Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113990/Gau-8736.inp" -scrdir="/scratch/webmo-13362/113990/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8737. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----- C6H14 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53203 B2 1.53404 B3 1.53385 B4 1.53404 B5 1.53203 B6 1.09611 B7 1.09707 B8 1.09707 B9 1.09935 B10 1.09935 B11 1.10041 B12 1.10041 B13 1.10041 B14 1.10041 B15 1.09935 B16 1.09935 B17 1.09611 B18 1.09707 B19 1.09707 A1 113.23282 A2 113.62856 A3 113.62856 A4 113.23282 A5 111.50191 A6 111.15235 A7 111.15235 A8 109.2197 A9 109.2197 A10 109.29197 A11 109.29197 A12 109.19648 A13 109.19648 A14 109.45051 A15 109.45051 A16 111.50191 A17 111.15235 A18 111.15235 D1 180. D2 180. D3 180. D4 180. D5 -59.8302 D6 59.8302 D7 -57.7629 D8 57.7629 D9 -57.76554 D10 57.76554 D11 -57.71273 D12 57.71273 D13 122.10836 D14 -122.10836 D15 180. D16 -59.8302 D17 59.8302 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 1.532032 3 6 0 1.409648 0.000000 2.137164 4 6 0 1.420242 0.000000 3.670980 5 6 0 2.829890 0.000000 4.276112 6 6 0 2.829890 0.000000 5.808144 7 1 0 3.849715 0.000000 6.209903 8 1 0 2.315689 0.884558 6.204021 9 1 0 2.315689 -0.884558 6.204021 10 1 0 3.380869 -0.878051 3.910038 11 1 0 3.380869 0.878051 3.910038 12 1 0 0.868780 0.878543 4.038355 13 1 0 0.868780 -0.878543 4.038355 14 1 0 1.961110 -0.878543 1.769789 15 1 0 1.961110 0.878543 1.769789 16 1 0 -0.550979 0.878051 1.898106 17 1 0 -0.550979 -0.878051 1.898106 18 1 0 -1.019825 0.000000 -0.401759 19 1 0 0.514201 0.884558 -0.395877 20 1 0 0.514201 -0.884558 -0.395877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532032 0.000000 3 C 2.560191 1.534044 0.000000 4 C 3.936138 2.567525 1.533853 0.000000 5 C 5.127710 3.941859 2.567525 1.534044 0.000000 6 C 6.460868 5.127710 3.936138 2.560191 1.532032 7 H 7.306381 6.058282 4.747750 3.514039 2.186227 8 H 6.680923 5.288888 4.259422 2.828527 2.182585 9 H 6.680923 5.288888 4.259422 2.828527 2.182585 10 H 5.243057 4.225655 2.792806 2.161523 1.099346 11 H 5.243057 4.225655 2.792806 2.161523 1.099346 12 H 4.223142 2.794328 2.163077 1.100415 2.162017 13 H 4.223142 2.794328 2.163077 1.100415 2.162017 14 H 2.783872 2.162017 1.100415 2.163077 2.794328 15 H 2.783872 2.162017 1.100415 2.163077 2.794328 16 H 2.162720 1.099346 2.161523 2.792806 4.225655 17 H 2.162720 1.099346 2.161523 2.792806 4.225655 18 H 1.096108 2.186227 3.514039 4.747750 6.058282 19 H 1.097071 2.182585 2.828527 4.259422 5.288888 20 H 1.097071 2.182585 2.828527 4.259422 5.288888 6 7 8 9 10 6 C 0.000000 7 H 1.096108 0.000000 8 H 1.097071 1.770795 0.000000 9 H 1.097071 1.770795 1.769116 0.000000 10 H 2.162720 2.506027 3.082816 2.529231 0.000000 11 H 2.162720 2.506027 2.529231 3.082816 1.756102 12 H 2.783872 3.791231 2.604552 3.145184 3.068009 13 H 2.783872 3.791231 3.145184 2.604552 2.515364 14 H 4.223142 4.904414 4.785046 4.448390 2.568342 15 H 4.223142 4.904414 4.448390 4.785046 3.111592 16 H 5.243057 6.223237 5.172884 5.464932 4.753019 17 H 5.243057 6.223237 5.464932 5.172884 4.416707 18 H 7.306381 8.211364 7.452813 7.452813 6.223237 19 H 6.680923 7.452813 6.841346 7.066384 5.464932 20 H 6.680923 7.452813 7.066384 6.841346 5.172884 11 12 13 14 15 11 H 0.000000 12 H 2.515364 0.000000 13 H 3.068009 1.757086 0.000000 14 H 3.111592 3.070330 2.517852 0.000000 15 H 2.568342 2.517852 3.070330 1.757086 0.000000 16 H 4.416707 2.568342 3.111592 3.068009 2.515364 17 H 4.753019 3.111592 2.568342 2.515364 3.068009 18 H 6.223237 4.904414 4.904414 3.791231 3.791231 19 H 5.172884 4.448390 4.785046 3.145184 2.604552 20 H 5.464932 4.785046 4.448390 2.604552 3.145184 16 17 18 19 20 16 H 0.000000 17 H 1.756102 0.000000 18 H 2.506027 2.506027 0.000000 19 H 2.529231 3.082816 1.770795 0.000000 20 H 3.082816 2.529231 1.770795 1.769116 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C6H2),X(H12)] Deg. of freedom 16 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417840 3.203297 0.000000 2 6 0 -0.425701 1.924407 0.000000 3 6 0 0.417840 0.643106 0.000000 4 6 0 -0.417840 -0.643106 0.000000 5 6 0 0.425701 -1.924407 0.000000 6 6 0 -0.417840 -3.203297 0.000000 7 1 0 0.212267 -4.100191 0.000000 8 1 0 -1.065049 -3.250642 0.884558 9 1 0 -1.065049 -3.250642 -0.884558 10 1 0 1.087202 -1.922191 -0.878051 11 1 0 1.087202 -1.922191 0.878051 12 1 0 -1.080460 -0.646143 0.878543 13 1 0 -1.080460 -0.646143 -0.878543 14 1 0 1.080460 0.646143 -0.878543 15 1 0 1.080460 0.646143 0.878543 16 1 0 -1.087202 1.922191 0.878051 17 1 0 -1.087202 1.922191 -0.878051 18 1 0 -0.212267 4.100191 0.000000 19 1 0 1.065049 3.250642 0.884558 20 1 0 1.065049 3.250642 -0.884558 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5798722 1.1253555 1.0868388 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 18 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 **** 19 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 **** 20 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 41 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of BG symmetry. There are 18 symmetry adapted cartesian basis functions of AU symmetry. There are 41 symmetry adapted cartesian basis functions of BU symmetry. There are 41 symmetry adapted basis functions of AG symmetry. There are 18 symmetry adapted basis functions of BG symmetry. There are 18 symmetry adapted basis functions of AU symmetry. There are 41 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 243.1589539287 Hartrees. NAtoms= 20 NActive= 20 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 118 RedAO= T EigKep= 3.33D-03 NBF= 41 18 18 41 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 41 18 18 41 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (AU) (BG) Virtual (AG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (BG) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=31051558. 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) = -237.085508231 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AU) (AG) (BG) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AU) (BG) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17588 -10.17588 -10.17368 -10.17347 -10.16987 Alpha occ. eigenvalues -- -10.16987 -0.79892 -0.76130 -0.70300 -0.63358 Alpha occ. eigenvalues -- -0.57764 -0.57015 -0.47321 -0.44035 -0.42900 Alpha occ. eigenvalues -- -0.41549 -0.39476 -0.37566 -0.37359 -0.35090 Alpha occ. eigenvalues -- -0.33675 -0.32374 -0.32022 -0.31664 -0.30426 Alpha virt. eigenvalues -- 0.09277 0.10458 0.12308 0.13237 0.13696 Alpha virt. eigenvalues -- 0.16286 0.16861 0.16941 0.18635 0.19180 Alpha virt. eigenvalues -- 0.19433 0.20004 0.20568 0.20673 0.22956 Alpha virt. eigenvalues -- 0.24333 0.26532 0.28158 0.29358 0.49409 Alpha virt. eigenvalues -- 0.49779 0.51195 0.55119 0.56046 0.57718 Alpha virt. eigenvalues -- 0.58633 0.60595 0.62926 0.65300 0.69033 Alpha virt. eigenvalues -- 0.69297 0.72661 0.76961 0.79514 0.82026 Alpha virt. eigenvalues -- 0.82094 0.84918 0.88252 0.88652 0.90547 Alpha virt. eigenvalues -- 0.90606 0.92605 0.93672 0.94185 0.95386 Alpha virt. eigenvalues -- 0.95570 0.96369 0.96975 0.99199 1.00648 Alpha virt. eigenvalues -- 1.01882 1.15022 1.29647 1.40668 1.40676 Alpha virt. eigenvalues -- 1.45693 1.46021 1.52507 1.55159 1.64081 Alpha virt. eigenvalues -- 1.75869 1.82603 1.87299 1.87593 1.90062 Alpha virt. eigenvalues -- 1.93854 1.94775 1.95444 2.00335 2.02122 Alpha virt. eigenvalues -- 2.03144 2.07200 2.10590 2.22870 2.23338 Alpha virt. eigenvalues -- 2.25576 2.32640 2.33570 2.33924 2.42615 Alpha virt. eigenvalues -- 2.42881 2.45126 2.56701 2.60685 2.63347 Alpha virt. eigenvalues -- 2.77680 2.82296 4.11704 4.18837 4.28539 Alpha virt. eigenvalues -- 4.36633 4.44780 4.56176 Molecular Orbital Coefficients: 1 2 3 4 5 (BU)--O (AG)--O (AG)--O (BU)--O (BU)--O Eigenvalues -- -10.17588 -10.17588 -10.17368 -10.17347 -10.16987 1 1 C 1S 0.01234 0.01229 -0.00169 -0.00122 0.70201 2 2S 0.00044 0.00041 -0.00029 -0.00003 0.03536 3 2PX 0.00006 0.00007 -0.00003 0.00001 0.00005 4 2PY 0.00004 0.00003 0.00010 0.00005 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00309 0.00347 0.00069 -0.00064 -0.01238 7 3PX -0.00067 -0.00098 0.00026 0.00011 0.00020 8 3PY -0.00126 -0.00138 -0.00039 0.00051 0.00086 