Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610681/Gau-650.inp" -scrdir="/scratch/webmo-5066/610681/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 651. 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 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 6 B8 7 A7 2 D6 0 H 6 B9 7 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.5129 B2 1.34278 B3 1.33978 B4 1.50248 B5 1.53477 B6 1.34313 B7 1.10357 B8 1.11567 B9 1.11567 B10 1.11569 B11 1.11569 B12 1.10449 B13 1.10353 B14 1.11355 B15 1.1141 B16 1.1141 A1 119.17396 A2 123.26315 A3 123.93113 A4 113.53036 A5 120.6381 A6 119.26574 A7 107.85182 A8 107.85182 A9 107.97244 A10 107.97244 A11 119.12349 A12 118.58712 A13 112.95236 A14 110.36054 A15 110.36054 D1 -180. D2 0. D3 0. D4 -180. D5 0. D6 122.55262 D7 -122.55262 D8 122.40023 D9 -122.40023 D10 180. D11 0. D12 180. D13 -58.59216 D14 58.59216 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 1.512896 3 6 0 1.172442 0.000000 2.167452 4 6 0 1.267981 0.000000 3.503822 5 6 0 0.084341 0.000000 4.429260 6 6 0 -1.265092 0.000000 3.698122 7 6 0 -1.155630 0.000000 2.197371 8 1 0 -2.110422 0.000000 1.643983 9 1 0 -1.859870 0.895121 3.997665 10 1 0 -1.859870 -0.895121 3.997665 11 1 0 0.163393 -0.896044 5.089282 12 1 0 0.163393 0.896044 5.089282 13 1 0 2.268707 0.000000 3.971198 14 1 0 2.105841 0.000000 1.578774 15 1 0 -1.025388 0.000000 -0.434245 16 1 0 0.544312 0.891453 -0.387624 17 1 0 0.544312 -0.891453 -0.387624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512896 0.000000 3 C 2.464238 1.342782 0.000000 4 C 3.726197 2.360416 1.339781 0.000000 5 C 4.430062 2.917583 2.509927 1.502477 0.000000 6 C 3.908525 2.525009 2.878285 2.540514 1.534774 7 C 2.482724 1.343125 2.328264 2.753308 2.553205 8 H 2.675175 2.114489 3.324337 3.856502 3.546090 9 H 4.499076 3.230238 3.653196 3.290680 2.183455 10 H 4.499076 3.230238 3.653196 3.290680 2.183455 11 H 5.170144 3.690546 3.218410 2.129951 1.115695 12 H 5.170144 3.690546 3.218410 2.129951 1.115695 13 H 4.573560 3.345188 2.110757 1.104488 2.231877 14 H 2.631937 2.106871 1.103529 2.099481 3.494529 15 H 1.113548 2.200631 3.405773 4.557183 4.988505 16 H 1.114099 2.168627 2.778066 4.057307 4.920227 17 H 1.114099 2.168627 2.778066 4.057307 4.920227 6 7 8 9 10 6 C 0.000000 7 C 1.504738 0.000000 8 H 2.221277 1.103570 0.000000 9 H 1.115674 2.130318 2.530581 0.000000 10 H 1.115674 2.130318 2.530581 1.790243 0.000000 11 H 2.186045 3.302403 4.224123 2.914361 2.298961 12 H 2.186045 3.302403 4.224123 2.298961 2.914361 13 H 3.544335 3.856494 4.959103 4.224582 4.224582 14 H 3.981812 3.319616 4.216767 4.730660 4.730660 15 H 4.139314 2.634837 2.344426 4.597764 4.597764 16 H 4.556529 3.219735 3.459730 5.001087 5.310622 17 H 4.556529 3.219735 3.459730 5.310622 5.001087 11 12 13 14 15 11 H 0.000000 12 H 1.792089 0.000000 13 H 2.546636 2.546636 0.000000 14 H 4.110920 4.110920 2.397961 0.000000 15 H 5.720616 5.720616 5.500818 3.722478 0.000000 16 H 5.773799 5.490139 4.771536 2.664542 1.805774 17 H 5.490139 5.773799 4.771536 2.664542 1.805774 16 17 16 H 0.000000 17 H 1.782905 0.000000 Stoichiometry C7H10 Framework group CS[SG(C7H4),X(H6)] Deg. of freedom 28 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 -0.013210 2.484823 0.000000 2 6 0 0.000000 0.971985 0.000000 3 6 0 1.178113 0.327691 0.000000 4 6 0 1.285317 -1.007793 0.000000 5 6 0 0.109803 -1.943531 -0.000000 6 6 0 -1.245963 -1.224204 -0.000000 7 6 0 -1.149609 0.277445 -0.000000 8 1 0 -2.109197 0.822476 -0.000000 9 1 0 -1.838103 -1.528929 0.895121 10 1 0 -1.838103 -1.528929 -0.895121 11 1 0 0.194616 -2.602838 -0.896044 12 1 0 0.194616 -2.602838 0.896044 13 1 0 2.290086 -1.466413 0.000000 14 1 0 2.106336 0.924498 0.000000 15 1 0 -1.042351 2.910099 -0.000000 16 1 0 0.527697 2.877186 0.891453 17 1 0 0.527697 2.877186 -0.891453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1211063 2.3472406 1.6606674 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 91 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 34 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 287.5108100187 Hartrees. NAtoms= 17 NActive= 17 NUniq= 14 SFac= 1.47D+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= 7.49D-04 NBF= 91 34 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 91 34 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=47249827. 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) = -272.720169434 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0094 ********************************************************************** 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 -- -10.18808 -10.18646 -10.17945 -10.17941 -10.17247 Alpha occ. eigenvalues -- -10.17113 -10.16606 -0.84476 -0.76400 -0.73369 Alpha occ. eigenvalues -- -0.67659 -0.60404 -0.58441 -0.48848 -0.45307 Alpha occ. eigenvalues -- -0.44704 -0.43917 -0.40517 -0.39226 -0.38152 Alpha occ. eigenvalues -- -0.36982 -0.35969 -0.31771 -0.31632 -0.30106 Alpha occ. eigenvalues -- -0.18946 Alpha virt. eigenvalues -- -0.01939 0.08821 0.10855 0.11710 0.12801 Alpha virt. eigenvalues -- 0.13324 0.14547 0.16684 0.17930 0.19324 Alpha virt. eigenvalues -- 0.19965 0.22550 0.23027 0.24862 0.28631 Alpha virt. eigenvalues -- 0.30993 0.38375 0.44571 0.48832 0.51929 Alpha virt. eigenvalues -- 0.52980 0.55783 0.56360 0.57537 0.60688 Alpha virt. eigenvalues -- 0.62157 0.62662 0.65055 0.67187 0.68344 Alpha virt. eigenvalues -- 0.69179 0.69898 0.74312 0.76147 0.76324 Alpha virt. eigenvalues -- 0.77579 0.84227 0.85264 0.85720 0.86374 Alpha virt. eigenvalues -- 0.87302 0.89619 0.90956 0.91905 0.93081 Alpha virt. eigenvalues -- 0.94503 0.95692 0.97385 1.06241 1.13518 Alpha virt. eigenvalues -- 1.18694 1.19453 1.23048 1.27190 1.34324 Alpha virt. eigenvalues -- 1.39656 1.44453 1.49127 1.49244 1.53024 Alpha virt. eigenvalues -- 1.69579 1.75096 1.83311 1.84338 1.86960 Alpha virt. eigenvalues -- 1.88815 1.90306 1.91196 1.95369 2.01597 Alpha virt. eigenvalues -- 2.02526 2.04964 2.15957 2.18474 2.19509 Alpha virt. eigenvalues -- 2.19973 2.20760 2.29483 2.33120 2.34966 Alpha virt. eigenvalues -- 2.39107 2.39490 2.46617 2.50843 2.60845 Alpha virt. eigenvalues -- 2.67143 2.70318 2.71347 2.76393 2.81806 Alpha virt. eigenvalues -- 3.08281 3.33505 4.11593 4.15992 4.18499 Alpha virt. eigenvalues -- 4.25408 4.36353 4.46281 4.72434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18808 -10.18646 -10.17945 -10.17941 -10.17247 1 1 C 1S -0.00005 -0.00013 -0.00811 0.99281 -0.00535 2 2S -0.00008 -0.00010 -0.00050 0.04991 -0.00045 3 2PX -0.00001 0.00002 -0.00001 0.00011 0.00004 4 2PY -0.00004 0.00005 0.00001 -0.00005 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00121 -0.00040 0.00022 -0.01748 0.00235 7 3PX -0.00006 0.00005 0.00030 -0.00028 -0.00006 8 3PY -0.00047 0.00001 -0.00011 0.00135 -0.00103 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00001 -0.00003 0.00004 -0.00906 0.00003 11 4YY 0.00001 0.00000 0.00007 -0.00917 -0.00003 12 4ZZ -0.00002 -0.00006 0.00005 -0.00906 0.00001 13 4XY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00015 0.00023 0.00131 0.01468 0.32020 17 2S -0.00023 0.00017 0.00014 0.00059 0.01553 18 2PX 0.00001 0.00005 0.00000 0.00005 0.00040 19 2PY 0.00009 0.00003 0.00003 -0.00023 0.00025 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00403 -0.00438 -0.00390 0.00310 0.00180 22 3PX 0.00075 -0.00115 -0.00070 -0.00099 -0.00169 23 3PY -0.00291 0.00281 0.00177 0.00309 -0.00385 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00007 0.00006 -0.00031 -0.00325 26 4YY -0.00004 -0.00004 0.00003 -0.00056 -0.00328 27 4ZZ -0.00009 0.00002 0.00001 -0.00026 -0.00330 28 4XY -0.00001 0.00001 -0.00005 0.00004 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00026 -0.00018 0.03082 0.00061 0.01976 32 2S 0.00012 -0.00027 0.00076 -0.00010 0.00084 33 2PX 0.00003 0.00004 0.00002 -0.00002 0.00014 34 2PY 0.00008 0.00005 0.00042 -0.00011 -0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00402 0.00469 0.00872 -0.00028 -0.00165 37 3PX 0.00294 -0.00243 -0.00242 -0.00090 0.00081 38 3PY 0.00052 -0.00092 -0.00319 0.00171 0.00139 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00001 -0.00002 -0.00057 0.00014 -0.00021 41 4YY 0.00006 -0.00001 -0.00061 -0.00003 -0.00027 42 4ZZ 0.00000 -0.00011 -0.00053 -0.00006 -0.00024 43 4XY -0.00003 -0.00003 0.00005 -0.00002 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.01454 -0.00111 0.99219 0.00802 -0.00064 47 2S 0.00028 0.00008 0.04958 0.00023 -0.00026 48 2PX 0.00022 0.00007 -0.00024 0.00001 0.00007 49 2PY 0.00010 0.00000 -0.00004 0.00001 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00745 -0.00377 -0.01764 0.00183 0.00235 52 3PX -0.00445 0.00189 0.00336 -0.00019 -0.00122 53 3PY -0.00106 -0.00059 -0.00168 0.00125 0.00070 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00043 0.00007 -0.00935 -0.00010 -0.00001 56 4YY -0.00041 0.00003 -0.00906 -0.00004 0.00004 57 4ZZ -0.00037 0.00003 -0.00948 -0.00015 -0.00009 58 4XY -0.00019 -0.00001 0.00000 -0.00002 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.99102 -0.06260 -0.01490 -0.00009 0.00012 62 2S 0.05027 -0.00379 -0.00114 -0.00001 0.00009 63 2PX 0.00002 0.00008 -0.00014 -0.00002 0.00003 64 2PY 0.00005 -0.00003 -0.00019 -0.00002 -0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.02255 0.00942 0.00609 -0.00009 -0.00203 67 