Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350796/Gau-15059.inp" -scrdir="/scratch/webmo-13362/350796/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------- Pentane ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 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 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52632 B2 1.52683 B3 1.52683 B4 1.52632 B5 1.09409 B6 1.0946 B7 1.0946 B8 1.0972 B9 1.0972 B10 1.09855 B11 1.09855 B12 1.0972 B13 1.0972 B14 1.0946 B15 1.09409 B16 1.0946 A1 112.76152 A2 113.30254 A3 112.76152 A4 111.46417 A5 110.8063 A6 110.8063 A7 109.12236 A8 109.12236 A9 109.23034 A10 109.23034 A11 109.6098 A12 109.6098 A13 110.8063 A14 111.46417 A15 110.8063 D1 180. D2 180. D3 180. D4 -59.81676 D5 59.81676 D6 -57.94824 D7 57.94824 D8 -57.99043 D9 57.99043 D10 121.77666 D11 -121.77666 D12 59.81676 D13 180. D14 -59.81676 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 1.526317 3 6 0 1.407923 0.000000 2.117041 4 6 0 1.422340 0.000000 3.643800 5 6 0 2.835305 0.000000 4.221010 6 1 0 2.820863 0.000000 5.315001 7 1 0 3.389789 -0.884491 3.891813 8 1 0 3.389789 0.884491 3.891813 9 1 0 0.875617 0.878642 4.008408 10 1 0 0.875617 -0.878642 4.008408 11 1 0 1.954287 -0.879545 1.750041 12 1 0 1.954287 0.879545 1.750041 13 1 0 -0.544286 0.878642 1.894552 14 1 0 -0.544286 -0.878642 1.894552 15 1 0 0.514440 -0.884491 -0.388812 16 1 0 -1.018207 0.000000 -0.400347 17 1 0 0.514440 0.884491 -0.388812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526317 0.000000 3 C 2.542461 1.526827 0.000000 4 C 3.911563 2.550840 1.526827 0.000000 5 C 5.084868 3.911563 2.542461 1.526317 0.000000 6 H 6.017184 4.723494 3.496191 2.179170 1.094086 7 H 5.236335 4.227123 2.803558 2.171334 1.094599 8 H 5.236335 4.227123 2.803558 2.171334 1.094599 9 H 4.195957 2.774796 2.152355 1.097204 2.158144 10 H 4.195957 2.774796 2.152355 1.097204 2.158144 11 H 2.766854 2.154736 1.098545 2.154736 2.766854 12 H 2.766854 2.154736 1.098545 2.154736 2.766854 13 H 2.158144 1.097204 2.152355 2.774796 4.195957 14 H 2.158144 1.097204 2.152355 2.774796 4.195957 15 H 1.094599 2.171334 2.803558 4.227123 5.236335 16 H 1.094086 2.179170 3.496191 4.723494 6.017184 17 H 1.094599 2.171334 2.803558 4.227123 5.236335 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.769594 1.768982 0.000000 9 H 2.502634 3.072994 2.516881 0.000000 10 H 2.502634 2.516881 3.072994 1.757284 0.000000 11 H 3.772730 2.578348 3.124048 3.058589 2.502748 12 H 3.772730 3.124048 2.578348 2.502748 3.058589 13 H 4.878084 4.751277 4.412032 2.546470 3.093955 14 H 4.878084 4.412032 4.751277 3.093955 2.546470 15 H 6.215738 5.156684 5.451668 4.751277 4.412032 16 H 6.885032 6.215738 6.215738 4.878084 4.878084 17 H 6.215738 5.451668 5.156684 4.412032 4.751277 11 12 13 14 15 11 H 0.000000 12 H 1.759090 0.000000 13 H 3.058589 2.502748 0.000000 14 H 2.502748 3.058589 1.757284 0.000000 15 H 2.578348 3.124048 3.072994 2.516881 0.000000 16 H 3.772730 3.772730 2.502634 2.502634 1.769594 17 H 3.124048 2.578348 2.516881 3.072994 1.768982 16 17 16 H 0.000000 17 H 1.769594 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.542434 0.325993 2 6 0 0.000000 1.275420 -0.525076 3 6 0 0.000000 0.000000 0.314272 4 6 0 0.000000 -1.275420 -0.525076 5 6 0 0.000000 -2.542434 0.325993 6 1 0 0.000000 -3.442516 -0.296001 7 1 0 0.884491 -2.578342 0.969836 8 1 0 -0.884491 -2.578342 0.969836 9 1 0 -0.878642 -1.273235 -1.182221 10 1 0 0.878642 -1.273235 -1.182221 11 1 0 0.879545 0.000000 0.972453 12 1 0 -0.879545 0.000000 0.972453 13 1 0 -0.878642 1.273235 -1.182221 14 1 0 0.878642 1.273235 -1.182221 15 1 0 0.884491 2.578342 0.969836 16 1 0 0.000000 3.442516 -0.296001 17 1 0 -0.884491 2.578342 0.969836 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0256970 1.9495892 1.8494706 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 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 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 17 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 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.0367560361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 2.542434 0.325993 2 C 2 1.9255 1.100 0.000000 1.275420 -0.525076 3 C 3 1.9255 1.100 0.000000 0.000000 0.314272 4 C 4 1.9255 1.100 0.000000 -1.275420 -0.525076 5 C 5 1.9255 1.100 0.000000 -2.542434 0.325993 6 H 6 1.4430 1.100 0.000000 -3.442516 -0.296001 7 H 7 1.4430 1.100 0.884491 -2.578342 0.969836 8 H 8 1.4430 1.100 -0.884491 -2.578342 0.969836 9 H 9 1.4430 1.100 -0.878642 -1.273235 -1.182221 10 H 10 1.4430 1.100 0.878642 -1.273235 -1.182221 11 H 11 1.4430 1.100 0.879545 0.000000 0.972453 12 H 12 1.4430 1.100 -0.879545 0.000000 0.972453 13 H 13 1.4430 1.100 -0.878642 1.273235 -1.182221 14 H 14 1.4430 1.100 0.878642 1.273235 -1.182221 15 H 15 1.4430 1.100 0.884491 2.578342 0.969836 16 H 16 1.4430 1.100 0.000000 3.442516 -0.296001 17 H 17 1.4430 1.100 -0.884491 2.578342 0.969836 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.49D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (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=17081372. 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. Inv3: Mode=1 IEnd= 4831083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 6.87D-15 for 1208 18. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 152. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-13 for 1202 1147. Error on total polarization charges = 0.00872 SCF Done: E(RHF) = -196.332718014 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0010 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 6 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 5 NFV= 0 NROrb= 94 NOA= 16 NOB= 16 NVA= 78 NVB= 78 Fully in-core method, ICMem= 32137692. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2584713623D-01 E2= -0.7612426356D-01 alpha-beta T2 = 0.1685438429D+00 E2= -0.5070398444D+00 beta-beta T2 = 0.2584713623D-01 E2= -0.7612426356D-01 ANorm= 0.1104643886D+01 E2 = -0.6592883716D+00 EUMP2 = -0.19699200638536D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21469 -11.21463 -11.21218 -11.20981 -11.20981 Alpha occ. eigenvalues -- -1.07832 -1.01316 -0.91710 -0.81778 -0.78224 Alpha occ. eigenvalues -- -0.64455 -0.59615 -0.59117 -0.55200 -0.54595 Alpha occ. eigenvalues -- -0.52473 -0.49299 -0.47446 -0.45985 -0.45658 Alpha occ. eigenvalues -- -0.44537 Alpha virt. eigenvalues -- 0.23178 0.25160 0.27397 0.27989 0.30289 Alpha virt. eigenvalues -- 0.32630 0.32851 0.33197 0.34697 0.35273 Alpha virt. eigenvalues -- 0.35424 0.36506 0.39666 0.42795 0.45340 Alpha virt. eigenvalues -- 0.46208 0.69091 0.71685 0.71799 0.75143 Alpha virt. eigenvalues -- 0.76460 0.80867 0.81733 0.89059 0.92428 Alpha virt. eigenvalues -- 0.95159 0.96964 1.01589 1.05138 1.09583 Alpha virt. eigenvalues -- 1.12303 1.16454 1.16720 1.17240 1.19555 Alpha virt. eigenvalues -- 1.20410 1.20726 1.20960 1.21337 1.22083 Alpha virt. eigenvalues -- 1.22466 1.26187 1.26287 1.34791 1.58485 Alpha virt. eigenvalues -- 1.67982 1.68662 1.73161 1.74541 1.84779 Alpha virt. eigenvalues -- 1.98190 2.09127 2.09229 2.21890 2.22521 Alpha virt. eigenvalues -- 2.26040 2.29395 2.30902 2.32935 2.33648 Alpha virt. eigenvalues -- 2.41480 2.55215 2.56526 2.62558 2.65468 Alpha virt. eigenvalues -- 2.66534 2.74572 2.77425 2.77615 2.92190 Alpha virt. eigenvalues -- 2.93027 3.09785 3.15217 4.55941 4.64546 Alpha virt. eigenvalues -- 4.74935 4.84218 4.97550 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -11.21469 -11.21463 -11.21218 -11.20981 -11.20981 1 1 C 1S 0.04221 0.04367 -0.01818 0.70276 0.70260 2 2S 0.00113 0.00139 -0.00070 0.02007 0.02005 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 -0.00007 0.00011 -0.00005 -0.00002 5 2PZ -0.00002 0.00001 -0.00002 0.00002 0.00002 6 3S 0.00288 0.00165 0.00012 -0.01097 -0.01090 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00143 -0.00068 0.00007 0.00069 0.00058 9 3PZ -0.00063 -0.00073 0.00035 0.00024 0.00012 10 4XX -0.00018 -0.00011 -0.00004 -0.00126 -0.00128 11 