Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610690/Gau-2940.inp" -scrdir="/scratch/webmo-5066/610690/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2941. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C6H10 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.309 B3 1.54 B4 1.309 B5 1.54 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 109.47122 A13 109.47122 A14 109.47122 D1 -180. D2 0. D3 0. D4 -180. D5 -60. D6 60. D7 0. D8 -180. D9 0. D10 -180. D11 180. D12 -60. D13 60. 6 tetrahedral angles replaced. 6 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 1.540000 3 6 0 1.133627 0.000000 2.194500 4 6 0 1.133627 0.000000 3.734500 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.333679 0.000000 3.619000 7 1 0 -2.162166 0.000000 4.327315 8 1 0 -1.391420 0.889981 2.992343 9 1 0 -1.391420 -0.889981 2.992343 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.077595 0.000000 4.279500 12 1 0 2.077595 0.000000 1.649500 13 1 0 -0.943968 0.000000 2.085000 14 1 0 -1.027662 0.000000 -0.363333 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 C 3.902768 2.470008 1.540000 0.000000 5 C 4.389000 2.849000 2.470008 1.309000 0.000000 6 C 3.856924 2.470008 2.849000 2.470008 1.540000 7 H 4.837418 3.527617 3.925704 3.348684 2.163046 8 H 3.417928 2.199412 2.793650 2.778259 2.163046 9 H 3.417928 2.199412 2.793650 2.778259 2.163046 10 H 5.479000 3.939000 3.474630 2.080479 1.090000 11 H 4.757155 3.438206 2.288733 1.090000 2.080479 12 H 2.652782 2.080479 1.090000 2.288733 3.438206 13 H 2.288733 1.090000 2.080479 2.652782 2.489878 14 H 1.090000 2.163046 3.348684 4.632862 4.862177 15 H 1.090000 2.163046 2.778259 4.238921 4.862177 16 H 1.090000 2.163046 2.778259 4.238921 4.862177 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 H 1.090000 1.779963 0.000000 9 H 1.090000 1.779963 1.779963 0.000000 10 H 2.288733 2.449763 2.985227 2.985227 0.000000 11 H 3.474630 4.240030 3.805641 3.805641 2.399000 12 H 3.939000 5.014605 3.824834 3.824834 4.356773 13 H 1.582729 2.551858 1.347424 1.347424 3.522827 14 H 3.994074 4.825897 3.490694 3.490694 5.932027 15 H 4.479323 5.473135 3.858826 4.249566 5.932027 16 H 4.479323 5.473135 4.249566 3.858826 5.932027 11 12 13 14 15 11 H 0.000000 12 H 2.630000 0.000000 13 H 3.734390 3.052786 0.000000 14 H 5.585564 3.700556 2.449763 0.000000 15 H 4.979290 2.699800 2.985227 1.779963 0.000000 16 H 4.979290 2.699800 2.985227 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C6H6),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084080 2.512543 0.000000 2 6 0 -0.084080 0.972543 0.000000 3 6 0 1.049547 0.318043 0.000000 4 6 0 1.049547 -1.221957 0.000000 5 6 0 -0.084080 -1.876457 0.000000 6 6 0 -1.417759 -1.106457 0.000000 7 1 0 -2.246246 -1.814771 0.000000 8 1 0 -1.475499 -0.479799 0.889981 9 1 0 -1.475499 -0.479799 -0.889981 10 1 0 -0.084080 -2.966457 0.000000 11 1 0 1.993515 -1.766957 0.000000 12 1 0 1.993515 0.863043 0.000000 13 1 0 -1.028047 0.427543 0.000000 14 1 0 -1.111742 2.875877 0.000000 15 1 0 0.429751 2.875877 0.889981 16 1 0 0.429751 2.875877 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8723015 2.4226646 1.8326967 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 82 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2707461663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 110 RedAO= T EigKep= 1.81D-03 NBF= 82 28 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 82 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28546569. 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) = -234.546230554 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0083 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18049 -10.18032 -10.17924 -10.17453 -10.17138 Alpha occ. eigenvalues -- -10.15673 -0.82264 -0.75403 -0.71170 -0.66627 Alpha occ. eigenvalues -- -0.55094 -0.54598 -0.47080 -0.43253 -0.42340 Alpha occ. eigenvalues -- -0.41254 -0.40483 -0.38954 -0.36824 -0.33513 Alpha occ. eigenvalues -- -0.29088 -0.27886 -0.22012 Alpha virt. eigenvalues -- 0.00281 0.07325 0.10198 0.11331 0.13837 Alpha virt. eigenvalues -- 0.14839 0.16723 0.17799 0.18289 0.19296 Alpha virt. eigenvalues -- 0.20867 0.22295 0.25021 0.31752 0.32729 Alpha virt. eigenvalues -- 0.36089 0.42547 0.51471 0.54568 0.54964 Alpha virt. eigenvalues -- 0.56871 0.56872 0.58336 0.60765 0.60854 Alpha virt. eigenvalues -- 0.64827 0.66021 0.70195 0.74996 0.75769 Alpha virt. eigenvalues -- 0.76852 0.78823 0.84050 0.87210 0.87458 Alpha virt. eigenvalues -- 0.88254 0.90626 0.92241 0.92261 0.95063 Alpha virt. eigenvalues -- 0.95883 0.97479 1.01711 1.07485 1.08776 Alpha virt. eigenvalues -- 1.13512 1.22236 1.33799 1.34854 1.36502 Alpha virt. eigenvalues -- 1.42979 1.48214 1.48304 1.50558 1.60766 Alpha virt. eigenvalues -- 1.68893 1.72214 1.82823 1.87949 1.92665 Alpha virt. eigenvalues -- 1.96192 1.99514 2.02015 2.08058 2.12114 Alpha virt. eigenvalues -- 2.16500 2.19348 2.22763 2.25944 2.26858 Alpha virt. eigenvalues -- 2.31469 2.35844 2.43491 2.46769 2.56061 Alpha virt. eigenvalues -- 2.56346 2.65461 2.72105 2.79415 2.93955 Alpha virt. eigenvalues -- 3.11753 4.09271 4.12841 4.18347 4.32104 Alpha virt. eigenvalues -- 4.38246 4.55068 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18049 -10.18032 -10.17924 -10.17453 -10.17138 1 1 C 1S -0.00019 -0.00011 -0.00010 0.00060 0.99291 2 2S -0.00024 -0.00014 -0.00013 -0.00004 0.05013 3 2PX -0.00002 -0.00002 -0.00003 0.00001 0.00004 4 2PY -0.00006 -0.00006 -0.00003 0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00207 0.00156 0.00084 0.00011 -0.01799 7 3PX -0.00004 -0.00018 0.00024 -0.00029 0.00004 8 3PY -0.00083 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0.00197 0.00449 0.00036 0.00000 -0.00001 101 12 H 1S -0.00000 0.00001 -0.00001 0.00000 0.00000 102 2S -0.00031 0.00013 -0.00035 0.00000 0.00000 103 13 H 1S -0.00860 0.00227 -0.00130 0.00000 -0.00003 104 2S -0.03605 -0.00034 -0.00123 0.00000 -0.00049 105 14 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 2S 0.00015 0.00001 0.00011 0.00000 -0.00000 107 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00004 -0.00003 0.00001 0.00000 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00003 0.00004 -0.00003 0.00001 0.00000 86 87 88 89 90 86 4YY 0.00078 87 4ZZ 0.00004 0.00133 88 4XY 0.00000 0.00000 0.00125 89 4XZ 0.00000 0.00000 0.00000 0.00031 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00180 91 7 H 1S 0.00046 -0.00091 0.00404 0.00000 0.00000 92 2S 0.00073 -0.00325 0.00088 0.00000 0.00000 93 8 H 1S 0.00061 0.00279 0.00002 0.00003 0.00401 94 2S 0.00009 0.00256 0.00001 0.00001 0.00092 95 9 H 1S 0.00061 0.00279 0.00002 0.00003 0.00401 96 2S 0.00009 0.00256 0.00001 0.00001 0.00092 97 10 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000 98 2S 0.00039 0.00020 0.00012 0.00000 0.00000 99 11 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00117 -0.00013 0.00024 0.00000 0.00000 104 2S 0.00249 -0.00074 0.00016 0.00000 0.00000 105 14 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 106 