Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113991/Gau-8789.inp" -scrdir="/scratch/webmo-13362/113991/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8790. 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 2-methylpentane --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 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 1.53265 B2 1.53491 B3 1.5417 B4 1.53619 B5 1.09659 B6 1.09666 B7 1.09801 B8 1.5367 B9 1.09659 B10 1.09833 B11 1.09526 B12 1.10147 B13 1.10018 B14 1.10137 B15 1.09769 B16 1.0997 B17 1.09608 B18 1.0971 B19 1.09712 A1 112.81876 A2 115.43518 A3 110.51629 A4 111.32868 A5 111.39672 A6 110.90668 A7 112.5787 A8 110.94037 A9 110.77828 A10 112.17657 A11 107.55521 A12 108.44673 A13 109.26776 A14 109.07873 A15 109.38036 A16 111.44627 A17 111.17575 A18 111.21608 D1 -176.14141 D2 172.06557 D3 -177.53575 D4 -57.11621 D5 62.73108 D6 -63.90121 D7 -179.20439 D8 -59.84193 D9 60.57595 D10 54.74318 D11 -54.26549 D12 60.70807 D13 122.59192 D14 -121.72398 D15 -179.97343 D16 -59.85732 D17 59.85204 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 1.532645 3 6 0 1.414786 0.000000 2.127911 4 6 0 1.486387 -0.093691 3.665092 5 6 0 2.939534 -0.283380 4.125820 6 1 0 3.001260 -0.395270 5.214938 7 1 0 3.390709 -1.173188 3.670460 8 1 0 3.555332 0.581605 3.846147 9 6 0 0.857211 1.123761 4.360355 10 1 0 0.935195 1.036105 5.450649 11 1 0 1.369937 2.049124 4.065158 12 1 0 -0.204011 1.237556 4.114497 13 1 0 0.918853 -0.987002 3.970288 14 1 0 1.972048 -0.847168 1.701097 15 1 0 1.947047 0.906743 1.799995 16 1 0 -0.558793 0.874031 1.891443 17 1 0 -0.545487 -0.882392 1.897567 18 1 0 -1.020190 0.000473 -0.400759 19 1 0 0.513713 0.884682 -0.396304 20 1 0 0.513667 -0.884415 -0.397034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532645 0.000000 3 C 2.555313 1.534914 0.000000 4 C 3.956137 2.601049 1.541697 0.000000 5 C 5.073811 3.930105 2.529190 1.536193 0.000000 6 H 6.029874 4.766873 3.493261 2.188107 1.096589 7 H 5.132792 4.176545 2.767689 2.189014 1.096663 8 H 5.269867 4.281465 2.805804 2.183881 1.098008 9 C 4.583704 3.161264 2.560768 1.536699 2.524108 10 H 5.626516 4.159190 3.513418 2.183682 2.741092 11 H 4.754066 3.534015 2.820256 2.182950 2.812097 12 H 4.301424 2.870387 2.845799 2.198097 3.492171 13 H 4.193047 2.785779 2.148132 1.101473 2.145326 14 H 2.738686 2.152915 1.100184 2.158904 2.670799 15 H 2.802349 2.164406 1.101369 2.166024 2.794796 16 H 2.157252 1.097686 2.171373 2.874905 4.309331 17 H 2.162622 1.099700 2.162023 2.806190 4.179629 18 H 1.096082 2.186056 3.510453 4.777336 6.020790 19 H 1.097096 2.183439 2.822456 4.289317 5.262944 20 H 1.097124 2.183966 2.823040 4.251152 5.167425 6 7 8 9 10 6 H 0.000000 7 H 1.772636 0.000000 8 H 1.770555 1.771233 0.000000 9 C 2.763098 3.488630 2.799678 0.000000 10 H 2.524484 3.752279 3.105819 1.096589 0.000000 11 H 3.155672 3.823951 2.641501 1.098328 1.770535 12 H 3.761763 4.350962 3.825565 1.095258 1.767393 13 H 2.497143 2.496925 3.070335 2.147387 2.506929 14 H 3.689250 2.448934 3.024800 3.492717 4.322143 15 H 3.803740 3.147842 2.622791 2.791107 3.790495 16 H 5.032964 4.791093 4.564253 2.857089 3.863446 17 H 4.880743 4.326817 4.770426 3.472396 4.300865 18 H 6.918434 6.116235 6.269715 5.239715 6.255800 19 H 6.269944 5.389852 5.228929 4.775034 5.864080 20 H 6.158053 4.990518 5.422686 5.175282 6.169399 11 12 13 14 15 11 H 0.000000 12 H 1.771550 0.000000 13 H 3.070918 2.496052 0.000000 14 H 3.786796 3.860804 2.505593 0.000000 15 H 2.601740 3.177013 3.058369 1.756874 0.000000 16 H 3.134626 2.280349 3.157289 3.066580 2.507721 17 H 4.118384 3.086351 2.539962 2.525435 3.069731 18 H 5.463890 4.752268 4.882729 3.753636 3.803833 19 H 4.689743 4.581154 4.768066 3.086282 2.622721 20 H 5.408328 5.037036 4.387277 2.555468 3.176439 16 17 18 19 20 16 H 0.000000 17 H 1.756484 0.000000 18 H 2.496033 2.507408 0.000000 19 H 2.526690 3.083228 1.770509 0.000000 20 H 3.078868 