4YY -0.00033 -0.00033 0.00005 -0.00127 -0.00128 12 4ZZ -0.00032 -0.00023 0.00005 -0.00127 -0.00126 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 -0.00015 -0.00017 0.00000 -0.00002 -0.00002 16 2 C 1S 0.69233 0.70284 -0.12053 -0.04383 -0.04496 17 2S 0.01978 0.02021 -0.00337 -0.00108 -0.00129 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00007 -0.00004 -0.00010 0.00000 0.00001 20 2PZ 0.00007 0.00002 -0.00002 -0.00002 -0.00001 21 3S -0.01160 -0.01221 0.00600 0.00249 0.00396 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00016 0.00049 -0.00165 0.00161 0.00071 24 3PZ -0.00084 -0.00024 0.00114 0.00059 0.00078 25 4XX -0.00113 -0.00105 0.00010 0.00004 -0.00002 26 4YY -0.00122 -0.00114 -0.00015 -0.00018 -0.00019 27 4ZZ -0.00119 -0.00112 -0.00007 -0.00008 -0.00014 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00001 0.00019 -0.00009 -0.00013 31 3 C 1S 0.17130 0.00000 0.98091 0.00000 0.01500 32 2S 0.00490 0.00000 0.02809 0.00000 0.00018 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00006 0.00000 -0.00018 0.00000 35 2PZ 0.00003 0.00000 -0.00003 0.00000 -0.00008 36 3S 0.00340 0.00000 -0.01824 0.00000 -0.00041 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00264 0.00000 0.00097 0.00000 39 3PZ -0.00161 0.00000 0.00103 0.00000 0.00097 40 4XX -0.00043 0.00000 -0.00150 0.00000 -0.00011 41 4YY -0.00074 0.00000 -0.00149 0.00000 -0.00002 42 4ZZ -0.00066 0.00000 -0.00152 0.00000 -0.00008 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 0.00000 0.00024 0.00000 -0.00005 0.00000 46 4 C 1S 0.69233 -0.70284 -0.12053 0.04383 -0.04496 47 2S 0.01978 -0.02021 -0.00337 0.00108 -0.00129 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00007 -0.00004 0.00010 0.00000 -0.00001 50 2PZ 0.00007 -0.00002 -0.00002 0.00002 -0.00001 51 3S -0.01160 0.01221 0.00600 -0.00249 0.00396 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00016 0.00049 0.00165 0.00161 -0.00071 54 3PZ -0.00084 0.00024 0.00114 -0.00059 0.00078 55 4XX -0.00113 0.00105 0.00010 -0.00004 -0.00002 56 4YY -0.00122 0.00114 -0.00015 0.00018 -0.00019 57 4ZZ -0.00119 0.00112 -0.00007 0.00008 -0.00014 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 0.00001 -0.00019 -0.00009 0.00013 61 5 C 1S 0.04221 -0.04367 -0.01818 -0.70276 0.70260 62 2S 0.00113 -0.00139 -0.00070 -0.02007 0.02005 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00003 -0.00007 -0.00011 -0.00005 0.00002 65 2PZ -0.00002 -0.00001 -0.00002 -0.00002 0.00002 66 3S 0.00288 -0.00165 0.00012 0.01097 -0.01090 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00143 -0.00068 -0.00007 0.00069 -0.00058 69 3PZ -0.00063 0.00073 0.00035 -0.00024 0.00012 70 4XX -0.00018 0.00011 -0.00004 0.00126 -0.00128 71 4YY -0.00033 0.00033 0.00005 0.00127 -0.00128 72 4ZZ -0.00032 0.00023 0.00005 0.00127 -0.00126 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 0.00015 -0.00017 0.00000 -0.00002 0.00002 76 6 H 1S -0.00010 0.00009 -0.00001 -0.00009 0.00008 77 2S 0.00014 0.00009 0.00020 -0.00165 0.00173 78 7 H 1S -0.00015 0.00006 0.00000 -0.00013 0.00011 79 2S 0.00003 -0.00016 -0.00032 -0.00183 0.00189 80 8 H 1S -0.00015 0.00006 0.00000 -0.00013 0.00011 81 2S 0.00003 -0.00016 -0.00032 -0.00183 0.00189 82 9 H 1S 0.00013 -0.00018 -0.00017 0.00007 -0.00014 83 2S 0.00169 -0.00213 -0.00026 0.00006 -0.00010 84 10 H 1S 0.00013 -0.00018 -0.00017 0.00007 -0.00014 85 2S 0.00169 -0.00213 -0.00026 0.00006 -0.00010 86 11 H 1S -0.00017 0.00000 0.00027 0.00000 -0.00007 87 2S 0.00053 0.00000 0.00273 0.00000 -0.00038 88 12 H 1S -0.00017 0.00000 0.00027 0.00000 -0.00007 89 2S 0.00053 0.00000 0.00273 0.00000 -0.00038 90 13 H 1S 0.00013 0.00018 -0.00017 -0.00007 -0.00014 91 2S 0.00169 0.00213 -0.00026 -0.00006 -0.00010 92 14 H 1S 0.00013 0.00018 -0.00017 -0.00007 -0.00014 93 2S 0.00169 0.00213 -0.00026 -0.00006 -0.00010 94 15 H 1S -0.00015 -0.00006 0.00000 0.00013 0.00011 95 2S 0.00003 0.00016 -0.00032 0.00183 0.00189 96 16 H 1S -0.00010 -0.00009 -0.00001 0.00009 0.00008 97 2S 0.00014 -0.00009 0.00020 0.00165 0.00173 98 17 H 1S -0.00015 -0.00006 0.00000 0.00013 0.00011 99 2S 0.00003 0.00016 -0.00032 0.00183 0.00189 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -1.07832 -1.01316 -0.91710 -0.81778 -0.78224 1 1 C 1S -0.06296 -0.10689 -0.11581 0.08443 -0.03319 2 2S 0.11677 0.19796 0.21411 -0.15664 0.06281 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.03709 -0.03487 0.02411 -0.08866 0.03929 5 2PZ -0.01823 -0.02210 0.00317 -0.06238 0.07347 6 3S 0.09268 0.17779 0.22763 -0.19131 0.07655 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00432 -0.00425 0.00738 -0.02784 0.01352 9 3PZ -0.00232 -0.00248 0.00364 -0.02172 0.02435 10 4XX 0.00108 0.00323 0.00654 -0.00957 0.00673 11 4YY 0.00617 0.00728 0.00231 0.00330 -0.00279 12 4ZZ 0.00269 0.00482 0.00552 -0.00339 -0.00010 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 0.00364 0.00286 -0.00332 0.01014 -0.00655 16 2 C 1S -0.10455 -0.09883 0.00847 -0.09792 0.07811 17 2S 0.19372 0.18310 -0.01570 0.18258 -0.14808 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.02455 0.04643 0.12377 -0.04647 -0.03135 20 2PZ 0.03262 0.02530 0.00367 -0.05453 0.12836 21 3S 0.15562 0.16463 -0.01800 0.22179 -0.17949 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00371 0.00842 0.02877 -0.01648 -0.00946 24 3PZ 0.00416 0.00208 0.00031 -0.02305 0.04957 25 4XX 0.00160 0.00269 -0.00060 0.01001 -0.01353 26 4YY 0.00823 0.00462 0.00010 -0.00651 0.00755 27 4ZZ 0.00418 0.00432 -0.00003 0.00368 -0.00074 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 -0.00244 0.00539 0.01337 -0.00613 -0.00498 31 3 C 1S -0.12088 0.00000 0.10849 0.00000 -0.09779 32 2S 0.22360 0.00000 -0.20154 0.00000 0.18403 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.09222 0.00000 0.12161 0.00000 35 2PZ -0.03681 0.00000 0.00814 0.00000 0.15091 36 3S 0.17968 0.00000 -0.20873 0.00000 0.22791 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.01736 0.00000 0.03189 0.00000 39 3PZ -0.00385 0.00000 -0.00390 0.00000 0.06083 40 4XX 0.00183 0.00000 -0.00555 0.00000 0.01622 41 4YY 0.00966 0.00000 0.00047 0.00000 -0.00928 42 4ZZ 0.00459 0.00000 -0.00495 0.00000 0.00115 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 0.00000 -0.00976 0.00000 -0.01430 0.00000 46 4 C 1S -0.10455 0.09883 0.00847 0.09792 0.07811 47 2S 0.19372 -0.18310 -0.01570 -0.18258 -0.14808 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.02455 0.04643 -0.12377 -0.04647 0.03135 50 2PZ 0.03262 -0.02530 0.00367 0.05453 0.12836 51 3S 0.15562 -0.16463 -0.01800 -0.22179 -0.17949 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00371 0.00842 -0.02877 -0.01648 0.00946 54 3PZ 0.00416 -0.00208 0.00031 0.02305 0.04957 55 4XX 0.00160 -0.00269 -0.00060 -0.01001 -0.01353 56 4YY 0.00823 -0.00462 0.00010 0.00651 0.00755 57 4ZZ 0.00418 -0.00432 -0.00003 -0.00368 -0.00074 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 0.00244 0.00539 -0.01337 -0.00613 0.00498 61 5 C 1S -0.06296 0.10689 -0.11581 -0.08443 -0.03319 62 2S 0.11677 -0.19796 0.21411 0.15664 0.06281 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.03709 -0.03487 -0.02411 -0.08866 -0.03929 65 2PZ -0.01823 0.02210 0.00317 0.06238 0.07347 66 3S 0.09268 -0.17779 0.22763 0.19131 0.07655 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00432 -0.00425 -0.00738 -0.02784 -0.01352 69 3PZ -0.00232 0.00248 0.00364 0.02172 0.02435 70 4XX 0.00108 -0.00323 0.00654 0.00957 0.00673 71 4YY 0.00617 -0.00728 0.00231 -0.00330 -0.00279 72 4ZZ 0.00269 -0.00482 0.00552 0.00339 -0.00010 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 -0.00364 0.00286 0.00332 0.01014 0.00655 76 6 H 1S 0.03103 -0.06245 0.08845 0.08240 0.02174 77 2S 0.00440 -0.01291 0.02731 0.03440 0.00905 78 7 H 1S 0.03421 -0.06301 0.08123 0.08342 0.05005 79 2S 0.00619 -0.01326 0.02246 0.03319 0.02532 80 8 H 1S 0.03421 -0.06301 0.08123 0.08342 0.05005 81 2S 0.00619 -0.01326 0.02246 0.03319 0.02532 82 9 H 1S 0.05603 -0.05640 -0.00690 -0.08869 -0.10131 83 2S 0.00909 -0.01037 -0.00217 -0.03231 -0.04672 84 