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00031 -0.00028 -0.00004 0.00007 -0.00643 11 4YY -0.00033 -0.00033 -0.00001 -0.00002 -0.00648 12 4ZZ -0.00016 -0.00018 -0.00008 -0.00002 -0.00641 13 4XY -0.00014 -0.00012 0.00000 -0.00003 -0.00006 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 0.70142 0.70129 -0.03303 -0.03133 -0.01255 17 2S 0.03552 0.03529 -0.00191 -0.00178 -0.00079 18 2PX -0.00001 0.00002 -0.00005 -0.00011 -0.00009 19 2PY 0.00000 0.00007 0.00010 -0.00004 -0.00012 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01478 -0.01355 0.00386 0.00463 0.00329 22 3PX -0.00078 -0.00091 0.00051 0.00142 0.00081 23 3PY 0.00083 -0.00038 -0.00150 -0.00141 0.00148 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00625 -0.00635 0.00010 0.00011 -0.00006 26 4YY -0.00636 -0.00637 0.00005 0.00011 -0.00010 27 4ZZ -0.00618 -0.00624 0.00019 0.00023 0.00005 28 4XY 0.00005 0.00000 0.00012 0.00011 -0.00008 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 0.03118 0.03285 0.70134 0.70161 0.00068 32 2S 0.00135 0.00137 0.03525 0.03576 0.00009 33 2PX 0.00013 0.00007 0.00010 -0.00010 -0.00004 34 2PY -0.00014 -0.00001 0.00006 -0.00006 -0.00012 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00367 0.00306 -0.01078 -0.01877 -0.00114 37 3PX -0.00161 -0.00067 -0.00021 0.00212 0.00068 38 3PY 0.00167 0.00139 -0.00143 0.00163 0.00121 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00044 -0.00050 -0.00647 -0.00611 0.00000 41 4YY -0.00042 -0.00054 -0.00655 -0.00616 -0.00004 42 4ZZ -0.00033 -0.00041 -0.00629 -0.00612 0.00000 43 4XY 0.00011 0.00009 -0.00012 0.00009 -0.00006 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 -0.03118 0.03285 0.70134 -0.70161 -0.00068 47 2S -0.00135 0.00137 0.03525 -0.03576 -0.00009 48 2PX 0.00013 -0.00007 -0.00010 -0.00010 -0.00004 49 2PY -0.00014 0.00001 -0.00006 -0.00006 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00367 0.00306 -0.01078 0.01877 0.00114 52 3PX -0.00161 0.00067 0.00021 0.00212 0.00068 53 3PY 0.00167 -0.00139 0.00143 0.00163 0.00121 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00044 -0.00050 -0.00647 0.00611 0.00000 56 4YY 0.00042 -0.00054 -0.00655 0.00616 0.00004 57 4ZZ 0.00033 -0.00041 -0.00629 0.00612 0.00000 58 4XY -0.00011 0.00009 -0.00012 -0.00009 0.00006 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 -0.70142 0.70129 -0.03303 0.03133 0.01255 62 2S -0.03552 0.03529 -0.00191 0.00178 0.00079 63 2PX -0.00001 -0.00002 0.00005 -0.00011 -0.00009 64 2PY 0.00000 -0.00007 -0.00010 -0.00004 -0.00012 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.01478 -0.01355 0.00386 -0.00463 -0.00329 67 3PX -0.00078 0.00091 -0.00051 0.00142 0.00081 68 3PY 0.00083 0.00038 0.00150 -0.00141 0.00148 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00625 -0.00635 0.00010 -0.00011 0.00006 71 4YY 0.00636 -0.00637 0.00005 -0.00011 0.00010 72 4ZZ 0.00618 -0.00624 0.00019 -0.00023 -0.00005 73 4XY -0.00005 0.00000 0.00012 -0.00011 0.00008 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 -0.01234 0.01229 -0.00169 0.00122 -0.70201 77 2S -0.00044 0.00041 -0.00029 0.00003 -0.03536 78 2PX 0.00006 -0.00007 0.00003 0.00001 0.00005 79 2PY 0.00004 -0.00003 -0.00010 0.00005 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00309 0.00347 0.00069 0.00064 0.01238 82 3PX -0.00067 0.00098 -0.00026 0.00011 0.00020 83 3PY -0.00126 0.00138 0.00039 0.00051 0.00086 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00031 -0.00028 -0.00004 -0.00007 0.00643 86 4YY 0.00033 -0.00033 -0.00001 0.00002 0.00648 87 4ZZ 0.00016 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0.07757 0.14613 0.19555 0.20011 7 3PX 0.00026 -0.00234 -0.00282 0.00032 0.01040 8 3PY 0.00063 -0.00485 -0.00477 0.00336 0.02196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00645 0.00004 0.00012 0.00025 0.00018 11 4YY -0.00649 0.00266 0.00262 -0.00095 -0.00532 12 4ZZ -0.00643 -0.00112 -0.00120 0.00016 0.00282 13 4XY -0.00005 0.00241 0.00247 -0.00062 -0.00578 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 -0.01252 -0.08978 -0.10762 -0.03941 0.05811 17 2S -0.00079 0.16971 0.20522 0.07603 -0.11452 18 2PX -0.00009 0.02510 0.02627 0.00747 0.01297 19 2PY -0.00010 -0.02336 0.01789 0.09662 0.10161 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00322 0.13035 0.16714 0.06822 -0.11226 22 3PX 0.00088 0.00273 0.00165 -0.00112 0.00703 23 3PY 0.00133 -0.00505 0.00485 0.02455 0.02891 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00004 -0.00035 -0.00037 0.00000 0.00037 26 4YY -0.00011 0.00252 0.00041 -0.00140 0.00507 27 4ZZ 0.00004 -0.00195 -0.00151 -0.00009 -0.00150 28 4XY -0.00010 -0.00205 0.00194 0.00872 0.00950 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 0.00102 -0.11137 -0.04760 0.08474 0.07509 32 2S -0.00015 0.21006 0.09041 -0.16377 -0.14711 33 2PX -0.00006 -0.03022 -0.01116 0.01157 -0.00588 34 2PY -0.00007 -0.00830 0.06677 0.06372 -0.08013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00070 0.16208 0.07421 -0.14481 -0.14899 37 3PX 0.00042 -0.00331 -0.00035 -0.00187 -0.00550 38 3PY -0.00001 -0.00149 0.01653 0.01699 -0.01893 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 -0.00056 -0.00023 0.00025 -0.00009 41 4YY -0.00004 0.00327 0.00019 0.00303 0.00644 42 4ZZ -0.00009 -0.00242 -0.00067 -0.00002 -0.00157 43 4XY 0.00000 0.00077 -0.00600 -0.00543 0.00692 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 0.00102 -0.11137 0.04760 0.08474 -0.07509 47 2S -0.00015 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0.00703 68 3PY -0.00133 0.00505 0.00485 -0.02455 0.02891 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00035 0.00037 0.00000 -0.00037 71 4YY -0.00011 0.00252 -0.00041 -0.00140 -0.00507 72 4ZZ 0.00004 -0.00195 0.00151 -0.00009 0.00150 73 4XY -0.00010 -0.00205 -0.00194 0.00872 -0.00950 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 0.70199 -0.05238 0.09298 -0.11153 0.10131 77 2S 0.03530 0.09847 -0.17648 0.21421 -0.19797 78 2PX -0.00003 0.01389 -0.02002 0.00983 0.02657 79 2PY 0.00000 0.03007 -0.03618 0.00246 0.06104 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.01212 0.07757 -0.14613 0.19555 -0.20011 82 3PX -0.00026 0.00234 -0.00282 -0.00032 0.01040 83 3PY -0.00063 0.00485 -0.00477 -0.00336 0.02196 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00645 0.00004 -0.00012 0.00025 -0.00018 86 4YY -0.00649 0.00266 -0.00262 -0.00095 0.00532 87 4ZZ -0.00643 -0.00112 0.00120 0.00016 -0.00282 88 4XY 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-0.01803 -0.00666 116 117 118 116 2S 0.14806 117 20 H 1S -0.00666 0.21181 118 2S -0.01919 0.11010 0.14806 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67723 3 2PX 0.70544 4 2PY 0.70109 5 2PZ 0.71304 6 3S 0.63465 7 3PX 0.32936 8 3PY 0.30705 9 3PZ 0.35392 10 4XX -0.00149 11 4YY 0.00112 12 4ZZ 0.00481 13 4XY 0.00928 14 4XZ 0.01214 15 4YZ 0.00166 16 2 C 1S 1.99210 17 2S 0.68023 18 2PX 0.69625 19 2PY 0.68766 20 2PZ 0.71482 21 3S 0.59254 22 3PX 0.28786 23 3PY 0.24125 24 3PZ 0.32873 25 4XX -0.00285 26 4YY -0.00348 27 4ZZ 0.00498 28 4XY 0.00888 29 4XZ 0.01453 30 4YZ 0.00324 31 3 C 1S 1.99213 32 2S 0.68099 33 2PX 0.69398 34 2PY 0.69259 35 2PZ 0.71244 36 3S 0.59380 37 3PX 0.28673 38 3PY 0.23855 39 3PZ 0.32914 40 4XX -0.00313 41 4YY -0.00336 42 4ZZ 0.00485 43 4XY 0.00871 44 4XZ 0.01464 45 4YZ 0.00325 46 4 C 1S 1.99213 47 2S 0.68099 48 2PX 0.69398 49 2PY 0.69259 50 2PZ 0.71244 51 3S 0.59380 52 3PX 0.28673 53 3PY 0.23855 54 3PZ 0.32914 55 4XX -0.00313 56 4YY -0.00336 57 4ZZ 0.00485 58 4XY 0.00871 59 4XZ 0.01464 60 4YZ 0.00325 61 5 C 1S 1.99210 62 2S 0.68023 63 2PX 0.69625 64 2PY 0.68766 65 2PZ 0.71482 66 3S 0.59254 67 3PX 0.28786 68 3PY 0.24125 69 3PZ 0.32873 70 4XX -0.00285 71 4YY -0.00348 72 4ZZ 0.00498 73 4XY 0.00888 74 4XZ 0.01453 75 4YZ 0.00324 76 6 C 1S 1.99188 77 2S 0.67723 78 2PX 0.70544 79 2PY 0.70109 80 2PZ 0.71304 81 3S 0.63465 82 3PX 0.32936 83 3PY 0.30705 84 3PZ 0.35392 85 4XX -0.00149 86 4YY 0.00112 87 4ZZ 0.00481 88 4XY 0.00928 89 4XZ 0.01214 90 4YZ 0.00166 91 7 H 1S 0.52713 92 2S 0.33196 93 8 H 1S 0.52697 94 2S 0.33224 95 9 H 1S 0.52697 96 2S 0.33224 97 10 H 1S 0.53135 98 2S 0.33907 99 11 H 1S 0.53135 100 2S 0.33907 101 12 H 1S 0.53114 102 2S 0.34307 103 13 H 1S 0.53114 104 2S 0.34307 105 14 H 1S 0.53114 106 2S 0.34307 107 