2.527253 1.770808 1.769097 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.846107 -0.212667 0.150090 2 6 0 1.498702 0.360178 -0.303065 3 6 0 0.305191 -0.483041 0.166481 4 6 0 -1.075231 -0.013141 -0.333977 5 6 0 -2.158740 -1.038201 0.033650 6 1 0 -3.139626 -0.738180 -0.354109 7 1 0 -1.925715 -2.029813 -0.372643 8 1 0 -2.249705 -1.138462 1.123281 9 6 0 -1.451938 1.379540 0.195149 10 1 0 -2.442824 1.680869 -0.165202 11 1 0 -1.483580 1.383793 1.293013 12 1 0 -0.739026 2.148614 -0.120875 13 1 0 -1.028089 0.044975 -1.432905 14 1 0 0.460641 -1.520819 -0.164059 15 1 0 0.294031 -0.515810 1.267306 16 1 0 1.402371 1.388225 0.069433 17 1 0 1.482323 0.429919 -1.400429 18 1 0 3.681673 0.406273 -0.196520 19 1 0 2.905007 -0.268964 1.244156 20 1 0 2.997971 -1.226634 -0.240408 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5868324 1.6911423 1.4551401 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5590928536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+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= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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. Keep R1 ints in memory in canonical form, NReq=25653273. 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) = -237.084759049 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 Alpha occ. eigenvalues -- -10.16810 -0.80550 -0.75519 -0.67623 -0.66928 Alpha occ. eigenvalues -- -0.58797 -0.55159 -0.46603 -0.43951 -0.43382 Alpha occ. eigenvalues -- -0.41203 -0.39199 -0.37764 -0.37399 -0.35934 Alpha occ. eigenvalues -- -0.34333 -0.32925 -0.31443 -0.31138 -0.30444 Alpha virt. eigenvalues -- 0.08741 0.11080 0.12372 0.13037 0.14993 Alpha virt. eigenvalues -- 0.15866 0.16475 0.16978 0.17941 0.18662 Alpha virt. eigenvalues -- 0.19452 0.19900 0.21725 0.22056 0.23742 Alpha virt. eigenvalues -- 0.25188 0.26765 0.27448 0.28683 0.49571 Alpha virt. eigenvalues -- 0.51293 0.52153 0.52451 0.53658 0.56104 Alpha virt. eigenvalues -- 0.58360 0.63040 0.65726 0.67816 0.69167 Alpha virt. eigenvalues -- 0.71866 0.72986 0.74486 0.80750 0.81559 Alpha virt. eigenvalues -- 0.85669 0.86923 0.88636 0.89955 0.90312 Alpha virt. eigenvalues -- 0.90745 0.91672 0.92243 0.94286 0.95317 Alpha virt. eigenvalues -- 0.96872 0.97029 0.97269 0.99829 1.01123 Alpha virt. eigenvalues -- 1.03442 1.10312 1.27653 1.40885 1.43316 Alpha virt. eigenvalues -- 1.44483 1.46322 1.54725 1.61235 1.69315 Alpha virt. eigenvalues -- 1.73434 1.79058 1.83987 1.84504 1.91005 Alpha virt. eigenvalues -- 1.93413 1.96619 1.98393 2.00318 2.02056 Alpha virt. eigenvalues -- 2.04078 2.10140 2.13971 2.21122 2.24158 Alpha virt. eigenvalues -- 2.24920 2.26298 2.33368 2.35729 2.37876 Alpha virt. eigenvalues -- 2.44821 2.51805 2.53292 2.59275 2.68786 Alpha virt. eigenvalues -- 2.76858 2.80163 4.12369 4.21504 4.29133 Alpha virt. eigenvalues -- 4.33820 4.46884 4.59380 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18308 -10.17578 -10.17246 -10.17016 -10.16811 1 1 C 1S -0.00015 0.01857 -0.00273 0.99276 0.00012 2 2S -0.00019 0.00065 -0.00029 0.04996 0.00000 3 2PX 0.00004 0.00004 0.00011 -0.00001 0.00003 4 2PY 0.00002 -0.00006 0.00003 -0.00004 0.00000 5 2PZ -0.00003 0.00005 -0.00001 0.00003 0.00000 6 3S 0.00104 0.00476 0.00022 -0.01731 0.00000 7 3PX -0.00073 -0.00198 -0.00001 0.00107 -0.00007 8 3PY -0.00009 0.00082 -0.00021 -0.00016 0.00009 9 3PZ 0.00014 -0.00068 0.00017 0.00018 -0.00002 10 4XX 0.00001 -0.00050 -0.00002 -0.00918 -0.00001 11 4YY -0.00008 -0.00035 -0.00001 -0.00909 0.00000 12 4ZZ -0.00006 -0.00030 -0.00005 -0.00909 -0.00001 13 4XY -0.00002 0.00013 0.00002 0.00006 0.00000 14 4XZ 0.00001 -0.00010 -0.00001 -0.00005 0.00000 15 4YZ 0.00002 0.00008 -0.00005 0.00001 -0.00001 16 2 C 1S -0.00019 0.99239 -0.03144 -0.01888 0.00007 17 2S -0.00005 0.05013 -0.00190 -0.00117 -0.00019 18 2PX 0.00011 0.00006 0.00003 -0.00016 -0.00001 19 2PY -0.00001 -0.00001 0.00010 