Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/114311/Gau-25362.inp" -scrdir="/scratch/webmo-13362/114311/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25363. 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 26-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 n-pentane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53205 B2 1.53395 B3 1.53395 B4 1.53205 B5 1.09611 B6 1.09705 B7 1.09705 B8 1.0994 B9 1.0994 B10 1.1005 B11 1.1005 B12 1.0994 B13 1.0994 B14 1.09611 B15 1.09705 B16 1.09705 A1 113.24915 A2 113.67 A3 113.24915 A4 111.48864 A5 111.16097 A6 111.16097 A7 109.20939 A8 109.20939 A9 109.23694 A10 109.23694 A11 109.45288 A12 109.45288 A13 111.48864 A14 111.16097 A15 111.16097 D1 180. D2 180. D3 180. D4 -59.8422 D5 59.8422 D6 -57.7562 D7 57.7562 D8 -57.72535 D9 57.72535 D10 122.10803 D11 -122.10803 D12 180. D13 -59.8422 D14 59.8422 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 1.532047 3 6 0 1.409388 0.000000 2.137543 4 6 0 1.420656 0.000000 3.671451 5 6 0 2.832700 0.000000 4.265841 6 1 0 2.807074 0.000000 5.361653 7 1 0 3.397111 -0.884597 3.945769 8 1 0 3.397111 0.884597 3.945769 9 1 0 0.869432 0.878081 4.037235 10 1 0 0.869432 -0.878081 4.037235 11 1 0 1.961544 -0.878521 1.770888 12 1 0 1.961544 0.878521 1.770888 13 1 0 -0.550991 0.878081 1.898181 14 1 0 -0.550991 -0.878081 1.898181 15 1 0 -1.019921 0.000000 -0.401524 16 1 0 0.513976 0.884597 -0.396023 17 1 0 0.513976 -0.884597 -0.396023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532047 0.000000 3 C 2.560365 1.533949 0.000000 4 C 3.936727 2.568134 1.533949 0.000000 5 C 5.120702 3.936727 2.560365 1.532047 0.000000 6 H 6.052024 4.748215 3.514030 2.186078 1.096112 7 H 5.281285 4.260156 2.828999 2.182691 1.097049 8 H 5.281285 4.260156 2.828999 2.182691 1.097049 9 H 4.222109 2.793368 2.161344 1.099396 2.162801 10 H 4.222109 2.793368 2.161344 1.099396 2.162801 11 H 2.784870 2.162521 1.100505 2.162521 2.784870 12 H 2.784870 2.162521 1.100505 2.162521 2.784870 13 H 2.162801 1.099396 2.161344 2.793368 4.222109 14 H 2.162801 1.099396 2.161344 2.793368 4.222109 15 H 1.096112 2.186078 3.514030 4.748215 6.052024 16 H 1.097049 2.182691 2.828999 4.260156 5.281285 17 H 1.097049 2.182691 2.828999 4.260156 5.281285 6 7 8 9 10 6 H 0.000000 7 H 1.770701 0.000000 8 H 1.770701 1.769194 0.000000 9 H 2.505906 3.082946 2.529341 0.000000 10 H 2.505906 2.529341 3.082946 1.756162 0.000000 11 H 3.792138 2.605954 3.146354 3.068336 2.515757 12 H 3.792138 3.146354 2.605954 2.515757 3.068336 13 H 4.903393 4.784053 4.447490 2.567714 3.110829 14 H 4.903393 4.447490 4.784053 3.110829 2.567714 15 H 6.918100 6.260323 6.260323 4.903393 4.903393 16 H 6.260323 5.503969 5.211874 4.447490 4.784053 17 H 6.260323 5.211874 5.503969 4.784053 4.447490 11 12 13 14 15 11 H 0.000000 12 H 1.757042 0.000000 13 H 3.068336 2.515757 0.000000 14 H 2.515757 3.068336 1.756162 0.000000 15 H 3.792138 3.792138 2.505906 2.505906 0.000000 16 H 3.146354 2.605954 2.529341 3.082946 1.770701 17 H 2.605954 3.146354 3.082946 2.529341 1.770701 16 17 16 H 0.000000 17 H 1.769194 0.000000 Stoichiometry C5H12 Framework group C2V[C2(C),SGV(C4H2),SGV'(H2),X(H8)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.560351 0.324134 2 6 0 0.000000 1.284067 -0.523373 3 6 0 0.000000 0.000000 0.315777 4 6 0 0.000000 -1.284067 -0.523373 5 6 0 0.000000 -2.560351 0.324134 6 1 0 0.000000 -3.459050 -0.303402 7 1 0 0.884597 -2.605937 0.971380 8 1 0 -0.884597 -2.605937 0.971380 9 1 0 -0.878081 -1.283857 -1.184920 10 1 0 0.878081 -1.283857 -1.184920 11 1 0 0.878521 0.000000 0.978583 12 1 0 -0.878521 0.000000 0.978583 13 1 0 -0.878081 1.283857 -1.184920 14 1 0 0.878081 1.283857 -1.184920 15 1 0 0.000000 3.459050 -0.303402 16 1 0 -0.884597 2.605937 0.971380 17 1 0 0.884597 2.605937 0.971380 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0235982 1.9226305 1.8250780 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 38 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 31 symmetry adapted basis functions of B2 symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.1783116364 Hartrees. NAtoms= 17 NActive= 17 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.65D-03 NBF= 38 13 17 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 38 13 17 31 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=15464653. 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) = -197.771782103 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17593 -10.17593 -10.17353 -10.16997 -10.16997 Alpha occ. eigenvalues -- -0.79445 -0.74439 -0.67043 -0.59444 -0.56993 Alpha occ. eigenvalues -- -0.46921 -0.43143 -0.42658 -0.39732 -0.38996 Alpha occ. eigenvalues -- -0.37278 -0.34859 -0.33157 -0.32168 -0.31734 Alpha occ. eigenvalues -- -0.31077 Alpha virt. eigenvalues -- 0.09363 0.11117 0.12804 0.13573 0.15345 Alpha virt. eigenvalues -- 0.17480 0.17496 0.17884 0.19741 0.19907 Alpha virt. eigenvalues -- 0.19955 0.20552 0.22742 0.25601 0.27595 Alpha virt. eigenvalues -- 0.27619 0.49241 0.51476 0.51703 0.55154 Alpha virt. eigenvalues -- 0.55870 0.59262 0.60120 0.65242 0.65736 Alpha virt. eigenvalues -- 0.68596 0.72000 0.76359 0.78347 0.81332 Alpha virt. eigenvalues -- 0.85381 0.88302 0.89421 0.89930 0.91121 Alpha virt. eigenvalues -- 0.93048 0.93623 0.94618 0.95460 0.96366 Alpha virt. eigenvalues -- 0.97906 0.99167 1.01311 1.09395 1.32599 Alpha virt. eigenvalues -- 1.41759 1.42723 1.46046 1.49390 1.56467 Alpha virt. eigenvalues -- 1.70097 1.79635 1.81235 1.89988 1.91290 Alpha virt. eigenvalues -- 1.94178 1.97342 1.99359 2.00158 2.00980 Alpha virt. eigenvalues -- 2.09073 2.21275 2.22843 2.28230 2.31116 Alpha virt. eigenvalues -- 2.32575 2.39801 2.42657 2.42669 2.57535 Alpha virt. eigenvalues -- 2.58013 2.73677 2.78698 4.12088 4.21078 Alpha virt. eigenvalues -- 4.31745 4.41230 4.54000 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -10.17593 -10.17593 -10.17353 -10.16997 -10.16997 1 1 C 1S 0.01220 0.01260 -0.00211 0.70200 0.70200 2 2S 0.00030 0.00056 -0.00024 0.03534 0.03531 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00006 0.00001 0.00011 -0.00003 0.00000 5 2PZ 0.00004 0.00008 -0.00002 0.00003 0.00004 6 3S 0.00396 0.00258 0.00005 -0.01234 -0.01214 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00177 -0.00086 0.00004 0.00081 0.00066 9 3PZ -0.00077 -0.00090 0.00029 0.00033 0.00015 10 4XX -0.00021 -0.00014 -0.00007 -0.00641 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1S -0.00093 0.00029 0.00004 0.00376 0.00001 81 2S -0.00243 0.00059 0.00001 0.00085 0.00001 82 9 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 