3PX -0.00022 -0.00198 0.00084 0.00030 0.00022 68 3PY -0.00266 0.00261 0.00288 -0.00021 -0.00102 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00893 0.00010 -0.00030 0.00000 0.00002 71 4YY -0.00896 0.00035 -0.00004 -0.00003 0.00001 72 4ZZ -0.00874 0.00034 0.00000 -0.00002 -0.00001 73 4XY 0.00000 0.00013 -0.00020 0.00000 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.06222 0.99112 0.00025 0.00007 -0.00857 77 2S 0.00254 0.05035 0.00015 -0.00014 -0.00076 78 2PX -0.00006 0.00005 -0.00007 0.00001 -0.00007 79 2PY 0.00007 0.00002 -0.00000 -0.00000 -0.00023 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00665 -0.02357 -0.00267 0.00090 0.00516 82 3PX 0.00301 -0.00242 -0.00113 0.00018 0.00160 83 3PY -0.00036 -0.00165 -0.00053 0.00020 0.00206 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00095 -0.00889 0.00002 -0.00003 -0.00001 86 4YY -0.00084 -0.00890 0.00003 -0.00001 -0.00040 87 4ZZ -0.00076 -0.00870 0.00000 -0.00006 -0.00004 88 4XY 0.00018 -0.00004 -0.00000 0.00001 0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00051 0.00867 -0.00055 0.00053 0.93932 92 2S 0.00010 -0.00003 -0.00023 -0.00011 0.04679 93 2PX -0.00004 -0.00004 -0.00004 0.00001 -0.00000 94 2PY 0.00009 0.00023 0.00007 -0.00012 -0.00026 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00281 0.00795 0.00232 -0.00018 -0.01498 97 3PX -0.00146 0.00182 0.00126 0.00022 -0.00243 98 3PY 0.00087 -0.00437 -0.00101 0.00019 0.00174 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00001 -0.00021 -0.00002 0.00008 -0.00878 101 4YY -0.00002 -0.00051 -0.00001 -0.00005 -0.00886 102 4ZZ -0.00001 -0.00032 -0.00009 -0.00009 -0.00903 103 4XY -0.00002 -0.00005 0.00001 -0.00001 0.00014 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 -0.00007 0.00001 0.00006 -0.00003 -0.00038 107 2S -0.00020 0.00071 0.00040 -0.00004 0.00118 108 9 H 1S -0.00026 0.00019 0.00008 -0.00003 -0.00018 109 2S 0.00012 0.00271 -0.00012 -0.00003 0.00047 110 10 H 1S -0.00026 0.00019 0.00008 -0.00003 -0.00018 111 2S 0.00012 0.00271 -0.00012 -0.00003 0.00047 112 11 H 1S 0.00015 -0.00028 -0.00021 0.00000 0.00007 113 2S 0.00270 -0.00022 0.00048 -0.00004 -0.00012 114 12 H 1S 0.00015 -0.00028 -0.00021 0.00000 0.00007 115 2S 0.00270 -0.00022 0.00048 -0.00004 -0.00012 116 13 H 1S -0.00001 -0.00005 -0.00040 -0.00003 0.00003 117 2S 0.00076 -0.00022 0.00120 0.00020 0.00039 118 14 H 1S -0.00011 0.00006 0.00003 -0.00010 -0.00007 119 2S -0.00055 0.00059 0.00069 0.00010 -0.00031 120 15 H 1S -0.00002 -0.00004 0.00001 -0.00004 -0.00006 121 2S -0.00005 0.00015 0.00009 0.00246 -0.00017 122 16 H 1S -0.00003 0.00000 -0.00003 0.00001 -0.00007 123 2S -0.00001 -0.00002 -0.00008 0.00269 0.00011 124 17 H 1S -0.00003 0.00000 -0.00003 0.00001 -0.00007 125 2S 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0.12121 19 2PY -0.00023 0.00030 -0.05157 -0.03714 -0.01987 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02062 0.01022 0.12800 -0.11317 -0.01903 22 3PX 0.00088 0.00238 0.00571 -0.00889 0.01527 23 3PY 0.00363 -0.00457 0.00310 -0.02498 -0.02513 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00840 0.00017 0.00242 0.00070 0.00288 26 4YY -0.00877 0.00043 0.00098 -0.00087 -0.00105 27 4ZZ -0.00904 0.00055 -0.01289 0.00963 0.00162 28 4XY -0.00004 0.00002 -0.00155 0.00106 -0.01034 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07317 0.98934 -0.11135 0.04045 -0.10950 32 2S 0.00316 0.05035 0.20964 -0.07751 0.21368 33 2PX 0.00035 -0.00045 -0.06615 0.04624 0.02518 34 2PY -0.00015 0.00003 -0.01423 -0.07871 -0.07647 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00665 -0.02103 0.13378 -0.05885 0.13640 37 3PX -0.00310 0.00470 -0.00463 0.00889 0.02842 38 3PY -0.00018 0.00233 -0.00001 -0.01261 0.00935 39 3PZ 0.00000 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0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00009 0.00025 -0.06807 -0.12155 -0.00930 62 2S -0.00019 0.00019 0.12676 0.23279 0.01741 63 2PX -0.00001 -0.00007 0.00130 -0.01252 0.08790 64 2PY 0.00002 -0.00007 0.03901 0.02365 0.00990 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00240 -0.00319 0.09742 0.19449 0.01515 67 3PX -0.00027 0.00011 -0.00101 -0.00159 0.01813 68 3PY 0.00099 -0.00138 0.00652 0.00104 0.00020 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00007 0.00144 0.00114 -0.00178 71 4YY -0.00003 0.00005 0.00165 -0.00115 0.00165 72 4ZZ -0.00005 0.00003 -0.00299 -0.00151 -0.00038 73 4XY -0.00001 0.00002 0.00050 -0.00157 0.00985 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00277 0.00003 -0.06826 -0.09435 0.10268 77 2S 0.00036 -0.00023 0.12760 0.18058 -0.19819 78 2PX 0.00002 0.00001 0.03118 0.03922 0.01981 79 2PY 0.00000 0.00001 0.02336 -0.02958 -0.04457 80 2PZ 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-0.00000 0.00014 0.00012 0.00029 -0.00030 124 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 125 2S -0.00000 0.00014 0.00012 0.00029 -0.00030 96 97 98 99 100 96 3S 0.27220 97 3PX 0.00000 0.07944 98 3PY 0.00000 0.00000 0.04642 99 3PZ 0.00000 0.00000 0.00000 0.19864 100 4XX 0.00288 0.00000 0.00000 0.00000 0.00140 101 4YY -0.00321 0.00000 0.00000 0.00000 -0.00022 102 4ZZ -0.00785 0.00000 0.00000 0.00000 -0.00002 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 0.03472 0.03814 0.00747 0.00000 0.00371 107 2S 0.01925 0.03308 0.00713 0.00000 0.00448 108 9 H 1S -0.00126 -0.00115 -0.00084 -0.00186 0.00000 109 2S -0.00321 -0.00271 -0.00364 -0.00800 0.00013 110 10 H 1S -0.00126 -0.00115 -0.00084 -0.00186 0.00000 111 2S -0.00321 -0.00271 -0.00364 -0.00800 0.00013 112 11 H 1S 0.00000 -0.00009 0.00010 0.00007 -0.00000 113 2S 0.00002 -0.00054 0.00103 0.00071 -0.00000 114 12 H 1S 0.00000 -0.00009 0.00010 0.00007 -0.00000 115 2S 0.00002 -0.00054 0.00103 0.00071 -0.00000 116 13 H 1S 0.00001 -0.00000 0.00000 -0.00000 0.00000 117 2S 0.00018 -0.00012 0.00020 -0.00000 0.00000 118 14 H 1S 0.00016 0.00033 0.00005 0.00000 -0.00000 119 2S 0.00309 0.00500 0.00049 0.00000 -0.00003 120 15 H 1S -0.00034 0.00005 0.00020 0.00000 0.00000 121 2S -0.00099 0.00009 -0.00042 0.00000 0.00005 122 16 H 1S 0.00011 0.00005 -0.00014 -0.00019 0.00000 123 2S 0.00156 0.00058 -0.00032 -0.00225 0.00001 124 17 H 1S 0.00011 0.00005 -0.00014 -0.00019 0.00000 125 2S 0.00156 0.00058 -0.00032 -0.00225 0.00001 101 102 103 104 105 101 4YY 0.00113 102 4ZZ 0.00009 0.00092 103 4XY 0.00000 0.00000 0.00151 104 4XZ -0.00000 0.00000 -0.00000 0.00049 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00052 106 8 H 1S -0.00083 -0.00066 0.00338 0.00000 0.00000 107 2S -0.00180 -0.00078 0.00078 0.00000 0.00000 108 9 H 1S 0.00003 0.00000 0.00004 0.00001 0.00006 109 2S -0.00010 0.00008 0.00013 0.00006 0.00027 110 10 H 1S 0.00003 0.00000 0.00004 0.00001 0.00006 111 2S -0.00010 0.00008 0.00013 0.00006 0.00027 112 11 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 113 2S -0.00000 0.00000 -0.00001 0.00000 -0.00001 114 12 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 115 2S -0.00000 0.00000 -0.00001 0.00000 -0.00001 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 119 2S -0.00000 -0.00000 0.00001 -0.00000 0.00000 120 15 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00002 -0.00000 -0.00001 0.00000 -0.00000 122 16 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 2S -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 124 17 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 125 2S -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 106 107 108 109 110 106 8 H 1S 0.21606 107 2S 0.11840 0.17441 108 9 H 1S -0.00001 -0.00016 0.21364 109 2S -0.00026 -0.00008 0.11460 0.15962 110 10 H 1S -0.00001 -0.00016 -0.00041 -0.00721 0.21364 111 2S -0.00026 -0.00008 -0.00721 -0.02337 0.11460 112 11 H 1S -0.00000 -0.00000 0.00000 0.00041 -0.00005 113 2S -0.00000 -0.00014 0.00041 0.00386 -0.00202 114 12 H 1S -0.00000 -0.00000 -0.00005 -0.00202 0.00000 115 2S -0.00000 -0.00014 -0.00202 -0.00893 0.00041 116 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 0.00001 -0.00000 -0.00014 -0.00000 118 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 -0.00019 0.00000 0.00002 0.00000 120 15 H 1S -0.00001 0.00066 -0.00000 -0.00000 -0.00000 121 2S 0.00073 0.00645 -0.00000 -0.00001 -0.00000 122 16 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00000 123 2S 0.00002 0.00025 0.00000 0.00002 -0.00000 124 17 H 1S 0.00000 0.00001 -0.00000 -0.00000 0.00000 125 2S 0.00002 0.00025 -0.00000 -0.00001 0.00000 111 112 113 114 115 111 2S 0.15962 112 11 H 1S -0.00202 0.21348 113 2S -0.00893 0.11385 0.15735 114 12 H 1S 0.00041 -0.00040 -0.00708 0.21348 115 2S 0.00386 -0.00708 -0.02263 0.11385 0.15735 116 13 H 1S -0.00000 -0.00000 -0.00025 -0.00000 -0.00025 117 2S -0.00014 -0.00017 -0.00015 -0.00017 -0.00015 118 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00002 -0.00000 -0.00018 -0.00000 -0.00018 120 15 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 122 16 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 123 2S -0.00001 0.00000 0.00000 -0.00000 -0.00000 124 17 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 125 2S 0.00002 -0.00000 -0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21550 117 2S 0.11638 0.16553 118 14 H 1S -0.00002 -0.00146 0.21698 119 2S -0.00126 -0.00700 0.12114 0.18865 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.21019 121 2S 0.00000 0.00000 