Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610653/Gau-18984.inp" -scrdir="/scratch/webmo-5066/610653/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18985. 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; ----- C7H10 ----- 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 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 5 B12 4 A11 3 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52388 B2 1.33965 B3 1.52388 B4 1.54689 B5 1.54466 B6 1.54689 B7 1.09704 B8 1.09569 B9 1.09882 B10 1.09654 B11 1.09569 B12 1.09704 B13 1.09714 B14 1.08793 B15 1.08793 B16 1.09714 A1 94.58538 A2 94.58538 A3 119.49145 A4 104.02917 A5 119.49145 A6 110.31426 A7 112.92057 A8 109.44559 A9 113.20705 A10 112.92057 A11 110.31426 A12 115.24265 A13 133.57017 A14 133.57017 A15 115.24265 D1 0. D2 -105.945 D3 116.88943 D4 105.945 D5 0.88608 D6 120.86771 D7 79.31807 D8 -161.41722 D9 -120.86771 D10 -0.88608 D11 115.54969 D12 -179.62388 D13 179.62388 D14 -115.54969 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 1.523880 3 6 0 1.335358 0.000000 1.630977 4 6 0 1.578230 0.000000 0.126576 5 6 0 2.064764 -1.294656 -0.566263 6 6 0 0.917365 -1.654398 -1.535810 7 6 0 -0.369892 -1.294656 -0.761525 8 1 0 -0.615380 -2.095972 -0.053623 9 1 0 -1.234813 -1.168743 -1.422278 10 1 0 0.989579 -1.028730 -2.436217 11 1 0 0.944020 -2.699018 -1.868164 12 1 0 3.023938 -1.168743 -1.080720 13 1 0 2.194290 -2.095972 0.171716 14 1 0 2.075331 0.895327 -0.267105 15 1 0 2.019793 -0.005174 2.476624 16 1 0 -0.810463 -0.005174 2.249634 17 1 0 -0.428003 0.895327 -0.467876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523880 0.000000 3 C 2.107906 1.339646 0.000000 4 C 1.583298 2.107906 1.523880 0.000000 5 C 2.502007 3.210620 2.652552 1.546892 0.000000 6 C 2.436658 3.597262 3.597262 2.436658 1.544656 7 C 1.546892 2.652552 3.210620 2.502007 2.442474 8 H 2.185101 2.694496 3.322101 3.039325 2.843955 9 H 2.216663 3.401554 4.158618 3.417326 3.411133 10 H 2.823598 4.209504 4.209504 2.823598 2.173355 11 H 3.415539 4.436421 4.436421 3.415539 2.218839 12 H 3.417326 4.158618 3.401554 2.216663 1.095690 13 H 3.039325 3.322101 2.694496 2.185101 1.097040 14 H 2.275952 2.883789 2.225284 1.097135 2.210347 15 H 3.195819 2.233229 1.087932 2.391178 3.305140 16 H 2.391178 1.087932 2.233229 3.195819 4.225988 17 H 1.097135 2.225284 2.883789 2.275952 3.319578 6 7 8 9 10 6 C 0.000000 7 C 1.544656 0.000000 8 H 2.177423 1.097040 0.000000 9 H 2.209212 1.095690 1.765408 0.000000 10 H 1.098821 2.173355 3.064580 2.448590 0.000000 11 H 1.096541 2.218839 2.467377 2.699606 1.764830 12 H 2.209212 3.411133 3.893497 4.272426 2.448590 13 H 2.177423 2.843955 2.818692 3.893497 3.064580 14 H 3.074344 3.319578 4.029066 4.068398 3.096111 15 H 4.476038 4.225988 4.209242 5.210354 5.122989 16 H 4.476038 3.305140 3.116807 3.875164 5.122989 17 H 3.074344 2.210347 3.025655 2.412926 3.096111 11 12 13 14 15 11 H 0.000000 12 H 2.699606 0.000000 13 H 2.467377 1.765408 0.000000 14 H 4.094212 2.412926 3.025655 0.000000 15 H 5.224104 3.875164 3.116807 2.888259 0.000000 16 H 5.224104 5.210354 4.209242 3.933534 2.839344 17 H 4.094212 4.068398 4.029066 2.511372 3.933534 16 17 16 H 0.000000 17 H 2.888259 0.000000 Stoichiometry C7H10 Framework group CS[SG(CH2),X(C6H8)] Deg. of freedom 24 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 0.532098 -0.383888 0.791649 2 6 0 -0.225854 -1.700276 0.669823 3 6 0 -0.225854 -1.700276 -0.669823 4 6 0 0.532098 -0.383888 -0.791649 5 6 0 -0.225854 0.894329 -1.221237 6 6 0 -0.101145 1.831873 0.000000 7 6 0 -0.225854 0.894329 1.221237 8 1 0 -1.282176 0.665648 1.409346 9 1 0 0.177409 1.342362 2.136213 10 1 0 0.891795 2.302488 0.000000 11 1 0 -0.840057 2.642065 0.000000 12 1 0 0.177409 1.342362 -2.136213 13 1 0 -1.282176 0.665648 -1.409346 14 1 0 1.523641 -0.456121 -1.255686 15 1 0 -0.623646 -2.380779 -1.419672 16 1 0 -0.623646 -2.380779 1.419672 17 1 0 1.523641 -0.456121 1.255686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9684734 2.7962143 2.0788027 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 68 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 297.7323939796 Hartrees. NAtoms= 17 NActive= 17 NUniq= 10 SFac= 2.89D+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= 125 RedAO= T EigKep= 9.57D-04 NBF= 68 57 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 68 57 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') (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") (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=46541553. 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) = -272.703383863 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0100 ********************************************************************** 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') (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") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18265 -10.18250 -10.17990 -10.17906 -10.17642 Alpha occ. eigenvalues -- -10.17425 -10.17424 -0.86340 -0.77291 -0.70370 Alpha occ. eigenvalues -- -0.64052 -0.58962 -0.56507 -0.49875 -0.49578 Alpha occ. eigenvalues -- -0.46460 -0.43494 -0.40111 -0.39065 -0.33918 Alpha occ. eigenvalues -- -0.33553 -0.32773 -0.31883 -0.29864 -0.29280 Alpha occ. eigenvalues -- -0.23809 Alpha virt. eigenvalues -- 0.02344 0.09425 0.10563 0.14067 0.14830 Alpha virt. eigenvalues -- 0.15867 0.16044 0.17437 0.17720 0.17985 Alpha virt. eigenvalues -- 0.19584 0.20089 0.20943 0.24375 0.25932 Alpha virt. eigenvalues -- 0.28244 0.30918 0.33770 0.46337 0.50470 Alpha virt. eigenvalues -- 0.52343 0.54114 0.55074 0.56238 0.59799 Alpha virt. eigenvalues -- 0.61799 0.62378 0.64099 0.64365 0.65924 Alpha virt. eigenvalues -- 0.66607 0.67880 0.72960 0.75186 0.75906 Alpha virt. eigenvalues -- 0.81390 0.82757 0.84864 0.85572 0.86619 Alpha virt. eigenvalues -- 0.89126 0.89161 0.89489 0.91676 0.91684 Alpha virt. eigenvalues -- 0.95230 0.95272 0.96996 1.03255 1.08483 Alpha virt. eigenvalues -- 1.09463 1.18310 1.24971 1.30694 1.44547 Alpha virt. eigenvalues -- 1.50260 1.55148 1.56641 1.63321 1.65618 Alpha virt. eigenvalues -- 1.69885 1.72191 1.79052 1.81063 1.83615 Alpha virt. eigenvalues -- 1.87140 1.95493 1.98531 2.02139 2.04059 Alpha virt. eigenvalues -- 2.05809 2.07193 2.08310 2.10383 2.18719 Alpha virt. eigenvalues -- 2.24834 2.27106 2.32641 2.33780 2.37788 Alpha virt. eigenvalues -- 2.40311 2.44051 2.45433 2.51508 2.56399 Alpha virt. eigenvalues -- 2.63204 2.64131 2.66036 2.67235 2.82615 Alpha virt. eigenvalues -- 2.89331 2.94205 4.10650 4.21652 4.25414 Alpha virt. eigenvalues -- 4.38461 4.46607 4.57980 4.77892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18265 -10.18250 -10.17990 -10.17906 -10.17642 1 1 C 1S 0.70157 0.70210 -0.02870 -0.02256 -0.00028 2 2S 0.03548 0.03658 -0.00141 -0.00147 -0.00024 3 2PX -0.00022 -0.00023 0.00005 0.00006 -0.00004 4 2PY -0.00005 -0.00002 0.00010 0.00004 -0.00009 5 2PZ -0.00032 -0.00007 -0.00001 0.00007 -0.00005 6 3S -0.01146 -0.02713 0.00179 0.00730 0.00054 7 3PX 0.00210 0.00405 -0.00024 -0.00117 0.00031 8 3PY 0.00037 0.00083 -0.00144 -0.00303 0.00034 9 3PZ 0.00023 0.00573 -0.00011 -0.00214 0.00015 10 4XX -0.00612 -0.00580 0.00019 0.00000 -0.00010 11 4YY -0.00631 -0.00597 0.00002 -0.00015 0.00000 12 4ZZ -0.00649 -0.00588 0.00020 0.00005 -0.00004 13 4XY -0.00003 0.00002 -0.00010 -0.00010 -0.00003 14 4XZ 0.00011 -0.00001 0.00001 -0.00001 0.00001 15 4YZ -0.00003 0.00003 -0.00003 -0.00007 -0.00007 16 2 C 1S 0.02856 0.02231 0.70126 0.70190 -0.00013 17 2S 0.00117 0.00077 0.03457 0.03567 0.00000 18 2PX -0.00001 -0.00006 0.00008 0.00016 -0.00001 19 2PY 0.00004 -0.00003 0.00019 0.00030 0.00004 20 2PZ 0.00001 -0.00002 0.00011 -0.00038 -0.00005 21 3S 0.00318 0.01020 -0.00660 -0.02057 0.00023 22 3PX 0.00066 0.00208 -0.00064 -0.00222 0.00004 23 3PY 0.00164 0.00463 -0.00108 -0.00391 -0.00001 24 3PZ -0.00002 -0.00239 -0.00006 0.00600 0.00016 25 4XX -0.00052 -0.00051 -0.00681 -0.00648 0.00002 26 4YY -0.00042 -0.00042 -0.00674 -0.00641 0.00003 27 4ZZ -0.00032 -0.00035 -0.00662 -0.00609 0.00000 28 4XY -0.00010 -0.00012 0.00003 0.00006 0.00001 29 4XZ -0.00004 0.00004 -0.00008 -0.00012 -0.00001 30 4YZ -0.00008 0.00011 -0.00014 -0.00019 -0.00001 31 3 C 1S 0.02856 -0.02231 0.70126 -0.70190 -0.00013 32 2S 0.00117 -0.00077 0.03457 -0.03567 0.00000 33 2PX -0.00001 0.00006 0.00008 -0.00016 -0.00001 34 2PY 0.00004 0.00003 0.00019 -0.00030 0.00004 35 2PZ -0.00001 -0.00002 -0.00011 -0.00038 0.00005 36 3S 0.00318 -0.01020 -0.00660 0.02057 0.00023 37 3PX 0.00066 -0.00208 -0.00064 0.00222 0.00004 38 3PY 0.00164 -0.00463 -0.00108 0.00391 -0.00001 39 3PZ 0.00002 -0.00239 0.00006 0.00600 -0.00016 40 4XX -0.00052 0.00051 -0.00681 0.00648 0.00002 41 4YY -0.00042 0.00042 -0.00674 0.00641 0.00003 42 4ZZ -0.00032 0.00035 -0.00662 0.00609 0.00000 43 4XY -0.00010 0.00012 0.00003 -0.00006 0.00001 44 4XZ 0.00004 0.00004 0.00008 -0.00012 0.00001 45 4YZ 0.00008 0.00011 0.00014 -0.00019 0.00001 46 4 C 1S 0.70157 -0.70210 -0.02870 0.02256 -0.00028 47 2S 0.03548 -0.03658 -0.00141 0.00147 -0.00024 48 2PX -0.00022 0.00023 0.00005 -0.00006 -0.00004 49 2PY -0.00005 0.00002 0.00010 -0.00004 -0.00009 50 2PZ 0.00032 -0.00007 0.00001 0.00007 0.00005 51 3S -0.01146 0.02713 0.00179 -0.00730 0.00054 52 3PX 0.00210 -0.00405 -0.00024 0.00117 0.00031 53 3PY 0.00037 -0.00083 -0.00144 0.00303 0.00034 54 3PZ -0.00023 0.00573 0.00011 -0.00214 -0.00015 55 4XX -0.00612 0.00580 0.00019 -0.00000 -0.00010 56 4YY -0.00631 0.00597 0.00002 0.00015 0.00000 57 4ZZ -0.00649 0.00588 0.00020 -0.00005 -0.00004 58 4XY -0.00003 -0.00002 -0.00010 0.00010 -0.00003 59 4XZ -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 60 4YZ 0.00003 0.00003 0.00003 -0.00007 0.00007 61 5 C 1S 0.00774 -0.00828 -0.00120 0.00136 0.04494 62 