10 H 1S 0.05603 -0.05640 -0.00690 -0.08869 -0.10131 85 2S 0.00909 -0.01037 -0.00217 -0.03231 -0.04672 86 11 H 1S 0.06483 0.00000 -0.07136 0.00000 0.12324 87 2S 0.01027 0.00000 -0.01718 0.00000 0.05562 88 12 H 1S 0.06483 0.00000 -0.07136 0.00000 0.12324 89 2S 0.01027 0.00000 -0.01718 0.00000 0.05562 90 13 H 1S 0.05603 0.05640 -0.00690 0.08869 -0.10131 91 2S 0.00909 0.01037 -0.00217 0.03231 -0.04672 92 14 H 1S 0.05603 0.05640 -0.00690 0.08869 -0.10131 93 2S 0.00909 0.01037 -0.00217 0.03231 -0.04672 94 15 H 1S 0.03421 0.06301 0.08123 -0.08342 0.05005 95 2S 0.00619 0.01326 0.02246 -0.03319 0.02532 96 16 H 1S 0.03103 0.06245 0.08845 -0.08240 0.02174 97 2S 0.00440 0.01291 0.02731 -0.03440 0.00905 98 17 H 1S 0.03421 0.06301 0.08123 -0.08342 0.05005 99 2S 0.00619 0.01326 0.02246 -0.03319 0.02532 11 12 13 14 15 (B1)--O (B2)--O (A2)--O (A1)--O (A1)--O Eigenvalues -- -0.64455 -0.59615 -0.59117 -0.55200 -0.54595 1 1 C 1S 0.00000 0.00257 0.00000 0.00232 0.00257 2 2S 0.00000 -0.00380 0.00000 0.00108 -0.00555 3 2PX 0.13007 0.00000 0.22966 0.00000 0.00000 4 2PY 0.00000 -0.16131 0.00000 -0.14640 0.25033 5 2PZ 0.00000 0.15999 0.00000 -0.19255 -0.16590 6 3S 0.00000 -0.01099 0.00000 -0.02285 -0.00700 7 3PX 0.05763 0.00000 0.11423 0.00000 0.00000 8 3PY 0.00000 -0.07819 0.00000 -0.06851 0.13088 9 3PZ 0.00000 0.08212 0.00000 -0.09610 -0.09472 10 4XX 0.00000 0.00977 0.00000 -0.01328 -0.01152 11 4YY 0.00000 -0.00720 0.00000 0.01045 0.01228 12 4ZZ 0.00000 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1S -0.00164 0.02532 0.06136 0.00005 0.03164 81 2S -0.00071 0.01077 0.03784 0.00004 0.01949 82 9 H 1S 0.00000 -0.00012 -0.00008 -0.00015 -0.00023 83 2S 0.00013 -0.00200 -0.00140 -0.00197 -0.00325 84 10 H 1S 0.00000 -0.00012 -0.00008 -0.00015 -0.00023 85 2S 0.00013 -0.00200 -0.00140 -0.00197 -0.00325 86 11 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 87 2S 0.00001 -0.00014 -0.00002 -0.00031 0.00009 88 12 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 89 2S 0.00001 -0.00014 -0.00002 -0.00031 0.00009 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.28276 67 3PX 0.00000 0.11425 68 3PY 0.00000 0.00000 0.09973 69 3PZ 0.00000 0.00000 0.00000 0.10794 70 4XX 0.00495 0.00000 0.00000 0.00000 0.00209 71 4YY 0.00266 0.00000 0.00000 0.00000 -0.00059 72 4ZZ 0.00359 0.00000 0.00000 0.00000 0.00013 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 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.03739 0.00000 0.04684 0.02521 -0.00094 77 2S 0.01910 0.00000 0.04492 0.02404 -0.00294 78 7 H 1S 0.03715 0.04759 -0.00006 0.02389 0.00439 79 2S 0.01710 0.04645 -0.00004 0.02321 0.00386 80 8 H 1S 0.03715 0.04759 -0.00006 0.02389 0.00439 81 2S 0.01710 0.04645 -0.00004 0.02321 0.00386 82 9 H 1S -0.00239 -0.00142 -0.00141 -0.00284 0.00000 83 2S -0.00698 -0.00453 -0.00350 -0.00825 0.00023 84 10 H 1S -0.00239 -0.00142 -0.00141 -0.00284 0.00000 85 2S -0.00698 -0.00453 -0.00350 -0.00825 0.00023 86 11 H 1S -0.00029 -0.00008 -0.00034 0.00000 0.00000 87 2S -0.00140 0.00001 -0.00078 0.00037 0.00002 88 12 H 1S -0.00029 -0.00008 -0.00034 0.00000 0.00000 89 2S -0.00140 0.00001 -0.00078 0.00037 0.00002 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00003 0.00001 -0.00003 -0.00001 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00003 0.00001 -0.00003 -0.00001 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00217 72 4ZZ -0.00006 0.00029 73 4XY 0.00000 0.00000 0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00303 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00222 76 6 H 1S 0.00493 0.00044 0.00000 0.00000 0.00490 77 2S 0.00464 0.00004 0.00000 0.00000 0.00097 78 7 H 1S -0.00100 0.00076 0.00002 0.00508 0.00001 79 2S -0.00300 0.00068 0.00001 0.00108 0.00000 80 8 H 1S -0.00100 0.00076 0.00002 0.00508 0.00001 81 2S -0.00300 0.00068 0.00001 0.00108 0.00000 82 9 H 1S -0.00002 0.00002 0.00002 0.00004 0.00002 83 2S -0.00041 0.00021 0.00008 0.00021 0.00002 84 10 H 1S -0.00002 0.00002 0.00002 0.00004 0.00002 85 2S -0.00041 0.00021 0.00008 0.00021 0.00002 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00007 0.00002 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00007 0.00002 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.20760 77 2S 0.10168 0.12555 78 7 H 1S -0.00041 -0.00574 0.20765 79 2S -0.00589 -0.01553 0.10352 0.13197 80 8 H 1S -0.00041 -0.00574 -0.00042 -0.00610 0.20765 81 2S -0.00589 -0.01553 -0.00610 -0.01654 0.10352 82 9 H 1S -0.00001 -0.00036 0.00000 0.00034 -0.00001 83 2S -0.00041 -0.00175 0.00031 0.00356 -0.00043 84 10 H 1S -0.00001 -0.00036 -0.00001 -0.00042 0.00000 85 2S -0.00041 -0.00175 -0.00043 -0.00207 0.00031 86 11 H 1S 0.00000 0.00000 0.00000 0.00020 0.00000 87 2S 0.00000 -0.00006 0.00019 0.00219 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 89 2S 0.00000 -0.00006 0.00001 0.00013 0.00019 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00001 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.13197 82 9 H 1S -0.00042 0.20935 83 2S -0.00207 0.10643 0.14030 84 10 H 1S 0.00034 -0.00045 -0.00659 0.20935 85 2S 0.00356 -0.00659 -0.01843 0.10643 0.14030 86 11 H 1S 0.00001 0.00000 0.00035 -0.00001 -0.00044 87 2S 0.00013 0.00035 0.00385 -0.00044 -0.00214 88 12 H 1S 0.00020 -0.00001 -0.00044 0.00000 0.00035 89 2S 0.00219 -0.00044 -0.00214 0.00035 0.00385 90 13 H 1S 0.00000 0.00000 0.00018 0.00000 0.00002 91 2S 0.00001 0.00018 0.00212 0.00002 0.00017 92 14 H 1S 0.00000 0.00000 0.00002 0.00000 0.00018 93 2S 0.00000 0.00002 0.00017 0.00018 0.00212 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00001 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00001 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.20898 87 2S 0.10686 0.14279 88 12 H 1S -0.00045 -0.00662 0.20898 89 2S -0.00662 -0.01839 0.10686 0.14279 90 13 H 1S 0.00000 0.00035 -0.00001 -0.00044 0.20935 91 2S 0.00035 0.00385 -0.00044 -0.00214 0.10643 92 14 H 1S -0.00001 -0.00044 0.00000 0.00035 -0.00045 93 2S -0.00044 -0.00214 0.00035 0.00385 -0.00659 94 15 H 1S 0.00000 0.00019 0.00000 0.00001 0.00000 95 2S 0.00020 0.00219 0.00001 0.00013 0.00034 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 97 2S 0.00000 -0.00006 0.00000 -0.00006 -0.00036 98 17 H 1S 0.00000 0.00001 0.00000 0.00019 -0.00001 99 2S 0.00001 0.00013 0.00020 0.00219 -0.00042 91 92 93 94 95 91 2S 0.14030 92 14 H 1S -0.00659 0.20935 93 2S -0.01843 0.10643 0.14030 94 15 H 1S 0.00031 -0.00001 -0.00043 0.20765 95 2S 0.00356 -0.00042 -0.00207 0.10352 0.13197 96 16 H 1S -0.00041 -0.00001 -0.00041 -0.00041 -0.00589 97 2S -0.00175 -0.00036 -0.00175 -0.00574 -0.01553 98 17 H 1S -0.00043 0.00000 0.00031 -0.00042 -0.00610 99 2S -0.00207 0.00034 0.00356 -0.00610 -0.01654 96 97 98 99 96 16 H 1S 0.20760 97 2S 0.10168 0.12555 98 17 H 1S -0.00041 -0.00574 0.20765 99 2S -0.00589 -0.01553 0.10352 0.13197 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.62648 3 2PX 0.68757 4 2PY 0.68115 5 2PZ 0.68196 6 3S 0.65159 7 3PX 0.39330 8 3PY 0.32042 9 3PZ 0.36406 10 4XX 0.01977 11 4YY 0.01737 12 4ZZ 0.01133 13 4XY 0.00136 14 4XZ 0.01674 15 4YZ 0.01349 16 2 C 1S 1.99684 17 2S 0.62754 18 2PX 0.68652 19 2PY 0.67159 20 2PZ 0.67427 21 3S 0.61378 22 3PX 0.38779 23 3PY 0.24316 24 3PZ 0.32116 25 4XX 0.01981 26 4YY 0.01356 27 4ZZ 0.01030 28 4XY 0.00279 29 4XZ 0.01921 30 4YZ 0.01306 31 3 C 1S 1.99685 32 2S 0.62853 33 2PX 0.68348 34 2PY 0.67663 35 2PZ 0.67136 36 3S 0.61027 37 3PX 0.38921 38 3PY 0.23916 39 3PZ 0.32472 40 4XX 0.01960 41 4YY 0.01393 42 4ZZ 0.00976 43 4XY 0.00278 44 4XZ 0.01934 45 4YZ 0.01292 46 4 C 1S 1.99684 47 2S 0.62754 48 2PX 0.68652 49 2PY 0.67159 50 2PZ 0.67427 51 3S 0.61378 52 3PX 0.38779 53 3PY 0.24316 54 3PZ 0.32116 55 4XX 0.01981 56 4YY 0.01356 57 4ZZ 0.01030 58 4XY 0.00279 59 4XZ 0.01921 60 4YZ 0.01306 61 5 C 1S 1.99664 62 2S 0.62648 63 2PX 0.68757 64 2PY 0.68115 65 2PZ 0.68196 66 3S 0.65159 67 3PX 0.39330 68 3PY 0.32042 69 3PZ 0.36406 70 4XX 0.01977 71 4YY 0.01737 72 4ZZ 0.01133 73 4XY 0.00136 74 4XZ 0.01674 75 4YZ 0.01349 76 6 H 1S 0.52428 77 2S 