Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114027/Gau-10411.inp" -scrdir="/scratch/webmo-13362/114027/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10412. 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 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #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; ---------------- C5H12 neopentane ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 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 1.54073 B2 1.54073 B3 1.09725 B4 1.09725 B5 1.09725 B6 1.54073 B7 1.09725 B8 1.09725 B9 1.09725 B10 1.54073 B11 1.09725 B12 1.09725 B13 1.09725 B14 1.09725 B15 1.09725 B16 1.09725 A1 109.47122 A2 111.15621 A3 111.15621 A4 111.15621 A5 109.47122 A6 111.15621 A7 111.15621 A8 111.15621 A9 109.47122 A10 111.15621 A11 111.15621 A12 111.15621 A13 111.15621 A14 111.15621 A15 111.15621 D1 180. D2 -60. D3 60. D4 -120. D5 180. D6 -60. D7 60. D8 120. D9 180. D10 -60. D11 60. D12 -60. D13 60. D14 180. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. 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 1.540732 3 6 0 1.452616 0.000000 2.054309 4 1 0 1.484880 0.000000 3.151084 5 1 0 1.996527 -0.886199 1.703927 6 1 0 1.996527 0.886199 1.703927 7 6 0 -0.726308 -1.258002 2.054309 8 1 0 -0.742440 -1.285944 3.151084 9 1 0 -1.765735 -1.285944 1.703927 10 1 0 -0.230793 -2.172143 1.703927 11 6 0 -0.726308 1.258002 2.054309 12 1 0 -0.742440 1.285944 3.151084 13 1 0 -0.230793 2.172143 1.703927 14 1 0 -1.765735 1.285944 1.703927 15 1 0 0.511647 0.886199 -0.396010 16 1 0 0.511647 -0.886199 -0.396010 17 1 0 -1.023295 0.000000 -0.396010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540732 0.000000 3 C 2.516005 1.540732 0.000000 4 H 3.483418 2.190457 1.097249 0.000000 5 H 2.770350 2.190457 1.097249 1.772399 0.000000 6 H 2.770350 2.190457 1.097249 1.772399 1.772399 7 C 2.516005 1.540732 2.516005 2.770350 2.770350 8 H 3.483418 2.190457 2.770350 2.571887 3.123460 9 H 2.770350 2.190457 3.483418 3.783439 3.783439 10 H 2.770350 2.190457 2.770350 3.123460 2.571887 11 C 2.516005 1.540732 2.516005 2.770350 3.483418 12 H 3.483418 2.190457 2.770350 2.571887 3.783439 13 H 2.770350 2.190457 2.770350 3.123460 3.783439 14 H 2.770350 2.190457 3.483418 3.783439 4.344286 15 H 1.097249 2.190457 2.770350 3.783439 3.123460 16 H 1.097249 2.190457 2.770350 3.783439 2.571887 17 H 1.097249 2.190457 3.483418 4.344286 3.783439 6 7 8 9 10 6 H 0.000000 7 C 3.483418 0.000000 8 H 3.783439 1.097249 0.000000 9 H 4.344286 1.097249 1.772399 0.000000 10 H 3.783439 1.097249 1.772399 1.772399 0.000000 11 C 2.770350 2.516005 2.770350 2.770350 3.483418 12 H 3.123460 2.770350 2.571887 3.123460 3.783439 13 H 2.571887 3.483418 3.783439 3.783439 4.344286 14 H 3.783439 2.770350 3.123460 2.571887 3.783439 15 H 2.571887 3.483418 4.344286 3.783439 3.783439 16 H 3.123460 2.770350 3.783439 3.123460 2.571887 17 H 3.783439 2.770350 3.783439 2.571887 3.123460 11 12 13 14 15 11 C 0.000000 12 H 1.097249 0.000000 13 H 1.097249 1.772399 0.000000 14 H 1.097249 1.772399 1.772399 0.000000 15 H 2.770350 3.783439 2.571887 3.123460 0.000000 16 H 3.483418 4.344286 3.783439 3.783439 1.772399 17 H 2.770350 3.783439 3.123460 2.571887 1.772399 16 17 16 H 0.000000 17 H 1.772399 0.000000 Stoichiometry C5H12 Framework group TD[O(C),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889542 -0.889542 0.889542 2 6 0 0.000000 0.000000 0.000000 3 6 0 0.889542 0.889542 0.889542 4 1 0 1.535937 1.535937 0.282662 5 1 0 0.282662 1.535937 1.535937 6 1 0 1.535937 0.282662 1.535937 7 6 0 -0.889542 0.889542 -0.889542 8 1 0 -0.282662 1.535937 -1.535937 9 1 0 -1.535937 0.282662 -1.535937 10 1 0 -1.535937 1.535937 -0.282662 11 6 0 0.889542 -0.889542 -0.889542 12 1 0 1.535937 -0.282662 -1.535937 13 1 0 1.535937 -1.535937 -0.282662 14 1 0 0.282662 -1.535937 -1.535937 15 1 0 -0.282662 -1.535937 1.535937 16 1 0 -1.535937 -0.282662 1.535937 17 1 0 -1.535937 -1.535937 0.282662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080718 4.4080718 4.4080718 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 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 **** 5 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 **** 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 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 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 **** 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 27 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of B3 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6223244611 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.02D-03 NBF= 27 24 24 24 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 27 24 24 24 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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15382193. 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) = -197.773089100 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.19249 -10.16773 -10.16773 -10.16773 -10.16772 Alpha occ. eigenvalues -- -0.81200 -0.67738 -0.67738 -0.67738 -0.52742 Alpha occ. eigenvalues -- -0.44111 -0.44111 -0.44111 -0.39450 -0.39450 Alpha occ. eigenvalues -- -0.35855 -0.35855 -0.35855 -0.31470 -0.31470 Alpha occ. eigenvalues -- -0.31470 Alpha virt. eigenvalues -- 0.07578 0.13960 0.13960 0.13960 0.16452 Alpha virt. eigenvalues -- 0.16452 0.16452 0.17945 0.17945 0.21840 Alpha virt. eigenvalues -- 0.22619 0.22619 0.22619 0.25165 0.25165 Alpha virt. eigenvalues -- 0.25165 0.51372 0.51372 0.51372 0.51594 Alpha virt. eigenvalues -- 0.51594 0.62074 0.65802 0.65802 0.65802 Alpha virt. eigenvalues -- 0.74473 0.74473 0.74473 0.87031 0.87031 Alpha virt. eigenvalues -- 0.87031 0.90489 0.90489 0.90489 0.90943 Alpha virt. eigenvalues -- 0.92843 0.92843 0.92843 0.95315 0.95315 Alpha virt. eigenvalues -- 0.95404 0.99236 0.99236 0.99236 1.40600 Alpha virt. eigenvalues -- 1.40600 1.48672 1.48672 1.48672 1.70037 Alpha virt. eigenvalues -- 1.73273 1.73273 1.73273 1.86791 1.86791 Alpha virt. eigenvalues -- 1.86791 2.08698 2.08698 2.10917 2.10917 Alpha virt. eigenvalues -- 2.10917 2.24295 2.24880 2.24880 2.24880 Alpha virt. eigenvalues -- 2.26986 2.26986 2.26986 2.58866 2.58866 Alpha virt. eigenvalues -- 2.71282 2.71282 2.71282 4.16007 4.31166 Alpha virt. eigenvalues -- 4.31166 4.31166 4.66404 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -10.19249 -10.16773 -10.16773 -10.16773 -10.16772 1 1 C 1S 0.00404 0.49650 0.49650 0.49650 0.49636 2 2S -0.00006 0.02519 0.02519 0.02519 0.02459 3 2PX 0.00005 -0.00002 -0.00002 0.00013 -0.00005 4 2PY 0.00005 0.00013 -0.00002 -0.00002 -0.00005 5 2PZ -0.00005 0.00002 -0.00013 0.00002 0.00005 6 3S 0.00580 -0.00889 -0.00889 -0.00889 -0.00685 7 3PX 0.00145 -0.00004 -0.00004 -0.00094 0.00005 8 3PY 0.00145 -0.00094 -0.00004 -0.00004 0.00005 9 3PZ -0.00145 0.00004 0.00094 0.00004 -0.00005 10 4XX -0.00021 -0.00450 -0.00450 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0.00404 -0.49650 0.49650 -0.49650 0.49636 32 2S -0.00006 -0.02519 0.02519 -0.02519 0.02459 33 2PX -0.00005 -0.00002 0.00002 0.00013 0.00005 34 2PY -0.00005 0.00013 0.00002 -0.00002 0.00005 35 2PZ -0.00005 -0.00002 -0.00013 -0.00002 0.00005 36 3S 0.00580 0.00889 -0.00889 0.00889 -0.00685 37 3PX -0.00145 -0.00004 0.00004 -0.00094 -0.00005 38 3PY -0.00145 -0.00094 0.00004 -0.00004 -0.00005 39 3PZ -0.00145 -0.00004 0.00094 -0.00004 -0.00005 40 4XX -0.00021 0.00450 -0.00450 0.00453 -0.00466 41 4YY -0.00021 0.00453 -0.00450 0.00450 -0.00466 42 4ZZ -0.00021 0.00450 -0.00453 0.00450 -0.00466 43 4XY -0.00012 0.00006 0.00001 0.00006 0.00000 44 4XZ -0.00012 -0.00001 -0.00006 0.00006 0.00000 45 4YZ -0.00012 0.00006 -0.00006 -0.00001 0.00000 46 4 H 1S -0.00019 0.00002 0.00007 0.00002 -0.00010 47 2S -0.00015 -0.00114 0.00190 -0.00114 0.00122 48 5 H 1S -0.00019 0.00002 -0.00002 -0.00007 -0.00010 49 2S -0.00015 -0.00114 0.00114 -0.00190 0.00122 50 6 H 1S -0.00019 -0.00007 -0.00002 0.00002 -0.00010 51 2S -0.00015 -0.00190 0.00114 -0.00114 0.00122 52 7 C 1S 0.00404 -0.49650 -0.49650 0.49650 0.49636 53 2S -0.00006 -0.02519 -0.02519 0.02519 0.02459 54 2PX 0.00005 0.00002 0.00002 0.00013 -0.00005 55 2PY -0.00005 0.00013 -0.00002 0.00002 0.00005 56 2PZ 0.00005 0.00002 -0.00013 -0.00002 -0.00005 57 3S 0.00580 0.00889 0.00889 -0.00889 -0.00685 58 3PX 0.00145 0.00004 0.00004 -0.00094 0.00005 59 3PY -0.00145 -0.00094 -0.00004 0.00004 -0.00005 60 3PZ 0.00145 0.00004 0.00094 -0.00004 0.00005 61 4XX -0.00021 0.00450 0.00450 -0.00453 -0.00466 62 4YY -0.00021 0.00453 0.00450 -0.00450 -0.00466 63 4ZZ -0.00021 0.00450 0.00453 -0.00450 -0.00466 64 4XY 0.00012 -0.00006 0.00001 0.00006 0.00000 65 4XZ -0.00012 -0.00001 0.00006 -0.00006 0.00000 66 4YZ 0.00012 -0.00006 -0.00006 -0.00001 0.00000 67 8 H 1S -0.00019 0.00002 0.00002 0.00007 -0.00010 68 2S -0.00015 -0.00114 -0.00114 0.00190 0.00122 69 9 H 1S -0.00019 -0.00007 0.00002 -0.00002 -0.00010 70 2S -0.00015 -0.00190 -0.00114 0.00114 0.00122 71 10 H 1S -0.00019 0.00002 -0.00007 -0.00002 -0.00010 72 2S -0.00015 -0.00114 -0.00190 0.00114 0.00122 73 11 C 1S 0.00404 0.49650 -0.49650 -0.49650 0.49636 74 2S -0.00006 0.02519 -0.02519 -0.02519 0.02459 75 2PX -0.00005 0.00002 -0.00002 0.00013 0.00005 76 2PY 0.00005 