2S 0.00003 -0.00012 -0.00029 0.00037 0.00200 63 2PX 0.00005 -0.00012 0.00001 0.00001 -0.00002 64 2PY 0.00009 0.00019 0.00012 -0.00016 -0.00003 65 2PZ -0.00004 -0.00004 -0.00006 0.00013 -0.00002 66 3S 0.00379 -0.00552 0.00133 -0.00095 0.00420 67 3PX -0.00055 -0.00014 0.00020 -0.00041 0.00010 68 3PY -0.00180 0.00239 -0.00042 0.00069 0.00143 69 3PZ 0.00083 -0.00140 0.00070 -0.00056 0.00183 70 4XX -0.00030 0.00022 -0.00003 0.00006 -0.00051 71 4YY -0.00031 0.00020 -0.00003 0.00008 -0.00067 72 4ZZ -0.00020 0.00023 -0.00011 0.00013 -0.00070 73 4XY 0.00013 -0.00018 -0.00004 0.00004 0.00002 74 4XZ -0.00003 -0.00003 0.00005 -0.00003 -0.00002 75 4YZ -0.00001 0.00004 0.00001 0.00001 -0.00015 76 6 C 1S -0.00043 0.00000 0.00031 0.00000 0.99101 77 2S -0.00034 0.00000 0.00016 0.00000 0.05005 78 2PX -0.00012 0.00000 -0.00007 0.00000 0.00010 79 2PY 0.00012 0.00000 0.00002 0.00000 -0.00010 80 2PZ 0.00000 -0.00023 0.00000 -0.00005 0.00000 81 3S 0.00027 0.00000 -0.00125 0.00000 -0.01945 82 3PX 0.00142 0.00000 0.00043 0.00000 -0.00028 83 3PY -0.00020 0.00000 0.00063 0.00000 0.00188 84 3PZ 0.00000 0.00031 0.00000 0.00010 0.00000 85 4XX -0.00010 0.00000 0.00008 0.00000 -0.00875 86 4YY -0.00001 0.00000 -0.00005 0.00000 -0.00892 87 4ZZ -0.00006 0.00000 0.00006 0.00000 -0.00903 88 4XY -0.00011 0.00000 -0.00002 0.00000 -0.00007 89 4XZ 0.00000 0.00005 0.00000 -0.00003 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 91 7 C 1S 0.00774 0.00828 -0.00120 -0.00136 0.04494 92 2S 0.00003 0.00012 -0.00029 -0.00037 0.00200 93 2PX 0.00005 0.00012 0.00001 -0.00001 -0.00002 94 2PY 0.00009 -0.00019 0.00012 0.00016 -0.00003 95 2PZ 0.00004 -0.00004 0.00006 0.00013 0.00002 96 3S 0.00379 0.00552 0.00133 0.00095 0.00420 97 3PX -0.00055 0.00014 0.00020 0.00041 0.00010 98 3PY -0.00180 -0.00239 -0.00042 -0.00069 0.00143 99 3PZ -0.00083 -0.00140 -0.00070 -0.00056 -0.00183 100 4XX -0.00030 -0.00022 -0.00003 -0.00006 -0.00051 101 4YY -0.00031 -0.00020 -0.00003 -0.00008 -0.00067 102 4ZZ -0.00020 -0.00023 -0.00011 -0.00013 -0.00070 103 4XY 0.00013 0.00018 -0.00004 -0.00004 0.00002 104 4XZ 0.00003 -0.00003 -0.00005 -0.00003 0.00002 105 4YZ 0.00001 0.00004 -0.00001 0.00001 0.00015 106 8 H 1S -0.00027 -0.00031 -0.00019 -0.00016 -0.00022 107 2S -0.00075 -0.00052 0.00031 0.00039 0.00015 108 9 H 1S -0.00004 -0.00008 0.00004 0.00004 -0.00017 109 2S 0.00035 0.00012 0.00012 0.00027 0.00002 110 10 H 1S -0.00016 0.00000 -0.00002 0.00000 0.00008 111 2S -0.00062 0.00000 -0.00016 0.00000 0.00296 112 11 H 1S 0.00006 0.00000 0.00005 0.00000 -0.00004 113 2S 0.00071 0.00000 0.00014 0.00000 0.00246 114 12 H 1S -0.00004 0.00008 0.00004 -0.00004 -0.00017 115 2S 0.00035 -0.00012 0.00012 -0.00027 0.00002 116 13 H 1S -0.00027 0.00031 -0.00019 0.00016 -0.00022 117 2S -0.00075 0.00052 0.00031 -0.00039 0.00015 118 14 H 1S -0.00031 -0.00019 -0.00013 0.00021 -0.00004 119 2S 0.00127 -0.00104 0.00003 -0.00021 -0.00036 120 15 H 1S -0.00011 -0.00006 -0.00045 0.00048 -0.00004 121 2S 0.00027 -0.00101 0.00100 0.00020 -0.00007 122 16 H 1S -0.00011 0.00006 -0.00045 -0.00048 -0.00004 123 2S 0.00027 0.00101 0.00100 -0.00020 -0.00007 124 17 H 1S -0.00031 0.00019 -0.00013 -0.00021 -0.00004 125 2S 0.00127 0.00104 0.00003 0.00021 -0.00036 6 7 8 9 10 O O O O O Eigenvalues -- -10.17425 -10.17424 -0.86340 -0.77291 -0.70370 1 1 C 1S 0.00850 -0.00801 -0.10428 0.00846 0.08100 2 2S 0.00055 -0.00069 0.19445 -0.01757 -0.15878 3 2PX -0.00004 0.00012 -0.03456 0.00272 0.02605 4 2PY -0.00001 0.00001 -0.02340 0.09543 -0.03281 5 2PZ 0.00009 0.00007 -0.05589 0.02704 -0.06755 6 3S -0.00324 0.00349 0.14139 -0.01388 -0.13203 7 3PX 0.00078 -0.00113 -0.01092 0.00082 0.00203 8 3PY -0.00298 0.00134 -0.00506 0.01826 -0.01167 9 3PZ -0.00069 0.00043 -0.01418 0.00575 -0.01459 10 4XX 0.00003 -0.00010 -0.00345 0.00047 -0.00218 11 4YY 0.00019 -0.00018 0.00123 0.00082 -0.00414 12 4ZZ 0.00006 -0.00009 0.00179 -0.00106 0.01037 13 4XY -0.00006 0.00009 0.00183 -0.00815 0.00389 14 4XZ -0.00004 0.00005 0.00484 -0.00248 -0.00058 15 4YZ 0.00006 -0.00005 0.00506 -0.00401 -0.00372 16 2 C 1S -0.00094 0.00079 -0.09386 0.08465 0.03234 17 2S 0.00034 -0.00007 0.17933 -0.16441 -0.06148 18 2PX 0.00004 -0.00003 0.02944 -0.01561 -0.01235 19 2PY 0.00014 -0.00016 0.05575 -0.01538 -0.02907 20 2PZ 0.00004 0.00007 -0.06741 0.06867 -0.03648 21 3S -0.00378 -0.00012 0.10356 -0.11474 -0.06835 22 3PX -0.00098 0.00021 0.00030 -0.00140 -0.00557 23 3PY -0.00151 0.00011 0.00020 0.00009 -0.01282 24 3PZ 0.00177 -0.00033 0.00026 0.00386 -0.00076 25 4XX 0.00013 -0.00006 -0.00656 0.00627 0.00132 26 4YY 0.00010 -0.00014 0.00072 0.00394 -0.00393 27 4ZZ 0.00012 -0.00009 0.00293 -0.00414 0.00370 28 4XY -0.00005 0.00002 0.00692 -0.00407 -0.00418 29 4XZ 0.00001 0.00000 -0.00288 0.00278 -0.00002 30 4YZ 0.00005 0.00004 -0.00525 0.00431 -0.00068 31 3 C 1S 0.00094 0.00079 -0.09386 0.08465 -0.03234 32 2S -0.00034 -0.00007 0.17933 -0.16441 0.06148 33 2PX -0.00004 -0.00003 0.02944 -0.01561 0.01235 34 2PY -0.00014 -0.00016 0.05575 -0.01538 0.02907 35 2PZ 0.00004 -0.00007 0.06741 -0.06867 -0.03648 36 3S 0.00378 -0.00012 0.10356 -0.11474 0.06835 37 3PX 0.00098 0.00021 0.00030 -0.00140 0.00557 38 3PY 0.00151 0.00011 0.00020 0.00009 0.01282 39 3PZ 0.00177 0.00033 -0.00026 -0.00386 -0.00076 40 4XX -0.00013 -0.00006 -0.00656 0.00627 -0.00132 41 4YY -0.00010 -0.00014 0.00072 0.00394 0.00393 42 4ZZ -0.00012 -0.00009 0.00293 -0.00414 -0.00370 43 4XY 0.00005 0.00002 0.00692 -0.00407 0.00418 44 4XZ 0.00001 -0.00000 0.00288 -0.00278 -0.00002 45 4YZ 0.00005 -0.00004 0.00525 -0.00431 -0.00068 46 4 C 1S -0.00850 -0.00801 -0.10428 0.00846 -0.08100 47 2S -0.00055 -0.00069 0.19445 -0.01757 0.15878 48 2PX 0.00004 0.00012 -0.03456 0.00272 -0.02605 49 2PY 0.00001 0.00001 -0.02340 0.09543 0.03281 50 2PZ 0.00009 -0.00007 0.05589 -0.02704 -0.06755 51 3S 0.00324 0.00349 0.14139 -0.01388 0.13203 52 3PX -0.00078 -0.00113 -0.01092 0.00082 -0.00203 53 3PY 0.00298 0.00134 -0.00506 0.01826 0.01167 54 3PZ -0.00069 -0.00043 0.01418 -0.00575 -0.01459 55 4XX -0.00003 -0.00010 -0.00345 0.00047 0.00218 56 4YY -0.00019 -0.00018 0.00123 0.00082 0.00414 57 4ZZ -0.00006 -0.00009 0.00179 -0.00106 -0.01037 58 4XY 0.00006 0.00009 0.00183 -0.00815 -0.00389 59 4XZ -0.00004 -0.00005 -0.00484 0.00248 -0.00058 60 4YZ 0.00006 0.00005 -0.00506 0.00401 -0.00372 61 5 C 1S 0.70222 0.70069 -0.05721 -0.08992 -0.12053 62 2S 0.03587 0.03529 0.10649 0.17001 0.23324 63 2PX -0.00006 0.00004 0.01325 0.00488 0.01290 64 2PY -0.00002 -0.00004 -0.02221 0.03361 -0.02715 65 2PZ 0.00022 0.00002 0.03145 0.04577 -0.01871 66 3S -0.01566 -0.01429 0.07293 0.13848 0.20764 67 3PX -0.00037 -0.00061 0.00529 -0.00151 0.00089 68 3PY 0.00086 0.00021 -0.00053 0.00487 -0.00579 69 3PZ -0.00208 -0.00116 0.00361 0.00859 -0.00760 70 4XX -0.00613 -0.00628 -0.00112 -0.00215 0.00118 71 4YY -0.00626 -0.00637 0.00150 -0.00341 -0.00065 72 4ZZ -0.00627 -0.00623 0.00122 0.00430 -0.00338 73 4XY 0.00008 0.00006 -0.00200 0.00167 -0.00044 74 4XZ -0.00006 -0.00006 0.00157 0.00067 -0.00024 75 4YZ -0.00002 -0.00006 -0.00158 0.00359 -0.00359 76 6 C 1S 0.00000 -0.06390 -0.04796 -0.12494 0.00000 77 2S 0.00000 -0.00357 0.08964 0.23593 0.00000 78 2PX 0.00000 0.00003 0.00273 -0.00033 0.00000 79 2PY 0.00000 0.00005 -0.03414 -0.04219 0.00000 80 2PZ -0.00001 0.00000 0.00000 0.00000 -0.10191 81 3S 0.00000 0.00830 0.06075 0.19527 0.00000 82 3PX 0.00000 -0.00024 -0.00408 0.00447 0.00000 83 3PY 0.00000 -0.00204 -0.00416 -0.00863 0.00000 84 3PZ -0.00282 0.00000 0.00000 0.00000 -0.02343 85 4XX 0.00000 0.00043 -0.00187 -0.00222 0.00000 86 4YY 0.00000 0.00022 0.00261 0.00177 0.00000 87 4ZZ 0.00000 0.00011 0.00032 -0.00071 0.00000 88 4XY 0.00000 -0.00001 -0.00013 -0.00027 0.00000 89 4XZ -0.00004 0.00000 0.00000 0.00000 0.00091 90 4YZ -0.00016 0.00000 0.00000 0.00000 0.01176 91 7 C 1S -0.70222 0.70069 -0.05721 -0.08992 0.12053 92 2S -0.03587 0.03529 0.10649 0.17001 -0.23324 93 2PX 0.00006 0.00004 0.01325 0.00488 -0.01290 94 2PY 0.00002 -0.00004 -0.02221 0.03361 0.02715 95 2PZ 0.00022 -0.00002 -0.03145 -0.04577 -0.01871 96 3S 0.01566 -0.01429 0.07293 0.13848 -0.20764 97 3PX 0.00037 -0.00061 0.00529 -0.00151 -0.00089 98 3PY -0.00086 0.00021 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0.00000 -0.00010 -0.00004 -0.00024 -0.00012 113 2S 0.00011 -0.00179 -0.00065 -0.00398 -0.00199 114 12 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 115 2S -0.00000 0.00011 -0.00000 0.00002 0.00039 116 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 117 2S 0.00000 -0.00011 0.00006 0.00002 -0.00016 118 14 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 0.00004 0.00008 0.00005 0.00012 120 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 121 2S 0.00000 -0.00000 0.00000 -0.00002 -0.00001 122 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 2S -0.00000 0.00003 -0.00000 0.00010 0.00000 124 17 H 1S 0.00000 -0.00012 -0.00031 -0.00017 -0.00000 125 2S 0.00014 -0.00230 -0.00509 -0.00286 -0.00001 96 97 98 99 100 96 3S 0.29636 97 3PX 0.00000 0.08351 98 3PY 0.00000 -0.00000 0.09363 99 3PZ 0.00000 -0.00000 -0.00000 0.07879 100 4XX 0.00073 0.00000 0.00000 0.00000 0.00163 101 4YY -0.00304 0.00000 0.00000 0.00000 -0.00012 102 4ZZ -0.00128 0.00000 0.00000 0.00000 -0.00020 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.03701 0.05737 0.00280 0.00150 0.00654 107 2S 0.01160 0.05849 0.00232 0.00126 0.00614 108 9 H 1S 0.03039 0.00827 0.01034 0.04242 -0.00083 109 2S 0.00166 0.00832 0.01071 0.04333 -0.00195 110 10 H 1S -0.00190 -0.00086 -0.00281 -0.00109 0.00002 111 2S -0.00612 -0.00454 -0.00762 -0.00340 0.00048 112 11 H 1S -0.00198 -0.00013 -0.00157 -0.00108 -0.00000 113 2S -0.00610 -0.00065 -0.00593 -0.00397 -0.00006 114 12 H 1S 0.00009 -0.00000 0.00003 0.00017 0.00000 115 2S 0.00127 -0.00005 0.00028 