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 107 15 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 108 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 16 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 91 92 93 94 95 91 7 H 1S 0.21594 92 2S 0.11374 0.16257 93 8 H 1S -0.00048 -0.00762 0.21910 94 2S -0.00492 -0.01802 0.10539 0.15181 95 9 H 1S -0.00048 -0.00762 -0.00049 -0.00941 0.21910 96 2S -0.00492 -0.01802 -0.00941 -0.03154 0.10539 97 10 H 1S -0.00002 -0.00106 0.00000 0.00024 0.00000 98 2S -0.00086 -0.00509 0.00025 0.00247 0.00025 99 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00000 -0.00015 -0.00000 -0.00017 -0.00000 101 12 H 1S 0.00000 0.00000 -0.00000 -0.00001 -0.00000 102 2S 0.00000 0.00002 -0.00001 -0.00034 -0.00001 103 13 H 1S 0.00000 0.00135 0.00059 -0.00870 0.00059 104 2S 0.00007 0.00521 0.00226 -0.01252 0.00226 105 14 H 1S -0.00000 -0.00000 0.00000 0.00001 0.00000 106 2S -0.00000 -0.00001 0.00000 0.00012 0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00001 0.00000 108 2S 0.00000 0.00000 -0.00001 -0.00037 -0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 0.00000 -0.00000 0.00001 -0.00001 96 97 98 99 100 96 2S 0.15181 97 10 H 1S 0.00024 0.21594 98 2S 0.00247 0.11319 0.15664 99 11 H 1S -0.00000 -0.00002 -0.00138 0.21722 100 2S -0.00017 -0.00126 -0.00672 0.11701 0.17034 101 12 H 1S -0.00001 -0.00000 -0.00000 -0.00000 -0.00036 102 2S -0.00034 -0.00000 -0.00019 -0.00037 -0.00219 103 13 H 1S -0.00870 0.00000 -0.00002 0.00000 0.00001 104 2S -0.01252 0.00005 0.00046 0.00000 -0.00012 105 14 H 1S 0.00001 -0.00000 0.00000 0.00000 0.00000 106 2S 0.00012 -0.00000 -0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2S 0.00001 -0.00000 -0.00000 0.00000 0.00000 109 16 H 1S -0.00001 0.00000 -0.00000 -0.00000 0.00000 110 2S -0.00037 -0.00000 -0.00000 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21696 102 2S 0.11766 0.17259 103 13 H 1S 0.00000 0.00050 0.22193 104 2S 0.00060 0.00664 0.12689 0.20989 105 14 H 1S 0.00000 -0.00000 -0.00002 -0.00072 0.21321 106 2S 0.00002 0.00010 -0.00089 -0.00393 0.10918 107 15 H 1S -0.00000 0.00021 0.00000 0.00015 -0.00042 108 2S 0.00018 0.00242 0.00031 0.00236 -0.00618 109 16 H 1S -0.00000 0.00021 0.00000 0.00015 -0.00042 110 2S 0.00018 0.00242 0.00031 0.00236 -0.00618 106 107 108 109 110 106 2S 0.14292 107 15 H 1S -0.00614 0.21202 108 2S -0.01672 0.10561 0.13539 109 16 H 1S -0.00614 -0.00041 -0.00591 0.21202 110 2S -0.01672 -0.00591 -0.01515 0.10561 0.13539 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67725 3 2PX 0.72037 4 2PY 0.69072 5 2PZ 0.71870 6 3S 0.64277 7 3PX 0.35615 8 3PY 0.32516 9 3PZ 0.35444 10 4XX 0.00637 11 4YY -0.00344 12 4ZZ 0.00641 13 4XY 0.00653 14 4XZ 0.00636 15 4YZ 0.00664 16 2 C 1S 1.99194 17 2S 0.70727 18 2PX 0.80565 19 2PY 0.72564 20 2PZ 0.53797 21 3S 0.55015 22 3PX 0.14799 23 3PY 0.20727 24 3PZ 0.41277 25 4XX 0.00972 26 4YY 0.00231 27 4ZZ -0.02398 28 4XY 0.01248 29 4XZ 0.00408 30 4YZ 0.00472 31 3 C 1S 1.99186 32 2S 0.70512 33 2PX 0.76893 34 2PY 0.70847 35 2PZ 0.58336 36 3S 0.52276 37 3PX 0.16831 38 3PY 0.22241 39 3PZ 0.43827 40 4XX 0.01027 41 4YY 0.00381 42 4ZZ -0.02431 43 4XY 0.01273 44 4XZ 0.00373 45 4YZ 0.00409 46 4 C 1S 1.99187 47 2S 0.70787 48 2PX 0.77307 49 2PY 0.71511 50 2PZ 0.56857 51 3S 0.51821 52 3PX 0.19724 53 3PY 0.21937 54 3PZ 0.42209 55 4XX 0.01023 56 4YY 0.00287 57 4ZZ -0.02414 58 4XY 0.01274 59 4XZ 0.00392 60 4YZ 0.00479 61 5 C 1S 1.99184 62 2S 0.70442 63 2PX 0.73991 64 2PY 0.73692 65 2PZ 0.58239 66 3S 0.51213 67 3PX 0.17955 68 3PY 0.20197 69 3PZ 0.42991 70 4XX 0.00090 71 4YY 0.01456 72 4ZZ -0.02437 73 4XY 0.01027 74 4XZ 0.00614 75 4YZ 0.00175 76 6 C 1S 1.99208 77 2S 0.67821 78 2PX 0.70567 79 2PY 0.73377 80 2PZ 0.70424 81 3S 0.67572 82 3PX 0.36016 83 3PY 0.32459 84 3PZ 0.32412 85 4XX -0.00095 86 4YY 0.00587 87 4ZZ 0.00701 88 4XY 0.01018 89 4XZ 0.00232 90 4YZ 0.01239 91 7 H 1S 0.53285 92 2S 0.33379 93 8 H 1S 0.53300 94 2S 0.26943 95 9 H 1S 0.53300 96 2S 0.26943 97 10 H 1S 0.53087 98 2S 0.34114 99 11 H 1S 0.53265 100 2S 0.34770 101 12 H 1S 0.53276 102 2S 0.35291 103 13 H 1S 0.53703 104 2S 0.34312 105 14 H 1S 0.52976 106 2S 0.32764 107 15 H 1S 0.52633 108 2S 0.31534 109 16 H 1S 0.52633 110 2S 0.31534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134945 0.332715 -0.039845 0.003525 0.001438 0.000450 2 C 0.332715 5.056651 0.639988 -0.008284 -0.038279 -0.077296 3 C -0.039845 0.639988 4.910973 0.425799 -0.028551 -0.034237 4 C 0.003525 -0.008284 0.425799 4.792283 0.676840 -0.023587 5 C 0.001438 -0.038279 -0.028551 0.676840 4.899554 0.362018 6 C 0.000450 -0.077296 -0.034237 -0.023587 0.362018 5.290101 7 H -0.000201 0.006100 0.000835 0.003953 -0.018751 0.331322 8 H 0.002698 -0.035619 0.005169 -0.007083 -0.033885 0.387540 9 H 0.002698 -0.035619 0.005169 -0.007083 -0.033885 0.387540 10 H 0.000011 -0.000790 0.005623 -0.037964 0.367052 -0.050688 11 H -0.000156 0.006079 -0.044271 0.357699 -0.055517 0.007867 12 H -0.011567 -0.061129 0.360547 -0.040764 0.004636 -0.000571 13 H -0.034665 0.398166 -0.075945 -0.011442 -0.014313 -0.045340 14 H 0.370172 -0.027305 0.004014 -0.000152 -0.000008 0.000284 15 H 0.372049 -0.029698 -0.007730 0.000032 -0.000029 -0.000009 16 H 0.372049 -0.029698 -0.007730 0.000032 -0.000029 -0.000009 7 8 9 10 11 12 1 C -0.000201 0.002698 0.002698 0.000011 -0.000156 -0.011567 2 C 0.006100 -0.035619 -0.035619 -0.000790 0.006079 -0.061129 3 C 0.000835 0.005169 0.005169 0.005623 -0.044271 0.360547 4 C 0.003953 -0.007083 -0.007083 -0.037964 0.357699 -0.040764 5 C -0.018751 -0.033885 -0.033885 0.367052 -0.055517 0.004636 6 C 0.331322 0.387540 0.387540 -0.050688 0.007867 -0.000571 7 H 0.605987 -0.031037 -0.031037 -0.007022 -0.000154 0.000022 8 H -0.031037 0.581699 -0.050846 0.002952 -0.000180 -0.000359 9 H -0.031037 -0.050846 0.581699 0.002952 -0.000180 -0.000359 10 H -0.007022 0.002952 0.002952 0.598969 -0.009386 -0.000197 11 H -0.000154 -0.000180 -0.000180 -0.009386 0.621575 -0.002927 12 H 0.000022 -0.000359 -0.000359 -0.000197 -0.002927 0.624873 13 H 0.006627 -0.018368 -0.018368 0.000497 -0.000105 0.007733 14 H -0.000006 0.000133 0.000133 -0.000000 0.000002 0.000117 15 H 0.000004 -0.000390 0.000006 -0.000000 0.000003 0.002807 16 H 0.000004 0.000006 -0.000390 -0.000000 0.000003 0.002807 13 14 15 16 1 C -0.034665 0.370172 0.372049 0.372049 2 C 0.398166 -0.027305 -0.029698 -0.029698 3 C -0.075945 0.004014 -0.007730 -0.007730 4 C -0.011442 -0.000152 0.000032 0.000032 5 C -0.014313 -0.000008 -0.000029 -0.000029 6 C -0.045340 0.000284 -0.000009 -0.000009 7 H 0.006627 -0.000006 0.000004 0.000004 8 H -0.018368 0.000133 -0.000390 0.000006 9 H -0.018368 0.000133 0.000006 -0.000390 10 H 0.000497 -0.000000 -0.000000 -0.000000 11 H -0.000105 0.000002 0.000003 0.000003 12 H 0.007733 0.000117 0.002807 0.002807 13 H 0.685596 -0.005561 0.002818 0.002818 14 H -0.005561 0.574495 -0.029457 -0.029457 15 H 0.002818 -0.029457 0.558636 -0.027372 16 H 0.002818 -0.029457 -0.027372 0.558636 Mulliken charges: 1 1 C -0.506313 