0.00013 0.00002 0.00002 -0.00005 77 2PZ 0.00005 -0.00002 -0.00013 0.00002 -0.00005 78 3S 0.00580 -0.00889 0.00889 0.00889 -0.00685 79 3PX -0.00145 0.00004 -0.00004 -0.00094 -0.00005 80 3PY 0.00145 -0.00094 0.00004 0.00004 0.00005 81 3PZ 0.00145 -0.00004 0.00094 0.00004 0.00005 82 4XX -0.00021 -0.00450 0.00450 0.00453 -0.00466 83 4YY -0.00021 -0.00453 0.00450 0.00450 -0.00466 84 4ZZ -0.00021 -0.00450 0.00453 0.00450 -0.00466 85 4XY 0.00012 0.00006 0.00001 -0.00006 0.00000 86 4XZ 0.00012 -0.00001 -0.00006 -0.00006 0.00000 87 4YZ -0.00012 -0.00006 0.00006 -0.00001 0.00000 88 12 H 1S -0.00019 0.00007 0.00002 0.00002 -0.00010 89 2S -0.00015 0.00190 -0.00114 -0.00114 0.00122 90 13 H 1S -0.00019 -0.00002 -0.00007 0.00002 -0.00010 91 2S -0.00015 0.00114 -0.00190 -0.00114 0.00122 92 14 H 1S -0.00019 -0.00002 0.00002 -0.00007 -0.00010 93 2S -0.00015 0.00114 -0.00114 -0.00190 0.00122 94 15 H 1S -0.00019 -0.00002 -0.00002 0.00007 -0.00010 95 2S -0.00015 0.00114 0.00114 0.00190 0.00122 96 16 H 1S -0.00019 0.00007 -0.00002 -0.00002 -0.00010 97 2S -0.00015 0.00190 0.00114 0.00114 0.00122 98 17 H 1S -0.00019 -0.00002 0.00007 -0.00002 -0.00010 99 2S -0.00015 0.00114 0.00190 0.00114 0.00122 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -0.81200 -0.67738 -0.67738 -0.67738 -0.52742 1 1 C 1S -0.08121 -0.09899 -0.09899 -0.09899 0.04476 2 2S 0.15250 0.19075 0.19075 0.19075 -0.08934 3 2PX 0.03087 -0.02991 0.00144 0.00144 0.10160 4 2PY 0.03087 0.00144 -0.02991 0.00144 0.10160 5 2PZ -0.03087 -0.00144 -0.00144 0.02991 -0.10160 6 3S 0.11435 0.18333 0.18333 0.18333 -0.09918 7 3PX 0.00402 -0.01291 -0.00049 -0.00049 0.03384 8 3PY 0.00402 -0.00049 -0.01291 -0.00049 0.03384 9 3PZ -0.00402 0.00049 0.00049 0.01291 -0.03384 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0.00000 0.00000 31 3 C 1S -0.08121 0.09899 0.09899 -0.09899 0.04476 32 2S 0.15250 -0.19075 -0.19075 0.19075 -0.08934 33 2PX -0.03087 -0.02991 0.00144 -0.00144 -0.10160 34 2PY -0.03087 0.00144 -0.02991 -0.00144 -0.10160 35 2PZ -0.03087 0.00144 0.00144 0.02991 -0.10160 36 3S 0.11435 -0.18333 -0.18333 0.18333 -0.09918 37 3PX -0.00402 -0.01291 -0.00049 0.00049 -0.03384 38 3PY -0.00402 -0.00049 -0.01291 0.00049 -0.03384 39 3PZ -0.00402 -0.00049 -0.00049 0.01291 -0.03384 40 4XX 0.00090 0.00201 -0.00050 0.00050 0.00038 41 4YY 0.00090 -0.00050 0.00201 0.00050 0.00038 42 4ZZ 0.00090 -0.00050 -0.00050 -0.00201 0.00038 43 4XY 0.00289 0.00213 0.00213 -0.00107 0.00796 44 4XZ 0.00289 0.00213 0.00107 -0.00213 0.00796 45 4YZ 0.00289 0.00107 0.00213 -0.00213 0.00796 46 4 H 1S 0.04119 -0.07451 -0.07451 0.05939 -0.07191 47 2S 0.00730 -0.02149 -0.02149 0.01489 -0.04364 48 5 H 1S 0.04119 -0.05939 -0.07451 0.07451 -0.07191 49 2S 0.00730 -0.01489 -0.02149 0.02149 -0.04364 50 6 H 1S 0.04119 -0.07451 -0.05939 0.07451 -0.07191 51 2S 0.00730 -0.02149 -0.01489 0.02149 -0.04364 52 7 C 1S -0.08121 -0.09899 0.09899 0.09899 0.04476 53 2S 0.15250 0.19075 -0.19075 -0.19075 -0.08934 54 2PX 0.03087 -0.02991 -0.00144 -0.00144 0.10160 55 2PY -0.03087 -0.00144 -0.02991 0.00144 -0.10160 56 2PZ 0.03087 0.00144 -0.00144 0.02991 0.10160 57 3S 0.11435 0.18333 -0.18333 -0.18333 -0.09918 58 3PX 0.00402 -0.01291 0.00049 0.00049 0.03384 59 3PY -0.00402 0.00049 -0.01291 -0.00049 -0.03384 60 3PZ 0.00402 -0.00049 0.00049 0.01291 0.03384 61 4XX 0.00090 -0.00201 -0.00050 -0.00050 0.00038 62 4YY 0.00090 0.00050 0.00201 -0.00050 0.00038 63 4ZZ 0.00090 0.00050 -0.00050 0.00201 0.00038 64 4XY -0.00289 0.00213 -0.00213 -0.00107 -0.00796 65 4XZ 0.00289 -0.00213 0.00107 0.00213 0.00796 66 4YZ -0.00289 0.00107 -0.00213 -0.00213 -0.00796 67 8 H 1S 0.04119 0.05939 -0.07451 -0.07451 -0.07191 68 2S 0.00730 0.01489 -0.02149 -0.02149 -0.04364 69 9 H 1S 0.04119 0.07451 -0.05939 -0.07451 -0.07191 70 2S 0.00730 0.02149 -0.01489 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0.01856 0.01856 0.01856 0.00000 32 2S 0.04427 -0.07432 -0.07432 -0.07432 0.00000 33 2PX 0.10358 -0.32270 0.18495 0.18495 -0.33884 34 2PY 0.10358 0.18495 0.18495 -0.32270 0.07445 35 2PZ 0.10358 0.18495 -0.32270 0.18495 0.26439 36 3S 0.13409 -0.46032 -0.46032 -0.46032 0.00000 37 3PX 0.03047 0.37807 0.04605 0.04605 0.56634 38 3PY 0.03047 0.04605 0.04605 0.37807 -0.12443 39 3PZ 0.03047 0.04605 0.37807 0.04605 -0.44191 40 4XX -0.01014 -0.05614 0.02759 0.02759 0.01854 41 4YY -0.01014 0.02759 0.02759 -0.05614 -0.00407 42 4ZZ -0.01014 0.02759 -0.05614 0.02759 -0.01447 43 4XY 0.01428 0.00978 -0.10359 0.00978 0.06078 44 4XZ 0.01428 0.00978 0.00978 -0.10359 0.01711 45 4YZ 0.01428 -0.10359 0.00978 0.00978 -0.07790 46 4 H 1S -0.37045 0.27158 -0.28082 0.27158 0.29861 47 2S 0.10834 -0.36751 0.49930 -0.36751 -0.71070 48 5 H 1S -0.37045 -0.28082 0.27158 0.27158 -0.38269 49 2S 0.10834 0.49930 -0.36751 -0.36751 0.91081 50 6 H 1S -0.37045 0.27158 0.27158 -0.28082 0.08408 51 2S 0.10834 -0.36751 -0.36751 0.49930 -0.20012 52 7 C 1S -0.05014 -0.01856 -0.01856 0.01856 0.00000 53 2S 0.04427 0.07432 0.07432 -0.07432 0.00000 54 2PX -0.10358 -0.32270 0.18495 -0.18495 0.33884 55 2PY 0.10358 -0.18495 -0.18495 -0.32270 0.07445 56 2PZ -0.10358 0.18495 -0.32270 -0.18495 -0.26439 57 3S 0.13409 0.46032 0.46032 -0.46032 0.00000 58 3PX -0.03047 0.37807 0.04605 -0.04605 -0.56634 59 3PY 0.03047 -0.04605 -0.04605 0.37807 -0.12443 60 3PZ -0.03047 0.04605 0.37807 -0.04605 0.44191 61 4XX -0.01014 0.05614 -0.02759 0.02759 0.01854 62 4YY -0.01014 -0.02759 -0.02759 -0.05614 -0.00407 63 4ZZ -0.01014 -0.02759 0.05614 0.02759 -0.01447 64 4XY -0.01428 0.00978 -0.10359 -0.00978 -0.06078 65 4XZ 0.01428 -0.00978 -0.00978 -0.10359 0.01711 66 4YZ -0.01428 -0.10359 0.00978 -0.00978 0.07790 67 8 H 1S -0.37045 0.28082 -0.27158 0.27158 -0.38269 68 2S 0.10834 -0.49930 0.36751 -0.36751 0.91081 69 9 H 1S -0.37045 -0.27158 -0.27158 -0.28082 0.08408 70 2S 0.10834 0.36751 0.36751 0.49930 -0.20012 71 10 H 1S -0.37045 -0.27158 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0.00000 0.00000 31 3 C 1S 0.00000 -0.01476 -0.01310 0.01310 -0.01310 32 2S 0.00000 -0.99704 0.65547 -0.65547 0.65547 33 2PX 0.10967 -0.05649 0.15894 -0.18089 0.18089 34 2PY -0.34828 -0.05649 0.18089 -0.18089 0.15894 35 2PZ 0.23861 -0.05649 0.18089 -0.15894 0.18089 36 3S 0.00000 2.31307 -1.71406 1.71406 -1.71406 37 3PX -0.18329 0.15121 -0.36344 0.21954 -0.21954 38 3PY 0.58211 0.15121 -0.21954 0.21954 -0.36344 39 3PZ -0.39881 0.15121 -0.21954 0.36344 -0.21954 40 4XX -0.00600 -0.05042 0.01884 -0.03328 0.03328 41 4YY 0.01906 -0.05042 0.03328 -0.03328 0.01884 42 4ZZ -0.01306 -0.05042 0.03328 -0.01884 0.03328 43 4XY 0.05486 -0.01194 0.03479 0.01265 0.03479 44 4XZ -0.08007 -0.01194 0.03479 -0.03479 -0.01265 45 4YZ 0.02521 -0.01194 -0.01265 -0.03479 0.03479 46 4 H 1S 0.26949 -0.00305 -0.19500 0.36909 -0.19500 47 2S -0.64140 -0.55423 0.58310 -0.76531 0.58310 48 5 H 1S 0.12386 -0.00305 -0.36909 0.19500 -0.19500 49 2S -0.29478 -0.55423 0.76531 -0.58310 0.58310 50 6 H 1S -0.39335 -0.00305 -0.19500 0.19500 -0.36909 51 2S 0.93618 -0.55423 0.58310 -0.58310 0.76531 52 7 C 1S 0.00000 -0.01476 0.01310 -0.01310 -0.01310 53 2S 0.00000 -0.99704 -0.65547 0.65547 0.65547 54 2PX -0.10967 0.05649 0.15894 -0.18089 -0.18089 55 2PY -0.34828 -0.05649 -0.18089 0.18089 0.15894 56 2PZ -0.23861 0.05649 0.18089 -0.15894 -0.18089 57 3S 0.00000 2.31307 1.71406 -1.71406 -1.71406 58 3PX 0.18329 -0.15121 -0.36344 0.21954 0.21954 59 3PY 0.58211 0.15121 0.21954 -0.21954 -0.36344 60 3PZ 0.39881 -0.15121 -0.21954 0.36344 0.21954 61 4XX -0.00600 -0.05042 -0.01884 0.03328 0.03328 62 4YY 0.01906 -0.05042 -0.03328 0.03328 0.01884 63 4ZZ -0.01306 -0.05042 -0.03328 0.01884 0.03328 64 4XY -0.05486 0.01194 0.03479 0.01265 -0.03479 65 4XZ -0.08007 -0.01194 -0.03479 0.03479 -0.01265 66 4YZ -0.02521 0.01194 -0.01265 -0.03479 -0.03479 67 8 H 1S 0.12386 -0.00305 0.36909 -0.19500 -0.19500 68 2S -0.29478 -0.55423 -0.76531 0.58310 0.58310 69 9 H 1S -0.39335 -0.00305 0.19500 -0.19500 -0.36909 70 2S 0.93618 -0.55423 -0.58310 0.58310 0.76531 71 10 H 1S 0.26949 -0.00305 0.19500 -0.36909 -0.19500 72 2S -0.64140 -0.55423 -0.58310 0.76531 0.58310 73 11 C 1S 0.00000 -0.01476 -0.01310 -0.01310 0.01310 74 2S 0.00000 -0.99704 0.65547 0.65547 -0.65547 75 2PX 0.10967 -0.05649 0.15894 0.18089 -0.18089 76 2PY 0.34828 0.05649 -0.18089 -0.18089 0.15894 77 2PZ -0.23861 0.05649 -0.18089 -0.15894 0.18089 78 3S 0.00000 2.31307 -1.71406 -1.71406 1.71406 79 3PX -0.18329 0.15121 -0.36344 -0.21954 0.21954 80 3PY -0.58211 -0.15121 0.21954 0.21954 -0.36344 81 3PZ 0.39881 -0.15121 0.21954 0.36344 -0.21954 82 4XX -0.00600 -0.05042 0.01884 0.03328 -0.03328 83 4YY 0.01906 -0.05042 0.03328 0.03328 -0.01884 84 4ZZ -0.01306 -0.05042 0.03328 0.01884 -0.03328 85 4XY -0.05486 0.01194 -0.03479 0.01265 0.03479 86 4XZ 0.08007 0.01194 -0.03479 -0.03479 -0.01265 87 4YZ 0.02521 -0.01194 -0.01265 0.03479 -0.03479 88 12 H 1S -0.39335 -0.00305 -0.19500 -0.19500 0.36909 89 2S 0.93618 -0.55423 0.58310 0.58310 -0.76531 90 13 H 1S 0.26949 -0.00305 -0.19500 -0.36909 0.19500 91 2S -0.64140 -0.55423 0.58310 0.76531 -0.58310 92 14 H 1S 0.12386 -0.00305 -0.36909 -0.19500 0.19500 93 2S -0.29478 -0.55423 0.76531 0.58310 -0.58310 94 15 H 1S 0.12386 -0.00305 0.36909 0.19500 0.19500 95 2S -0.29478 -0.55423 -0.76531 -0.58310 -0.58310 96 16 H 1S -0.39335 -0.00305 0.19500 0.19500 0.36909 97 2S 0.93618 -0.55423 -0.58310 -0.58310 -0.76531 98 17 H 1S 0.26949 -0.00305 0.19500 0.36909 0.19500 99 2S -0.64140 -0.55423 -0.58310 -0.76531 -0.58310 66 67 68 69 70 (E)--V (E)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.40600 1.40600 1.48672 1.48672 1.48672 1 1 C 1S 0.00000 0.00000 -0.07908 -0.07908 -0.07908 2 2S 0.00000 0.00000 -1.07827 -1.07827 -1.07827 3 2PX -0.02805 0.07054 -0.20780 -0.03375 -0.03375 4 2PY -0.04706 -0.05956 -0.03375 -0.03375 -0.20780 5 2PZ -0.07512 0.01098 0.03375 0.20780 0.03375 6 3S 0.00000 0.00000 2.88526 2.88526 2.88526 7 3PX -0.02754 0.06926 0.81138 0.13055 0.13055 8 3PY -0.04621 -0.05848 0.13055 0.13055 0.81138 9 3PZ -0.07375 0.01078 -0.13055 -0.81138 -0.13055 10 4XX 0.12720 -0.31989 -0.05802 -0.03117 -0.03117 11 4YY 0.21343 0.27011 -0.03117 -0.03117 -0.05802 12 4ZZ -0.34063 0.04978 -0.03117 -0.05802 -0.03117 13 4XY 0.04852 -0.00709 -0.02438 -0.00212 -0.02438 14 4XZ 0.03040 0.03848 0.02438 0.02438 0.00212 15 4YZ 0.01812 -0.04557 0.00212 0.02438 0.02438 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.08089 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.08089 20 2PZ 0.00000 0.00000 0.00000 -0.08089 0.00000 21 3S 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 1.19371 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 1.19371 24 3PZ 0.00000 0.00000 0.00000 -1.19371 0.00000 25 4XX -0.20764 0.52215 0.00000 0.00000 0.00000 26 4YY -0.34838 -0.44089 0.00000 0.00000 0.00000 27 4ZZ 0.55601 -0.08126 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.08074 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.08074 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0.10466 0.21975 -0.21975 0.40841 51 2S -0.00111 -0.00141 0.10729 -0.10729 0.55700 52 7 C 1S 0.00000 0.00000 -0.07908 0.07908 0.07908 53 2S 0.00000 0.00000 -1.07827 1.07827 1.07827 54 2PX -0.02805 0.07054 -0.20780 0.03375 0.03375 55 2PY 0.04706 0.05956 0.03375 -0.03375 -0.20780 56 2PZ 0.07512 -0.01098 -0.03375 0.20780 0.03375 57 3S 0.00000 0.00000 2.88526 -2.88526 -2.88526 58 3PX -0.02754 0.06926 0.81138 -0.13055 -0.13055 59 3PY 0.04621 0.05848 -0.13055 0.13055 0.81138 60 3PZ 0.07375 -0.01078 0.13055 -0.81138 -0.13055 61 4XX 0.12720 -0.31989 -0.05802 0.03117 0.03117 62 4YY 0.21343 0.27011 -0.03117 0.03117 0.05802 63 4ZZ -0.34063 0.04978 -0.03117 0.05802 0.03117 64 4XY -0.04852 0.00709 0.02438 -0.00212 -0.02438 65 4XZ -0.03040 -0.03848 -0.02438 0.02438 0.00212 66 4YZ 0.01812 -0.04557 0.00212 -0.02438 -0.02438 67 8 H 1S 0.04929 -0.12395 -0.40841 0.21975 0.21975 68 2S -0.00066 0.00167 -0.55700 0.10729 0.10729 69 9 H 1S 0.08270 0.10466 -0.21975 0.21975 0.40841 70 2S -0.00111 -0.00141 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0.03841 -0.00104 0.00328 0.09439 52 7 C 1S 0.02099 -0.02099 0.00000 0.00000 -0.01397 53 2S -0.21529 0.21529 0.00000 0.00000 -0.13553 54 2PX -0.11870 0.11564 -0.03198 -0.03495 0.05096 55 2PY 0.11564 -0.11870 0.01428 -0.04517 -0.05096 56 2PZ -0.11870 0.11870 0.04626 -0.01022 -0.01611 57 3S -0.47114 0.47114 0.00000 0.00000 1.08045 58 3PX -0.13433 -0.29373 -0.13745 -0.15021 0.45720 59 3PY -0.29373 -0.13433 0.06136 -0.19413 -0.45720 60 3PZ -0.13433 0.13433 0.19880 -0.04393 -0.11156 61 4XX -0.08176 -0.17791 -0.21917 -0.23951 0.24227 62 4YY 0.17791 0.08176 -0.09784 0.30956 0.24227 63 4ZZ -0.08176 0.08176 0.31701 -0.07005 -0.50083 64 4XY -0.16064 0.16064 -0.26226 0.05795 -0.00970 65 4XZ 0.18380 -0.16064 -0.08094 0.25610 0.17028 66 4YZ -0.16064 0.18380 0.18132 0.19815 -0.17028 67 8 H 1S 0.12682 -0.04199 0.19365 0.21163 -0.06903 68 2S 0.03841 0.05433 -0.00233 -0.00254 -0.09439 69 9 H 1S 0.04199 -0.12682 0.08645 -0.27353 -0.06903 70 2S -0.05433 -0.03841 -0.00104 0.00328 -0.09439 71 10 H 1S 0.12682 -0.12682 -0.28011 0.06189 0.16309 72 2S 0.03841 -0.03841 0.00336 -0.00074 0.02761 73 11 C 1S -0.02099 0.02099 0.00000 0.00000 -0.01397 74 2S 0.21529 -0.21529 0.00000 0.00000 -0.13553 75 2PX -0.11870 0.11564 0.03198 0.03495 -0.05096 76 2PY 0.11564 -0.11870 -0.01428 0.04517 0.05096 77 2PZ 0.11870 -0.11870 0.04626 -0.01022 -0.01611 78 3S 0.47114 -0.47114 0.00000 0.00000 1.08045 79 3PX -0.13433 -0.29373 0.13745 0.15021 -0.45720 80 3PY -0.29373 -0.13433 -0.06136 0.19413 0.45720 81 3PZ 0.13433 -0.13433 0.19880 -0.04393 -0.11156 82 4XX 0.08176 0.17791 -0.21917 -0.23951 0.24227 83 4YY -0.17791 -0.08176 -0.09784 0.30956 0.24227 84 4ZZ 0.08176 -0.08176 0.31701 -0.07005 -0.50083 85 4XY 0.16064 -0.16064 -0.26226 0.05795 -0.00970 86 4XZ 0.18380 -0.16064 0.08094 -0.25610 -0.17028 87 4YZ -0.16064 0.18380 -0.18132 -0.19815 0.17028 88 12 H 1S -0.04199 0.12682 0.08645 -0.27353 -0.06903 89 2S 0.05433 0.03841 -0.00104 0.00328 -0.09439 90 13 H 1S -0.12682 0.12682 -0.28011 0.06189 0.16309 91 2S 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0.01623 10 4XX -0.50083 0.24227 0.01430 0.18424 -0.04447 11 4YY 0.24227 -0.50083 0.01430 -0.04447 0.18424 12 4ZZ 0.24227 0.24227 0.01430 -0.04447 -0.04447 13 4XY 0.17028 0.17028 -0.33112 0.19172 0.19172 14 4XZ -0.17028 -0.00970 0.33112 -0.19172 0.47884 15 4YZ -0.00970 -0.17028 0.33112 0.47884 -0.19172 16 2 C 1S 0.00000 0.00000 -0.13594 0.00000 0.00000 17 2S 0.00000 0.00000 0.46932 0.00000 0.00000 18 2PX -0.03769 0.00000 0.00000 -0.04400 0.00000 19 2PY 0.00000 -0.03769 0.00000 0.00000 -0.04400 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00000 0.00000 2.00128 0.00000 0.00000 22 3PX 2.25453 0.00000 0.00000 -0.40573 0.00000 23 3PY 0.00000 2.25453 0.00000 0.00000 -0.40573 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 0.00000 -0.08447 0.00000 0.00000 26 4YY 0.00000 0.00000 -0.08447 0.00000 0.00000 27 4ZZ 0.00000 0.00000 -0.08447 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.12662 0.00000 0.00000 -0.00132 30 4YZ -0.12662 0.00000 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0.37781 -0.37781 -0.11518 51 2S 0.03112 0.00000 -0.01364 0.01364 0.03449 52 7 C 1S 0.01124 0.00000 0.00000 0.00000 0.00000 53 2S -0.12715 0.00000 0.00000 0.00000 0.00000 54 2PX -0.00234 0.02717 -0.02717 0.00000 0.00327 55 2PY 0.00234 0.00000 -0.02717 0.02717 0.00143 56 2PZ -0.06986 -0.02717 0.00000 0.02717 -0.00185 57 3S -0.03115 0.00000 0.00000 0.00000 0.00000 58 3PX -0.01623 0.28844 -0.28844 0.00000 -0.06207 59 3PY 0.01623 0.00000 -0.28844 0.28844 -0.02707 60 3PZ -0.15281 -0.28844 0.00000 0.28844 0.03500 61 4XX -0.04447 0.03028 -0.03028 0.00000 0.20436 62 4YY -0.04447 0.00000 0.03028 -0.03028 -0.08914 63 4ZZ 0.18424 -0.03028 0.00000 0.03028 -0.11522 64 4XY 0.47884 0.39329 0.00000 -0.39329 -0.21839 65 4XZ 0.19172 0.00000 0.39329 -0.39329 0.16896 66 4YZ -0.19172 -0.39329 0.39329 0.00000 0.38735 67 8 H 1S -0.18274 -0.37781 0.37781 0.00000 0.26405 68 2S -0.03112 0.01364 -0.01364 0.00000 -0.07908 69 9 H 1S -0.18274 0.00000 -0.37781 0.37781 -0.11518 70 2S -0.03112 0.00000 0.01364 -0.01364 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0.00000 31 3 C 1S 0.00000 0.04460 0.04460 0.04460 -0.20949 32 2S 0.00000 0.03975 0.03975 0.03975 1.40871 33 2PX 0.00024 0.08509 0.11185 0.11185 -0.00554 34 2PY -0.00296 0.11185 0.11185 0.08509 -0.00554 35 2PZ 0.00271 0.11185 0.08509 0.11185 -0.00554 36 3S 0.00000 -0.85073 -0.85073 -0.85073 0.41453 37 3PX -0.00457 0.35237 0.28192 0.28192 0.13076 38 3PY 0.05604 0.28192 0.28192 0.35237 0.13076 39 3PZ -0.05147 0.28192 0.35237 0.28192 0.13076 40 4XX -0.01506 -0.05062 0.07057 0.07057 -0.82857 41 4YY 0.18451 0.07057 0.07057 -0.05062 -0.82857 42 4ZZ -0.16945 0.07057 -0.05062 0.07057 -0.82857 43 4XY 0.32118 -0.29119 -0.26137 -0.29119 0.03554 44 4XZ -0.34972 -0.29119 -0.29119 -0.26137 0.03554 45 4YZ 0.02854 -0.26137 -0.29119 -0.29119 0.03554 46 4 H 1S -0.21895 -0.03949 -0.01053 -0.03949 0.09148 47 2S 0.06557 -0.02960 0.07288 -0.02960 -0.17892 48 5 H 1S -0.01946 -0.01053 -0.03949 -0.03949 0.09148 49 2S 0.00583 0.07288 -0.02960 -0.02960 -0.17892 50 6 H 1S 0.23841 -0.03949 -0.03949 -0.01053 0.09148 51 2S -0.07140 -0.02960 -0.02960 0.07288 -0.17892 52 7 C 1S 0.00000 -0.04460 -0.04460 0.04460 -0.20949 53 2S 0.00000 -0.03975 -0.03975 0.03975 1.40871 54 2PX -0.00024 0.08509 0.11185 -0.11185 0.00554 55 2PY -0.00296 -0.11185 -0.11185 0.08509 -0.00554 56 2PZ -0.00271 0.11185 0.08509 -0.11185 0.00554 57 3S 0.00000 0.85073 0.85073 -0.85073 0.41453 58 3PX 0.00457 0.35237 0.28192 -0.28192 -0.13076 59 3PY 0.05604 -0.28192 -0.28192 0.35237 0.13076 60 3PZ 0.05147 0.28192 0.35237 -0.28192 -0.13076 61 4XX -0.01506 0.05062 -0.07057 0.07057 -0.82857 62 4YY 0.18451 -0.07057 -0.07057 -0.05062 -0.82857 63 4ZZ -0.16945 -0.07057 0.05062 0.07057 -0.82857 64 4XY -0.32118 -0.29119 -0.26137 0.29119 -0.03554 65 4XZ -0.34972 0.29119 0.29119 -0.26137 0.03554 66 4YZ -0.02854 -0.26137 -0.29119 0.29119 -0.03554 67 8 H 1S -0.01946 0.01053 0.03949 -0.03949 0.09148 68 2S 0.00583 -0.07288 0.02960 -0.02960 -0.17892 69 9 H 1S 0.23841 0.03949 0.03949 -0.01053 0.09148 70 2S -0.07140 0.02960 0.02960 0.07288 -0.17892 71 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91 2S 0.06557 -0.02960 -0.07288 0.02960 -0.17892 92 14 H 1S -0.01946 -0.01053 0.03949 0.03949 0.09148 93 2S 0.00583 0.07288 0.02960 0.02960 -0.17892 94 15 H 1S -0.01946 0.01053 -0.03949 0.03949 0.09148 