0.00009 -0.00001 20 2PZ 0.00006 0.00001 -0.00005 -0.00007 0.00002 21 3S -0.00039 -0.02029 0.00573 0.00457 0.00146 22 3PX -0.00026 0.00009 -0.00197 0.00208 -0.00077 23 3PY 0.00043 0.00105 -0.00134 -0.00078 -0.00025 24 3PZ -0.00054 -0.00070 0.00066 0.00061 0.00008 25 4XX -0.00008 -0.00900 0.00001 -0.00016 0.00001 26 4YY -0.00005 -0.00887 0.00003 0.00000 -0.00006 27 4ZZ -0.00003 -0.00881 0.00013 0.00003 -0.00005 28 4XY 0.00000 -0.00004 -0.00014 0.00009 0.00003 29 4XZ 0.00001 0.00001 0.00008 -0.00007 -0.00002 30 4YZ -0.00002 0.00007 0.00009 0.00006 0.00000 31 3 C 1S 0.00938 0.03123 0.99253 0.00208 0.00028 32 2S 0.00011 0.00125 0.05023 -0.00002 -0.00001 33 2PX 0.00005 -0.00008 0.00000 -0.00014 0.00008 34 2PY -0.00003 -0.00014 0.00003 0.00003 0.00014 35 2PZ 0.00006 0.00008 0.00002 -0.00004 -0.00004 36 3S 0.00595 0.00475 -0.02031 -0.00018 -0.00046 37 3PX -0.00261 0.00213 -0.00002 0.00090 -0.00076 38 3PY 0.00102 0.00156 -0.00102 -0.00047 -0.00095 39 3PZ -0.00080 -0.00092 0.00072 0.00045 0.00050 40 4XX -0.00036 -0.00054 -0.00896 -0.00007 0.00000 41 4YY -0.00025 -0.00052 -0.00885 -0.00006 -0.00002 42 4ZZ -0.00023 -0.00043 -0.00882 -0.00008 -0.00002 43 4XY 0.00006 -0.00011 -0.00002 0.00003 -0.00001 44 4XZ -0.00012 0.00007 -0.00003 -0.00003 0.00001 45 4YZ 0.00004 0.00008 0.00006 -0.00001 0.00000 46 4 C 1S 0.99313 -0.00014 -0.00960 0.00005 -0.00371 47 2S 0.05038 -0.00005 -0.00068 -0.00018 -0.00026 48 2PX -0.00005 -0.00011 -0.00003 -0.00003 0.00009 49 2PY 0.00002 -0.00005 0.00005 -0.00003 0.00012 50 2PZ 0.00010 0.00001 -0.00003 0.00000 0.00000 51 3S -0.02354 -0.00027 0.00438 0.00125 0.00199 52 3PX -0.00027 0.00023 0.00212 0.00082 -0.00115 53 3PY 0.00010 0.00059 -0.00101 0.00011 -0.00228 54 3PZ -0.00150 -0.00011 0.00030 0.00012 -0.00011 55 4XX -0.00870 -0.00008 -0.00021 -0.00001 -0.00011 56 4YY -0.00866 -0.00004 -0.00011 -0.00007 -0.00007 57 4ZZ -0.00850 -0.00004 -0.00005 -0.00006 -0.00001 58 4XY 0.00002 -0.00002 0.00010 -0.00003 -0.00011 59 4XZ -0.00003 0.00001 -0.00011 0.00003 0.00003 60 4YZ -0.00001 -0.00001 0.00003 0.00000 0.00008 61 5 C 1S 0.00687 -0.00023 -0.00088 -0.00017 0.91157 62 2S 0.00008 -0.00021 -0.00021 -0.00003 0.04609 63 2PX 0.00002 -0.00004 -0.00010 -0.00002 0.00001 64 2PY 0.00001 0.00001 0.00001 0.00000 0.00006 65 2PZ 0.00004 -0.00002 -0.00002 0.00000 0.00008 66 3S 0.00533 0.00108 0.00039 0.00015 -0.01623 67 3PX 0.00170 0.00066 0.00013 0.00008 -0.00074 68 3PY 0.00158 0.00013 -0.00019 0.00011 -0.00086 69 3PZ -0.00046 0.00004 0.00025 -0.00007 -0.00011 70 4XX -0.00030 -0.00001 -0.00002 -0.00001 -0.00836 71 4YY -0.00030 -0.00006 -0.00004 0.00001 -0.00836 72 4ZZ -0.00015 -0.00006 -0.00007 -0.00001 -0.00829 73 4XY -0.00014 0.00004 -0.00001 0.00000 -0.00009 74 4XZ 0.00010 -0.00002 0.00005 0.00000 0.00005 75 4YZ 0.00010 0.00000 -0.00002 -0.00002 0.00002 76 6 H 1S -0.00017 -0.00001 -0.00001 -0.00001 -0.00002 77 2S -0.00016 0.00018 0.00025 0.00004 0.00254 78 7 H 1S -0.00017 -0.00007 0.00000 -0.00001 -0.00003 79 2S -0.00013 -0.00010 -0.00036 0.00005 0.00230 80 8 H 1S -0.00020 -0.00008 -0.00002 -0.00001 0.00004 81 2S -0.00002 -0.00005 -0.00031 0.00005 0.00275 82 9 C 1S 0.00683 -0.00014 -0.00124 -0.00007 -0.39375 83 2S 0.00006 0.00002 -0.00038 0.00000 -0.02013 84 2PX 0.00001 -0.00003 -0.00013 -0.00004 0.00008 85 2PY -0.00002 -0.00002 0.00008 0.00003 0.00011 86 2PZ 0.00003 0.00005 -0.00005 0.00001 -0.00005 87 3S 0.00546 -0.00006 0.00124 -0.00027 0.00783 88 3PX 0.00063 -0.00007 0.00064 -0.00003 -0.00027 89 3PY -0.00226 0.00030 -0.00034 -0.00002 -0.00092 90 3PZ -0.00070 -0.00011 0.00030 0.00004 0.00020 91 4XX -0.00019 -0.00003 -0.00007 -0.00001 0.00353 92 4YY -0.00038 0.00000 -0.00006 0.00000 0.00361 93 4ZZ -0.00018 -0.00003 -0.00011 -0.00001 0.00350 94 4XY 0.00006 0.00003 -0.00004 0.00002 -0.00001 95 4XZ 0.00003 0.00000 0.00003 0.00001 -0.00003 96 4YZ -0.00016 -0.00001 0.00002 0.00001 0.00003 97 10 H 1S -0.00017 