15 H 1S 0.53114 108 2S 0.34307 109 16 H 1S 0.53135 110 2S 0.33907 111 17 H 1S 0.53135 112 2S 0.33907 113 18 H 1S 0.52713 114 2S 0.33196 115 19 H 1S 0.52697 116 2S 0.33224 117 20 H 1S 0.52697 118 2S 0.33224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065590 0.370866 -0.042037 0.003559 -0.000118 0.000001 2 C 0.370866 4.953640 0.386235 -0.035458 0.003407 -0.000118 3 C -0.042037 0.386235 4.976693 0.383292 -0.035458 0.003559 4 C 0.003559 -0.035458 0.383292 4.976693 0.386235 -0.042037 5 C -0.000118 0.003407 -0.035458 0.386235 4.953640 0.370866 6 C 0.000001 -0.000118 0.003559 -0.042037 0.370866 5.065590 7 H 0.000000 0.000001 -0.000129 0.004073 -0.027172 0.371449 8 H 0.000000 0.000001 0.000031 -0.004503 -0.034776 0.377438 9 H 0.000000 0.000001 0.000031 -0.004503 -0.034776 0.377438 10 H 0.000001 0.000023 -0.003549 -0.040264 0.376500 -0.038628 11 H 0.000001 0.000023 -0.003549 -0.040264 0.376500 -0.038628 12 H 0.000034 -0.003543 -0.039444 0.372269 -0.040536 -0.002911 13 H 0.000034 -0.003543 -0.039444 0.372269 -0.040536 -0.002911 14 H -0.002911 -0.040536 0.372269 -0.039444 -0.003543 0.000034 15 H -0.002911 -0.040536 0.372269 -0.039444 -0.003543 0.000034 16 H -0.038628 0.376500 -0.040264 -0.003549 0.000023 0.000001 17 H -0.038628 0.376500 -0.040264 -0.003549 0.000023 0.000001 18 H 0.371449 -0.027172 0.004073 -0.000129 0.000001 0.000000 19 H 0.377438 -0.034776 -0.004503 0.000031 0.000001 0.000000 20 H 0.377438 -0.034776 -0.004503 0.000031 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000001 0.000001 0.000034 2 C 0.000001 0.000001 0.000001 0.000023 0.000023 -0.003543 3 C -0.000129 0.000031 0.000031 -0.003549 -0.003549 -0.039444 4 C 0.004073 -0.004503 -0.004503 -0.040264 -0.040264 0.372269 5 C -0.027172 -0.034776 -0.034776 0.376500 0.376500 -0.040536 6 C 0.371449 0.377438 0.377438 -0.038628 -0.038628 -0.002911 7 H 0.579146 -0.031396 -0.031396 -0.002707 -0.002707 -0.000034 8 H -0.031396 0.580081 -0.032939 0.005278 -0.004518 0.004901 9 H -0.031396 -0.032939 0.580081 -0.004518 0.005278 -0.000395 10 H -0.002707 0.005278 -0.004518 0.613343 -0.040238 0.005998 11 H -0.002707 -0.004518 0.005278 -0.040238 0.613343 -0.005509 12 H -0.000034 0.004901 -0.000395 0.005998 -0.005509 0.619138 13 H -0.000034 -0.000395 0.004901 -0.005509 0.005998 -0.040984 14 H 0.000002 0.000006 0.000003 0.005132 -0.000455 0.005957 15 H 0.000002 0.000003 0.000006 -0.000455 0.005132 -0.005419 16 H 0.000000 -0.000001 0.000000 0.000006 0.000005 0.005132 17 H 0.000000 0.000000 -0.000001 0.000005 0.000006 -0.000455 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 19 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000003 20 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000006 13 14 15 16 17 18 1 C 0.000034 -0.002911 -0.002911 -0.038628 -0.038628 0.371449 2 C -0.003543 -0.040536 -0.040536 0.376500 0.376500 -0.027172 3 C -0.039444 0.372269 0.372269 -0.040264 -0.040264 0.004073 4 C 0.372269 -0.039444 -0.039444 -0.003549 -0.003549 -0.000129 5 C -0.040536 -0.003543 -0.003543 0.000023 0.000023 0.000001 6 C -0.002911 0.000034 0.000034 0.000001 0.000001 0.000000 7 H -0.000034 0.000002 0.000002 0.000000 0.000000 0.000000 8 H -0.000395 0.000006 0.000003 -0.000001 0.000000 0.000000 9 H 0.004901 0.000003 0.000006 0.000000 -0.000001 0.000000 10 H -0.005509 0.005132 -0.000455 0.000006 0.000005 0.000000 11 H 0.005998 -0.000455 0.005132 0.000005 0.000006 0.000000 12 H -0.040984 0.005957 -0.005419 0.005132 -0.000455 0.000002 13 H 0.619138 -0.005419 0.005957 -0.000455 0.005132 0.000002 14 H -0.005419 0.619138 -0.040984 0.005998 -0.005509 -0.000034 15 H 0.005957 -0.040984 0.619138 -0.005509 0.005998 -0.000034 16 H -0.000455 0.005998 -0.005509 0.613343 -0.040238 -0.002707 17 H 0.005132 -0.005509 0.005998 -0.040238 0.613343 -0.002707 18 H 0.000002 -0.000034 -0.000034 -0.002707 -0.002707 0.579146 19 H 0.000006 -0.000395 0.004901 -0.004518 0.005278 -0.031396 20 H 0.000003 0.004901 -0.000395 0.005278 -0.004518 -0.031396 19 20 1 C 0.377438 0.377438 2 C -0.034776 -0.034776 3 C -0.004503 -0.004503 4 C 0.000031 0.000031 5 C 0.000001 0.000001 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 -0.000001 11 H -0.000001 0.000000 12 H 0.000003 0.000006 13 H 0.000006 0.000003 14 H -0.000395 0.004901 15 H 0.004901 -0.000395 16 H -0.004518 0.005278 17 H 0.005278 -0.004518 18 H -0.031396 -0.031396 19 H 0.580081 -0.032939 20 H -0.032939 0.580081 Mulliken charges: 1 1 C -0.441177 2 C -0.246741 3 C -0.245307 4 C -0.245307 5 C -0.246741 6 C -0.441177 7 H 0.140901 8 H 0.140790 9 H 0.140790 10 H 0.129582 11 H 0.129582 12 H 0.125790 13 H 0.125790 14 H 0.125790 15 H 0.125790 16 H 0.129582 17 H 0.129582 18 H 0.140901 19 H 0.140790 20 H 0.140790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018696 2 C 0.012423 3 C 0.006273 4 C 0.006273 5 C 0.012423 6 C -0.018696 Electronic spatial extent (au): = 1144.7627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7653 YY= -42.3462 ZZ= -40.7705 XY= -0.3946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1379 YY= -0.7189 ZZ= 0.8568 XY= -0.3946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.9388 YYYY= -1377.5148 ZZZZ= -83.9393 XXXY= -40.5118 XXXZ= 0.0000 YYYX= -55.4211 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -251.4650 XXZZ= -34.6324 YYZZ= -239.9224 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.2957 N-N= 2.431589539287D+02 E-N=-1.033240100731D+03 KE= 2.346249313862D+02 Symmetry AG KE= 1.129217533665D+02 Symmetry BG KE= 5.970648437495D+00 Symmetry AU KE= 5.789457250411D+00 Symmetry BU KE= 1.099430723318D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (BU)--O -10.175879 15.885560 2 (AG)--O -10.175877 15.884629 3 (AG)--O -10.173677 15.882710 4 (BU)--O -10.173466 15.888264 5 (BU)--O -10.169875 15.882858 6 (AG)--O -10.169874 15.882633 7 (AG)--O -0.798924 1.306850 8 (BU)--O -0.761300 1.334158 9 (AG)--O -0.703000 1.367101 10 (BU)--O -0.633580 1.394471 11 (AG)--O -0.577643 1.344612 12 (BU)--O -0.570150 1.153529 13 (AU)--O -0.473206 0.830754 14 (BG)--O -0.440347 0.896016 15 (AG)--O -0.428999 1.026978 16 (BU)--O -0.415492 1.027287 17 (AU)--O -0.394756 0.986409 18 (BU)--O -0.375663 1.233864 19 (AG)--O -0.373586 1.117068 20 (BG)--O -0.350902 1.064840 21 (BU)--O -0.336749 1.171546 22 (AU)--O -0.323742 1.077566 23 (AG)--O -0.320223 1.198245 24 (BG)--O -0.316643 1.024468 25 (AG)--O -0.304264 1.450050 26 (AG)--V 0.092766 0.854036 27 (BU)--V 0.104582 0.943921 28 (AU)--V 0.123076 0.837603 29 (BU)--V 0.132366 0.896878 30 (AG)--V 0.136964 1.068390 31 (BG)--V 0.162860 0.912256 32 (AG)--V 0.168615 0.932132 33 (BU)--V 0.169411 1.177645 34 (BU)--V 0.186354 1.169988 35 (AU)--V 0.191803 0.904364 36 (AG)--V 0.194332 1.084319 37 (BG)--V 0.200044 0.966232 38 (AU)--V 0.205677 0.979756 39 (BG)--V 0.206726 0.948797 40 (BU)--V 0.229556 1.384654 41 (AG)--V 0.243328 1.176925 42 (BU)--V 0.265320 1.659073 43 (AG)--V 0.281577 1.548551 44 (BU)--V 0.293575 1.658959 45 (AG)--V 0.494094 1.726604 46 (BU)--V 0.497794 1.648294 47 (AG)--V 0.511947 1.804752 48 (BG)--V 0.551186 1.582377 49 (AU)--V 0.560462 1.607723 50 (AU)--V 0.577184 1.662788 51 (BU)--V 0.586331 2.004929 52 (AG)--V 0.605947 2.203260 53 (BU)--V 0.629261 2.492053 54 (BG)--V 0.653004 1.915771 55 (AG)--V 0.690325 2.700941 56 (BU)--V 0.692971 2.566735 57 (AG)--V 0.726612 2.320669 58 (AU)--V 0.769613 2.419632 59 (BU)--V 0.795144 2.485528 60 (BU)--V 0.820258 2.313841 61 (BG)--V 0.820942 2.833088 62 (AU)--V 0.849177 2.585699 63 (AG)--V 0.882524 2.643783 64 (BG)--V 0.886520 2.579419 65 (BU)--V 0.905465 2.494429 66 (AG)--V 0.906060 2.602483 67 (AU)--V 0.926054 2.534109 68 (BG)--V 0.936723 2.461922 69 (BU)--V 0.941854 2.770711 70 (BU)--V 0.953864 2.487477 71 (AU)--V 0.955703 2.227640 72 (AG)--V 0.963695 2.544702 73 (AG)--V 0.969751 2.694550 74 (BU)--V 0.991994 2.727017 75 (AG)--V 1.006479 1.998119 76 (AG)--V 1.018817 2.262802 77 (BG)--V 1.150217 2.202136 78 (BU)--V 1.296466 2.369690 79 (AG)--V 1.406675 2.338377 80 (AU)--V 1.406760 2.536877 81 (BU)--V 1.456930 2.592353 82 (BU)--V 1.460207 2.417300 83 (AG)--V 1.525067 2.694558 84 (AG)--V 1.551587 2.514183 85 (BU)--V 1.640812 2.837316 86 (BG)--V 1.758688 2.861995 87 (AG)--V 1.826027 3.092734 88 (BU)--V 1.872994 2.913871 89 (AU)--V 1.875931 3.017524 90 (AG)--V 1.900622 3.362980 