0.31439 78 7 H 1S 0.52440 79 2S 0.31851 80 8 H 1S 0.52440 81 2S 0.31851 82 9 H 1S 0.52765 83 2S 0.31879 84 10 H 1S 0.52765 85 2S 0.31879 86 11 H 1S 0.52709 87 2S 0.32168 88 12 H 1S 0.52709 89 2S 0.32168 90 13 H 1S 0.52765 91 2S 0.31879 92 14 H 1S 0.52765 93 2S 0.31879 94 15 H 1S 0.52440 95 2S 0.31851 96 16 H 1S 0.52428 97 2S 0.31439 98 17 H 1S 0.52440 99 2S 0.31851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.105819 0.340177 -0.057658 0.004137 -0.000098 0.000001 2 C 0.340177 5.060532 0.352449 -0.052362 0.004137 -0.000088 3 C -0.057658 0.352449 5.096709 0.352449 -0.057658 0.004427 4 C 0.004137 -0.052362 0.352449 5.060532 0.340177 -0.035877 5 C -0.000098 0.004137 -0.057658 0.340177 5.105819 0.394015 6 H 0.000001 -0.000088 0.004427 -0.035877 0.394015 0.536506 7 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 8 H -0.000001 -0.000066 -0.003755 -0.038574 0.391324 -0.027567 9 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 10 H -0.000061 -0.003148 -0.043341 0.399553 -0.039964 -0.002532 11 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 12 H -0.002890 -0.041560 0.395894 -0.041560 -0.002890 -0.000058 13 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 14 H -0.039964 0.399553 -0.043341 -0.003148 -0.000061 0.000001 15 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 16 H 0.394015 -0.035877 0.004427 -0.000088 0.000001 0.000000 17 H 0.391324 -0.038574 -0.003755 -0.000066 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000001 -0.000001 -0.000061 -0.000061 -0.002890 -0.002890 2 C -0.000066 -0.000066 -0.003148 -0.003148 -0.041560 -0.041560 3 C -0.003755 -0.003755 -0.043341 -0.043341 0.395894 0.395894 4 C -0.038574 -0.038574 0.399553 0.399553 -0.041560 -0.041560 5 C 0.391324 0.391324 -0.039964 -0.039964 -0.002890 -0.002890 6 H -0.027567 -0.027567 -0.002532 -0.002532 -0.000058 -0.000058 7 H 0.546666 -0.029153 0.004210 -0.002922 0.002574 0.000160 8 H -0.029153 0.546666 -0.002922 0.004210 0.000160 0.002574 9 H 0.004210 -0.002922 0.562500 -0.032065 0.004541 -0.003030 10 H -0.002922 0.004210 -0.032065 0.562500 -0.003030 0.004541 11 H 0.002574 0.000160 0.004541 -0.003030 0.565483 -0.032081 12 H 0.000160 0.002574 -0.003030 0.004541 -0.032081 0.565483 13 H -0.000001 0.000013 0.002478 0.000209 0.004541 -0.003030 14 H 0.000013 -0.000001 0.000209 0.002478 -0.003030 0.004541 15 H -0.000001 0.000000 -0.000001 0.000013 0.002574 0.000160 16 H 0.000000 0.000000 0.000001 0.000001 -0.000058 -0.000058 17 H 0.000000 -0.000001 0.000013 -0.000001 0.000160 0.002574 13 14 15 16 17 1 C -0.039964 -0.039964 0.391324 0.394015 0.391324 2 C 0.399553 0.399553 -0.038574 -0.035877 -0.038574 3 C -0.043341 -0.043341 -0.003755 0.004427 -0.003755 4 C -0.003148 -0.003148 -0.000066 -0.000088 -0.000066 5 C -0.000061 -0.000061 -0.000001 0.000001 -0.000001 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000001 0.000013 -0.000001 0.000000 0.000000 8 H 0.000013 -0.000001 0.000000 0.000000 -0.000001 9 H 0.002478 0.000209 -0.000001 0.000001 0.000013 10 H 0.000209 0.002478 0.000013 0.000001 -0.000001 11 H 0.004541 -0.003030 0.002574 -0.000058 0.000160 12 H -0.003030 0.004541 0.000160 -0.000058 0.002574 13 H 0.562500 -0.032065 0.004210 -0.002532 -0.002922 14 H -0.032065 0.562500 -0.002922 -0.002532 0.004210 15 H 0.004210 -0.002922 0.546666 -0.027567 -0.029153 16 H -0.002532 -0.002532 -0.027567 0.536506 -0.027567 17 H -0.002922 0.004210 -0.029153 -0.027567 0.546666 Mulliken charges: 1 1 C -0.483211 2 C -0.301378 3 C -0.298548 4 C -0.301378 5 C -0.483211 6 H 0.161328 7 H 0.157093 8 H 0.157093 9 H 0.153560 10 H 0.153560 11 H 0.151228 12 H 0.151228 13 H 0.153560 14 H 0.153560 15 H 0.157093 16 H 0.161328 17 H 0.157093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007696 2 C 0.005742 3 C 0.003909 4 C 0.005742 5 C -0.007696 Electronic spatial extent (au): = 715.9545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0714 Tot= 0.0714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6914 YY= -36.5157 ZZ= -35.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9509 YY= -0.8734 ZZ= -0.0775 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1412 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4728 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5562 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.3791 YYYY= -825.3286 ZZZZ= -120.6044 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.8496 XXZZ= -28.5756 YYZZ= -155.9191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.850367560361D+02 E-N=-8.259347920820D+02 KE= 1.961352103551D+02 Symmetry A1 KE= 1.102139768621D+02 Symmetry A2 KE= 3.932421138730D+00 Symmetry B1 KE= 5.709772572516D+00 Symmetry B2 KE= 7.627903978180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.214690 16.003321 2 (B2)--O -11.214628 16.005891 3 (A1)--O -11.212185 16.008301 4 (B2)--O -11.209812 16.004300 5 (A1)--O -11.209810 16.004334 6 (A1)--O -1.078317 1.275205 7 (B2)--O -1.013161 1.302541 8 (A1)--O -0.917100 1.330188 9 (B2)--O -0.817780 1.326588 10 (A1)--O -0.782235 1.147991 11 (B1)--O -0.644545 0.823190 12 (B2)--O -0.596153 0.966727 13 (A2)--O -0.591174 0.905450 14 (A1)--O -0.551997 1.142819 15 (A1)--O -0.545949 1.028609 16 (B1)--O -0.524730 1.005807 17 (B2)--O -0.492994 1.148279 18 (A2)--O -0.474457 1.060761 19 (A1)--O -0.459848 1.166219 20 (B1)--O -0.456577 1.025889 21 (B2)--O -0.445369 1.385194 22 (A1)--V 0.231781 0.756753 23 (B2)--V 0.251599 0.854176 24 (B1)--V 0.273975 0.740883 25 (A1)--V 0.279886 0.851401 26 (A1)--V 0.302888 0.934057 27 (B2)--V 0.326297 0.813187 28 (A2)--V 0.328507 0.796151 29 (A1)--V 0.331974 0.941628 30 (B1)--V 0.346972 0.804180 31 (B2)--V 0.352726 0.968922 32 (A2)--V 0.354240 0.806189 33 (B1)--V 0.365057 0.843109 34 (A1)--V 0.396661 1.190500 35 (B2)--V 0.427951 1.124846 36 (A1)--V 0.453396 1.367495 37 (B2)--V 0.462079 1.367330 38 (A1)--V 0.690907 1.672066 39 (A1)--V 0.716854 1.672973 40 (B2)--V 0.717995 1.661546 41 (A2)--V 0.751426 1.578848 42 (B1)--V 0.764595 1.602784 43 (B1)--V 0.808669 1.726840 44 (B2)--V 0.817327 2.047505 45 (A1)--V 0.890592 2.041015 46 (B2)--V 0.924281 2.872612 47 (A2)--V 0.951593 2.075286 48 (A1)--V 0.969639 2.943053 49 (A1)--V 1.015892 2.600624 50 (B2)--V 1.051377 2.551453 51 (B1)--V 1.095828 2.851930 52 (B1)--V 1.123034 2.710683 53 (B2)--V 1.164539 2.694987 54 (A1)--V 1.167205 2.682341 55 (A2)--V 1.172400 2.699012 56 (A1)--V 1.195551 2.590014 57 (B1)--V 1.204095 2.652147 58 (A2)--V 1.207256 2.572152 59 (B2)--V 1.209596 2.301849 60 (A1)--V 1.213370 2.424722 61 (B2)--V 1.220829 2.582808 62 (A1)--V 1.224661 2.464439 63 (A1)--V 1.261867 2.739976 64 (B2)--V 1.262866 2.783494 65 (B1)--V 1.347914 2.231009 66 (B2)--V 1.584849 2.418536 67 (A1)--V 1.679819 2.371538 68 (A2)--V 1.686618 2.561067 69 (A1)--V 1.731613 2.651979 70 (B2)--V 1.745412 2.445025 71 (B2)--V 1.847792 2.776497 72 (A1)--V 1.981896 2.832498 73 (B1)--V 2.091270 2.929946 74 (A1)--V 2.092286 2.929619 75 (A2)--V 2.218899 3.092605 76 (B2)--V 2.225209 3.367949 77 (A1)--V 2.260402 3.285136 78 (B2)--V 2.293950 3.273525 79 (B1)--V 2.309020 3.218824 80 (A1)--V 2.329353 3.395044 81 (B2)--V 2.336481 3.410355 82 (A2)--V 2.414799 3.343671 83 (A1)--V 2.552152 3.595036 84 (B1)--V 2.565262 3.579617 85 (B1)--V 2.625581 3.662449 86 (B2)--V 2.654681 3.687421 87 (A2)--V 2.665336 3.663572 88 (A2)--V 2.745717 3.759769 89 (B1)--V 2.774249 3.785099 90 (A1)--V 2.776154 3.823985 91 (A1)--V 2.921903 4.223256 92 (B2)--V 2.930272 4.201728 93 (A1)--V 3.097847 4.311284 94 (B2)--V 3.152175 4.396443 95 (A1)--V 4.559407 10.195678 96 (B2)--V 4.645463 10.282397 97 (A1)--V 4.749347 10.346305 98 (B2)--V 4.842178 10.346258 99 (A1)--V 4.975500 10.430666 Total kinetic energy from orbitals= 1.961352103551D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: Pentane Storage needed: 30386 in NPA, 39805 in NBO ( 33552817 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99948 -11.07023 2 C 1 S Val( 2S) 1.09528 -0.27263 3 C 1 S Ryd( 3S) 0.00043 1.49975 4 C 1 S Ryd( 4S) 0.00001 4.66878 5 C 1 px Val( 2p) 