0.00236 0.00000 116 13 H 1S -0.00003 -0.00019 0.00004 0.00010 0.00000 117 2S -0.00055 -0.00031 0.00018 0.00069 0.00002 118 14 H 1S 0.00003 0.00009 0.00007 0.00002 -0.00000 119 2S 0.00046 0.00092 0.00068 0.00075 -0.00001 120 15 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 121 2S -0.00016 0.00003 -0.00029 -0.00010 -0.00000 122 16 H 1S -0.00002 0.00000 -0.00005 0.00000 0.00000 123 2S 0.00012 0.00003 0.00002 0.00002 0.00001 124 17 H 1S -0.00253 -0.00199 -0.00209 -0.00001 0.00005 125 2S -0.00942 -0.00819 -0.00656 -0.00004 0.00064 101 102 103 104 105 101 4YY 0.00105 102 4ZZ -0.00005 0.00130 103 4XY -0.00000 0.00000 0.00077 104 4XZ -0.00000 0.00000 0.00000 0.00063 105 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00118 106 8 H 1S -0.00099 -0.00093 0.00070 0.00047 0.00002 107 2S -0.00209 -0.00239 0.00015 0.00012 0.00001 108 9 H 1S -0.00075 0.00340 0.00038 0.00151 0.00200 109 2S -0.00100 0.00393 0.00007 0.00033 0.00043 110 10 H 1S 0.00001 -0.00001 0.00003 0.00003 0.00002 111 2S 0.00006 -0.00038 0.00016 0.00016 0.00002 112 11 H 1S 0.00004 -0.00000 0.00002 0.00001 0.00001 113 2S 0.00042 -0.00013 0.00011 0.00004 -0.00008 114 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 115 2S 0.00000 -0.00002 -0.00000 0.00000 0.00000 116 13 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 117 2S 0.00001 -0.00006 0.00000 -0.00001 0.00000 118 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 123 2S -0.00002 0.00000 -0.00000 0.00000 -0.00000 124 17 H 1S -0.00000 -0.00000 0.00003 -0.00000 0.00000 125 2S -0.00023 -0.00009 0.00005 -0.00000 0.00000 106 107 108 109 110 106 8 H 1S 0.21427 107 2S 0.11268 0.15811 108 9 H 1S -0.00049 -0.00736 0.21478 109 2S -0.00745 -0.02095 0.11369 0.15632 110 10 H 1S 0.00000 0.00040 -0.00001 -0.00090 0.21467 111 2S 0.00041 0.00459 -0.00093 -0.00436 0.11539 112 11 H 1S -0.00001 -0.00091 -0.00000 0.00008 -0.00049 113 2S -0.00075 -0.00444 0.00010 0.00105 -0.00715 114 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 115 2S 0.00000 -0.00002 -0.00000 -0.00016 -0.00090 116 13 H 1S -0.00000 0.00014 0.00000 0.00000 0.00000 117 2S 0.00014 0.00218 -0.00000 -0.00002 0.00040 118 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S -0.00000 -0.00006 -0.00000 -0.00005 0.00002 120 15 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 121 2S -0.00000 -0.00005 0.00000 0.00001 -0.00000 122 16 H 1S 0.00000 0.00005 0.00000 0.00000 -0.00000 123 2S 0.00006 0.00082 0.00000 0.00000 -0.00000 124 17 H 1S 0.00000 0.00039 -0.00002 -0.00100 -0.00000 125 2S 0.00033 0.00414 -0.00106 -0.00440 0.00002 111 112 113 114 115 111 2S 0.16295 112 11 H 1S -0.00777 0.21441 113 2S -0.02210 0.11356 0.15762 114 12 H 1S -0.00093 -0.00000 0.00010 0.21478 115 2S -0.00436 0.00008 0.00105 0.11369 0.15632 116 13 H 1S 0.00041 -0.00001 -0.00075 -0.00049 -0.00745 117 2S 0.00459 -0.00091 -0.00444 -0.00736 -0.02095 118 14 H 1S 0.00005 -0.00000 -0.00000 -0.00002 -0.00100 119 2S 0.00065 -0.00000 -0.00021 -0.00106 -0.00440 120 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00000 0.00000 0.00000 0.00000 0.00001 124 17 H 1S 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 125 2S 0.00065 -0.00000 -0.00021 -0.00000 -0.00005 116 117 118 119 120 116 13 H 1S 0.21427 117 2S 0.11268 0.15811 118 14 H 1S 0.00000 0.00039 0.21658 119 2S 0.00033 0.00414 0.11633 0.16606 120 15 H 1S 0.00000 0.00005 -0.00000 -0.00001 0.21516 121 2S 0.00006 0.00082 0.00005 0.00048 0.11515 122 16 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 123 2S -0.00000 -0.00005 -0.00002 -0.00055 -0.00023 124 17 H 1S -0.00000 -0.00000 -0.00001 -0.00045 -0.00000 125 2S -0.00000 -0.00006 -0.00045 -0.00131 -0.00001 121 122 123 124 125 121 2S 0.17023 122 16 H 1S -0.00023 0.21516 123 2S -0.00231 0.11515 0.17023 124 17 H 1S -0.00002 -0.00000 0.00005 0.21658 125 2S -0.00055 -0.00001 0.00048 0.11633 0.16606 Gross orbital populations: 1 1 1 C 1S 1.99257 2 2S 0.68739 3 2PX 0.70428 4 2PY 0.68742 5 2PZ 0.67722 6 3S 0.57145 7 3PX 0.28750 8 3PY 0.23659 9 3PZ 0.26384 10 4XX 0.00513 11 4YY 0.00040 12 4ZZ -0.00239 13 4XY 0.00906 14 4XZ 0.00756 15 4YZ 0.00698 16 2 C 1S 1.99199 17 2S 0.71190 18 2PX 0.59488 19 2PY 0.67601 20 2PZ 0.76451 21 3S 0.54988 22 3PX 0.35852 23 3PY 0.25806 24 3PZ 0.18914 25 4XX -0.01713 26 4YY -0.00194 27 4ZZ 0.00646 28 4XY 0.00486 29 4XZ 0.00856 30 4YZ 0.01369 31 3 C 1S 1.99199 32 2S 0.71190 33 2PX 0.59488 34 2PY 0.67601 35 2PZ 0.76451 36 3S 0.54988 37 3PX 0.35852 38 3PY 0.25806 39 3PZ 0.18914 40 4XX -0.01713 41 4YY -0.00194 42 4ZZ 0.00646 43 4XY 0.00486 44 4XZ 0.00856 45 4YZ 0.01369 46 4 C 1S 1.99257 47 2S 0.68739 48 2PX 0.70428 49 2PY 0.68742 50 2PZ 0.67722 51 3S 0.57145 52 3PX 0.28750 53 3PY 0.23659 54 3PZ 0.26384 55 4XX 0.00513 56 4YY 0.00040 57 4ZZ -0.00239 58 4XY 0.00906 59 4XZ 0.00756 60 4YZ 0.00698 61 5 C 1S 1.99218 62 2S 0.68126 63 2PX 0.71080 64 2PY 0.68301 65 2PZ 0.70494 66 3S 0.59733 67 3PX 0.31925 68 3PY 0.27819 69 3PZ 0.28094 70 4XX 0.00637 71 4YY -0.00583 72 4ZZ 0.00362 73 4XY 0.00647 74 4XZ 0.00509 75 4YZ 0.00998 76 6 C 1S 1.99214 77 2S 0.68308 78 2PX 0.71438 79 2PY 0.70778 80 2PZ 0.66753 81 3S 0.60191 82 3PX 0.33554 83 3PY 0.28310 84 3PZ 0.25423 85 4XX 0.00628 86 4YY 0.00102 87 4ZZ -0.00641 88 4XY 0.01227 89 4XZ 0.00320 90 4YZ 0.00935 91 7 C 1S 1.99218 92 2S 0.68126 93 2PX 0.71080 94 2PY 0.68301 95 2PZ 0.70494 96 3S 0.59733 97 3PX 0.31925 98 3PY 0.27819 99 3PZ 0.28094 100 4XX 0.00637 101 4YY -0.00583 102 4ZZ 0.00362 103 4XY 0.00647 104 4XZ 0.00509 105 4YZ 0.00998 106 8 H 1S 0.53022 107 2S 0.33225 108 9 H 1S 0.53088 109 2S 0.33641 110 10 H 1S 0.53112 111 2S 0.33520 112 11 H 1S 0.53053 113 2S 0.33731 114 12 H 1S 0.53088 115 2S 0.33641 116 13 H 1S 0.53022 117 2S 0.33225 118 14 H 1S 0.53235 119 2S 0.33868 120 15 H 1S 0.52968 121 2S 0.35175 122 16 H 1S 0.52968 123 2S 0.35175 124 17 H 1S 0.53235 125 2S 0.33868 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092722 0.354679 -0.108652 0.332798 -0.058796 -0.064261 2 C 0.354679 4.920414 0.698474 -0.108652 -0.008191 0.002868 3 C -0.108652 0.698474 4.920414 0.354679 -0.021407 0.002868 4 C 0.332798 -0.108652 0.354679 5.092722 0.353057 -0.064261 5 C -0.058796 -0.008191 -0.021407 0.353057 5.052837 0.380956 6 C -0.064261 0.002868 0.002868 -0.064261 0.380956 5.019036 7 C 0.353057 -0.021407 -0.008191 -0.058796 -0.059813 0.380956 8 H -0.040586 -0.005360 0.002356 0.000759 -0.000297 -0.038431 9 H -0.026121 0.002345 0.000100 0.004311 0.004629 -0.030295 10 H -0.001401 -0.000005 -0.000005 -0.001401 -0.038303 0.375000 11 H 0.005579 -0.000330 -0.000330 0.005579 -0.029857 0.365619 12 H 0.004311 0.000100 0.002345 -0.026121 0.361765 -0.030295 13 H 0.000759 0.002356 -0.005360 -0.040586 0.375165 -0.038431 14 H -0.025834 0.001005 -0.029482 0.349192 -0.041122 0.002163 15 H 0.015516 -0.052898 0.353478 -0.047972 0.000231 -0.000114 16 H -0.047972 0.353478 -0.052898 0.015516 -0.000550 -0.000114 17 H 0.349192 -0.029482 0.001005 -0.025834 0.003310 0.002163 7 8 9 10 11 12 1 C 0.353057 -0.040586 -0.026121 -0.001401 0.005579 0.004311 2 C -0.021407 -0.005360 0.002345 -0.000005 -0.000330 0.000100 3 C -0.008191 0.002356 0.000100 -0.000005 -0.000330 0.002345 4 C -0.058796 0.000759 0.004311 -0.001401 0.005579 -0.026121 5 C -0.059813 -0.000297 0.004629 -0.038303 -0.029857 0.361765 6 C 0.380956 -0.038431 -0.030295 0.375000 0.365619 -0.030295 7 C 5.052837 0.375165 0.361765 -0.038303 -0.029857 0.004629 8 H 0.375165 0.597743 -0.036249 0.005396 -0.006123 -0.000024 9 H 0.361765 -0.036249 0.598480 -0.006198 0.001229 -0.000169 10 H -0.038303 0.005396 -0.006198 0.608393 -0.037502 -0.006198 11 H -0.029857 -0.006123 0.001229 -0.037502 0.599160 0.001229 12 H 0.004629 -0.000024 -0.000169 -0.006198 0.001229 0.598480 13 H -0.000297 0.002452 -0.000024 0.005396 -0.006123 -0.036249 14 H 0.003310 -0.000065 -0.000058 0.000727 -0.000218 -0.006476 15 H -0.000550 -0.000054 0.000011 -0.000001 0.000003 0.000005 16 H 0.000231 0.000920 0.000005 -0.000001 0.000003 0.000011 17 H -0.041122 0.004861 -0.006476 0.000727 -0.000218 -0.000058 13 14 15 16 17 1 C 0.000759 -0.025834 0.015516 -0.047972 0.349192 2 C 0.002356 0.001005 -0.052898 0.353478 -0.029482 3 C -0.005360 -0.029482 0.353478 -0.052898 0.001005 4 C -0.040586 0.349192 -0.047972 0.015516 -0.025834 5 C 0.375165 -0.041122 0.000231 -0.000550 0.003310 6 C -0.038431 0.002163 -0.000114 -0.000114 0.002163 7 C -0.000297 0.003310 -0.000550 0.000231 -0.041122 8 H 0.002452 -0.000065 -0.000054 0.000920 0.004861 9 H -0.000024 -0.000058 0.000011 0.000005 -0.006476 10 H 0.005396 0.000727 -0.000001 -0.000001 0.000727 11 H -0.006123 -0.000218 0.000003 0.000003 -0.000218 12 H -0.036249 -0.006476 0.000005 0.000011 -0.000058 13 H 0.597743 0.004861 0.000920 -0.000054 -0.000065 14 H 0.004861 0.615304 0.000514 -0.000576 -0.002214 15 H 0.000920 0.000514 0.615695 -0.002779 -0.000576 16 H -0.000054 -0.000576 -0.002779 0.615695 0.000514 17 H -0.000065 -0.002214 -0.000576 0.000514 0.615304 Mulliken charges: 1 1 C -0.134989 2 C -0.109395 3 C -0.109395 4 C -0.134989 5 C -0.273614 6 C -0.265427 7 C -0.273614 8 H 0.137537 9 H 0.132716 10 H 0.133679 11 H 0.132158 12 H 0.132716 13 H 0.137537 14 H 0.128969 15 H 0.118571 16 H 0.118571 17 H 0.128969 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006020 2 C 0.009176 3 C 0.009176 4 C -0.006020 5 C -0.003361 6 C 0.000410 7 C -0.003361 Electronic spatial extent (au): = 669.6920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0635 Y= 0.1825 Z= 0.0000 Tot= 0.1932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0507 YY= -43.2679 ZZ= -42.2886 XY= 0.8000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1816 YY= -0.3988 ZZ= 0.5805 XY= 0.8000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2278 YYY= -0.2716 ZZZ= 0.0000 XYY= -2.8328 XXY= 1.4756 XXZ= -0.0000 XZZ= 0.2946 YZZ= -2.1351 