0.00000 -0.00001 0.00001 -0.00006 98 2S -0.00015 -0.00010 0.00044 0.00008 -0.00134 99 11 H 1S -0.00021 0.00006 -0.00011 0.00000 -0.00009 100 2S -0.00003 -0.00001 -0.00040 0.00002 -0.00146 101 12 H 1S -0.00019 0.00002 -0.00005 0.00000 0.00003 102 2S -0.00008 -0.00036 -0.00039 0.00011 -0.00072 103 13 H 1S 0.00018 0.00001 -0.00020 -0.00006 -0.00009 104 2S 0.00296 -0.00024 -0.00010 -0.00005 -0.00006 105 14 H 1S -0.00014 -0.00015 0.00008 -0.00006 -0.00005 106 2S -0.00013 0.00013 0.00288 -0.00027 -0.00042 107 15 H 1S -0.00021 -0.00017 0.00009 -0.00004 -0.00003 108 2S 0.00002 0.00021 0.00295 -0.00034 -0.00026 109 16 H 1S 0.00003 0.00005 -0.00018 -0.00014 -0.00005 110 2S -0.00029 0.00305 -0.00006 0.00000 -0.00006 111 17 H 1S -0.00003 0.00008 -0.00020 -0.00015 -0.00008 112 2S -0.00041 0.00290 -0.00010 0.00000 -0.00005 113 18 H 1S 0.00000 -0.00016 -0.00002 -0.00007 -0.00001 114 2S 0.00021 -0.00015 0.00028 0.00256 0.00006 115 19 H 1S -0.00009 -0.00018 -0.00001 -0.00002 -0.00001 116 2S -0.00011 0.00005 -0.00029 0.00280 0.00003 117 20 H 1S -0.00008 -0.00019 0.00001 -0.00002 0.00000 118 2S -0.00001 0.00003 -0.00031 0.00281 0.00008 6 7 8 9 10 O O O O O Eigenvalues -- -10.16810 -0.80550 -0.75519 -0.67623 -0.66928 1 1 C 1S 0.00012 -0.04540 -0.11466 -0.00396 -0.12560 2 2S -0.00002 0.08521 0.21783 0.00717 0.24307 3 2PX 0.00001 -0.02824 -0.04246 0.00092 0.03204 4 2PY 0.00001 0.00756 0.01528 0.00283 0.00026 5 2PZ 0.00001 -0.00659 -0.01253 -0.00043 0.00235 6 3S 0.00003 0.06686 0.18236 0.01186 0.23462 7 3PX -0.00009 -0.00475 -0.00556 -0.00081 0.01378 8 3PY -0.00007 0.00133 0.00209 0.00126 -0.00218 9 3PZ -0.00004 -0.00122 -0.00142 -0.00110 0.00213 10 4XX 0.00001 0.00277 0.00316 0.00002 -0.00425 11 4YY -0.00001 -0.00057 -0.00067 0.00010 0.00121 12 4ZZ -0.00001 -0.00073 -0.00092 -0.00001 0.00121 13 4XY 0.00000 -0.00151 -0.00182 -0.00025 0.00226 14 4XZ 0.00001 0.00125 0.00150 0.00002 -0.00191 15 4YZ 0.00000 -0.00043 -0.00061 -0.00010 0.00038 16 2 C 1S 0.00015 -0.08203 -0.12175 -0.00385 0.01026 17 2S -0.00001 0.15480 0.23222 0.00885 -0.01985 18 2PX 0.00004 -0.02291 0.03584 0.00370 0.13012 19 2PY -0.00002 -0.02175 -0.02217 0.01274 0.01510 20 2PZ -0.00004 0.01281 0.01577 -0.00075 0.00052 21 3S 0.00011 0.11778 0.19165 -0.00173 -0.01966 22 3PX 0.00004 -0.00584 0.00929 -0.00199 0.03422 23 3PY 0.00001 -0.00255 -0.00037 0.00454 0.00395 24 3PZ 0.00004 0.00172 0.00040 -0.00258 0.00003 25 4XX -0.00006 0.00223 0.00027 -0.00008 0.00269 26 4YY 0.00001 -0.00031 -0.00111 -0.00021 -0.00172 27 4ZZ -0.00006 -0.00137 -0.00128 0.00021 -0.00012 28 4XY 0.00003 0.00221 -0.00239 -0.00153 -0.00997 29 4XZ 0.00000 -0.00115 0.00190 0.00029 0.00645 30 4YZ 0.00000 -0.00094 -0.00048 0.00062 0.00070 31 3 C 1S 0.00125 -0.10963 -0.03779 0.02297 0.12426 32 2S -0.00031 0.20637 0.07161 -0.04493 -0.24177 33 2PX 0.00012 -0.01847 0.08502 0.00915 0.00136 34 2PY -0.00012 0.02356 0.01345 0.03253 0.00376 35 2PZ -0.00004 -0.01709 -0.00410 0.00118 0.00161 36 3S 0.00132 0.15694 0.06112 -0.03975 -0.22776 37 3PX -0.00072 -0.00283 0.02106 0.00598 0.00136 38 3PY 0.00048 0.00135 0.00308 0.01215 0.00706 39 3PZ 0.00033 -0.00229 -0.00013 -0.00033 -0.00318 40 4XX -0.00007 0.00382 -0.00091 0.00008 0.00668 41 4YY -0.00011 -0.00133 0.00094 0.00076 0.00009 42 4ZZ -0.00015 -0.00184 -0.00051 -0.00015 -0.00082 43 4XY -0.00003 -0.00055 0.00621 -0.00151 0.00071 44 4XZ 0.00002 0.00095 -0.00442 -0.00044 0.00031 45 4YZ 0.00001 -0.00076 -0.00062 -0.00110 -0.00105 46 4 C 1S -0.00927 -0.12343 0.07526 0.00052 0.00731 47 2S -0.00054 0.23352 -0.14427 -0.00115 -0.01484 48 2PX 0.00004 0.01340 0.05128 0.02058 -0.11991 49 2PY -0.00006 -0.00394 -0.00599 0.14461 0.01804 50 2PZ -0.00004 0.02041 -0.00975 0.00833 -0.00222 51 3S 0.00394 0.17782 -0.11726 0.00072 -0.01089 52 3PX -0.00107 0.00238 0.01178 0.00538 -0.03025 53 3PY 0.00131 -0.00188 -0.00239 0.03794 0.00632 54 3PZ 0.00018 0.00285 0.00019 0.00348 0.00002 55 4XX -0.00018 0.00085 0.00440 -0.00630 -0.00475 56 4YY -0.00031 -0.00137 -0.00188 0.00565 0.00587 57 4ZZ -0.00004 -0.00239 0.00106 0.00074 -0.00043 58 4XY 0.00001 -0.00087 -0.00237 -0.00888 0.00625 59 4XZ 0.00004 0.00070 0.00269 0.00025 -0.00574 60 4YZ -0.00007 -0.00023 -0.00080 0.00742 0.00159 61 5 C 1S 0.39359 -0.07168 0.07387 0.12733 -0.08168 62 2S 0.01955 0.13469 -0.14015 -0.24595 0.15735 63 2PX 0.00003 0.03414 -0.01715 0.00229 -0.02814 64 2PY -0.00012 0.03013 -0.02440 0.02864 0.00205 65 2PZ -0.00002 -0.00711 0.00565 0.00093 0.00101 66 3S -0.00566 0.10257 -0.11777 -0.23468 0.15446 67 3PX -0.00031 0.00467 -0.00127 0.00358 -0.01023 68 3PY 0.00040 0.00415 -0.00424 0.01315 -0.00019 69 3PZ 0.00028 -0.00120 0.00102 -0.00080 0.00091 70 4XX -0.00369 0.00201 -0.00054 0.00034 -0.00229 71 4YY -0.00365 0.00150 -0.00118 0.00222 0.00024 72 4ZZ -0.00370 -0.00131 0.00068 -0.00121 0.00082 73 4XY 0.00000 0.00358 -0.00175 0.00344 -0.00245 74 4XZ 0.00000 -0.00109 0.00039 -0.00059 0.00112 75 4YZ 0.00004 -0.00097 0.00058 -0.00127 0.00031 76 6 H 1S -0.00009 0.03545 -0.04358 -0.08415 0.06658 77 2S 0.00071 0.00596 -0.00924 -0.02216 0.02117 78 7 H 1S -0.00002 0.03641 -0.03981 -0.09739 0.05227 79 2S 0.00141 0.00662 -0.00800 -0.02852 0.01326 80 8 H 1S -0.00009 0.03800 -0.04238 -0.08704 0.05696 81 2S 0.00082 0.00732 -0.00943 -0.02360 0.01594 82 9 C 1S 0.91150 -0.07304 0.06605 -0.15058 -0.04709 83 2S 0.04580 0.13705 -0.12496 0.29067 0.09139 84 2PX 0.00003 0.01359 0.00263 0.00444 -0.02596 85 2PY 0.00003 -0.04252 0.02855 0.02833 0.00561 86 2PZ 0.00003 -0.01222 0.00850 0.00253 0.00092 87 3S -0.01512 0.10601 -0.10648 0.27718 0.08546 88 3PX -0.00031 0.00257 0.00234 0.00100 -0.01071 89 3PY 0.00048 -0.00652 0.00315 0.01511 0.00307 90 3PZ 0.00025 -0.00238 0.00137 0.00247 0.00121 91 4XX -0.00837 -0.00079 0.00111 0.00173 -0.00002 92 4YY -0.00842 0.00411 -0.00239 -0.00446 -0.00107 93 4ZZ -0.00840 -0.00095 0.00049 0.00102 0.00041 94 4XY 0.00004 -0.00182 0.00026 0.00141 0.00218 95 4XZ 0.00000 -0.00063 -0.00008 0.00027 0.00107 96 4YZ -0.00006 0.00213 -0.00113 -0.00244 -0.00067 97 10 H 1S -0.00007 0.03621 -0.04009 0.10332 0.04287 98 2S 0.00234 0.00618 -0.00833 0.02821 0.01419 99 11 H 1S -0.00006 0.03866 -0.03775 0.10308 0.03297 100 2S 0.00245 0.00807 -0.00787 0.02836 0.00896 101 12 H 1S -0.00007 0.03782 -0.03297 0.11213 0.02679 102 2S 0.00267 0.00725 -0.00327 0.03152 0.00754 103 13 H 1S -0.00021 0.06455 -0.04118 -0.00018 -0.00598 104 2S -0.00003 0.00986 -0.00603 0.00041 -0.00221 105 14 H 1S -0.00002 0.05721 0.02333 -0.02867 -0.08478 106 2S 0.00029 0.00886 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0.00242 -0.00899 -0.09416 50 2PZ 0.02691 0.03178 0.00478 -0.00021 -0.00721 51 3S -0.06747 0.43711 0.95868 -1.04403 -0.03006 52 3PX 0.55328 1.02291 -0.07214 -0.18370 0.09177 53 3PY 0.66353 0.01718 -0.02796 -0.01103 0.22571 54 3PZ 0.12899 0.03594 0.16994 -0.15935 0.02210 55 4XX -0.23712 0.55213 -0.64516 0.56533 0.06028 56 4YY 0.19079 -0.50536 -0.66062 0.47049 -0.05914 57 4ZZ 0.07500 -0.06687 -0.76897 0.62237 -0.01912 58 4XY -0.81959 -0.33953 -0.02240 -0.03025 0.17658 59 4XZ 0.26354 0.34983 0.01853 0.03887 -0.04135 60 4YZ 0.16116 -0.02288 0.00859 -0.02753 -0.11480 61 5 C 1S -0.05531 -0.03281 -0.15924 0.21143 -0.39136 62 2S -0.06126 -0.05455 1.05321 -1.25337 2.10514 63 2PX 0.15681 0.04723 0.01495 0.01645 -0.04436 64 2PY 0.15427 0.07337 0.01332 -0.00234 -0.05501 65 2PZ -0.06584 -0.02633 -0.00423 0.00263 -0.00430 66 3S 1.07437 0.70105 0.31231 -0.80944 2.26933 67 3PX 0.46094 0.39358 -0.13456 0.00798 0.03760 68 3PY 0.44369 0.19131 -0.12481 0.10310 0.10256 69 3PZ -0.14290 -0.05588 -0.02151 0.01319 0.08527 70 4XX -0.00397 0.19447 -0.61030 0.78853 -1.48912 71 4YY 0.14430 -0.11292 -0.61288 0.81014 -1.46774 72 4ZZ -0.23534 -0.16075 -0.63468 0.81592 -1.46432 73 4XY 0.50498 0.19642 0.04700 -0.02868 -0.03300 74 4XZ -0.20416 -0.05220 -0.03317 0.01796 0.00793 75 4YZ -0.18316 -0.01625 -0.02779 0.02808 0.01964 76 6 H 1S 0.08190 -0.02307 0.06883 -0.06370 0.07119 77 2S -0.01958 0.12238 -0.15463 0.15639 -0.43450 78 7 H 1S 0.01615 0.00256 0.06486 -0.06104 0.07017 79 2S 0.01083 -0.04572 -0.14472 0.23683 -0.37151 80 8 H 1S -0.00166 -0.00194 0.07266 -0.06188 0.05464 81 2S -0.02266 -0.00971 -0.12067 0.19013 -0.48762 82 9 C 1S 0.03492 -0.01240 -0.16886 0.23222 0.32406 83 2S 0.06966 -0.02357 1.10435 -1.40928 -1.74294 84 2PX -0.03768 -0.01833 0.01230 0.01481 -0.00269 85 2PY 0.11209 -0.05432 -0.01512 -0.00469 -0.06145 86 2PZ 0.05905 -0.03240 -0.00572 -0.00560 -0.00423 87 3S -0.68348 0.12453 0.39378 -0.83104 -1.88095 88 3PX -0.12116 0.08695 -0.05552 -0.00103 0.07850 89 3PY 0.42728 -0.21865 0.15421 -0.17559 0.10881 90 3PZ 0.06332 -0.00284 -0.00490 0.00405 -0.05883 91 4XX 0.24820 -0.11311 -0.67784 0.90311 1.20740 92 4YY -0.25399 0.13556 -0.63012 0.88053 1.23619 93 4ZZ 0.05405 -0.01673 -0.65756 0.90128 1.21851 94 4XY 0.08623 -0.11468 -0.02529 0.01559 -0.03103 95 4XZ 0.03458 -0.07905 -0.01368 -0.00133 0.00319 96 4YZ -0.24308 0.12655 0.04423 -0.03071 0.02196 97 10 H 1S -0.05337 0.06791 0.06610 -0.06945 -0.05500 98 2S 0.02341 0.08870 -0.17025 0.20631 0.39037 99 11 H 1S 0.04663 -0.01668 0.06814 -0.08246 -0.04593 100 2S 0.02209 -0.00529 -0.12240 0.21468 0.40488 101 12 H 1S -0.03604 0.00658 0.06913 -0.08133 -0.06200 102 2S -0.06878 0.05485 -0.13491 0.30746 0.27988 103 13 H 1S 0.00920 -0.02162 0.08809 -0.06118 0.00135 104 2S 0.01182 -0.02836 -0.16523 0.18660 0.00587 105 14 H 1S -0.05213 -0.00731 0.08195 0.00408 -0.00498 106 2S 0.12210 -0.02980 -0.20108 0.03127 0.17012 107 15 H 1S -0.04511 0.00905 0.10106 -0.01721 -0.01117 108 2S 0.09256 -0.00402 -0.15965 -0.04218 0.09324 109 16 H 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0.02308 15 4YZ -0.01030 -0.04446 -0.02849 16 2 C 1S -0.15382 -0.35858 -0.14740 17 2S 0.86789 1.87589 0.78741 18 2PX -0.09423 0.00482 -0.00838 19 2PY 0.00173 0.06973 0.04674 20 2PZ -0.01352 -0.03789 -0.03991 21 3S 0.78684 2.76005 1.50417 22 3PX 0.30267 -0.09374 -0.04607 23 3PY 0.03061 -0.10637 -0.18617 24 3PZ 0.00319 0.04143 0.16175 25 4XX -0.64754 -1.49777 -0.65702 26 4YY -0.54296 -1.37596 -0.57466 27 4ZZ -0.59083 -1.31477 -0.54308 28 4XY 0.16611 -0.03300 -0.05013 29 4XZ -0.10533 0.00465 0.02276 30 4YZ -0.01326 0.04721 0.05764 31 3 C 1S -0.34254 0.20026 0.24863 32 2S 1.70267 -1.03115 -1.31903 33 2PX 0.02038 0.04752 -0.02579 34 2PY -0.02607 0.06402 0.06082 35 2PZ -0.00088 -0.02155 -0.05184 36 3S 1.97183 -1.43507 -2.48216 37 3PX -0.01952 -0.27498 0.16449 38 3PY -0.00060 -0.16083 -0.22566 39 3PZ 0.09182 0.04028 0.17979 40 4XX -1.26564 0.79295 1.13580 41 4YY -1.23422 0.78325 0.94954 42 4ZZ -1.26638 0.73518 0.90272 43 4XY 0.02489 0.13532 -0.01295 44 4XZ -0.01563 -0.10166 0.05380 45 4YZ -0.01567 -0.04112 -0.05341 46 4 C 1S -0.02049 0.23404 -0.39688 47 2S 0.11365 -1.15183 1.98514 48 2PX 0.06401 -0.01929 -0.00195 49 2PY -0.03379 0.02897 0.01154 50 2PZ -0.00184 0.02543 -0.06803 51 3S 0.06491 -1.55624 3.42899 52 3PX -0.15537 0.07743 0.12055 53 3PY 0.11209 -0.17632 -0.07503 54 3PZ 0.02142 -0.04183 0.13153 55 4XX 0.02056 0.84073 -1.61470 56 4YY -0.17100 0.95224 -1.58521 57 4ZZ -0.07524 0.85584 -1.43946 58 4XY -0.06948 0.04293 0.01876 59 4XZ 0.09547 -0.06161 -0.02654 60 4YZ -0.05228 0.04308 0.00962 61 5 C 1S 0.08433 -0.07940 0.12227 62 2S -0.44875 0.48631 -0.71743 63 2PX 0.02574 -0.03586 0.03706 64 2PY 0.00207 -0.02172 0.03828 65 2PZ -0.00201 0.01267 -0.02073 66 3S -0.52765 0.68532 -1.31167 67 3PX -0.06837 0.07628 -0.20346 68 3PY 0.06618 0.02465 -0.18537 69 3PZ -0.02418 -0.00918 0.07803 70 4XX 0.30355 -0.35100 0.56278 71 4YY 0.34528 -0.36593 0.54404 72 4ZZ 0.31453 -0.29620 0.43368 73 4XY 0.02296 -0.08362 0.11285 74 4XZ -0.02377 0.04507 -0.04071 75 4YZ 0.00445 0.02258 -0.05165 76 6 H 1S -0.00638 -0.00326 0.00398 77 2S 0.03028 -0.06717 0.15166 78 7 H 1S -0.02111 0.00490 0.01543 79 