0.00002 0.00011 0.10648 122 16 H 1S -0.00000 -0.00000 -0.00000 0.00027 -0.00037 123 2S -0.00000 -0.00000 0.00015 0.00261 -0.00578 124 17 H 1S -0.00000 -0.00000 -0.00000 0.00027 -0.00037 125 2S -0.00000 -0.00000 0.00015 0.00261 -0.00578 121 122 123 124 125 121 2S 0.13974 122 16 H 1S -0.00548 0.21000 123 2S -0.01527 0.11083 0.15523 124 17 H 1S -0.00548 -0.00039 -0.00693 0.21000 125 2S -0.01527 -0.00693 -0.02305 0.11083 0.15523 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67550 3 2PX 0.71201 4 2PY 0.69611 5 2PZ 0.70380 6 3S 0.65728 7 3PX 0.37944 8 3PY 0.31681 9 3PZ 0.36427 10 4XX 0.00500 11 4YY -0.00118 12 4ZZ 0.00355 13 4XY 0.00687 14 4XZ 0.00701 15 4YZ 0.00695 16 2 C 1S 1.99190 17 2S 0.71421 18 2PX 0.79797 19 2PY 0.74075 20 2PZ 0.58571 21 3S 0.39686 22 3PX 0.05030 23 3PY 0.09035 24 3PZ 0.38745 25 4XX 0.00043 26 4YY 0.00189 27 4ZZ -0.02351 28 4XY 0.01494 29 4XZ 0.00829 30 4YZ 0.00597 31 3 C 1S 1.99190 32 2S 0.70998 33 2PX 0.75892 34 2PY 0.78072 35 2PZ 0.58677 36 3S 0.47871 37 3PX 0.21769 38 3PY 0.18288 39 3PZ 0.43309 40 4XX 0.00755 41 4YY 0.00234 42 4ZZ -0.02447 43 4XY 0.01567 44 4XZ 0.00442 45 4YZ 0.00589 46 4 C 1S 1.99190 47 2S 0.70729 48 2PX 0.71669 49 2PY 0.76837 50 2PZ 0.56308 51 3S 0.53438 52 3PX 0.20558 53 3PY 0.20356 54 3PZ 0.42098 55 4XX 0.00891 56 4YY 0.00240 57 4ZZ -0.02435 58 4XY 0.01359 59 4XZ 0.00146 60 4YZ 0.00722 61 5 C 1S 1.99216 62 2S 0.67852 63 2PX 0.69432 64 2PY 0.70547 65 2PZ 0.70801 66 3S 0.59861 67 3PX 0.23938 68 3PY 0.32465 69 3PZ 0.33970 70 4XX -0.00314 71 4YY -0.00212 72 4ZZ 0.00525 73 4XY 0.00939 74 4XZ 0.00401 75 4YZ 0.01295 76 6 C 1S 1.99216 77 2S 0.67837 78 2PX 0.69759 79 2PY 0.70114 80 2PZ 0.70790 81 3S 0.59648 82 3PX 0.29646 83 3PY 0.26756 84 3PZ 0.33885 85 4XX -0.00143 86 4YY -0.00211 87 4ZZ 0.00506 88 4XY 0.00770 89 4XZ 0.01127 90 4YZ 0.00584 91 7 C 1S 1.99189 92 2S 0.70406 93 2PX 0.75226 94 2PY 0.72247 95 2PZ 0.57844 96 3S 0.54882 97 3PX 0.25845 98 3PY 0.18898 99 3PZ 0.44177 100 4XX 0.01026 101 4YY 0.00204 102 4ZZ -0.02442 103 4XY 0.01306 104 4XZ 0.00400 105 4YZ 0.00457 106 8 H 1S 0.52960 107 2S 0.36083 108 9 H 1S 0.52424 109 2S 0.33081 110 10 H 1S 0.52424 111 2S 0.33081 112 11 H 1S 0.52382 113 2S 0.32943 114 12 H 1S 0.52382 115 2S 0.32943 116 13 H 1S 0.52862 117 2S 0.35374 118 14 H 1S 0.53046 119 2S 0.35785 120 15 H 1S 0.52091 121 2S 0.33094 122 16 H 1S 0.51967 123 2S 0.33122 124 17 H 1S 0.51967 125 2S 0.33122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260735 0.356536 -0.087857 0.010392 -0.000314 0.009275 2 C 0.356536 4.528282 0.429031 -0.004807 -0.039476 0.001456 3 C -0.087857 0.429031 4.928176 0.633632 -0.016986 -0.049266 4 C 0.010392 -0.004807 0.633632 4.955033 0.365096 -0.023549 5 C -0.000314 -0.039476 -0.016986 0.365096 5.072897 0.329871 6 C 0.009275 0.001456 -0.049266 -0.023549 0.329871 5.088862 7 C -0.063557 0.671364 -0.032319 -0.049093 -0.027107 0.337181 8 H -0.016850 -0.029329 0.009850 -0.000115 0.004837 -0.059474 9 H -0.000194 -0.002812 0.002052 0.001723 -0.031301 0.363505 10 H -0.000194 -0.002812 0.002052 0.001723 -0.031301 0.363505 11 H 0.000013 0.001914 -0.002064 -0.033548 0.364283 -0.031164 12 H 0.000013 0.001914 -0.002064 -0.033548 0.364283 -0.031164 13 H -0.000220 0.005857 -0.030041 0.354035 -0.054896 0.004701 14 H -0.014431 -0.065028 0.362749 -0.055669 0.007245 -0.000534 15 H 0.359615 -0.025871 0.003795 -0.000222 0.000008 0.000060 16 H 0.356184 -0.031348 0.000665 -0.000010 0.000016 -0.000215 17 H 0.356184 -0.031348 0.000665 -0.000010 0.000016 -0.000215 7 8 9 10 11 12 1 C -0.063557 -0.016850 -0.000194 -0.000194 0.000013 0.000013 2 C 0.671364 -0.029329 -0.002812 -0.002812 0.001914 0.001914 3 C -0.032319 0.009850 0.002052 0.002052 -0.002064 -0.002064 4 C -0.049093 -0.000115 0.001723 0.001723 -0.033548 -0.033548 5 C -0.027107 0.004837 -0.031301 -0.031301 0.364283 0.364283 6 C 0.337181 -0.059474 0.363505 0.363505 -0.031164 -0.031164 7 C 5.068666 0.347357 -0.033200 -0.033200 0.001723 0.001723 8 H 0.347357 0.627271 -0.000513 -0.000513 -0.000145 -0.000145 9 H -0.033200 -0.000513 0.602462 -0.038208 0.004680 -0.013029 10 H -0.033200 -0.000513 -0.038208 0.602462 -0.013029 0.004680 11 H 0.001723 -0.000145 0.004680 -0.013029 0.598533 -0.037192 12 H 0.001723 -0.000145 -0.013029 0.004680 -0.037192 0.598533 13 H 0.000310 0.000008 -0.000148 -0.000148 -0.000569 -0.000569 14 H 0.010159 -0.000201 0.000021 0.000021 -0.000186 -0.000186 15 H -0.002562 0.007833 -0.000008 -0.000008 -0.000000 -0.000000 16 H -0.000395 0.000284 0.000024 -0.000006 0.000000 -0.000002 17 H -0.000395 0.000284 -0.000006 0.000024 -0.000002 0.000000 13 14 15 16 17 1 C -0.000220 -0.014431 0.359615 0.356184 0.356184 2 C 0.005857 -0.065028 -0.025871 -0.031348 -0.031348 3 C -0.030041 0.362749 0.003795 0.000665 0.000665 4 C 0.354035 -0.055669 -0.000222 -0.000010 -0.000010 5 C -0.054896 0.007245 0.000008 0.000016 0.000016 6 C 0.004701 -0.000534 0.000060 -0.000215 -0.000215 7 C 0.000310 0.010159 -0.002562 -0.000395 -0.000395 8 H 0.000008 -0.000201 0.007833 0.000284 0.000284 9 H -0.000148 0.000021 -0.000008 0.000024 -0.000006 10 H -0.000148 0.000021 -0.000008 -0.000006 0.000024 11 H -0.000569 -0.000186 -0.000000 0.000000 -0.000002 12 H -0.000569 -0.000186 -0.000000 -0.000002 0.000000 13 H 0.613785 -0.009743 0.000003 -0.000003 -0.000003 14 H -0.009743 0.647910 0.000126 0.003029 0.003029 15 H 0.000003 0.000126 0.562892 -0.026902 -0.026902 16 H -0.000003 0.003029 -0.026902 0.586884 -0.037309 17 H -0.000003 0.003029 -0.026902 -0.037309 0.586884 Mulliken charges: 1 1 C -0.525332 2 C 0.236477 3 C -0.152071 4 C -0.121062 5 C -0.307170 6 C -0.302836 7 C -0.196654 8 H 0.109563 9 H 0.144950 10 H 0.144950 11 H 0.146752 12 H 0.146752 13 H 0.117644 14 H 0.111688 15 H 0.148142 16 H 0.149103 17 H 0.149103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078983 2 C 0.236477 3 C -0.040383 4 C -0.003418 5 C -0.013665 6 C -0.012936 7 C -0.087091 Electronic spatial extent (au): = 778.3590 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1019 Y= -0.3507 Z= 0.0000 Tot= 0.3652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7220 YY= -40.9748 ZZ= -44.5851 XY= 0.2830 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7053 YY= 1.4525 ZZ= -2.1578 XY= 0.2830 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6508 YYY= -1.7544 ZZZ= 0.0000 XYY= 1.0697 XXY= 0.6060 XXZ= 0.0000 XZZ= -1.1154 YZZ= -1.6551 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.6912 YYYY= -684.2797 ZZZZ= -66.9802 XXXY= -8.9489 XXXZ= -0.0000 YYYX= -7.2798 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -162.5465 XXZZ= -68.6138 YYZZ= -119.6146 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.5250 N-N= 2.875108100187D+02 E-N=-1.205733021912D+03 KE= 2.701735066905D+02 Symmetry A' KE= 2.599818695090D+02 Symmetry A" KE= 1.019163718154D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188076 15.885292 2 O -10.186464 15.886312 3 O -10.179455 15.880589 4 O -10.179405 15.883226 5 O -10.172465 15.876039 6 O -10.171134 15.880869 7 O -10.166059 15.877555 8 O -0.844761 1.481056 9 O -0.763996 1.432919 10 O -0.733688 1.549006 11 O -0.676593 1.418671 12 O -0.604045 1.418701 13 O -0.584412 1.450453 14 O -0.488476 1.002688 15 O -0.453068 0.870870 16 O -0.447043 1.323350 17 O -0.439174 1.268421 18 O -0.405165 0.928182 19 O -0.392256 1.220852 20 O -0.381517 1.279215 21 O -0.369819 1.171532 22 O -0.359691 1.022052 23 O -0.317711 1.386335 24 O -0.316317 1.417854 25 O -0.301064 1.069325 26 O -0.189456 1.205391 27 V -0.019387 1.287960 28 V 0.088210 0.914222 29 V 0.108553 1.280721 30 V 0.117095 0.949410 31 V 0.128008 0.902679 32 V 0.133241 1.005012 33 V 0.145467 1.014050 34 V 0.166837 1.150347 35 V 0.179295 1.375691 36 V 0.193242 1.235073 37 V 0.199654 1.164635 38 V 0.225503 1.446774 39 V 0.230274 1.089509 40 V 0.248617 1.414611 41 V 0.286312 1.462650 42 V 0.309934 1.769926 43 V 0.383750 1.697461 44 V 0.445705 1.549114 45 V 0.488320 1.769762 46 V 0.519289 1.882233 47 V 0.529804 1.851043 48 V 0.557825 2.012412 49 V 0.563603 1.783223 50 V 0.575375 2.180900 51 V 0.606876 2.197647 52 V 0.621567 2.126564 53 V 0.626615 1.959450 54 V 0.650550 2.276562 55 V 0.671865 2.223664 56 V 0.683443 2.231014 57 V 0.691787 2.249014 58 V 0.698983 2.021558 59 V 0.743118 2.321163 60 V 0.761467 2.253091 61 V 0.763238 2.596479 62 V 0.775790 2.427379 63 V 0.842267 2.559104 64 V 0.852638 2.677590 65 V 0.857196 2.674268 66 V 0.863741 2.631737 67 V 0.873023 2.436511 68 V 0.896186 2.478428 69 V 0.909557 2.589310 70 V 0.919048 2.442735 71 V 0.930807 2.549364 72 V 0.945027 2.561645 73 V 0.956918 2.671173 74 V 0.973850 1.994495 75 V 1.062413 2.704908 76 V 1.135182 2.465663 77 V 1.186936 2.265015 78 V 1.194530 2.262568 79 V 1.230480 2.409306 80 V 1.271905 2.408362 81 V 1.343235 2.340741 82 V 1.396563 2.542011 83 V 1.444530 2.584938 84 V 1.491275 2.663963 85 V 1.492437 2.661002 86 V 1.530241 2.715904 87 V 1.695792 2.900076 88 V 1.750963 3.116231 89 V 1.833109 3.262288 90 V 1.843378 2.966081 91 V 1.869596 3.121386 92 V 1.888153 3.139626 93 V 1.903062 3.042733 94 V 1.911956 3.261303 95 V 1.953688 3.237577 96 V 2.015973 3.242372 97 V 2.025260 3.442943 98 V 2.049640 3.506935 99 V 2.159568 3.440532 100 V 2.184741 3.456548 101 V 2.195091 3.637906 102 V 2.199728 3.461166 103 V 2.207603 3.590762 104 V 2.294830 3.717047 105 V 2.331196 3.597704 106 V 2.349658 