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.5134 YYYY= -514.3725 ZZZZ= -292.1259 XXXY= 1.2699 XXXZ= -0.0000 YYYX= 11.0772 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -104.5573 XXZZ= -66.5385 YYZZ= -127.1725 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.9970 N-N= 2.977323939796D+02 E-N=-1.226166761940D+03 KE= 2.700079063038D+02 Symmetry A' KE= 1.564922803505D+02 Symmetry A" KE= 1.135156259532D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182655 15.884792 2 O -10.182503 15.892177 3 O -10.179899 15.874354 4 O -10.179063 15.888967 5 O -10.176419 15.884859 6 O -10.174253 15.886340 7 O -10.174237 15.885152 8 O -0.863404 1.370264 9 O -0.772915 1.417764 10 O -0.703705 1.406398 11 O -0.640523 1.482253 12 O -0.589624 1.411906 13 O -0.565073 1.253522 14 O -0.498746 0.935561 15 O -0.495780 1.276966 16 O -0.464598 0.992281 17 O -0.434939 1.034552 18 O -0.401106 1.039109 19 O -0.390645 1.195844 20 O -0.339177 1.268646 21 O -0.335534 1.295419 22 O -0.327730 1.280435 23 O -0.318833 1.161283 24 O -0.298644 1.380095 25 O -0.292799 1.398028 26 O -0.238085 1.206984 27 V 0.023443 1.328307 28 V 0.094245 0.901662 29 V 0.105628 0.943802 30 V 0.140669 1.398290 31 V 0.148305 1.005141 32 V 0.158667 1.114552 33 V 0.160436 1.011205 34 V 0.174374 1.178017 35 V 0.177197 1.094161 36 V 0.179846 1.186287 37 V 0.195841 1.183139 38 V 0.200888 1.392892 39 V 0.209427 1.232673 40 V 0.243750 1.282231 41 V 0.259319 1.455800 42 V 0.282441 1.515197 43 V 0.309180 1.562355 44 V 0.337705 1.626873 45 V 0.463374 1.778663 46 V 0.504698 1.711641 47 V 0.523430 1.952485 48 V 0.541141 1.673088 49 V 0.550735 1.907978 50 V 0.562384 1.982090 51 V 0.597987 1.781063 52 V 0.617989 2.671752 53 V 0.623784 2.131983 54 V 0.640993 2.338015 55 V 0.643648 2.326568 56 V 0.659243 2.370356 57 V 0.666070 2.407340 58 V 0.678804 2.300537 59 V 0.729598 2.291447 60 V 0.751859 2.114905 61 V 0.759061 2.294597 62 V 0.813904 2.634395 63 V 0.827573 2.285990 64 V 0.848644 2.738770 65 V 0.855721 2.431624 66 V 0.866189 2.721210 67 V 0.891259 2.650801 68 V 0.891608 2.780181 69 V 0.894890 2.574780 70 V 0.916758 2.078153 71 V 0.916840 2.656563 72 V 0.952302 2.699062 73 V 0.952723 2.663054 74 V 0.969957 2.481979 75 V 1.032554 2.044603 76 V 1.084832 2.496791 77 V 1.094632 2.181888 78 V 1.183104 2.170610 79 V 1.249706 2.283379 80 V 1.306942 2.370256 81 V 1.445472 2.631691 82 V 1.502600 2.662783 83 V 1.551481 2.620292 84 V 1.566412 2.691910 85 V 1.633211 2.774773 86 V 1.656178 2.744539 87 V 1.698847 2.956728 88 V 1.721914 3.033875 89 V 1.790521 3.068456 90 V 1.810626 2.975314 91 V 1.836153 3.214856 92 V 1.871402 3.251742 93 V 1.954927 3.256849 94 V 1.985309 3.293119 95 V 2.021388 3.420761 96 V 2.040587 3.412432 97 V 2.058092 3.448028 98 V 2.071925 3.431086 99 V 2.083099 3.523737 100 V 2.103833 3.412231 101 V 2.187190 3.528648 102 V 2.248337 3.580799 103 V 2.271058 3.768716 104 V 2.326407 3.736331 105 V 2.337803 3.676448 106 V 2.377877 3.827272 107 V 2.403106 3.642694 108 V 2.440507 3.779654 109 V 2.454327 3.745001 110 V 2.515079 3.967004 111 V 2.563992 4.027894 112 V 2.632038 4.209010 113 V 2.641307 4.367560 114 V 2.660358 4.213314 115 V 2.672349 4.171475 116 V 2.826154 4.428912 117 V 2.893315 4.415789 118 V 2.942051 4.643224 119 V 4.106503 10.134775 120 V 4.216520 10.242985 121 V 4.254139 10.203925 122 V 4.384615 10.388279 123 V 4.466068 10.550623 124 V 4.579804 10.519288 125 V 4.778919 10.981361 Total kinetic energy from orbitals= 2.700079063038D+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: C7H10 Storage needed: 47884 in NPA, 63179 in NBO ( 104855985 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99922 -10.04651 2 C 1 S Val( 2S) 0.99423 -0.20625 3 C 1 S Ryd( 3S) 0.00103 1.61757 4 C 1 S Ryd( 4S) 0.00002 4.29352 5 C 1 px Val( 2p) 1.17339 -0.06308 6 C 1 px Ryd( 3p) 0.00338 0.94474 7 C 1 py Val( 2p) 1.03474 -0.05749 8 C 1 py Ryd( 3p) 0.00195 0.69683 9 C 1 pz Val( 2p) 1.04482 -0.06437 10 C 1 pz Ryd( 3p) 0.00378 0.73837 11 C 1 dxy Ryd( 3d) 0.00080 2.24375 12 C 1 dxz Ryd( 3d) 0.00071 2.05953 13 C 1 dyz Ryd( 3d) 0.00074 2.03745 14 C 1 dx2y2 Ryd( 3d) 0.00113 2.16938 15 C 1 dz2 Ryd( 3d) 0.00097 2.27129 16 C 2 S Cor( 1S) 1.99897 -10.03641 17 C 2 S Val( 2S) 0.99356 -0.17428 18 C 2 S Ryd( 3S) 0.00077 1.07196 19 C 2 S Ryd( 4S) 0.00004 4.25809 20 C 2 px Val( 2p) 1.00826 -0.07714 21 C 2 px Ryd( 3p) 0.00263 0.68760 22 C 2 py Val( 2p) 1.05931 -0.04735 23 C 2 py Ryd( 3p) 0.00385 0.81751 24 C 2 pz Val( 2p) 1.13178 -0.03708 25 C 2 pz Ryd( 3p) 0.00324 0.74439 26 C 2 dxy Ryd( 3d) 0.00050 2.16334 27 C 2 dxz Ryd( 3d) 0.00110 2.00520 28 C 2 dyz Ryd( 3d) 0.00133 2.17814 29 C 2 dx2y2 Ryd( 3d) 0.00028 2.04675 30 C 2 dz2 Ryd( 3d) 0.00065 2.44735 31 C 3 S Cor( 1S) 1.99897 -10.03641 32 C 3 S Val( 2S) 0.99356 -0.17428 33 C 3 S Ryd( 3S) 0.00077 1.07196 34 C 3 S Ryd( 4S) 0.00004 4.25809 35 C 3 px Val( 2p) 1.00826 -0.07714 36 C 3 px Ryd( 3p) 0.00263 0.68760 37 C 3 py Val( 2p) 1.05931 -0.04735 38 C 3 py Ryd( 3p) 0.00385 0.81751 39 C 3 pz Val( 2p) 1.13178 -0.03708 40 C 3 pz Ryd( 3p) 0.00324 0.74439 41 C 3 dxy Ryd( 3d) 0.00050 2.16334 42 C 3 dxz Ryd( 3d) 0.00110 2.00520 43 C 3 dyz Ryd( 3d) 0.00133 2.17814 44 C 3 dx2y2 Ryd( 3d) 0.00028 2.04675 45 C 3 dz2 Ryd( 3d) 0.00065 2.44735 46 C 4 S Cor( 1S) 1.99922 -10.04651 47 C 4 S Val( 2S) 0.99423 -0.20625 48 C 4 S Ryd( 3S) 0.00103 1.61757 49 C 4 S Ryd( 4S) 0.00002 4.29352 50 C 4 px Val( 2p) 1.17339 -0.06308 51 C 4 px Ryd( 3p) 0.00338 0.94474 52 C 4 py Val( 2p) 1.03474 -0.05749 53 C 4 py Ryd( 3p) 0.00195 0.69683 54 C 4 pz Val( 2p) 1.04482 -0.06437 55 C 4 pz Ryd( 3p) 0.00378 0.73837 56 C 4 dxy Ryd( 3d) 0.00080 2.24375 57 C 4 dxz Ryd( 3d) 0.00071 2.05953 58 C 4 dyz Ryd( 3d) 0.00074 2.03745 59 C 4 dx2y2 Ryd( 3d) 0.00113 2.16938 60 C 4 dz2 Ryd( 3d) 0.00097 2.27129 61 C 5 S Cor( 1S) 1.99930 -10.03770 62 C 5 S Val( 2S) 1.04088 -0.22459 63 C 5 S Ryd( 3S) 0.00060 1.48451 64 C 5 S Ryd( 4S) 0.00002 4.27197 65 C 5 px Val( 2p) 1.20474 -0.06724 66 C 5 px Ryd( 3p) 0.00322 0.79868 67 C 5 py Val( 2p) 1.06243 -0.06101 68 C 5 py Ryd( 3p) 0.00195 0.67695 69 C 5 pz Val( 2p) 1.14951 -0.06187 70 C 5 pz Ryd( 3p) 0.00290 0.71342 71 C 5 dxy Ryd( 3d) 0.00061 2.09723 72 C 5 dxz Ryd( 3d) 0.00046 2.04215 73 C 5 dyz Ryd( 3d) 0.00084 2.23691 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.11594 75 C 5 dz2 Ryd( 3d) 0.00084 2.13141 76 C 6 S Cor( 1S) 1.99935 -10.04217 77 C 6 S Val( 2S) 1.04601 -0.23000 78 C 6 S Ryd( 3S) 0.00047 1.45238 79 C 6 S Ryd( 4S) 0.00002 4.24289 80 C 6 px Val( 2p) 1.23636 -0.06862 81 C 6 px Ryd( 3p) 0.00294 0.83984 82 C 6 py Val( 2p) 1.14637 -0.06216 83 C 6 py Ryd( 3p) 0.00207 0.65768 84 C 6 pz Val( 2p) 1.01262 -0.05972 85 C 6 pz Ryd( 3p) 0.00135 0.62988 86 C 6 dxy Ryd( 3d) 0.00115 2.19887 87 C 6 dxz Ryd( 3d) 0.00029 1.90450 88 C 6 dyz Ryd( 3d) 0.00070 2.28932 89 C 6 dx2y2 Ryd( 3d) 0.00055 2.03694 90 C 6 dz2 Ryd( 3d) 0.00099 2.13760 91 C 7 S Cor( 1S) 1.99930 -10.03770 92 C 7 S Val( 2S) 1.04088 -0.22459 93 C 7 S Ryd( 3S) 0.00060 1.48451 94 C 7 S Ryd( 4S) 0.00002 4.27197 95 C 7 px Val( 2p) 1.20474 -0.06724 96 C 7 px Ryd( 3p) 0.00322 0.79868 97 C 7 py Val( 2p) 1.06243 -0.06101 98 C 7 py Ryd( 3p) 0.00195 0.67695 99 C 7 pz Val( 2p) 1.14951 -0.06187 100 C 7 pz Ryd( 3p) 0.00290 0.71342 101 C 7 dxy Ryd( 3d) 0.00061 2.09723 102 C 7 dxz Ryd( 3d) 0.00046 2.04215 103 C 7 dyz Ryd( 3d) 0.00084 2.23691 104 C 7 dx2y2 Ryd( 3d) 0.00078 2.11594 105 C 7 dz2 Ryd( 3d) 0.00084 2.13141 106 H 8 S Val( 1S) 0.76646 0.09996 107 H 8 S Ryd( 2S) 0.00158 0.66789 108 H 9 S Val( 1S) 0.76003 0.10540 109 H 9 S Ryd( 2S) 0.00103 0.64164 110 H 10 S Val( 1S) 0.77251 0.09461 111 H 10 S Ryd( 2S) 0.00159 0.66160 112 H 11 S Val( 1S) 0.76219 0.10620 113 H 11 S Ryd( 2S) 0.00109 0.63944 114 H 12 S Val( 1S) 0.76003 0.10540 115 H 12 S Ryd( 2S) 0.00103 0.64164 116 H 13 S Val( 1S) 0.76646 0.09996 117 H 13 S Ryd( 2S) 0.00158 0.66789 118 H 14 S Val( 1S) 0.75860 0.11240 119 H 14 S Ryd( 2S) 0.00151 0.62405 120 H 15 S Val( 1S) 0.77929 0.10114 121 H 15 S Ryd( 2S) 0.00097 0.54802 122 H 16 S Val( 1S) 0.77929 0.10114 123 H 16 S Ryd( 2S) 0.00097 0.54802 124 H 17 S Val( 1S) 0.75860 0.11240 125 H 17 S Ryd( 2S) 0.00151 0.62405 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26091 1.99922 4.24717 0.01452 6.26091 C 2 -0.20626 1.99897 4.19291 0.01439 6.20626 C 3 -0.20626 1.99897 4.19291 0.01439 6.20626 C 4 -0.26091 1.99922 4.24717 0.01452 6.26091 C 5 -0.46906 1.99930 4.45756 0.01221 6.46906 C 6 -0.45123 1.99935 4.44136 0.01052 6.45123 C 7 -0.46906 1.99930 4.45756 0.01221 6.46906 H 8 0.23197 0.00000 0.76646 0.00158 0.76803 H 9 0.23893 0.00000 0.76003 0.00103 0.76107 H 10 0.22590 0.00000 0.77251 0.00159 0.77410 H 11 0.23672 0.00000 0.76219 0.00109 0.76328 H 12 0.23893 0.00000 0.76003 0.00103 0.76107 H 13 0.23197 0.00000 0.76646 0.00158 0.76803 H 14 0.23989 0.00000 0.75860 0.00151 0.76011 H 15 0.21974 0.00000 0.77929 0.00097 0.78026 H 16 0.21974 0.00000 0.77929 0.00097 0.78026 H 17 0.23989 0.00000 0.75860 0.00151 0.76011 ======================================================================= * Total * 0.00000 13.99432 37.90010 0.10559 52.00000 Natural Population -------------------------------------------------------- Core 13.99432 ( 99.9594% of 14) Valence 37.90010 ( 99.7371% of 38) Natural Minimal Basis 51.89441 ( 99.7970% of 52) Natural Rydberg Basis 0.10559 ( 0.2030% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.99)2p( 3.25)3p( 0.01) C 2 [core]2S( 0.99)2p( 3.20)3p( 0.01) C 3 [core]2S( 0.99)2p( 3.20)3p( 0.01) C 4 [core]2S( 0.99)2p( 3.25)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.05)2p( 3.40)3p( 0.01) C 7 [core]2S( 1.04)2p( 3.42)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.76) H 10 1S( 0.77) H 11 1S( 0.76) H 12 1S( 0.76) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.78) H 16 