95 2S 0.00583 -0.07288 -0.02960 0.02960 -0.17892 96 16 H 1S 0.23841 0.03949 -0.03949 0.01053 0.09148 97 2S -0.07140 0.02960 -0.02960 -0.07288 -0.17892 98 17 H 1S -0.21895 0.03949 -0.01053 0.03949 0.09148 99 2S 0.06557 0.02960 0.07288 0.02960 -0.17892 96 97 98 99 (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 4.31166 4.31166 4.31166 4.66404 1 1 C 1S -0.25710 -0.25710 -0.25710 0.10402 2 2S 1.37014 1.37014 1.37014 -0.62502 3 2PX -0.02352 -0.04842 -0.02352 0.02443 4 2PY -0.02352 -0.02352 -0.04842 0.02443 5 2PZ 0.04842 0.02352 0.02352 -0.02443 6 3S 1.44188 1.44188 1.44188 -1.40951 7 3PX -0.04453 0.15493 -0.04453 -0.19815 8 3PY -0.04453 -0.04453 0.15493 -0.19815 9 3PZ -0.15493 0.04453 0.04453 0.19815 10 4XX -0.97520 -0.95265 -0.97520 0.44956 11 4YY -0.97520 -0.97520 -0.95265 0.44956 12 4ZZ 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85 4XY 0.00000 0.00000 0.00000 0.00000 0.00142 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02165 0.00029 -0.00030 0.00029 0.00176 89 2S 0.02249 0.00060 -0.00062 0.00060 0.00038 90 13 H 1S 0.01957 0.00029 0.00029 -0.00030 0.00200 91 2S 0.01846 0.00060 0.00060 -0.00062 0.00048 92 14 H 1S 0.02165 -0.00030 0.00029 0.00029 0.00176 93 2S 0.02249 -0.00062 0.00060 0.00060 0.00038 94 15 H 1S -0.00064 0.00000 0.00000 0.00000 0.00000 95 2S -0.00171 0.00000 0.00002 -0.00003 0.00000 96 16 H 1S 0.00009 0.00000 0.00000 0.00000 0.00000 97 2S 0.00143 -0.00001 0.00000 -0.00001 0.00000 98 17 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 99 2S -0.00016 -0.00003 0.00002 0.00000 0.00001 86 87 88 89 90 86 4XZ 0.00142 87 4YZ 0.00000 0.00142 88 12 H 1S 0.00200 0.00176 0.21214 89 2S 0.00048 0.00038 0.11071 0.15080 90 13 H 1S 0.00176 0.00176 -0.00043 -0.00644 0.21214 91 2S 0.00038 0.00038 -0.00644 -0.01760 0.11071 92 14 H 1S 0.00176 0.00200 -0.00043 -0.00644 -0.00043 93 2S 0.00038 0.00048 -0.00644 -0.01760 -0.00644 94 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 95 2S -0.00002 0.00001 0.00000 -0.00006 0.00031 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00001 0.00000 0.00000 -0.00019 0.00001 98 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 99 2S -0.00002 0.00000 0.00000 -0.00006 -0.00001 91 92 93 94 95 91 2S 0.15080 92 14 H 1S -0.00644 0.21214 93 2S -0.01760 0.11071 0.15080 94 15 H 1S 0.00031 0.00000 -0.00001 0.21214 95 2S 0.00348 -0.00001 -0.00015 0.11071 0.15080 96 16 H 1S 0.00000 0.00000 0.00000 -0.00043 -0.00644 97 2S -0.00006 0.00001 -0.00006 -0.00644 -0.01760 98 17 H 1S -0.00001 0.00000 0.00031 -0.00043 -0.00644 99 2S -0.00015 0.00031 0.00348 -0.00644 -0.01760 96 97 98 99 96 16 H 1S 0.21214 97 2S 0.11071 0.15080 98 17 H 1S -0.00043 -0.00644 0.21214 99 2S -0.00644 -0.01760 0.11071 0.15080 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.67836 3 2PX 0.70587 4 2PY 0.70587 5 2PZ 0.70587 6 3S 0.63827 7 3PX 0.32712 8 3PY 0.32712 9 3PZ 0.32712 10 4XX -0.00145 11 4YY -0.00145 12 4ZZ -0.00145 13 4XY 0.01067 14 4XZ 0.01067 15 4YZ 0.01067 16 2 C 1S 1.99259 17 2S 0.68269 18 2PX 0.68485 19 2PY 0.68485 20 2PZ 0.68485 21 3S 0.53095 22 3PX 0.20590 23 3PY 0.20590 24 3PZ 0.20590 25 4XX -0.00635 26 4YY -0.00635 27 4ZZ -0.00635 28 4XY 0.01268 29 4XZ 0.01268 30 4YZ 0.01268 31 3 C 1S 1.99195 32 2S 0.67836 33 2PX 0.70587 34 2PY 0.70587 35 2PZ 0.70587 36 3S 0.63827 37 3PX 0.32712 38 3PY 0.32712 39 3PZ 0.32712 40 4XX -0.00145 41 4YY -0.00145 42 4ZZ -0.00145 43 4XY 0.01067 44 4XZ 0.01067 45 4YZ 0.01067 46 4 H 1S 0.52734 47 2S 0.33613 48 5 H 1S 0.52734 49 2S 0.33613 50 6 H 1S 0.52734 51 2S 0.33613 52 7 C 1S 1.99195 53 2S 0.67836 54 2PX 0.70587 55 2PY 0.70587 56 2PZ 0.70587 57 3S 0.63827 58 3PX 0.32712 59 3PY 0.32712 60 3PZ 0.32712 61 4XX -0.00145 62 4YY -0.00145 63 4ZZ -0.00145 64 4XY 0.01067 65 4XZ 0.01067 66 4YZ 0.01067 67 8 H 1S 0.52734 68 2S 0.33613 69 9 H 1S 0.52734 70 2S 0.33613 71 10 H 1S 0.52734 72 2S 0.33613 73 11 C 1S 1.99195 74 2S 0.67836 75 2PX 0.70587 76 2PY 0.70587 77 2PZ 0.70587 78 3S 0.63827 79 3PX 0.32712 80 3PY 0.32712 81 3PZ 0.32712 82 4XX -0.00145 83 4YY -0.00145 84 4ZZ -0.00145 85 4XY 0.01067 86 4XZ 0.01067 87 4YZ 0.01067 88 12 H 1S 0.52734 89 2S 0.33613 90 13 H 1S 0.52734 91 2S 0.33613 92 14 H 1S 0.52734 93 2S 0.33613 94 15 H 1S 0.52734 95 2S 0.33613 96 16 H 1S 0.52734 97 2S 0.33613 98 17 H 1S 0.52734 99 2S 0.33613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.140436 0.393047 -0.062117 0.005753 -0.004857 -0.004857 2 C 0.393047 4.675858 0.393047 -0.029216 -0.029216 -0.029216 3 C -0.062117 0.393047 5.140436 0.366660 0.366660 0.366660 4 H 0.005753 -0.029216 0.366660 0.584364 -0.030908 -0.030908 5 H -0.004857 -0.029216 0.366660 -0.030908 0.584364 -0.030908 6 H -0.004857 -0.029216 0.366660 -0.030908 -0.030908 0.584364 7 C -0.062117 0.393047 -0.062117 -0.004857 -0.004857 0.005753 8 H 0.005753 -0.029216 -0.004857 0.004093 -0.000161 -0.000057 9 H -0.004857 -0.029216 0.005753 -0.000057 -0.000057 -0.000197 10 H -0.004857 -0.029216 -0.004857 -0.000161 0.004093 -0.000057 11 C -0.062117 0.393047 -0.062117 -0.004857 0.005753 -0.004857 12 H 0.005753 -0.029216 -0.004857 0.004093 -0.000057 -0.000161 13 H -0.004857 -0.029216 -0.004857 -0.000161 -0.000057 0.004093 14 H -0.004857 -0.029216 0.005753 -0.000057 -0.000197 -0.000057 15 H 0.366660 -0.029216 -0.004857 -0.000057 -0.000161 0.004093 16 H 0.366660 -0.029216 -0.004857 -0.000057 0.004093 -0.000161 17 H 0.366660 -0.029216 0.005753 -0.000197 -0.000057 -0.000057 7 8 9 10 11 12 1 C -0.062117 0.005753 -0.004857 -0.004857 -0.062117 0.005753 2 C 0.393047 -0.029216 -0.029216 -0.029216 0.393047 -0.029216 3 C -0.062117 -0.004857 0.005753 -0.004857 -0.062117 -0.004857 4 H -0.004857 0.004093 -0.000057 -0.000161 -0.004857 0.004093 5 H -0.004857 -0.000161 -0.000057 0.004093 0.005753 -0.000057 6 H 0.005753 -0.000057 -0.000197 -0.000057 -0.004857 -0.000161 7 C 5.140436 0.366660 0.366660 0.366660 -0.062117 -0.004857 8 H 0.366660 0.584364 -0.030908 -0.030908 -0.004857 0.004093 9 H 0.366660 -0.030908 0.584364 -0.030908 -0.004857 -0.000161 10 H 0.366660 -0.030908 -0.030908 0.584364 0.005753 -0.000057 11 C -0.062117 -0.004857 -0.004857 0.005753 5.140436 0.366660 12 H -0.004857 0.004093 -0.000161 -0.000057 0.366660 0.584364 13 H 0.005753 -0.000057 -0.000057 -0.000197 0.366660 -0.030908 14 H -0.004857 -0.000161 0.004093 -0.000057 0.366660 -0.030908 15 H 0.005753 -0.000197 -0.000057 -0.000057 -0.004857 -0.000057 16 H -0.004857 -0.000057 -0.000161 0.004093 0.005753 -0.000197 17 H -0.004857 -0.000057 0.004093 -0.000161 -0.004857 -0.000057 13 14 15 16 17 1 C -0.004857 -0.004857 0.366660 0.366660 0.366660 2 C -0.029216 -0.029216 -0.029216 -0.029216 -0.029216 3 C -0.004857 0.005753 -0.004857 -0.004857 0.005753 4 H -0.000161 -0.000057 -0.000057 -0.000057 -0.000197 5 H -0.000057 -0.000197 -0.000161 0.004093 -0.000057 6 H 0.004093 -0.000057 0.004093 -0.000161 -0.000057 7 C 0.005753 -0.004857 0.005753 -0.004857 -0.004857 8 H -0.000057 -0.000161 -0.000197 -0.000057 -0.000057 9 H -0.000057 0.004093 -0.000057 -0.000161 0.004093 10 H -0.000197 -0.000057 -0.000057 0.004093 -0.000161 11 C 0.366660 0.366660 -0.004857 0.005753 -0.004857 12 H -0.030908 -0.030908 -0.000057 -0.000197 -0.000057 13 H 0.584364 -0.030908 0.004093 -0.000057 -0.000161 14 H -0.030908 0.584364 -0.000161 -0.000057 0.004093 15 H 0.004093 -0.000161 0.584364 -0.030908 -0.030908 16 H -0.000057 -0.000057 -0.030908 0.584364 -0.030908 17 H -0.000161 0.004093 -0.030908 -0.030908 0.584364 Mulliken charges: 1 1 C -0.435227 2 C 0.102546 3 C -0.435227 4 H 0.136530 5 H 0.136530 6 H 0.136530 7 C -0.435227 8 H 0.136530 9 H 0.136530 10 H 0.136530 11 C -0.435227 12 H 0.136530 13 H 0.136530 14 H 0.136530 15 H 0.136530 16 H 0.136530 17 H 0.136530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025637 2 C 0.102546 3 C -0.025637 7 C -0.025637 11 C -0.025637 Electronic spatial extent (au): = 487.2415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0502 YY= -35.0502 ZZ= -35.0502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.4968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -226.8953 YYYY= -226.8953 ZZZZ= -226.8953 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4395 XXZZ= -74.4395 YYZZ= -74.4395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.976223244611D+02 E-N=-8.513811904970D+02 KE= 1.957241999281D+02 Symmetry A KE= 7.269359370547D+01 Symmetry B1 KE= 4.101020207420D+01 Symmetry B2 KE= 4.101020207420D+01 Symmetry B3 KE= 4.101020207420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.192486 15.892089 2 (T2)--O -10.167732 15.883229 3 (T2)--O -10.167732 15.883229 4 (T2)--O -10.167732 15.883229 5 (A1)--O -10.167715 15.880246 6 (A1)--O -0.811998 1.311190 7 (T2)--O -0.677379 1.320013 8 (T2)--O -0.677379 1.320013 9 (T2)--O -0.677379 1.320013 10 (A1)--O -0.527425 1.337288 11 (T2)--O -0.441110 0.945938 12 (T2)--O -0.441110 0.945938 13 (T2)--O -0.441110 0.945938 14 (E)--O -0.394503 0.962992 15 (E)--O -0.394503 0.962992 16 (T1)--O -0.358551 1.064085 17 (T1)--O -0.358551 1.064085 18 (T1)--O -0.358551 1.064085 19 (T2)--O -0.314698 1.291836 20 (T2)--O -0.314698 1.291836 21 (T2)--O -0.314698 1.291836 22 (A1)--V 0.075779 0.858810 23 (T2)--V 0.139603 0.943850 24 (T2)--V 0.139603 0.943850 25 (T2)--V 0.139603 0.943850 26 (T2)--V 