2 C -0.095981 3 C -0.119808 4 C -0.123803 5 C -0.088289 6 C -0.535385 7 H 0.133356 8 H 0.197570 9 H 0.197570 10 H 0.127991 11 H 0.119649 12 H 0.114333 13 H 0.119852 14 H 0.142595 15 H 0.158331 16 H 0.158331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047056 2 C 0.023872 3 C -0.005475 4 C -0.004154 5 C 0.039702 6 C -0.006888 Electronic spatial extent (au): = 696.9267 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3997 Y= -0.0225 Z= -0.0000 Tot= 0.4003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1279 YY= -36.9821 ZZ= -40.0630 XY= 0.1245 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5964 YY= 0.7422 ZZ= -2.3387 XY= 0.1245 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7045 YYY= -6.4050 ZZZ= 0.0000 XYY= 1.2699 XXY= -0.1440 XXZ= 0.0000 XZZ= -1.5164 YZZ= 2.5905 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.6848 YYYY= -636.3537 ZZZZ= -54.4920 XXXY= -17.3626 XXXZ= -0.0000 YYYX= -12.8491 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -144.2445 XXZZ= -53.8579 YYZZ= -119.5138 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.8859 N-N= 2.242707461663D+02 E-N=-9.908675432012D+02 KE= 2.326106094975D+02 Symmetry A' KE= 2.244250860828D+02 Symmetry A" KE= 8.185523414721D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.180493 15.875221 2 O -10.180321 15.878391 3 O -10.179236 15.888089 4 O -10.174526 15.879847 5 O -10.171380 15.882290 6 O -10.156731 15.878408 7 O -0.822638 1.388080 8 O -0.754025 1.510249 9 O -0.711703 1.379535 10 O -0.666271 1.453707 11 O -0.550938 1.195633 12 O -0.545978 1.351069 13 O -0.470799 1.067361 14 O -0.432531 0.914950 15 O -0.423404 1.185935 16 O -0.412541 1.098244 17 O -0.404833 0.955908 18 O -0.389543 1.259938 19 O -0.368239 1.315619 20 O -0.335131 1.333115 21 O -0.290884 1.059485 22 O -0.278862 1.391811 23 O -0.220118 1.162419 24 V 0.002807 1.271874 25 V 0.073254 1.221105 26 V 0.101980 0.939371 27 V 0.113311 0.960202 28 V 0.138368 0.978021 29 V 0.148395 0.957219 30 V 0.167235 1.086717 31 V 0.177987 1.086718 32 V 0.182890 0.963339 33 V 0.192959 1.190566 34 V 0.208669 1.386301 35 V 0.222955 1.265857 36 V 0.250213 1.589299 37 V 0.317522 1.514531 38 V 0.327293 1.481839 39 V 0.360889 1.376828 40 V 0.425469 1.361428 41 V 0.514714 1.731122 42 V 0.545677 1.918042 43 V 0.549641 1.899206 44 V 0.568712 2.071186 45 V 0.568723 1.790864 46 V 0.583361 2.212974 47 V 0.607652 1.820650 48 V 0.608535 2.030242 49 V 0.648273 2.050537 50 V 0.660213 2.132912 51 V 0.701953 2.190457 52 V 0.749961 2.373818 53 V 0.757693 2.174682 54 V 0.768516 2.359468 55 V 0.788229 2.576072 56 V 0.840505 2.759370 57 V 0.872103 2.645749 58 V 0.874579 2.614351 59 V 0.882540 2.812762 60 V 0.906264 2.541173 61 V 0.922412 2.627415 62 V 0.922609 2.566941 63 V 0.950633 2.659291 64 V 0.958827 2.700650 65 V 0.974790 2.605431 66 V 1.017106 2.376728 67 V 1.074851 2.216665 68 V 1.087756 2.104579 69 V 1.135119 2.362594 70 V 1.222364 2.423485 71 V 1.337990 2.485904 72 V 1.348543 2.412348 73 V 1.365020 2.499014 74 V 1.429786 2.570444 75 V 1.482140 2.627424 76 V 1.483039 2.588548 77 V 1.505576 2.678104 78 V 1.607661 2.765973 79 V 1.688931 3.020010 80 V 1.722145 2.898426 81 V 1.828231 3.136886 82 V 1.879488 3.314903 83 V 1.926651 3.219885 84 V 1.961915 3.228604 85 V 1.995140 3.155827 86 V 2.020148 3.472759 87 V 2.080576 3.501026 88 V 2.121140 3.320366 89 V 2.165001 3.546002 90 V 2.193476 3.493803 91 V 2.227633 3.499869 92 V 2.259440 3.625439 93 V 2.268582 3.531030 94 V 2.314689 3.716045 95 V 2.358443 3.792028 96 V 2.434914 3.713317 97 V 2.467686 3.888438 98 V 2.560608 4.093510 99 V 2.563459 3.828682 100 V 2.654610 4.217814 101 V 2.721055 4.585552 102 V 2.794148 4.560853 103 V 2.939554 4.920365 104 V 3.117526 4.802617 105 V 4.092709 10.094470 106 V 4.128409 10.185370 107 V 4.183473 10.177243 108 V 4.321040 10.277350 109 V 4.382464 10.194270 110 V 4.550682 10.301336 Total kinetic energy from orbitals= 2.326106094975D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H10 Storage needed: 37194 in NPA, 49001 in NBO ( 104856160 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99945 -10.04294 2 C 1 S Val( 2S) 1.10967 -0.24669 3 C 1 S Ryd( 3S) 0.00026 1.29776 4 C 1 S Ryd( 4S) 0.00001 4.22583 5 C 1 px Val( 2p) 1.24603 -0.07200 6 C 1 px Ryd( 3p) 0.00271 0.68255 7 C 1 py Val( 2p) 1.09332 -0.06219 8 C 1 py Ryd( 3p) 0.00092 0.54337 9 C 1 pz Val( 2p) 1.24415 -0.07089 10 C 1 pz Ryd( 3p) 0.00028 0.63767 11 C 1 dxy Ryd( 3d) 0.00061 2.03211 12 C 1 dxz Ryd( 3d) 0.00068 2.05939 13 C 1 dyz Ryd( 3d) 0.00064 1.91305 14 C 1 dx2y2 Ryd( 3d) 0.00076 2.22449 15 C 1 dz2 Ryd( 3d) 0.00067 2.14312 16 C 2 S Cor( 1S) 1.99896 -10.00393 17 C 2 S Val( 2S) 0.97415 -0.15032 18 C 2 S Ryd( 3S) 0.00199 1.00458 19 C 2 S Ryd( 4S) 0.00005 4.20835 20 C 2 px Val( 2p) 1.20854 -0.01916 21 C 2 px Ryd( 3p) 0.00376 0.81805 22 C 2 py Val( 2p) 1.05447 -0.02298 23 C 2 py Ryd( 3p) 0.00402 1.04053 24 C 2 pz Val( 2p) 0.97084 -0.08282 25 C 2 pz Ryd( 3p) 0.00210 0.68802 26 C 2 dxy Ryd( 3d) 0.00081 2.40846 27 C 2 dxz Ryd( 3d) 0.00058 1.90013 28 C 2 dyz Ryd( 3d) 0.00048 1.89643 29 C 2 dx2y2 Ryd( 3d) 0.00063 2.39611 30 C 2 dz2 Ryd( 3d) 0.00041 2.23272 31 C 3 S Cor( 1S) 1.99885 -10.02635 32 C 3 S Val( 2S) 0.97343 -0.15542 33 C 3 S Ryd( 3S) 0.00099 1.07809 34 C 3 S Ryd( 4S) 0.00004 4.11914 35 C 3 px Val( 2p) 1.18812 -0.04066 36 C 3 px Ryd( 3p) 0.00514 0.96194 37 C 3 py Val( 2p) 1.06014 -0.02289 38 C 3 py Ryd( 3p) 0.00475 0.87632 39 C 3 pz Val( 2p) 1.02800 -0.08828 40 C 3 pz Ryd( 3p) 0.00034 0.63529 41 C 3 dxy Ryd( 3d) 0.00084 2.40021 42 C 3 dxz Ryd( 3d) 0.00056 1.90249 43 C 3 dyz Ryd( 3d) 0.00040 1.87581 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.40001 45 C 3 dz2 Ryd( 3d) 0.00045 2.26994 46 C 4 S Cor( 1S) 1.99889 -10.03269 47 C 4 S Val( 2S) 0.97522 -0.16232 48 C 4 S Ryd( 3S) 0.00089 1.11748 49 C 4 S Ryd( 4S) 0.00003 4.08239 50 C 4 px Val( 2p) 1.18530 -0.04186 51 C 4 px Ryd( 3p) 0.00533 0.96238 52 C 4 py Val( 2p) 1.06475 -0.02430 53 C 4 py Ryd( 3p) 0.00444 0.84733 54 C 4 pz Val( 2p) 0.99978 -0.08852 55 C 4 pz Ryd( 3p) 0.00028 0.63212 56 C 4 dxy Ryd( 3d) 0.00086 2.39637 57 C 4 dxz Ryd( 3d) 0.00056 1.88911 58 C 4 dyz Ryd( 3d) 0.00051 1.87424 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.35711 60 C 4 dz2 Ryd( 3d) 0.00045 2.25886 61 C 5 S Cor( 1S) 1.99892 -10.03345 62 C 5 S Val( 2S) 0.96755 -0.16638 63 C 5 S Ryd( 3S) 0.00115 1.03974 64 C 5 S Ryd( 4S) 0.00005 4.16446 65 C 5 px Val( 2p) 1.03781 -0.02779 66 C 5 px Ryd( 3p) 0.00434 0.68879 67 C 5 py Val( 2p) 1.18051 -0.03838 68 C 5 py Ryd( 3p) 0.00426 1.05390 69 C 5 pz Val( 2p) 1.01494 -0.09165 70 C 5 pz Ryd( 3p) 0.00193 0.62510 71 C 5 dxy Ryd( 3d) 0.00064 2.37712 72 C 5 dxz Ryd( 3d) 0.00069 1.96256 73 C 5 dyz Ryd( 3d) 0.00026 1.81225 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.35465 75 C 5 dz2 Ryd( 3d) 0.00042 2.24146 76 C 6 S Cor( 1S) 1.99940 -10.05003 77 C 6 S Val( 2S) 1.11726 -0.26916 78 C 6 S Ryd( 3S) 0.00084 1.41115 79 C 6 S Ryd( 4S) 0.00002 4.21771 80 C 6 px Val( 2p) 1.15899 -0.08858 81 C 6 px Ryd( 