1.22218 -0.05911 6 C 1 px Ryd( 3p) 0.00146 0.86316 7 C 1 py Val( 2p) 1.12850 -0.04197 8 C 1 py Ryd( 3p) 0.00189 0.84530 9 C 1 pz Val( 2p) 1.17828 -0.05034 10 C 1 pz Ryd( 3p) 0.00179 0.84572 11 C 1 dxy Ryd( 3d) 0.00007 2.12502 12 C 1 dxz Ryd( 3d) 0.00222 2.53401 13 C 1 dyz Ryd( 3d) 0.00177 2.56930 14 C 1 dx2y2 Ryd( 3d) 0.00196 2.55663 15 C 1 dz2 Ryd( 3d) 0.00008 2.10797 16 C 2 S Cor( 1S) 1.99936 -11.06826 17 C 2 S Val( 2S) 1.02943 -0.23769 18 C 2 S Ryd( 3S) 0.00098 1.62339 19 C 2 S Ryd( 4S) 0.00001 4.72599 20 C 2 px Val( 2p) 1.21923 -0.05315 21 C 2 px Ryd( 3p) 0.00358 1.02877 22 C 2 py Val( 2p) 1.02851 -0.02099 23 C 2 py Ryd( 3p) 0.00235 0.89730 24 C 2 pz Val( 2p) 1.13390 -0.04006 25 C 2 pz Ryd( 3p) 0.00138 0.85628 26 C 2 dxy Ryd( 3d) 0.00016 2.18025 27 C 2 dxz Ryd( 3d) 0.00245 2.55268 28 C 2 dyz Ryd( 3d) 0.00158 2.63609 29 C 2 dx2y2 Ryd( 3d) 0.00194 2.59941 30 C 2 dz2 Ryd( 3d) 0.00014 2.17238 31 C 3 S Cor( 1S) 1.99934 -11.06387 32 C 3 S Val( 2S) 1.02697 -0.23334 33 C 3 S Ryd( 3S) 0.00120 1.62480 34 C 3 S Ryd( 4S) 0.00001 4.72219 35 C 3 px Val( 2p) 1.21802 -0.05378 36 C 3 px Ryd( 3p) 0.00368 1.06461 37 C 3 py Val( 2p) 1.03236 -0.02218 38 C 3 py Ryd( 3p) 0.00346 0.97036 39 C 3 pz Val( 2p) 1.13515 -0.03930 40 C 3 pz Ryd( 3p) 0.00167 0.88552 41 C 3 dxy Ryd( 3d) 0.00016 2.18816 42 C 3 dxz Ryd( 3d) 0.00249 2.55223 43 C 3 dyz Ryd( 3d) 0.00159 2.64381 44 C 3 dx2y2 Ryd( 3d) 0.00193 2.61240 45 C 3 dz2 Ryd( 3d) 0.00014 2.17727 46 C 4 S Cor( 1S) 1.99936 -11.06826 47 C 4 S Val( 2S) 1.02943 -0.23769 48 C 4 S Ryd( 3S) 0.00098 1.62339 49 C 4 S Ryd( 4S) 0.00001 4.72599 50 C 4 px Val( 2p) 1.21923 -0.05315 51 C 4 px Ryd( 3p) 0.00358 1.02877 52 C 4 py Val( 2p) 1.02851 -0.02099 53 C 4 py Ryd( 3p) 0.00235 0.89730 54 C 4 pz Val( 2p) 1.13390 -0.04006 55 C 4 pz Ryd( 3p) 0.00138 0.85628 56 C 4 dxy Ryd( 3d) 0.00016 2.18025 57 C 4 dxz Ryd( 3d) 0.00245 2.55268 58 C 4 dyz Ryd( 3d) 0.00158 2.63609 59 C 4 dx2y2 Ryd( 3d) 0.00194 2.59941 60 C 4 dz2 Ryd( 3d) 0.00014 2.17238 61 C 5 S Cor( 1S) 1.99948 -11.07023 62 C 5 S Val( 2S) 1.09528 -0.27263 63 C 5 S Ryd( 3S) 0.00043 1.49975 64 C 5 S Ryd( 4S) 0.00001 4.66878 65 C 5 px Val( 2p) 1.22218 -0.05911 66 C 5 px Ryd( 3p) 0.00146 0.86316 67 C 5 py Val( 2p) 1.12850 -0.04197 68 C 5 py Ryd( 3p) 0.00189 0.84530 69 C 5 pz Val( 2p) 1.17828 -0.05034 70 C 5 pz Ryd( 3p) 0.00179 0.84572 71 C 5 dxy Ryd( 3d) 0.00007 2.12502 72 C 5 dxz Ryd( 3d) 0.00222 2.53401 73 C 5 dyz Ryd( 3d) 0.00177 2.56930 74 C 5 dx2y2 Ryd( 3d) 0.00196 2.55663 75 C 5 dz2 Ryd( 3d) 0.00008 2.10797 76 H 6 S Val( 1S) 0.78166 0.18004 77 H 6 S Ryd( 2S) 0.00067 0.82578 78 H 7 S Val( 1S) 0.78771 0.17295 79 H 7 S Ryd( 2S) 0.00093 0.84249 80 H 8 S Val( 1S) 0.78771 0.17295 81 H 8 S Ryd( 2S) 0.00093 0.84249 82 H 9 S Val( 1S) 0.78647 0.17924 83 H 9 S Ryd( 2S) 0.00142 0.84973 84 H 10 S Val( 1S) 0.78647 0.17924 85 H 10 S Ryd( 2S) 0.00142 0.84973 86 H 11 S Val( 1S) 0.78862 0.17590 87 H 11 S Ryd( 2S) 0.00150 0.86001 88 H 12 S Val( 1S) 0.78862 0.17590 89 H 12 S Ryd( 2S) 0.00150 0.86001 90 H 13 S Val( 1S) 0.78647 0.17924 91 H 13 S Ryd( 2S) 0.00142 0.84973 92 H 14 S Val( 1S) 0.78647 0.17924 93 H 14 S Ryd( 2S) 0.00142 0.84973 94 H 15 S Val( 1S) 0.78771 0.17295 95 H 15 S Ryd( 2S) 0.00093 0.84249 96 H 16 S Val( 1S) 0.78166 0.18004 97 H 16 S Ryd( 2S) 0.00067 0.82578 98 H 17 S Val( 1S) 0.78771 0.17295 99 H 17 S Ryd( 2S) 0.00093 0.84249 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.63541 1.99948 4.62423 0.01169 6.63541 C 2 -0.42501 1.99936 4.41106 0.01458 6.42501 C 3 -0.42817 1.99934 4.41250 0.01633 6.42817 C 4 -0.42501 1.99936 4.41106 0.01458 6.42501 C 5 -0.63541 1.99948 4.62423 0.01169 6.63541 H 6 0.21767 0.00000 0.78166 0.00067 0.78233 H 7 0.21136 0.00000 0.78771 0.00093 0.78864 H 8 0.21136 0.00000 0.78771 0.00093 0.78864 H 9 0.21211 0.00000 0.78647 0.00142 0.78789 H 10 0.21211 0.00000 0.78647 0.00142 0.78789 H 11 0.20987 0.00000 0.78862 0.00150 0.79013 H 12 0.20987 0.00000 0.78862 0.00150 0.79013 H 13 0.21211 0.00000 0.78647 0.00142 0.78789 H 14 0.21211 0.00000 0.78647 0.00142 0.78789 H 15 0.21136 0.00000 0.78771 0.00093 0.78864 H 16 0.21767 0.00000 0.78166 0.00067 0.78233 H 17 0.21136 0.00000 0.78771 0.00093 0.78864 ======================================================================= * Total * 0.00000 9.99703 31.92038 0.08259 42.00000 Natural Population -------------------------------------------------------- Core 9.99703 ( 99.9703% of 10) Valence 31.92038 ( 99.7512% of 32) Natural Minimal Basis 41.91741 ( 99.8034% of 42) Natural Rydberg Basis 0.08259 ( 0.1966% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.53)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.03)2p( 3.38)3p( 0.01)3d( 0.01) C 3 [core]2S( 1.03)2p( 3.39)3p( 0.01)3d( 0.01) C 4 [core]2S( 1.03)2p( 3.38)3p( 0.01)3d( 0.01) C 5 [core]2S( 1.10)2p( 3.53)3p( 0.01)3d( 0.01) H 6 1S( 0.78) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.80743 0.19257 5 16 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99704 ( 99.970% of 10) Valence Lewis 31.81039 ( 99.407% of 32) ================== ============================ Total Lewis 41.80743 ( 99.541% of 42) ----------------------------------------------------- Valence non-Lewis 0.14335 ( 0.341% of 42) Rydberg non-Lewis 0.04922 ( 0.117% of 42) ================== ============================ Total non-Lewis 0.19257 ( 0.459% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99177) BD ( 1) C 1 - C 2 ( 49.83%) 0.7059* C 1 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.10%) 0.0002 0.5343 -0.0121 0.0015 0.0000 0.0000 -0.6991 -0.0029 -0.4737 -0.0163 0.0000 0.0000 0.0257 -0.0191 -0.0013 ( 50.17%) 0.7083* C 2 s( 27.19%)p 2.67( 72.70%)d 0.00( 0.11%) 0.0001 0.5213 -0.0141 0.0005 0.0000 0.0000 0.7062 0.0158 0.4774 -0.0069 0.0000 0.0000 0.0270 -0.0190 -0.0003 2. (1.99201) BD ( 1) C 1 - H 15 ( 60.66%) 0.7788* C 1 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 0.4867 0.0044 -0.0004 0.7065 -0.0058 0.0245 0.0158 0.5117 0.0024 0.0009 0.0292 0.0005 0.0203 0.0005 ( 39.34%) 0.6272* H 15 s(100.00%) 1.0000 0.0010 3. (1.99190) BD ( 1) C 1 - H 16 ( 60.88%) 0.7803* C 1 s( 24.06%)p 3.15( 75.82%)d 0.01( 0.13%) 0.0000 0.4905 0.0017 -0.0005 0.0000 0.0000 0.7127 0.0017 -0.5000 0.0152 0.0000 0.0000 -0.0290 -0.0203 -0.0001 ( 39.12%) 0.6255* H 16 s(100.00%) 1.0000 0.0003 4. (1.99201) BD ( 1) C 1 - H 17 ( 60.66%) 0.7788* C 1 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 -0.4867 -0.0044 0.0004 0.7065 -0.0058 -0.0245 -0.0158 -0.5117 -0.0024 0.0009 0.0292 -0.0005 -0.0203 -0.0005 ( 39.34%) 0.6272* H 17 s(100.00%) -1.0000 -0.0010 5. (1.98668) BD ( 1) C 2 - C 3 ( 49.88%) 0.7063* C 2 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0002 0.5242 -0.0098 0.0011 0.0000 0.0000 -0.7067 -0.0059 0.4739 0.0045 0.0000 0.0000 -0.0266 -0.0190 -0.0007 ( 50.12%) 0.7079* C 3 s( 27.60%)p 2.62( 72.29%)d 0.00( 0.11%) 0.0002 0.5252 -0.0117 0.0010 0.0000 0.0000 0.7066 0.0051 -0.4729 -0.0017 0.0000 0.0000 -0.0267 -0.0190 -0.0010 6. (1.98365) BD ( 1) C 2 - H 13 ( 60.73%) 0.7793* C 2 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) 0.0001 -0.4761 -0.0105 0.0007 0.7063 -0.0158 -0.0022 -0.0055 0.5222 0.0047 -0.0001 -0.0301 -0.0001 -0.0208 -0.0006 ( 39.27%) 0.6266* H 13 s(100.00%) -1.0000 -0.0022 7. (1.98365) BD ( 1) C 2 - H 14 ( 60.73%) 0.7793* C 2 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) -0.0001 0.4761 0.0105 -0.0007 0.7063 -0.0158 0.0022 0.0055 -0.5222 -0.0047 -0.0001 -0.0301 0.0001 0.0208 0.0006 ( 39.27%) 0.6266* H 14 s(100.00%) 1.0000 0.0022 8. (1.98668) BD ( 1) C 3 - C 4 ( 50.12%) 0.7079* C 3 s( 27.60%)p 2.62( 72.29%)d 0.00( 0.11%) 0.0002 0.5252 -0.0117 0.0010 0.0000 0.0000 -0.7066 -0.0051 -0.4729 -0.0017 0.0000 0.0000 0.0267 -0.0190 -0.0010 ( 49.88%) 0.7063* C 4 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0002 0.5242 -0.0098 0.0011 0.0000 0.0000 0.7067 0.0059 0.4739 0.0045 0.0000 0.0000 0.0266 -0.0190 -0.0007 9. (1.98354) BD ( 1) C 3 - H 11 ( 60.65%) 0.7788* C 3 s( 22.42%)p 3.45( 77.44%)d 0.01( 0.13%) -0.0001 0.4734 0.0100 -0.0009 