83 2S -0.00031 0.00030 0.00011 0.00021 0.00006 84 10 H 1S -0.00001 0.00003 0.00002 0.00004 0.00003 85 2S -0.00031 0.00030 0.00011 0.00021 0.00006 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00006 0.00002 -0.00001 0.00001 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.21206 77 2S 0.11024 0.14668 78 7 H 1S -0.00042 -0.00645 0.21181 79 2S -0.00650 -0.01804 0.11008 0.14799 80 8 H 1S -0.00042 -0.00645 -0.00043 -0.00666 0.21181 81 2S -0.00650 -0.01804 -0.00666 -0.01919 0.11008 82 9 H 1S -0.00001 -0.00043 0.00000 0.00042 -0.00001 83 2S -0.00046 -0.00182 0.00037 0.00449 -0.00058 84 10 H 1S -0.00001 -0.00043 -0.00001 -0.00060 0.00000 85 2S -0.00046 -0.00182 -0.00058 -0.00333 0.00037 86 11 H 1S 0.00000 0.00001 0.00000 0.00039 0.00000 87 2S 0.00000 -0.00003 0.00037 0.00413 -0.00002 88 12 H 1S 0.00000 0.00001 0.00000 -0.00002 0.00000 89 2S 0.00000 -0.00003 -0.00002 -0.00036 0.00037 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00001 0.00000 92 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2S 0.14799 82 9 H 1S -0.00060 0.21500 83 2S -0.00333 0.11645 0.16554 84 10 H 1S 0.00042 -0.00049 -0.00783 0.21500 85 2S 0.00449 -0.00783 -0.02411 0.11645 0.16554 86 11 H 1S -0.00002 0.00000 0.00043 -0.00001 -0.00070 87 2S -0.00036 0.00043 0.00514 -0.00068 -0.00413 88 12 H 1S 0.00039 -0.00001 -0.00070 0.00000 0.00043 89 2S 0.00413 -0.00068 -0.00413 0.00043 0.00514 90 13 H 1S 0.00000 0.00000 0.00041 0.00000 -0.00002 91 2S 0.00000 0.00041 0.00442 -0.00002 -0.00044 92 14 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00041 93 2S 0.00001 -0.00002 -0.00044 0.00041 0.00442 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00001 98 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00001 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21485 87 2S 0.11732 0.17038 88 12 H 1S -0.00049 -0.00797 0.21485 89 2S -0.00797 -0.02476 0.11732 0.17038 90 13 H 1S 0.00000 0.00043 -0.00001 -0.00068 0.21500 91 2S 0.00043 0.00514 -0.00070 -0.00413 0.11645 92 14 H 1S -0.00001 -0.00068 0.00000 0.00043 -0.00049 93 2S -0.00070 -0.00413 0.00043 0.00514 -0.00783 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 95 2S 0.00001 -0.00003 0.00001 -0.00003 -0.00043 96 16 H 1S 0.00000 -0.00002 0.00000 0.00037 -0.00001 97 2S -0.00002 -0.00036 0.00039 0.00413 -0.00060 98 17 H 1S 0.00000 0.00037 0.00000 -0.00002 0.00000 99 2S 0.00039 0.00413 -0.00002 -0.00036 0.00042 91 92 93 94 95 91 2S 0.16554 92 14 H 1S -0.00783 0.21500 93 2S -0.02411 0.11645 0.16554 94 15 H 1S -0.00046 -0.00001 -0.00046 0.21206 95 2S -0.00182 -0.00043 -0.00182 0.11024 0.14668 96 16 H 1S -0.00058 0.00000 0.00037 -0.00042 -0.00645 97 2S -0.00333 0.00042 0.00449 -0.00650 -0.01804 98 17 H 1S 0.00037 -0.00001 -0.00058 -0.00042 -0.00645 99 2S 0.00449 -0.00060 -0.00333 -0.00650 -0.01804 96 97 98 99 96 16 H 1S 0.21181 97 2S 0.11008 0.14799 98 17 H 1S -0.00043 -0.00666 0.21181 99 2S -0.00666 -0.01919 0.11008 0.14799 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67723 3 2PX 0.71309 4 2PY 0.70110 5 2PZ 0.70537 6 3S 0.63467 7 3PX 0.35392 8 3PY 0.30724 9 3PZ 0.32933 10 4XX 0.00482 11 4YY 0.00116 12 4ZZ -0.00151 13 4XY 0.00165 14 4XZ 0.01215 15 4YZ 0.00926 16 2 C 1S 1.99209 17 2S 0.68025 18 2PX 0.71473 19 2PY 0.68785 20 2PZ 0.69626 21 3S 0.59249 22 3PX 0.32855 23 3PY 0.24110 24 3PZ 0.28787 25 4XX 0.00498 26 4YY -0.00347 27 4ZZ -0.00283 28 4XY 0.00324 29 4XZ 0.01452 30 4YZ 0.00886 31 3 C 1S 1.99210 32 2S 0.68124 33 2PX 0.71206 34 2PY 0.69262 35 2PZ 0.69357 36 3S 0.59311 37 3PX 0.32889 38 3PY 0.23495 39 3PZ 0.28527 40 4XX 0.00483 41 4YY -0.00343 42 4ZZ -0.00316 43 4XY 0.00324 44 4XZ 0.01465 45 4YZ 0.00871 46 4 C 1S 1.99209 47 2S 0.68025 48 2PX 0.71473 49 2PY 0.68785 50 2PZ 0.69626 51 3S 0.59249 52 3PX 0.32855 53 3PY 0.24110 54 3PZ 0.28787 55 4XX 0.00498 56 4YY -0.00347 57 4ZZ -0.00283 58 4XY 0.00324 59 4XZ 0.01452 60 4YZ 0.00886 61 5 C 1S 1.99188 62 2S 0.67723 63 2PX 0.71309 64 2PY 0.70110 65 2PZ 0.70537 66 3S 0.63467 67 3PX 0.35392 68 3PY 0.30724 69 3PZ 0.32933 70 4XX 0.00482 71 4YY 0.00116 72 4ZZ -0.00151 73 4XY 0.00165 74 4XZ 0.01215 75 4YZ 0.00926 76 6 H 1S 0.52714 77 2S 0.33194 78 7 H 1S 0.52696 79 2S 0.33215 80 8 H 1S 0.52696 81 2S 0.33215 82 9 H 1S 0.53133 83 2S 0.33916 84 10 H 1S 0.53133 85 2S 0.33916 86 11 H 1S 0.53102 87 2S 0.34352 88 12 H 1S 0.53102 89 2S 0.34352 90 13 H 1S 0.53133 91 2S 0.33916 92 14 H 1S 0.53133 93 2S 0.33916 94 15 H 1S 0.52714 95 2S 0.33194 96 16 H 1S 0.52696 97 2S 0.33215 98 17 H 1S 0.52696 99 2S 0.33215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065106 0.371636 -0.042213 0.003664 -0.000135 0.000001 2 C 0.371636 4.949547 0.389336 -0.035918 0.003664 -0.000133 3 C -0.042213 0.389336 4.970403 0.389336 -0.042213 0.004109 4 C 0.003664 -0.035918 0.389336 4.949547 0.371636 -0.027217 5 C -0.000135 0.003664 -0.042213 0.371636 5.065106 0.371390 6 H 0.000001 -0.000133 0.004109 -0.027217 0.371390 0.579222 7 H 0.000001 0.000029 -0.004534 -0.034773 0.377505 -0.031412 8 H 0.000001 0.000029 -0.004534 -0.034773 0.377505 -0.031412 9 H 0.000026 -0.003606 -0.040325 0.376530 -0.038632 -0.002707 10 H 0.000026 -0.003606 -0.040325 0.376530 -0.038632 -0.002707 11 H -0.002946 -0.040387 0.372606 -0.040387 -0.002946 -0.000030 12 H -0.002946 -0.040387 0.372606 -0.040387 -0.002946 -0.000030 13 H -0.038632 0.376530 -0.040325 -0.003606 0.000026 0.000002 14 H -0.038632 0.376530 -0.040325 -0.003606 0.000026 0.000002 15 H 0.371390 -0.027217 0.004109 -0.000133 0.000001 0.000000 16 H 0.377505 -0.034773 -0.004534 0.000029 0.000001 0.000000 17 H 0.377505 -0.034773 -0.004534 0.000029 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000001 0.000001 0.000026 0.000026 -0.002946 -0.002946 2 C 0.000029 0.000029 -0.003606 -0.003606 -0.040387 -0.040387 3 C -0.004534 -0.004534 -0.040325 -0.040325 0.372606 0.372606 4 C -0.034773 -0.034773 0.376530 0.376530 -0.040387 -0.040387 5 C 0.377505 0.377505 -0.038632 -0.038632 -0.002946 -0.002946 6 H -0.031412 -0.031412 -0.002707 -0.002707 -0.000030 -0.000030 7 H 0.579968 -0.032930 0.005277 -0.004517 0.004886 -0.000396 8 H -0.032930 0.579968 -0.004517 0.005277 -0.000396 0.004886 9 H 0.005277 -0.004517 0.613438 -0.040261 0.006008 -0.005513 10 H -0.004517 0.005277 -0.040261 0.613438 -0.005513 0.006008 11 H 0.004886 -0.000396 0.006008 -0.005513 0.619876 -0.041187 12 H -0.000396 0.004886 -0.005513 0.006008 -0.041187 0.619876 13 H 0.000007 0.000002 0.005234 -0.000474 0.006008 -0.005513 14 H 0.000002 0.000007 -0.000474 0.005234 -0.005513 0.006008 15 H 0.000000 0.000000 0.000002 0.000002 -0.000030 -0.000030 16 H 0.000000 -0.000001 0.000002 0.000007 -0.000396 0.004886 17 H -0.000001 0.000000 0.000007 0.000002 0.004886 -0.000396 13 14 15 16 17 1 C -0.038632 -0.038632 0.371390 0.377505 0.377505 2 C 0.376530 0.376530 -0.027217 -0.034773 -0.034773 3 C -0.040325 -0.040325 0.004109 -0.004534 -0.004534 4 C -0.003606 -0.003606 -0.000133 0.000029 0.000029 5 C 0.000026 0.000026 0.000001 0.000001 0.000001 6 H 0.000002 0.000002 0.000000 0.000000 0.000000 7 H 0.000007 0.000002 0.000000 0.000000 -0.000001 8 H 0.000002 0.000007 0.000000 -0.000001 0.000000 9 H 0.005234 -0.000474 0.000002 0.000002 0.000007 10 H -0.000474 0.005234 0.000002 0.000007 0.000002 11 H 0.006008 -0.005513 -0.000030 -0.000396 0.004886 12 H -0.005513 0.006008 -0.000030 0.004886 -0.000396 13 H 0.613438 -0.040261 -0.002707 -0.004517 0.005277 14 H -0.040261 0.613438 -0.002707 0.005277 -0.004517 15 H -0.002707 -0.002707 0.579222 -0.031412 -0.031412 16 H -0.004517 0.005277 -0.031412 0.579968 -0.032930 17 H 0.005277 -0.004517 -0.031412 -0.032930 0.579968 Mulliken charges: 1 1 C -0.441356 2 C -0.246504 3 C -0.238644 4 C -0.246504 5 C -0.441356 6 H 0.140921 7 H 0.140887 8 H 0.140887 9 H 0.129512 10 H 0.129512 11 H 0.125462 12 H 0.125462 13 H 0.129512 14 H 0.129512 15 H 0.140921 16 H 0.140887 17 H 0.140887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018662 2 C 0.012521 3 C 0.012281 4 C 0.012521 5 C -0.018662 Electronic spatial extent (au): = 722.6135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0544 Tot= 0.0544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2582 YY= -35.5194 ZZ= -35.0342 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6790 YY= -0.5821 ZZ= -0.0969 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1300 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4621 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0677 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.1283 YYYY= -820.4387 ZZZZ= -118.9705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.2414 XXZZ= -28.6184 YYZZ= -155.1222 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.841783116364D+02 E-N=-8.244974937395D+02 KE= 1.957121720831D+02 Symmetry A1 KE= 1.098277976533D+02 Symmetry A2 KE= 4.001652481216D+00 Symmetry B1 KE= 5.792860541223D+00 Symmetry B2 KE= 7.608986140738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.175934 15.884661 2 (B2)--O -10.175929 15.885504 3 (A1)--O -10.173530 15.885556 4 (B2)--O -10.169967 15.882777 5 (A1)--O -10.169967 15.882697 6 (A1)--O -0.794451 1.309867 7 (B2)--O -0.744393 1.341035 8 (A1)--O -0.670426 1.371772 9 (B2)--O -0.594437 1.371886 10 (A1)--O -0.569931 1.178751 11 (B1)--O -0.469212 0.838608 12 (B2)--O -0.431430 0.983187 13 (A2)--O -0.426582 0.922215 14 (A1)--O -0.397321 1.163249 15 (A1)--O -0.389958 1.053957 16 (B1)--O -0.372785 1.025203 17 (B2)--O -0.348587 1.173834 18 (A2)--O -0.331568 1.078611 19 (A1)--O -0.321685 1.183389 20 (B1)--O -0.317339 1.032619 21 (B2)--O -0.310772 1.406708 22 (A1)--V 0.093632 0.865331 23 (B2)--V 0.111173 0.959022 24 (B1)--V 0.128045 0.846906 25 (A1)--V 0.135734 0.936021 26 (A1)--V 0.153448 1.117187 27 (A2)--V 0.174804 0.923907 28 (B2)--V 0.174962 0.942164 29 (A1)--V 0.178843 1.063240 30 (B1)--V 0.197406 0.943366 31 (B2)--V 0.199070 1.094946 32 (A2)--V 0.199549 0.915246 33 (B1)--V 0.205521 0.967475 34 (A1)--V 0.227422 1.471164 35 (B2)--V 0.256013 1.353194 36 (B2)--V 0.275950 1.593863 37 (A1)--V 0.276192 1.501724 38 (A1)--V 0.492411 1.674720 39 (B2)--V 0.514758 1.737754 40 (A1)--V 0.517026 1.737692 41 (A2)--V 0.551542 1.584923 42 (B1)--V 0.558703 1.601334 43 (B2)--V 0.592623 2.091576 44 (B1)--V 0.601204 1.751193 45 (B2)--V 0.652425 2.637879 46 (A1)--V 0.657361 2.138213 47 (A1)--V 0.685963 2.782616 48 (A2)--V 0.719997 2.157859 49 (A1)--V 0.763590 2.342896 50 (B2)--V 0.783469 2.456513 51 (B1)--V 0.813317 2.786618 52 (B1)--V 0.853813 2.588462 53 (A1)--V 0.883018 2.598346 54 (B2)--V 0.894212 2.638377 55 (A2)--V 0.899302 2.570666 56 (A1)--V 0.911207 2.576813 57 (B1)--V 0.930483 2.513000 58 (A2)--V 0.936227 2.365595 59 (A1)--V 0.946183 2.764968 60 (B2)--V 0.954602 2.524497 61 (B2)--V 0.963659 2.266395 62 (A1)--V 0.979060 2.581465 63 (B2)--V 0.991666 2.601335 64 (A1)--V 1.013109 2.042090 65 (B1)--V 1.093948 2.147342 66 (B2)--V 1.325989 2.348256 67 (A2)--V 1.417586 2.551529 68 (A1)--V 1.427228 2.348609 69 (A1)--V 1.460459 2.627797 70 (B2)--V 1.493903 2.425226 71 (B2)--V 1.564667 2.751137 72 (A1)--V 1.700965 2.854525 73 (B1)--V 1.796351 2.910916 74 (A1)--V 1.812348 2.873785 75 (B2)--V 1.899883 3.345660 76 (A2)--V 1.912896 3.073993 77 (A1)--V 1.941782 3.283970 78 (B2)--V 1.973419 3.297182 79 (B1)--V 1.993586 3.201575 80 (A1)--V 2.001578 3.371999 81 (B2)--V 2.009802 3.350186 82 (A2)--V 2.090733 3.330520 83 (A1)--V 2.212747 3.570699 84 (B1)--V 2.228432 3.570414 85 (B1)--V 2.282305 3.643577 86 (B2)--V 2.311158 3.668859 87 (A2)--V 2.325752 3.653574 88 (A2)--V 2.398009 3.745860 89 (A1)--V 2.426567 3.797923 90 (B1)--V 2.426691 3.772724 91 (A1)--V 2.575349 4.185790 92 (B2)--V 2.580129 4.174013 93 (A1)--V 2.736771 4.283228 94 (B2)--V 2.786980 4.343271 95 (A1)--V 4.120876 10.174390 96 (B2)--V 4.210784 10.259956 97 (A1)--V 4.317449 10.318872 98 (B2)--V 4.412297 10.323590 99 (A1)--V 4.540005 10.409822 Total kinetic energy from orbitals= 1.957121720831D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/114311/Gau-25363.EIn" output file "/scratch/webmo-13362/114311/Gau-25363.EOu" message file "/scratch/webmo-13362/114311/Gau-25363.EMs" fchk file "/scratch/webmo-13362/114311/Gau-25363.EFC" mat. el file "/scratch/webmo-13362/114311/Gau-25363.EUF" Writing Wrt12E file "/scratch/webmo-13362/114311/Gau-25363.