91 (AG)--V 1.938538 3.273000 92 (BG)--V 1.947747 3.133508 93 (BU)--V 1.954438 3.357303 94 (BU)--V 2.003348 3.363656 95 (AU)--V 2.021223 3.242335 96 (AG)--V 2.031443 3.405247 97 (BU)--V 2.072003 3.376427 98 (BG)--V 2.105898 3.352531 99 (AG)--V 2.228696 3.597891 100 (BG)--V 2.233382 3.564300 101 (AU)--V 2.255759 3.621234 102 (BU)--V 2.326400 3.684619 103 (AU)--V 2.335704 3.676266 104 (BG)--V 2.339236 3.679600 105 (AU)--V 2.426148 3.773848 106 (BG)--V 2.428810 3.777202 107 (AG)--V 2.451258 3.826624 108 (AG)--V 2.567010 4.146693 109 (BU)--V 2.606854 4.200113 110 (BU)--V 2.633466 4.219502 111 (AG)--V 2.776799 4.327430 112 (BU)--V 2.822956 4.356940 113 (AG)--V 4.117040 10.176974 114 (BU)--V 4.188366 10.246610 115 (AG)--V 4.285389 10.312693 116 (BU)--V 4.366331 10.340465 117 (AG)--V 4.447800 10.343036 118 (BU)--V 4.561763 10.453700 Total kinetic energy from orbitals= 2.346249313862D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113990/Gau-8737.EIn" output file "/scratch/webmo-13362/113990/Gau-8737.EOu" message file "/scratch/webmo-13362/113990/Gau-8737.EMs" fchk file "/scratch/webmo-13362/113990/Gau-8737.EFC" mat. el file "/scratch/webmo-13362/113990/Gau-8737.EUF" Writing Wrt12E file "/scratch/webmo-13362/113990/Gau-8737.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7021 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H14 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16985 2 C 1 s Val( 2s) 1.10621 -0.17617 3 C 1 s Ryd( 3s) 0.00028 1.28027 4 C 1 s Ryd( 4s) 0.00003 4.25502 5 C 1 px Val( 2p) 1.18993 -0.06193 6 C 1 px Ryd( 3p) 0.00119 0.64213 7 C 1 py Val( 2p) 1.13335 -0.05254 8 C 1 py Ryd( 3p) 0.00136 0.63441 9 C 1 pz Val( 2p) 1.23605 -0.07073 10 C 1 pz Ryd( 3p) 0.00103 0.65660 11 C 1 dxy Ryd( 3d) 0.00111 2.21698 12 C 1 dxz Ryd( 3d) 0.00161 2.18659 13 C 1 dyz Ryd( 3d) 0.00009 1.82232 14 C 1 dx2y2 Ryd( 3d) 0.00048 1.92708 15 C 1 dz2 Ryd( 3d) 0.00092 2.08827 16 C 2 s Cor( 1s) 2.00000 -10.17585 17 C 2 s Val( 2s) 1.04026 -0.15251 18 C 2 s Ryd( 3s) 0.00074 1.39174 19 C 2 s Ryd( 4s) 0.00004 4.33381 20 C 2 px Val( 2p) 1.14059 -0.05155 21 C 2 px Ryd( 3p) 0.00099 0.65384 22 C 2 py Val( 2p) 1.02918 -0.03169 23 C 2 py Ryd( 3p) 0.00148 0.68921 24 C 2 pz Val( 2p) 1.23370 -0.06828 25 C 2 pz Ryd( 3p) 0.00270 0.81257 26 C 2 dxy Ryd( 3d) 0.00076 2.27798 27 C 2 dxz Ryd( 3d) 0.00178 2.20541 28 C 2 dyz Ryd( 3d) 0.00020 1.88041 29 C 2 dx2y2 Ryd( 3d) 0.00058 2.00589 30 C 2 dz2 Ryd( 3d) 0.00077 2.11460 31 C 3 s Cor( 1s) 2.00000 -10.17355 32 C 3 s Val( 2s) 1.03627 -0.14735 33 C 3 s Ryd( 3s) 0.00087 1.42084 34 C 3 s Ryd( 4s) 0.00004 4.32620 35 C 3 px Val( 2p) 1.14131 -0.05076 36 C 3 px Ryd( 3p) 0.00126 0.68535 37 C 3 py Val( 2p) 1.03183 -0.03080 38 C 3 py Ryd( 3p) 0.00215 0.75680 39 C 3 pz Val( 2p) 1.23289 -0.06908 40 C 3 pz Ryd( 3p) 0.00285 0.85645 41 C 3 dxy Ryd( 3d) 0.00077 2.28746 42 C 3 dxz Ryd( 3d) 0.00180 2.20488 43 C 3 dyz Ryd( 3d) 0.00020 1.89094 44 C 3 dx2y2 Ryd( 3d) 0.00059 2.01632 45 C 3 dz2 Ryd( 3d) 0.00074 2.12672 46 C 4 s Cor( 1s) 2.00000 -10.17355 47 C 4 s Val( 2s) 1.03627 -0.14735 48 C 4 s Ryd( 3s) 0.00087 1.42084 49 C 4 s Ryd( 4s) 0.00004 4.32620 50 C 4 px Val( 2p) 1.14131 -0.05076 51 C 4 px Ryd( 3p) 0.00126 0.68535 52 C 4 py Val( 2p) 1.03183 -0.03080 53 C 4 py Ryd( 3p) 0.00215 0.75680 54 C 4 pz Val( 2p) 1.23289 -0.06908 55 C 4 pz Ryd( 3p) 0.00285 0.85645 56 C 4 dxy Ryd( 3d) 0.00077 2.28746 57 C 4 dxz Ryd( 3d) 0.00180 2.20488 58 C 4 dyz Ryd( 3d) 0.00020 1.89094 59 C 4 dx2y2 Ryd( 3d) 0.00059 2.01632 60 C 4 dz2 Ryd( 3d) 0.00074 2.12672 61 C 5 s Cor( 1s) 2.00000 -10.17585 62 C 5 s Val( 2s) 1.04026 -0.15251 63 C 5 s Ryd( 3s) 0.00074 1.39174 64 C 5 s Ryd( 4s) 0.00004 4.33381 65 C 5 px Val( 2p) 1.14059 -0.05155 66 C 5 px Ryd( 3p) 0.00099 0.65384 67 C 5 py Val( 2p) 1.02918 -0.03169 68 C 5 py Ryd( 3p) 0.00148 0.68921 69 C 5 pz Val( 2p) 1.23370 -0.06828 70 C 5 pz Ryd( 3p) 0.00270 0.81257 71 C 5 dxy Ryd( 3d) 0.00076 2.27798 72 C 5 dxz Ryd( 3d) 0.00178 2.20541 73 C 5 dyz Ryd( 3d) 0.00020 1.88041 74 C 5 dx2y2 Ryd( 3d) 0.00058 2.00589 75 C 5 dz2 Ryd( 3d) 0.00077 2.11460 76 C 6 s Cor( 1s) 2.00000 -10.16985 77 C 6 s Val( 2s) 1.10621 -0.17617 78 C 6 s Ryd( 3s) 0.00028 1.28027 79 C 6 s Ryd( 4s) 0.00003 4.25502 80 C 6 px Val( 2p) 1.18993 -0.06193 81 C 6 px Ryd( 3p) 0.00119 0.64213 82 C 6 py Val( 2p) 1.13335 -0.05254 83 C 6 py Ryd( 3p) 0.00136 0.63441 84 C 6 pz Val( 2p) 1.23605 -0.07073 85 C 6 pz Ryd( 3p) 0.00103 0.65660 86 C 6 dxy Ryd( 3d) 0.00111 2.21698 87 C 6 dxz Ryd( 3d) 0.00161 2.18659 88 C 6 dyz Ryd( 3d) 0.00009 1.82232 89 C 6 dx2y2 Ryd( 3d) 0.00048 1.92708 90 C 6 dz2 Ryd( 3d) 0.00092 2.08827 91 H 7 s Val( 1s) 0.76717 0.10851 92 H 7 s Ryd( 2s) 0.00080 0.66193 93 H 8 s Val( 1s) 0.77473 0.10384 94 H 8 s Ryd( 2s) 0.00106 0.67527 95 H 9 s Val( 1s) 0.77473 0.10384 96 H 9 s Ryd( 2s) 0.00106 0.67527 97 H 10 s Val( 1s) 0.77221 0.10701 98 H 10 s Ryd( 2s) 0.00163 0.68224 99 H 11 s Val( 1s) 0.77221 0.10701 100 H 11 s Ryd( 2s) 0.00163 0.68224 101 H 12 s Val( 1s) 0.77413 0.10432 102 H 12 s Ryd( 2s) 0.00176 0.69278 103 H 13 s Val( 1s) 0.77413 0.10432 104 H 13 s Ryd( 2s) 0.00176 0.69278 105 H 14 s Val( 1s) 0.77413 0.10432 106 H 14 s Ryd( 2s) 0.00176 0.69278 107 H 15 s Val( 1s) 0.77413 0.10432 108 H 15 s Ryd( 2s) 0.00176 0.69278 109 H 16 s Val( 1s) 0.77221 0.10701 110 H 16 s Ryd( 2s) 0.00163 0.68224 111 H 17 s Val( 1s) 0.77221 0.10701 112 H 17 s Ryd( 2s) 0.00163 0.68224 113 H 18 s Val( 1s) 0.76717 0.10851 114 H 18 s Ryd( 2s) 0.00080 0.66193 115 H 19 s Val( 1s) 0.77473 0.10384 116 H 19 s Ryd( 2s) 0.00106 0.67527 117 H 20 s Val( 1s) 0.77473 0.10384 118 H 20 s Ryd( 2s) 0.00106 0.67527 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67364 2.00000 4.66554 0.00810 6.67364 C 2 -0.45380 2.00000 4.44375 0.01005 6.45380 C 3 -0.45358 2.00000 4.44230 0.01127 6.45358 C 4 -0.45358 2.00000 4.44230 0.01127 6.45358 C 5 -0.45380 2.00000 4.44375 0.01005 6.45380 C 6 -0.67364 2.00000 4.66554 0.00810 6.67364 H 7 0.23204 0.00000 0.76717 0.00080 0.76796 H 8 0.22421 0.00000 0.77473 0.00106 0.77579 H 9 0.22421 0.00000 0.77473 0.00106 0.77579 H 10 0.22617 0.00000 0.77221 0.00163 0.77383 H 11 0.22617 0.00000 0.77221 0.00163 0.77383 H 12 0.22411 0.00000 0.77413 0.00176 0.77589 H 13 0.22411 0.00000 0.77413 0.00176 0.77589 H 14 0.22411 0.00000 0.77413 0.00176 0.77589 H 15 0.22411 0.00000 0.77413 0.00176 0.77589 H 16 0.22617 0.00000 0.77221 0.00163 0.77383 H 17 0.22617 0.00000 0.77221 0.00163 0.77383 H 18 0.23204 0.00000 0.76717 0.00080 0.76796 H 19 0.22421 0.00000 0.77473 0.00106 0.77579 H 20 0.22421 0.00000 0.77473 0.00106 0.77579 ==================================================================== * Total * 0.00000 11.99998 37.92178 0.07823 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.92178 ( 99.7942% of 38) Natural Minimal Basis 49.92177 ( 99.8435% of 50) Natural Rydberg Basis 0.07823 ( 0.1565% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.40)3p( 0.01) C 6 [core]2s( 1.11)2p( 3.56) H 7 1s( 0.77) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.77) H 11 1s( 0.77) H 12 1s( 0.77) H 13 1s( 0.77) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.77) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.73521 0.26479 6 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.73523 ( 99.303% of 38) ================== ============================= Total Lewis 49.73521 ( 99.470% of 50) ----------------------------------------------------- Valence non-Lewis 0.21161 ( 0.423% of 50) Rydberg non-Lewis 0.05318 ( 0.106% of 50) ================== ============================= Total non-Lewis 0.26479 ( 0.530% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99069) BD ( 1) C 1- C 2 ( 49.72%) 0.7051* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0101 -0.0029 -0.4660 -0.0121 -0.7025 0.0004 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0077 -0.0112 ( 50.28%) 0.7091* C 2 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 0.4739 -0.0066 0.7086 0.0139 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0065 -0.0112 8. (1.99063) BD ( 1) C 1- H 18 ( 61.61%) 0.7849* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 -0.5067 0.0124 0.7094 0.0021 0.0000 0.0000 -0.0242 0.0000 0.0000 -0.0079 -0.0148 ( 38.39%) 0.6196* H 18 s(100.00%) 1.0000 0.0004 9. (1.99122) BD ( 1) C 1- H 19 ( 61.34%) 0.7832* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 0.5123 0.0027 0.0313 0.0142 0.7067 -0.0044 0.0010 0.0245 0.0010 0.0086 0.0143 ( 38.66%) 0.6218* H 19 s(100.00%) 1.0000 0.0013 10. (1.99122) BD ( 1) C 1- H 20 ( 61.34%) 0.7832* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 0.5123 0.0027 0.0313 0.0142 -0.7067 0.0044 0.0010 -0.0245 -0.0010 0.0086 0.0143 ( 38.66%) 0.6218* H 20 s(100.00%) 1.0000 0.0013 11. (1.98526) BD ( 1) C 2- C 3 ( 49.84%) 0.7060* C 2 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0016 0.4751 0.0016 -0.7051 -0.0036 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0112 ( 50.16%) 0.7083* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 0.5262 -0.0107 -0.0018 -0.4743 0.0005 0.7053 0.0042 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0109 12. (1.98168) BD ( 1) C 2- H 16 ( 61.48%) 0.7841* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.5236 -0.0048 0.0008 0.0051 0.7065 -0.0131 0.0001 -0.0249 -0.0001 0.0088 0.0141 ( 38.52%) 0.6206* H 16 s(100.00%) 1.0000 0.0027 13. (1.98168) BD ( 1) C 2- H 17 ( 61.48%) 0.7841* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 -0.5236 -0.0048 0.0008 0.0051 -0.7065 0.0131 0.0001 0.0249 0.0001 0.0088 0.0141 ( 38.52%) 0.6206* H 17 s(100.00%) 1.0000 0.0027 14. (1.98446) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 27.74%)p 2.60( 72.21%)d 0.00( 0.05%) 0.0000 0.5266 -0.0113 -0.0017 -0.4693 -0.0005 -0.7084 -0.0031 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0070 -0.0110 ( 50.00%) 0.7071* C 4 s( 27.74%)p 2.60( 72.21%)d 0.00( 0.05%) 0.0000 0.5266 -0.0113 -0.0017 0.4693 0.0005 0.7084 0.0031 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0070 -0.0110 15. (1.98150) BD ( 1) C 3- H 14 ( 61.41%) 0.7837* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4721 0.0093 0.0016 0.5260 0.0059 0.0020 0.0004 -0.7066 0.0115 0.0001 -0.0251 -0.0001 0.0088 0.0139 ( 38.59%) 0.6212* H 14 s(100.00%) 1.0000 0.0031 16. (1.98150) BD ( 1) C 3- H 15 ( 61.41%) 0.7837* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4721 0.0093 0.0016 0.5260 0.0059 0.0020 0.0004 0.7066 -0.0115 0.0001 0.0251 0.0001 0.0088 0.0139 ( 38.59%) 0.6212* H 15 s(100.00%) 1.0000 0.0031 17. (1.98526) BD ( 1) C 4- C 5 ( 50.16%) 0.7083* C 4 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 0.5262 -0.0107 -0.0018 0.4743 -0.0005 -0.7053 -0.0042 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0109 ( 49.84%) 0.7060* C 5 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0016 -0.4751 -0.0016 0.7051 0.0036 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0112 18. (1.98150) BD ( 1) C 4- H 12 ( 61.41%) 0.7837* C 4 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4721 0.0093 0.0016 -0.5260 -0.0059 -0.0020 -0.0004 0.7066 -0.0115 0.0001 -0.0251 -0.0001 0.0088 0.0139 ( 38.59%) 0.6212* H 12 s(100.00%) 1.0000 0.0031 19. (1.98150) BD ( 1) C 4- H 13 ( 61.41%) 0.7837* C 4 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 0.4721 0.0093 0.0016 -0.5260 -0.0059 -0.0020 -0.0004 -0.7066 0.0115 0.0001 0.0251 0.0001 0.0088 0.0139 ( 38.59%) 0.6212* H 13 s(100.00%) 1.0000 0.0031 20. (1.99069) BD ( 1) C 5- C 6 ( 50.28%) 0.7091* C 5 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 -0.4739 0.0066 -0.7086 -0.0139 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0065 -0.0112 ( 49.72%) 0.7051* C 6 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0101 -0.0029 0.4660 0.0121 0.7025 -0.0004 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0077 -0.0112 21. (1.98168) BD ( 1) C 5- H 10 ( 61.48%) 0.7841* C 5 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.5236 0.0048 -0.0008 -0.0051 -0.7065 0.0131 0.0001 -0.0249 -0.0001 0.0088 0.0141 ( 38.52%) 0.6206* H 10 s(100.00%) 1.0000 0.0027 22. (1.98168) BD ( 1) C 5- H 11 ( 61.48%) 0.7841* C 5 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 0.4747 0.0096 0.0013 0.5236 0.0048 -0.0008 -0.0051 0.7065 -0.0131 0.0001 0.0249 0.0001 0.0088 0.0141 ( 38.52%) 0.6206* H 11 s(100.00%) 1.0000 0.0027 23. (1.99063) BD ( 1) C 6- H 7 ( 61.61%) 0.7849* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0009 0.0009 0.5067 -0.0124 -0.7094 -0.0021 0.0000 0.0000 -0.0242 0.0000 0.0000 -0.0079 -0.0148 ( 38.39%) 0.6196* H 7 s(100.00%) 1.0000 0.0004 24. (1.99122) BD ( 1) C 6- H 8 ( 61.34%) 0.7832* C 6 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 -0.5123 -0.0027 -0.0313 -0.0142 0.7067 -0.0044 0.0010 -0.0245 -0.0010 0.0086 0.0143 ( 38.66%) 0.6218* H 8 s(100.00%) 1.0000 0.0013 25. (1.99122) BD ( 1) C 6- H 9 ( 61.34%) 0.7832* C 6 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4859 0.0038 0.0009 -0.5123 -0.0027 -0.0313 -0.0142 -0.7067 0.0044 0.0010 0.0245 0.0010 0.0086 0.0143 ( 38.66%) 0.6218* H 9 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00608) BD*( 1) C 1- C 2 ( 50.28%) 0.7091* C 1 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 0.5371 -0.0101 -0.0029 -0.4660 -0.0121 -0.7025 0.0004 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0077 -0.0112 ( 49.72%) -0.7051* C 2 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 0.5220 -0.0139 -0.0013 0.4739 -0.0066 0.7086 0.0139 0.0000 0.0000 0.0180 0.0000 0.0000 -0.0065 -0.0112 27. (0.00495) BD*( 1) C 1- H 18 ( 38.39%) 0.6196* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 0.5067 -0.0124 -0.7094 -0.0021 0.0000 0.0000 0.0242 0.0000 0.0000 0.0079 0.0148 ( 61.61%) -0.7849* H 18 s(100.00%) -1.0000 -0.0004 28. (0.00799) BD*( 1) C 1- H 19 ( 38.66%) 0.6218* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 -0.5123 -0.0027 -0.0313 -0.0142 -0.7067 0.0044 -0.0010 -0.0245 -0.0010 -0.0086 -0.0143 ( 61.34%) -0.7832* H 19 s(100.00%) -1.0000 -0.0013 29. (0.00799) BD*( 1) C 1- H 20 ( 38.66%) 0.6218* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 -0.5123 -0.0027 -0.0313 -0.0142 0.7067 -0.0044 -0.0010 0.0245 0.0010 -0.0086 -0.0143 ( 61.34%) -0.7832* H 20 s(100.00%) -1.0000 -0.0013 30. (0.01295) BD*( 1) C 2- C 3 ( 50.16%) 0.7083* C 2 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 0.5259 -0.0084 -0.0016 0.4751 0.0016 -0.7051 -0.0036 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0112 ( 49.84%) -0.7060* C 3 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 0.5262 -0.0107 -0.0018 -0.4743 0.0005 0.7053 0.0042 0.0000 0.0000 -0.0179 0.0000 0.0000 -0.0067 -0.0109 31. (0.01453) BD*( 1) C 2- H 16 ( 38.52%) 0.6206* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.5236 0.0048 -0.0008 -0.0051 -0.7065 0.0131 -0.0001 0.0249 0.0001 -0.0088 -0.0141 ( 61.48%) -0.7841* H 16 s(100.00%) -1.0000 -0.0027 32. (0.01453) BD*( 1) C 2- H 17 ( 38.52%) 0.6206* C 2 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 0.5236 0.0048 -0.0008 -0.0051 0.7065 -0.0131 -0.0001 -0.0249 -0.0001 -0.0088 -0.0141 ( 61.48%) -0.7841* H 17 s(100.00%) -1.0000 -0.0027 33. (0.01143) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 27.74%)p 2.60( 72.21%)d 0.00( 0.05%) 0.0000 0.5266 -0.0113 -0.0017 -0.4693 -0.0005 -0.7084 -0.0031 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0070 -0.0110 ( 50.00%) -0.7071* C 4 s( 27.74%)p 2.60( 72.21%)d 0.00( 0.05%) 0.0000 0.5266 -0.0113 -0.0017 0.4693 0.0005 0.7084 0.0031 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0070 -0.0110 34. (0.01553) BD*( 1) C 3- H 14 ( 38.59%) 0.6212* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0093 -0.0016 -0.5260 -0.0059 -0.0020 -0.0004 0.7066 -0.0115 -0.0001 0.0251 0.0001 -0.0088 -0.0139 ( 61.41%) -0.7837* H 14 s(100.00%) -1.0000 -0.0031 35. (0.01553) BD*( 1) C 3- H 15 ( 38.59%) 0.6212* C 3 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0093 -0.0016 -0.5260 -0.0059 -0.0020 -0.0004 -0.7066 0.0115 -0.0001 -0.0251 -0.0001 -0.0088 -0.0139 ( 61.41%) -0.7837* H 15 s(100.00%) -1.0000 -0.0031 36. (0.01295) BD*( 1) C 4- C 5 ( 49.84%) 0.7060* C 4 s( 27.70%)p 2.61( 72.25%)d 0.00( 0.05%) 0.0000 -0.5262 0.0107 0.0018 -0.4743 0.0005 0.7053 0.0042 0.0000 0.0000 0.0179 0.0000 0.0000 0.0067 0.0109 ( 50.16%) -0.7083* C 5 s( 27.67%)p 2.61( 72.29%)d 0.00( 0.05%) 0.0000 -0.5259 0.0084 0.0016 0.4751 0.0016 -0.7051 -0.0036 0.0000 0.0000 0.0179 0.0000 0.0000 0.0067 0.0112 37. (0.01553) BD*( 1) C 4- H 12 ( 38.59%) 0.6212* C 4 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0093 -0.0016 0.5260 0.0059 0.0020 0.0004 -0.7066 0.0115 -0.0001 0.0251 