0.7063 -0.0136 0.0000 0.0000 0.5247 0.0055 0.0000 0.0302 0.0000 0.0207 0.0007 ( 39.35%) 0.6273* H 11 s(100.00%) 1.0000 0.0024 10. (1.98354) BD ( 1) C 3 - H 12 ( 60.65%) 0.7788* C 3 s( 22.42%)p 3.45( 77.44%)d 0.01( 0.13%) 0.0001 -0.4734 -0.0100 0.0009 0.7063 -0.0136 0.0000 0.0000 -0.5247 -0.0055 0.0000 0.0302 0.0000 -0.0207 -0.0007 ( 39.35%) 0.6273* H 12 s(100.00%) -1.0000 -0.0024 11. (1.99177) BD ( 1) C 4 - C 5 ( 50.17%) 0.7083* C 4 s( 27.19%)p 2.67( 72.70%)d 0.00( 0.11%) 0.0001 0.5213 -0.0141 0.0005 0.0000 0.0000 -0.7062 -0.0158 0.4774 -0.0069 0.0000 0.0000 -0.0270 -0.0190 -0.0003 ( 49.83%) 0.7059* C 5 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.10%) 0.0002 0.5343 -0.0121 0.0015 0.0000 0.0000 0.6991 0.0029 -0.4737 -0.0163 0.0000 0.0000 -0.0257 -0.0191 -0.0013 12. (1.98365) BD ( 1) C 4 - H 9 ( 60.73%) 0.7793* C 4 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) 0.0001 -0.4761 -0.0105 0.0007 0.7063 -0.0158 0.0022 0.0055 0.5222 0.0047 0.0001 -0.0301 0.0001 -0.0208 -0.0006 ( 39.27%) 0.6266* H 9 s(100.00%) -1.0000 -0.0022 13. (1.98365) BD ( 1) C 4 - H 10 ( 60.73%) 0.7793* C 4 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) -0.0001 0.4761 0.0105 -0.0007 0.7063 -0.0158 -0.0022 -0.0055 -0.5222 -0.0047 0.0001 -0.0301 -0.0001 0.0208 0.0006 ( 39.27%) 0.6266* H 10 s(100.00%) 1.0000 0.0022 14. (1.99190) BD ( 1) C 5 - H 6 ( 60.88%) 0.7803* C 5 s( 24.06%)p 3.15( 75.82%)d 0.01( 0.13%) 0.0000 -0.4905 -0.0017 0.0005 0.0000 0.0000 0.7127 0.0017 0.5000 -0.0152 0.0000 0.0000 -0.0290 0.0203 0.0001 ( 39.12%) 0.6255* H 6 s(100.00%) -1.0000 -0.0003 15. (1.99201) BD ( 1) C 5 - H 7 ( 60.66%) 0.7788* C 5 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 0.4867 0.0044 -0.0004 0.7065 -0.0058 -0.0245 -0.0158 0.5117 0.0024 -0.0009 0.0292 -0.0005 0.0203 0.0005 ( 39.34%) 0.6272* H 7 s(100.00%) 1.0000 0.0010 16. (1.99201) BD ( 1) C 5 - H 8 ( 60.66%) 0.7788* C 5 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 -0.4867 -0.0044 0.0004 0.7065 -0.0058 0.0245 0.0158 -0.5117 -0.0024 -0.0009 0.0292 0.0005 -0.0203 -0.0005 ( 39.34%) 0.6272* H 8 s(100.00%) -1.0000 -0.0010 17. (1.99948) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99936) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99948) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00260) RY*( 1) C 1 s( 2.35%)p37.97( 89.23%)d 3.58( 8.42%) 0.0000 -0.0090 0.1528 0.0091 0.0000 0.0000 0.0162 0.6802 -0.0192 -0.6549 0.0000 0.0000 0.1515 0.1878 0.1612 23. (0.00168) RY*( 2) C 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0218 0.9193 0.0000 0.0000 0.0000 0.0000 -0.1993 -0.3385 0.0000 0.0000 0.0000 24. (0.00030) RY*( 3) C 1 s( 21.68%)p 3.50( 75.81%)d 0.12( 2.51%) 0.0000 -0.0086 0.4654 -0.0106 0.0000 0.0000 -0.0256 0.5809 -0.0136 0.6479 0.0000 0.0000 -0.1096 -0.0432 -0.1059 25. (0.00017) RY*( 4) C 1 s( 62.49%)p 0.31( 19.42%)d 0.29( 18.08%) 0.0000 0.0060 0.7714 0.1728 0.0000 0.0000 0.0049 -0.3327 0.0137 -0.2887 0.0000 0.0000 0.1119 -0.3640 -0.1892 26. (0.00000) RY*( 5) C 1 s( 99.03%)p 0.01( 0.95%)d 0.00( 0.02%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 4.49%)d21.28( 95.51%) 28. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 11.12%)d 8.00( 88.88%) 29. (0.00000) RY*( 8) C 1 s( 0.41%)p10.94( 4.49%)d99.99( 95.10%) 30. (0.00001) RY*( 9) C 1 s( 14.04%)p 0.69( 9.67%)d 5.43( 76.29%) 31. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 32. (0.00355) RY*( 1) C 2 s( 0.00%)p 1.00( 89.44%)d 0.12( 10.56%) 0.0000 0.0000 0.0000 0.0000 0.0349 0.9451 0.0000 0.0000 0.0000 0.0000 0.0002 0.3250 0.0000 0.0000 0.0000 33. (0.00262) RY*( 2) C 2 s( 6.18%)p14.32( 88.48%)d 0.86( 5.34%) 0.0000 -0.0043 0.2477 0.0200 0.0000 0.0000 -0.0020 0.7739 0.0101 0.5345 0.0000 0.0000 -0.1265 0.1421 0.1310 34. (0.00111) RY*( 3) C 2 s( 6.87%)p11.20( 76.95%)d 2.36( 16.18%) 0.0000 0.0105 0.2610 0.0217 0.0000 0.0000 0.0094 -0.5970 0.0143 0.6425 0.0000 0.0000 0.1485 0.2817 0.2457 35. (0.00022) RY*( 4) C 2 s( 84.89%)p 0.12( 10.23%)d 0.06( 4.88%) 0.0000 0.0005 0.9181 0.0773 0.0000 0.0000 -0.0049 -0.0103 0.0161 -0.3193 0.0000 0.0000 0.1410 -0.1342 -0.1042 36. (0.00016) RY*( 5) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0070 0.0000 0.0000 0.0000 0.0000 0.9998 0.0195 0.0000 0.0000 0.0000 37. (0.00014) RY*( 6) C 2 s( 3.54%)p 5.10( 18.07%)d22.12( 78.38%) 0.0000 0.0037 0.0190 0.1872 0.0000 0.0000 0.0175 -0.1374 -0.0310 0.4007 0.0000 0.0000 -0.3105 -0.7304 -0.3923 38. (0.00007) RY*( 7) C 2 s( 3.98%)p 1.17( 4.67%)d22.97( 91.35%) 39. (0.00000) RY*( 8) C 2 s( 94.50%)p 0.01( 0.94%)d 0.05( 4.56%) 40. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.74%)d 8.31( 89.26%) 41. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 0.99%)d99.98( 99.01%) 42. (0.00381) RY*( 1) C 3 s( 0.00%)p 1.00( 89.70%)d 0.11( 10.30%) 0.0000 0.0000 0.0000 0.0000 0.0319 0.9466 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3210 0.0000 0.0000 0.0000 43. (0.00349) RY*( 2) C 3 s( 0.00%)p 1.00( 97.10%)d 0.03( 2.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.9854 0.0000 0.0000 0.0000 0.0000 0.1703 0.0000 0.0000 44. (0.00227) RY*( 3) C 3 s( 23.97%)p 2.79( 66.88%)d 0.38( 9.15%) 0.0000 0.0043 0.4887 0.0289 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.8177 0.0000 0.0000 0.0000 0.2228 0.2046 45. (0.00024) RY*( 4) C 3 s( 62.09%)p 0.12( 7.15%)d 0.50( 30.76%) 0.0000 0.0010 0.7808 0.1064 0.0000 0.0000 0.0000 0.0000 0.0001 0.2674 0.0000 0.0000 0.0000 -0.4586 -0.3118 46. (0.00016) RY*( 5) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 47. (0.00014) RY*( 6) C 3 s( 17.61%)p 1.43( 25.12%)d 3.25( 57.27%) 0.0000 -0.0001 0.3871 -0.1620 0.0000 0.0000 0.0000 0.0000 -0.0391 0.4996 0.0000 0.0000 0.0000 0.6548 0.3795 48. (0.00005) RY*( 7) C 3 s( 0.00%)p 1.00( 3.04%)d31.88( 96.96%) 49. (0.00000) RY*( 8) C 3 s( 96.28%)p 0.01( 0.61%)d 0.03( 3.11%) 50. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.48%)d 8.54( 89.52%) 51. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 52. (0.00355) RY*( 1) C 4 s( 0.00%)p 1.00( 89.44%)d 0.12( 10.56%) 0.0000 0.0000 0.0000 0.0000 0.0349 0.9451 0.0000 0.0000 0.0000 0.0000 -0.0002 0.3250 0.0000 0.0000 0.0000 53. (0.00262) RY*( 2) C 4 s( 6.18%)p14.32( 88.48%)d 0.86( 5.34%) 0.0000 -0.0043 0.2477 0.0200 0.0000 0.0000 0.0020 -0.7739 0.0101 0.5345 0.0000 0.0000 0.1265 0.1421 0.1310 54. (0.00111) RY*( 3) C 4 s( 6.87%)p11.20( 76.95%)d 2.36( 16.18%) 0.0000 0.0105 0.2610 0.0217 0.0000 0.0000 -0.0094 0.5970 0.0143 0.6425 0.0000 0.0000 -0.1485 0.2817 0.2457 55. (0.00022) RY*( 4) C 4 s( 84.89%)p 0.12( 10.23%)d 0.06( 4.88%) 0.0000 0.0005 0.9181 0.0773 0.0000 0.0000 0.0049 0.0103 0.0161 -0.3193 0.0000 0.0000 -0.1410 -0.1342 -0.1042 56. (0.00016) RY*( 5) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0070 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0195 0.0000 0.0000 0.0000 57. (0.00014) RY*( 6) C 4 s( 3.54%)p 5.10( 18.07%)d22.12( 78.38%) 0.0000 0.0037 0.0190 0.1872 0.0000 0.0000 -0.0175 0.1374 -0.0310 0.4007 0.0000 0.0000 0.3105 -0.7304 -0.3923 58. (0.00007) RY*( 7) C 4 s( 3.98%)p 1.17( 4.67%)d22.97( 91.35%) 59. (0.00000) RY*( 8) C 4 s( 94.50%)p 0.01( 0.94%)d 0.05( 4.56%) 60. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.74%)d 8.31( 89.26%) 61. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 0.99%)d99.98( 99.01%) 62. (0.00260) RY*( 1) C 5 s( 2.35%)p37.97( 89.23%)d 3.58( 8.42%) 0.0000 -0.0090 0.1528 0.0091 0.0000 0.0000 -0.0162 -0.6802 -0.0192 -0.6549 0.0000 0.0000 -0.1515 0.1878 0.1612 63. (0.00168) RY*( 2) C 5 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0218 0.9193 0.0000 0.0000 0.0000 0.0000 0.1993 -0.3385 0.0000 0.0000 0.0000 64. (0.00030) RY*( 3) C 5 s( 21.68%)p 3.50( 75.81%)d 0.12( 2.51%) 0.0000 -0.0086 0.4654 -0.0106 0.0000 0.0000 0.0256 -0.5809 -0.0136 0.6479 0.0000 0.0000 0.1096 -0.0432 -0.1059 65. (0.00017) RY*( 4) C 5 s( 62.49%)p 0.31( 19.42%)d 0.29( 18.08%) 0.0000 0.0060 0.7714 0.1728 0.0000 0.0000 -0.0049 0.3327 0.0137 -0.2887 0.0000 0.0000 -0.1119 -0.3640 -0.1892 66. (0.00000) RY*( 5) C 5 s( 99.03%)p 0.01( 0.95%)d 0.00( 0.02%) 67. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 4.49%)d21.28( 95.51%) 68. (0.00000) RY*( 7) C 5 s( 0.00%)p 1.00( 11.12%)d 8.00( 88.88%) 69. (0.00000) RY*( 8) C 5 s( 0.41%)p10.94( 4.49%)d99.99( 95.10%) 70. (0.00001) RY*( 9) C 5 s( 14.04%)p 0.69( 9.67%)d 5.43( 76.29%) 71. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 72. (0.00067) RY*( 1) H 6 s(100.00%) -0.0003 1.0000 73. (0.00093) RY*( 1) H 7 s(100.00%) -0.0010 1.0000 74. (0.00093) RY*( 1) H 8 s(100.00%) -0.0010 1.0000 75. (0.00142) RY*( 1) H 9 s(100.00%) -0.0022 1.0000 76. (0.00142) RY*( 1) H 10 s(100.00%) -0.0022 1.0000 77. (0.00151) RY*( 1) H 11 s(100.00%) -0.0024 1.0000 78. (0.00151) RY*( 1) H 12 s(100.00%) -0.0024 1.0000 79. (0.00142) RY*( 1) H 13 s(100.00%) -0.0022 1.0000 80. (0.00142) RY*( 1) H 14 s(100.00%) -0.0022 1.0000 81. (0.00093) RY*( 1) H 15 s(100.00%) -0.0010 1.0000 82. (0.00067) RY*( 1) H 16 s(100.00%) -0.0003 1.0000 83. (0.00093) RY*( 1) H 17 s(100.00%) -0.0010 1.0000 84. (0.00526) BD*( 1) C 1 - C 2 ( 50.17%) 0.7083* C 1 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.10%) 0.0002 0.5343 -0.0121 0.0015 0.0000 0.0000 -0.6991 -0.0029 -0.4737 -0.0163 0.0000 0.0000 0.0257 -0.0191 -0.0013 ( 49.83%) -0.7059* C 2 s( 27.19%)p 2.67( 72.70%)d 0.00( 0.11%) 0.0001 0.5213 -0.0141 0.0005 0.0000 0.0000 0.7062 0.0158 0.4774 -0.0069 0.0000 0.0000 0.0270 -0.0190 -0.0003 85. (0.00660) BD*( 1) C 1 - H 15 ( 39.34%) 0.6272* C 1 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 -0.4867 -0.0044 0.0004 -0.7065 0.0058 -0.0245 -0.0158 -0.5117 -0.0024 -0.0009 -0.0292 -0.0005 -0.0203 -0.0005 ( 60.66%) -0.7788* H 15 s(100.00%) -1.0000 -0.0010 86. (0.00399) BD*( 1) C 1 - H 16 ( 39.12%) 0.6255* C 1 s( 24.06%)p 3.15( 75.82%)d 0.01( 0.13%) 0.0000 -0.4905 -0.0017 0.0005 0.0000 0.0000 -0.7127 -0.0017 0.5000 -0.0152 0.0000 0.0000 0.0290 0.0203 0.0001 ( 60.88%) -0.7803* H 16 s(100.00%) -1.0000 -0.0003 87. (0.00660) BD*( 1) C 1 - H 17 ( 39.34%) 0.6272* C 1 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 0.4867 0.0044 -0.0004 -0.7065 0.0058 0.0245 0.0158 0.5117 0.0024 -0.0009 -0.0292 0.0005 0.0203 0.0005 ( 60.66%) -0.7788* H 17 s(100.00%) 1.0000 0.0010 88. (0.01102) BD*( 1) C 2 - C 3 ( 50.12%) 0.7079* C 2 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) 0.0002 0.5242 -0.0098 0.0011 0.0000 0.0000 -0.7067 -0.0059 0.4739 0.0045 0.0000 0.0000 -0.0266 -0.0190 -0.0007 ( 49.88%) -0.7063* C 3 s( 27.60%)p 2.62( 72.29%)d 0.00( 0.11%) 0.0002 0.5252 -0.0117 0.0010 0.0000 0.0000 0.7066 0.0051 -0.4729 -0.0017 0.0000 0.0000 -0.0267 -0.0190 -0.0010 89. (0.01248) BD*( 1) C 2 - H 13 ( 39.27%) 0.6266* C 2 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) -0.0001 0.4761 0.0105 -0.0007 -0.7063 0.0158 0.0022 0.0055 -0.5222 -0.0047 0.0001 0.0301 0.0001 0.0208 0.0006 ( 60.73%) -0.7793* H 13 s(100.00%) 1.0000 0.0022 90. (0.01248) BD*( 1) C 2 - H 14 ( 39.27%) 0.6266* C 2 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) 0.0001 -0.4761 -0.0105 0.0007 -0.7063 0.0158 -0.0022 -0.0055 0.5222 0.0047 0.0001 0.0301 -0.0001 -0.0208 -0.0006 ( 60.73%) -0.7793* H 14 s(100.00%) -1.0000 -0.0022 91. (0.01102) BD*( 1) C 3 - C 4 ( 49.88%) 0.7063* C 3 s( 27.60%)p 2.62( 72.29%)d 0.00( 0.11%) -0.0002 -0.5252 0.0117 -0.0010 0.0000 0.0000 0.7066 0.0051 0.4729 0.0017 0.0000 0.0000 -0.0267 0.0190 0.0010 ( 50.12%) -0.7079* C 4 s( 27.48%)p 2.63( 72.41%)d 0.00( 0.11%) -0.0002 -0.5242 0.0098 -0.0011 0.0000 0.0000 -0.7067 -0.0059 -0.4739 -0.0045 0.0000 0.0000 -0.0266 0.0190 0.0007 92. (0.01325) BD*( 1) C 3 - H 11 ( 39.35%) 0.6273* C 3 s( 22.42%)p 3.45( 77.44%)d 0.01( 0.13%) 0.0001 -0.4734 -0.0100 0.0009 -0.7063 0.0136 0.0000 0.0000 -0.5247 -0.0055 0.0000 -0.0302 0.0000 -0.0207 -0.0007 ( 60.65%) -0.7788* H 11 s(100.00%) -1.0000 -0.0024 93. (0.01325) BD*( 1) C 3 - H 12 ( 39.35%) 0.6273* C 3 s( 22.42%)p 3.45( 77.44%)d 0.01( 0.13%) -0.0001 0.4734 0.0100 -0.0009 -0.7063 0.0136 0.0000 0.0000 0.5247 0.0055 0.0000 -0.0302 0.0000 0.0207 0.0007 ( 60.65%) -0.7788* H 12 s(100.00%) 1.0000 0.0024 94. (0.00526) BD*( 1) C 4 - C 5 ( 49.83%) 0.7059* C 4 s( 27.19%)p 2.67( 72.70%)d 0.00( 0.11%) -0.0001 -0.5213 0.0141 -0.0005 0.0000 0.0000 0.7062 0.0158 -0.4774 0.0069 0.0000 0.0000 0.0270 0.0190 0.0003 ( 50.17%) -0.7083* C 5 s( 28.56%)p 2.50( 71.34%)d 0.00( 0.10%) -0.0002 -0.5343 0.0121 -0.0015 0.0000 0.0000 -0.6991 -0.0029 0.4737 0.0163 0.0000 0.0000 0.0257 0.0191 0.0013 95. (0.01248) BD*( 1) C 4 - H 9 ( 39.27%) 0.6266* C 4 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) -0.0001 0.4761 0.0105 -0.0007 -0.7063 0.0158 -0.0022 -0.0055 -0.5222 -0.0047 -0.0001 0.0301 -0.0001 0.0208 0.0006 ( 60.73%) -0.7793* H 9 s(100.00%) 1.0000 0.0022 96. (0.01248) BD*( 1) C 4 - H 10 ( 39.27%) 0.6266* C 4 s( 22.68%)p 3.40( 77.19%)d 0.01( 0.13%) 0.0001 -0.4761 -0.0105 0.0007 -0.7063 0.0158 0.0022 0.0055 0.5222 0.0047 -0.0001 0.0301 0.0001 -0.0208 -0.0006 ( 60.73%) -0.7793* H 10 s(100.00%) -1.0000 -0.0022 97. (0.00399) BD*( 1) C 5 - H 6 ( 39.12%) 0.6255* C 5 s( 24.06%)p 3.15( 75.82%)d 0.01( 0.13%) 0.0000 0.4905 0.0017 -0.0005 0.0000 0.0000 -0.7127 -0.0017 -0.5000 0.0152 0.0000 0.0000 0.0290 -0.0203 -0.0001 ( 60.88%) -0.7803* H 6 s(100.00%) 1.0000 0.0003 98. (0.00660) BD*( 1) C 5 - H 7 ( 39.34%) 0.6272* C 5 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 -0.4867 -0.0044 0.0004 -0.7065 0.0058 0.0245 0.0158 -0.5117 -0.0024 0.0009 -0.0292 0.0005 -0.0203 -0.0005 ( 60.66%) -0.7788* H 7 s(100.00%) -1.0000 -0.0010 99. (0.00660) BD*( 1) C 5 - H 8 ( 39.34%) 0.6272* C 5 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 0.4867 0.0044 -0.0004 -0.7065 0.0058 -0.0245 -0.0158 0.5117 0.0024 0.0009 -0.0292 -0.0005 0.0203 0.0005 ( 60.66%) -0.7788* H 8 s(100.00%) 1.0000 0.0010 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 123.9 270.0 124.9 270.0 1.0 -- -- -- 11. BD ( 1) C 4 - C 5 56.1 270.0 -- -- -- 124.9 90.0 1.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 43. RY*( 2) C 3 0.70 1.81 0.032 1. BD ( 1) C 1 - C 2 / 44. RY*( 3) C 3 1.03 2.01 0.041 1. BD ( 1) C 1 - C 2 / 85. BD*( 1) C 1 - H 15 0.52 1.50 0.025 1. BD ( 1) C 1 - C 2 / 86. BD*( 1) C 1 - H 16 0.59 1.51 0.027 1. BD ( 1) C 1 - C 2 / 87. BD*( 1) C 1 - H 17 0.52 1.50 0.025 1. BD ( 1) C 1 - C 2 / 88. BD*( 1) C 2 - C 3 0.91 1.45 0.032 1. BD ( 1) C 1 - C 2 / 89. BD*( 1) C 2 - H 13 0.57 1.50 0.026 1. BD ( 1) C 1 - C 2 / 90. BD*( 1) C 2 - H 14 0.57 1.50 0.026 1. BD ( 1) C 1 - C 2 / 91. BD*( 1) C 3 - C 4 2.58 1.45 0.055 2. BD ( 1) C 1 - H 15 / 32. RY*( 1) C 2 0.90 1.93 0.037 2. BD ( 1) C 1 - H 15 / 89. BD*( 1) C 2 - H 13 3.61 1.38 0.063 3. BD ( 1) C 1 - H 16 / 34. RY*( 3) C 2 0.84 1.81 0.035 3. BD ( 1) C 1 - H 16 / 88. BD*( 1) C 2 - C 3 3.86 1.33 0.064 4. BD ( 1) C 1 - H 17 / 32. RY*( 1) C 2 0.90 1.93 0.037 4. BD ( 1) C 1 - H 17 / 90. BD*( 1) C 2 - H 14 3.61 1.38 0.063 5. BD ( 1) C 2 - C 3 / 22. RY*( 1) C 1 1.62 1.89 0.049 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 4 1.49 1.86 0.047 5. BD ( 1) C 2 - C 3 / 84. BD*( 1) C 1 - C 2 0.73 1.44 0.029 5. BD ( 1) C 2 - C 3 / 86. BD*( 1) C 1 - H 16 1.97 1.50 0.049 5. BD ( 1) C 2 - C 3 / 89. BD*( 1) C 2 - H 13 0.57 1.50 0.026 5. BD ( 1) C 2 - C 3 / 90. BD*( 1) C 2 - H 14 0.57 1.50 0.026 5. BD ( 1) C 2 - C 3 / 91. BD*( 1) C 3 - C 4 0.91 1.45 0.032 5. BD ( 1) C 2 - C 3 / 92. BD*( 1) C 3 - H 11 0.59 1.49 0.026 5. BD ( 1) C 2 - C 3 / 93. BD*( 1) C 3 - H 12 0.59 1.49 0.026 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 4 - C 5 2.40 1.44 0.053 6. BD ( 1) C 2 - H 13 / 23. RY*( 2) C 1 0.90 1.79 0.036 6. BD ( 1) C 2 - H 13 / 42. RY*( 1) C 3 1.00 1.95 0.040 6. BD ( 1) C 2 - H 13 / 85. BD*( 1) C 1 - H 15 3.74 1.37 0.064 6. BD ( 1) C 2 - H 13 / 92. BD*( 1) C 3 - H 11 3.86 1.37 0.065 7. BD ( 1) C 2 - H 14 / 23. RY*( 2) C 1 0.90 1.79 0.036 7. BD ( 1) C 2 - H 14 / 42. RY*( 1) C 3 1.00 1.95 0.040 7. BD ( 1) C 2 - H 14 / 87. BD*( 1) C 1 - H 17 3.74 1.37 0.064 7. BD ( 1) C 2 - H 14 / 93. BD*( 1) C 3 - H 12 3.86 1.37 0.065 8. BD ( 1) C 3 - C 4 / 33. RY*( 2) C 2 1.49 1.86 0.047 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 