3.790043 107 V 2.391073 3.769542 108 V 2.394895 3.721996 109 V 2.466169 3.785962 110 V 2.508429 3.914543 111 V 2.608446 4.340572 112 V 2.671432 3.955143 113 V 2.703181 4.606054 114 V 2.713472 4.418464 115 V 2.763933 4.429992 116 V 2.818057 4.493022 117 V 3.082810 5.020818 118 V 3.335047 5.226679 119 V 4.115935 10.195575 120 V 4.159917 10.221941 121 V 4.184988 10.299861 122 V 4.254078 10.190218 123 V 4.363530 10.179266 124 V 4.462813 10.341377 125 V 4.724345 10.524222 Total kinetic energy from orbitals= 2.701735066905D+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) 1.99941 -10.05074 2 C 1 S Val( 2S) 1.10438 -0.25148 3 C 1 S Ryd( 3S) 0.00022 1.31328 4 C 1 S Ryd( 4S) 0.00001 4.20890 5 C 1 px Val( 2p) 1.24920 -0.08318 6 C 1 px Ryd( 3p) 0.00292 0.70293 7 C 1 py Val( 2p) 1.08091 -0.05987 8 C 1 py Ryd( 3p) 0.00099 0.53969 9 C 1 pz Val( 2p) 1.23580 -0.08189 10 C 1 pz Ryd( 3p) 0.00025 0.64003 11 C 1 dxy Ryd( 3d) 0.00060 2.12647 12 C 1 dxz Ryd( 3d) 0.00081 2.03868 13 C 1 dyz Ryd( 3d) 0.00060 1.92740 14 C 1 dx2y2 Ryd( 3d) 0.00072 2.21285 15 C 1 dz2 Ryd( 3d) 0.00061 2.11422 16 C 2 S Cor( 1S) 1.99883 -10.00427 17 C 2 S Val( 2S) 0.85859 -0.08734 18 C 2 S Ryd( 3S) 0.00056 1.10751 19 C 2 S Ryd( 4S) 0.00008 4.12908 20 C 2 px Val( 2p) 1.12143 -0.02237 21 C 2 px Ryd( 3p) 0.00467 0.91654 22 C 2 py Val( 2p) 1.07737 -0.02993 23 C 2 py Ryd( 3p) 0.00486 1.20147 24 C 2 pz Val( 2p) 1.01618 -0.07309 25 C 2 pz Ryd( 3p) 0.00189 0.70639 26 C 2 dxy Ryd( 3d) 0.00080 2.53633 27 C 2 dxz Ryd( 3d) 0.00074 2.00177 28 C 2 dyz Ryd( 3d) 0.00067 1.93456 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.51275 30 C 2 dz2 Ryd( 3d) 0.00032 2.36163 31 C 3 S Cor( 1S) 1.99882 -9.99938 32 C 3 S Val( 2S) 0.92286 -0.10988 33 C 3 S Ryd( 3S) 0.00096 1.28053 34 C 3 S Ryd( 4S) 0.00007 3.94926 35 C 3 px Val( 2p) 1.16404 -0.02992 36 C 3 px Ryd( 3p) 0.00493 1.03090 37 C 3 py Val( 2p) 1.14136 -0.03125 38 C 3 py Ryd( 3p) 0.00479 0.89818 39 C 3 pz Val( 2p) 1.02955 -0.08376 40 C 3 pz Ryd( 3p) 0.00127 0.64236 41 C 3 dxy Ryd( 3d) 0.00086 2.46802 42 C 3 dxz Ryd( 3d) 0.00046 1.89924 43 C 3 dyz Ryd( 3d) 0.00061 1.95853 44 C 3 dx2y2 Ryd( 3d) 0.00064 2.49897 45 C 3 dz2 Ryd( 3d) 0.00041 2.34158 46 C 4 S Cor( 1S) 1.99909 -10.03496 47 C 4 S Val( 2S) 0.96133 -0.16182 48 C 4 S Ryd( 3S) 0.00087 1.13303 49 C 4 S Ryd( 4S) 0.00005 4.12653 50 C 4 px Val( 2p) 1.13480 -0.03659 51 C 4 px Ryd( 3p) 0.00468 1.05882 52 C 4 py Val( 2p) 1.07473 -0.01046 53 C 4 py Ryd( 3p) 0.00366 0.70176 54 C 4 pz Val( 2p) 0.97878 -0.08967 55 C 4 pz Ryd( 3p) 0.00203 0.63161 56 C 4 dxy Ryd( 3d) 0.00082 2.35901 57 C 4 dxz Ryd( 3d) 0.00013 1.85235 58 C 4 dyz Ryd( 3d) 0.00083 1.96967 59 C 4 dx2y2 Ryd( 3d) 0.00076 2.38641 60 C 4 dz2 Ryd( 3d) 0.00043 2.24390 61 C 5 S Cor( 1S) 1.99929 -10.05240 62 C 5 S Val( 2S) 1.03981 -0.23496 63 C 5 S Ryd( 3S) 0.00061 1.44566 64 C 5 S Ryd( 4S) 0.00002 4.29623 65 C 5 px Val( 2p) 1.04470 -0.06358 66 C 5 px Ryd( 3p) 0.00234 0.64848 67 C 5 py Val( 2p) 1.16120 -0.07609 68 C 5 py Ryd( 3p) 0.00215 0.62322 69 C 5 pz Val( 2p) 1.24168 -0.08439 70 C 5 pz Ryd( 3p) 0.00244 0.82076 71 C 5 dxy Ryd( 3d) 0.00073 2.30030 72 C 5 dxz Ryd( 3d) 0.00038 1.86061 73 C 5 dyz Ryd( 3d) 0.00126 2.18558 74 C 5 dx2y2 Ryd( 3d) 0.00053 2.07233 75 C 5 dz2 Ryd( 3d) 0.00063 2.14578 76 C 6 S Cor( 1S) 1.99930 -10.05086 77 C 6 S Val( 2S) 1.03809 -0.23257 78 C 6 S Ryd( 3S) 0.00065 1.44984 79 C 6 S Ryd( 4S) 0.00002 4.30014 80 C 6 px Val( 2p) 1.12513 -0.07137 81 C 6 px Ryd( 3p) 0.00262 0.65022 82 C 6 py Val( 2p) 1.07823 -0.06384 83 C 6 py Ryd( 3p) 0.00206 0.62852 84 C 6 pz Val( 2p) 1.24146 -0.08258 85 C 6 pz Ryd( 3p) 0.00254 0.81956 86 C 6 dxy Ryd( 3d) 0.00055 2.13838 87 C 6 dxz Ryd( 3d) 0.00110 2.12106 88 C 6 dyz Ryd( 3d) 0.00056 1.93004 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.23960 90 C 6 dz2 Ryd( 3d) 0.00063 2.14677 91 C 7 S Cor( 1S) 1.99900 -10.02529 92 C 7 S Val( 2S) 0.95107 -0.14818 93 C 7 S Ryd( 3S) 0.00066 1.16745 94 C 7 S Ryd( 4S) 0.00006 4.11646 95 C 7 px Val( 2p) 1.15334 -0.02215 96 C 7 px Ryd( 3p) 0.00333 0.89309 97 C 7 py Val( 2p) 1.05036 -0.01607 98 C 7 py Ryd( 3p) 0.00342 0.91641 99 C 7 pz Val( 2p) 1.00370 -0.08649 100 C 7 pz Ryd( 3p) 0.00211 0.63817 101 C 7 dxy Ryd( 3d) 0.00086 2.39226 102 C 7 dxz Ryd( 3d) 0.00054 1.89234 103 C 7 dyz Ryd( 3d) 0.00040 1.94872 104 C 7 dx2y2 Ryd( 3d) 0.00074 2.39369 105 C 7 dz2 Ryd( 3d) 0.00043 2.25824 106 H 8 S Val( 1S) 0.78028 0.08735 107 H 8 S Ryd( 2S) 0.00119 0.62431 108 H 9 S Val( 1S) 0.75361 0.08068 109 H 9 S Ryd( 2S) 0.00132 0.66654 110 H 10 S Val( 1S) 0.75361 0.08068 111 H 10 S Ryd( 2S) 0.00132 0.66654 112 H 11 S Val( 1S) 0.75242 0.07935 113 H 11 S Ryd( 2S) 0.00127 0.66371 114 H 12 S Val( 1S) 0.75242 0.07935 115 H 12 S Ryd( 2S) 0.00127 0.66371 116 H 13 S Val( 1S) 0.77484 0.08691 117 H 13 S Ryd( 2S) 0.00102 0.60663 118 H 14 S Val( 1S) 0.76976 0.08613 119 H 14 S Ryd( 2S) 0.00141 0.60137 120 H 15 S Val( 1S) 0.76254 0.08067 121 H 15 S Ryd( 2S) 0.00076 0.67060 122 H 16 S Val( 1S) 0.76369 0.07562 123 H 16 S Ryd( 2S) 0.00126 0.66893 124 H 17 S Val( 1S) 0.76369 0.07562 125 H 17 S Ryd( 2S) 0.00126 0.66893 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 -0.67742 1.99941 4.67029 0.00773 6.67742 C 2 -0.08761 1.99883 4.07357 0.01521 6.08761 C 3 -0.27161 1.99882 4.25782 0.01498 6.27161 C 4 -0.16299 1.99909 4.14964 0.01426 6.16299 C 5 -0.49777 1.99929 4.48739 0.01109 6.49777 C 6 -0.49364 1.99930 4.48291 0.01143 6.49364 C 7 -0.17003 1.99900 4.15848 0.01254 6.17003 H 8 0.21853 0.00000 0.78028 0.00119 0.78147 H 9 0.24507 0.00000 0.75361 0.00132 0.75493 H 10 0.24507 0.00000 0.75361 0.00132 0.75493 H 11 0.24631 0.00000 0.75242 0.00127 0.75369 H 12 0.24631 0.00000 0.75242 0.00127 0.75369 H 13 0.22414 0.00000 0.77484 0.00102 0.77586 H 14 0.22882 0.00000 0.76976 0.00141 0.77118 H 15 0.23670 0.00000 0.76254 0.00076 0.76330 H 16 0.23505 0.00000 0.76369 0.00126 0.76495 H 17 0.23505 0.00000 0.76369 0.00126 0.76495 ======================================================================= * Total * 0.00000 13.99374 37.90694 0.09932 52.00000 Natural Population -------------------------------------------------------- Core 13.99374 ( 99.9553% of 14) Valence 37.90694 ( 99.7551% of 38) Natural Minimal Basis 51.90068 ( 99.8090% of 52) Natural Rydberg Basis 0.09932 ( 0.1910% of 52) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.57) C 2 [core]2S( 0.86)2p( 3.21)3p( 0.01) C 3 [core]2S( 0.92)2p( 3.33)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.19)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.21)3p( 0.01) H 8 1S( 0.78) H 9 1S( 0.75) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.75) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.76) 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 49.68195 2.31805 7 17 0 2 2 2 0.79 2(2) 1.90 49.68195 2.31805 7 17 0 2 2 2 0.79 3(1) 1.80 51.41469 0.58531 7 19 0 0 0 2 0.15 4(2) 1.80 51.41469 0.58531 7 19 0 0 0 2 0.15 5(1) 1.70 51.41469 0.58531 7 19 0 0 0 2 0.15 6(2) 1.70 51.41469 0.58531 7 19 0 0 0 2 0.15 7(1) 1.60 51.41469 0.58531 7 19 0 0 0 2 0.15 8(2) 1.60 51.41469 0.58531 7 19 0 0 0 2 0.15 9(1) 1.50 51.41469 0.58531 7 19 0 0 0 2 0.15 10(2) 1.50 51.41469 0.58531 7 19 0 0 0 2 0.15 11(1) 1.80 51.41469 0.58531 7 19 0 0 0 2 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 13.99376 ( 99.955% of 14) Valence Lewis 37.42093 ( 98.476% of 38) ================== ============================ Total Lewis 51.41469 ( 98.874% of 52) ----------------------------------------------------- Valence non-Lewis 0.51279 ( 0.986% of 52) Rydberg non-Lewis 0.07252 ( 0.139% of 52) ================== ============================ Total non-Lewis 0.58531 ( 1.126% of 52) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97770) BD ( 1) C 1 - C 2 ( 49.15%) 0.7011* C 1 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) -0.0004 -0.5395 0.0094 -0.0011 0.0057 0.0035 0.8416 0.0055 0.0000 0.0000 0.0011 0.0000 0.0000 0.0189 0.0099 ( 50.85%) 0.7131* C 2 s( 29.54%)p 2.38( 70.44%)d 0.00( 0.03%) 0.0002 -0.5434 -0.0068 0.0018 0.0170 0.0035 -0.8390 0.0144 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0127 0.0103 2. (1.99256) BD ( 1) C 1 - H 15 ( 61.85%) 0.7865* C 1 s( 24.57%)p 3.07( 75.38%)d 0.00( 0.06%) -0.0000 0.4956 0.0001 -0.0006 -0.8058 0.0112 0.3229 0.0112 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 0.0153 -0.0118 ( 38.15%) 0.6176* H 15 s(100.00%) 1.0000 0.0004 3. (1.98235) BD ( 1) C 1 - H 16 ( 61.79%) 0.7861* C 1 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.06%) -0.0000 0.4812 0.0036 -0.0001 0.4181 -0.0084 0.3053 0.0133 0.7068 -0.0005 0.0071 0.0179 0.0107 0.0035 0.0114 ( 38.21%) 0.6182* H 16 s(100.00%) 1.0000 0.0020 4. (1.98235) BD ( 1) C 1 - H 17 ( 61.79%) 0.7861* C 1 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.06%) -0.0000 0.4812 0.0036 -0.0001 0.4181 -0.0084 0.3053 0.0133 -0.7068 0.0005 0.0071 -0.0179 -0.0107 0.0035 0.0114 ( 38.21%) 0.6182* H 17 s(100.00%) 1.0000 0.0020 5. (1.97000) BD ( 1) C 2 - C 3 ( 50.57%) 0.7111* C 2 s( 34.82%)p 1.87( 65.13%)d 0.00( 0.04%) -0.0001 0.5901 -0.0045 0.0016 0.7183 0.0181 -0.3674 0.0100 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0093 -0.0120 ( 49.43%) 0.7031* C 3 s( 36.36%)p 1.75( 63.59%)d 0.00( 0.05%) 0.0000 0.6030 -0.0071 0.0034 -0.6904 -0.0014 0.3984 0.0241 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0101 -0.0124 6. (1.97474) BD ( 1) C 2 - C 7 ( 51.73%) 0.7192* C 2 s( 35.62%)p 1.81( 64.36%)d 0.00( 0.03%) -0.0002 0.5968 -0.0031 0.0002 -0.6948 -0.0166 -0.4006 0.0081 0.0000 0.0000 0.0136 0.0000 0.0000 0.0038 -0.0089 ( 48.27%) 0.6948* C 7 s( 38.80%)p 1.58( 61.16%)d 0.00( 0.04%) 0.0001 0.6228 -0.0098 0.0039 0.6708 0.0058 0.4010 0.0281 0.0000 0.0000 0.0138 0.0000 0.0000 0.0094 -0.0109 7. (1.88188) BD ( 2) C 2 - C 7 ( 50.35%) 0.7096* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0165 0.0000 -0.0150 -0.0179 0.0000 0.0000 ( 49.65%) 0.7046* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0134 0.0000 0.0229 0.0118 0.0000 0.0000 8. (1.97920) BD ( 1) C 3 - C 4 ( 51.13%) 0.7150* C 3 s( 36.83%)p 1.71( 63.14%)d 0.00( 0.03%) 0.0001 -0.6067 0.0138 0.0015 -0.0731 -0.0297 0.7905 0.0175 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0150 0.0093 ( 48.87%) 0.6991* C 4 s( 38.55%)p 1.59( 61.41%)d 0.00( 0.04%) -0.0001 -0.6207 0.0137 -0.0026 0.0643 -0.0288 -0.7799 -0.0296 0.0000 0.0000 0.0050 0.0000 0.0000 0.0160 0.0109 9. (1.89759) BD ( 2) C 3 - C 4 ( 51.41%) 0.7170* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0159 0.0000 -0.0059 -0.0214 0.0000 0.0000 ( 48.59%) 0.6970* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0176 0.0000 -0.0038 0.0259 0.0000 0.0000 10. (1.97478) BD ( 1) C 3 - H 14 ( 61.61%) 0.7849* C 3 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) -0.0005 0.5175 0.0181 -0.0016 0.7185 -0.0120 0.4634 -0.0189 0.0000 0.0000 0.0167 0.0000 0.0000 0.0060 -0.0123 ( 38.39%) 0.6196* H 14 s(100.00%) 1.0000 0.0025 11. (1.98355) BD ( 1) C 4 - C 5 ( 48.96%) 0.6997* C 4 s( 32.88%)p 2.04( 67.08%)d 0.00( 0.04%) -0.0001 0.5734 -0.0019 -0.0002 -0.6413 0.0110 -0.5085 -0.0281 0.0000 0.0000 0.0154 0.0000 0.0000 0.0061 -0.0112 ( 51.04%) 0.7145* C 5 s( 27.23%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0002 0.5217 -0.0100 0.0004 0.6575 0.0220 0.5426 -0.0088 -0.0000 -0.0000 0.0186 -0.0000 -0.0000 0.0033 -0.0105 12. (1.98205) BD ( 1) C 4 - H 13 ( 61.29%) 0.7829* C 4 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.06%) -0.0003 0.5340 0.0127 -0.0021 0.7637 -0.0122 -0.3615 0.0060 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0135 -0.0127 ( 38.71%) 0.6222* H 13 s(100.00%) 1.0000 0.0018 13. (1.98554) BD ( 1) C 5 - C 6 ( 50.08%) 0.7077* C 5 s( 27.74%)p 2.60( 72.22%)d 0.00( 0.04%) 0.0001 0.5265 -0.0101 0.0010 -0.7487 -0.0156 0.4015 -0.0124 -0.0000 -0.0000 -0.0154 -0.0000 -0.0000 0.0083 -0.0100 ( 49.92%) 0.7065* C 6 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.04%) 0.0001 0.5259 -0.0103 0.0009 0.7538 -0.0010 -0.3928 -0.0204 0.0000 -0.0000 -0.0137 -0.0000 -0.0000 0.0110 -0.0100 14. (1.97273) BD ( 1) C 5 - H 11 ( 62.32%) 0.7894* C 5 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) 0.0001 -0.4745 -0.0085 0.0006 -0.0540 0.0008 0.5212 0.0027 0.7067 -0.0144 0.0021 0.0045 -0.0198 0.0072 -0.0126 ( 37.68%) 0.6139* H 11 s(100.00%) -1.0000 -0.0022 15. (1.97273) BD ( 1) C 5 - H 12 ( 62.32%) 0.7894* C 5 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) 0.0001 -0.4745 -0.0085 0.0006 -0.0540 0.0008 0.5212 0.0027 -0.7067 0.0144 0.0021 -0.0045 0.0198 0.0072 -0.0126 ( 37.68%) 0.6139* H 12 s(100.00%) -1.0000 -0.0022 16. (1.98295) BD ( 1) C 6 - C 7 ( 51.06%) 0.7146* C 6 s( 27.45%)p 2.64( 72.50%)d 0.00( 0.05%) 0.0002 0.5239 -0.0102 0.0003 0.0766 -0.0202 0.8477 0.0125 0.0000 -0.0000 0.0038 -0.0000 -0.0000 -0.0184 -0.0105 ( 48.94%) 0.6995* C 7 s( 32.82%)p 2.05( 67.14%)d 0.00( 0.04%) -0.0001 0.5728 -0.0050 -0.0011 -0.0425 -0.0291 -0.8178 -0.0062 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0167 -0.0112 17. (1.97347) BD ( 1) C 6 - H 9 ( 62.28%) 0.7892* C 6 s( 22.45%)p 3.45( 77.49%)d 0.00( 0.06%) 0.0001 -0.4737 -0.0087 0.0005 0.4609 0.0017 0.2508 0.0019 -0.7067 0.0142 -0.0060 0.0188 0.0080 -0.0046 -0.0125 ( 37.72%) 0.6142* H 9 s(100.00%) -1.0000 -0.0023 18. (1.97347) BD ( 1) C 6 - H 10 ( 62.28%) 0.7892* C 6 s( 22.45%)p 3.45( 77.49%)d 0.00( 0.06%) 0.0001 -0.4737 -0.0087 0.0005 0.4609 0.0017 0.2508 0.0019 0.7067 -0.0142 -0.0060 -0.0188 -0.0080 -0.0046 -0.0125 ( 37.72%) 0.6142* H 10 s(100.00%) -1.0000 -0.0023 19. (1.98130) BD ( 1) C 7 - H 8 ( 61.03%) 0.7812* C 7 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.06%) 0.0003 -0.5324 -0.0118 0.0023 0.7394 -0.0068 -0.4111 0.0093 0.0000 0.0000 0.0176 0.0000 0.0000 -0.0104 0.0126 ( 38.97%) 0.6243* H 8 s(100.00%) -1.0000 -0.0022 20. (1.99941) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 21. (1.99883) CR ( 1) C 2 s(100.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99883) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99929) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99930) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99901) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (0.00287) RY*( 1) C 1 s( 0.02%)p99.99( 91.76%)d99.99( 8.22%) -0.0000 0.0041 0.0117 0.0042 0.0208 0.9576 -0.0013 -0.0113 -0.0000 -0.0000 -0.2860 0.0000 -0.0000 0.0142 -0.0131 28. (0.00058) RY*( 2) C 1 s( 0.00%)p 1.00( 35.97%)d 1.78( 64.03%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0176 -0.5995 -0.0000 0.2179 0.7700 0.0000 -0.0000 29. (0.00049) RY*( 3) C 1 s( 20.22%)p 3.92( 79.21%)d 0.03( 0.57%) -0.0000 -0.0130 0.4486 0.0279 -0.0045 0.0040 -0.0185 0.8898 -0.0000 0.0000 -0.0085 -0.0000 -0.0000 -0.0535 0.0524 30. (0.00008) RY*( 4) C 1 s( 0.00%)p 1.00( 56.64%)d 0.77( 43.36%) 31. (0.00003) RY*( 5) C 1 s( 32.22%)p 0.34( 10.84%)d 1.77( 56.94%) 32. (0.00000) RY*( 6) C 1 s( 0.02%)p99.99( 8.23%)d99.99( 91.74%) 33. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 7.48%)d12.37( 92.52%) 34. (0.00001) RY*( 8) C 1 s( 97.46%)p 0.00( 0.14%)d 0.02( 2.40%) 35. (0.00000) RY*( 9) C 1 s( 48.82%)p 0.20( 9.87%)d 0.85( 41.31%) 36. (0.00001) RY*(10) C 1 s( 1.26%)p 0.05( 0.06%)d78.60( 98.68%) 37. (0.00516) RY*( 1) C 2 s( 2.25%)p40.34( 90.82%)d 3.08( 6.93%) -0.0000 -0.0019 0.1497 0.0092 -0.0061 0.1996 0.0209 0.9316 0.0000 0.0000 0.0658 0.0000 0.0000 0.2521 0.0375 38. (0.00424) RY*( 2) C 2 s( 0.01%)p 1.00( 96.26%)d 0.04( 3.73%) 0.0000 0.0018 0.0002 0.0080 -0.0195 0.9610 -0.0022 -0.1966 0.0000 0.0000 0.1750 0.0000 0.0000 -0.0817 0.0057 39. (0.00236) RY*( 3) C 2 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.8828 0.0000 0.4017 0.2421 0.0000 0.0000 40. (0.00054) RY*( 4) C 2 s( 0.00%)p 1.00( 2.40%)d40.58( 97.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.1550 0.0000 0.7372 -0.6576 0.0000 0.0000 41. (0.00039) RY*( 5) C 2 s( 88.21%)p 0.03( 2.53%)d 0.10( 9.26%) 0.0000 0.0011 0.9384 0.0381 0.0096 -0.0875 -0.0122 -0.1320 0.0000 0.0000 0.2941 0.0000 0.0000 -0.0780 0.0056 42. (0.00024) RY*( 6) C 2 s( 9.36%)p 0.30( 2.84%)d 9.38( 87.80%) 0.0000 -0.0012 0.3053 0.0202 -0.0224 0.1664 -0.0018 -0.0152 -0.0000 -0.0000 -0.9311 -0.0000 -0.0000 0.0008 -0.1052 43. (0.00008) RY*( 7) C 2 s( 71.49%)p 0.02( 1.16%)d 0.38( 27.35%) 44. (0.00006) RY*( 8) C 2 s( 14.04%)p 0.46( 6.45%)d 5.67( 79.52%) 45. (0.00003) RY*( 9) C 2 s( 0.00%)p 1.00( 19.65%)d 4.09( 80.35%) 46. (0.00001) RY*(10) C 2 s( 14.67%)p 0.00( 0.01%)d 5.81( 85.31%) 47. (0.00542) RY*( 1) C 3 s( 0.25%)p99.99( 92.23%)d30.15( 7.52%) 0.0000 0.0035 0.0478 0.0140 -0.0289 -0.7339 -0.0163 -0.6185 -0.0000 -0.0000 0.2351 -0.0000 -0.0000 0.1359 -0.0379 48. (0.00276) RY*( 2) C 3 s( 0.15%)p99.99( 97.31%)d16.51( 2.53%) 0.0000 0.0111 0.0371 -0.0062 0.0174 -0.6330 -0.0280 0.7559 0.0000 0.0000 0.0816 0.0000 0.0000 -0.1358 -0.0150 49. (0.00178) RY*( 3) C 3 s( 0.00%)p 1.00( 65.34%)d 0.53( 34.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0181 0.8081 0.0000 -0.4563 0.3720 0.0000 0.0000 50. (0.00033) RY*( 4) C 3 s( 97.48%)p 0.00( 0.49%)d 0.02( 2.04%) 0.0000 0.0028 0.9819 0.1033 -0.0138 0.0589 -0.0177 0.0298 0.0000 0.0000 -0.0273 0.0000 0.0000 0.1400 0.0005 51. (0.00012) RY*( 5) C 3 s( 2.60%)p 0.95( 2.48%)d36.48( 94.92%) -0.0000 0.0011 0.1216 0.1060 -0.0178 0.0908 0.0185 -0.1262 -0.0000 -0.0000 0.4392 -0.0000 -0.0000 -0.8562 0.1524 52. (0.00006) RY*( 6) C 3 s( 0.00%)p 1.00( 24.66%)d 3.06( 75.34%) 53. (0.00006) RY*( 7) C 3 s( 68.00%)p 0.01( 0.87%)d 0.46( 31.13%) 54. (0.00002) RY*( 8) C 3 s( 1.40%)p 4.12( 5.76%)d66.45( 92.84%) 55. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 56. (0.00001) RY*(10) C 3 s( 30.12%)p 0.03( 0.98%)d 2.29( 68.90%) 57. (0.00421) RY*( 1) C 4 s( 0.07%)p99.99( 91.82%)d99.99( 8.11%) -0.0000 0.0150 0.0185 -0.0131 -0.0255 -0.9552 0.0194 0.0691 -0.0000 -0.0000 -0.2502 -0.0000 -0.0000 0.1281 -0.0456 58. (0.00248) RY*( 2) C 4 s( 9.38%)p 9.48( 88.93%)d 0.18( 1.70%) -0.0000 0.0078 0.3059 0.0104 0.0159 -0.0879 0.0370 -0.9380 -0.0000 -0.0000 0.0359 -0.0000 -0.0000 -0.1252 0.0016 59. (0.00204) RY*( 3) C 4 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0235 0.9215 0.0000 -0.2310 -0.3113 0.0000 0.0000 60. (0.00036) RY*( 4) C 4 s( 78.12%)p 0.08( 5.89%)d 0.20( 15.98%) -0.0000 -0.0009 0.8689 0.1621 -0.0169 0.0979 0.0099 0.2212 0.0000 0.0000 -0.0517 0.0000 0.0000 0.3964 0.0011 61. (0.00017) RY*( 5) C 4 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0195 0.3071 0.0000 -0.0570 0.9498 0.0000 0.0000 62. (0.00015) RY*( 6) C 4 s( 10.86%)p 0.22( 2.38%)d 7.99( 86.77%) 0.0000 0.0030 0.2163 0.2485 -0.0097 0.0383 -0.0224 0.1473 -0.0000 -0.0000 -0.5220 -0.0000 -0.0000 -0.7358 0.2319 63. (0.00001) RY*( 7) C 4 s( 72.02%)p 0.03( 2.46%)d 0.35( 25.52%) 64. (0.00002) RY*( 8) C 4 s( 28.77%)p 0.29( 8.26%)d 2.19( 62.96%) 65. (0.00001) RY*( 9) C 4 s( 0.82%)p 0.44( 0.36%)d99.99( 98.83%) 66. (0.00000) RY*(10) C 4 s( 0.00%)p 1.00( 5.63%)d16.76( 94.37%) 67. (0.00247) RY*( 1) C 5 s( 0.02%)p99.99( 88.25%)d99.99( 11.73%) -0.0000 0.0121 -0.0059 0.0033 0.0079 -0.4518 0.0135 0.8235 0.0000 -0.0000 -0.0209 0.0000 -0.0000 -0.3410 0.0238 68. (0.00237) RY*( 2) C 5 s( 0.00%)p 1.00( 87.13%)d 0.15( 12.87%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0290 0.9330 0.0000 -0.1759 0.3126 -0.0000 0.0000 69. (0.00151) RY*( 3) C 5 s( 1.95%)p47.86( 93.45%)d 2.35( 4.59%) -0.0000 -0.0030 0.1392 -0.0117 0.0205 -0.8715 0.0022 -0.4179 -0.0000 0.0000 0.1676 -0.0000 0.0000 0.1316 -0.0232 70. (0.00041) RY*( 4) C 5 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0109 -0.0536 -0.0000 0.7940 0.6055 -0.0000 0.0000 71. (0.00023) RY*( 5) C 5 s( 83.40%)p 0.02( 1.41%)d 0.18( 15.19%) -0.0000 0.0005 0.9046 0.1254 -0.0002 0.0890 0.0236 -0.0750 -0.0000 0.0000 -0.2211 -0.0000 0.0000 -0.2891 0.1396 72. (0.00008) RY*( 6) C 5 s( 2.03%)p 1.27( 2.58%)d46.90( 95.39%) 73. (0.00001) RY*( 7) C 5 s( 99.49%)p 0.00( 0.09%)d 0.00( 0.42%) 74. (0.00000) RY*( 8) C 5 s( 0.00%)p 1.00( 12.65%)d 6.91( 87.35%) 75. (0.00001) RY*( 9) C 5 s( 10.88%)p 1.29( 14.05%)d 6.90( 75.07%) 76. (0.00001) RY*(10) C 5 s( 2.22%)p 0.14( 0.31%)d43.98( 97.47%) 77. (0.00254) RY*( 1) C 6 s( 0.08%)p99.99( 89.42%)d99.99( 10.50%) -0.0000 0.0120 0.0252 0.0029 0.0063 0.9448 0.0161 0.0348 -0.0000 0.0000 0.2965 0.0000 0.0000 0.1286 0.0246 78. (0.00248) RY*( 2) C 6 s( 0.00%)p 1.00( 88.05%)d 0.14( 11.95%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0285 0.9379 0.0000 0.3424 0.0479 0.0000 0.0000 79. (0.00165) RY*( 3) C 6 s( 3.24%)p28.29( 91.65%)d 1.58( 5.11%) -0.0000 -0.0041 0.1796 -0.0110 -0.0102 0.0844 0.0171 -0.9534 0.0000 -0.0000 -0.0796 -0.0000 -0.0000 -0.2100 -0.0251 80. (0.00042) RY*( 4) C 6 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0108 -0.0620 -0.0000 0.0294 0.9976 0.0000 0.0000 81. (0.00024) RY*( 5) C 6 s( 83.29%)p 0.03( 2.44%)d 0.17( 14.27%) -0.0000 0.0006 0.9057 0.1127 0.0207 -0.1361 0.0111 0.0728 0.0000 -0.0000 0.2105 -0.0000 -0.0000 0.2888 0.1224 82. (0.00008) RY*( 6) C 6 s( 1.03%)p 2.42( 2.49%)d93.77( 96.48%) 83. (0.00000) RY*( 7) C 6 s( 0.00%)p 1.00( 11.64%)d 7.59( 88.36%) 84. (0.00001) RY*( 8) C 6 s( 99.71%)p 0.00( 0.15%)d 0.00( 0.15%) 85. (0.00001) RY*( 9) C 6 s( 10.54%)p 1.28( 13.43%)d 7.22( 76.03%) 86. (0.00001) RY*(10) C 6 s( 2.10%)p 0.27( 0.57%)d46.27( 97.33%) 87. (0.00406) RY*( 1) C 7 s( 0.03%)p99.99( 90.46%)d99.99( 9.52%) -0.0000 0.0109 0.0064 -0.0095 0.0231 0.6646 -0.0154 -0.6797 -0.0000 -0.0000 -0.2267 -0.0000 -0.0000 0.2044 -0.0445 88. (0.00217) RY*( 2) C 7 s( 0.00%)p 1.00( 87.10%)d 0.15( 12.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.9331 0.0000 -0.1144 -0.3404 0.0000 0.0000 89. (0.00169) RY*( 3) C 7 s( 7.01%)p12.90( 90.44%)d 0.36( 2.55%) -0.0000 0.0006 0.2644 0.0134 0.0186 -0.6742 0.0246 -0.6700 -0.0000 -0.0000 0.1255 -0.0000 -0.0000 0.0980 0.0124 90. (0.00034) RY*( 4) C 7 s( 83.27%)p 0.05( 4.46%)d 0.15( 12.27%) -0.0000 0.0022 0.8962 0.1717 0.0153 0.0952 -0.0086 0.1878 0.0000 0.0000 -0.3395 0.0000 0.0000 -0.0747 0.0427 91. (0.00017) RY*( 5) C 7 s( 0.00%)p 1.00( 9.30%)d 9.76( 90.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.3043 0.0000 0.7563 0.5788 0.0000 0.0000 92. (0.00014) RY*( 6) C 7 s( 7.65%)p 0.51( 3.92%)d11.55( 88.43%) 0.0000 0.0044 0.1591 0.2263 -0.0144 0.1243 -0.0220 0.1518 0.0000 0.0000 0.5220 0.0000 0.0000 0.7400 0.2534 93. (0.00002) RY*( 7) C 7 s( 72.70%)p 0.01( 1.02%)d 0.36( 26.28%) 94. (0.00002) RY*( 8) C 7 s( 0.00%)p 1.00( 3.66%)d26.29( 96.34%) 95. (0.00002) RY*( 9) C 7 s( 5.21%)p 1.86( 9.69%)d16.33( 85.10%) 96. (0.00001) RY*(10) C 7 s( 24.16%)p 0.01( 0.13%)d 3.13( 75.71%) 97. (0.00119) RY*( 1) H 8 s(100.00%) -0.0022 1.0000 98. (0.00132) RY*( 1) H 9 s(100.00%) -0.0023 1.0000 99. (0.00132) RY*( 1) H 10 s(100.00%) -0.0023 1.0000 100. (0.00127) RY*( 1) H 11 s(100.00%) -0.0022 1.0000 101. (0.00127) RY*( 1) H 12 s(100.00%) -0.0022 1.0000 102. (0.00103) RY*( 1) H 13 s(100.00%) -0.0018 1.0000 103. (0.00142) RY*( 1) H 14 s(100.00%) -0.0025 1.0000 104. (0.00076) RY*( 1) H 15 s(100.00%) -0.0004 1.0000 105. (0.00126) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 106. (0.00126) RY*( 1) H 17 s(100.00%) -0.0020 1.0000 107. (0.02057) BD*( 1) C 1 - C 2 ( 50.85%) 0.7131* C 1 s( 29.11%)p 2.43( 70.84%)d 0.00( 0.05%) -0.0004 -0.5395 0.0094 -0.0011 0.0057 0.0035 0.8416 0.0055 0.0000 0.0000 0.0011 0.0000 0.0000 0.0189 0.0099 ( 49.15%) -0.7011* C 2 s( 29.54%)p 2.38( 70.44%)d 0.00( 0.03%) 0.0002 -0.5434 -0.0068 0.0018 0.0170 0.0035 -0.8390 0.0144 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0127 0.0103 108. (0.00400) BD*( 1) C 1 - H 15 ( 38.15%) 0.6176* C 1 s( 24.57%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0000 -0.4956 -0.0001 0.0006 0.8058 -0.0112 -0.3229 -0.0112 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0153 0.0118 ( 61.85%) -0.7865* H 15 s(100.00%) -1.0000 -0.0004 109. (0.01000) BD*( 1) C 1 - H 16 ( 38.21%) 0.6182* C 1 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.06%) 0.0000 -0.4812 -0.0036 0.0001 -0.4181 0.0084 -0.3053 -0.0133 -0.7068 0.0005 -0.0071 -0.0179 -0.0107 -0.0035 -0.0114 ( 61.79%) -0.7861* H 16 s(100.00%) -1.0000 -0.0020 110. (0.01000) BD*( 1) C 1 - H 17 ( 38.21%) 0.6182* C 1 s( 23.15%)p 3.32( 76.78%)d 0.00( 0.06%) 0.0000 -0.4812 -0.0036 0.0001 -0.4181 0.0084 -0.3053 -0.0133 0.7068 -0.0005 -0.0071 0.0179 0.0107 -0.0035 -0.0114 ( 61.79%) -0.7861* H 17 s(100.00%) -1.0000 -0.0020 111. (0.02879) BD*( 1) C 2 - C 3 ( 49.43%) 0.7031* C 2 s( 34.82%)p 1.87( 65.13%)d 0.00( 0.04%) 0.0001 -0.5901 0.0045 -0.0016 -0.7183 -0.0181 0.3674 -0.0100 -0.0000 -0.0000 0.0144 -0.0000 -0.0000 -0.0093 0.0120 ( 50.57%) -0.7111* C 3 s( 36.36%)p 1.75( 63.59%)d 0.00( 0.05%) -0.0000 -0.6030 0.0071 -0.0034 0.6904 0.0014 -0.3984 -0.0241 -0.0000 -0.0000 0.0141 -0.0000 -0.0000 -0.0101 0.0124 112. (0.02403) BD*( 1) C 2 - C 7 ( 48.27%) 0.6948* C 2 s( 35.62%)p 1.81( 64.36%)d 0.00( 0.03%) 0.0002 -0.5968 0.0031 -0.0002 0.6948 0.0166 0.4006 -0.0081 -0.0000 -0.0000 -0.0136 -0.0000 -0.0000 -0.0038 0.0089 ( 51.73%) -0.7192* C 7 s( 38.80%)p 1.58( 61.16%)d 0.00( 0.04%) -0.0001 -0.6228 0.0098 -0.0039 -0.6708 -0.0058 -0.4010 -0.0281 -0.0000 -0.0000 -0.0138 -0.0000 -0.0000 -0.0094 0.0109 113. (0.13905) BD*( 2) C 2 - C 7 ( 49.65%) 0.7046* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0165 -0.0000 0.0150 0.0179 -0.0000 -0.0000 ( 50.35%) -0.7096* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0134 -0.0000 -0.0229 -0.0118 -0.0000 -0.0000 114. (0.01661) BD*( 1) C 3 - C 4 ( 48.87%) 0.6991* C 3 s( 36.83%)p 1.71( 63.14%)d 0.00( 0.03%) -0.0001 0.6067 -0.0138 -0.0015 0.0731 0.0297 -0.7905 -0.0175 -0.0000 -0.0000 0.0018 -0.0000 -0.0000 -0.0150 -0.0093 ( 51.13%) -0.7150* C 4 s( 38.55%)p 1.59( 61.41%)d 0.00( 0.04%) 0.0001 0.6207 -0.0137 0.0026 -0.0643 0.0288 0.7799 0.0296 -0.0000 -0.0000 -0.0050 -0.0000 -0.0000 -0.0160 -0.0109 115. (0.11202) BD*( 2) C 3 - C 4 ( 48.59%) 0.6970* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0159 -0.0000 0.0059 0.0214 -0.0000 -0.0000 ( 51.41%) -0.7170* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 0.0176 -0.0000 0.0038 -0.0259 -0.0000 -0.0000 116. (0.01878) BD*( 1) C 3 - H 14 ( 38.39%) 0.6196* C 3 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0005 -0.5175 -0.0181 0.0016 -0.7185 0.0120 -0.4634 0.0189 -0.0000 -0.0000 -0.0167 -0.0000 -0.0000 -0.0060 0.0123 ( 61.61%) -0.7849* H 14 s(100.00%) -1.0000 -0.0025 117. (0.01653) BD*( 1) C 4 - C 5 ( 51.04%) 0.7145* C 4 s( 32.88%)p 2.04( 67.08%)d 0.00( 0.04%) -0.0001 0.5734 -0.0019 -0.0002 -0.6413 0.0110 -0.5085 -0.0281 0.0000 0.0000 0.0154 0.0000 0.0000 0.0061 -0.0112 ( 48.96%) -0.6997* C 5 s( 27.23%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0002 0.5217 -0.0100 0.0004 0.6575 0.0220 0.5426 -0.0088 -0.0000 -0.0000 0.0186 -0.0000 -0.0000 0.0033 -0.0105 118. (0.01233) BD*( 1) C 4 - H 13 ( 38.71%) 0.6222* C 4 s( 28.54%)p 2.50( 71.41%)d 0.00( 0.06%) 0.0003 -0.5340 -0.0127 0.0021 -0.7637 0.0122 0.3615 -0.0060 -0.0000 -0.0000 0.0153 -0.0000 -0.0000 -0.0135 0.0127 ( 61.29%) -0.7829* H 13 s(100.00%) -1.0000 -0.0018 119. (0.01351) BD*( 1) C 5 - C 6 ( 49.92%) 0.7065* C 5 s( 27.74%)p 2.60( 72.22%)d 0.00( 0.04%) -0.0001 -0.5265 0.0101 -0.0010 0.7487 0.0156 -0.4015 0.0124 0.0000 0.0000 0.0154 0.0000 0.0000 -0.0083 0.0100 ( 50.08%) -0.7077* C 6 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.04%) -0.0001 -0.5259 0.0103 -0.0009 -0.7538 0.0010 0.3928 0.0204 -0.0000 0.0000 0.0137 0.0000 0.0000 -0.0110 0.0100 120. (0.01452) BD*( 1) C 5 - H 11 ( 37.68%) 0.6139* C 5 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) -0.0001 0.4745 0.0085 -0.0006 0.0540 -0.0008 -0.5212 -0.0027 -0.7067 0.0144 -0.0021 -0.0045 0.0198 -0.0072 0.0126 ( 62.32%) -0.7894* H 11 s(100.00%) 1.0000 0.0022 121. (0.01452) BD*( 1) C 5 - H 12 ( 37.68%) 0.6139* C 5 s( 22.53%)p 3.44( 77.41%)d 0.00( 0.06%) -0.0001 0.4745 0.0085 -0.0006 0.0540 -0.0008 -0.5212 -0.0027 0.7067 -0.0144 -0.0021 0.0045 -0.0198 -0.0072 0.0126 ( 62.32%) -0.7894* H 12 s(100.00%) 1.0000 0.0022 122. (0.01486) BD*( 1) C 6 - C 7 ( 48.94%) 0.6995* C 6 s( 27.45%)p 2.64( 72.50%)d 0.00( 0.05%) -0.0002 -0.5239 0.0102 -0.0003 -0.0766 0.0202 -0.8477 -0.0125 -0.0000 0.0000 -0.0038 0.0000 0.0000 0.0184 0.0105 ( 51.06%) -0.7146* C 7 s( 32.82%)p 2.05( 67.14%)d 0.00( 0.04%) 0.0001 -0.5728 0.0050 0.0011 0.0425 0.0291 0.8178 0.0062 -0.0000 -0.0000 0.0007 -0.0000 -0.0000 0.0167 0.0112 123. (0.01470) BD*( 1) C 6 - H 9 ( 37.72%) 0.6142* C 6 s( 22.45%)p 3.45( 77.49%)d 0.00( 0.06%) -0.0001 0.4737 0.0087 -0.0005 -0.4609 -0.0017 -0.2508 -0.0019 0.7067 -0.0142 0.0060 -0.0188 -0.0080 0.0046 0.0125 ( 62.28%) -0.7892* H 9 s(100.00%) 1.0000 0.0023 124. (0.01470) BD*( 1) C 6 - H 10 ( 37.72%) 0.6142* C 6 s( 22.45%)p 3.45( 77.49%)d 0.00( 0.06%) -0.0001 0.4737 0.0087 -0.0005 -0.4609 -0.0017 -0.2508 -0.0019 -0.7067 0.0142 0.0060 0.0188 0.0080 0.0046 0.0125 ( 62.28%) -0.7892* H 10 s(100.00%) 1.0000 0.0023 125. (0.01326) BD*( 1) C 7 - H 8 ( 38.97%) 0.6243* C 7 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.06%) -0.0003 0.5324 0.0118 -0.0023 -0.7394 0.0068 0.4111 -0.0093 -0.0000 -0.0000 -0.0176 -0.0000 -0.0000 0.0104 -0.0126 ( 61.03%) -0.7812* H 8 s(100.00%) 1.0000 0.0022 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 270.5 90.0 269.