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 n-pentane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16995 2 C 1 s Val( 2s) 1.10624 -0.17626 3 C 1 s Ryd( 3s) 0.00028 1.27884 4 C 1 s Ryd( 4s) 0.00003 4.25434 5 C 1 px Val( 2p) 1.23610 -0.07081 6 C 1 px Ryd( 3p) 0.00103 0.65655 7 C 1 py Val( 2p) 1.13372 -0.05274 8 C 1 py Ryd( 3p) 0.00137 0.63421 9 C 1 pz Val( 2p) 1.18948 -0.06192 10 C 1 pz Ryd( 3p) 0.00119 0.64143 11 C 1 dxy Ryd( 3d) 0.00009 1.82139 12 C 1 dxz Ryd( 3d) 0.00162 2.18624 13 C 1 dyz Ryd( 3d) 0.00112 2.21720 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.20640 15 C 1 dz2 Ryd( 3d) 0.00009 1.80564 16 C 2 s Cor( 1s) 2.00000 -10.17590 17 C 2 s Val( 2s) 1.04043 -0.15271 18 C 2 s Ryd( 3s) 0.00075 1.38679 19 C 2 s Ryd( 4s) 0.00004 4.33345 20 C 2 px Val( 2p) 1.23364 -0.06838 21 C 2 px Ryd( 3p) 0.00271 0.81076 22 C 2 py Val( 2p) 1.02971 -0.03191 23 C 2 py Ryd( 3p) 0.00147 0.68712 24 C 2 pz Val( 2p) 1.14075 -0.05173 25 C 2 pz Ryd( 3p) 0.00100 0.65338 26 C 2 dxy Ryd( 3d) 0.00020 1.87865 27 C 2 dxz Ryd( 3d) 0.00179 2.20464 28 C 2 dyz Ryd( 3d) 0.00077 2.27904 29 C 2 dx2y2 Ryd( 3d) 0.00119 2.24727 30 C 2 dz2 Ryd( 3d) 0.00017 1.86975 31 C 3 s Cor( 1s) 2.00000 -10.17351 32 C 3 s Val( 2s) 1.03847 -0.14873 33 C 3 s Ryd( 3s) 0.00092 1.39711 34 C 3 s Ryd( 4s) 0.00004 4.32166 35 C 3 px Val( 2p) 1.23265 -0.06894 36 C 3 px Ryd( 3p) 0.00276 0.84428 37 C 3 py Val( 2p) 1.03261 -0.03188 38 C 3 py Ryd( 3p) 0.00227 0.74717 39 C 3 pz Val( 2p) 1.14133 -0.05098 40 C 3 pz Ryd( 3p) 0.00124 0.68041 41 C 3 dxy Ryd( 3d) 0.00020 1.88570 42 C 3 dxz Ryd( 3d) 0.00182 2.20368 43 C 3 dyz Ryd( 3d) 0.00079 2.28120 44 C 3 dx2y2 Ryd( 3d) 0.00117 2.25830 45 C 3 dz2 Ryd( 3d) 0.00017 1.87287 46 C 4 s Cor( 1s) 2.00000 -10.17590 47 C 4 s Val( 2s) 1.04043 -0.15271 48 C 4 s Ryd( 3s) 0.00075 1.38679 49 C 4 s Ryd( 4s) 0.00004 4.33345 50 C 4 px Val( 2p) 1.23364 -0.06838 51 C 4 px Ryd( 3p) 0.00271 0.81076 52 C 4 py Val( 2p) 1.02971 -0.03191 53 C 4 py Ryd( 3p) 0.00147 0.68712 54 C 4 pz Val( 2p) 1.14075 -0.05173 55 C 4 pz Ryd( 3p) 0.00100 0.65338 56 C 4 dxy Ryd( 3d) 0.00020 1.87865 57 C 4 dxz Ryd( 3d) 0.00179 2.20464 58 C 4 dyz Ryd( 3d) 0.00077 2.27904 59 C 4 dx2y2 Ryd( 3d) 0.00119 2.24727 60 C 4 dz2 Ryd( 3d) 0.00017 1.86975 61 C 5 s Cor( 1s) 2.00000 -10.16995 62 C 5 s Val( 2s) 1.10624 -0.17626 63 C 5 s Ryd( 3s) 0.00028 1.27884 64 C 5 s Ryd( 4s) 0.00003 4.25434 65 C 5 px Val( 2p) 1.23610 -0.07081 66 C 5 px Ryd( 3p) 0.00103 0.65655 67 C 5 py Val( 2p) 1.13372 -0.05274 68 C 5 py Ryd( 3p) 0.00137 0.63421 69 C 5 pz Val( 2p) 1.18948 -0.06192 70 C 5 pz Ryd( 3p) 0.00119 0.64143 71 C 5 dxy Ryd( 3d) 0.00009 1.82139 72 C 5 dxz Ryd( 3d) 0.00162 2.18624 73 C 5 dyz Ryd( 3d) 0.00112 2.21720 74 C 5 dx2y2 Ryd( 3d) 0.00132 2.20640 75 C 5 dz2 Ryd( 3d) 0.00009 1.80564 76 H 6 s Val( 1s) 0.76717 0.10845 77 H 6 s Ryd( 2s) 0.00080 0.66226 78 H 7 s Val( 1s) 0.77468 0.10383 79 H 7 s Ryd( 2s) 0.00106 0.67527 80 H 8 s Val( 1s) 0.77468 0.10383 81 H 8 s Ryd( 2s) 0.00106 0.67527 82 H 9 s Val( 1s) 0.77225 0.10682 83 H 9 s Ryd( 2s) 0.00164 0.68184 84 H 10 s Val( 1s) 0.77225 0.10682 85 H 10 s Ryd( 2s) 0.00164 0.68184 86 H 11 s Val( 1s) 0.77449 0.10414 87 H 11 s Ryd( 2s) 0.00178 0.69068 88 H 12 s Val( 1s) 0.77449 0.10414 89 H 12 s Ryd( 2s) 0.00178 0.69068 90 H 13 s Val( 1s) 0.77225 0.10682 91 H 13 s Ryd( 2s) 0.00164 0.68184 92 H 14 s Val( 1s) 0.77225 0.10682 93 H 14 s Ryd( 2s) 0.00164 0.68184 94 H 15 s Val( 1s) 0.76717 0.10845 95 H 15 s Ryd( 2s) 0.00080 0.66226 96 H 16 s Val( 1s) 0.77468 0.10383 97 H 16 s Ryd( 2s) 0.00106 0.67527 98 H 17 s Val( 1s) 0.77468 0.10383 99 H 17 s Ryd( 2s) 0.00106 0.67527 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67368 2.00000 4.66554 0.00815 6.67368 C 2 -0.45461 2.00000 4.44453 0.01009 6.45461 C 3 -0.45644 2.00000 4.44506 0.01138 6.45644 C 4 -0.45461 2.00000 4.44453 0.01009 6.45461 C 5 -0.67368 2.00000 4.66554 0.00815 6.67368 H 6 0.23204 0.00000 0.76717 0.00080 0.76796 H 7 0.22426 0.00000 0.77468 0.00106 0.77574 H 8 0.22426 0.00000 0.77468 0.00106 0.77574 H 9 0.22611 0.00000 0.77225 0.00164 0.77389 H 10 0.22611 0.00000 0.77225 0.00164 0.77389 H 11 0.22373 0.00000 0.77449 0.00178 0.77627 H 12 0.22373 0.00000 0.77449 0.00178 0.77627 H 13 0.22611 0.00000 0.77225 0.00164 0.77389 H 14 0.22611 0.00000 0.77225 0.00164 0.77389 H 15 0.23204 0.00000 0.76717 0.00080 0.76796 H 16 0.22426 0.00000 0.77468 0.00106 0.77574 H 17 0.22426 0.00000 0.77468 0.00106 0.77574 ==================================================================== * Total * 0.00000 9.99999 31.93619 0.06382 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.93619 ( 99.8006% of 32) Natural Minimal Basis 41.93618 ( 99.8480% of 42) Natural Rydberg Basis 0.06382 ( 0.1520% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 5 [core]2s( 1.11)2p( 3.56) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) 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 41.78796 0.21204 5 16 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.78798 ( 99.337% of 32) ================== ============================= Total Lewis 41.78796 ( 99.495% of 42) ----------------------------------------------------- Valence non-Lewis 0.16965 ( 0.404% of 42) Rydberg non-Lewis 0.04238 ( 0.101% of 42) ================== ============================= Total non-Lewis 0.21204 ( 0.505% 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99067) BD ( 1) C 1- C 2 ( 49.71%) 0.7051* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 -0.7012 0.0004 -0.4681 -0.0121 0.0000 0.0000 0.0180 -0.0137 -0.0010 ( 50.29%) 0.7091* C 2 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5221 -0.0139 -0.0013 0.0000 0.0000 0.7070 0.0138 0.4760 -0.0066 0.0000 0.0000 0.0180 -0.0130 0.0000 7. (1.99064) BD ( 1) C 1- H 15 ( 61.61%) 0.7849* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 0.0000 0.0000 0.7109 0.0021 -0.5046 0.0124 0.0000 0.0000 -0.0242 -0.0170 0.0005 ( 38.39%) 0.6196* H 15 s(100.00%) 1.0000 0.0004 8. (1.99123) BD ( 1) C 1- H 16 ( 61.34%) 0.7832* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 -0.7067 0.0044 0.0298 0.0141 0.5123 0.0028 -0.0009 -0.0246 0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 16 s(100.00%) 1.0000 0.0013 9. (1.99123) BD ( 1) C 1- H 17 ( 61.34%) 0.7832* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 0.7067 -0.0044 0.0298 0.0141 0.5123 0.0028 0.0009 0.0246 0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 17 s(100.00%) 1.0000 0.0013 10. (1.98527) BD ( 1) C 2- C 3 ( 49.87%) 0.7062* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0084 -0.0016 0.0000 0.0000 -0.7066 -0.0040 0.4728 0.0015 0.0000 0.0000 -0.0178 -0.0132 -0.0004 ( 50.13%) 0.7080* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5263 -0.0109 -0.0019 0.0000 0.0000 0.7069 0.0041 -0.4720 0.0002 0.0000 0.0000 -0.0180 -0.0131 -0.0005 11. (1.98167) BD ( 1) C 2- H 13 ( 61.48%) 0.7841* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.7065 0.0132 0.0025 0.0050 -0.5237 -0.0048 0.0001 0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 13 s(100.00%) 1.0000 0.0027 12. (1.98167) BD ( 1) C 2- H 14 ( 61.48%) 0.7841* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.7065 -0.0132 0.0025 0.0050 -0.5237 -0.0048 -0.0001 -0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 14 s(100.00%) 1.0000 0.0027 13. (1.98527) BD ( 1) C 3- C 4 ( 50.13%) 0.7080* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5263 -0.0109 -0.0019 0.0000 0.0000 -0.7069 -0.0041 -0.4720 0.0002 0.0000 0.0000 0.0180 -0.0131 -0.0005 ( 49.87%) 0.7062* C 4 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0084 -0.0016 0.0000 0.0000 0.7066 0.0040 0.4728 0.0015 0.0000 0.0000 0.0178 -0.0132 -0.0004 14. (1.98161) BD ( 1) C 3- H 11 ( 61.40%) 0.7836* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4723 0.0091 0.0017 0.7066 -0.0116 0.0000 0.0000 0.5259 0.0057 0.0000 0.0252 0.0000 0.0166 0.0007 ( 38.60%) 0.6213* H 11 s(100.00%) 1.0000 0.0031 15. (1.98161) BD ( 1) C 3- H 12 ( 61.40%) 0.7836* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 0.4723 0.0091 0.0017 -0.7066 0.0116 0.0000 0.0000 0.5259 0.0057 0.0000 -0.0252 0.0000 0.0166 0.0007 ( 38.60%) 0.6213* H 12 s(100.00%) 1.0000 0.0031 16. (1.99067) BD ( 1) C 4- C 5 ( 50.29%) 0.7091* C 4 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5221 -0.0139 -0.0013 0.0000 0.0000 -0.7070 -0.0138 0.4760 -0.0066 0.0000 0.0000 -0.0180 -0.0130 0.0000 ( 49.71%) 0.7051* C 5 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 0.7012 -0.0004 -0.4681 -0.0121 0.0000 0.0000 -0.0180 -0.0137 -0.0010 17. (1.98167) BD ( 1) C 4- H 9 ( 61.48%) 0.7841* C 4 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.7065 0.0132 -0.0025 -0.0050 -0.5237 -0.0048 -0.0001 0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 9 s(100.00%) 1.0000 0.0027 18. (1.98167) BD ( 1) C 4- H 10 ( 61.48%) 0.7841* C 4 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.7065 -0.0132 -0.0025 -0.0050 -0.5237 -0.0048 0.0001 -0.0250 0.0000 0.0167 0.0006 ( 38.52%) 0.6206* H 10 s(100.00%) 1.0000 0.0027 19. (1.99064) BD ( 1) C 5- H 6 ( 61.61%) 0.7849* C 5 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 0.0000 0.0000 -0.7109 -0.0021 -0.5046 0.0124 0.0000 0.0000 0.0242 -0.0170 0.0005 ( 38.39%) 0.6196* H 6 s(100.00%) 1.0000 0.0004 20. (1.99123) BD ( 1) C 5- H 7 ( 61.34%) 0.7832* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 0.7067 -0.0044 -0.0298 -0.0141 0.5123 0.0028 -0.0009 0.0246 -0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 7 s(100.00%) 1.0000 0.0013 21. (1.99123) BD ( 1) C 5- H 8 ( 61.34%) 0.7832* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 -0.7067 0.0044 -0.0298 -0.0141 0.5123 0.0028 0.0009 -0.0246 -0.0010 0.0168 0.0003 ( 38.66%) 0.6218* H 8 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 22. (0.00606) BD*( 1) C 1- C 2 ( 50.29%) 0.7091* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0100 -0.0029 0.0000 0.0000 -0.7012 0.0004 -0.4681 -0.0121 0.0000 0.0000 0.0180 -0.0137 -0.0010 ( 49.71%) -0.7051* C 2 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 0.5221 -0.0139 -0.0013 0.0000 0.0000 0.7070 0.0138 0.4760 -0.0066 0.0000 0.0000 0.0180 -0.0130 0.0000 23. (0.00495) BD*( 1) C 1- H 15 ( 38.39%) 0.6196* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 0.0000 0.0000 -0.7109 -0.0021 0.5046 -0.0124 0.0000 0.0000 0.0242 0.0170 -0.0005 ( 61.61%) -0.7849* H 15 s(100.00%) -1.0000 -0.0004 24. (0.00799) BD*( 1) C 1- H 16 ( 38.66%) 0.6218* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 0.7067 -0.0044 -0.0298 -0.0141 -0.5123 -0.0028 0.0009 0.0246 -0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 16 s(100.00%) -1.0000 -0.0013 25. (0.00799) BD*( 1) C 1- H 17 ( 38.66%) 0.6218* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 -0.7067 0.0044 -0.0298 -0.0141 -0.5123 -0.0028 -0.0009 -0.0246 -0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 17 s(100.00%) -1.0000 -0.0013 26. (0.01322) BD*( 1) C 2- C 3 ( 50.13%) 0.7080* C 2 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 -0.0084 -0.0016 0.0000 0.0000 -0.7066 -0.0040 0.4728 0.0015 0.0000 0.0000 -0.0178 -0.0132 -0.0004 ( 49.87%) -0.7062* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 0.5263 -0.0109 -0.0019 0.0000 0.0000 0.7069 0.0041 -0.4720 0.0002 0.0000 0.0000 -0.0180 -0.0131 -0.0005 27. (0.01454) BD*( 1) C 2- H 13 ( 38.52%) 0.6206* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.7065 -0.0132 -0.0025 -0.0050 0.5237 0.0048 -0.0001 -0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 13 s(100.00%) -1.0000 -0.0027 28. (0.01454) BD*( 1) C 2- H 14 ( 38.52%) 0.6206* C 2 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.7065 0.0132 -0.0025 -0.0050 0.5237 0.0048 0.0001 0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 14 s(100.00%) -1.0000 -0.0027 29. (0.01322) BD*( 1) C 3- C 4 ( 49.87%) 0.7062* C 3 s( 27.71%)p 2.61( 72.24%)d 0.00( 0.05%) 0.0000 -0.5263 0.0109 0.0019 0.0000 0.0000 0.7069 0.0041 0.4720 -0.0002 0.0000 0.0000 -0.0180 0.0131 0.0005 ( 50.13%) -0.7080* C 4 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 -0.5260 0.0084 0.0016 0.0000 0.0000 -0.7066 -0.0040 -0.4728 -0.0015 0.0000 0.0000 -0.0178 0.0132 0.0004 30. (0.01555) BD*( 1) C 3- H 11 ( 38.60%) 0.6213* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4723 -0.0091 -0.0017 -0.7066 0.0116 0.0000 0.0000 -0.5259 -0.0057 0.0000 -0.0252 0.0000 -0.0166 -0.0007 ( 61.40%) -0.7836* H 11 s(100.00%) -1.0000 -0.0031 31. (0.01555) BD*( 1) C 3- H 12 ( 38.60%) 0.6213* C 3 s( 22.31%)p 3.48( 77.60%)d 0.00( 0.09%) 0.0000 -0.4723 -0.0091 -0.0017 0.7066 -0.0116 0.0000 0.0000 -0.5259 -0.0057 0.0000 0.0252 0.0000 -0.0166 -0.0007 ( 61.40%) -0.7836* H 12 s(100.00%) -1.0000 -0.0031 32. (0.00606) BD*( 1) C 4- C 5 ( 49.71%) 0.7051* C 4 s( 27.28%)p 2.66( 72.67%)d 0.00( 0.05%) 0.0000 -0.5221 0.0139 0.0013 0.0000 0.0000 0.7070 0.0138 -0.4760 0.0066 0.0000 0.0000 0.0180 0.0130 0.0000 ( 50.29%) -0.7091* C 5 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0100 0.0029 0.0000 0.0000 -0.7012 0.0004 0.4681 0.0121 0.0000 0.0000 0.0180 0.0137 0.0010 33. (0.01454) BD*( 1) C 4- H 9 ( 38.52%) 0.6206* C 4 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.7065 -0.0132 0.0025 0.0050 0.5237 0.0048 0.0001 -0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 9 s(100.00%) -1.0000 -0.0027 34. (0.01454) BD*( 1) C 4- H 10 ( 38.52%) 0.6206* C 4 s( 22.54%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.7065 0.0132 0.0025 0.0050 0.5237 0.0048 -0.0001 0.0250 0.0000 -0.0167 -0.0006 ( 61.48%) -0.7841* H 10 s(100.00%) -1.0000 -0.0027 35. (0.00495) BD*( 1) C 5- H 6 ( 38.39%) 0.6196* C 5 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 0.0000 0.0000 0.7109 0.0021 0.5046 -0.0124 0.0000 0.0000 -0.0242 0.0170 -0.0005 ( 61.61%) -0.7849* H 6 s(100.00%) -1.0000 -0.0004 36. (0.00799) BD*( 1) C 5- H 7 ( 38.66%) 0.6218* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 -0.7067 0.0044 0.0298 0.0141 -0.5123 -0.0028 0.0009 -0.0246 0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 7 s(100.00%) -1.0000 -0.0013 37. (0.00799) BD*( 1) C 5- H 8 ( 38.66%) 0.6218* C 5 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 0.7067 -0.0044 0.0298 0.0141 -0.5123 -0.0028 -0.0009 0.0246 0.0010 -0.0168 -0.0003 ( 61.34%) -0.7832* H 8 s(100.00%) -1.0000 -0.0013 38. (0.00198) RY ( 1) C 1 s( 1.89%)p45.34( 85.90%)d 6.44( 12.21%) 0.0000 -0.0083 0.1368 -0.0124 0.0000 0.0000 0.0142 0.6673 -0.0166 -0.6429 0.0000 0.0000 0.1766 0.2211 0.2050 39. (0.00127) RY ( 2) C 1 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 0.0000 0.0000 0.0000 0.0000 0.0191 0.8901 0.0000 0.0000 0.0000 0.0000 -0.2523 -0.3792 0.0000 0.0000 0.0000 40. (0.00014) RY ( 3) C 1 s( 78.71%)p 0.08( 6.48%)d 0.19( 14.81%) 0.0000 0.0044 0.8254 -0.3252 0.0000 0.0000 -0.0006 -0.1865 0.0062 -0.1731 0.0000 0.0000 0.0599 -0.2976 -0.2366 41. (0.00008) RY ( 4) C 1 s( 10.50%)p 8.39( 88.07%)d 0.14( 1.43%) 42. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 6.07%)d15.48( 93.93%) 43. (0.00000) RY ( 6) C 1 s( 13.90%)p 0.74( 10.33%)d 5.45( 75.77%) 44. (0.00000) RY ( 7) C 1 s( 65.42%)p 0.08( 5.30%)d 0.45( 29.29%) 45. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 46. (0.00000) RY ( 9) C 1 s( 1.73%)p 2.23( 3.87%)d54.43( 94.40%) 47. (0.00000) RY (10) C 1 s( 27.86%)p 0.01( 0.24%)d 2.58( 71.91%) 48. (0.00279) RY ( 1) C 2 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0301 0.9327 0.0000 0.0000 0.0000 0.0000 0.0008 0.3594 0.0000 0.0000 0.0000 49. (0.00187) RY ( 2) C 2 s( 9.86%)p 8.00( 78.88%)d 1.14( 11.27%) 0.0000 -0.0018 0.3102 -0.0482 0.0000 0.0000 -0.0001 0.6456 0.0119 0.6097 0.0000 0.0000 -0.1365 0.2203 0.2133 50. (0.00082) RY ( 3) C 2 s( 5.57%)p12.82( 71.43%)d 4.13( 23.00%) 0.0000 0.0102 0.2338 -0.0307 0.0000 0.0000 0.0054 -0.6965 0.0121 0.4785 0.0000 0.0000 0.2723 0.2919 0.2657 51. (0.00020) RY ( 4) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0098 0.0000 0.0000 0.0000 0.0000 0.9997 0.0231 0.0000 0.0000 0.0000 52. (0.00014) RY ( 5) C 2 s( 39.66%)p 0.13( 5.11%)d 1.39( 55.23%) 0.0000 0.0049 0.4606 -0.4295 0.0000 0.0000 0.0039 -0.0940 -0.0109 0.2052 0.0000 0.0000 0.0226 -0.6099 -0.4240 53. (0.00005) RY ( 6) C 2 s( 11.95%)p 1.69( 20.19%)d 5.68( 67.85%) 54. (0.00003) RY ( 7) C 2 s( 56.51%)p 0.31( 17.69%)d 0.46( 25.80%) 55. (0.00000) RY ( 8) C 2 s( 42.88%)p 0.15( 6.62%)d 1.18( 50.50%) 56. (0.00000) RY ( 9) C 2 s( 33.54%)p 0.01( 0.27%)d 1.97( 66.20%) 57. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 58. (0.00295) RY ( 1) C 3 s( 0.00%)p 1.00( 87.41%)d 0.14( 12.59%) 0.0000 0.0000 0.0000 0.0000 0.0280 0.9345 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3548 0.0000 0.0000 0.0000 59. (0.00236) RY ( 2) C 3 s( 0.00%)p 1.00( 94.49%)d 0.06( 5.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9721 0.0000 0.0000 0.0000 0.0000 0.2347 0.0000 0.0000 60. (0.00185) RY ( 3) C 3 s( 24.84%)p 2.46( 61.03%)d 0.57( 14.13%) 0.0000 0.0052 0.4956 -0.0530 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.7811 0.0000 0.0000 0.0000 0.2706 0.2608 61. (0.00020) RY ( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 62. (0.00018) RY ( 5) C 3 s( 34.35%)p 0.01( 0.40%)d 1.90( 65.25%) 0.0000 0.0029 0.4747 -0.3437 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0624 0.0000 0.0000 0.0000 -0.6344 -0.5001 63. (0.00003) RY ( 6) C 3 s( 56.53%)p 0.60( 34.14%)d 0.17( 9.33%) 64. (0.00001) RY ( 7) C 3 s( 0.00%)p 1.00( 5.57%)d16.94( 94.43%) 65. (0.00001) RY ( 8) C 3 s( 50.72%)p 0.08( 4.15%)d 0.89( 45.13%) 66. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 12.72%)d 6.86( 87.28%) 67. (0.00000) RY (10) C 3 s( 33.53%)p 0.01( 0.40%)d 1.97( 66.07%) 68. (0.00279) RY ( 1) C 4 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0301 0.9327 0.0000 0.0000 0.0000 0.0000 -0.0008 0.3594 0.0000 0.0000 0.0000 69. (0.00187) RY ( 2) C 4 s( 9.86%)p 8.00( 78.88%)d 1.14( 11.27%) 0.0000 -0.0018 0.3102 -0.0482 0.0000 0.0000 0.0001 -0.6456 0.0119 0.6097 0.0000 0.0000 0.1365 0.2203 0.2133 70. (0.00082) RY ( 3) C 4 s( 5.57%)p12.82( 71.43%)d 4.13( 23.00%) 0.0000 0.0102 0.2338 -0.0307 0.0000 0.0000 -0.0054 0.6965 0.0121 0.4785 0.0000 0.0000 -0.2723 0.2919 0.2657 71. (0.00020) RY ( 4) C 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0098 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0231 0.0000 0.0000 0.0000 72. (0.00014) RY ( 5) C 4 s( 39.66%)p 0.13( 5.11%)d 1.39( 55.23%) 0.0000 0.0049 0.4606 -0.4295 0.0000 0.0000 -0.0039 0.0940 -0.0109 0.2052 0.0000 0.0000 -0.0226 -0.6099 -0.4240 73. (0.00005) RY ( 6) C 4 s( 11.95%)p 1.69( 20.19%)d 5.68( 67.85%) 74. (0.00003) RY ( 7) C 4 s( 56.51%)p 0.31( 17.69%)d 0.46( 25.80%) 75. (0.00000) RY ( 8) C 4 s( 42.88%)p 0.15( 6.62%)d 1.18( 50.50%) 76. (0.00000) RY ( 9) C 4 s( 33.54%)p 0.01( 0.27%)d 1.97( 66.20%) 77. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 78. (0.00198) RY ( 1) C 5 s( 1.89%)p45.34( 85.90%)d 6.44( 12.21%) 0.0000 -0.0083 0.1368 -0.0124 0.0000 0.0000 -0.0142 -0.6673 -0.0166 -0.6429 0.0000 0.0000 -0.1766 0.2211 0.2050 79. (0.00127) RY ( 2) C 5 s( 0.00%)p 1.00( 79.26%)d 0.26( 20.74%) 0.0000 0.0000 0.0000 0.0000 0.0191 0.8901 0.0000 0.0000 0.0000 0.0000 0.2523 -0.3792 0.0000 0.0000 0.0000 80. (0.00014) RY ( 3) C 5 s( 78.71%)p 0.08( 6.48%)d 0.19( 14.81%) 0.0000 0.0044 0.8254 -0.3252 0.0000 0.0000 0.0006 0.1865 0.0062 -0.1731 0.0000 0.0000 -0.0599 -0.2976 -0.2366 81. (0.00008) RY ( 4) C 5 s( 10.50%)p 8.39( 88.07%)d 0.14( 1.43%) 82. (0.00001) RY ( 5) C 5 s( 0.00%)p 1.00( 6.07%)d15.48( 93.93%) 83. (0.00000) RY ( 6) C 5 s( 13.90%)p 0.74( 10.33%)d 5.45( 75.77%) 84. (0.00000) RY ( 7) C 5 s( 65.42%)p 0.08( 5.30%)d 0.45( 29.29%) 85. (0.00000) RY ( 8) C 5 s( 0.00%)p 1.00( 14.79%)d 5.76( 85.21%) 86. (0.00000) RY ( 9) C 5 s( 1.73%)p 2.23( 3.87%)d54.43( 94.40%) 87. (0.00000) RY (10) C 5 s( 27.86%)p 0.01( 0.24%)d 2.58( 71.91%) 88. (0.00080) RY ( 1) H 6 s(100.00%) -0.0004 1.0000 89. (0.00107) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 90. (0.00107) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 91. (0.00164) RY ( 1) H 9 s(100.00%) -0.0027 1.0000 92. (0.00164) RY ( 1) H 10 s(100.00%) -0.0027 1.0000 93. (0.00179) RY ( 1) H 11 s(100.00%) -0.0031 1.0000 94. (0.00179) RY ( 1) H 12 s(100.00%) -0.0031 1.0000 95. (0.00164) RY ( 1) H 13 s(100.00%) -0.0027 1.0000 96. (0.00164) RY ( 1) H 14 s(100.00%) -0.0027 1.0000 97. (0.00080) RY ( 1) H 15 s(100.00%) -0.0004 1.0000 98. (0.00107) RY ( 1) H 16 s(100.00%) -0.0013 1.0000 99. (0.00107) RY ( 1) H 17 s(100.00%) -0.0013 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- C 4 1.91 0.91 0.037 6. BD ( 1) C 1- C 2 59. RY ( 2) C 3 0.59 1.37 0.025 6. BD ( 1) C 1- C 2 60. RY ( 3) C 3 0.65 1.59 0.029 7. BD ( 1) C 1- H 15 26. BD*( 1) C 2- C 3 2.86 0.86 0.044 7. BD ( 1) C 1- H 15 50. RY ( 3) C 2 0.56 1.50 0.026 8. BD ( 1) C 1- H 16 28. BD*( 1) C 2- H 14 2.45 0.91 0.042 8. BD ( 1) C 