5 1.62 1.89 0.049 8. BD ( 1) C 3 - C 4 / 84. BD*( 1) C 1 - C 2 2.40 1.44 0.053 8. BD ( 1) C 3 - C 4 / 88. BD*( 1) C 2 - C 3 0.91 1.45 0.032 8. BD ( 1) C 3 - C 4 / 92. BD*( 1) C 3 - H 11 0.59 1.49 0.026 8. BD ( 1) C 3 - C 4 / 93. BD*( 1) C 3 - H 12 0.59 1.49 0.026 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 4 - C 5 0.73 1.44 0.029 8. BD ( 1) C 3 - C 4 / 95. BD*( 1) C 4 - H 9 0.57 1.50 0.026 8. BD ( 1) C 3 - C 4 / 96. BD*( 1) C 4 - H 10 0.57 1.50 0.026 8. BD ( 1) C 3 - C 4 / 97. BD*( 1) C 5 - H 6 1.97 1.50 0.049 9. BD ( 1) C 3 - H 11 / 32. RY*( 1) C 2 1.00 1.92 0.039 9. BD ( 1) C 3 - H 11 / 52. RY*( 1) C 4 1.00 1.92 0.039 9. BD ( 1) C 3 - H 11 / 89. BD*( 1) C 2 - H 13 3.74 1.37 0.064 9. BD ( 1) C 3 - H 11 / 95. BD*( 1) C 4 - H 9 3.74 1.37 0.064 10. BD ( 1) C 3 - H 12 / 32. RY*( 1) C 2 1.00 1.92 0.039 10. BD ( 1) C 3 - H 12 / 52. RY*( 1) C 4 1.00 1.92 0.039 10. BD ( 1) C 3 - H 12 / 90. BD*( 1) C 2 - H 14 3.74 1.37 0.064 10. BD ( 1) C 3 - H 12 / 96. BD*( 1) C 4 - H 10 3.74 1.37 0.064 11. BD ( 1) C 4 - C 5 / 43. RY*( 2) C 3 0.70 1.81 0.032 11. BD ( 1) C 4 - C 5 / 44. RY*( 3) C 3 1.03 2.01 0.041 11. BD ( 1) C 4 - C 5 / 88. BD*( 1) C 2 - C 3 2.58 1.45 0.055 11. BD ( 1) C 4 - C 5 / 91. BD*( 1) C 3 - C 4 0.91 1.45 0.032 11. BD ( 1) C 4 - C 5 / 95. BD*( 1) C 4 - H 9 0.57 1.50 0.026 11. BD ( 1) C 4 - C 5 / 96. BD*( 1) C 4 - H 10 0.57 1.50 0.026 11. BD ( 1) C 4 - C 5 / 97. BD*( 1) C 5 - H 6 0.59 1.51 0.027 11. BD ( 1) C 4 - C 5 / 98. BD*( 1) C 5 - H 7 0.52 1.50 0.025 11. BD ( 1) C 4 - C 5 / 99. BD*( 1) C 5 - H 8 0.52 1.50 0.025 12. BD ( 1) C 4 - H 9 / 42. RY*( 1) C 3 1.00 1.95 0.040 12. BD ( 1) C 4 - H 9 / 63. RY*( 2) C 5 0.90 1.79 0.036 12. BD ( 1) C 4 - H 9 / 92. BD*( 1) C 3 - H 11 3.86 1.37 0.065 12. BD ( 1) C 4 - H 9 / 98. BD*( 1) C 5 - H 7 3.74 1.37 0.064 13. BD ( 1) C 4 - H 10 / 42. RY*( 1) C 3 1.00 1.95 0.040 13. BD ( 1) C 4 - H 10 / 63. RY*( 2) C 5 0.90 1.79 0.036 13. BD ( 1) C 4 - H 10 / 93. BD*( 1) C 3 - H 12 3.86 1.37 0.065 13. BD ( 1) C 4 - H 10 / 99. BD*( 1) C 5 - H 8 3.74 1.37 0.064 14. BD ( 1) C 5 - H 6 / 54. RY*( 3) C 4 0.84 1.81 0.035 14. BD ( 1) C 5 - H 6 / 91. BD*( 1) C 3 - C 4 3.86 1.33 0.064 15. BD ( 1) C 5 - H 7 / 52. RY*( 1) C 4 0.90 1.93 0.037 15. BD ( 1) C 5 - H 7 / 95. BD*( 1) C 4 - H 9 3.61 1.38 0.063 16. BD ( 1) C 5 - H 8 / 52. RY*( 1) C 4 0.90 1.93 0.037 16. BD ( 1) C 5 - H 8 / 96. BD*( 1) C 4 - H 10 3.61 1.38 0.063 17. CR ( 1) C 1 / 33. RY*( 2) C 2 0.90 12.16 0.094 18. CR ( 1) C 2 / 24. RY*( 3) C 1 1.33 12.03 0.113 18. CR ( 1) C 2 / 43. RY*( 2) C 3 0.85 12.10 0.090 19. CR ( 1) C 3 / 34. RY*( 3) C 2 0.63 12.21 0.079 19. CR ( 1) C 3 / 54. RY*( 3) C 4 0.63 12.21 0.079 20. CR ( 1) C 4 / 43. RY*( 2) C 3 0.85 12.10 0.090 20. CR ( 1) C 4 / 64. RY*( 3) C 5 1.33 12.03 0.113 21. CR ( 1) C 5 / 53. RY*( 2) C 4 0.90 12.16 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H12) 1. BD ( 1) C 1 - C 2 1.99177 -0.77955 91(v),44(v),88(g),43(v) 86(g),89(g),90(g),85(g) 87(g) 2. BD ( 1) C 1 - H 15 1.99201 -0.66073 89(v),32(v) 3. BD ( 1) C 1 - H 16 1.99190 -0.66157 88(v),34(v) 4. BD ( 1) C 1 - H 17 1.99201 -0.66073 90(v),32(v) 5. BD ( 1) C 2 - C 3 1.98668 -0.77568 94(v),86(v),22(v),53(v) 91(g),84(g),92(g),93(g) 89(g),90(g) 6. BD ( 1) C 2 - H 13 1.98365 -0.64951 92(v),85(v),42(v),23(v) 7. BD ( 1) C 2 - H 14 1.98365 -0.64951 93(v),87(v),42(v),23(v) 8. BD ( 1) C 3 - C 4 1.98668 -0.77568 84(v),97(v),62(v),33(v) 88(g),94(g),92(g),93(g) 95(g),96(g) 9. BD ( 1) C 3 - H 11 1.98354 -0.64776 89(v),95(v),32(v),52(v) 10. BD ( 1) C 3 - H 12 1.98354 -0.64776 90(v),96(v),32(v),52(v) 11. BD ( 1) C 4 - C 5 1.99177 -0.77955 88(v),44(v),91(g),43(v) 97(g),95(g),96(g),98(g) 99(g) 12. BD ( 1) C 4 - H 9 1.98365 -0.64951 92(v),98(v),42(v),63(v) 13. BD ( 1) C 4 - H 10 1.98365 -0.64951 93(v),99(v),42(v),63(v) 14. BD ( 1) C 5 - H 6 1.99190 -0.66157 91(v),54(v) 15. BD ( 1) C 5 - H 7 1.99201 -0.66073 95(v),52(v) 16. BD ( 1) C 5 - H 8 1.99201 -0.66073 96(v),52(v) 17. CR ( 1) C 1 1.99948 -11.07000 33(v) 18. CR ( 1) C 2 1.99936 -11.06809 24(v),43(v) 19. CR ( 1) C 3 1.99934 -11.06370 34(v),54(v) 20. CR ( 1) C 4 1.99936 -11.06809 64(v),43(v) 21. CR ( 1) C 5 1.99948 -11.07000 53(v) 22. RY*( 1) C 1 0.00260 1.11184 23. RY*( 2) C 1 0.00168 1.14027 24. RY*( 3) C 1 0.00030 0.95782 25. RY*( 4) C 1 0.00017 1.66506 26. RY*( 5) C 1 0.00000 4.51175 27. RY*( 6) C 1 0.00001 2.09721 28. RY*( 7) C 1 0.00000 2.27813 29. RY*( 8) C 1 0.00000 2.46651 30. RY*( 9) C 1 0.00001 2.14475 31. RY*( 10) C 1 0.00000 2.21683 32. RY*( 1) C 2 0.00355 1.26811 33. RY*( 2) C 2 0.00262 1.08761 34. RY*( 3) C 2 0.00111 1.14434 35. RY*( 4) C 2 0.00022 1.64046 36. RY*( 5) C 2 0.00016 2.18006 37. RY*( 6) C 2 0.00014 2.29538 38. RY*( 7) C 2 0.00007 2.52981 39. RY*( 8) C 2 0.00000 4.54977 40. RY*( 9) C 2 0.00000 2.30785 41. RY*( 10) C 2 0.00000 2.24263 42. RY*( 1) C 3 0.00381 1.29850 43. RY*( 2) C 3 0.00349 1.03449 44. RY*( 3) C 3 0.00227 1.23250 45. RY*( 4) C 3 0.00024 1.94919 46. RY*( 5) C 3 0.00016 2.18816 47. RY*( 6) C 3 0.00014 1.95225 48. RY*( 7) C 3 0.00005 2.57149 49. RY*( 8) C 3 0.00000 4.61071 50. RY*( 9) C 3 0.00000 2.31238 51. RY*( 10) C 3 0.00000 2.26620 52. RY*( 1) C 4 0.00355 1.26811 53. RY*( 2) C 4 0.00262 1.08761 54. RY*( 3) C 4 0.00111 1.14434 55. RY*( 4) C 4 0.00022 1.64046 56. RY*( 5) C 4 0.00016 2.18006 57. RY*( 6) C 4 0.00014 2.29538 58. RY*( 7) C 4 0.00007 2.52981 59. RY*( 8) C 4 0.00000 4.54977 60. RY*( 9) C 4 0.00000 2.30785 61. RY*( 10) C 4 0.00000 2.24263 62. RY*( 1) C 5 0.00260 1.11184 63. RY*( 2) C 5 0.00168 1.14027 64. RY*( 3) C 5 0.00030 0.95782 65. RY*( 4) C 5 0.00017 1.66506 66. RY*( 5) C 5 0.00000 4.51175 67. RY*( 6) C 5 0.00001 2.09721 68. RY*( 7) C 5 0.00000 2.27813 69. RY*( 8) C 5 0.00000 2.46651 70. RY*( 9) C 5 0.00001 2.14475 71. RY*( 10) C 5 0.00000 2.21683 72. RY*( 1) H 6 0.00067 0.82558 73. RY*( 1) H 7 0.00093 0.84181 74. RY*( 1) H 8 0.00093 0.84181 75. RY*( 1) H 9 0.00142 0.84817 76. RY*( 1) H 10 0.00142 0.84817 77. RY*( 1) H 11 0.00151 0.85833 78. RY*( 1) H 12 0.00151 0.85833 79. RY*( 1) H 13 0.00142 0.84817 80. RY*( 1) H 14 0.00142 0.84817 81. RY*( 1) H 15 0.00093 0.84181 82. RY*( 1) H 16 0.00067 0.82558 83. RY*( 1) H 17 0.00093 0.84181 84. BD*( 1) C 1 - C 2 0.00526 0.66705 85. BD*( 1) C 1 - H 15 0.00660 0.71908 86. BD*( 1) C 1 - H 16 0.00399 0.72756 87. BD*( 1) C 1 - H 17 0.00660 0.71908 88. BD*( 1) C 2 - C 3 0.01102 0.67138 89. BD*( 1) C 2 - H 13 0.01248 0.72234 90. BD*( 1) C 2 - H 14 0.01248 0.72234 91. BD*( 1) C 3 - C 4 0.01102 0.67138 92. BD*( 1) C 3 - H 11 0.01325 0.71694 93. BD*( 1) C 3 - H 12 0.01325 0.71694 94. BD*( 1) C 4 - C 5 0.00526 0.66705 95. BD*( 1) C 4 - H 9 0.01248 0.72234 96. BD*( 1) C 4 - H 10 0.01248 0.72234 97. BD*( 1) C 5 - H 6 0.00399 0.72756 98. BD*( 1) C 5 - H 7 0.00660 0.71908 99. BD*( 1) C 5 - H 8 0.00660 0.71908 ------------------------------- Total Lewis 41.80743 ( 99.5415%) Valence non-Lewis 0.14335 ( 0.3413%) Rydberg non-Lewis 0.04922 ( 0.1172%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H12\ZDANOVSKAIA\21-Mar-2019 \0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Wa ter) Geom=Connectivity\\Pentane\\0,1\C\C,1,1.526316782\C,2,1.526827181 ,1,112.7615235\C,3,1.526827181,2,113.3025408,1,180.,0\C,4,1.526316782, 3,112.7615235,2,180.,0\H,5,1.094085985,4,111.4641714,3,180.,0\H,5,1.09 4599252,4,110.8062992,3,-59.8167633,0\H,5,1.094599252,4,110.8062992,3, 59.8167633,0\H,4,1.097203759,3,109.1223645,2,-57.94824042,0\H,4,1.0972 03759,3,109.1223645,2,57.94824042,0\H,3,1.098545236,2,109.230336,1,-57 .99043052,0\H,3,1.098545236,2,109.230336,1,57.99043052,0\H,2,1.0972037 59,1,109.6098044,3,121.7766567,0\H,2,1.097203759,1,109.6098044,3,-121. 7766567,0\H,1,1.094599252,2,110.8062992,3,59.8167633,0\H,1,1.094085985 ,2,111.4641714,3,180.,0\H,1,1.094599252,2,110.8062992,3,-59.8167633,0\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-196.332718\MP2=-196.9920064\R MSD=3.514e-09\PG=C02V [C2(C1),SGV(C4H2),SGV'(H2),X(H8)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:19:57 2019.