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 16 36.9 36.0 36.3 37.9 1.3 -- -- -- 4. BD ( 1) C 1 - H 17 143.1 36.0 143.7 37.9 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 331.3 90.0 334.1 2.8 90.0 148.6 2.7 6. BD ( 1) C 2 - C 7 90.0 211.1 90.0 208.9 2.2 90.0 32.4 1.2 7. BD ( 2) C 2 - C 7 90.0 211.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 274.6 90.0 277.3 2.7 90.0 92.5 2.1 9. BD ( 2) C 3 - C 4 90.0 274.6 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 218.5 90.0 220.4 1.9 -- -- -- 14. BD ( 1) C 5 - H 11 143.4 277.3 142.7 275.8 1.2 -- -- -- 15. BD ( 1) C 5 - H 12 36.6 277.3 37.3 275.8 1.2 -- -- -- 16. BD ( 1) C 6 - C 7 90.0 86.3 -- -- -- 90.0 265.0 1.3 17. BD ( 1) C 6 - H 9 36.6 207.2 37.3 208.7 1.1 -- -- -- 18. BD ( 1) C 6 - H 10 143.4 207.2 142.7 208.7 1.1 -- -- -- 113. BD*( 2) C 2 - C 7 90.0 211.1 0.0 0.0 90.0 0.0 0.0 90.0 115. BD*( 2) C 3 - C 4 90.0 274.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 47. RY*( 1) C 3 1.46 1.89 0.047 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 7 1.45 1.86 0.047 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 2.46 1.28 0.050 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - C 7 3.26 1.28 0.058 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - C 4 3.26 1.28 0.058 1. BD ( 1) C 1 - C 2 /122. BD*( 1) C 6 - C 7 3.69 1.04 0.056 2. BD ( 1) C 1 - H 15 / 38. RY*( 2) C 2 0.55 1.49 0.026 2. BD ( 1) C 1 - H 15 /111. BD*( 1) C 2 - C 3 3.42 1.17 0.057 3. BD ( 1) C 1 - H 16 / 39. RY*( 3) C 2 0.69 1.47 0.028 3. BD ( 1) C 1 - H 16 /112. BD*( 1) C 2 - C 7 1.76 1.17 0.041 3. BD ( 1) C 1 - H 16 /113. BD*( 2) C 2 - C 7 3.36 0.56 0.040 4. BD ( 1) C 1 - H 17 / 39. RY*( 3) C 2 0.69 1.47 0.028 4. BD ( 1) C 1 - H 17 /112. BD*( 1) C 2 - C 7 1.76 1.17 0.041 4. BD ( 1) C 1 - H 17 /113. BD*( 2) C 2 - C 7 3.36 0.56 0.040 5. BD ( 1) C 2 - C 3 / 27. RY*( 1) C 1 0.96 1.55 0.035 5. BD ( 1) C 2 - C 3 / 57. RY*( 1) C 4 1.83 1.93 0.053 5. BD ( 1) C 2 - C 3 / 58. RY*( 2) C 4 0.95 1.46 0.033 5. BD ( 1) C 2 - C 3 / 87. RY*( 1) C 7 1.03 1.97 0.041 5. BD ( 1) C 2 - C 3 / 89. RY*( 3) C 7 0.56 1.48 0.026 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 2.12 1.15 0.044 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 1 - H 15 0.70 1.14 0.025 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - C 7 5.60 1.40 0.079 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - C 4 4.76 1.40 0.073 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 3 - H 14 1.34 1.16 0.035 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 4 - H 13 2.12 1.17 0.045 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 7 - H 8 2.42 1.17 0.048 6. BD ( 1) C 2 - C 7 / 27. RY*( 1) C 1 0.64 1.55 0.028 6. BD ( 1) C 2 - C 7 / 47. RY*( 1) C 3 0.76 2.00 0.035 6. BD ( 1) C 2 - C 7 / 48. RY*( 2) C 3 0.60 1.50 0.027 6. BD ( 1) C 2 - C 7 / 77. RY*( 1) C 6 0.96 1.48 0.034 6. BD ( 1) C 2 - C 7 / 79. RY*( 3) C 6 0.56 1.44 0.025 6. BD ( 1) C 2 - C 7 /107. BD*( 1) C 1 - C 2 2.64 1.14 0.049 6. BD ( 1) C 2 - C 7 /111. BD*( 1) C 2 - C 3 6.08 1.39 0.082 6. BD ( 1) C 2 - C 7 /116. BD*( 1) C 3 - H 14 2.93 1.16 0.052 6. BD ( 1) C 2 - C 7 /122. BD*( 1) C 6 - C 7 1.61 1.15 0.039 6. BD ( 1) C 2 - C 7 /125. BD*( 1) C 7 - H 8 1.30 1.17 0.035 7. BD ( 2) C 2 - C 7 / 28. RY*( 2) C 1 0.50 1.81 0.028 7. BD ( 2) C 2 - C 7 / 49. RY*( 3) C 3 2.02 1.34 0.048 7. BD ( 2) C 2 - C 7 /109. BD*( 1) C 1 - H 16 2.80 0.67 0.040 7. BD ( 2) C 2 - C 7 /110. BD*( 1) C 1 - H 17 2.80 0.67 0.040 7. BD ( 2) C 2 - C 7 /115. BD*( 2) C 3 - C 4 19.74 0.31 0.070 7. BD ( 2) C 2 - C 7 /123. BD*( 1) C 6 - H 9 2.41 0.67 0.037 7. BD ( 2) C 2 - C 7 /124. BD*( 1) C 6 - H 10 2.41 0.67 0.037 8. BD ( 1) C 3 - C 4 / 37. RY*( 1) C 2 1.80 2.01 0.054 8. BD ( 1) C 3 - C 4 / 38. RY*( 2) C 2 1.30 1.72 0.042 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 5 0.80 1.50 0.031 8. BD ( 1) C 3 - C 4 / 69. RY*( 3) C 5 0.63 1.43 0.027 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 1 - C 2 3.99 1.14 0.060 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 5.65 1.39 0.079 8. BD ( 1) C 3 - C 4 /116. BD*( 1) C 3 - H 14 1.71 1.16 0.040 8. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - C 5 1.49 1.16 0.037 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 4 - H 13 1.25 1.17 0.034 9. BD ( 2) C 3 - C 4 / 39. RY*( 3) C 2 1.12 1.24 0.034 9. BD ( 2) C 3 - C 4 /113. BD*( 2) C 2 - C 7 19.93 0.33 0.073 9. BD ( 2) C 3 - C 4 /120. BD*( 1) C 5 - H 11 2.36 0.68 0.036 9. BD ( 2) C 3 - C 4 /121. BD*( 1) C 5 - H 12 2.36 0.68 0.036 10. BD ( 1) C 3 - H 14 / 37. RY*( 1) C 2 1.42 1.79 0.045 10. BD ( 1) C 3 - H 14 / 57. RY*( 1) C 4 1.19 1.70 0.040 10. BD ( 1) C 3 - H 14 /111. BD*( 1) C 2 - C 3 1.18 1.17 0.033 10. BD ( 1) C 3 - H 14 /112. BD*( 1) C 2 - C 7 5.14 1.18 0.069 10. BD ( 1) C 3 - H 14 /114. BD*( 1) C 3 - C 4 1.49 1.18 0.038 10. BD ( 1) C 3 - H 14 /117. BD*( 1) C 4 - C 5 5.46 0.94 0.064 11. BD ( 1) C 4 - C 5 / 48. RY*( 2) C 3 1.84 1.41 0.046 11. BD ( 1) C 4 - C 5 / 79. RY*( 3) C 6 0.93 1.34 0.032 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - C 4 2.21 1.30 0.048 11. BD ( 1) C 4 - C 5 /116. BD*( 1) C 3 - H 14 3.09 1.06 0.051 11. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - C 6 0.66 1.01 0.023 11. BD ( 1) C 4 - C 5 /120. BD*( 1) C 5 - H 11 0.54 1.04 0.021 11. BD ( 1) C 4 - C 5 /121. BD*( 1) C 5 - H 12 0.54 1.04 0.021 11. BD ( 1) C 4 - C 5 /123. BD*( 1) C 6 - H 9 0.65 1.04 0.023 11. BD ( 1) C 4 - C 5 /124. BD*( 1) C 6 - H 10 0.65 1.04 0.023 12. BD ( 1) C 4 - H 13 / 47. RY*( 1) C 3 1.20 1.79 0.041 12. BD ( 1) C 4 - H 13 / 67. RY*( 1) C 5 0.62 1.28 0.025 12. BD ( 1) C 4 - H 13 /111. BD*( 1) C 2 - C 3 5.02 1.18 0.069 12. BD ( 1) C 4 - H 13 /114. BD*( 1) C 3 - C 4 1.20 1.18 0.034 12. BD ( 1) C 4 - H 13 /119. BD*( 1) C 5 - C 6 2.81 0.90 0.045 13. BD ( 1) C 5 - C 6 / 58. RY*( 2) C 4 0.82 1.33 0.030 13. BD ( 1) C 5 - C 6 / 89. RY*( 3) C 7 0.76 1.36 0.029 13. BD ( 1) C 5 - C 6 /117. BD*( 1) C 4 - C 5 0.85 1.04 0.027 13. BD ( 1) C 5 - C 6 /118. BD*( 1) C 4 - H 13 2.19 1.05 0.043 13. BD ( 1) C 5 - C 6 /122. BD*( 1) C 6 - C 7 0.83 1.04 0.026 13. BD ( 1) C 5 - C 6 /125. BD*( 1) C 7 - H 8 2.05 1.05 0.041 14. BD ( 1) C 5 - H 11 / 59. RY*( 3) C 4 0.88 1.30 0.030 14. BD ( 1) C 5 - H 11 / 78. RY*( 2) C 6 0.73 1.53 0.030 14. BD ( 1) C 5 - H 11 /114. BD*( 1) C 3 - C 4 1.65 1.17 0.039 14. BD ( 1) C 5 - H 11 /115. BD*( 2) C 3 - C 4 3.79 0.55 0.042 14. BD ( 1) C 5 - H 11 /122. BD*( 1) C 6 - C 7 1.12 0.93 0.029 14. BD ( 1) C 5 - H 11 /123. BD*( 1) C 6 - H 9 0.76 0.91 0.023 15. BD ( 1) C 5 - H 12 / 59. RY*( 3) C 4 0.88 1.30 0.030 15. BD ( 1) C 5 - H 12 / 78. RY*( 2) C 6 0.73 1.53 0.030 15. BD ( 1) C 5 - H 12 /114. BD*( 1) C 3 - C 4 1.65 1.17 0.039 15. BD ( 1) C 5 - H 12 /115. BD*( 2) C 3 - C 4 3.79 0.55 0.042 15. BD ( 1) C 5 - H 12 /122. BD*( 1) C 6 - C 7 1.12 0.93 0.029 15. BD ( 1) C 5 - H 12 /124. BD*( 1) C 6 - H 10 0.76 0.91 0.023 16. BD ( 1) C 6 - C 7 / 38. RY*( 2) C 2 2.55 1.61 0.057 16. BD ( 1) C 6 - C 7 / 69. RY*( 3) C 5 0.86 1.32 0.030 16. BD ( 1) C 6 - C 7 /107. BD*( 1) C 1 - C 2 4.30 1.04 0.060 16. BD ( 1) C 6 - C 7 /112. BD*( 1) C 2 - C 7 2.57 1.29 0.052 16. BD ( 1) C 6 - C 7 /119. BD*( 1) C 5 - C 6 0.66 1.00 0.023 16. BD ( 1) C 6 - C 7 /120. BD*( 1) C 5 - H 11 0.65 1.03 0.023 16. BD ( 1) C 6 - C 7 /121. BD*( 1) C 5 - H 12 0.65 1.03 0.023 16. BD ( 1) C 6 - C 7 /123. BD*( 1) C 6 - H 9 0.54 1.03 0.021 16. BD ( 1) C 6 - C 7 /124. BD*( 1) C 6 - H 10 0.54 1.03 0.021 17. BD ( 1) C 6 - H 9 / 68. RY*( 2) C 5 0.73 1.54 0.030 17. BD ( 1) C 6 - H 9 / 88. RY*( 2) C 7 0.91 1.28 0.031 17. BD ( 1) C 6 - H 9 /112. BD*( 1) C 2 - C 7 1.73 1.17 0.040 17. BD ( 1) C 6 - H 9 /113. BD*( 2) C 2 - C 7 3.61 0.56 0.041 17. BD ( 1) C 6 - H 9 /117. BD*( 1) C 4 - C 5 1.12 0.92 0.029 17. BD ( 1) C 6 - H 9 /120. BD*( 1) C 5 - H 11 0.78 0.90 0.024 18. BD ( 1) C 6 - H 10 / 68. RY*( 2) C 5 0.73 1.54 0.030 18. BD ( 1) C 6 - H 10 / 88. RY*( 2) C 7 0.91 1.28 0.031 18. BD ( 1) C 6 - H 10 /112. BD*( 1) C 2 - C 7 1.73 1.17 0.040 18. BD ( 1) C 6 - H 10 /113. BD*( 2) C 2 - C 7 3.61 0.56 0.041 18. BD ( 1) C 6 - H 10 /117. BD*( 1) C 4 - C 5 1.12 0.92 0.029 18. BD ( 1) C 6 - H 10 /121. BD*( 1) C 5 - H 12 0.78 0.90 0.024 19. BD ( 1) C 7 - H 8 / 37. RY*( 1) C 2 1.76 1.79 0.050 19. BD ( 1) C 7 - H 8 / 77. RY*( 1) C 6 0.60 1.27 0.025 19. BD ( 1) C 7 - H 8 /111. BD*( 1) C 2 - C 3 5.25 1.17 0.070 19. BD ( 1) C 7 - H 8 /112. BD*( 1) C 2 - C 7 1.45 1.18 0.037 19. BD ( 1) C 7 - H 8 /119. BD*( 1) C 5 - C 6 2.93 0.89 0.046 20. CR ( 1) C 1 / 37. RY*( 1) C 2 0.98 11.35 0.094 20. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.63 10.74 0.074 20. CR ( 1) C 1 /112. BD*( 1) C 2 - C 7 0.70 10.74 0.078 21. CR ( 1) C 2 / 29. RY*( 3) C 1 1.18 10.70 0.100 21. CR ( 1) C 2 / 48. RY*( 2) C 3 1.69 10.80 0.121 21. CR ( 1) C 2 / 89. RY*( 3) C 7 2.41 10.78 0.144 21. CR ( 1) C 2 /111. BD*( 1) C 2 - C 3 0.75 10.69 0.081 21. CR ( 1) C 2 /112. BD*( 1) C 2 - C 7 0.90 10.70 0.088 21. CR ( 1) C 2 /114. BD*( 1) C 3 - C 4 0.98 10.69 0.092 21. CR ( 1) C 2 /116. BD*( 1) C 3 - H 14 0.74 10.46 0.079 21. CR ( 1) C 2 /122. BD*( 1) C 6 - C 7 0.93 10.46 0.088 21. CR ( 1) C 2 /125. BD*( 1) C 7 - H 8 0.70 10.47 0.077 22. CR ( 1) C 3 / 38. RY*( 2) C 2 2.48 11.01 0.148 22. CR ( 1) C 3 / 41. RY*( 5) C 2 0.62 11.19 0.074 22. CR ( 1) C 3 / 58. RY*( 2) C 4 2.88 10.75 0.157 22. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 1.02 10.44 0.092 22. CR ( 1) C 3 /111. BD*( 1) C 2 - C 3 0.70 10.69 0.078 22. CR ( 1) C 3 /112. BD*( 1) C 2 - C 7 1.09 10.69 0.097 22. CR ( 1) C 3 /114. BD*( 1) C 3 - C 4 0.67 10.69 0.076 22. CR ( 1) C 3 /117. BD*( 1) C 4 - C 5 0.95 10.45 0.090 22. CR ( 1) C 3 /118. BD*( 1) C 4 - H 13 0.69 10.46 0.076 23. CR ( 1) C 4 / 48. RY*( 2) C 3 1.71 10.83 0.122 23. CR ( 1) C 4 / 50. RY*( 4) C 3 0.63 11.21 0.075 23. CR ( 1) C 4 / 69. RY*( 3) C 5 1.40 10.75 0.110 23. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 1.28 10.72 0.105 23. CR ( 1) C 4 /114. BD*( 1) C 3 - C 4 0.92 10.72 0.089 23. CR ( 1) C 4 /116. BD*( 1) C 3 - H 14 0.79 10.49 0.082 24. CR ( 1) C 5 / 58. RY*( 2) C 4 0.50 10.80 0.066 24. CR ( 1) C 5 / 77. RY*( 1) C 6 0.71 10.83 0.078 24. CR ( 1) C 5 /114. BD*( 1) C 3 - C 4 0.60 10.74 0.072 25. CR ( 1) C 6 / 67. RY*( 1) C 5 0.66 10.84 0.076 25. CR ( 1) C 6 / 89. RY*( 3) C 7 0.56 10.83 0.069 25. CR ( 1) C 6 /112. BD*( 1) C 2 - C 7 0.66 10.74 0.076 26. CR ( 1) C 7 / 37. RY*( 1) C 2 1.26 11.33 0.107 26. CR ( 1) C 7 / 38. RY*( 2) C 2 1.62 11.03 0.120 26. CR ( 1) C 7 / 79. RY*( 3) C 6 1.41 10.76 0.110 26. CR ( 1) C 7 /107. BD*( 1) C 1 - C 2 1.11 10.46 0.097 26. CR ( 1) C 7 /111. BD*( 1) C 2 - C 3 1.25 10.71 0.104 26. CR ( 1) C 7 /112. BD*( 1) C 2 - C 7 1.02 10.72 0.094 113. BD*( 2) C 2 - C 7 / 45. RY*( 9) C 2 0.54 1.63 0.100 113. BD*( 2) C 2 - C 7 / 91. RY*( 5) C 7 0.57 1.77 0.107 115. BD*( 2) C 3 - C 4 / 52. RY*( 6) C 3 0.53 1.57 0.109 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H10) 1. BD ( 1) C 1 - C 2 1.97770 -0.59404 122(v),114(v),112(g),111(g) 47(v),87(v) 2. BD ( 1) C 1 - H 15 1.99256 -0.48483 111(v),38(v) 3. BD ( 1) C 1 - H 16 1.98235 -0.48027 113(v),112(v),39(v) 4. BD ( 1) C 1 - H 17 1.98235 -0.48027 113(v),112(v),39(v) 5. BD ( 1) C 2 - C 3 1.97000 -0.70989 112(g),114(g),125(v),118(v) 107(g),57(v),116(g),87(v) 27(v),58(v),108(v),89(v) 6. BD ( 1) C 2 - C 7 1.97474 -0.70363 111(g),116(v),107(g),122(g) 125(g),77(v),47(v),27(v) 48(v),79(v) 7. BD ( 2) C 2 - C 7 1.88188 -0.24171 115(v),109(v),110(v),123(v) 124(v),49(v),28(v) 8. BD ( 1) C 3 - C 4 1.97920 -0.70928 111(g),107(v),37(v),116(g) 117(g),38(v),118(g),67(v) 69(v) 9. BD ( 2) C 3 - C 4 1.89759 -0.24773 113(v),120(v),121(v),39(v) 10. BD ( 1) C 3 - H 14 1.97478 -0.48747 117(v),112(v),114(g),37(v) 57(v),111(g) 11. BD ( 1) C 4 - C 5 1.98355 -0.60801 116(v),114(g),48(v),79(v) 119(g),123(v),124(v),120(g) 121(g) 12. BD ( 1) C 4 - H 13 1.98205 -0.49497 111(v),119(v),47(v),114(g) 67(v) 13. BD ( 1) C 5 - C 6 1.98554 -0.58828 118(v),125(v),117(g),122(g) 58(v),89(v) 14. BD ( 1) C 5 - H 11 1.97273 -0.47768 115(v),114(v),122(v),59(v) 123(v),78(v) 15. BD ( 1) C 5 - H 12 1.97273 -0.47768 115(v),114(v),122(v),59(v) 124(v),78(v) 16. BD ( 1) C 6 - C 7 1.98295 -0.60268 107(v),112(g),38(v),69(v) 119(g),120(v),121(v),123(g) 124(g) 17. BD ( 1) C 6 - H 9 1.97347 -0.47546 113(v),112(v),117(v),88(v) 120(v),68(v) 18. BD ( 1) C 6 - H 10 1.97347 -0.47546 113(v),112(v),117(v),88(v) 121(v),68(v) 19. BD ( 1) C 7 - H 8 1.98130 -0.48926 111(v),119(v),37(v),112(g) 77(v) 20. CR ( 1) C 1 1.99941 -10.05051 37(v),112(v),111(v) 21. CR ( 1) C 2 1.99883 -10.00474 89(v),48(v),29(v),114(v) 122(v),112(g),111(g),116(v) 125(v) 22. CR ( 1) C 3 1.99883 -9.99993 58(v),38(v),112(v),107(v) 117(v),111(g),118(v),114(g) 41(v) 23. CR ( 1) C 4 1.99909 -10.03524 48(v),69(v),111(v),114(g) 116(v),50(v) 24. CR ( 1) C 5 1.99929 -10.05234 77(v),114(v),58(v) 25. CR ( 1) C 6 1.99930 -10.05078 112(v),67(v),89(v) 26. CR ( 1) C 7 1.99901 -10.02561 38(v),79(v),111(v),37(v) 107(v),112(g) 27. RY*( 1) C 1 0.00287 0.84278 28. RY*( 2) C 1 0.00058 1.57310 29. RY*( 3) C 1 0.00049 0.69473 30. RY*( 4) C 1 0.00008 1.21746 31. RY*( 5) C 1 0.00003 1.77510 32. RY*( 6) C 1 0.00000 1.98855 33. RY*( 7) C 1 0.00000 1.81080 34. RY*( 8) C 1 0.00001 4.18824 35. RY*( 9) C 1 0.00000 1.59249 36. RY*( 10) C 1 0.00001 2.12518 37. RY*( 1) C 2 0.00516 1.30240 38. RY*( 2) C 2 0.00424 1.00631 39. RY*( 3) C 2 0.00236 0.98955 40. RY*( 4) C 2 0.00054 1.94056 41. RY*( 5) C 2 0.00039 1.19153 42. RY*( 6) C 2 0.00024 2.35363 43. RY*( 7) C 2 0.00008 3.81177 44. RY*( 8) C 2 0.00006 2.54096 45. RY*( 9) C 2 0.00003 1.71342 46. RY*( 10) C 2 0.00001 2.55045 47. RY*( 1) C 3 0.00542 1.29872 48. RY*( 2) C 3 0.00276 0.79857 49. RY*( 3) C 3 0.00178 1.09904 50. RY*( 4) C 3 0.00033 1.17404 51. RY*( 5) C 3 0.00012 2.41151 52. RY*( 6) C 3 0.00006 1.64566 53. RY*( 7) C 3 0.00006 3.51057 54. RY*( 8) C 3 0.00002 2.50535 55. RY*( 9) C 3 0.00000 1.75620 56. RY*( 10) C 3 0.00001 2.74888 57. RY*( 1) C 4 0.00421 1.21594 58. RY*( 2) C 4 0.00248 0.74584 59. RY*( 3) C 4 0.00204 0.82415 60. RY*( 4) C 4 0.00036 1.25522 61. RY*( 5) C 4 0.00017 1.82622 62. RY*( 6) C 4 0.00015 2.23234 63. RY*( 7) C 4 0.00001 3.60350 64. RY*( 8) C 4 0.00002 2.63527 65. RY*( 9) C 4 0.00001 2.30289 66. RY*( 10) C 4 0.00000 1.80370 67. RY*( 1) C 5 0.00247 0.78712 68. RY*( 2) C 5 0.00237 1.06840 69. RY*( 3) C 5 0.00151 0.71973 70. RY*( 4) C 5 0.00041 1.92673 71. RY*( 5) C 5 0.00023 1.62909 72. RY*( 6) C 5 0.00008 2.24261 73. RY*( 7) C 5 0.00001 4.21249 74. RY*( 8) C 5 0.00000 1.86814 75. RY*( 9) C 5 0.00001 1.79889 76. RY*( 10) C 5 0.00001 2.12806 77. RY*( 1) C 6 0.00254 0.77911 78. RY*( 2) C 6 0.00248 1.05669 79. RY*( 3) C 6 0.00165 0.73677 80. RY*( 4) C 6 0.00042 1.92184 81. RY*( 5) C 6 0.00024 1.60339 82. RY*( 6) C 6 0.00008 2.24686 83. RY*( 7) C 6 0.00000 1.88841 84. RY*( 8) C 6 0.00001 4.22766 85. RY*( 9) C 6 0.00001 1.80797 86. RY*( 10) C 6 0.00001 2.13761 87. RY*( 1) C 7 0.00406 1.26314 88. RY*( 2) C 7 0.00217 0.80202 89. RY*( 3) C 7 0.00169 0.77510 90. RY*( 4) C 7 0.00034 1.22215 91. RY*( 5) C 7 0.00017 1.85394 92. RY*( 6) C 7 0.00014 2.24003 93. RY*( 7) C 7 0.00002 3.76391 94. RY*( 8) C 7 0.00002 1.82328 95. RY*( 9) C 7 0.00002 2.15075 96. RY*( 10) C 7 0.00001 2.70549 97. RY*( 1) H 8 0.00119 0.62310 98. RY*( 1) H 9 0.00132 0.66526 99. RY*( 1) H 10 0.00132 0.66526 100. RY*( 1) H 11 0.00127 0.66248 101. RY*( 1) H 12 0.00127 0.66248 102. RY*( 1) H 13 0.00103 0.60567 103. RY*( 1) H 14 0.00142 0.60007 104. RY*( 1) H 15 0.00076 0.67036 105. RY*( 1) H 16 0.00126 0.66781 106. RY*( 1) H 17 0.00126 0.66781 107. BD*( 1) C 1 - C 2 0.02057 0.43556 108. BD*( 1) C 1 - H 15 0.00400 0.43494 109. BD*( 1) C 1 - H 16 0.01000 0.42904 110. BD*( 1) C 1 - H 17 0.01000 0.42904 111. BD*( 1) C 2 - C 3 0.02879 0.68510 112. BD*( 1) C 2 - C 7 0.02403 0.69050 113. BD*( 2) C 2 - C 7 0.13905 0.08132 115(v),91(g),45(g) 114. BD*( 1) C 3 - C 4 0.01661 0.68968 115. BD*( 2) C 3 - C 4 0.11202 0.07310 113(v),52(g) 116. BD*( 1) C 3 - H 14 0.01878 0.45344 117. BD*( 1) C 4 - C 5 0.01653 0.44771 118. BD*( 1) C 4 - H 13 0.01233 0.46138 119. BD*( 1) C 5 - C 6 0.01351 0.40014 120. BD*( 1) C 5 - H 11 0.01452 0.42868 121. BD*( 1) C 5 - H 12 0.01452 0.42868 122. BD*( 1) C 6 - C 7 0.01486 0.45054 123. BD*( 1) C 6 - H 9 0.01470 0.43005 124. BD*( 1) C 6 - H 10 0.01470 0.43005 125. BD*( 1) C 7 - H 8 0.01326 0.46256 ------------------------------- Total Lewis 51.41469 ( 98.8744%) Valence non-Lewis 0.51279 ( 0.9861%) Rydberg non-Lewis 0.07252 ( 0.1395%) ------------------------------- Total unit 1 52.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\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,1,1.512895743\C,2,1.342782486,1,119.1739611\C,3,1.3397 80727,2,123.2631549,1,-180.,0\C,4,1.502477031,3,123.9311308,2,0.,0\C,5 ,1.534774484,4,113.5303593,3,0.,0\C,2,1.34312546,1,120.6381043,3,-180. ,0\H,7,1.103570258,2,119.2657405,1,0.,0\H,6,1.115674436,7,107.8518169, 2,122.5526213,0\H,6,1.115674436,7,107.8518169,2,-122.5526213,0\H,5,1.1 15694615,4,107.9724426,3,122.4002292,0\H,5,1.115694615,4,107.9724426,3 ,-122.4002292,0\H,4,1.104487774,3,119.1234921,2,180.,0\H,3,1.103528851 ,2,118.5871226,1,0.,0\H,1,1.113547824,2,112.9523608,3,180.,0\H,1,1.114 098981,2,110.3605393,3,-58.59216208,0\H,1,1.114098981,2,110.3605393,3, 58.59216208,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-272.7201694\RMS D=2.592e-09\Dipole=-0.0412849,0.,0.1376174\Quadrupole=0.5280591,-1.604 2542,1.0761951,0.,-0.2152382,0.\PG=CS [SG(C7H4),X(H6)]\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 47.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:15:25 2019.