3p) 0.00326 0.74920 82 C 6 py Val( 2p) 1.21849 -0.10012 83 C 6 py Ryd( 3p) 0.00450 0.96364 84 C 6 pz Val( 2p) 1.22742 -0.08979 85 C 6 pz Ryd( 3p) 0.00065 0.63374 86 C 6 dxy Ryd( 3d) 0.00090 2.21729 87 C 6 dxz Ryd( 3d) 0.00025 1.74579 88 C 6 dyz Ryd( 3d) 0.00130 2.18120 89 C 6 dx2y2 Ryd( 3d) 0.00065 1.99904 90 C 6 dz2 Ryd( 3d) 0.00082 2.16293 91 H 7 S Val( 1S) 0.75886 0.10454 92 H 7 S Ryd( 2S) 0.00115 0.61889 93 H 8 S Val( 1S) 0.74267 0.08003 94 H 8 S Ryd( 2S) 0.00227 0.72130 95 H 9 S Val( 1S) 0.74267 0.08003 96 H 9 S Ryd( 2S) 0.00227 0.72130 97 H 10 S Val( 1S) 0.76942 0.09885 98 H 10 S Ryd( 2S) 0.00097 0.58446 99 H 11 S Val( 1S) 0.76854 0.09928 100 H 11 S Ryd( 2S) 0.00102 0.58025 101 H 12 S Val( 1S) 0.77601 0.09821 102 H 12 S Ryd( 2S) 0.00136 0.59494 103 H 13 S Val( 1S) 0.76260 0.13522 104 H 13 S Ryd( 2S) 0.00122 0.80049 105 H 14 S Val( 1S) 0.76939 0.09635 106 H 14 S Ryd( 2S) 0.00078 0.64715 107 H 15 S Val( 1S) 0.76244 0.09629 108 H 15 S Ryd( 2S) 0.00103 0.65335 109 H 16 S Val( 1S) 0.76244 0.09629 110 H 16 S Ryd( 2S) 0.00103 0.65335 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.70016 1.99945 4.69318 0.00753 6.70016 C 2 -0.22178 1.99896 4.20799 0.01483 6.22178 C 3 -0.26280 1.99885 4.24969 0.01426 6.26280 C 4 -0.23797 1.99889 4.22505 0.01404 6.23797 C 5 -0.21438 1.99892 4.20081 0.01465 6.21438 C 6 -0.73476 1.99940 4.72216 0.01320 6.73476 H 7 0.23999 0.00000 0.75886 0.00115 0.76001 H 8 0.25506 0.00000 0.74267 0.00227 0.74494 H 9 0.25506 0.00000 0.74267 0.00227 0.74494 H 10 0.22962 0.00000 0.76942 0.00097 0.77038 H 11 0.23044 0.00000 0.76854 0.00102 0.76956 H 12 0.22264 0.00000 0.77601 0.00136 0.77736 H 13 0.23617 0.00000 0.76260 0.00122 0.76383 H 14 0.22983 0.00000 0.76939 0.00078 0.77017 H 15 0.23653 0.00000 0.76244 0.00103 0.76347 H 16 0.23653 0.00000 0.76244 0.00103 0.76347 ======================================================================= * Total * 0.00000 11.99446 33.91391 0.09162 46.00000 Natural Population -------------------------------------------------------- Core 11.99446 ( 99.9539% of 12) Valence 33.91391 ( 99.7468% of 34) Natural Minimal Basis 45.90838 ( 99.8008% of 46) Natural Rydberg Basis 0.09162 ( 0.1992% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.58) C 2 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.28)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.60)3p( 0.01) H 7 1S( 0.76) H 8 1S( 0.74) H 9 1S( 0.74) H 10 1S( 0.77) H 11 1S( 0.77) H 12 1S( 0.78) H 13 1S( 0.76) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.53342 0.46658 6 17 0 0 0 0 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 11.99448 ( 99.954% of 12) Valence Lewis 33.53894 ( 98.644% of 34) ================== ============================ Total Lewis 45.53342 ( 98.986% of 46) ----------------------------------------------------- Valence non-Lewis 0.40796 ( 0.887% of 46) Rydberg non-Lewis 0.05862 ( 0.127% of 46) ================== ============================ Total non-Lewis 0.46658 ( 1.014% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98261) BD ( 1) C 1 - C 2 ( 50.57%) 0.7112* C 1 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) -0.0003 -0.5157 0.0079 -0.0005 0.0050 0.0072 0.8565 0.0017 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0179 0.0097 ( 49.43%) 0.7030* C 2 s( 29.73%)p 2.36( 70.23%)d 0.00( 0.03%) 0.0002 -0.5453 0.0052 0.0017 0.0134 0.0159 -0.8378 -0.0017 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0143 0.0102 2. (1.99357) BD ( 1) C 1 - H 14 ( 61.51%) 0.7843* C 1 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) 0.0000 -0.4934 -0.0004 0.0004 0.8154 -0.0082 -0.3015 -0.0103 0.0000 -0.0000 0.0138 -0.0000 0.0000 -0.0173 0.0118 ( 38.49%) 0.6204* H 14 s(100.00%) -1.0000 -0.0000 3. (1.98500) BD ( 1) C 1 - H 15 ( 61.81%) 0.7862* C 1 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.06%) -0.0000 0.4951 0.0029 -0.0000 0.4088 -0.0057 0.2955 0.0128 0.7068 -0.0017 0.0071 0.0165 0.0110 0.0032 0.0125 ( 38.19%) 0.6180* H 15 s(100.00%) 1.0000 0.0009 4. (1.98500) BD ( 1) C 1 - H 16 ( 61.81%) 0.7862* C 1 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.06%) -0.0000 0.4951 0.0029 -0.0000 0.4088 -0.0057 0.2955 0.0128 -0.7068 0.0017 0.0071 -0.0165 -0.0110 0.0032 0.0125 ( 38.19%) 0.6180* H 16 s(100.00%) 1.0000 0.0009 5. (1.98440) BD ( 1) C 2 - C 3 ( 49.86%) 0.7061* C 2 s( 37.27%)p 1.68( 62.68%)d 0.00( 0.04%) 0.0000 0.6101 -0.0221 0.0024 0.6906 0.0348 -0.3854 -0.0129 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0084 -0.0121 ( 50.14%) 0.7081* C 3 s( 39.59%)p 1.53( 60.37%)d 0.00( 0.04%) -0.0000 0.6289 -0.0177 0.0014 -0.6738 -0.0145 0.3856 0.0285 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0093 -0.0112 6. (1.92035) BD ( 2) C 2 - C 3 ( 48.46%) 0.6961* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0208 0.0000 0.0240 -0.0154 0.0000 0.0000 ( 51.54%) 0.7179* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0131 0.0000 -0.0237 0.0106 0.0000 0.0000 7. (1.96211) BD ( 1) C 2 - H 13 ( 63.01%) 0.7938* C 2 s( 33.00%)p 2.03( 66.95%)d 0.00( 0.04%) 0.0001 -0.5742 -0.0175 0.0008 0.7211 0.0017 0.3853 -0.0326 0.0000 0.0000 -0.0151 0.0000 0.0000 -0.0084 0.0120 ( 36.99%) 0.6082* H 13 s(100.00%) -1.0000 0.0017 8. (1.97589) BD ( 1) C 3 - C 4 ( 49.93%) 0.7066* C 3 s( 30.61%)p 2.27( 69.36%)d 0.00( 0.04%) -0.0001 0.5532 0.0026 -0.0001 0.0400 0.0314 -0.8312 0.0033 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0161 -0.0113 ( 50.07%) 0.7076* C 4 s( 30.85%)p 2.24( 69.11%)d 0.00( 0.04%) -0.0001 0.5554 0.0057 0.0009 0.0381 0.0327 0.8298 -0.0007 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0158 -0.0115 9. (1.98427) BD ( 1) C 3 - H 12 ( 61.41%) 0.7837* C 3 s( 29.79%)p 2.35( 70.15%)d 0.00( 0.06%) -0.0003 0.5457 0.0124 -0.0012 0.7365 -0.0061 0.3984 -0.0139 0.0000 0.0000 0.0180 0.0000 0.0000 0.0094 -0.0129 ( 38.59%) 0.6212* H 12 s(100.00%) 1.0000 0.0029 10. (1.98586) BD ( 1) C 4 - C 5 ( 50.20%) 0.7085* C 4 s( 39.42%)p 1.54( 60.53%)d 0.00( 0.04%) 0.0000 0.6276 -0.0194 0.0002 -0.6729 -0.0125 -0.3886 -0.0385 0.0000 0.0000 0.0140 0.0000 0.0000 0.0101 -0.0111 ( 49.80%) 0.7057* C 5 s( 39.09%)p 1.56( 60.86%)d 0.00( 0.04%) 0.0001 0.6250 -0.0178 0.0020 0.6759 0.0412 0.3873 -0.0066 0.0000 0.0000 0.0163 0.0000 0.0000 0.0068 -0.0117 11. (1.93173) BD ( 2) C 4 - C 5 ( 49.58%) 0.7041* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0148 0.0000 -0.0241 -0.0127 0.0000 0.0000 ( 50.42%) 0.7101* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0224 0.0000 0.0230 0.0141 0.0000 0.0000 12. (1.98132) BD ( 1) C 4 - H 11 ( 61.62%) 0.7850* C 4 s( 29.70%)p 2.37( 70.24%)d 0.00( 0.06%) -0.0003 0.5448 0.0121 -0.0009 0.7373 -0.0105 -0.3982 0.0104 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0090 -0.0127 ( 38.38%) 0.6195* H 11 s(100.00%) 1.0000 0.0016 13. (1.98608) BD ( 1) C 5 - C 6 ( 48.43%) 0.6959* C 5 s( 30.56%)p 2.27( 69.40%)d 0.00( 0.04%) -0.0002 0.5528 0.0020 -0.0000 -0.7346 -0.0183 0.3918 -0.0237 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0053 -0.0113 ( 51.57%) 0.7181* C 6 s( 