0.0001 -0.0088 -0.0139 ( 61.41%) -0.7837* H 12 s(100.00%) -1.0000 -0.0031 38. (0.01553) BD*( 1) C 4- H 13 ( 38.59%) 0.6212* C 4 s( 22.30%)p 3.48( 77.61%)d 0.00( 0.09%) 0.0000 -0.4721 -0.0093 -0.0016 0.5260 0.0059 0.0020 0.0004 0.7066 -0.0115 -0.0001 -0.0251 -0.0001 -0.0088 -0.0139 ( 61.41%) -0.7837* H 13 s(100.00%) -1.0000 -0.0031 39. (0.00608) BD*( 1) C 5- C 6 ( 49.72%) 0.7051* C 5 s( 27.27%)p 2.67( 72.68%)d 0.00( 0.05%) 0.0000 -0.5220 0.0139 0.0013 0.4739 -0.0066 0.7086 0.0139 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0065 0.0112 ( 50.28%) -0.7091* C 6 s( 28.86%)p 2.46( 71.09%)d 0.00( 0.05%) 0.0000 -0.5371 0.0101 0.0029 -0.4660 -0.0121 -0.7025 0.0004 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0077 0.0112 40. (0.01453) BD*( 1) C 5- H 10 ( 38.52%) 0.6206* C 5 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.5236 -0.0048 0.0008 0.0051 0.7065 -0.0131 -0.0001 0.0249 0.0001 -0.0088 -0.0141 ( 61.48%) -0.7841* H 10 s(100.00%) -1.0000 -0.0027 41. (0.01453) BD*( 1) C 5- H 11 ( 38.52%) 0.6206* C 5 s( 22.55%)p 3.43( 77.36%)d 0.00( 0.09%) 0.0000 -0.4747 -0.0096 -0.0013 -0.5236 -0.0048 0.0008 0.0051 -0.7065 0.0131 -0.0001 -0.0249 -0.0001 -0.0088 -0.0141 ( 61.48%) -0.7841* H 11 s(100.00%) -1.0000 -0.0027 42. (0.00495) BD*( 1) C 6- H 7 ( 38.39%) 0.6196* C 6 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0009 -0.0009 -0.5067 0.0124 0.7094 0.0021 0.0000 0.0000 0.0242 0.0000 0.0000 0.0079 0.0148 ( 61.61%) -0.7849* H 7 s(100.00%) -1.0000 -0.0004 43. (0.00799) BD*( 1) C 6- H 8 ( 38.66%) 0.6218* C 6 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 0.5123 0.0027 0.0313 0.0142 -0.7067 0.0044 -0.0010 0.0245 0.0010 -0.0086 -0.0143 ( 61.34%) -0.7832* H 8 s(100.00%) -1.0000 -0.0013 44. (0.00799) BD*( 1) C 6- H 9 ( 38.66%) 0.6218* C 6 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4859 -0.0038 -0.0009 0.5123 0.0027 0.0313 0.0142 0.7067 -0.0044 -0.0010 -0.0245 -0.0010 -0.0086 -0.0143 ( 61.34%) -0.7832* H 9 s(100.00%) -1.0000 -0.0013 45. (0.00196) RY ( 1) C 1 s( 1.80%)p47.69( 85.88%)d 6.84( 12.32%) 0.0000 -0.0083 0.1334 -0.0124 -0.0166 -0.6457 0.0142 0.6644 0.0000 0.0000 0.1782 0.0000 0.0000 0.2886 0.0904 46. (0.00127) RY ( 2) C 1 s( 0.00%)p 1.00( 79.20%)d 0.26( 20.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.8897 0.0000 -0.3786 -0.2544 0.0000 0.0000 47. (0.00014) RY ( 3) C 1 s( 77.62%)p 0.10( 8.03%)d 0.18( 14.34%) 0.0000 0.0047 0.8164 -0.3313 0.0063 -0.1950 -0.0001 -0.2055 0.0000 0.0000 0.0593 0.0000 0.0000 -0.3474 -0.1387 48. (0.00008) RY ( 4) C 1 s( 11.73%)p 7.38( 86.61%)d 0.14( 1.66%) 49. (0.00001) RY ( 5) C 1 s( 0.00%)p 1.00( 5.97%)d15.74( 94.03%) 50. (0.00000) RY ( 6) C 1 s( 13.63%)p 0.76( 10.41%)d 5.57( 75.95%) 51. (0.00000) RY ( 7) C 1 s( 3.88%)p 1.02( 3.95%)d23.74( 92.16%) 52. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 14.95%)d 5.69( 85.05%) 53. (0.00000) RY ( 9) C 1 s( 68.17%)p 0.08( 5.19%)d 0.39( 26.64%) 54. (0.00000) RY (10) C 1 s( 23.17%)p 0.00( 0.10%)d 3.31( 76.72%) 55. (0.00279) RY ( 1) C 2 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.9327 0.0000 0.3594 0.0022 0.0000 0.0000 56. (0.00187) RY ( 2) C 2 s( 9.85%)p 8.00( 78.77%)d 1.16( 11.39%) 0.0000 -0.0021 0.3101 -0.0479 0.0117 0.5993 0.0000 0.6545 0.0000 0.0000 -0.1363 0.0000 0.0000 0.2967 0.0851 57. (0.00082) RY ( 3) C 2 s( 5.67%)p12.59( 71.44%)d 4.03( 22.88%) 0.0000 0.0103 0.2357 -0.0326 0.0121 0.4883 0.0054 -0.6898 0.0000 0.0000 0.2726 0.0000 0.0000 0.3735 0.1224 58. (0.00020) RY ( 4) C 2 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0094 0.0000 0.0184 0.9998 0.0000 0.0000 59. (0.00014) RY ( 5) C 2 s( 38.42%)p 0.15( 5.71%)d 1.45( 55.87%) 0.0000 0.0050 0.4396 -0.4370 -0.0114 0.2203 0.0041 -0.0918 0.0000 0.0000 0.0103 0.0000 0.0000 -0.6754 -0.3200 60. (0.00005) RY ( 6) C 2 s( 12.90%)p 1.54( 19.90%)d 5.21( 67.20%) 61. (0.00003) RY ( 7) C 2 s( 56.43%)p 0.32( 17.88%)d 0.46( 25.69%) 62. (0.00000) RY ( 8) C 2 s( 42.61%)p 0.14( 6.17%)d 1.20( 51.22%) 63. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 64. (0.00000) RY (10) C 2 s( 34.09%)p 0.01( 0.31%)d 1.92( 65.60%) 65. (0.00304) RY ( 1) C 3 s( 0.00%)p 1.00( 87.87%)d 0.14( 12.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9370 0.0000 -0.3483 -0.0026 0.0000 0.0000 66. (0.00226) RY ( 2) C 3 s( 1.61%)p57.68( 92.70%)d 3.54( 5.69%) 0.0000 0.0020 0.1259 -0.0144 -0.0032 -0.1493 -0.0009 -0.9511 0.0000 0.0000 -0.2280 0.0000 0.0000 0.0675 0.0200 67. (0.00177) RY ( 3) C 3 s( 19.77%)p 3.31( 65.36%)d 0.75( 14.87%) 0.0000 0.0047 0.4414 -0.0534 -0.0123 -0.7838 0.0006 0.1979 0.0000 0.0000 0.0530 0.0000 0.0000 0.3669 0.1060 68. (0.00020) RY ( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0035 0.0000 -0.0168 0.9999 0.0000 0.0000 69. (0.00017) RY ( 5) C 3 s( 36.02%)p 0.02( 0.75%)d 1.76( 63.23%) 0.0000 0.0030 0.4846 -0.3540 0.0109 -0.0828 0.0000 0.0228 0.0000 0.0000 0.0042 0.0000 0.0000 -0.7394 -0.2924 70. (0.00005) RY ( 6) C 3 s( 56.79%)p 0.55( 31.47%)d 0.21( 11.74%) 71. (0.00001) RY ( 7) C 3 s( 2.27%)p 2.37( 5.37%)d40.75( 92.36%) 72. (0.00001) RY ( 8) C 3 s( 52.25%)p 0.08( 4.31%)d 0.83( 43.44%) 73. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 74. (0.00000) RY (10) C 3 s( 31.25%)p 0.01( 0.23%)d 2.19( 68.52%) 75. (0.00304) RY ( 1) C 4 s( 0.00%)p 1.00( 87.87%)d 0.14( 12.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9370 0.0000 0.3483 0.0026 0.0000 0.0000 76. (0.00226) RY ( 2) C 4 s( 1.61%)p57.68( 92.70%)d 3.54( 5.69%) 0.0000 0.0020 0.1259 -0.0144 0.0032 0.1493 0.0009 0.9511 0.0000 0.0000 -0.2280 0.0000 0.0000 0.0675 0.0200 77. (0.00177) RY ( 3) C 4 s( 19.77%)p 3.31( 65.36%)d 0.75( 14.87%) 0.0000 0.0047 0.4414 -0.0534 0.0123 0.7838 -0.0006 -0.1979 0.0000 0.0000 0.0530 0.0000 0.0000 0.3669 0.1060 78. (0.00020) RY ( 4) C 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0035 0.0000 -0.0168 0.9999 0.0000 0.0000 79. (0.00017) RY ( 5) C 4 s( 36.02%)p 0.02( 0.75%)d 1.76( 63.23%) 0.0000 0.0030 0.4846 -0.3540 -0.0109 0.0828 0.0000 -0.0228 0.0000 0.0000 0.0042 0.0000 0.0000 -0.7394 -0.2924 80. (0.00005) RY ( 6) C 4 s( 56.79%)p 0.55( 31.47%)d 0.21( 11.74%) 81. (0.00001) RY ( 7) C 4 s( 2.27%)p 2.37( 5.37%)d40.75( 92.36%) 82. (0.00001) RY ( 8) C 4 s( 52.25%)p 0.08( 4.31%)d 0.83( 43.44%) 83. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 12.25%)d 7.16( 87.75%) 84. (0.00000) RY (10) C 4 s( 31.25%)p 0.01( 0.23%)d 2.19( 68.52%) 85. (0.00279) RY ( 1) C 5 s( 0.00%)p 1.00( 87.08%)d 0.15( 12.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.9327 0.0000 -0.3594 -0.0022 0.0000 0.0000 86. (0.00187) RY ( 2) C 5 s( 9.85%)p 8.00( 78.77%)d 1.16( 11.39%) 0.0000 -0.0021 0.3101 -0.0479 -0.0117 -0.5993 0.0000 -0.6545 0.0000 0.0000 -0.1363 0.0000 0.0000 0.2967 0.0851 87. (0.00082) RY ( 3) C 5 s( 5.67%)p12.59( 71.44%)d 4.03( 22.88%) 0.0000 0.0103 0.2357 -0.0326 -0.0121 -0.4883 -0.0054 0.6898 0.0000 0.0000 0.2726 0.0000 0.0000 0.3735 0.1224 88. (0.00020) RY ( 4) C 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0094 0.0000 0.0184 0.9998 0.0000 0.0000 89. (0.00014) RY ( 5) C 5 s( 38.42%)p 0.15( 5.71%)d 1.45( 55.87%) 0.0000 0.0050 0.4396 -0.4370 0.0114 -0.2203 -0.0041 0.0918 0.0000 0.0000 0.0103 0.0000 0.0000 -0.6754 -0.3200 90. (0.00005) RY ( 6) C 5 s( 12.90%)p 1.54( 19.90%)d 5.21( 67.20%) 91. (0.00003) RY ( 7) C 5 s( 56.43%)p 0.32( 17.88%)d 0.46( 25.69%) 92. (0.00000) RY ( 8) C 5 s( 42.61%)p 0.14( 6.17%)d 1.20( 51.22%) 93. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 13.03%)d 6.67( 86.97%) 94. (0.00000) RY (10) C 5 s( 34.09%)p 0.01( 0.31%)d 1.92( 65.60%) 95. (0.00196) RY ( 1) C 6 s( 1.80%)p47.69( 85.88%)d 6.84( 12.32%) 0.0000 -0.0083 0.1334 -0.0124 0.0166 0.6457 -0.0142 -0.6644 0.0000 0.0000 0.1782 0.0000 0.0000 0.2886 0.0904 96. (0.00127) RY ( 2) C 6 s( 0.00%)p 1.00( 79.20%)d 0.26( 20.