1- H 16 48. RY ( 1) C 2 0.56 1.54 0.026 9. BD ( 1) C 1- H 17 27. BD*( 1) C 2- H 13 2.45 0.91 0.042 9. BD ( 1) C 1- H 17 48. RY ( 1) C 2 0.56 1.54 0.026 10. BD ( 1) C 2- C 3 23. BD*( 1) C 1- H 15 1.37 0.96 0.032 10. BD ( 1) C 2- C 3 32. BD*( 1) C 4- C 5 1.79 0.90 0.036 10. BD ( 1) C 2- C 3 38. RY ( 1) C 1 1.08 1.43 0.035 10. BD ( 1) C 2- C 3 69. RY ( 2) C 4 1.11 1.48 0.036 11. BD ( 1) C 2- H 13 25. BD*( 1) C 1- H 17 2.64 0.91 0.044 11. BD ( 1) C 2- H 13 30. BD*( 1) C 3- H 11 2.62 0.90 0.043 11. BD ( 1) C 2- H 13 39. RY ( 2) C 1 0.55 1.44 0.025 11. BD ( 1) C 2- H 13 58. RY ( 1) C 3 0.62 1.55 0.028 12. BD ( 1) C 2- H 14 24. BD*( 1) C 1- H 16 2.64 0.91 0.044 12. BD ( 1) C 2- H 14 31. BD*( 1) C 3- H 12 2.62 0.90 0.043 12. BD ( 1) C 2- H 14 39. RY ( 2) C 1 0.55 1.44 0.025 12. BD ( 1) C 2- H 14 58. RY ( 1) C 3 0.62 1.55 0.028 13. BD ( 1) C 3- C 4 22. BD*( 1) C 1- C 2 1.79 0.90 0.036 13. BD ( 1) C 3- C 4 35. BD*( 1) C 5- H 6 1.37 0.96 0.032 13. BD ( 1) C 3- C 4 49. RY ( 2) C 2 1.11 1.48 0.036 13. BD ( 1) C 3- C 4 78. RY ( 1) C 5 1.08 1.43 0.035 14. BD ( 1) C 3- H 11 27. BD*( 1) C 2- H 13 2.56 0.91 0.043 14. BD ( 1) C 3- H 11 33. BD*( 1) C 4- H 9 2.56 0.91 0.043 14. BD ( 1) C 3- H 11 48. RY ( 1) C 2 0.62 1.53 0.027 14. BD ( 1) C 3- H 11 68. RY ( 1) C 4 0.62 1.53 0.027 15. BD ( 1) C 3- H 12 28. BD*( 1) C 2- H 14 2.56 0.91 0.043 15. BD ( 1) C 3- H 12 34. BD*( 1) C 4- H 10 2.56 0.91 0.043 15. BD ( 1) C 3- H 12 48. RY ( 1) C 2 0.62 1.53 0.027 15. BD ( 1) C 3- H 12 68. RY ( 1) C 4 0.62 1.53 0.027 16. BD ( 1) C 4- C 5 26. BD*( 1) C 2- C 3 1.91 0.91 0.037 16. BD ( 1) C 4- C 5 59. RY ( 2) C 3 0.59 1.37 0.025 16. BD ( 1) C 4- C 5 60. RY ( 3) C 3 0.65 1.59 0.029 17. BD ( 1) C 4- H 9 30. BD*( 1) C 3- H 11 2.62 0.90 0.043 17. BD ( 1) C 4- H 9 36. BD*( 1) C 5- H 7 2.64 0.91 0.044 17. BD ( 1) C 4- H 9 58. RY ( 1) C 3 0.62 1.55 0.028 17. BD ( 1) C 4- H 9 79. RY ( 2) C 5 0.55 1.44 0.025 18. BD ( 1) C 4- H 10 31. BD*( 1) C 3- H 12 2.62 0.90 0.043 18. BD ( 1) C 4- H 10 37. BD*( 1) C 5- H 8 2.64 0.91 0.044 18. BD ( 1) C 4- H 10 58. RY ( 1) C 3 0.62 1.55 0.028 18. BD ( 1) C 4- H 10 79. RY ( 2) C 5 0.55 1.44 0.025 19. BD ( 1) C 5- H 6 29. BD*( 1) C 3- C 4 2.86 0.86 0.044 19. BD ( 1) C 5- H 6 70. RY ( 3) C 4 0.56 1.50 0.026 20. BD ( 1) C 5- H 7 33. BD*( 1) C 4- H 9 2.45 0.91 0.042 20. BD ( 1) C 5- H 7 68. RY ( 1) C 4 0.56 1.54 0.026 21. BD ( 1) C 5- H 8 34. BD*( 1) C 4- H 10 2.45 0.91 0.042 21. BD ( 1) C 5- H 8 68. RY ( 1) C 4 0.56 1.54 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C5H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16995 2. CR ( 1) C 2 2.00000 -10.17590 3. CR ( 1) C 3 2.00000 -10.17351 4. CR ( 1) C 4 2.00000 -10.17590 5. CR ( 1) C 5 2.00000 -10.16995 6. BD ( 1) C 1- C 2 1.99067 -0.50070 29(v),60(v),59(v) 7. BD ( 1) C 1- H 15 1.99064 -0.45453 26(v),50(v) 8. BD ( 1) C 1- H 16 1.99123 -0.45405 28(v),48(v) 9. BD ( 1) C 1- H 17 1.99123 -0.45405 27(v),48(v) 10. BD ( 1) C 2- C 3 1.98527 -0.49662 32(v),23(v),69(v),38(v) 11. BD ( 1) C 2- H 13 1.98167 -0.44695 25(v),30(v),58(v),39(v) 12. BD ( 1) C 2- H 14 1.98167 -0.44695 24(v),31(v),58(v),39(v) 13. BD ( 1) C 3- C 4 1.98527 -0.49662 22(v),35(v),49(v),78(v) 14. BD ( 1) C 3- H 11 1.98161 -0.44579 27(v),33(v),48(v),68(v) 15. BD ( 1) C 3- H 12 1.98161 -0.44579 28(v),34(v),48(v),68(v) 16. BD ( 1) C 4- C 5 1.99067 -0.50070 26(v),60(v),59(v) 17. BD ( 1) C 4- H 9 1.98167 -0.44695 36(v),30(v),58(v),79(v) 18. BD ( 1) C 4- H 10 1.98167 -0.44695 37(v),31(v),58(v),79(v) 19. BD ( 1) C 5- H 6 1.99064 -0.45453 29(v),70(v) 20. BD ( 1) C 5- H 7 1.99123 -0.45405 33(v),68(v) 21. BD ( 1) C 5- H 8 1.99123 -0.45405 34(v),68(v) ------ non-Lewis ---------------------------------- 22. BD*( 1) C 1- C 2 0.00606 0.40250 23. BD*( 1) C 1- H 15 0.00495 0.46460 24. BD*( 1) C 1- H 16 0.00799 0.45939 25. BD*( 1) C 1- H 17 0.00799 0.45939 26. BD*( 1) C 2- C 3 0.01322 0.40591 27. BD*( 1) C 2- H 13 0.01454 0.45947 28. BD*( 1) C 2- H 14 0.01454 0.45947 29. BD*( 1) C 3- C 4 0.01322 0.40591 30. BD*( 1) C 3- H 11 0.01555 0.45536 31. BD*( 1) C 3- H 12 0.01555 0.45536 32. BD*( 1) C 4- C 5 0.00606 0.40250 33. BD*( 1) C 4- H 9 0.01454 0.45947 34. BD*( 1) C 4- H 10 0.01454 0.45947 35. BD*( 1) C 5- H 6 0.00495 0.46460 36. BD*( 1) C 5- H 7 0.00799 0.45939 37. BD*( 1) C 5- H 8 0.00799 0.45939 38. RY ( 1) C 1 0.00198 0.93822 39. RY ( 2) C 1 0.00127 0.99662 40. RY ( 3) C 1 0.00014 1.74184 41. RY ( 4) C 1 0.00008 0.68181 42. RY ( 5) C 1 0.00001 1.78898 43. RY ( 6) C 1 0.00000 1.77204 44. RY ( 7) C 1 0.00000 3.22479 45. RY ( 8) C 1 0.00000 1.87357 46. RY ( 9) C 1 0.00000 2.12098 47. RY (10) C 1 0.00000 2.54640 48. RY ( 1) C 2 0.00279 1.08152 49. RY ( 2) C 2 0.00187 0.98476 50. RY ( 3) C 2 0.00082 1.05022 51. RY ( 4) C 2 0.00020 1.87820 52. RY ( 5) C 2 0.00014 2.39552 53. RY ( 6) C 2 0.00005 1.82698 54. RY ( 7) C 2 0.00003 1.53204 55. RY ( 8) C 2 0.00000 2.90256 56. RY ( 9) C 2 0.00000 2.75203 57. RY (10) C 2 0.00000 1.92976 58. RY ( 1) C 3 0.00295 1.10769 59. RY ( 2) C 3 0.00236 0.87276 60. RY ( 3) C 3 0.00185 1.08821 61. RY ( 4) C 3 0.00020 1.88570 62. RY ( 5) C 3 0.00018 2.34655 63. RY ( 6) C 3 0.00003 1.20407 64. RY ( 7) C 3 0.00001 2.15111 65. RY ( 8) C 3 0.00001 3.10136 66. RY ( 9) C 3 0.00000 1.93564 67. RY (10) C 3 0.00000 2.78272 68. RY ( 1) C 4 0.00279 1.08152 69. RY ( 2) C 4 0.00187 0.98476 70. RY ( 3) C 4 0.00082 1.05022 71. RY ( 4) C 4 0.00020 1.87820 72. RY ( 5) C 4 0.00014 2.39552 73. RY ( 6) C 4 0.00005 1.82698 74. RY ( 7) C 4 0.00003 1.53204 75. RY ( 8) C 4 0.00000 2.90256 76. RY ( 9) C 4 0.00000 2.75203 77. RY (10) C 4 0.00000 1.92976 78. RY ( 1) C 5 0.00198 0.93822 79. RY ( 2) C 5 0.00127 0.99662 80. RY ( 3) C 5 0.00014 1.74184 81. RY ( 4) C 5 0.00008 0.68181 82. RY ( 5) C 5 0.00001 1.78898 83. RY ( 6) C 5 0.00000 1.77204 84. RY ( 7) C 5 0.00000 3.22479 85. RY ( 8) C 5 0.00000 1.87357 86. RY ( 9) C 5 0.00000 2.12098 87. RY (10) C 5 0.00000 2.54640 88. RY ( 1) H 6 0.00080 0.66205 89. RY ( 1) H 7 0.00107 0.67450 90. RY ( 1) H 8 0.00107 0.67450 91. RY ( 1) H 9 0.00164 0.68023 92. RY ( 1) H 10 0.00164 0.68023 93. RY ( 1) H 11 0.00179 0.68885 94. RY ( 1) H 12 0.00179 0.68885 95. RY ( 1) H 13 0.00164 0.68023 96. RY ( 1) H 14 0.00164 0.68023 97. RY ( 1) H 15 0.00080 0.66205 98. RY ( 1) H 16 0.00107 0.67450 99. RY ( 1) H 17 0.00107 0.67450 ------------------------------- Total Lewis 41.78796 ( 99.4951%) Valence non-Lewis 0.16965 ( 0.4039%) Rydberg non-Lewis 0.04238 ( 0.1009%) ------------------------------- 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 13 S 2 14 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2446920 