0.164522 1.098357 27 (T2)--V 0.164522 1.098357 28 (T2)--V 0.164522 1.098357 29 (E)--V 0.179448 0.892270 30 (E)--V 0.179448 0.892270 31 (A1)--V 0.218396 1.686869 32 (T1)--V 0.226195 1.041109 33 (T1)--V 0.226195 1.041109 34 (T1)--V 0.226195 1.041109 35 (T2)--V 0.251653 1.291362 36 (T2)--V 0.251653 1.291362 37 (T2)--V 0.251653 1.291362 38 (T2)--V 0.513720 1.868994 39 (T2)--V 0.513720 1.868994 40 (T2)--V 0.513720 1.868994 41 (E)--V 0.515945 1.626761 42 (E)--V 0.515945 1.626761 43 (A1)--V 0.620742 3.008083 44 (T2)--V 0.658023 1.827094 45 (T2)--V 0.658023 1.827094 46 (T2)--V 0.658023 1.827094 47 (T2)--V 0.744725 2.607331 48 (T2)--V 0.744725 2.607331 49 (T2)--V 0.744725 2.607331 50 (T1)--V 0.870306 2.636071 51 (T1)--V 0.870306 2.636071 52 (T1)--V 0.870306 2.636071 53 (T1)--V 0.904891 1.904858 54 (T1)--V 0.904891 1.904858 55 (T1)--V 0.904891 1.904858 56 (A1)--V 0.909432 2.560706 57 (T2)--V 0.928434 2.643300 58 (T2)--V 0.928434 2.643300 59 (T2)--V 0.928434 2.643300 60 (E)--V 0.953146 2.592904 61 (E)--V 0.953146 2.592904 62 (A1)--V 0.954035 2.067901 63 (T2)--V 0.992361 2.711565 64 (T2)--V 0.992361 2.711565 65 (T2)--V 0.992361 2.711565 66 (E)--V 1.406000 2.576054 67 (E)--V 1.406000 2.576054 68 (T2)--V 1.486718 2.495292 69 (T2)--V 1.486718 2.495292 70 (T2)--V 1.486718 2.495292 71 (A1)--V 1.700372 2.757929 72 (T1)--V 1.732727 2.903454 73 (T1)--V 1.732727 2.903454 74 (T1)--V 1.732727 2.903454 75 (T2)--V 1.867908 3.341481 76 (T2)--V 1.867908 3.341481 77 (T2)--V 1.867908 3.341481 78 (E)--V 2.086983 3.342719 79 (E)--V 2.086983 3.342719 80 (T2)--V 2.109168 3.295916 81 (T2)--V 2.109168 3.295916 82 (T2)--V 2.109168 3.295916 83 (A1)--V 2.242952 3.911015 84 (T2)--V 2.248805 3.597914 85 (T2)--V 2.248805 3.597914 86 (T2)--V 2.248805 3.597914 87 (T1)--V 2.269860 3.621893 88 (T1)--V 2.269860 3.621893 89 (T1)--V 2.269860 3.621893 90 (E)--V 2.588658 3.928687 91 (E)--V 2.588658 3.928687 92 (T2)--V 2.712818 4.300488 93 (T2)--V 2.712818 4.300488 94 (T2)--V 2.712818 4.300488 95 (A1)--V 4.160068 10.154867 96 (T2)--V 4.311664 10.308311 97 (T2)--V 4.311664 10.308311 98 (T2)--V 4.311664 10.308311 99 (A1)--V 4.664041 10.634881 Total kinetic energy from orbitals= 1.957241999281D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114027/Gau-10412.EIn" output file "/scratch/webmo-13362/114027/Gau-10412.EOu" message file "/scratch/webmo-13362/114027/Gau-10412.EMs" fchk file "/scratch/webmo-13362/114027/Gau-10412.EFC" mat. el file "/scratch/webmo-13362/114027/Gau-10412.EUF" Writing Wrt12E file "/scratch/webmo-13362/114027/Gau-10412.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 4950 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: C5H12 neopentane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16770 2 C 1 s Val( 2s) 1.09686 -0.16881 3 C 1 s Ryd( 3s) 0.00064 1.39216 4 C 1 s Ryd( 4s) 0.00002 4.17596 5 C 1 px Val( 2p) 1.18793 -0.06375 6 C 1 px Ryd( 3p) 0.00191 0.68712 7 C 1 py Val( 2p) 1.18793 -0.06375 8 C 1 py Ryd( 3p) 0.00191 0.68712 9 C 1 pz Val( 2p) 1.18793 -0.06375 10 C 1 pz Ryd( 3p) 0.00191 0.68712 11 C 1 dxy Ryd( 3d) 0.00141 2.19855 12 C 1 dxz Ryd( 3d) 0.00141 2.19855 13 C 1 dyz Ryd( 3d) 0.00141 2.19855 14 C 1 dx2y2 Ryd( 3d) 0.00009 1.85078 15 C 1 dz2 Ryd( 3d) 0.00009 1.85078 16 C 2 s Cor( 1s) 2.00000 -10.19245 17 C 2 s Val( 2s) 0.92452 -0.11965 18 C 2 s Ryd( 3s) 0.00012 3.62581 19 C 2 s Ryd( 4s) 0.00000 2.45949 20 C 2 px Val( 2p) 1.04350 -0.04201 21 C 2 px Ryd( 3p) 0.00197 0.81427 22 C 2 py Val( 2p) 1.04350 -0.04201 23 C 2 py Ryd( 3p) 0.00197 0.81427 24 C 2 pz Val( 2p) 1.04350 -0.04201 25 C 2 pz Ryd( 3p) 0.00197 0.81427 26 C 2 dxy Ryd( 3d) 0.00098 2.31683 27 C 2 dxz Ryd( 3d) 0.00098 2.31683 28 C 2 dyz Ryd( 3d) 0.00098 2.31683 29 C 2 dx2y2 Ryd( 3d) 0.00039 1.96696 30 C 2 dz2 Ryd( 3d) 0.00039 1.96696 31 C 3 s Cor( 1s) 2.00000 -10.16770 32 C 3 s Val( 2s) 1.09686 -0.16881 33 C 3 s Ryd( 3s) 0.00064 1.39216 34 C 3 s Ryd( 4s) 0.00002 4.17596 35 C 3 px Val( 2p) 1.18793 -0.06375 36 C 3 px Ryd( 3p) 0.00191 0.68712 37 C 3 py Val( 2p) 1.18793 -0.06375 38 C 3 py Ryd( 3p) 0.00191 0.68712 39 C 3 pz Val( 2p) 1.18793 -0.06375 40 C 3 pz Ryd( 3p) 0.00191 0.68712 41 C 3 dxy Ryd( 3d) 0.00141 2.19855 42 C 3 dxz Ryd( 3d) 0.00141 2.19855 43 C 3 dyz Ryd( 3d) 0.00141 2.19855 44 C 3 dx2y2 Ryd( 3d) 0.00009 1.85078 45 C 3 dz2 Ryd( 3d) 0.00009 1.85078 46 H 4 s Val( 1s) 0.76981 0.10551 47 H 4 s Ryd( 2s) 0.00098 0.68377 48 H 5 s Val( 1s) 0.76981 0.10551 49 H 5 s Ryd( 2s) 0.00098 0.68377 50 H 6 s Val( 1s) 0.76981 0.10551 51 H 6 s Ryd( 2s) 0.00098 0.68377 52 C 7 s Cor( 1s) 2.00000 -10.16770 53 C 7 s Val( 2s) 1.09686 -0.16881 54 C 7 s Ryd( 3s) 0.00064 1.39216 55 C 7 s Ryd( 4s) 0.00002 4.17596 56 C 7 px Val( 2p) 1.18793 -0.06375 57 C 7 px Ryd( 3p) 0.00191 0.68712 58 C 7 py Val( 2p) 1.18793 -0.06375 59 C 7 py Ryd( 3p) 0.00191 0.68712 60 C 7 pz Val( 2p) 1.18793 -0.06375 61 C 7 pz Ryd( 3p) 0.00191 0.68712 62 C 7 dxy Ryd( 3d) 0.00141 2.19855 63 C 7 dxz Ryd( 3d) 0.00141 2.19855 64 C 7 dyz Ryd( 3d) 0.00141 2.19855 65 C 7 dx2y2 Ryd( 3d) 0.00009 1.85078 66 C 7 dz2 Ryd( 3d) 0.00009 1.85078 67 H 8 s Val( 1s) 0.76981 0.10551 68 H 8 s Ryd( 2s) 0.00098 0.68377 69 H 9 s Val( 1s) 0.76981 0.10551 70 H 9 s Ryd( 2s) 0.00098 0.68377 71 H 10 s Val( 1s) 0.76981 0.10551 72 H 10 s Ryd( 2s) 0.00098 0.68377 73 C 11 s Cor( 1s) 2.00000 -10.16770 74 C 11 s Val( 2s) 1.09686 -0.16881 75 C 11 s Ryd( 3s) 0.00064 1.39216 76 C 11 s Ryd( 4s) 0.00002 4.17596 77 C 11 px Val( 2p) 1.18793 -0.06375 78 C 11 px Ryd( 3p) 0.00191 0.68712 79 C 11 py Val( 2p) 1.18793 -0.06375 80 C 11 py Ryd( 3p) 0.00191 0.68712 81 C 11 pz Val( 2p) 1.18793 -0.06375 82 C 11 pz Ryd( 3p) 0.00191 0.68712 83 C 11 dxy Ryd( 3d) 0.00141 2.19855 84 C 11 dxz Ryd( 3d) 0.00141 2.19855 85 C 11 dyz Ryd( 3d) 0.00141 2.19855 86 C 11 dx2y2 Ryd( 3d) 0.00009 1.85078 87 C 11 dz2 Ryd( 3d) 0.00009 1.85078 88 H 12 s Val( 1s) 0.76981 0.10551 89 H 12 s Ryd( 2s) 0.00098 0.68377 90 H 13 s Val( 1s) 0.76981 0.10551 91 H 13 s Ryd( 2s) 0.00098 0.68377 92 H 14 s Val( 1s) 0.76981 0.10551 93 H 14 s Ryd( 2s) 0.00098 0.68377 94 H 15 s Val( 1s) 0.76981 0.10551 95 H 15 s Ryd( 2s) 0.00098 0.68377 96 H 16 s Val( 1s) 0.76981 0.10551 97 H 16 s Ryd( 2s) 0.00098 0.68377 98 H 17 s Val( 1s) 0.76981 0.10551 99 H 17 s Ryd( 2s) 0.00098 0.68377 Population inversion found on atom C 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67146 2.00000 4.66065 0.01081 6.67146 C 2 -0.06476 2.00000 4.05503 0.00974 6.06476 C 3 -0.67146 2.00000 4.66065 0.01081 6.67146 H 4 0.22922 0.00000 0.76981 0.00098 0.77078 H 5 0.22922 0.00000 0.76981 0.00098 0.77078 H 6 0.22922 0.00000 0.76981 0.00098 0.77078 C 7 -0.67146 2.00000 4.66065 0.01081 6.67146 H 8 0.22922 0.00000 0.76981 0.00098 0.77078 H 9 0.22922 0.00000 0.76981 0.00098 0.77078 H 10 0.22922 0.00000 0.76981 0.00098 0.77078 C 11 -0.67146 2.00000 4.66065 0.01081 6.67146 H 12 0.22922 0.00000 0.76981 0.00098 0.77078 H 13 0.22922 0.00000 0.76981 0.00098 0.77078 H 14 0.22922 0.00000 0.76981 0.00098 0.77078 H 15 0.22922 0.00000 0.76981 0.00098 0.77078 H 16 0.22922 0.00000 0.76981 0.00098 0.77078 H 17 0.22922 0.00000 0.76981 0.00098 0.77078 ==================================================================== * Total * 0.00000 9.99999 31.93531 0.06471 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.93531 ( 99.7978% of 32) Natural Minimal Basis 41.93529 ( 99.8459% of 42) Natural Rydberg Basis 0.06471 ( 0.1541% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.56)3p( 0.01) C 2 [core]2s( 0.92)2p( 3.13)3p( 0.01) C 3 [core]2s( 1.10)2p( 3.56)3p( 0.01) H 4 1s( 0.77) H 5 1s( 0.77) H 6 1s( 0.77) C 7 [core]2s( 1.10)2p( 3.56)3p( 0.01) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) C 11 [core]2s( 1.10)2p( 3.56)3p( 0.01) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) 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 41.79420 0.20580 5 16 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.79421 ( 99.357% of 32) ================== ============================= Total Lewis 41.79420 ( 99.510% of 42) ----------------------------------------------------- Valence non-Lewis 0.16251 ( 0.387% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================= Total non-Lewis 0.20580 ( 0.490% of 42) ------------------------------------------------------- (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 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 5. (2.00000) CR ( 1) C 11 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. (1.97719) BD ( 1) C 1- C 2 ( 49.24%) 0.7017* C 1 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 0.5425 -0.0014 -0.0039 0.4848 -0.0010 0.4848 -0.0010 -0.4848 0.0010 0.0135 -0.0135 -0.0135 0.0000 0.0000 ( 50.76%) 0.7125* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0003 -0.4998 0.0003 0.4998 -0.0003 0.0127 -0.0127 -0.0127 0.0000 0.0000 7. (1.99045) BD ( 1) C 1- H 15 ( 61.52%) 0.7844* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.4855 -0.0152 -0.5138 -0.0065 0.5138 0.0065 -0.0172 0.0172 -0.0179 -0.0004 0.0002 ( 38.48%) 0.6203* H 15 s(100.00%) 1.0000 0.0009 8. (1.99045) BD ( 1) C 1- H 16 ( 61.52%) 0.7844* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.5138 -0.0065 0.4855 -0.0152 0.5138 0.0065 -0.0172 -0.0179 0.0172 0.0004 