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.8897 0.0000 0.3786 0.2544 0.0000 0.0000 97. (0.00014) RY ( 3) C 6 s( 77.62%)p 0.10( 8.03%)d 0.18( 14.34%) 0.0000 0.0047 0.8164 -0.3313 -0.0063 0.1950 0.0001 0.2055 0.0000 0.0000 0.0593 0.0000 0.0000 -0.3474 -0.1387 98. (0.00008) RY ( 4) C 6 s( 11.73%)p 7.38( 86.61%)d 0.14( 1.66%) 99. (0.00001) RY ( 5) C 6 s( 0.00%)p 1.00( 5.97%)d15.74( 94.03%) 100. (0.00000) RY ( 6) C 6 s( 13.63%)p 0.76( 10.41%)d 5.57( 75.95%) 101. (0.00000) RY ( 7) C 6 s( 3.88%)p 1.02( 3.95%)d23.74( 92.16%) 102. (0.00000) RY ( 8) C 6 s( 0.00%)p 1.00( 14.95%)d 5.69( 85.05%) 103. (0.00000) RY ( 9) C 6 s( 68.17%)p 0.08( 5.19%)d 0.39( 26.64%) 104. (0.00000) RY (10) C 6 s( 23.17%)p 0.00( 0.10%)d 3.31( 76.72%) 105. (0.00080) RY ( 1) H 7 s(100.00%) -0.0004 1.0000 106. (0.00106) RY ( 1) H 8 s(100.00%) -0.0013 1.0000 107. (0.00106) RY ( 1) H 9 s(100.00%) -0.0013 1.0000 108. (0.00163) RY ( 1) H 10 s(100.00%) -0.0027 1.0000 109. (0.00163) RY ( 1) H 11 s(100.00%) -0.0027 1.0000 110. (0.00176) RY ( 1) H 12 s(100.00%) -0.0031 1.0000 111. (0.00176) RY ( 1) H 13 s(100.00%) -0.0031 1.0000 112. (0.00176) RY ( 1) H 14 s(100.00%) -0.0031 1.0000 113. (0.00176) RY ( 1) H 15 s(100.00%) -0.0031 1.0000 114. (0.00163) RY ( 1) H 16 s(100.00%) -0.0027 1.0000 115. (0.00163) RY ( 1) H 17 s(100.00%) -0.0027 1.0000 116. (0.00080) RY ( 1) H 18 s(100.00%) -0.0004 1.0000 117. (0.00106) RY ( 1) H 19 s(100.00%) -0.0013 1.0000 118. (0.00106) RY ( 1) H 20 s(100.00%) -0.0013 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 4 1.90 0.91 0.037 7. BD ( 1) C 1- C 2 66. RY ( 2) C 3 0.87 1.39 0.031 8. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 2.85 0.86 0.044 8. BD ( 1) C 1- H 18 57. RY ( 3) C 2 0.56 1.50 0.026 9. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 17 2.45 0.91 0.042 9. BD ( 1) C 1- H 19 55. RY ( 1) C 2 0.57 1.54 0.026 10. BD ( 1) C 1- H 20 31. BD*( 1) C 2- H 16 2.45 0.91 0.042 10. BD ( 1) C 1- H 20 55. RY ( 1) C 2 0.57 1.54 0.026 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 18 1.37 0.96 0.032 11. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 0.51 0.91 0.019 11. BD ( 1) C 2- C 3 36. BD*( 1) C 4- C 5 1.76 0.90 0.036 11. BD ( 1) C 2- C 3 45. RY ( 1) C 1 1.07 1.44 0.035 11. BD ( 1) C 2- C 3 77. RY ( 3) C 4 0.84 1.57 0.032 12. BD ( 1) C 2- H 16 29. BD*( 1) C 1- H 20 2.64 0.91 0.044 12. BD ( 1) C 2- H 16 34. BD*( 1) C 3- H 14 2.61 0.90 0.043 12. BD ( 1) C 2- H 16 46. RY ( 2) C 1 0.55 1.44 0.025 12. BD ( 1) C 2- H 16 65. RY ( 1) C 3 0.63 1.56 0.028 13. BD ( 1) C 2- H 17 28. BD*( 1) C 1- H 19 2.64 0.91 0.044 13. BD ( 1) C 2- H 17 35. BD*( 1) C 3- H 15 2.61 0.90 0.043 13. BD ( 1) C 2- H 17 46. RY ( 2) C 1 0.55 1.44 0.025 13. BD ( 1) C 2- H 17 65. RY ( 1) C 3 0.63 1.56 0.028 14. BD ( 1) C 3- C 4 26. BD*( 1) C 1- C 2 1.78 0.90 0.036 14. BD ( 1) C 3- C 4 39. BD*( 1) C 5- C 6 1.78 0.90 0.036 14. BD ( 1) C 3- C 4 56. RY ( 2) C 2 1.08 1.49 0.036 14. BD ( 1) C 3- C 4 86. RY ( 2) C 5 1.08 1.49 0.036 15. BD ( 1) C 3- H 14 31. BD*( 1) C 2- H 16 2.55 0.91 0.043 15. BD ( 1) C 3- H 14 37. BD*( 1) C 4- H 12 2.57 0.90 0.043 15. BD ( 1) C 3- H 14 55. RY ( 1) C 2 0.63 1.53 0.028 15. BD ( 1) C 3- H 14 75. RY ( 1) C 4 0.68 1.56 0.029 16. BD ( 1) C 3- H 15 32. BD*( 1) C 2- H 17 2.55 0.91 0.043 16. BD ( 1) C 3- H 15 38. BD*( 1) C 4- H 13 2.57 0.90 0.043 16. BD ( 1) C 3- H 15 55. RY ( 1) C 2 0.63 1.53 0.028 16. BD ( 1) C 3- H 15 75. RY ( 1) C 4 0.68 1.56 0.029 17. BD ( 1) C 4- C 5 30. BD*( 1) C 2- C 3 1.76 0.90 0.036 17. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 0.51 0.91 0.019 17. BD ( 1) C 4- C 5 42. BD*( 1) C 6- H 7 1.37 0.96 0.032 17. BD ( 1) C 4- C 5 67. RY ( 3) C 3 0.84 1.57 0.032 17. BD ( 1) C 4- C 5 95. RY ( 1) C 6 1.07 1.44 0.035 18. BD ( 1) C 4- H 12 34. BD*( 1) C 3- H 14 2.57 0.90 0.043 18. BD ( 1) C 4- H 12 40. BD*( 1) C 5- H 10 2.55 0.91 0.043 18. BD ( 1) C 4- H 12 65. RY ( 1) C 3 0.68 1.56 0.029 18. BD ( 1) C 4- H 12 85. RY ( 1) C 5 0.63 1.53 0.028 19. BD ( 1) C 4- H 13 35. BD*( 1) C 3- H 15 2.57 0.90 0.043 19. BD ( 1) C 4- H 13 41. BD*( 1) C 5- H 11 2.55 0.91 0.043 19. BD ( 1) C 4- H 13 65. RY ( 1) C 3 0.68 1.56 0.029 19. BD ( 1) C 4- H 13 85. RY ( 1) C 5 0.63 1.53 0.028 20. BD ( 1) C 5- C 6 33. BD*( 1) C 3- C 4 1.90 0.91 0.037 20. BD ( 1) C 5- C 6 76. RY ( 2) C 4 0.87 1.39 0.031 21. BD ( 1) C 5- H 10 37. BD*( 1) C 4- H 12 2.61 0.90 0.043 21. BD ( 1) C 5- H 10 43. BD*( 1) C 6- H 8 2.64 0.91 0.044 21. BD ( 1) C 5- H 10 75. RY ( 1) C 4 0.63 1.56 0.028 21. BD ( 1) C 5- H 10 96. RY ( 2) C 6 0.55 1.44 0.025 22. BD ( 1) C 5- H 11 38. BD*( 1) C 4- H 13 2.61 0.90 0.043 22. BD ( 1) C 5- H 11 44. BD*( 1) C 6- H 9 2.64 0.91 0.044 22. BD ( 1) C 5- H 11 75. RY ( 1) C 4 0.63 1.56 0.028 22. BD ( 1) C 5- H 11 96. RY ( 2) C 6 0.55 1.44 0.025 23. BD ( 1) C 6- H 7 36. BD*( 1) C 4- C 5 2.85 0.86 0.044 23. BD ( 1) C 6- H 7 87. RY ( 3) C 5 0.56 1.50 0.026 24. BD ( 1) C 6- H 8 40. BD*( 1) C 5- H 10 2.45 0.91 0.042 24. BD ( 1) C 6- H 8 85. RY ( 1) C 5 0.57 1.54 0.026 25. BD ( 1) C 6- H 9 41. BD*( 1) C 5- H 11 2.45 0.91 0.042 25. BD ( 1) C 6- H 9 85. RY ( 1) C 5 0.57 1.54 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16985 2. CR ( 1) C 2 2.00000 -10.17585 3. CR ( 1) C 3 2.00000 -10.17355 4. CR ( 1) C 4 2.00000 -10.17355 5. CR ( 1) C 5 2.00000 -10.17585 6. CR ( 1) C 6 2.00000 -10.16985 7. BD ( 1) C 1- C 2 1.99069 -0.50060 33(v),66(v) 8. BD ( 1) C 1- H 18 1.99063 -0.45447 30(v),57(v) 9. BD ( 1) C 1- H 19 1.99122 -0.45396 32(v),55(v) 10. BD ( 1) C 1- H 20 1.99122 -0.45396 31(v),55(v) 11. BD ( 1) C 2- C 3 1.98526 -0.49635 36(v),27(v),45(v),77(v) 33(g) 12. BD ( 1) C 2- H 16 1.98168 -0.44685 29(v),34(v),65(v),46(v) 13. BD ( 1) C 2- H 17 1.98168 -0.44685 28(v),35(v),65(v),46(v) 14. BD ( 1) C 3- C 4 1.98446 -0.49602 26(v),39(v),56(v),86(v) 15. BD ( 1) C 3- H 14 1.98150 -0.44562 37(v),31(v),75(v),55(v) 16. BD ( 1) C 3- H 15 1.98150 -0.44562 38(v),32(v),75(v),55(v) 17. BD ( 1) C 4- C 5 1.98526 -0.49635 30(v),42(v),95(v),67(v) 33(g) 18. BD ( 1) C 4- H 12 1.98150 -0.44562 34(v),40(v),65(v),85(v) 19. BD ( 1) C 4- H 13 1.98150 -0.44562 35(v),41(v),65(v),85(v) 20. BD ( 1) C 5- C 6 1.99069 -0.50060 33(v),76(v) 21. BD ( 1) C 5- H 10 1.98168 -0.44685 43(v),37(v),75(v),96(v) 22. BD ( 1) C 5- H 11 1.98168 -0.44685 44(v),38(v),75(v),96(v) 23. BD ( 1) C 6- H 7 1.99063 -0.45447 36(v),87(v) 24. BD ( 1) C 6- H 8 1.99122 -0.45396 40(v),85(v) 25. BD ( 1) C 6- H 9 1.99122 -0.45396 41(v),85(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00608 0.40266 27. BD*( 1) C 1- H 18 0.00495 0.46466 28. BD*( 1) C 1- H 19 0.00799 0.45937 29. BD*( 1) C 1- H 20 0.00799 0.45937 30. BD*( 1) C 2- C 3 0.01295 0.40590 31. BD*( 1) C 2- H 16 0.01453 0.45964 32. BD*( 1) C 2- H 17 0.01453 0.45964 33. BD*( 1) C 3- C 4 0.01143 0.41030 34. BD*( 1) C 3- H 14 0.01553 0.45525 35. BD*( 1) C 3- H 15 0.01553 0.45525 36. BD*( 1) C 4- C 5 0.01295 0.40590 37. BD*( 1) C 4- H 12 0.01553 0.45525 38. BD*( 1) C 4- H 13 0.01553 0.45525 39. BD*( 1) C 5- C 6 0.00608 0.40266 40. BD*( 1) C 5- H 10 0.01453 0.45964 41. BD*( 1) C 5- H 11 0.01453 0.45964 42. BD*( 1) C 6- H 7 0.00495 0.46466 43. BD*( 1) C 6- H 8 0.00799 0.45937 44. BD*( 1) C 6- H 9 0.00799 0.45937 45. RY ( 1) C 1 0.00196 0.94005 46. RY ( 2) C 1 0.00127 0.99712 47. RY ( 3) C 1 0.00014 1.73784 48. RY ( 4) C 1 0.00008 0.69139 49. RY ( 5) C 1 0.00001 1.79065 50. RY ( 6) C 1 0.00000 1.78352 51. RY ( 7) C 1 0.00000 2.15446 52. RY ( 8) C 1 0.00000 1.87275 53. RY ( 9) C 1 0.00000 3.27494 54. RY (10) C 1 0.00000 2.44999 55. RY ( 1) C 2 0.00279 1.08276 56. RY ( 2) C 2 0.00187 0.98969 57. RY ( 3) C 2 0.00082 1.04833 58. RY ( 4) C 2 0.00020 1.87990 59. RY ( 5) C 2 0.00014 2.41583 60. RY ( 6) C 2 0.00005 1.83326 61. RY ( 7) C 2 0.00003 1.51072 62. RY ( 8) C 2 0.00000 2.89448 63. RY ( 9) C 2 0.00000 1.93117 64. RY (10) C 2 0.00000 2.76212 65. RY ( 1) C 3 0.00304 1.11022 66. RY ( 2) C 3 0.00226 0.88922 67. RY ( 3) C 3 0.00177 1.07193 68. RY ( 4) C 3 0.00020 1.89087 69. RY ( 5) C 3 0.00017 2.36647 70. RY ( 6) C 3 0.00005 1.23796 71. RY ( 7) C 3 0.00001 2.17721 72. RY ( 8) C 3 0.00001 3.14272 73. RY ( 9) C 3 0.00000 1.94656 74. RY (10) C 3 0.00000 2.72233 75. RY ( 1) C 4 0.00304 1.11022 76. RY ( 2) C 4 0.00226 0.88922 77. RY ( 3) C 4 0.00177 1.07193 78. RY ( 4) C 4 0.00020 1.89087 79. RY ( 5) C 4 0.00017 2.36647 80. RY ( 6) C 4 0.00005 1.23796 81. RY ( 7) C 4 0.00001 2.17721 82. RY ( 8) C 4 0.00001 3.14272 83. RY ( 9) C 4 0.00000 1.94656 84. RY (10) C 4 0.00000 2.72233 85. RY ( 1) C 5 0.00279 1.08276 86. RY ( 2) C 5 0.00187 0.98969 87. RY ( 3) C 5 0.00082 1.04833 88. RY ( 4) C 5 0.00020 1.87990 89. RY ( 5) C 5 0.00014 2.41583 90. RY ( 6) C 5 0.00005 1.83326 91. RY ( 7) C 5 0.00003 1.51072 92. RY ( 8) C 5 0.00000 2.89448 93. RY ( 9) C 5 0.00000 1.93117 94. RY (10) C 5 