words of 99958169 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.21204, f(w)=0.83980 converged after 16 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.21204 0.00728 0.83980 0.89355 0.89355 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 0 0 0 0 0 0 1 1 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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* 90.50 2 0.45 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 17 3 0.45 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 16 4 0.45 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 7 5 0.45 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 8 6 0.43 C 2- C 3, ( C 2- H 13), ( C 3- H 11), H 13 7 0.43 C 3- C 4, ( C 3- H 11), ( C 4- H 9), H 9 8 0.43 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 14 9 0.43 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 10 10 0.41 C 2- C 3, ( C 2- H 13), ( C 3- H 11), H 11 11 0.41 C 2- C 3, ( C 2- H 14), ( C 3- H 12), H 12 12 0.41 C 3- C 4, ( C 3- H 11), ( C 4- H 9), H 11 13 0.41 C 3- C 4, ( C 3- H 12), ( C 4- H 10), H 12 14 0.38 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 15 0.38 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 16 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 0.38 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 18 0.37 C 1- C 2, ( C 1- H 16), ( C 2- H 14), H 14 19 0.37 C 1- C 2, ( C 1- H 17), ( C 2- H 13), H 13 20 0.37 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 9 21 0.37 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 10 22 0.37 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 23 0.37 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 24 0.31 C 1- C 2, ( C 1- H 15), ( C 2- C 3), H 15 25 0.31 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0037 1.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0159 0.0038 1.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9871 --- 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0288 --- 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0099 0.0075 1.0099 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9834 --- 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0266 --- 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0099 0.0038 1.0159 0.0000 0.0000 0.0000 0.9834 c 0.0000 0.0000 0.9834 --- 0.9871 0.0000 0.0000 0.0000 0.7576 i 0.0000 0.0000 0.0266 --- 0.0288 0.0000 0.0000 0.0000 0.2258 5. C t 0.0000 0.0000 0.0000 1.0159 0.0037 0.9931 0.9918 0.9918 0.0000 c 0.0000 0.0000 0.0000 0.9871 --- 0.7624 0.7668 0.7668 0.0000 i 0.0000 0.0000 0.0000 0.0288 --- 0.2307 0.2250 0.2250 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9931 0.0031 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7624 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2307 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0045 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7668 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2250 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9918 0.0000 0.0000 0.0045 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7668 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2250 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0080 c 0.0000 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2250 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 0.9931 0.9918 0.9918 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7624 0.7668 0.7668 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2307 0.2250 0.2250 2. C t 0.0000 0.0000 0.0000 0.9834 0.9834 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7576 0.7576 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2258 0.2258 0.0000 0.0000 0.0000 3. C t 0.0000 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7591 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2241 0.2241 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. 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 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. 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 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 0.0080 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. H t 0.0000 0.0083 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 12. H t 0.0000 0.0000 0.0083 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 13. H t 0.0000 0.0000 0.0000 0.0080 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0080 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 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 0.0045 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 0.0045 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 3.9926 3.2831 0.7095 2. C 3.9926 3.4856 0.5070 3. C 3.9863 3.4848 0.5014 4. C 3.9926 3.4856 0.5070 5. C 3.9926 3.2831 0.7095 6. H 0.9931 0.7624 0.2307 7. H 0.9918 0.7668 0.2250 8. H 0.9918 0.7668 0.2250 9. H 0.9834 0.7576 0.2258 10. H 0.9834 0.7576 0.2258 11. H 0.9832 0.7591 0.2241 12. H 0.9832 0.7591 0.2241 13. H 0.9834 0.7576 0.2258 14. H 0.9834 0.7576 0.2258 15. H 0.9931 0.7624 0.2307 16. H 0.9918 0.7668 0.2250 17. H 0.9918 0.7668 0.2250 $NRTSTR STR ! Wgt = 90.50% BOND S 1 2 S 1 15 S 1 16 S 1 17 S 2 3 S 2 13 S 2 14 S 3 4 S 3 11 S 3 12 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 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-13362/114311/Gau-25363.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C5H12 n-pentane 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= -197.771782103 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C5H12\BESSELMAN\26-Apr-2017\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\ C5H12 n-pentane\\0,1\C\C,1,1.532047311\C,2,1.533949407,1,113.249146\C, 3,1.533949407,2,113.6700042,1,180.,0\C,4,1.532047311,3,113.249146,2,18 0.,0\H,5,1.096111912,4,111.4886403,3,180.,0\H,5,1.09704937,4,111.16096 83,3,-59.84220385,0\H,5,1.09704937,4,111.1609683,3,59.84220385,0\H,4,1 .099395616,3,109.2093945,2,-57.75620117,0\H,4,1.099395616,3,109.209394 5,2,57.75620117,0\H,3,1.100504857,2,109.2369392,1,-57.72535111,0\H,3,1 .100504857,2,109.2369392,1,57.72535111,0\H,2,1.099395616,1,109.452882, 3,122.1080328,0\H,2,1.099395616,1,109.452882,3,-122.1080328,0\H,1,1.09 6111912,2,111.4886403,3,180.,0\H,1,1.09704937,2,111.1609683,3,-59.8422 0385,0\H,1,1.09704937,2,111.1609683,3,59.84220385,0\\Version=EM64L-G09 RevD.01\State=1-A1\HF=-197.7717821\RMSD=8.161e-09\Dipole=-0.0178378,0. ,0.0118451\Quadrupole=-0.1824481,0.5048422,-0.3223941,0.,-0.1662295,0. \PG=C02V [C2(C1),SGV(C4H2),SGV'(H2),X(H8)]\\@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 26 05:32:02 2017.