1S( 0.78) H 17 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 51.62311 0.37689 7 19 0 0 0 0 0.02 ----------------------------------------------------------------------------- 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 -------------------------------------------------------- Core 13.99433 ( 99.959% of 14) Valence Lewis 37.62878 ( 99.023% of 38) ================== ============================ Total Lewis 51.62311 ( 99.275% of 52) ----------------------------------------------------- Valence non-Lewis 0.31047 ( 0.597% of 52) Rydberg non-Lewis 0.06641 ( 0.128% of 52) ================== ============================ Total non-Lewis 0.37689 ( 0.725% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97444) BD ( 1) C 1 - C 2 ( 50.95%) 0.7138* C 1 s( 25.02%)p 2.99( 74.93%)d 0.00( 0.06%) 0.0002 0.5002 -0.0021 -0.0001 -0.4410 0.0157 -0.7336 -0.0102 0.1246 0.0265 0.0182 0.0017 0.0003 -0.0100 -0.0114 ( 49.05%) 0.7004* C 2 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0001 0.5447 0.0068 -0.0003 0.3999 -0.0021 0.6870 -0.0110 0.2629 0.0398 0.0178 0.0016 0.0025 -0.0102 -0.0098 2. (1.96216) BD ( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0002 0.4653 0.0101 -0.0004 0.1178 0.0313 0.0993 -0.0036 -0.8706 0.0091 0.0004 0.0003 0.0012 -0.0009 0.0238 ( 50.00%) 0.7071* C 4 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0002 0.4653 0.0101 -0.0004 0.1178 0.0313 0.0993 -0.0036 0.8706 -0.0091 0.0004 -0.0003 -0.0012 -0.0009 0.0238 3. (1.98054) BD ( 1) C 1 - C 7 ( 50.32%) 0.7093* C 1 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 0.5256 -0.0060 0.0017 -0.4303 0.0121 0.6690 0.0042 0.2994 0.0285 -0.0150 -0.0033 0.0079 -0.0055 -0.0084 ( 49.68%) 0.7049* C 7 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0003 0.5113 -0.0053 0.0012 0.4195 0.0061 -0.7263 -0.0070 -0.1846 0.0219 -0.0148 -0.0049 0.0085 -0.0080 -0.0079 4. (1.98010) BD ( 1) C 1 - H 17 ( 62.38%) 0.7898* C 1 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) -0.0002 0.5053 -0.0019 -0.0009 0.7778 -0.0097 -0.0610 -0.0007 0.3678 0.0012 -0.0037 0.0158 -0.0016 0.0173 -0.0069 ( 37.62%) 0.6134* H 17 s(100.00%) 1.0000 0.0037 5. (1.98678) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.30%)p 1.75( 63.65%)d 0.00( 0.05%) -0.0000 0.6025 -0.0082 0.0027 -0.0836 -0.0235 -0.1292 -0.0416 -0.7811 -0.0209 -0.0000 0.0005 0.0004 -0.0002 0.0216 ( 50.00%) 0.7071* C 3 s( 36.30%)p 1.75( 63.65%)d 0.00( 0.05%) -0.0000 0.6025 -0.0082 0.0027 -0.0836 -0.0235 -0.1292 -0.0416 0.7811 0.0209 -0.0000 -0.0005 -0.0004 -0.0002 0.0216 6. (1.94656) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0050 -0.0049 -0.0003 0.8628 -0.0201 -0.5038 0.0152 -0.0053 -0.0008 0.0020 -0.0269 0.0158 0.0041 0.0002 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0050 -0.0049 -0.0003 0.8628 -0.0201 -0.5038 0.0152 0.0053 0.0008 0.0020 0.0269 -0.0158 0.0041 0.0002 7. (1.99385) BD ( 1) C 2 - H 16 ( 61.69%) 0.7854* C 2 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) -0.0002 0.5821 0.0008 -0.0018 -0.2951 0.0031 -0.5054 0.0051 0.5640 -0.0032 0.0078 -0.0100 -0.0170 -0.0043 0.0043 ( 38.31%) 0.6190* H 16 s(100.00%) 1.0000 0.0037 8. (1.97444) BD ( 1) C 3 - C 4 ( 49.05%) 0.7004* C 3 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0001 0.5447 0.0068 -0.0003 0.3999 -0.0021 0.6870 -0.0110 -0.2629 -0.0398 0.0178 -0.0016 -0.0025 -0.0102 -0.0098 ( 50.95%) 0.7138* C 4 s( 25.02%)p 2.99( 74.93%)d 0.00( 0.06%) 0.0002 0.5002 -0.0021 -0.0001 -0.4410 0.0157 -0.7336 -0.0102 -0.1246 -0.0265 0.0182 -0.0017 -0.0003 -0.0100 -0.0114 9. (1.99385) BD ( 1) C 3 - H 15 ( 61.69%) 0.7854* C 3 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) 0.0002 -0.5821 -0.0008 0.0018 0.2951 -0.0031 0.5054 -0.0051 0.5640 -0.0032 -0.0078 -0.0100 -0.0170 0.0043 -0.0043 ( 38.31%) 0.6190* H 15 s(100.00%) -1.0000 -0.0037 10. (1.98054) BD ( 1) C 4 - C 5 ( 50.32%) 0.7093* C 4 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 0.5256 -0.0060 0.0017 -0.4303 0.0121 0.6690 0.0042 -0.2994 -0.0285 -0.0150 0.0033 -0.0079 -0.0055 -0.0084 ( 49.68%) 0.7049* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0003 0.5113 -0.0053 0.0012 0.4195 0.0061 -0.7263 -0.0070 0.1846 -0.0219 -0.0148 0.0049 -0.0085 -0.0080 -0.0079 11. (1.98010) BD ( 1) C 4 - H 14 ( 62.38%) 0.7898* C 4 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) -0.0002 0.5053 -0.0019 -0.0009 0.7778 -0.0097 -0.0610 -0.0007 -0.3678 -0.0012 -0.0037 -0.0158 0.0016 0.0173 -0.0069 ( 37.62%) 0.6134* H 14 s(100.00%) 1.0000 0.0037 12. (1.98349) BD ( 1) C 5 - C 6 ( 50.18%) 0.7083* C 5 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0044 0.0015 0.0582 -0.0040 0.5580 0.0244 0.6510 -0.0108 0.0019 0.0025 0.0169 -0.0055 0.0094 ( 49.82%) 0.7059* C 6 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0002 0.5114 -0.0041 0.0015 -0.0848 -0.0096 -0.4804 0.0181 -0.7067 -0.0184 0.0020 0.0020 0.0173 -0.0067 0.0087 13. (1.98504) BD ( 1) C 5 - H 12 ( 62.00%) 0.7874* C 5 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0001 -0.4943 0.0006 0.0009 -0.3301 0.0180 -0.3551 0.0053 0.7209 -0.0011 -0.0072 0.0130 0.0152 0.0001 -0.0136 ( 38.00%) 0.6165* H 12 s(100.00%) -1.0000 -0.0011 14. (1.98475) BD ( 1) C 5 - H 13 ( 61.78%) 0.7860* C 5 s( 23.32%)p 3.28( 76.61%)d 0.00( 0.07%) 0.0001 -0.4829 -0.0076 0.0013 0.8429 -0.0059 0.1837 -0.0105 0.1459 0.0210 -0.0096 -0.0059 -0.0010 -0.0198 0.0115 ( 38.22%) 0.6183* H 13 s(100.00%) -1.0000 -0.0024 15. (1.98349) BD ( 1) C 6 - C 7 ( 49.82%) 0.7059* C 6 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0002 0.5114 -0.0041 0.0015 -0.0848 -0.0096 -0.4804 0.0181 0.7067 0.0184 0.0020 -0.0020 -0.0173 -0.0067 0.0087 ( 50.18%) 0.7083* C 7 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0044 0.0015 0.0582 -0.0040 0.5580 0.0244 -0.6510 0.0108 0.0019 -0.0025 -0.0169 -0.0055 0.0094 16. (1.98329) BD ( 1) C 6 - H 10 ( 61.46%) 0.7840* C 6 s( 22.99%)p 3.35( 76.94%)d 0.00( 0.07%) -0.0001 0.4794 0.0080 -0.0015 0.7947 -0.0130 0.3706 0.0192 0.0000 -0.0000 0.0164 0.0000 0.0000 0.0157 -0.0137 ( 38.54%) 0.6208* H 10 s(100.00%) 1.0000 0.0024 17. (1.98559) BD ( 1) C 6 - H 11 ( 61.94%) 0.7870* C 6 s( 24.63%)p 3.06( 75.30%)d 0.00( 0.06%) 0.0000 -0.4963 0.0015 0.0010 0.5938 -0.0165 -0.6325 -0.0011 -0.0000 0.0000 0.0215 -0.0000 -0.0000 0.0023 0.0134 ( 38.06%) 0.6170* H 11 s(100.00%) -1.0000 -0.0015 18. (1.98475) BD ( 1) C 7 - H 8 ( 61.78%) 0.7860* C 7 s( 23.32%)p 3.28( 76.61%)d 0.00( 0.07%) 0.0001 -0.4829 -0.0076 0.0013 0.8429 -0.0059 0.1837 -0.0105 -0.1459 -0.0210 -0.0096 0.0059 0.0010 -0.0198 0.0115 ( 38.22%) 0.6183* H 8 s(100.00%) -1.0000 -0.0024 19. (1.98504) BD ( 1) C 7 - H 9 ( 62.00%) 0.7874* C 7 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0001 0.4943 -0.0006 -0.0009 0.3301 -0.0180 0.3551 -0.0053 0.7209 -0.0011 0.0072 0.0130 0.0152 -0.0001 0.0136 ( 38.00%) 0.6165* H 9 s(100.00%) 1.0000 0.0011 20. (1.99922) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 22. (1.99897) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99922) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99935) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 26. (1.99930) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.00332) RY*( 1) C 1 s( 1.42%)p62.06( 87.82%)d 7.61( 10.77%) 0.0000 -0.0292 0.1111 -0.0309 0.0272 0.5827 -0.0030 0.4334 0.0148 0.5915 0.0506 -0.2015 -0.1607 -0.1959 0.0181 28. (0.00217) RY*( 2) C 1 s( 9.79%)p 7.89( 77.30%)d 1.32( 12.91%) 0.0000 -0.0159 0.3124 -0.0088 0.0045 -0.2660 0.0037 -0.5435 -0.0006 0.6378 0.0024 -0.1367 -0.0280 0.2924 0.1552 29. (0.00159) RY*( 3) C 1 s( 1.81%)p42.85( 77.55%)d11.40( 20.64%) -0.0000 0.0140 0.1338 -0.0001 -0.0122 -0.6620 -0.0047 0.5583 -0.0198 0.1580 -0.1084 0.1213 -0.4196 -0.0010 -0.0623 30. (0.00102) RY*( 4) C 1 s( 44.28%)p 0.44( 19.36%)d 0.82( 36.36%) 0.0000 0.0075 0.6653 0.0104 -0.0140 0.2467 0.0084 0.0367 0.0113 -0.3619 0.2748 0.0014 -0.3159 0.4121 -0.1358 31. (0.00049) RY*( 5) C 1 s( 7.62%)p 1.30( 9.94%)d10.82( 82.44%) -0.0000 0.0103 0.2758 0.0023 0.0092 -0.0336 -0.0067 -0.2447 0.0017 -0.1955 -0.4791 -0.4934 -0.2483 -0.5052 -0.1857 32. (0.00039) RY*( 6) C 1 s( 35.52%)p 0.10( 3.64%)d 1.71( 60.84%) 0.0000 -0.0005 0.5894 0.0881 0.0022 -0.1039 -0.0033 0.1597 0.0085 0.0080 -0.0081 0.2539 0.6161 -0.3617 0.1830 33. (0.00019) RY*( 7) C 1 s( 0.06%)p99.99( 13.43%)d99.99( 86.50%) 0.0000 -0.0096 0.0132 0.0194 0.0043 0.0960 0.0148 -0.3427 0.0018 0.0859 0.2124 0.6438 -0.4314 -0.4653 -0.0531 34. (0.00005) RY*( 8) C 1 s( 0.30%)p13.55( 4.00%)d99.99( 95.71%) 35. (0.00004) RY*( 9) C 1 s( 0.42%)p16.07( 6.80%)d99.99( 92.77%) 36. (0.00001) RY*(10) C 1 s( 98.94%)p 0.00( 0.22%)d 0.01( 0.84%) 37. (0.00290) RY*( 1) C 2 s( 12.07%)p 4.70( 56.67%)d 2.59( 31.26%) 0.0000 -0.0162 0.3468 -0.0134 -0.0026 -0.1392 -0.0247 -0.6860 0.0218 0.2751 -0.0465 0.2990 0.4625 0.0839 -0.0052 38. (0.00213) RY*( 2) C 2 s( 0.23%)p99.99( 87.45%)d53.15( 12.32%) -0.0000 0.0014 0.0473 0.0086 0.0214 0.8889 -0.0127 -0.2879 -0.0115 0.0257 0.1493 -0.0017 -0.2329 0.2155 0.0136 39. (0.00144) RY*( 3) C 2 s( 6.71%)p13.73( 92.06%)d 0.18( 1.23%) 0.0000 0.0078 0.2567 -0.0332 -0.0170 0.1191 -0.0232 0.4361 -0.0383 0.8450 -0.0663 -0.0215 0.0000 -0.0253 0.0828 40. (0.00041) RY*( 4) C 2 s( 37.46%)p 1.04( 38.95%)d 0.63( 23.59%) 0.0000 0.0237 0.5683 0.2258 0.0082 0.2210 0.0110 0.3974 -0.0015 -0.4272 -0.2489 0.2090 0.3243 0.0511 0.1501 41. (0.00013) RY*( 5) C 2 s( 45.36%)p 0.17( 7.94%)d 1.03( 46.70%) -0.0000 -0.0162 0.6732 -0.0107 0.0005 -0.1942 0.0033 -0.1873 -0.0039 -0.0809 0.1628 -0.4226 -0.4671 -0.2050 -0.0418 42. (0.00005) RY*( 6) C 2 s( 3.14%)p 1.18( 3.69%)d29.71( 93.17%) 43. (0.00003) RY*( 7) C 2 s( 1.05%)p 3.31( 3.48%)d90.77( 95.47%) 44. (0.00001) RY*( 8) C 2 s( 0.56%)p 2.85( 1.60%)d99.99( 97.84%) 45. (0.00001) RY*( 9) C 2 s( 0.79%)p 6.72( 5.34%)d99.99( 93.87%) 46. (0.00000) RY*(10) C 