26.10%)p 2.83( 73.86%)d 0.00( 0.04%) 0.0002 0.5108 -0.0081 0.0015 0.7418 -0.0030 -0.4331 -0.0284 -0.0000 -0.0000 -0.0136 0.0000 -0.0000 0.0101 -0.0099 14. (1.98102) BD ( 1) C 5 - H 10 ( 61.61%) 0.7849* C 5 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) 0.0003 -0.5505 -0.0136 0.0016 0.0305 0.0038 0.8337 -0.0123 0.0000 0.0000 0.0014 0.0000 0.0000 0.0198 0.0122 ( 38.39%) 0.6196* H 10 s(100.00%) -1.0000 -0.0019 15. (1.99011) BD ( 1) C 6 - H 7 ( 62.37%) 0.7897* C 6 s( 23.10%)p 3.33( 76.85%)d 0.00( 0.06%) 0.0001 -0.4803 0.0157 0.0002 0.6640 0.0008 0.5720 -0.0196 0.0000 0.0000 -0.0204 -0.0000 0.0000 -0.0039 0.0112 ( 37.63%) 0.6135* H 7 s(100.00%) -1.0000 -0.0025 16. (1.95482) BD ( 1) C 6 - H 8 ( 62.46%) 0.7903* C 6 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.07%) -0.0001 -0.5032 -0.0106 0.0005 0.0603 0.0296 -0.4913 0.0232 -0.7066 -0.0148 0.0010 -0.0004 -0.0221 0.0107 -0.0110 ( 37.54%) 0.6127* H 8 s(100.00%) -1.0000 -0.0037 17. (1.95482) BD ( 1) C 6 - H 9 ( 62.46%) 0.7903* C 6 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.07%) -0.0001 -0.5032 -0.0106 0.0005 0.0603 0.0296 -0.4913 0.0232 0.7066 0.0148 0.0010 0.0004 0.0221 0.0107 -0.0110 ( 37.54%) 0.6127* H 9 s(100.00%) -1.0000 -0.0037 18. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 20. (1.99885) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 21. (1.99889) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99893) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99940) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 24. (0.00297) RY*( 1) C 1 s( 2.49%)p35.50( 88.53%)d 3.60( 8.98%) 0.0000 -0.0080 0.1569 0.0160 -0.0170 -0.9233 0.0013 0.1801 0.0000 -0.0000 0.2980 0.0000 0.0000 -0.0087 0.0305 25. (0.00064) RY*( 2) C 1 s( 0.00%)p 1.00( 42.57%)d 1.35( 57.43%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0149 -0.6523 0.0000 0.0672 0.7549 -0.0000 0.0000 26. (0.00043) RY*( 3) C 1 s( 22.71%)p 3.38( 76.72%)d 0.03( 0.57%) -0.0000 -0.0123 0.4762 -0.0140 -0.0013 0.2492 -0.0142 0.8396 0.0000 -0.0000 0.0104 0.0000 0.0000 -0.0721 0.0192 27. (0.00003) RY*( 4) C 1 s( 35.77%)p 0.48( 17.00%)d 1.32( 47.23%) 28. (0.00002) RY*( 5) C 1 s( 0.00%)p 1.00( 56.47%)d 0.77( 43.53%) 29. (0.00000) RY*( 6) C 1 s( 2.36%)p 3.28( 7.74%)d38.13( 89.90%) 30. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 1.04%)d94.70( 98.96%) 31. (0.00000) RY*( 8) C 1 s( 98.97%)p 0.00( 0.26%)d 0.01( 0.76%) 32. (0.00001) RY*( 9) C 1 s( 37.07%)p 0.24( 8.93%)d 1.46( 53.99%) 33. (0.00000) RY*(10) C 1 s( 0.65%)p 1.44( 0.93%)d99.99( 98.42%) 34. (0.00347) RY*( 1) C 2 s( 11.44%)p 6.95( 79.50%)d 0.79( 9.06%) -0.0000 -0.0128 0.3365 0.0309 0.0245 0.4908 0.0226 0.7437 0.0000 0.0000 0.1656 0.0000 0.0000 0.2507 0.0180 35. (0.00226) RY*( 2) C 2 s( 6.68%)p13.72( 91.61%)d 0.26( 1.71%) -0.0000 0.0059 0.2518 -0.0577 0.0408 -0.8394 -0.0177 0.4577 -0.0000 -0.0000 -0.1255 -0.0000 -0.0000 0.0362 -0.0069 36. (0.00193) RY*( 3) C 2 s( 0.00%)p 1.00( 88.20%)d 0.13( 11.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.9388 0.0000 -0.0000 0.3434 0.0000 0.0000 37. (0.00061) RY*( 4) C 2 s( 81.78%)p 0.20( 16.52%)d 0.02( 1.70%) -0.0000 0.0105 0.9000 0.0870 0.0121 0.0299 -0.0015 -0.4052 0.0000 0.0000 0.0582 0.0000 0.0000 -0.1157 0.0155 38. (0.00020) RY*( 5) C 2 s( 7.57%)p 0.32( 2.40%)d11.89( 90.02%) 0.0000 -0.0004 0.0574 0.2691 -0.0220 0.1524 0.0099 0.0152 -0.0000 -0.0000 -0.9344 -0.0000 -0.0000 0.1642 0.0112 39. (0.00013) RY*( 6) C 2 s( 0.00%)p 1.00( 6.73%)d13.87( 93.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 -0.2585 0.0000 -0.6601 0.7050 0.0000 0.0000 40. (0.00007) RY*( 7) C 2 s( 0.00%)p 1.00( 5.15%)d18.42( 94.85%) 41. (0.00006) RY*( 8) C 2 s( 8.05%)p 0.92( 7.42%)d10.51( 84.53%) 42. (0.00001) RY*( 9) C 2 s( 84.18%)p 0.03( 2.30%)d 0.16( 13.52%) 43. (0.00001) RY*(10) C 2 s( 0.30%)p 1.20( 0.37%)d99.99( 99.33%) 44. (0.00558) RY*( 1) C 3 s( 0.10%)p99.99( 92.66%)d73.00( 7.24%) 0.0000 0.0108 0.0296 -0.0009 -0.0203 -0.6871 -0.0256 -0.6734 -0.0000 -0.0000 0.1904 -0.0000 -0.0000 0.1898 -0.0088 45. (0.00324) RY*( 2) C 3 s( 7.35%)p12.30( 90.41%)d 0.30( 2.24%) -0.0000 0.0060 0.2710 -0.0018 -0.0285 0.6841 0.0235 -0.6594 -0.0000 -0.0000 -0.0416 -0.0000 -0.0000 0.1379 0.0405 46. (0.00052) RY*( 3) C 3 s( 0.00%)p 1.00( 28.51%)d 2.51( 71.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.5335 0.0000 -0.2345 0.8124 0.0000 0.0000 47. (0.00030) RY*( 4) C 3 s( 88.93%)p 0.09( 8.43%)d 0.03( 2.63%) 0.0000 0.0007 0.9285 0.1649 -0.0134 -0.1448 -0.0044 0.2514 0.0000 0.0000 0.1064 0.0000 0.0000 0.1168 0.0366 48. (0.00010) RY*( 5) C 3 s( 12.84%)p 0.11( 1.38%)d 6.68( 85.78%) 49. (0.00006) RY*( 6) C 3 s( 0.00%)p 1.00( 71.10%)d 0.41( 28.90%) 50. (0.00003) RY*( 7) C 3 s( 53.47%)p 0.03( 1.66%)d 0.84( 44.86%) 51. (0.00003) RY*( 8) C 3 s( 3.07%)p 1.61( 4.95%)d29.94( 91.97%) 52. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 53. (0.00001) RY*(10) C 3 s( 34.25%)p 0.02( 0.62%)d 1.90( 65.14%) 54. (0.00493) RY*( 1) C 4 s( 0.81%)p99.99( 92.47%)d 8.31( 6.72%) 0.0000 -0.0096 0.0893 0.0028 0.0137 0.8851 -0.0320 -0.3743 0.0000 0.0000 0.2116 0.0000 0.0000 -0.1459 0.0333 55. (0.00289) RY*( 2) C 4 s( 2.75%)p34.31( 94.32%)d 1.06( 2.93%) -0.0000 0.0149 0.1651 -0.0050 -0.0352 0.3960 -0.0213 0.8859 0.0000 0.0000 -0.0460 0.0000 0.0000 0.1647 0.0033 56. (0.00055) RY*( 3) C 4 s( 0.00%)p 1.00( 13.25%)d 6.54( 86.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.3634 0.0000 0.2487 0.8976 0.0000 0.0000 57. (0.00020) RY*( 4) C 4 s( 88.49%)p 0.03( 2.39%)d 0.10( 9.13%) -0.0000 0.0010 0.9402 0.0292 -0.0227 -0.1132 -0.0056 -0.1025 0.0000 0.0000 -0.2352 0.0000 0.0000 -0.1895 0.0014 58. (0.00011) RY*( 5) C 4 s( 12.94%)p 0.23( 2.92%)d 6.50( 84.14%) 0.0000 0.0016 0.1991 0.2996 0.0084 -0.0231 0.0179 -0.1681 0.0000 0.0000 0.2445 0.0000 0.0000 0.8357 0.2885 59. (0.00003) RY*( 6) C 4 s( 0.00%)p 1.00( 58.82%)d 0.70( 41.18%) 60. (0.00003) RY*( 7) C 4 s( 40.88%)p 0.01( 0.43%)d 1.44( 58.69%) 61. (0.00001) RY*( 8) C 4 s( 51.61%)p 0.00( 0.03%)d 0.94( 48.36%) 62. (0.00001) RY*( 9) C 4 s( 2.55%)p 2.97( 7.56%)d35.30( 89.90%) 63. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 28.00%)d 2.57( 72.00%) 64. (0.00411) RY*( 1) C 5 s( 0.46%)p99.99( 91.40%)d17.55( 8.13%) -0.0000 -0.0075 0.0676 0.0039 0.0178 -0.1084 -0.0245 -0.9494 -0.0000 -0.0000 -0.0351 -0.0000 -0.0000 0.2827 -0.0125 65. (0.00269) RY*( 2) C 5 s( 9.57%)p 9.20( 88.04%)d 0.25( 2.40%) -0.0000 0.0133 0.3090 -0.0064 0.0400 -0.9329 0.0210 0.0898 -0.0000 -0.0000 0.0960 -0.0000 -0.0000 -0.1195 -0.0220 66. (0.00173) RY*( 3) C 5 s( 0.00%)p 1.00( 85.81%)d 0.17( 14.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.9260 0.0000 -0.3311 0.1796 0.0000 0.0000 67. (0.00046) RY*( 4) C 5 s( 76.96%)p 0.11( 8.72%)d 0.19( 14.32%) -0.0000 -0.0018 0.8649 0.1468 0.0061 0.2910 0.0166 -0.0472 0.0000 0.0000 -0.2442 0.0000 0.0000 -0.2820 0.0632 68. (0.00013) RY*( 5) C 5 s( 13.89%)p 0.16( 2.24%)d 6.04( 83.87%) 0.0000 -0.0037 0.1305 0.3491 -0.0236 0.1362 -0.0016 -0.0571 0.0000 0.0000 0.9138 0.0000 0.0000 -0.0610 -0.0056 69. (0.00008) RY*( 6) C 5 s( 0.00%)p 1.00( 5.19%)d18.26( 94.81%) 70. (0.00002) RY*( 7) C 5 s( 72.19%)p 0.03( 2.52%)d 0.35( 25.29%) 71. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 9.07%)d10.02( 90.93%) 72. (0.00000) RY*( 9) C 5 s( 22.61%)p 0.31( 7.05%)d 3.11( 70.35%) 73. (0.00001) RY*(10) C 5 s( 4.34%)p 0.03( 0.15%)d22.02( 95.51%) 74. (0.00303) RY*( 1) C 6 s( 3.06%)p29.58( 90.40%)d 2.14( 6.54%) 0.0000 -0.0394 0.1694 0.0171 -0.0272 -0.5131 -0.0415 -0.7990 0.0000 0.0000 -0.1583 -0.0000 0.0000 -0.1818 0.0855 75. (0.00074) RY*( 2) C 6 s( 2.60%)p18.87( 48.99%)d18.64( 48.41%) 0.0000 0.0118 0.1192 0.1078 -0.0208 0.6151 -0.0000 -0.3334 -0.0000 -0.0000 -0.3024 0.0000 -0.0000 0.3567 0.5152 76. (0.00049) RY*( 3) C 6 s( 0.00%)p 1.00( 15.55%)d 5.43( 84.45%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0095 0.3942 0.0000 0.7122 -0.5807 0.0000 0.0000 77. (0.00039) RY*( 4) C 6 s( 25.51%)p 1.69( 43.15%)d 1.23( 31.34%) -0.0000 -0.0003 0.5049 -0.0139 0.0048 -0.4750 -0.0201 0.4532 -0.0000 -0.0000 -0.3179 -0.0000 -0.0000 0.2733 0.3710 78. (0.00006) RY*( 5) C 6 s( 32.49%)p 0.07( 2.18%)d 2.01( 65.33%) 79. (0.00004) RY*( 6) C 6 s( 0.00%)p 1.00( 47.26%)d 1.12( 52.74%) 80. (0.00002) RY*( 7) C 6 s( 4.56%)p 0.29( 1.34%)d20.66( 94.10%) 81. (0.00000) RY*( 8) C 6 s( 0.00%)p 1.00( 37.29%)d 1.68( 62.71%) 82. (0.00000) RY*( 9) C 6 s( 43.43%)p 0.30( 12.85%)d 1.01( 43.72%) 83. (0.00000) RY*(10) C 6 s( 88.50%)p 0.01( 1.09%)d 0.12( 10.41%) 84. (0.00116) RY*( 1) H 7 s(100.00%) -0.0025 1.0000 85. (0.00228) RY*( 1) H 8 s(100.00%) -0.0037 1.0000 86. (0.00228) RY*( 1) H 9 s(100.00%) -0.0037 1.0000 87. (0.00097) RY*( 1) H 10 s(100.00%) -0.0019 1.0000 88. (0.00102) RY*( 1) H 11 s(100.00%) -0.0016 1.0000 89. (0.00136) RY*( 1) H 12 s(100.00%) -0.0029 1.0000 90. (0.00123) RY*( 1) H 13 s(100.00%) 0.0017 1.0000 91. (0.00078) RY*( 1) H 14 s(100.00%) -0.0000 1.0000 92. (0.00103) RY*( 1) H 15 s(100.00%) -0.0009 1.0000 93. (0.00103) RY*( 1) H 16 s(100.00%) -0.0009 1.0000 94. (0.01498) BD*( 1) C 1 - C 2 ( 49.43%) 0.7030* C 1 s( 26.60%)p 2.76( 73.36%)d 0.00( 0.04%) 0.0003 0.5157 -0.0079 0.0005 -0.0050 -0.0072 -0.8565 -0.0017 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0179 -0.0097 ( 50.57%) -0.7112* C 2 s( 29.73%)p 2.36( 70.23%)d 0.00( 0.03%) -0.0002 0.5453 -0.0052 -0.0017 -0.0134 -0.0159 0.8378 0.0017 -0.0000 -0.0000 0.0030 -0.0000 -0.0000 -0.0143 -0.0102 95. (0.00339) BD*( 1) C 1 - H 14 ( 38.49%) 0.6204* C 1 s( 24.35%)p 3.10( 75.59%)d 0.00( 0.06%) -0.0000 0.4934 0.0004 -0.0004 -0.8154 0.0082 0.3015 0.0103 -0.0000 0.0000 -0.0138 0.0000 -0.0000 0.0173 -0.0118 ( 61.51%) -0.7843* H 14 s(100.00%) 1.0000 0.0000 96. (0.00692) BD*( 1) C 1 - H 15 ( 38.19%) 0.6180* C 1 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.06%) 0.0000 -0.4951 -0.0029 0.0000 -0.4088 0.0057 -0.2955 -0.0128 -0.7068 0.0017 -0.0071 -0.0165 -0.0110 -0.0032 -0.0125 ( 61.81%) -0.7862* H 15 s(100.00%) -1.0000 -0.0009 97. (0.00692) BD*( 1) C 1 - H 16 ( 38.19%) 0.6180* C 1 s( 24.51%)p 3.08( 75.42%)d 0.00( 0.06%) 0.0000 -0.4951 -0.0029 0.0000 -0.4088 0.0057 -0.2955 -0.0128 0.7068 -0.0017 -0.0071 0.0165 0.0110 -0.0032 -0.0125 ( 61.81%) -0.7862* H 16 s(100.00%) -1.0000 -0.0009 98. (0.01441) BD*( 1) C 2 - C 3 ( 50.14%) 0.7081* C 2 s( 37.27%)p 1.68( 62.68%)d 0.00( 0.04%) 0.0000 0.6101 -0.0221 0.0024 0.6906 0.0348 -0.3854 -0.0129 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0084 -0.0121 ( 49.86%) -0.7061* C 3 s( 39.59%)p 1.53( 60.37%)d 0.00( 0.04%) -0.0000 0.6289 -0.0177 0.0014 -0.6738 -0.0145 0.3856 0.0285 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0093 -0.0112 99. (0.08026) BD*( 2) C 2 - C 3 ( 51.54%) 0.7179* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0208 0.0000 0.0240 -0.0154 0.0000 0.0000 ( 48.46%) -0.6961* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0131 0.0000 -0.0237 0.0106 0.0000 0.0000 100. (0.05850) BD*( 1) C 2 - H 13 ( 36.99%) 0.6082* C 2 s( 33.00%)p 2.03( 66.95%)d 0.00( 0.04%) -0.0001 0.5742 0.0175 -0.0008 -0.7211 -0.0017 -0.3853 0.0326 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 0.0084 -0.0120 ( 63.01%) -0.7938* H 13 s(100.00%) 1.0000 -0.0017 101. (0.02315) BD*( 1) C 3 - C 4 ( 50.07%) 0.7076* C 3 s( 30.61%)p 2.27( 69.36%)d 0.00( 0.04%) -0.0001 0.5532 0.0026 -0.0001 0.0400 0.0314 -0.8312 0.0033 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0161 -0.0113 ( 49.93%) -0.7066* C 4 s( 30.85%)p 2.24( 69.11%)d 0.00( 0.04%) -0.0001 0.5554 0.0057 0.0009 0.0381 0.0327 0.8298 -0.0007 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0158 -0.0115 102. (0.01688) BD*( 1) C 3 - H 12 ( 38.59%) 0.6212* C 3 s( 29.79%)p 2.35( 70.15%)d 0.00( 0.06%) 0.0003 -0.5457 -0.0124 0.0012 -0.7365 0.0061 -0.3984 0.0139 -0.0000 -0.0000 -0.0180 -0.0000 -0.0000 -0.0094 0.0129 ( 61.41%) -0.7837* H 12 s(100.00%) -1.0000 -0.0029 103. (0.01192) BD*( 1) C 4 - C 5 ( 49.80%) 0.7057* C 4 s( 39.42%)p 1.54( 60.53%)d 0.00( 0.04%) -0.0000 -0.6276 0.0194 -0.0002 0.6729 0.0125 0.3886 0.0385 -0.0000 -0.0000 -0.0140 -0.0000 -0.0000 -0.0101 0.0111 ( 50.20%) -0.7085* C 5 s( 39.09%)p 1.56( 60.86%)d 0.00( 0.04%) -0.0001 -0.6250 0.0178 -0.0020 -0.6759 -0.0412 -0.3873 0.0066 -0.0000 -0.0000 -0.0163 -0.0000 -0.0000 -0.0068 0.0117 104. (0.08482) BD*( 2) C 4 - C 5 ( 50.42%) 0.7101* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0148 0.0000 -0.0241 -0.0127 0.0000 0.0000 ( 49.58%) -0.7041* C 5 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0224 0.0000 0.0230 0.0141 0.0000 0.0000 105. (0.01318) BD*( 1) C 4 - H 11 ( 38.38%) 0.6195* C 4 s( 29.70%)p 2.37( 70.24%)d 0.00( 0.06%) 0.0003 -0.5448 -0.0121 0.0009 -0.7373 0.0105 0.3982 -0.0104 -0.0000 -0.0000 0.0183 -0.0000 -0.0000 -0.0090 0.0127 ( 61.62%) -0.7850* H 11 s(100.00%) -1.0000 -0.0016 106. (0.01423) BD*( 1) C 5 - C 6 ( 51.57%) 0.7181* C 5 s( 30.56%)p 2.27( 69.40%)d 0.00( 0.04%) -0.0002 0.5528 0.0020 -0.0000 -0.7346 -0.0183 0.3918 -0.0237 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0053 -0.0113 ( 48.43%) -0.6959* C 6 s( 26.10%)p 2.83( 73.86%)d 0.00( 0.04%) 0.0002 0.5108 -0.0081 0.0015 0.7418 -0.0030 -0.4331 -0.0284 -0.0000 -0.0000 -0.0136 0.0000 -0.0000 0.0101 -0.0099 107. (0.01449) BD*( 1) C 5 - H 10 ( 38.39%) 0.6196* C 5 s( 30.33%)p 2.30( 69.62%)d 0.00( 0.05%) -0.0003 0.5505 0.0136 -0.0016 -0.0305 -0.0038 -0.8337 0.0123 -0.0000 -0.0000 -0.0014 -0.0000 -0.0000 -0.0198 -0.0122 ( 61.61%) -0.7849* H 10 s(100.00%) 1.0000 0.0019 108. (0.01591) BD*( 1) C 6 - H 7 ( 37.63%) 0.6135* C 6 s( 23.10%)p 3.33( 76.85%)d 0.00( 0.06%) -0.0001 0.4803 -0.0157 -0.0002 -0.6640 -0.0008 -0.5720 0.0196 -0.0000 -0.0000 0.0204 0.0000 -0.0000 0.0039 -0.0112 ( 62.37%) -0.7897* H 7 s(100.00%) 1.0000 0.0025 109. (0.01401) BD*( 1) C 6 - H 8 ( 37.54%) 0.6127* C 6 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.07%) 0.0001 0.5032 0.0106 -0.0005 -0.0603 -0.0296 0.4913 -0.0232 0.7066 0.0148 -0.0010 0.0004 0.0221 -0.0107 0.0110 ( 62.46%) -0.7903* H 8 s(100.00%) 1.0000 0.0037 110. (0.01401) BD*( 1) C 6 - H 9 ( 37.54%) 0.6127* C 6 s( 25.34%)p 2.94( 74.59%)d 0.00( 0.07%) 0.0001 0.5032 