0.00000 2.76212 95. RY ( 1) C 6 0.00196 0.94005 96. RY ( 2) C 6 0.00127 0.99712 97. RY ( 3) C 6 0.00014 1.73784 98. RY ( 4) C 6 0.00008 0.69139 99. RY ( 5) C 6 0.00001 1.79065 100. RY ( 6) C 6 0.00000 1.78352 101. RY ( 7) C 6 0.00000 2.15446 102. RY ( 8) C 6 0.00000 1.87275 103. RY ( 9) C 6 0.00000 3.27494 104. RY (10) C 6 0.00000 2.44999 105. RY ( 1) H 7 0.00080 0.66172 106. RY ( 1) H 8 0.00106 0.67451 107. RY ( 1) H 9 0.00106 0.67451 108. RY ( 1) H 10 0.00163 0.68064 109. RY ( 1) H 11 0.00163 0.68064 110. RY ( 1) H 12 0.00176 0.69098 111. RY ( 1) H 13 0.00176 0.69098 112. RY ( 1) H 14 0.00176 0.69098 113. RY ( 1) H 15 0.00176 0.69098 114. RY ( 1) H 16 0.00163 0.68064 115. RY ( 1) H 17 0.00163 0.68064 116. RY ( 1) H 18 0.00080 0.66172 117. RY ( 1) H 19 0.00106 0.67451 118. RY ( 1) H 20 0.00106 0.67451 ------------------------------- Total Lewis 49.73521 ( 99.4704%) Valence non-Lewis 0.21161 ( 0.4232%) Rydberg non-Lewis 0.05318 ( 0.1064%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 S 4 12 S 4 13 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3032195 words of 99945670 available 19 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 19 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.26479, f(w)=0.83846 converged after 16 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.26479 0.00759 0.83846 0.89190 0.89190 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 1 1 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.13 2 0.46 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 20 3 0.46 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 4 0.46 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 8 5 0.46 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 9 6 0.45 C 3- C 4, ( C 3- H 14), ( C 4- H 12), H 12 7 0.45 C 3- C 4, ( C 3- H 15), ( C 4- H 13), H 13 8 0.45 C 3- C 4, ( C 3- H 14), ( C 4- H 12), H 14 9 0.45 C 3- C 4, ( C 3- H 15), ( C 4- H 13), H 15 10 0.41 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 16 11 0.41 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 17 12 0.41 C 4- C 5, ( C 4- H 12), ( C 5- H 10), H 10 13 0.41 C 4- C 5, ( C 4- H 13), ( C 5- H 11), H 11 14 0.39 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 15 0.39 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 16 0.39 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 14 17 0.39 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 15 18 0.39 C 4- C 5, ( C 4- H 12), ( C 5- H 10), H 12 19 0.39 C 4- C 5, ( C 4- H 13), ( C 5- H 11), H 13 20 0.38 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 21 0.38 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 16 22 0.38 C 5- C 6, ( C 5- H 10), ( C 6- H 8), H 10 23 0.38 C 5- C 6, ( C 5- H 11), ( C 6- H 9), H 11 24 0.36 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 25 0.36 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 26 0.35 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 27 0.35 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 28 0.34 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 29 0.34 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 30 0.32 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 31 0.32 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0036 1.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0169 0.0034 1.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9875 --- 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0294 --- 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0092 0.0074 1.0106 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9830 --- 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0262 --- 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0106 0.0074 1.0092 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9860 --- 0.9830 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0246 --- 0.0262 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0092 0.0034 1.0169 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9830 --- 0.9875 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0262 --- 0.0294 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0169 0.0036 0.9929 0.9916 0.9916 c 0.0000 0.0000 0.0000 0.0000 0.9875 --- 0.7623 0.7667 0.7667 i 0.0000 0.0000 0.0000 0.0000 0.0294 --- 0.2306 0.2249 0.2249 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 0.0032 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7623 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2306 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0046 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.0000 0.0000 0.0046 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7667 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2249 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7577 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2259 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7577 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2259 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7623 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2306 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.9836 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7577 0.7577 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2259 0.2259 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9830 0.9830 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7586 0.7586 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2244 0.2244 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9830 0.9830 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7586 0.7586 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2244 0.2244 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7577 0.7577 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2259 0.2259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9916 0.9916 c 0.7667 0.7667 i 0.2249 0.2249 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0046 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0046 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9930 3.2832 0.7098 2. C 3.9932 3.4859 0.5074 3. C 3.9858 3.4863 0.4996 4. C 3.9858 3.4863 0.4996 5. C 3.9932 3.4859 0.5074 6. C 3.9930 3.2832 0.7098 7. H 0.9929 0.7623 0.2306 8. H 0.9916 0.7667 0.2249 9. H 0.9916 0.7667 0.2249 10. H 0.9836 0.7577 0.2259 11. H 0.9836 0.7577 0.2259 12. H 0.9830 0.7586 0.2244 13. H 0.9830 0.7586 0.2244 14. H 0.9830 0.7586 0.2244 15. H 0.9830 0.7586 0.2244 16. H 0.9836 0.7577 0.2259 17. H 0.9836 0.7577 0.2259 18. H 0.9929 0.7623 0.2306 19. H 0.9916 0.7667 0.2249 20. H 0.9916 0.7667 0.2249 $NRTSTR STR ! Wgt = 88.13% BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 16 S 2 17 S 3 4 S 3 14 S 3 15 S 4 5 S 4 12 S 4 13 S 5 6 S 5 10 S 5 11 S 6 7 S 6 8 S 6 9 END END $END Maximum scratch memory used by NBO was 3180900 words Maximum scratch memory used by G09NBO was 79134 words Read Unf file /scratch/webmo-13362/113990/Gau-8737.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14 NAtoms= 20 NBasis= 118 NBsUse= 118 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -237.085508231 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C6H14\BESSELMAN\25-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H14\\0,1\C\C,1,1.532032\C,2,1.5340444,1,113.232822\C,3,1.533852586,2, 113.6285552,1,180.,0\C,4,1.5340444,3,113.6285552,2,180.,0\C,5,1.532032 ,4,113.232822,3,180.,0\H,6,1.096108263,5,111.5019089,4,180.,0\H,6,1.09 7070701,5,111.1523527,4,-59.83020316,0\H,6,1.097070701,5,111.1523527,4 ,59.83020316,0\H,5,1.099345983,4,109.2197035,3,-57.76289518,0\H,5,1.09 9345983,4,109.2197035,3,57.76289518,0\H,4,1.100414709,3,109.2919736,2, -57.76554172,0\H,4,1.100414709,3,109.2919736,2,57.76554172,0\H,3,1.100 414709,2,109.1964806,1,-57.71272823,0\H,3,1.100414709,2,109.1964806,1, 57.71272823,0\H,2,1.099345983,1,109.4505109,3,122.1083647,0\H,2,1.0993 45983,1,109.4505109,3,-122.1083647,0\H,1,1.096108263,2,111.5019089,3,1 80.,0\H,1,1.097070701,2,111.1523527,3,-59.83020316,0\H,1,1.097070701,2 ,111.1523527,3,59.83020316,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=- 237.0855082\RMSD=1.886e-09\Dipole=0.,0.,0.\Quadrupole=0.0361577,0.6370 409,-0.6731987,0.,-0.0830374,0.\PG=C02H [SGH(C6H2),X(H12)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:23:09 2017.