0.0002 ( 38.48%) 0.6203* H 16 s(100.00%) 1.0000 0.0009 9. (1.99045) BD ( 1) C 1- H 17 ( 61.52%) 0.7844* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.5138 -0.0065 -0.5138 -0.0065 -0.4855 0.0152 0.0179 0.0172 0.0172 0.0000 -0.0005 ( 38.48%) 0.6203* H 17 s(100.00%) 1.0000 0.0009 10. (1.97719) BD ( 1) C 2- C 3 ( 50.76%) 0.7125* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.4998 -0.0003 0.4998 -0.0003 0.4998 -0.0003 0.0127 0.0127 0.0127 0.0000 0.0000 ( 49.24%) 0.7017* C 3 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 0.5425 -0.0014 -0.0039 -0.4848 0.0010 -0.4848 0.0010 -0.4848 0.0010 0.0135 0.0135 0.0135 0.0000 0.0000 11. (1.97719) BD ( 1) C 2- C 7 ( 50.76%) 0.7125* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0003 0.4998 -0.0003 -0.4998 0.0003 -0.0127 0.0127 -0.0127 0.0000 0.0000 ( 49.24%) 0.7017* C 7 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 0.5425 -0.0014 -0.0039 0.4848 -0.0010 -0.4848 0.0010 0.4848 -0.0010 -0.0135 0.0135 -0.0135 0.0000 0.0000 12. (1.97719) BD ( 1) C 2- C 11 ( 50.76%) 0.7125* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 0.4998 -0.0003 -0.4998 0.0003 -0.4998 0.0003 -0.0127 -0.0127 0.0127 0.0000 0.0000 ( 49.24%) 0.7017* C 11 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 0.5425 -0.0014 -0.0039 -0.4848 0.0010 0.4848 -0.0010 0.4848 -0.0010 -0.0135 -0.0135 0.0135 0.0000 0.0000 13. (1.99045) BD ( 1) C 3- H 4 ( 61.52%) 0.7844* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.5138 0.0065 0.5138 0.0065 -0.4855 0.0152 0.0179 -0.0172 -0.0172 0.0000 -0.0005 ( 38.48%) 0.6203* H 4 s(100.00%) 1.0000 0.0009 14. (1.99045) BD ( 1) C 3- H 5 ( 61.52%) 0.7844* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.4855 0.0152 0.5138 0.0065 0.5138 0.0065 -0.0172 -0.0172 0.0179 -0.0004 0.0002 ( 38.48%) 0.6203* H 5 s(100.00%) 1.0000 0.0009 15. (1.99045) BD ( 1) C 3- H 6 ( 61.52%) 0.7844* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.5138 0.0065 -0.4855 0.0152 0.5138 0.0065 -0.0172 0.0179 -0.0172 0.0004 0.0002 ( 38.48%) 0.6203* H 6 s(100.00%) 1.0000 0.0009 16. (1.99045) BD ( 1) C 7- H 8 ( 61.52%) 0.7844* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.4855 -0.0152 0.5138 0.0065 -0.5138 -0.0065 0.0172 -0.0172 -0.0179 -0.0004 0.0002 ( 38.48%) 0.6203* H 8 s(100.00%) 1.0000 0.0009 17. (1.99045) BD ( 1) C 7- H 9 ( 61.52%) 0.7844* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.5138 -0.0065 -0.4855 0.0152 -0.5138 -0.0065 0.0172 0.0179 0.0172 0.0004 0.0002 ( 38.48%) 0.6203* H 9 s(100.00%) 1.0000 0.0009 18. (1.99045) BD ( 1) C 7- H 10 ( 61.52%) 0.7844* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.5138 -0.0065 0.5138 0.0065 0.4855 -0.0152 -0.0179 -0.0172 0.0172 0.0000 -0.0005 ( 38.48%) 0.6203* H 10 s(100.00%) 1.0000 0.0009 19. (1.99045) BD ( 1) C 11- H 12 ( 61.52%) 0.7844* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.5138 0.0065 0.4855 -0.0152 -0.5138 -0.0065 0.0172 -0.0179 -0.0172 0.0004 0.0002 ( 38.48%) 0.6203* H 12 s(100.00%) 1.0000 0.0009 20. (1.99045) BD ( 1) C 11- H 13 ( 61.52%) 0.7844* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 0.5138 0.0065 -0.5138 -0.0065 0.4855 -0.0152 -0.0179 0.0172 -0.0172 0.0000 -0.0005 ( 38.48%) 0.6203* H 13 s(100.00%) 1.0000 0.0009 21. (1.99045) BD ( 1) C 11- H 14 ( 61.52%) 0.7844* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4848 -0.0002 0.0011 -0.4855 0.0152 -0.5138 -0.0065 -0.5138 -0.0065 0.0172 0.0172 0.0179 -0.0004 0.0002 ( 38.48%) 0.6203* H 14 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 22. (0.02147) BD*( 1) C 1- C 2 ( 50.76%) 0.7125* C 1 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 0.5425 -0.0014 -0.0039 0.4848 -0.0010 0.4848 -0.0010 -0.4848 0.0010 0.0135 -0.0135 -0.0135 0.0000 0.0000 ( 49.24%) -0.7017* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 0.5000 0.0000 0.0000 -0.4998 0.0003 -0.4998 0.0003 0.4998 -0.0003 0.0127 -0.0127 -0.0127 0.0000 0.0000 23. (0.00639) BD*( 1) C 1- H 15 ( 38.48%) 0.6203* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.4855 0.0152 0.5138 0.0065 -0.5138 -0.0065 0.0172 -0.0172 0.0179 0.0004 -0.0002 ( 61.52%) -0.7844* H 15 s(100.00%) -1.0000 -0.0009 24. (0.00639) BD*( 1) C 1- H 16 ( 38.48%) 0.6203* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.5138 0.0065 -0.4855 0.0152 -0.5138 -0.0065 0.0172 0.0179 -0.0172 -0.0004 -0.0002 ( 61.52%) -0.7844* H 16 s(100.00%) -1.0000 -0.0009 25. (0.00639) BD*( 1) C 1- H 17 ( 38.48%) 0.6203* C 1 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.5138 0.0065 0.5138 0.0065 0.4855 -0.0152 -0.0179 -0.0172 -0.0172 0.0000 0.0005 ( 61.52%) -0.7844* H 17 s(100.00%) -1.0000 -0.0009 26. (0.02147) BD*( 1) C 2- C 3 ( 49.24%) 0.7017* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0003 -0.4998 0.0003 -0.4998 0.0003 -0.0127 -0.0127 -0.0127 0.0000 0.0000 ( 50.76%) -0.7125* C 3 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 -0.5425 0.0014 0.0039 0.4848 -0.0010 0.4848 -0.0010 0.4848 -0.0010 -0.0135 -0.0135 -0.0135 0.0000 0.0000 27. (0.02147) BD*( 1) C 2- C 7 ( 49.24%) 0.7017* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 0.4998 -0.0003 -0.4998 0.0003 0.4998 -0.0003 0.0127 -0.0127 0.0127 0.0000 0.0000 ( 50.76%) -0.7125* C 7 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 -0.5425 0.0014 0.0039 -0.4848 0.0010 0.4848 -0.0010 -0.4848 0.0010 0.0135 -0.0135 0.0135 0.0000 0.0000 28. (0.02147) BD*( 1) C 2- C 11 ( 49.24%) 0.7017* C 2 s( 25.00%)p 3.00( 74.95%)d 0.00( 0.05%) 0.0000 -0.5000 0.0000 0.0000 -0.4998 0.0003 0.4998 -0.0003 0.4998 -0.0003 0.0127 0.0127 -0.0127 0.0000 0.0000 ( 50.76%) -0.7125* C 11 s( 29.43%)p 2.40( 70.51%)d 0.00( 0.05%) 0.0000 -0.5425 0.0014 0.0039 0.4848 -0.0010 -0.4848 0.0010 -0.4848 0.0010 0.0135 0.0135 -0.0135 0.0000 0.0000 29. (0.00639) BD*( 1) C 3- H 4 ( 38.48%) 0.6203* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.5138 -0.0065 -0.5138 -0.0065 0.4855 -0.0152 -0.0179 0.0172 0.0172 0.0000 0.0005 ( 61.52%) -0.7844* H 4 s(100.00%) -1.0000 -0.0009 30. (0.00639) BD*( 1) C 3- H 5 ( 38.48%) 0.6203* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.4855 -0.0152 -0.5138 -0.0065 -0.5138 -0.0065 0.0172 0.0172 -0.0179 0.0004 -0.0002 ( 61.52%) -0.7844* H 5 s(100.00%) -1.0000 -0.0009 31. (0.00639) BD*( 1) C 3- H 6 ( 38.48%) 0.6203* C 3 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.5138 -0.0065 0.4855 -0.0152 -0.5138 -0.0065 0.0172 -0.0179 0.0172 -0.0004 -0.0002 ( 61.52%) -0.7844* H 6 s(100.00%) -1.0000 -0.0009 32. (0.00639) BD*( 1) C 7- H 8 ( 38.48%) 0.6203* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.4855 0.0152 -0.5138 -0.0065 0.5138 0.0065 -0.0172 0.0172 0.0179 0.0004 -0.0002 ( 61.52%) -0.7844* H 8 s(100.00%) -1.0000 -0.0009 33. (0.00639) BD*( 1) C 7- H 9 ( 38.48%) 0.6203* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.5138 0.0065 0.4855 -0.0152 0.5138 0.0065 -0.0172 -0.0179 -0.0172 -0.0004 -0.0002 ( 61.52%) -0.7844* H 9 s(100.00%) -1.0000 -0.0009 34. (0.00639) BD*( 1) C 7- H 10 ( 38.48%) 0.6203* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.5138 0.0065 -0.5138 -0.0065 -0.4855 0.0152 0.0179 0.0172 -0.0172 0.0000 0.0005 ( 61.52%) -0.7844* H 10 s(100.00%) -1.0000 -0.0009 35. (0.00639) BD*( 1) C 11- H 12 ( 38.48%) 0.6203* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.5138 -0.0065 -0.4855 0.0152 0.5138 0.0065 -0.0172 0.0179 0.0172 -0.0004 -0.0002 ( 61.52%) -0.7844* H 12 s(100.00%) -1.0000 -0.0009 36. (0.00639) BD*( 1) C 11- H 13 ( 38.48%) 0.6203* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 -0.5138 -0.0065 0.5138 0.0065 -0.4855 0.0152 0.0179 -0.0172 0.0172 0.0000 0.0005 ( 61.52%) -0.7844* H 13 s(100.00%) -1.0000 -0.0009 37. (0.00639) BD*( 1) C 11- H 14 ( 38.48%) 0.6203* C 11 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4848 0.0002 -0.0011 0.4855 -0.0152 0.5138 0.0065 0.5138 0.0065 -0.0172 -0.0172 -0.0179 0.0004 -0.0002 ( 61.52%) -0.7844* H 14 s(100.00%) -1.0000 -0.0009 38. (0.00243) RY ( 1) C 1 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 -0.0126 -0.6681 0.0126 0.6685 0.0000 0.0004 0.0001 0.1905 -0.1904 -0.1839 -0.0001 39. (0.00243) RY ( 2) C 1 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 0.0073 0.3862 0.0072 0.3855 0.0145 0.7717 0.2199 0.1099 0.1101 0.0001 -0.1839 40. (0.00092) RY ( 3) C 1 s( 67.88%)p 0.45( 30.68%)d 0.02( 1.45%) 0.0000 -0.0126 0.8238 0.0041 0.0029 -0.3198 0.0029 -0.3198 -0.0029 0.3198 0.0694 -0.0694 -0.0694 0.0000 0.0000 41. (0.00005) RY ( 4) C 1 s( 33.46%)p 1.99( 66.52%)d 0.00( 0.01%) 42. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 43. (0.00001) RY ( 6) C 1 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 44. (0.00000) RY ( 7) C 1 s( 1.34%)p 0.26( 0.35%)d73.29( 98.31%) 45. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 46. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 47. (0.00000) RY (10) C 1 s( 97.38%)p 0.03( 2.47%)d 0.00( 0.15%) 48. (0.00207) RY ( 1) C 2 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0066 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2396 0.0000 0.0000 49. (0.00207) RY ( 2) C 2 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.9709 0.0000 0.0000 0.0000 -0.2396 0.0000 0.0000 0.0000 50. (0.00207) RY ( 3) C 2 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.9709 -0.2396 0.0000 0.0000 0.0000 0.0000 51. (0.00039) RY ( 4) C 2 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 0.0000 0.0000 0.0000 1.0000 0.0000 52. (0.00039) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 53. (0.00032) RY ( 6) C 2 s( 0.00%)p 1.00( 5.80%)d16.23( 94.20%) 0.0000 0.0000 0.0000 0.0000 -0.0246 0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 54. (0.00032) RY ( 7) C 2 s( 0.00%)p 1.00( 5.80%)d16.23( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.2397 0.9705 0.0000 0.0000 0.0000 0.0000 55. (0.00032) RY ( 8) C 2 s( 0.00%)p 1.00( 5.80%)d16.23( 94.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.2397 0.0000 0.0000 0.0000 0.9705 0.0000 0.0000 0.0000 56. (0.00012) RY ( 9) C 2 s(100.00%) 0.0000 0.0000 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 57. (0.00000) RY (10) C 2 s(100.00%) 58. (0.00243) RY ( 1) C 3 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.6682 -0.0126 -0.6684 0.0000 0.0002 0.0001 -0.1905 0.1904 -0.1839 -0.0001 59. (0.00243) RY ( 2) C 3 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.3861 -0.0073 -0.3856 0.0145 0.7717 0.2199 -0.1099 -0.1100 0.0001 -0.1839 60. (0.00092) RY ( 3) C 3 s( 67.88%)p 0.45( 30.68%)d 0.02( 1.45%) 0.0000 -0.0126 0.8238 0.0041 -0.0029 0.3198 -0.0029 0.3198 -0.0029 0.3198 0.0694 0.0694 0.0694 0.0000 0.0000 61. (0.00005) RY ( 4) C 3 s( 33.46%)p 1.99( 66.52%)d 0.00( 0.01%) 62. (0.00001) RY ( 5) C 3 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 63. (0.00001) RY ( 6) C 3 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 64. (0.00000) RY ( 7) C 3 s( 1.34%)p 0.26( 0.35%)d73.29( 98.31%) 65. (0.00000) RY ( 8) C 3 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 66. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 67. (0.00000) RY (10) C 3 s( 97.38%)p 0.03( 2.47%)d 0.00( 0.15%) 68. (0.00098) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 69. (0.00098) RY ( 1) H 5 s(100.00%) -0.0009 1.0000 70. (0.00098) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 71. (0.00243) RY ( 1) C 7 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.6682 0.0126 0.6684 0.0000 0.0002 0.0001 0.1905 0.1904 0.1839 0.0000 72. (0.00243) RY ( 2) C 7 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.3860 0.0073 0.3857 0.0145 0.7717 0.2199 0.1099 -0.1100 0.0000 0.1839 73. (0.00092) RY ( 3) C 7 s( 67.88%)p 0.45( 30.68%)d 0.02( 1.45%) 0.0000 -0.0126 0.8238 0.0041 0.0029 -0.3198 -0.0029 0.3198 0.0029 -0.3198 -0.0694 0.0694 -0.0694 0.0000 0.0000 74. (0.00005) RY ( 4) C 7 s( 33.46%)p 1.99( 66.52%)d 0.00( 0.01%) 75. (0.00001) RY ( 5) C 7 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 76. (0.00001) RY ( 6) C 7 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 77. (0.00000) RY ( 7) C 7 s( 1.34%)p 0.26( 0.35%)d73.29( 98.31%) 78. (0.00000) RY ( 8) C 7 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 79. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 80. (0.00000) RY (10) C 7 s( 97.38%)p 0.03( 2.47%)d 0.00( 0.15%) 81. (0.00098) RY ( 1) H 8 s(100.00%) -0.0009 1.0000 82. (0.00098) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 83. (0.00098) RY ( 1) H 10 s(100.00%) -0.0009 1.0000 84. (0.00243) RY ( 1) C 11 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 0.0126 0.6682 0.0126 0.6684 0.0000 -0.0002 -0.0001 0.1905 0.1904 -0.1839 -0.0001 85. (0.00243) RY ( 2) C 11 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 0.0000 0.0000 0.0000 0.0000 0.0073 0.3861 -0.0073 -0.3856 0.0145 0.7717 0.2199 -0.1099 0.1100 -0.0001 0.1839 86. (0.00092) RY ( 3) C 11 s( 67.88%)p 0.45( 30.68%)d 0.02( 1.45%) 0.0000 -0.0126 0.8238 0.0041 -0.0029 0.3198 0.0029 -0.3198 0.0029 -0.3198 -0.0694 -0.0694 0.0694 0.0000 0.0000 87. (0.00005) RY ( 4) C 11 s( 33.46%)p 1.99( 66.52%)d 0.00( 0.01%) 88. (0.00001) RY ( 5) C 11 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 89. (0.00001) RY ( 6) C 11 s( 0.00%)p 1.00( 2.15%)d45.41( 97.85%) 90. (0.00000) RY ( 7) C 11 s( 1.34%)p 0.26( 0.35%)d73.29( 98.31%) 91. (0.00000) RY ( 8) C 11 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 92. (0.00000) RY ( 9) C 11 s( 0.00%)p 1.00( 8.60%)d10.62( 91.40%) 93. (0.00000) RY (10) C 11 s( 97.38%)p 0.03( 2.47%)d 0.00( 0.15%) 94. (0.00098) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 95. (0.00098) RY ( 1) H 13 s(100.00%) -0.0009 1.0000 96. (0.00098) RY ( 1) H 14 s(100.00%) -0.0009 1.0000 97. (0.00098) RY ( 1) H 15 s(100.00%) -0.0009 1.0000 98. (0.00098) RY ( 1) H 16 s(100.00%) -0.0009 1.0000 99. (0.00098) RY ( 1) H 17 s(100.00%) -0.0009 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 =============================================================================== None exceeding thresholds 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 6. BD ( 1) C 1- C 2 29. BD*( 1) C 3- H 4 1.65 0.95 0.035 6. BD ( 1) C 1- C 2 32. BD*( 1) C 7- H 8 1.65 0.95 0.035 6. BD ( 1) C 1- C 2 35. BD*( 1) C 11- H 12 1.65 0.95 0.035 6. BD ( 1) C 1- C 2 59. RY ( 2) C 3 0.96 1.42 0.033 6. BD ( 1) C 1- C 2 71. RY ( 1) C 7 0.72 1.42 0.029 6. BD ( 1) C 1- C 2 84. RY ( 1) C 11 0.72 1.42 0.029 7. BD ( 1) C 1- H 15 27. BD*( 1) C 2- C 7 2.77 0.84 0.043 7. BD ( 1) C 1- H 15 48. RY ( 1) C 2 0.64 1.39 0.027 8. BD ( 1) C 1- H 16 28. BD*( 1) C 2- C 11 2.77 0.84 0.043 8. BD ( 1) C 1- H 16 49. RY ( 2) C 2 0.64 1.39 0.027 9. BD ( 1) C 1- H 17 26. BD*( 1) C 2- C 3 2.77 0.84 0.043 9. BD ( 1) C 1- H 17 50. RY ( 3) C 2 0.64 1.39 0.027 10. BD ( 1) C 2- C 3 25. BD*( 1) C 1- H 17 1.65 0.95 0.035 10. BD ( 1) C 2- C 3 33. BD*( 1) C 7- H 9 1.65 0.95 0.035 10. BD ( 1) C 2- C 3 37. BD*( 1) C 11- H 14 1.65 0.95 0.035 10. BD ( 1) C 2- C 3 39. RY ( 2) C 1 0.96 1.42 0.033 10. BD ( 1) C 2- C 3 71. RY ( 1) C 7 0.72 1.42 0.029 10. BD ( 1) C 2- C 3 84. RY ( 1) C 11 0.72 1.42 0.029 11. BD ( 1) C 2- C 7 23. BD*( 1) C 1- H 15 1.65 0.95 0.035 11. BD ( 1) C 2- C 7 31. BD*( 1) C 3- H 6 1.65 0.95 0.035 11. BD ( 1) C 2- C 7 36. BD*( 1) C 11- H 13 1.65 0.95 0.035 11. BD ( 1) C 2- C 7 38. RY ( 1) C 1 0.72 1.42 0.029 11. BD ( 1) C 2- C 7 58. RY ( 1) C 3 0.72 1.42 0.029 11. BD ( 1) C 2- C 7 85. RY ( 2) C 11 0.96 1.42 0.033 12. BD ( 1) C 2- C 11 24. BD*( 1) C 1- H 16 1.65 0.95 0.035 12. BD ( 1) C 2- C 11 30. BD*( 1) C 3- H 5 1.65 0.95 0.035 12. BD ( 1) C 2- C 11 34. BD*( 1) C 7- H 10 1.65 0.95 0.035 12. BD ( 1) C 2- C 11 38. RY ( 1) C 1 0.72 1.42 0.029 12. BD ( 1) C 2- C 11 58. RY ( 1) C 3 0.72 1.42 0.029 12. BD ( 1) C 2- C 11 72. RY ( 2) C 7 0.96 1.42 0.033 13. BD ( 1) C 3- H 4 22. BD*( 1) C 1- C 2 2.77 0.84 0.043 13. BD ( 1) C 3- H 4 50. RY ( 3) C 2 0.64 1.39 0.027 14. BD ( 1) C 3- H 5 28. BD*( 1) C 2- C 11 2.77 0.84 0.043 14. BD ( 1) C 3- H 5 48. RY ( 1) C 2 0.64 1.39 0.027 15. BD ( 1) C 3- H 6 27. BD*( 1) C 2- C 7 2.77 0.84 0.043 15. BD ( 1) C 3- H 6 49. RY ( 2) C 2 0.64 1.39 0.027 16. BD ( 1) C 7- H 8 22. BD*( 1) C 1- C 2 2.77 0.84 0.043 16. BD ( 1) C 7- H 8 48. RY ( 1) C 2 0.64 1.39 0.027 17. BD ( 1) C 7- H 9 26. BD*( 1) C 2- C 3 2.77 0.84 0.043 17. BD ( 1) C 7- H 9 49. RY ( 2) C 2 0.64 1.39 0.027 18. BD ( 1) C 7- H 10 28. BD*( 1) C 2- C 11 2.77 0.84 0.043 18. BD ( 1) C 7- H 10 50. RY ( 3) C 2 0.64 1.39 0.027 19. BD ( 1) C 11- H 12 22. BD*( 1) C 1- C 2 2.77 0.84 0.043 19. BD ( 1) C 11- H 12 49. RY ( 2) C 2 0.64 1.39 0.027 20. BD ( 1) C 11- H 13 27. BD*( 1) C 2- C 7 2.77 0.84 0.043 20. BD ( 1) C 11- H 13 50. RY ( 3) C 2 0.64 1.39 0.027 21. BD ( 1) C 11- H 14 26. BD*( 1) C 2- C 3 2.77 0.84 0.043 21. BD ( 1) C 11- H 14 48. RY ( 1) C 2 0.64 1.39 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16770 2. CR ( 1) C 2 2.00000 -10.19245 3. CR ( 1) C 3 2.00000 -10.16770 4. CR ( 1) C 7 2.00000 -10.16770 5. CR ( 1) C 11 2.00000 -10.16770 6. BD ( 1) C 1- C 2 1.97719 -0.49294 29(v),32(v),35(v),59(v) 84(v),71(v) 7. BD ( 1) C 1- H 15 1.99045 -0.45335 27(v),48(v) 8. BD ( 1) C 1- H 16 1.99045 -0.45335 28(v),49(v) 9. BD ( 1) C 1- H 17 1.99045 -0.45335 26(v),50(v) 10. BD ( 1) C 2- C 3 1.97719 -0.49294 25(v),33(v),37(v),39(v) 71(v),84(v) 11. BD ( 1) C 2- C 7 1.97719 -0.49294 23(v),31(v),36(v),85(v) 58(v),38(v) 12. BD ( 1) C 2- C 11 1.97719 -0.49294 24(v),30(v),34(v),72(v) 38(v),58(v) 13. BD ( 1) C 3- H 4 1.99045 -0.45335 22(v),50(v) 14. BD ( 1) C 3- H 5 1.99045 -0.45335 28(v),48(v) 15. BD ( 1) C 3- H 6 1.99045 -0.45335 27(v),49(v) 16. BD ( 1) C 7- H 8 1.99045 -0.45335 22(v),48(v) 17. BD ( 1) C 7- H 9 1.99045 -0.45335 26(v),49(v) 18. BD ( 1) C 7- H 10 1.99045 -0.45335 28(v),50(v) 19. BD ( 1) C 11- H 12 1.99045 -0.45335 22(v),49(v) 20. BD ( 1) C 11- H 13 1.99045 -0.45335 27(v),50(v) 21. BD ( 1) C 11- H 14 1.99045 -0.45335 26(v),48(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.02147 0.38548 23. BD*( 1) C 1- H 15 0.00639 0.46017 24. BD*( 1) C 1- H 16 0.00639 0.46017 25. BD*( 1) C 1- H 17 0.00639 0.46017 26. BD*( 1) C 2- C 3 0.02147 0.38548 27. BD*( 1) C 2- C 7 0.02147 0.38548 28. BD*( 1) C 2- C 11 0.02147 0.38548 29. BD*( 1) C 3- H 4 0.00639 0.46017 30. BD*( 1) C 3- H 5 0.00639 0.46017 31. BD*( 1) C 3- H 6 0.00639 0.46017 32. BD*( 1) C 7- H 8 0.00639 0.46017 33. BD*( 1) C 7- H 9 0.00639 0.46017 34. BD*( 1) C 7- H 10 0.00639 0.46017 35. BD*( 1) C 11- H 12 0.00639 0.46017 36. BD*( 1) C 11- H 13 0.00639 0.46017 37. BD*( 1) C 11- H 14 0.00639 0.46017 38. RY ( 1) C 1 0.00243 