0.0106 -0.0005 -0.0603 -0.0296 0.4913 -0.0232 -0.7066 -0.0148 -0.0010 -0.0004 -0.0221 -0.0107 0.0110 ( 62.46%) -0.7903* H 9 s(100.00%) 1.0000 0.0037 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 270.0 -- -- -- 90.0 92.0 2.0 2. BD ( 1) C 1 - H 14 90.0 160.5 90.0 158.9 1.7 -- -- -- 3. BD ( 1) C 1 - H 15 35.3 35.3 35.7 37.4 1.3 -- -- -- 4. BD ( 1) C 1 - H 16 144.7 35.3 144.3 37.4 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 330.0 90.0 331.2 1.2 90.0 149.0 1.0 6. BD ( 2) C 2 - C 3 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - H 13 90.0 210.0 90.0 206.0 4.0 -- -- -- 8. BD ( 1) C 3 - C 4 90.0 270.0 90.0 274.9 4.9 90.0 85.1 4.9 9. BD ( 1) C 3 - H 12 90.0 30.0 90.0 27.8 2.2 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 210.0 90.0 211.9 1.9 90.0 28.0 2.0 11. BD ( 2) C 4 - C 5 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 4 - H 11 90.0 330.0 90.0 331.9 1.9 -- -- -- 13. BD ( 1) C 5 - C 6 90.0 150.0 90.0 153.9 3.9 90.0 328.0 2.0 14. BD ( 1) C 5 - H 10 90.0 270.0 90.0 267.6 2.4 -- -- -- 16. BD ( 1) C 6 - H 8 35.3 95.3 33.5 100.9 3.6 -- -- -- 17. BD ( 1) C 6 - H 9 144.7 95.3 146.5 100.9 3.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 44. RY*( 1) C 3 2.06 1.81 0.055 1. BD ( 1) C 1 - C 2 / 98. BD*( 1) C 2 - C 3 2.40 1.30 0.050 1. BD ( 1) C 1 - C 2 /101. BD*( 1) C 3 - C 4 4.91 1.00 0.063 2. BD ( 1) C 1 - H 14 / 98. BD*( 1) C 2 - C 3 2.94 1.22 0.054 3. BD ( 1) C 1 - H 15 / 36. RY*( 3) C 2 0.82 1.31 0.029 3. BD ( 1) C 1 - H 15 / 99. BD*( 2) C 2 - C 3 2.46 0.57 0.034 3. BD ( 1) C 1 - H 15 /100. BD*( 1) C 2 - H 13 1.16 1.03 0.031 4. BD ( 1) C 1 - H 16 / 36. RY*( 3) C 2 0.82 1.31 0.029 4. BD ( 1) C 1 - H 16 / 99. BD*( 2) C 2 - C 3 2.46 0.57 0.034 4. BD ( 1) C 1 - H 16 /100. BD*( 1) C 2 - H 13 1.16 1.03 0.031 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 0.92 1.58 0.034 5. BD ( 1) C 2 - C 3 / 54. RY*( 1) C 4 0.97 1.95 0.039 5. BD ( 1) C 2 - C 3 / 55. RY*( 2) C 4 0.65 1.50 0.028 5. BD ( 1) C 2 - C 3 / 94. BD*( 1) C 1 - C 2 1.67 1.15 0.039 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 2 - H 13 2.74 1.28 0.053 5. BD ( 1) C 2 - C 3 /101. BD*( 1) C 3 - C 4 1.74 1.16 0.040 5. BD ( 1) C 2 - C 3 /102. BD*( 1) C 3 - H 12 1.96 1.22 0.044 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 4 - H 11 1.11 1.22 0.033 6. BD ( 2) C 2 - C 3 / 25. RY*( 2) C 1 0.58 1.66 0.028 6. BD ( 2) C 2 - C 3 / 56. RY*( 3) C 4 0.58 2.00 0.031 6. BD ( 2) C 2 - C 3 / 96. BD*( 1) C 1 - H 15 1.57 0.72 0.031 6. BD ( 2) C 2 - C 3 / 97. BD*( 1) C 1 - H 16 1.57 0.72 0.031 6. BD ( 2) C 2 - C 3 /104. BD*( 2) C 4 - C 5 10.39 0.33 0.052 6. BD ( 2) C 2 - C 3 /109. BD*( 1) C 6 - H 8 0.51 0.69 0.017 6. BD ( 2) C 2 - C 3 /110. BD*( 1) C 6 - H 9 0.51 0.69 0.017 7. BD ( 1) C 2 - H 13 / 24. RY*( 1) C 1 0.70 1.35 0.028 7. BD ( 1) C 2 - H 13 / 44. RY*( 1) C 3 0.95 1.75 0.037 7. BD ( 1) C 2 - H 13 / 45. RY*( 2) C 3 0.95 1.30 0.032 7. BD ( 1) C 2 - H 13 / 85. RY*( 1) H 8 0.51 1.23 0.023 7. BD ( 1) C 2 - H 13 / 86. RY*( 1) H 9 0.51 1.23 0.023 7. BD ( 1) C 2 - H 13 / 96. BD*( 1) C 1 - H 15 0.54 0.98 0.021 7. BD ( 1) C 2 - H 13 / 97. BD*( 1) C 1 - H 16 0.54 0.98 0.021 7. BD ( 1) C 2 - H 13 / 98. BD*( 1) C 2 - C 3 3.33 1.24 0.058 7. BD ( 1) C 2 - H 13 /102. BD*( 1) C 3 - H 12 4.84 0.99 0.062 7. BD ( 1) C 2 - H 13 /108. BD*( 1) C 6 - H 7 5.70 0.98 0.067 8. BD ( 1) C 3 - C 4 / 34. RY*( 1) C 2 1.36 1.79 0.044 8. BD ( 1) C 3 - C 4 / 35. RY*( 2) C 2 0.68 1.39 0.027 8. BD ( 1) C 3 - C 4 / 65. RY*( 2) C 5 2.00 1.34 0.046 8. BD ( 1) C 3 - C 4 / 94. BD*( 1) C 1 - C 2 4.58 0.99 0.060 8. BD ( 1) C 3 - C 4 / 98. BD*( 1) C 2 - C 3 2.11 1.31 0.047 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 4 - C 5 2.15 1.31 0.048 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 5 - H 10 3.65 1.06 0.056 9. BD ( 1) C 3 - H 12 / 34. RY*( 1) C 2 0.93 1.71 0.036 9. BD ( 1) C 3 - H 12 / 35. RY*( 2) C 2 0.77 1.31 0.028 9. BD ( 1) C 3 - H 12 / 54. RY*( 1) C 4 0.75 1.72 0.032 9. BD ( 1) C 3 - H 12 / 98. BD*( 1) C 2 - C 3 2.30 1.23 0.048 9. BD ( 1) C 3 - H 12 /100. BD*( 1) C 2 - H 13 4.80 1.05 0.064 9. BD ( 1) C 3 - H 12 /103. BD*( 1) C 4 - C 5 1.52 1.23 0.039 10. BD ( 1) C 4 - C 5 / 45. RY*( 2) C 3 1.31 1.54 0.040 10. BD ( 1) C 4 - C 5 / 74. RY*( 1) C 6 1.57 2.11 0.051 10. BD ( 1) C 4 - C 5 /101. BD*( 1) C 3 - C 4 1.82 1.17 0.041 10. BD ( 1) C 4 - C 5 /102. BD*( 1) C 3 - H 12 1.07 1.22 0.032 10. BD ( 1) C 4 - C 5 /105. BD*( 1) C 4 - H 11 1.92 1.22 0.043 10. BD ( 1) C 4 - C 5 /106. BD*( 1) C 5 - C 6 1.40 1.13 0.036 10. BD ( 1) C 4 - C 5 /107. BD*( 1) C 5 - H 10 1.70 1.22 0.041 10. BD ( 1) C 4 - C 5 /108. BD*( 1) C 6 - H 7 0.60 1.22 0.024 11. BD ( 2) C 4 - C 5 / 46. RY*( 3) C 3 0.63 1.81 0.031 11. BD ( 2) C 4 - C 5 / 99. BD*( 2) C 2 - C 3 8.63 0.34 0.048 11. BD ( 2) C 4 - C 5 /109. BD*( 1) C 6 - H 8 1.91 0.70 0.033 11. BD ( 2) C 4 - C 5 /110. BD*( 1) C 6 - H 9 1.91 0.70 0.033 12. BD ( 1) C 4 - H 11 / 44. RY*( 1) C 3 0.63 1.75 0.030 12. BD ( 1) C 4 - H 11 / 64. RY*( 1) C 5 1.48 1.69 0.045 12. BD ( 1) C 4 - H 11 / 98. BD*( 1) C 2 - C 3 1.57 1.24 0.039 12. BD ( 1) C 4 - H 11 /103. BD*( 1) C 4 - C 5 2.00 1.24 0.044 12. BD ( 1) C 4 - H 11 /106. BD*( 1) C 5 - C 6 5.96 0.90 0.065 13. BD ( 1) C 5 - C 6 / 55. RY*( 2) C 4 2.16 1.36 0.048 13. BD ( 1) C 5 - C 6 /103. BD*( 1) C 4 - C 5 2.11 1.32 0.047 13. BD ( 1) C 5 - C 6 /105. BD*( 1) C 4 - H 11 3.93 1.07 0.058 13. BD ( 1) C 5 - C 6 /108. BD*( 1) C 6 - H 7 0.80 1.06 0.026 14. BD ( 1) C 5 - H 10 / 54. RY*( 1) C 4 1.56 1.73 0.047 14. BD ( 1) C 5 - H 10 / 74. RY*( 1) C 6 0.76 1.87 0.034 14. BD ( 1) C 5 - H 10 /101. BD*( 1) C 3 - C 4 5.74 0.93 0.065 14. BD ( 1) C 5 - H 10 /103. BD*( 1) C 4 - C 5 1.95 1.24 0.044 14. BD ( 1) C 5 - H 10 /109. BD*( 1) C 6 - H 8 0.54 0.94 0.020 14. BD ( 1) C 5 - H 10 /110. BD*( 1) C 6 - H 9 0.54 0.94 0.020 15. BD ( 1) C 6 - H 7 / 64. RY*( 1) C 5 0.62 1.68 0.029 15. BD ( 1) C 6 - H 7 / 90. RY*( 1) H 13 0.55 1.30 0.024 15. BD ( 1) C 6 - H 7 /103. BD*( 1) C 4 - C 5 2.72 1.22 0.052 15. BD ( 1) C 6 - H 7 /106. BD*( 1) C 5 - C 6 0.54 0.89 0.020 16. BD ( 1) C 6 - H 8 / 66. RY*( 3) C 5 0.81 1.29 0.029 16. BD ( 1) C 6 - H 8 / 90. RY*( 1) H 13 1.70 1.30 0.043 16. BD ( 1) C 6 - H 8 / 94. BD*( 1) C 1 - C 2 0.65 0.92 0.022 16. BD ( 1) C 6 - H 8 / 99. BD*( 2) C 2 - C 3 0.57 0.58 0.016 16. BD ( 1) C 6 - H 8 /100. BD*( 1) C 2 - H 13 16.91 1.05 0.119 16. BD ( 1) C 6 - H 8 /104. BD*( 2) C 4 - C 5 2.37 0.58 0.033 16. BD ( 1) C 6 - H 8 /107. BD*( 1) C 5 - H 10 1.16 0.99 0.030 17. BD ( 1) C 6 - H 9 / 66. RY*( 3) C 5 0.81 1.29 0.029 17. BD ( 1) C 6 - H 9 / 90. RY*( 1) H 13 1.70 1.30 0.043 17. BD ( 1) C 6 - H 9 / 94. BD*( 1) C 1 - C 2 0.65 0.92 0.022 17. BD ( 1) C 6 - H 9 / 99. BD*( 2) C 2 - C 3 0.57 0.58 0.016 17. BD ( 1) C 6 - H 9 /100. BD*( 1) C 2 - H 13 16.91 1.05 0.119 17. BD ( 1) C 6 - H 9 /104. BD*( 2) C 4 - C 5 2.37 0.58 0.033 17. BD ( 1) C 6 - H 9 /107. BD*( 1) C 5 - H 10 1.16 0.99 0.030 18. CR ( 1) C 1 / 37. RY*( 4) C 2 0.65 11.10 0.076 19. CR ( 1) C 2 / 26. RY*( 3) C 1 0.98 10.75 0.091 19. CR ( 1) C 2 / 45. RY*( 