2 s( 92.77%)p 0.03( 2.93%)d 0.05( 4.30%) 47. (0.00290) RY*( 1) C 3 s( 12.07%)p 4.70( 56.67%)d 2.59( 31.26%) -0.0000 -0.0162 0.3468 -0.0134 -0.0026 -0.1392 -0.0247 -0.6860 -0.0218 -0.2751 -0.0465 -0.2990 -0.4625 0.0839 -0.0052 48. (0.00213) RY*( 2) C 3 s( 0.23%)p99.99( 87.45%)d53.15( 12.32%) -0.0000 0.0014 0.0473 0.0086 0.0214 0.8889 -0.0127 -0.2879 0.0115 -0.0257 0.1493 0.0017 0.2329 0.2155 0.0136 49. (0.00144) RY*( 3) C 3 s( 6.71%)p13.73( 92.06%)d 0.18( 1.23%) -0.0000 0.0078 0.2567 -0.0332 -0.0170 0.1191 -0.0232 0.4361 0.0383 -0.8450 -0.0663 0.0215 -0.0000 -0.0253 0.0828 50. (0.00041) RY*( 4) C 3 s( 37.46%)p 1.04( 38.95%)d 0.63( 23.59%) 0.0000 0.0237 0.5683 0.2258 0.0082 0.2210 0.0110 0.3974 0.0015 0.4272 -0.2489 -0.2090 -0.3243 0.0511 0.1501 51. (0.00013) RY*( 5) C 3 s( 45.36%)p 0.17( 7.94%)d 1.03( 46.70%) -0.0000 -0.0162 0.6732 -0.0107 0.0005 -0.1942 0.0033 -0.1873 0.0039 0.0809 0.1628 0.4226 0.4671 -0.2050 -0.0418 52. (0.00005) RY*( 6) C 3 s( 3.14%)p 1.18( 3.69%)d29.71( 93.17%) 53. (0.00003) RY*( 7) C 3 s( 1.05%)p 3.31( 3.48%)d90.77( 95.47%) 54. (0.00001) RY*( 8) C 3 s( 0.56%)p 2.85( 1.60%)d99.99( 97.84%) 55. (0.00001) RY*( 9) C 3 s( 0.79%)p 6.72( 5.34%)d99.99( 93.87%) 56. (0.00000) RY*(10) C 3 s( 92.77%)p 0.03( 2.93%)d 0.05( 4.30%) 57. (0.00332) RY*( 1) C 4 s( 1.42%)p62.06( 87.82%)d 7.61( 10.77%) 0.0000 -0.0292 0.1111 -0.0309 0.0272 0.5827 -0.0030 0.4334 -0.0148 -0.5915 0.0506 0.2015 0.1607 -0.1959 0.0181 58. (0.00217) RY*( 2) C 4 s( 9.79%)p 7.89( 77.30%)d 1.32( 12.91%) 0.0000 -0.0159 0.3124 -0.0088 0.0045 -0.2660 0.0037 -0.5435 0.0006 -0.6378 0.0024 0.1367 0.0280 0.2924 0.1552 59. (0.00159) RY*( 3) C 4 s( 1.81%)p42.85( 77.55%)d11.40( 20.64%) -0.0000 0.0140 0.1338 -0.0001 -0.0122 -0.6620 -0.0047 0.5583 0.0198 -0.1580 -0.1084 -0.1213 0.4196 -0.0010 -0.0623 60. (0.00102) RY*( 4) C 4 s( 44.28%)p 0.44( 19.36%)d 0.82( 36.36%) 0.0000 0.0075 0.6653 0.0104 -0.0140 0.2467 0.0084 0.0367 -0.0113 0.3619 0.2748 -0.0014 0.3159 0.4121 -0.1358 61. (0.00049) RY*( 5) C 4 s( 7.62%)p 1.30( 9.94%)d10.82( 82.44%) -0.0000 0.0103 0.2758 0.0023 0.0092 -0.0336 -0.0067 -0.2447 -0.0017 0.1955 -0.4791 0.4934 0.2483 -0.5052 -0.1857 62. (0.00039) RY*( 6) C 4 s( 35.52%)p 0.10( 3.64%)d 1.71( 60.84%) 0.0000 -0.0005 0.5894 0.0881 0.0022 -0.1039 -0.0033 0.1597 -0.0085 -0.0080 -0.0081 -0.2539 -0.6161 -0.3617 0.1830 63. (0.00019) RY*( 7) C 4 s( 0.06%)p99.99( 13.43%)d99.99( 86.50%) 0.0000 -0.0096 0.0132 0.0194 0.0043 0.0960 0.0148 -0.3427 -0.0018 -0.0859 0.2124 -0.6438 0.4314 -0.4653 -0.0531 64. (0.00005) RY*( 8) C 4 s( 0.30%)p13.55( 4.00%)d99.99( 95.71%) 65. (0.00004) RY*( 9) C 4 s( 0.42%)p16.07( 6.80%)d99.99( 92.77%) 66. (0.00001) RY*(10) C 4 s( 98.94%)p 0.00( 0.22%)d 0.01( 0.84%) 67. (0.00473) RY*( 1) C 5 s( 3.41%)p26.68( 91.06%)d 1.62( 5.52%) 0.0000 -0.0137 0.1842 -0.0027 0.0219 0.7099 0.0145 0.3638 -0.0204 -0.5227 0.0076 0.0708 0.1135 0.0904 -0.1706 68. (0.00128) RY*( 2) C 5 s( 0.28%)p99.99( 69.61%)d99.99( 30.11%) -0.0000 0.0180 0.0347 0.0363 0.0026 0.5417 -0.0019 -0.0825 0.0081 0.6291 0.1003 0.2193 -0.2454 0.3179 0.2857 69. (0.00069) RY*( 3) C 5 s( 2.51%)p34.63( 86.87%)d 4.24( 10.62%) -0.0000 -0.0031 0.1584 -0.0003 0.0050 -0.2607 -0.0149 0.8473 -0.0075 0.2873 -0.2854 0.0030 -0.1208 0.0972 -0.0266 70. (0.00034) RY*( 4) C 5 s( 88.88%)p 0.05( 4.42%)d 0.08( 6.70%) -0.0000 0.0013 0.9399 0.0741 0.0033 -0.1378 -0.0010 -0.1556 0.0099 -0.0290 0.1522 0.0769 -0.1135 -0.1298 0.0908 71. (0.00026) RY*( 5) C 5 s( 2.05%)p 1.96( 4.02%)d45.77( 93.93%) 0.0000 0.0003 0.1432 0.0016 -0.0074 0.0765 -0.0014 -0.1649 0.0017 -0.0840 -0.6078 -0.4953 0.2207 0.2838 0.4420 72. (0.00009) RY*( 6) C 5 s( 2.17%)p 7.17( 15.56%)d37.95( 82.28%) 73. (0.00007) RY*( 7) C 5 s( 3.88%)p 5.04( 19.55%)d19.73( 76.57%) 74. (0.00002) RY*( 8) C 5 s( 7.01%)p 0.83( 5.84%)d12.43( 87.14%) 75. (0.00002) RY*( 9) C 5 s( 1.74%)p 0.77( 1.33%)d55.87( 96.93%) 76. (0.00000) RY*(10) C 5 s( 88.14%)p 0.02( 1.89%)d 0.11( 9.97%) 77. (0.00286) RY*( 1) C 6 s( 1.89%)p45.03( 84.91%)d 7.00( 13.21%) 0.0000 -0.0139 0.1366 -0.0038 -0.0310 -0.8805 0.0167 0.2692 -0.0000 -0.0000 0.3093 -0.0000 -0.0000 0.1862 0.0416 78. (0.00134) RY*( 2) C 6 s( 0.95%)p72.63( 69.07%)d31.52( 29.98%) -0.0000 0.0178 0.0906 0.0315 0.0027 -0.2755 -0.0129 -0.7840 -0.0000 -0.0000 0.0367 0.0000 0.0000 -0.1776 -0.5166 79. (0.00072) RY*( 3) C 6 s( 0.00%)p 1.00( 91.04%)d 0.10( 8.96%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0200 0.9539 -0.0000 0.2464 0.1700 0.0000 0.0000 80. (0.00030) RY*( 4) C 6 s( 96.83%)p 0.02( 1.64%)d 0.02( 1.53%) -0.0000 0.0012 0.9810 0.0769 -0.0025 0.1232 -0.0066 0.0341 -0.0000 -0.0000 -0.1073 0.0000 0.0000 -0.0194 0.0584 81. (0.00026) RY*( 5) C 6 s( 0.00%)p 1.00( 3.89%)d24.70( 96.11%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.1973 0.0000 0.9447 -0.2620 0.0000 -0.0000 82. (0.00010) RY*( 6) C 6 s( 1.85%)p16.37( 30.26%)d36.72( 67.89%) 83. (0.00008) RY*( 7) C 6 s( 0.00%)p 1.00( 5.13%)d18.50( 94.87%) 84. (0.00002) RY*( 8) C 6 s( 3.24%)p 0.75( 2.45%)d29.07( 94.31%) 85. (0.00002) RY*( 9) C 6 s( 1.37%)p 7.69( 10.57%)d64.11( 88.06%) 86. (0.00000) RY*(10) C 6 s( 93.94%)p 0.01( 1.20%)d 0.05( 4.86%) 87. (0.00473) RY*( 1) C 7 s( 3.41%)p26.68( 91.06%)d 1.62( 5.52%) 0.0000 -0.0137 0.1842 -0.0027 0.0219 0.7099 0.0145 0.3638 0.0204 0.5227 0.0076 -0.0708 -0.1135 0.0904 -0.1706 88. (0.00128) RY*( 2) C 7 s( 0.28%)p99.99( 69.61%)d99.99( 30.11%) -0.0000 0.0180 0.0347 0.0363 0.0026 0.5417 -0.0019 -0.0825 -0.0081 -0.6291 0.1003 -0.2193 0.2454 0.3179 0.2857 89. (0.00069) RY*( 3) C 7 s( 2.51%)p34.63( 86.87%)d 4.24( 10.62%) -0.0000 -0.0031 0.1584 -0.0003 0.0050 -0.2607 -0.0149 0.8473 0.0075 -0.2873 -0.2854 -0.0030 0.1208 0.0972 -0.0266 90. (0.00034) RY*( 4) C 7 s( 88.88%)p 0.05( 4.42%)d 0.08( 6.70%) -0.0000 0.0013 0.9399 0.0741 0.0033 -0.1378 -0.0010 -0.1556 -0.0099 0.0290 0.1522 -0.0769 0.1135 -0.1298 0.0908 91. (0.00026) RY*( 5) C 7 s( 2.05%)p 1.96( 4.02%)d45.77( 93.93%) 0.0000 0.0003 0.1432 0.0016 -0.0074 0.0765 -0.0014 -0.1649 -0.0017 0.0840 -0.6078 0.4953 -0.2207 0.2838 0.4420 92. (0.00009) RY*( 6) C 7 s( 2.17%)p 7.17( 15.56%)d37.95( 82.28%) 93. (0.00007) RY*( 7) C 7 s( 3.88%)p 5.04( 19.55%)d19.73( 76.57%) 94. (0.00002) RY*( 8) C 7 s( 7.01%)p 0.83( 5.84%)d12.43( 87.14%) 95. (0.00002) RY*( 9) C 7 s( 1.74%)p 0.77( 1.33%)d55.87( 96.93%) 96. (0.00000) RY*(10) C 7 s( 88.14%)p 0.02( 1.89%)d 0.11( 9.97%) 97. (0.00158) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 98. (0.00104) RY*( 1) H 9 s(100.00%) -0.0011 1.0000 99. (0.00160) RY*( 1) H 10 s(100.00%) -0.0024 1.0000 100. (0.00109) RY*( 1) H 11 s(100.00%) -0.0015 1.0000 101. (0.00104) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 102. (0.00158) RY*( 1) H 13 s(100.00%) -0.0024 1.0000 103. (0.00152) RY*( 1) H 14 s(100.00%) -0.0037 1.0000 104. (0.00098) RY*( 1) H 15 s(100.00%) -0.0037 1.0000 105. (0.00098) RY*( 1) H 16 s(100.00%) -0.0037 1.0000 106. (0.00152) RY*( 1) H 17 s(100.00%) -0.0037 1.0000 107. (0.01040) BD*( 1) C 1 - C 2 ( 49.05%) 0.7004* C 1 s( 25.02%)p 2.99( 74.93%)d 0.00( 0.06%) -0.0002 -0.5002 0.0021 0.0001 0.4410 -0.0157 0.7336 0.0102 -0.1246 -0.0265 -0.0182 -0.0017 -0.0003 0.0100 0.0114 ( 50.95%) -0.7138* C 2 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) 0.0001 -0.5447 -0.0068 0.0003 -0.3999 0.0021 -0.6870 0.0110 -0.2629 -0.0398 -0.0178 -0.0016 -0.0025 0.0102 0.0098 108. (0.01679) BD*( 1) C 1 - C 4 ( 50.00%) 0.7071* C 1 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0002 0.4653 0.0101 -0.0004 0.1178 0.0313 0.0993 -0.0036 -0.8706 0.0091 0.0004 0.0003 0.0012 -0.0009 0.0238 ( 50.00%) -0.7071* C 4 s( 21.66%)p 3.61( 78.28%)d 0.00( 0.06%) 0.0002 0.4653 0.0101 -0.0004 0.1178 0.0313 0.0993 -0.0036 0.8706 -0.0091 0.0004 -0.0003 -0.0012 -0.0009 0.0238 109. (0.02393) BD*( 1) C 1 - C 7 ( 49.68%) 0.7049* C 1 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) -0.0000 -0.5256 0.0060 -0.0017 0.4303 -0.0121 -0.6690 -0.0042 -0.2994 -0.0285 0.0150 0.0033 -0.0079 0.0055 0.0084 ( 50.32%) -0.7093* C 7 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) -0.0003 -0.5113 0.0053 -0.0012 -0.4195 -0.0061 0.7263 0.0070 0.1846 -0.0219 0.0148 0.0049 -0.0085 0.0080 0.0079 110. (0.02193) BD*( 1) C 1 - H 17 ( 37.62%) 0.6134* C 1 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) 0.0002 -0.5053 0.0019 0.0009 -0.7778 0.0097 0.0610 0.0007 -0.3678 -0.0012 0.0037 -0.0158 0.0016 -0.0173 0.0069 ( 62.38%) -0.7898* H 17 s(100.00%) -1.0000 -0.0037 111. (0.00544) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 36.30%)p 1.75( 63.65%)d 0.00( 0.05%) -0.0000 0.6025 -0.0082 0.0027 -0.0836 -0.0235 -0.1292 -0.0416 -0.7811 -0.0209 -0.0000 0.0005 0.0004 -0.0002 0.0216 ( 50.00%) -0.7071* C 3 s( 36.30%)p 1.75( 63.65%)d 0.00( 0.05%) -0.0000 0.6025 -0.0082 0.0027 -0.0836 -0.0235 -0.1292 -0.0416 0.7811 0.0209 -0.0000 -0.0005 -0.0004 -0.0002 0.0216 112. (0.03510) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0050 -0.0049 -0.0003 0.8628 -0.0201 -0.5038 0.0152 -0.0053 -0.0008 0.0020 -0.0269 0.0158 0.0041 0.0002 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0000 0.0050 -0.0049 -0.0003 0.8628 -0.0201 -0.5038 0.0152 0.0053 0.0008 0.0020 0.0269 -0.0158 0.0041 0.0002 113. (0.02489) BD*( 1) C 2 - H 16 ( 38.31%) 0.6190* C 2 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) 0.0002 -0.5821 -0.0008 0.0018 0.2951 -0.0031 0.5054 -0.0051 -0.5640 0.0032 -0.0078 0.0100 0.0170 0.0043 -0.0043 ( 61.69%) -0.7854* H 16 s(100.00%) -1.0000 -0.0037 114. (0.01040) BD*( 1) C 3 - C 4 ( 50.95%) 0.7138* C 3 s( 29.67%)p 2.37( 70.27%)d 0.00( 0.05%) -0.0001 0.5447 0.0068 -0.0003 0.3999 -0.0021 0.6870 -0.0110 -0.2629 -0.0398 0.0178 -0.0016 -0.0025 -0.0102 -0.0098 ( 49.05%) -0.7004* C 4 s( 25.02%)p 2.99( 74.93%)d 0.00( 0.06%) 0.0002 0.5002 -0.0021 -0.0001 -0.4410 0.0157 -0.7336 -0.0102 -0.1246 -0.0265 0.0182 -0.0017 -0.0003 -0.0100 -0.0114 115. (0.02489) BD*( 1) C 3 - H 15 ( 38.31%) 0.6190* C 3 s( 33.89%)p 1.95( 66.06%)d 0.00( 0.05%) -0.0002 0.5821 0.0008 -0.0018 -0.2951 0.0031 -0.5054 0.0051 -0.5640 0.0032 0.0078 0.0100 0.0170 -0.0043 0.0043 ( 61.69%) -0.7854* H 15 s(100.00%) 1.0000 0.0037 116. (0.02393) BD*( 1) C 4 - C 5 ( 49.68%) 0.7049* C 4 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) -0.0000 -0.5256 0.0060 -0.0017 0.4303 -0.0121 -0.6690 -0.0042 0.2994 0.0285 0.0150 -0.0033 0.0079 0.0055 0.0084 ( 50.32%) -0.7093* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) -0.0003 -0.5113 0.0053 -0.0012 -0.4195 -0.0061 0.7263 0.0070 -0.1846 0.0219 0.0148 -0.0049 0.0085 0.0080 0.0079 117. (0.02193) BD*( 1) C 4 - H 14 ( 37.62%) 0.6134* C 4 s( 25.53%)p 2.91( 74.41%)d 0.00( 0.06%) 0.0002 -0.5053 0.0019 0.0009 -0.7778 0.0097 0.0610 0.0007 0.3678 0.0012 0.0037 0.0158 -0.0016 -0.0173 0.0069 ( 62.38%) -0.7898* H 14 s(100.00%) -1.0000 -0.0037 118. (0.01185) BD*( 1) C 5 - C 6 ( 49.82%) 0.7059* C 5 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) -0.0001 -0.5101 0.0044 -0.0015 -0.0582 0.0040 -0.5580 -0.0244 -0.6510 0.0108 -0.0019 -0.0025 -0.0169 0.0055 -0.0094 ( 50.18%) -0.7083* C 6 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) -0.0002 -0.5114 0.0041 -0.0015 0.0848 0.0096 0.4804 -0.0181 0.7067 0.0184 -0.0020 -0.0020 -0.0173 0.0067 -0.0087 119. (0.00918) BD*( 1) C 5 - H 12 ( 38.00%) 0.6165* C 5 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) -0.0001 0.4943 -0.0006 -0.0009 0.3301 -0.0180 0.3551 -0.0053 -0.7209 0.0011 0.0072 -0.0130 -0.0152 -0.0001 0.0136 ( 62.00%) -0.7874* H 12 s(100.00%) 1.0000 0.0011 120. (0.01261) BD*( 1) C 5 - H 13 ( 38.22%) 0.6183* C 5 s( 23.32%)p 3.28( 76.61%)d 0.00( 0.07%) -0.0001 0.4829 0.0076 -0.0013 -0.8429 0.0059 -0.1837 0.0105 -0.1459 -0.0210 0.0096 0.0059 0.0010 0.0198 -0.0115 ( 61.78%) -0.7860* H 13 s(100.00%) 1.0000 0.0024 121. (0.01185) BD*( 1) C 6 - C 7 ( 50.18%) 0.7083* C 6 s( 26.15%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0002 0.5114 -0.0041 0.0015 -0.0848 -0.0096 -0.4804 0.0181 0.7067 0.0184 0.0020 -0.0020 -0.0173 -0.0067 0.0087 ( 49.82%) -0.7059* C 7 s( 26.03%)p 2.84( 73.93%)d 0.00( 0.04%) 0.0001 0.5101 -0.0044 0.0015 0.0582 -0.0040 0.5580 0.0244 -0.6510 0.0108 0.0019 -0.0025 -0.0169 -0.0055 0.0094 122. (0.01321) BD*( 1) C 6 - H 10 ( 38.54%) 0.6208* C 6 s( 22.99%)p 3.35( 76.94%)d 0.00( 0.07%) 0.0001 -0.4794 -0.0080 0.0015 -0.7947 0.0130 -0.3706 -0.0192 -0.0000 0.0000 -0.0164 -0.0000 -0.0000 -0.0157 0.0137 ( 61.46%) -0.7840* H 10 s(100.00%) -1.0000 -0.0024 123. (0.01035) BD*( 1) C 6 - H 11 ( 38.06%) 0.6170* C 6 s( 24.63%)p 3.06( 75.30%)d 0.00( 0.06%) -0.0000 0.4963 -0.0015 -0.0010 -0.5938 0.0165 0.6325 0.0011 0.0000 -0.0000 -0.0215 0.0000 0.0000 -0.0023 -0.0134 ( 61.94%) -0.7870* H 11 s(100.00%) 1.0000 0.0015 124. (0.01261) BD*( 1) C 7 - H 8 ( 38.22%) 0.6183* C 7 s( 23.32%)p 3.28( 76.61%)d 0.00( 0.07%) -0.0001 0.4829 0.0076 -0.0013 -0.8429 0.0059 -0.1837 0.0105 0.1459 0.0210 0.0096 -0.0059 -0.0010 0.0198 -0.0115 ( 61.78%) -0.7860* H 8 s(100.00%) 1.0000 0.0024 125. (0.00918) BD*( 1) C 7 - H 9 ( 38.00%) 0.6165* C 7 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.06%) 0.0001 -0.4943 0.0006 0.0009 -0.3301 0.0180 -0.3551 0.0053 -0.7209 0.0011 -0.0072 -0.0130 -0.0152 0.0001 -0.0136 ( 62.00%) -0.7874* H 9 s(100.00%) -1.0000 -0.0011 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 94.6 240.1 80.0 240.2 14.6 68.9 59.5 16.5 2. BD ( 1) C 1 - C 4 180.0 0.0 168.4 32.7 11.6 11.6 32.7 11.6 3. BD ( 1) C 1 - C 7 73.9 120.7 67.5 121.8 6.5 100.9 300.1 5.3 5. BD ( 1) C 2 - C 3 180.0 0.0 165.9 237.9 14.1 14.1 237.9 14.1 6. BD ( 2) C 2 - C 3 180.0 0.0 90.4 329.9 89.6 89.6 329.9 89.6 8. BD ( 1) C 3 - C 4 94.6 60.1 111.1 59.5 16.5 100.0 240.2 14.6 10. BD ( 1) C 4 - C 5 106.1 120.7 112.5 121.8 6.5 79.1 300.1 5.3 12. BD ( 1) C 5 - C 6 37.8 82.4 42.4 84.7 4.9 146.9 258.5 5.2 14. BD ( 1) C 5 - H 13 99.9 192.2 101.1 191.7 1.3 -- -- -- 15. BD ( 1) C 6 - C 7 37.8 262.4 33.1 258.5 5.2 137.6 84.7 4.9 16. BD ( 1) C 6 - H 10 90.0 25.4 90.0 26.5 1.1 -- -- -- 18. BD ( 1) C 7 - H 8 80.1 192.2 78.9 191.7 1.3 -- -- -- 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 / 49. RY*( 3) C 3 0.68 1.23 0.026 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 7 0.95 1.66 0.036 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - C 7 0.53 0.95 0.020 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - H 17 0.58 1.04 0.022 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 1.31 1.22 0.036 1. BD ( 1) C 1 - C 2 /113. BD*( 1) C 2 - H 16 0.56 1.04 0.022 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 3 - H 15 8.33 1.04 0.083 1. BD ( 1) C 1 - C 2 /116. BD*( 1) C 4 - C 5 0.80 0.95 0.025 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 4 - H 14 1.37 1.04 0.034 1. BD ( 1) C 1 - C 2 /121. BD*( 1) C 6 - C 7 0.79 0.94 0.025 2. BD ( 1) C 1 - C 4 / 67. RY*( 1) C 5 0.57 1.60 0.027 2. BD ( 1) C 1 - C 4 / 87. RY*( 1) C 7 0.57 1.60 0.027 2. BD ( 1) C 1 - C 4 /110. BD*( 1) C 1 - H 17 0.53 0.99 0.021 2. BD ( 1) C 1 - C 4 /113. BD*( 1) C 2 - H 16 6.24 0.99 0.070 2. BD ( 1) C 1 - C 4 /115. BD*( 1) C 3 - H 15 6.24 0.99 0.070 2. BD ( 1) C 1 - C 4 /117. BD*( 1) C 4 - H 14 0.53 0.99 0.021 2. BD ( 1) C 1 - C 4 /118. BD*( 1) C 5 - C 6 0.55 0.89 0.020 2. BD ( 1) C 1 - C 4 /119. BD*( 1) C 5 - H 12 1.02 0.98 0.028 2. BD ( 1) C 1 - C 4 /120. BD*( 1) C 5 - H 13 0.54 0.97 0.021 2. BD ( 1) C 1 - C 4 /121. BD*( 1) C 6 - C 7 0.55 0.89 0.020 2. BD ( 1) C 1 - C 4 /124. BD*( 1) C 7 - H 8 0.54 0.97 0.021 2. BD ( 1) C 1 - C 4 /125. BD*( 1) C 7 - H 9 1.02 0.98 0.028 3. BD ( 1) C 1 - C 7 / 38. RY*( 2) C 2 1.07 1.37 0.034 3. BD ( 1) C 1 - C 7 / 59. RY*( 3) C 4 0.55 1.63 0.027 3. BD ( 1) C 1 - C 7 /107. BD*( 1) C 1 - C 2 0.54 0.98 0.021 3. BD ( 1) C 1 - C 7 /110. BD*( 1) C 1 - H 17 0.56 1.05 0.022 3. BD ( 1) C 1 - C 7 /112. BD*( 2) C 2 - C 3 1.43 0.63 0.027 3. BD ( 1) C 1 - C 7 /117. BD*( 1) C 4 - H 14 1.01 1.05 0.029 3. BD ( 1) C 1 - C 7 /121. BD*( 1) C 6 - C 7 0.51 0.95 0.020 3. BD ( 1) C 1 - C 7 /123. BD*( 1) C 6 - H 11 1.90 1.04 0.040 3. BD ( 1) C 1 - C 7 /125. BD*( 1) C 7 - H 9 0.64 1.04 0.023 4. BD ( 1) C 1 - H 17 / 87. RY*( 1) C 7 0.63 1.59 0.028 4. BD ( 1) C 1 - H 17 /112. BD*( 2) C 2 - C 3 2.20 0.55 0.031 4. BD ( 1) C 1 - H 17 /116. BD*( 1) C 4 - C 5 0.72 0.88 0.022 4. BD ( 1) C 1 - H 17 /124. BD*( 1) C 7 - H 8 1.36 0.95 0.032 5. BD ( 1) C 2 - C 3 / 28. RY*( 2) C 1 0.62 1.67 0.029 5. BD ( 1) C 2 - C 3 / 58. RY*( 2) C 4 0.62 1.67 0.029 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 0.82 1.10 0.027 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - C 7 1.31 1.08 0.034 5. BD ( 1) C 2 - C 3 /110. BD*( 1) C 1 - H 17 1.32 1.17 0.035 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 2 - H 16 1.96 1.18 0.043 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - C 4 0.82 1.10 0.027 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 3 - H 15 1.96 1.18 0.043 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 4 - C 5 1.31 1.08 0.034 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 14 1.32 1.17 0.035 6. BD ( 2) C 2 - C 3 /109. BD*( 1) C 1 - C 7 4.01 0.64 0.046 6. BD ( 2) C 2 - C 3 /110. BD*( 1) C 1 - H 17 3.37 0.73 0.045 6. BD ( 2) C 2 - C 3 /116. BD*( 1) C 4 - C 5 4.01 0.64 0.046 6. BD ( 2) C 2 - C 3 /117. BD*( 1) C 4 - H 14 3.37 0.73 0.045 7. BD ( 1) C 2 - H 16 / 27. RY*( 1) C 1 0.54 1.61 0.026 7. BD ( 1) C 2 - H 16 / 47. RY*( 1) C 3 0.76 2.07 0.035 7. BD ( 1) C 2 - H 16 /111. BD*( 1) C 2 - C 3 1.27 1.19 0.035 7. BD ( 1) C 2 - H 16 /114. BD*( 1) C 3 - C 4 0.96 0.94 0.027 8. BD ( 1) C 3 - C 4 / 39. RY*( 3) C 2 0.68 1.23 0.026 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 5 0.95 1.66 0.036 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 1 - C 7 0.80 0.95 0.025 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 1 - H 17 1.37 1.04 0.034 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 1.31 1.22 0.036 8. BD ( 1) C 3 - C 4 /113. BD*( 1) C 2 - H 16 8.33 1.04 0.083 8. BD ( 1) C 3 - C 4 /115. BD*( 1) C 3 - H 15 0.56 1.04 0.022 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 4 - C 5 0.53 0.95 0.020 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 14 0.58 1.04 0.022 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - C 6 0.79 0.94 0.025 9. BD ( 1) C 3 - H 15 / 37. RY*( 1) C 2 0.76 2.07 0.035 9. BD ( 1) C 3 - H 15 / 57. RY*( 1) C 4 0.54 1.61 0.026 9. BD ( 1) C 3 - H 15 /107. BD*( 1) C 1 - C 2 0.96 0.94 0.027 9. BD ( 1) C 3 - H 15 /111. BD*( 1) C 2 - C 3 1.27 1.19 0.035 10. BD ( 1) C 4 - C 5 / 29. RY*( 3) C 1 0.55 1.63 0.027 10. BD ( 1) C 4 - C 5 / 48. RY*( 2) C 3 1.07 1.37 0.034 10. BD ( 1) C 4 - C 5 /110. BD*( 1) C 1 - H 17 1.01 1.05 0.029 10. BD ( 1) C 4 - C 5 /112. BD*( 2) C 2 - C 3 1.43 0.63 0.027 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - C 4 0.54 0.98 0.021 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 14 0.56 1.05 0.022 10. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - C 6 0.51 0.95 0.020 10. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - H 12 0.64 1.04 0.023 10. BD ( 1) C 4 - C 5 /123. BD*( 1) C 6 - H 11 1.90 1.04 0.040 11. BD ( 1) C 4 - H 14 / 67. RY*( 1) C 5 0.63 1.59 0.028 11. BD ( 1) C 4 - H 14 /109. BD*( 1) C 1 - C 7 0.72 0.88 0.022 11. BD ( 1) C 4 - H 14 /112. BD*( 2) C 2 - C 3 2.20 0.55 0.031 11. BD ( 1) C 4 - H 14 /120. BD*( 1) C 5 - H 13 1.36 0.95 0.032 12. BD ( 1) C 5 - C 6 / 58. RY*( 2) C 4 0.70 1.54 0.029 12. BD ( 1) C 5 - C 6 / 87. RY*( 1) C 7 0.60 1.66 0.028 12. BD ( 1) C 5 - C 6 /108. BD*( 1) C 1 - C 4 0.86 0.90 0.025 12. BD ( 1) C 5 - C 6 /114. BD*( 1) C 3 - C 4 1.72 0.97 0.037 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 4 - C 5 0.71 0.95 0.023 12. BD ( 1) C 5 - C 6 /119. BD*( 1) C 5 - H 12 0.51 1.04 0.021 12. BD ( 1) C 5 - C 6 /123. BD*( 1) C 6 - H 11 0.55 1.04 0.021 12. BD ( 1) C 5 - C 6 /125. BD*( 1) C 7 - H 9 1.93 1.04 0.040 13. BD ( 1) C 5 - H 12 / 78. RY*( 2) C 6 0.56 1.54 0.026 13. BD ( 1) C 5 - H 12 /108. BD*( 1) C 1 - C 4 1.16 0.82 0.028 13. BD ( 1) C 5 - H 12 /114. BD*( 1) C 3 - C 4 0.76 0.90 0.023 13. BD ( 1) C 5 - H 12 /121. BD*( 1) C 6 - C 7 2.03 0.87 0.038 14. BD ( 1) C 5 - H 13 / 57. RY*( 1) C 4 0.68 1.55 0.029 14. BD ( 1) C 5 - H 13 / 77. RY*( 1) C 6 0.54 1.62 0.026 14. BD ( 1) C 5 - H 13 /117. BD*( 1) C 4 - H 14 1.63 0.96 0.035 14. BD ( 1) C 5 - H 13 /122. BD*( 1) C 6 - H 10 2.36 0.94 0.042 15. BD ( 1) C 6 - C 7 / 28. RY*( 2) C 1 0.70 1.54 0.029 15. BD ( 1) C 6 - C 7 / 67. RY*( 1) C 5 0.60 1.66 0.028 15. BD ( 1) C 6 - C 7 /107. BD*( 1) C 1 - C 2 1.72 0.97 0.037 15. BD ( 1) C 6 - C 7 /108. BD*( 1) C 1 - C 4 0.86 0.90 0.025 15. BD ( 1) C 6 - C 7 /109. BD*( 1) C 1 - C 7 0.71 0.95 0.023 15. BD ( 1) C 6 - C 7 /119. BD*( 1) C 5 - H 12 1.93 1.04 0.040 15. BD ( 1) C 6 - C 7 /123. BD*( 1) C 6 - H 11 0.55 1.04 0.021 15. BD ( 1) C 6 - C 7 /125. BD*( 1) C 7 - H 9 0.51 1.04 0.021 16. BD ( 1) C 6 - H 10 / 67. RY*( 1) C 5 0.58 1.58 0.027 16. BD ( 1) C 6 - H 10 / 87. RY*( 1) C 7 0.58 1.58 0.027 16. BD ( 1) C 6 - H 10 /120. BD*( 1) C 5 - H 13 2.40 0.94 0.042 16. BD ( 1) C 6 - H 10 /124. BD*( 1) C 7 - H 8 2.40 0.94 0.042 17. BD ( 1) C 6 - H 11 / 68. RY*( 2) C 5 0.55 1.53 0.026 17. BD ( 1) C 6 - H 11 / 88. RY*( 2) C 7 0.55 1.53 0.026 17. BD ( 1) C 6 - H 11 /109. BD*( 1) C 1 - C 7 1.93 0.87 0.037 17. BD ( 1) C 6 - H 11 /116. BD*( 1) C 4 - C 5 1.93 0.87 0.037 18. BD ( 1) C 7 - H 8 / 27. RY*( 1) C 1 0.68 1.55 0.029 18. BD ( 1) C 7 - H 8 / 77. RY*( 1) C 6 0.54 1.62 0.026 18. BD ( 1) C 7 - H 8 /110. BD*( 1) C 1 - H 17 1.63 0.96 0.035 18. BD ( 1) C 7 - H 8 /122. BD*( 1) C 6 - H 10 2.36 0.94 0.042 19. BD ( 1) C 7 - H 9 / 78. RY*( 2) C 6 0.56 1.54 0.026 19. BD ( 1) C 7 - H 9 /107. BD*( 1) C 1 - C 2 0.76 0.90 0.023 19. BD ( 1) C 7 - H 9 /108. BD*( 1) C 1 - C 4 1.16 0.82 0.028 19. BD ( 1) C 7 - H 9 /118. BD*( 1) C 5 - C 6 2.03 0.87 0.038 20. CR ( 1) C 1 / 58. RY*( 2) C 4 0.59 11.02 0.072 20. CR ( 1) C 1 / 89. RY*( 3) C 7 0.77 10.86 0.082 20. CR ( 1) C 1 /113. BD*( 1) C 2 - H 16 0.84 10.53 0.084 21. CR ( 1) C 2 / 27. RY*( 1) C 1 0.54 11.11 0.069 21. CR ( 1) C 2 / 49. RY*( 3) C 3 2.45 10.70 0.145 21. CR ( 1) C 2 /111. BD*( 1) C 2 - C 3 1.26 10.70 0.104 21. CR ( 1) C 2 /115. BD*( 1) C 3 - H 15 1.61 10.52 0.117 22. CR ( 1) C 3 / 39. RY*( 3) C 2 2.45 10.70 0.145 22. CR ( 1) C 3 / 57. RY*( 1) C 4 0.54 11.11 0.069 22. CR ( 1) C 3 /111. BD*( 1) C 2 - C 3 1.26 10.70 0.104 22. CR ( 1) C 3 /113. BD*( 1) C 2 - H 16 1.61 10.52 0.117 23. CR ( 1) C 4 / 28. RY*( 2) C 1 0.59 11.02 0.072 23. CR ( 1) C 4 / 69. RY*( 3) C 5 0.77 10.86 0.082 23. CR ( 1) C 4 /115. BD*( 1) C 3 - H 15 0.84 10.53 0.084 24. CR ( 1) C 5 / 59. RY*( 3) C 4 0.77 11.10 0.082 24. CR ( 1) C 5 / 79. RY*( 3) C 6 0.76 10.79 0.081 25. CR ( 1) C 6 / 69. RY*( 3) C 5 0.58 10.85 0.071 25. CR ( 1) C 6 / 89. RY*( 3) C 7 0.58 10.85 0.071 26. CR ( 1) C 7 / 29. RY*( 3) C 1 0.77 11.10 0.082 26. CR ( 1) C 7 / 79. RY*( 3) C 6 0.76 10.79 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H10) 1. BD ( 1) C 1 - C 2 1.97444 -0.55942 115(v),117(v),111(g),87(v) 121(v),116(v),49(v),110(g) 113(g),109(g) 2. BD ( 1) C 1 - C 4 1.96216 -0.50645 113(v),115(v),119(v),125(v) 67(v),87(v),118(v),121(v) 120(v),124(v),110(g),117(g) 3. BD ( 1) C 1 - C 7 1.98054 -0.56664 123(v),112(v),38(v),117(v) 125(g),110(g),59(v),107(g) 121(g) 4. BD ( 1) C 1 - H 17 1.98010 -0.48808 112(v),124(v),116(v),87(v) 5. BD ( 1) C 2 - C 3 1.98678 -0.68990 113(g),115(g),110(v),117(v) 109(v),116(v),107(g),114(g) 28(v),58(v) 6. BD ( 2) C 2 - C 3 1.94656 -0.25047 109(v),116(v),110(v),117(v) 7. BD ( 1) C 2 - H 16 1.99385 -0.53108 111(g),114(v),47(v),27(v) 8. BD ( 1) C 3 - C 4 1.97444 -0.55942 113(v),110(v),111(g),67(v) 118(v),109(v),39(v),117(g) 115(g),116(g) 9. BD ( 1) C 3 - H 15 1.99385 -0.53108 111(g),107(v),37(v),57(v) 10. BD ( 1) C 4 - C 5 1.98054 -0.56664 123(v),112(v),48(v),110(v) 119(g),117(g),29(v),114(g) 118(g) 11. BD ( 1) C 4 - H 14 1.98010 -0.48808 112(v),120(v),109(v),67(v) 12. BD ( 1) C 5 - C 6 1.98349 -0.56056 125(v),114(v),108(v),116(g) 58(v),87(v),123(g),119(g) 13. BD ( 1) C 5 - H 12 1.98504 -0.48315 121(v),108(v),114(v),78(v) 14. BD ( 1) C 5 - H 13 1.98475 -0.47758 122(v),117(v),57(v),77(v) 15. BD ( 1) C 6 - C 7 1.98349 -0.56056 119(v),107(v),108(v),109(g) 28(v),67(v),123(g),125(g) 16. BD ( 1) C 6 - H 10 1.98329 -0.47767 120(v),124(v),67(v),87(v) 17. BD ( 1) C 6 - H 11 1.98559 -0.48447 109(v),116(v),68(v),88(v) 18. BD ( 1) C 7 - H 8 1.98475 -0.47758 122(v),110(v),27(v),77(v) 19. BD ( 1) C 7 - H 9 1.98504 -0.48315 118(v),108(v),107(v),78(v) 20. CR ( 1) C 1 1.99922 -10.04636 113(v),89(v),58(v) 21. CR ( 1) C 2 1.99897 -10.03673 49(v),115(v),111(g),27(v) 22. CR ( 1) C 3 1.99897 -10.03673 39(v),113(v),111(g),57(v) 23. CR ( 1) C 4 1.99922 -10.04636 115(v),69(v),28(v) 24. CR ( 1) C 5 1.99930 -10.03754 59(v),79(v) 25. CR ( 1) C 6 1.99935 -10.04199 69(v),89(v) 26. CR ( 1) C 7 1.99930 -10.03754 29(v),79(v) 27. RY*( 1) C 1 0.00332 1.07579 28. RY*( 2) C 1 0.00217 0.97706 29. RY*( 3) C 1 0.00159 1.06283 30. RY*( 4) C 1 0.00102 1.54417 31. RY*( 5) C 1 0.00049 1.97666 32. RY*( 6) C 1 0.00039 2.07153 33. RY*( 7) C 1 0.00019 1.85769 34. RY*( 8) C 1 0.00005 2.19403 35. RY*( 9) C 1 0.00004 2.09666 36. RY*( 10) C 1 0.00001 4.20646 37. RY*( 1) C 2 0.00290 1.53659 38. RY*( 2) C 2 0.00213 0.80315 39. RY*( 3) C 2 0.00144 0.66604 40. RY*( 4) C 2 0.00041 1.28978 41. RY*( 5) C 2 0.00013 1.68765 42. RY*( 6) C 2 0.00005 1.93922 43. RY*( 7) C 2 0.00003 2.34800 44. RY*( 8) C 2 0.00001 2.13162 45. RY*( 9) C 2 0.00001 1.95302 46. RY*( 10) C 2 0.00000 4.04856 47. RY*( 1) C 3 0.00290 1.53659 48. RY*( 2) C 3 0.00213 0.80315 49. RY*( 3) C 3 0.00144 0.66604 50. RY*( 4) C 3 0.00041 1.28978 51. RY*( 5) C 3 0.00013 1.68765 52. RY*( 6) C 3 0.00005 1.93922 53. RY*( 7) C 3 0.00003 2.34800 54. RY*( 8) C 3 0.00001 2.13162 55. RY*( 9) C 3 0.00001 1.95302 56. RY*( 10) C 3 0.00000 4.04856 57. RY*( 1) C 4 0.00332 1.07579 58. RY*( 2) C 4 0.00217 0.97706 59. RY*( 3) C 4 0.00159 1.06283 60. RY*( 4) C 4 0.00102 1.54417 61. RY*( 5) C 4 0.00049 1.97666 62. RY*( 6) C 4 0.00039 2.07153 63. RY*( 7) C 4 0.00019 1.85769 64. RY*( 8) C 4 0.00005 2.19403 65. RY*( 9) C 4 0.00004 2.09666 66. RY*( 10) C 4 0.00001 4.20646 67. RY*( 1) C 5 0.00473 1.09766 68. RY*( 2) C 5 0.00128 1.04196 69. RY*( 3) C 5 0.00069 0.81274 70. RY*( 4) C 5 0.00034 1.57313 71. RY*( 5) C 5 0.00026 1.91247 72. RY*( 6) C 5 0.00009 1.96896 73. RY*( 7) C 5 0.00007 1.93001 74. RY*( 8) C 5 0.00002 2.11151 75. RY*( 9) C 5 0.00002 2.15078 76. RY*( 10) C 5 0.00000 3.95512 77. RY*( 1) C 6 0.00286 1.14593 78. RY*( 2) C 6 0.00134 1.05458 79. RY*( 3) C 6 0.00072 0.75710 80. RY*( 4) C 6 0.00030 1.52320 81. RY*( 5) C 6 0.00026 1.86337 82. RY*( 6) C 6 0.00010 1.65510 83. RY*( 7) C 6 0.00008 2.19398 84. RY*( 8) C 6 0.00002 2.15549 85. RY*( 9) C 6 0.00002 1.99326 86. RY*( 10) C 6 0.00000 4.03309 87. RY*( 1) C 7 0.00473 1.09766 88. RY*( 2) C 7 0.00128 1.04196 89. RY*( 3) C 7 0.00069 0.81274 90. RY*( 4) C 7 0.00034 1.57313 91. RY*( 5) C 7 0.00026 1.91247 92. RY*( 6) C 7 0.00009 1.96896 93. RY*( 7) C 7 0.00007 1.93001 94. RY*( 8) C 7 0.00002 2.11151 95. RY*( 9) C 7 0.00002 2.15078 96. RY*( 10) C 7 0.00000 3.95512 97. RY*( 1) H 8 0.00158 0.66652 98. RY*( 1) H 9 0.00104 0.64101 99. RY*( 1) H 10 0.00160 0.66023 100. RY*( 1) H 11 0.00109 0.63855 101. RY*( 1) H 12 0.00104 0.64101 102. RY*( 1) H 13 0.00158 0.66652 103. RY*( 1) H 14 0.00152 0.62190 104. RY*( 1) H 15 0.00098 0.54604 105. RY*( 1) H 16 0.00098 0.54604 106. RY*( 1) H 17 0.00152 0.62190 107. BD*( 1) C 1 - C 2 0.01040 0.41245 108. BD*( 1) C 1 - C 4 0.01679 0.34149 109. BD*( 1) C 1 - C 7 0.02393 0.38851 110. BD*( 1) C 1 - H 17 0.02193 0.48157 111. BD*( 1) C 2 - C 3 0.00544 0.66179 112. BD*( 2) C 2 - C 3 0.03510 0.06374 113. BD*( 1) C 2 - H 16 0.02489 0.48524 114. BD*( 1) C 3 - C 4 0.01040 0.41245 115. BD*( 1) C 3 - H 15 0.02489 0.48524 116. BD*( 1) C 4 - C 5 0.02393 0.38851 117. BD*( 1) C 4 - H 14 0.02193 0.48157 118. BD*( 1) C 5 - C 6 0.01185 0.38449 119. BD*( 1) C 5 - H 12 0.00918 0.47447 120. BD*( 1) C 5 - H 13 0.01261 0.46533 121. BD*( 1) C 6 - C 7 0.01185 0.38449 122. BD*( 1) C 6 - H 10 0.01321 0.46023 123. BD*( 1) C 6 - H 11 0.01035 0.47657 124. BD*( 1) C 7 - H 8 0.01261 0.46533 125. BD*( 1) C 7 - H 9 0.00918 0.47447 ------------------------------- Total Lewis 51.62311 ( 99.2752%) Valence non-Lewis 0.31047 ( 0.5971%) Rydberg non-Lewis 0.06641 ( 0.1277%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-47\SP\RB3LYP\6-31G(d)\C7H10\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C7H10\\0,1\C\C,1,1.523879974\C,2,1.339646,1,94.58538229\C,3,1.5238799 74,2,94.58538229,1,0.,0\C,4,1.546892298,3,119.4914536,2,-105.9449981,0 \C,5,1.544655592,4,104.029175,3,116.8894289,0\C,1,1.546892298,2,119.49 14536,3,105.9449981,0\H,7,1.097039727,1,110.3142634,2,0.88607506,0\H,7 ,1.095689599,1,112.9205722,2,120.8677121,0\H,6,1.098821333,5,109.44558 6,4,79.31806875,0\H,6,1.096540934,5,113.207048,4,-161.4172194,0\H,5,1. 095689599,4,112.9205722,3,-120.8677121,0\H,5,1.097039727,4,110.3142634 ,3,-0.88607506,0\H,4,1.097135117,3,115.2426453,2,115.5496885,0\H,3,1.0 87932135,2,133.5701713,1,-179.6238756,0\H,2,1.087932135,3,133.5701713, 4,179.6238756,0\H,1,1.097135117,2,115.2426453,3,-115.5496885,0\\Versio n=ES64L-G16RevB.01\State=1-A'\HF=-272.7033839\RMSD=5.025e-09\Dipole=0. 0059716,-0.0141756,-0.0744572\Quadrupole=0.4304536,-0.6896039,0.259150 3,0.0294532,0.0138277,-0.3672404\PG=CS [SG(C1H2),X(C6H8)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:44:26 2019.