0.92310 39. RY ( 2) C 1 0.00243 0.92310 40. RY ( 3) C 1 0.00092 1.19660 41. RY ( 4) C 1 0.00005 1.01751 42. RY ( 5) C 1 0.00001 1.85597 43. RY ( 6) C 1 0.00001 1.85597 44. RY ( 7) C 1 0.00000 2.17297 45. RY ( 8) C 1 0.00000 2.00104 46. RY ( 9) C 1 0.00000 2.00104 47. RY (10) C 1 0.00000 3.96509 48. RY ( 1) C 2 0.00207 0.93804 49. RY ( 2) C 2 0.00207 0.93804 50. RY ( 3) C 2 0.00207 0.93804 51. RY ( 4) C 2 0.00039 1.96696 52. RY ( 5) C 2 0.00039 1.96696 53. RY ( 6) C 2 0.00032 2.19016 54. RY ( 7) C 2 0.00032 2.19016 55. RY ( 8) C 2 0.00032 2.19016 56. RY ( 9) C 2 0.00012 3.62581 57. RY (10) C 2 0.00000 2.45949 58. RY ( 1) C 3 0.00243 0.92310 59. RY ( 2) C 3 0.00243 0.92310 60. RY ( 3) C 3 0.00092 1.19660 61. RY ( 4) C 3 0.00005 1.01751 62. RY ( 5) C 3 0.00001 1.85597 63. RY ( 6) C 3 0.00001 1.85597 64. RY ( 7) C 3 0.00000 2.17297 65. RY ( 8) C 3 0.00000 2.00104 66. RY ( 9) C 3 0.00000 2.00104 67. RY (10) C 3 0.00000 3.96509 68. RY ( 1) H 4 0.00098 0.68328 69. RY ( 1) H 5 0.00098 0.68328 70. RY ( 1) H 6 0.00098 0.68328 71. RY ( 1) C 7 0.00243 0.92310 72. RY ( 2) C 7 0.00243 0.92310 73. RY ( 3) C 7 0.00092 1.19660 74. RY ( 4) C 7 0.00005 1.01751 75. RY ( 5) C 7 0.00001 1.85597 76. RY ( 6) C 7 0.00001 1.85597 77. RY ( 7) C 7 0.00000 2.17297 78. RY ( 8) C 7 0.00000 2.00104 79. RY ( 9) C 7 0.00000 2.00104 80. RY (10) C 7 0.00000 3.96509 81. RY ( 1) H 8 0.00098 0.68328 82. RY ( 1) H 9 0.00098 0.68328 83. RY ( 1) H 10 0.00098 0.68328 84. RY ( 1) C 11 0.00243 0.92310 85. RY ( 2) C 11 0.00243 0.92310 86. RY ( 3) C 11 0.00092 1.19660 87. RY ( 4) C 11 0.00005 1.01751 88. RY ( 5) C 11 0.00001 1.85597 89. RY ( 6) C 11 0.00001 1.85597 90. RY ( 7) C 11 0.00000 2.17297 91. RY ( 8) C 11 0.00000 2.00104 92. RY ( 9) C 11 0.00000 2.00104 93. RY (10) C 11 0.00000 3.96509 94. RY ( 1) H 12 0.00098 0.68328 95. RY ( 1) H 13 0.00098 0.68328 96. RY ( 1) H 14 0.00098 0.68328 97. RY ( 1) H 15 0.00098 0.68328 98. RY ( 1) H 16 0.00098 0.68328 99. RY ( 1) H 17 0.00098 0.68328 ------------------------------- Total Lewis 41.79420 ( 99.5100%) Valence non-Lewis 0.16251 ( 0.3869%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 7 S 2 11 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2446920 words of 99958169 available 9 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 9 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.20580, f(w)=0.84142 converged after 4 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.20580 0.00751 0.84142 0.89163 0.89163 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 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 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. C 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. H 1 0 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 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.97 2 0.39 C 1- C 2, ( C 1- H 15), ( C 2- C 7), C 7 3 0.39 C 1- C 2, ( C 1- H 16), ( C 2- C 11), C 11 4 0.39 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 5 0.39 ( C 1- C 2), C 2- C 3, ( C 3- H 4), C 1 6 0.39 C 2- C 3, ( C 2- C 11), ( C 3- H 5), C 11 7 0.39 C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7 8 0.39 ( C 1- C 2), C 2- C 7, ( C 7- H 8), C 1 9 0.39 ( C 2- C 3), C 2- C 7, ( C 7- H 9), C 3 10 0.39 C 2- C 7, ( C 2- C 11), ( C 7- H 10), C 11 11 0.39 ( C 1- C 2), C 2- C 11, ( C 11- H 12), C 1 12 0.39 ( C 2- C 7), C 2- C 11, ( C 11- H 13), C 7 13 0.39 ( C 2- C 3), C 2- C 11, ( C 11- H 14), C 3 14 0.36 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 15 0.36 ( C 1- C 2), C 2- C 7, ( C 7- H 8), H 8 16 0.36 ( C 1- C 2), C 2- C 11, ( C 11- H 12), H 12 17 0.36 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 18 0.36 ( C 2- C 3), C 2- C 7, ( C 7- H 9), H 9 19 0.36 ( C 2- C 3), C 2- C 11, ( C 11- H 14), H 14 20 0.36 C 1- C 2, ( C 1- H 15), ( C 2- C 7), H 15 21 0.36 C 2- C 3, ( C 2- C 7), ( C 3- H 6), H 6 22 0.36 ( C 2- C 7), C 2- C 11, ( C 11- H 13), H 13 23 0.36 C 1- C 2, ( C 1- H 16), ( C 2- C 11), H 16 24 0.36 C 2- C 3, ( C 2- C 11), ( C 3- H 5), H 5 25 0.36 C 2- C 7, ( C 2- C 11), ( C 7- H 10), H 10 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0116 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.9627 --- 0.9627 0.0000 0.0000 0.0000 0.9627 0.0000 0.0000 i 0.0373 --- 0.0373 0.0000 0.0000 0.0000 0.0373 0.0000 0.0000 3. C t 0.0000 1.0000 0.0116 0.9925 0.9925 0.9925 0.0000 0.0000 0.0000 c 0.0000 0.9627 --- 0.7638 0.7638 0.7638 0.0000 0.0000 0.0000 i 0.0000 0.0373 --- 0.2287 0.2287 0.2287 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9925 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7638 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2287 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9925 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7638 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2287 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.9925 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7638 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2287 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.9925 0.9925 c 0.0000 0.9627 0.0000 0.0000 0.0000 0.0000 --- 0.7638 0.7638 i 0.0000 0.0373 0.0000 0.0000 0.0000 0.0000 --- 0.2287 0.2287 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.0036 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7638 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.0000 0.0036 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7638 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7638 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 0.0000 11. C t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 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 0.0000 0.0000 i 0.0000 0.0000 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 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9925 0.9925 0.9925 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7638 0.7638 0.7638 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.2287 0.2287 2. C t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7638 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 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 0.0000 c 0.0000 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 0.0000 9. H t 0.0000 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 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0036 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 11. C t 0.0000 0.0116 0.9925 0.9925 0.9925 0.0000 0.0000 0.0000 c 0.0000 --- 0.7638 0.7638 0.7638 0.0000 0.0000 0.0000 i 0.0000 --- 0.2287 0.2287 0.2287 0.0000 0.0000 0.0000 12. H t 0.0000 0.9925 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7638 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2287 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9925 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7638 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2287 0.0000 --- 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9925 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 c 0.0000 0.7638 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2287 0.0000 0.0000 --- 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9774 3.2540 0.7234 2. C 4.0000 3.8508 0.1492 3. C 3.9774 3.2540 0.7234 4. H 0.9925 0.7638 0.2287 5. H 0.9925 0.7638 0.2287 6. H 0.9925 0.7638 0.2287 7. C 3.9774 3.2540 0.7234 8. H 0.9925 0.7638 0.2287 9. H 0.9925 0.7638 0.2287 10. H 0.9925 0.7638 0.2287 11. C 3.9774 3.2540 0.7234 12. H 0.9925 0.7638 0.2287 13. H 0.9925 0.7638 0.2287 14. H 0.9925 0.7638 0.2287 15. H 0.9925 0.7638 0.2287 16. H 0.9925 0.7638 0.2287 17. H 0.9925 0.7638 0.2287 $NRTSTR STR ! Wgt = 90.97% BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 7 S 2 11 S 3 4 S 3 5 S 3 6 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 END END $END Maximum scratch memory used by NBO was 2595028 words Maximum scratch memory used by G09NBO was 58279 words Read Unf file /scratch/webmo-13362/114027/Gau-10412.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12 neopentane NAtoms= 17 NBasis= 99 NBsUse= 99 ICharg= 0 Multip= 1 NE= 42 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= 17 LenBuf= 4000 N= 17 0 0 0 0 Recovered energy= -197.773089100 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-8\SP\RB3LYP\6-31G(d)\C5H12\BESSELMAN\25-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 5H12 neopentane\\0,1\C\C,1,1.540731939\C,2,1.540731939,1,109.47122063\ H,3,1.097249437,2,111.1562064,1,180.,0\H,3,1.097249437,2,111.1562064,1 ,-60.,0\H,3,1.097249437,2,111.1562064,1,60.,0\C,2,1.540731939,1,109.47 122063,3,-120.,0\H,7,1.097249437,2,111.1562064,1,180.,0\H,7,1.09724943 7,2,111.1562064,1,-60.,0\H,7,1.097249437,2,111.1562064,1,60.,0\C,2,1.5 40731939,1,109.47122063,3,120.,0\H,11,1.097249437,2,111.1562064,1,180. ,0\H,11,1.097249437,2,111.1562064,1,-60.,0\H,11,1.097249437,2,111.1562 064,1,60.,0\H,1,1.097249437,2,111.1562064,3,-60.,0\H,1,1.097249437,2,1 11.1562064,3,60.,0\H,1,1.097249437,2,111.1562064,3,180.,0\\Version=EM6 4L-G09RevD.01\State=1-A1\HF=-197.7730891\RMSD=6.627e-09\Dipole=0.,0.,0 .\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(C1),6SGD(H2)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:50:42 2017.