2) C 3 3.16 10.80 0.165 19. CR ( 1) C 2 / 90. RY*( 1) H 13 0.98 10.81 0.092 19. CR ( 1) C 2 / 98. BD*( 1) C 2 - C 3 1.54 10.73 0.115 19. CR ( 1) C 2 /101. BD*( 1) C 3 - C 4 0.96 10.43 0.090 19. CR ( 1) C 2 /102. BD*( 1) C 3 - H 12 0.93 10.49 0.089 20. CR ( 1) C 3 / 35. RY*( 2) C 2 3.67 10.83 0.178 20. CR ( 1) C 3 / 55. RY*( 2) C 4 0.79 10.80 0.083 20. CR ( 1) C 3 / 94. BD*( 1) C 1 - C 2 0.95 10.44 0.089 20. CR ( 1) C 3 / 98. BD*( 1) C 2 - C 3 1.83 10.76 0.125 20. CR ( 1) C 3 /100. BD*( 1) C 2 - H 13 1.03 10.57 0.095 21. CR ( 1) C 4 / 64. RY*( 1) C 5 0.77 11.22 0.083 21. CR ( 1) C 4 / 65. RY*( 2) C 5 2.78 10.79 0.155 21. CR ( 1) C 4 /103. BD*( 1) C 4 - C 5 1.73 10.76 0.122 21. CR ( 1) C 4 /106. BD*( 1) C 5 - C 6 0.94 10.42 0.089 21. CR ( 1) C 4 /107. BD*( 1) C 5 - H 10 0.85 10.52 0.085 22. CR ( 1) C 5 / 54. RY*( 1) C 4 0.84 11.25 0.087 22. CR ( 1) C 5 / 55. RY*( 2) C 4 2.52 10.81 0.147 22. CR ( 1) C 5 / 77. RY*( 4) C 6 0.68 11.30 0.078 22. CR ( 1) C 5 /101. BD*( 1) C 3 - C 4 1.00 10.46 0.092 22. CR ( 1) C 5 /103. BD*( 1) C 4 - C 5 1.70 10.76 0.121 22. CR ( 1) C 5 /105. BD*( 1) C 4 - H 11 0.87 10.52 0.085 23. CR ( 1) C 6 / 65. RY*( 2) C 5 0.68 10.81 0.076 23. CR ( 1) C 6 / 85. RY*( 1) H 8 0.50 10.77 0.066 23. CR ( 1) C 6 / 86. RY*( 1) H 9 0.50 10.77 0.066 23. CR ( 1) C 6 /100. BD*( 1) C 2 - H 13 0.88 10.59 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98261 -0.57019 101(v),98(g),44(v) 2. BD ( 1) C 1 - H 14 1.99357 -0.48932 98(v) 3. BD ( 1) C 1 - H 15 1.98500 -0.48975 99(v),100(v),36(v) 4. BD ( 1) C 1 - H 16 1.98500 -0.48975 99(v),100(v),36(v) 5. BD ( 1) C 2 - C 3 1.98440 -0.73340 100(g),102(g),101(g),94(g) 105(v),54(v),24(v),55(v) 6. BD ( 2) C 2 - C 3 1.92035 -0.25294 104(v),96(v),97(v),56(v) 25(v),109(r),110(r) 7. BD ( 1) C 2 - H 13 1.96211 -0.50796 108(r),102(v),98(g),45(v) 44(v),24(v),96(v),97(v) 85(r),86(r) 8. BD ( 1) C 3 - C 4 1.97589 -0.58095 94(v),107(v),103(g),98(g) 65(v),34(v),35(v) 9. BD ( 1) C 3 - H 12 1.98427 -0.50325 100(v),98(g),103(v),34(v) 35(v),54(v) 10. BD ( 1) C 4 - C 5 1.98586 -0.74115 105(g),101(g),107(g),74(v) 106(g),45(v),102(v),108(v) 11. BD ( 2) C 4 - C 5 1.93173 -0.25830 99(v),109(v),110(v),46(v) 12. BD ( 1) C 4 - H 11 1.98132 -0.50522 106(v),103(g),98(v),64(v) 44(v) 13. BD ( 1) C 5 - C 6 1.98608 -0.58622 105(v),55(v),103(g),108(g) 14. BD ( 1) C 5 - H 10 1.98102 -0.50750 101(v),103(g),54(v),74(v) 109(v),110(v) 15. BD ( 1) C 6 - H 7 1.99011 -0.49432 103(v),64(v),90(r),106(g) 16. BD ( 1) C 6 - H 8 1.95482 -0.50322 100(r),104(v),90(r),107(v) 66(v),94(r),99(r) 17. BD ( 1) C 6 - H 9 1.95482 -0.50322 100(r),104(v),90(r),107(v) 66(v),94(r),99(r) 18. CR ( 1) C 1 1.99945 -10.04270 37(v) 19. CR ( 1) C 2 1.99896 -10.00424 45(v),98(g),90(v),26(v) 101(v),102(v) 20. CR ( 1) C 3 1.99885 -10.02674 35(v),98(g),100(v),94(v) 55(v) 21. CR ( 1) C 4 1.99889 -10.03307 65(v),103(g),106(v),107(v) 64(v) 22. CR ( 1) C 5 1.99893 -10.03386 55(v),103(g),101(v),105(v) 54(v),77(v) 23. CR ( 1) C 6 1.99940 -10.04979 100(r),65(v),85(v),86(v) 24. RY*( 1) C 1 0.00297 0.84240 25. RY*( 2) C 1 0.00064 1.41109 26. RY*( 3) C 1 0.00043 0.74439 27. RY*( 4) C 1 0.00003 1.70249 28. RY*( 5) C 1 0.00002 1.20672 29. RY*( 6) C 1 0.00000 1.89354 30. RY*( 7) C 1 0.00000 1.98755 31. RY*( 8) C 1 0.00000 4.14274 32. RY*( 9) C 1 0.00001 1.71048 33. RY*( 10) C 1 0.00000 2.10248 34. RY*( 1) C 2 0.00347 1.20568 35. RY*( 2) C 2 0.00226 0.80515 36. RY*( 3) C 2 0.00193 0.82232 37. RY*( 4) C 2 0.00061 1.06170 38. RY*( 5) C 2 0.00020 2.42631 39. RY*( 6) C 2 0.00013 1.88986 40. RY*( 7) C 2 0.00007 1.77301 41. RY*( 8) C 2 0.00006 2.43728 42. RY*( 9) C 2 0.00001 3.92476 43. RY*( 10) C 2 0.00001 2.22978 44. RY*( 1) C 3 0.00558 1.24237 45. RY*( 2) C 3 0.00324 0.79689 46. RY*( 3) C 3 0.00052 1.54943 47. RY*( 4) C 3 0.00030 0.99194 48. RY*( 5) C 3 0.00010 2.51415 49. RY*( 6) C 3 0.00006 1.01837 50. RY*( 7) C 3 0.00003 3.35143 51. RY*( 8) C 3 0.00003 2.33200 52. RY*( 9) C 3 0.00000 1.84583 53. RY*( 10) C 3 0.00001 2.85849 54. RY*( 1) C 4 0.00493 1.21910 55. RY*( 2) C 4 0.00289 0.77159 56. RY*( 3) C 4 0.00055 1.74588 57. RY*( 4) C 4 0.00020 1.19496 58. RY*( 5) C 4 0.00011 2.26443 59. RY*( 6) C 4 0.00003 1.13233 60. RY*( 7) C 4 0.00003 3.22569 61. RY*( 8) C 4 0.00001 3.18690 62. RY*( 9) C 4 0.00001 2.14066 63. RY*( 10) C 4 0.00000 1.51743 64. RY*( 1) C 5 0.00411 1.18479 65. RY*( 2) C 5 0.00269 0.75587 66. RY*( 3) C 5 0.00173 0.79017 67. RY*( 4) C 5 0.00046 1.19955 68. RY*( 5) C 5 0.00013 2.44007 69. RY*( 6) C 5 0.00008 1.88906 70. RY*( 7) C 5 0.00002 3.64451 71. RY*( 8) C 5 0.00000 1.72174 72. RY*( 9) C 5 0.00000 2.36470 73. RY*( 10) C 5 0.00001 2.31048 74. RY*( 1) C 6 0.00303 1.36447 75. RY*( 2) C 6 0.00074 1.32462 76. RY*( 3) C 6 0.00049 1.77537 77. RY*( 4) C 6 0.00039 1.26433 78. RY*( 5) C 6 0.00006 2.14907 79. RY*( 6) C 6 0.00004 1.31723 80. RY*( 7) C 6 0.00002 2.30298 81. RY*( 8) C 6 0.00000 1.46095 82. RY*( 9) C 6 0.00000 1.47523 83. RY*( 10) C 6 0.00000 3.83221 84. RY*( 1) H 7 0.00116 0.61745 85. RY*( 1) H 8 0.00228 0.71913 86. RY*( 1) H 9 0.00228 0.71913 87. RY*( 1) H 10 0.00097 0.58344 88. RY*( 1) H 11 0.00102 0.57941 89. RY*( 1) H 12 0.00136 0.59340 90. RY*( 1) H 13 0.00123 0.80131 91. RY*( 1) H 14 0.00078 0.64714 92. RY*( 1) H 15 0.00103 0.65283 93. RY*( 1) H 16 0.00103 0.65283 94. BD*( 1) C 1 - C 2 0.01498 0.41297 95. BD*( 1) C 1 - H 14 0.00339 0.46970 96. BD*( 1) C 1 - H 15 0.00692 0.46824 97. BD*( 1) C 1 - H 16 0.00692 0.46824 98. BD*( 1) C 2 - C 3 0.01441 0.73064 99. BD*( 2) C 2 - C 3 0.08026 0.08122 100. BD*( 1) C 2 - H 13 0.05850 0.54209 101. BD*( 1) C 3 - C 4 0.02315 0.42652 102. BD*( 1) C 3 - H 12 0.01688 0.48182 103. BD*( 1) C 4 - C 5 0.01192 0.72995 104. BD*( 2) C 4 - C 5 0.08482 0.07690 105. BD*( 1) C 4 - H 11 0.01318 0.48192 106. BD*( 1) C 5 - C 6 0.01423 0.39071 107. BD*( 1) C 5 - H 10 0.01449 0.48253 108. BD*( 1) C 6 - H 7 0.01591 0.47518 109. BD*( 1) C 6 - H 8 0.01401 0.43726 110. BD*( 1) C 6 - H 9 0.01401 0.43726 ------------------------------- Total Lewis 45.53342 ( 98.9857%) Valence non-Lewis 0.40796 ( 0.8869%) Rydberg non-Lewis 0.05862 ( 0.1274%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H10\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H10\\0,1\C\C,1,1.54\C,2,1.309,1,120.\C,3,1.54,2,120.,1,-180.,0\C,4, 1.309,3,120.,2,0.,0\C,5,1.54,4,120.,3,0.,0\H,6,1.09,5,109.47122063,4,- 180.,0\H,6,1.09,5,109.47122063,4,-60.,0\H,6,1.09,5,109.47122063,4,60., 0\H,5,1.09,6,120.,7,0.,0\H,4,1.09,3,120.,2,-180.,0\H,3,1.09,2,120.,1,0 .,0\H,2,1.09,1,120.,3,-180.,0\H,1,1.09,2,109.47122063,3,180.,0\H,1,1.0 9,2,109.47122063,3,-60.,0\H,1,1.09,2,109.47122063,3,60.,0\\Version=ES6 4L-G16RevB.01\State=1-A'\HF=-234.5462306\RMSD=8.381e-09\Dipole=-0.1572 447,0.,0.0088345\Quadrupole=1.1869155,-1.7387529,0.5518375,0.,-0.09257 06,0.\PG=CS [SG(C6H6),X(H4)]\\@ "IF I COULD JUST GET IT ON PAPER" LIFE AND INK, THEY RUN OUT AT THE SAME TIME, OR SO SAID MY OLD FRIEND THE SQUID. -- JIMMY BUFFETT, 1981 Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:36:04 2019.