2S 0.17535 -0.13204 0.12658 80 8 H 1S -0.01238 0.00094 0.02227 81 2S 0.12169 -0.10116 0.10146 82 9 C 1S 0.19258 -0.12878 0.10029 83 2S -0.99632 0.65790 -0.64106 84 2PX 0.02900 -0.01908 0.00330 85 2PY -0.03326 0.05198 -0.03528 86 2PZ -0.00059 0.00613 -0.03364 87 3S -1.22137 1.18135 -1.13497 88 3PX -0.11206 0.11858 -0.03150 89 3PY 0.04332 -0.21209 0.18231 90 3PZ -0.04296 -0.00364 0.13868 91 4XX 0.70364 -0.45810 0.39009 92 4YY 0.74172 -0.58399 0.54778 93 4ZZ 0.71517 -0.45860 0.38162 94 4XY 0.00536 0.01502 -0.05939 95 4XZ -0.01439 0.02443 -0.01568 96 4YZ 0.01265 -0.05405 0.09404 97 10 H 1S -0.02737 -0.00195 0.00930 98 2S 0.14159 -0.09086 0.16111 99 11 H 1S -0.02204 -0.02790 0.00850 100 2S 0.26566 -0.16058 0.06330 101 12 H 1S -0.03268 0.00051 0.01025 102 2S 0.28494 -0.13058 0.14279 103 13 H 1S 0.00882 -0.02272 -0.02680 104 2S -0.00248 0.30147 -0.44936 105 14 H 1S 0.05228 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0.70403 64 2PY 0.70460 65 2PZ 0.70990 66 3S 0.63653 67 3PX 0.31906 68 3PY 0.32181 69 3PZ 0.34822 70 4XX 0.00299 71 4YY 0.00329 72 4ZZ 0.00687 73 4XY 0.00601 74 4XZ 0.00409 75 4YZ 0.00433 76 6 H 1S 0.52739 77 2S 0.33440 78 7 H 1S 0.52757 79 2S 0.33389 80 8 H 1S 0.52654 81 2S 0.33571 82 9 C 1S 1.99191 83 2S 0.67739 84 2PX 0.71206 85 2PY 0.70067 86 2PZ 0.70710 87 3S 0.63685 88 3PX 0.34777 89 3PY 0.29912 90 3PZ 0.34428 91 4XX 0.00495 92 4YY -0.00098 93 4ZZ 0.00693 94 4XY 0.00947 95 4XZ 0.00300 96 4YZ 0.00402 97 10 H 1S 0.52725 98 2S 0.33393 99 11 H 1S 0.52631 100 2S 0.33676 101 12 H 1S 0.52821 102 2S 0.32755 103 13 H 1S 0.53484 104 2S 0.34655 105 14 H 1S 0.53189 106 2S 0.34467 107 15 H 1S 0.53066 108 2S 0.34737 109 16 H 1S 0.53239 110 2S 0.33290 111 17 H 1S 0.53119 112 2S 0.33996 113 18 H 1S 0.52718 114 2S 0.33205 115 19 H 1S 0.52688 116 2S 0.33190 117 20 H 1S 0.52699 118 2S 0.33221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067188 0.370605 -0.041780 0.003571 -0.000134 0.000002 2 C 0.370605 4.959469 0.386882 -0.032838 0.004019 -0.000140 3 C -0.041780 0.386882 5.008524 0.390313 -0.046645 0.004711 4 C 0.003571 -0.032838 0.390313 4.835311 0.378420 -0.028373 5 C -0.000134 0.004019 -0.046645 0.378420 5.110829 0.367905 6 H 0.000002 -0.000140 0.004711 -0.028373 0.367905 0.583113 7 H -0.000003 0.000006 -0.004300 -0.029792 0.369593 -0.030311 8 H 0.000000 0.000016 -0.006004 -0.033991 0.371724 -0.032057 9 C 0.000146 -0.004314 -0.048020 0.381005 -0.054416 -0.003676 10 H 0.000000 0.000108 0.004897 -0.029951 -0.004511 0.004376 11 H -0.000027 -0.000363 -0.005929 -0.034868 -0.005183 -0.000224 12 H -0.000095 0.001948 -0.004597 -0.028846 0.005123 -0.000045 13 H 0.000029 -0.005547 -0.048835 0.378602 -0.046113 -0.003429 14 H -0.003840 -0.042123 0.369066 -0.037505 -0.004859 0.000029 15 H -0.002851 -0.040513 0.364763 -0.037629 -0.003943 -0.000087 16 H -0.038311 0.376790 -0.037838 -0.004660 0.000014 0.000003 17 H -0.038747 0.376302 -0.041819 -0.003602 0.000073 0.000000 18 H 0.371479 -0.027666 0.004067 -0.000125 0.000002 0.000000 19 H 0.377403 -0.034891 -0.004292 0.000058 0.000001 0.000000 20 H 0.377157 -0.034717 -0.004657 -0.000018 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.000003 0.000000 0.000146 0.000000 -0.000027 -0.000095 2 C 0.000006 0.000016 -0.004314 0.000108 -0.000363 0.001948 3 C -0.004300 -0.006004 -0.048020 0.004897 -0.005929 -0.004597 4 C -0.029792 -0.033991 0.381005 -0.029951 -0.034868 -0.028846 5 C 0.369593 0.371724 -0.054416 -0.004511 -0.005183 0.005123 6 H -0.030311 -0.032057 -0.003676 0.004376 -0.000224 -0.000045 7 H 0.581130 -0.031667 0.005297 -0.000016 -0.000049 -0.000185 8 H -0.031667 0.584714 -0.005533 -0.000223 0.004872 -0.000038 9 C 0.005297 -0.005533 5.111876 0.370014 0.371246 0.370405 10 H -0.000016 -0.000223 0.370014 0.582304 -0.031873 -0.030445 11 H -0.000049 0.004872 0.371246 -0.031873 0.585208 -0.031813 12 H -0.000185 -0.000038 0.370405 -0.030445 -0.031813 0.574238 13 H -0.003334 0.005885 -0.048674 -0.003170 0.005947 -0.003417 14 H 0.005363 -0.000290 0.005679 -0.000170 -0.000008 -0.000044 15 H -0.000270 0.004837 -0.008247 -0.000037 0.005747 -0.000022 16 H 0.000001 0.000002 0.002452 -0.000090 0.000309 0.003126 17 H -0.000004 0.000009 -0.000692 -0.000030 0.000079 0.000454 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000005 19 H 0.000000 -0.000001 -0.000012 0.000000 0.000001 0.000008 20 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000001 13 14 15 16 17 18 1 C 0.000029 -0.003840 -0.002851 -0.038311 -0.038747 0.371479 2 C -0.005547 -0.042123 -0.040513 0.376790 0.376302 -0.027666 3 C -0.048835 0.369066 0.364763 -0.037838 -0.041819 0.004067 4 C 0.378602 -0.037505 -0.037629 -0.004660 -0.003602 -0.000125 5 C -0.046113 -0.004859 -0.003943 0.000014 0.000073 0.000002 6 H -0.003429 0.000029 -0.000087 0.000003 0.000000 0.000000 7 H -0.003334 0.005363 -0.000270 0.000001 -0.000004 0.000000 8 H 0.005885 -0.000290 0.004837 0.000002 0.000009 0.000000 9 C -0.048674 0.005679 -0.008247 0.002452 -0.000692 0.000004 10 H -0.003170 -0.000170 -0.000037 -0.000090 -0.000030 0.000000 11 H 0.005947 -0.000008 0.005747 0.000309 0.000079 0.000000 12 H -0.003417 -0.000044 -0.000022 0.003126 0.000454 0.000005 13 H 0.644447 -0.003560 0.006607 -0.000272 0.006206 0.000000 14 H -0.003560 0.622516 -0.039712 0.005898 -0.004920 0.000009 15 H 0.006607 -0.039712 0.624754 -0.005703 0.006070 -0.000048 16 H -0.000272 0.005898 -0.005703 0.605810 -0.040379 -0.002537 17 H 0.006206 -0.004920 0.006070 -0.040379 0.614121 -0.002679 18 H 0.000000 0.000009 -0.000048 -0.002537 -0.002679 0.579523 19 H 0.000009 -0.000400 0.004692 -0.004521 0.005277 -0.031419 20 H 0.000002 0.005435 -0.000378 0.005194 -0.004562 -0.031377 19 20 1 C 0.377403 0.377157 2 C -0.034891 -0.034717 3 C -0.004292 -0.004657 4 C 0.000058 -0.000018 5 C 0.000001 -0.000005 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H -0.000001 0.000000 9 C -0.000012 0.000001 10 H 0.000000 0.000000 11 H 0.000001 0.000000 12 H 0.000008 0.000001 13 H 0.000009 0.000002 14 H -0.000400 0.005435 15 H 0.004692 -0.000378 16 H -0.004521 0.005194 17 H 0.005277 -0.004562 18 H -0.031419 -0.031377 19 H 0.579786 -0.032921 20 H -0.032921 0.580044 Mulliken charges: 1 1 C -0.441792 2 C -0.253031 3 C -0.238504 4 C -0.065081 5 C -0.441895 6 H 0.138204 7 H 0.138542 8 H 0.137747 9 C -0.444542 10 H 0.138818 11 H 0.136928 12 H 0.144240 13 H 0.118618 14 H 0.123436 15 H 0.121971 16 H 0.134713 17 H 0.128844 18 H 0.140763 19 H 0.141220 20 H 0.140801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019008 2 C 0.010526 3 C 0.006903 4 C 0.053537 5 C -0.027402 9 C -0.024555 Electronic spatial extent (au): = 908.5869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0155 Y= 0.0334 Z= -0.0785 Tot= 0.0867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1045 YY= -41.7326 ZZ= -41.1462 XY= 0.0401 XZ= 0.0417 YZ= 0.1562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4433 YY= -0.0715 ZZ= 0.5149 XY= 0.0401 XZ= 0.0417 YZ= 0.1562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6547 YYY= -0.7561 ZZZ= 0.8670 XYY= 1.5375 XXY= 1.9096 XXZ= -1.5428 XZZ= 0.0316 YZZ= -0.1043 YYZ= -1.1234 XYZ= 0.3619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.2661 YYYY= -249.7241 ZZZZ= -96.9830 XXXY= -0.0787 XXXZ= 0.9956 YYYX= 0.8413 YYYZ= 1.4520 ZZZX= -0.3742 ZZZY= -0.2547 XXYY= -195.5444 XXZZ= -168.0336 YYZZ= -59.5513 XXYZ= -0.6011 YYXZ= 0.2221 ZZXY= 0.1394 N-N= 2.525590928536D+02 E-N=-1.052037352903D+03 KE= 2.346280940774D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.183080 15.888651 2 O -10.175781 15.885210 3 O -10.172462 15.885368 4 O -10.170162 15.882761 5 O -10.168111 15.883115 6 O -10.168098 15.881950 7 O -0.805497 1.302941 8 O -0.755190 1.342733 9 O -0.676227 1.325761 10 O -0.669282 1.372506 11 O -0.587973 1.329390 12 O -0.551593 1.199951 13 O -0.466034 0.890594 14 O -0.439506 0.941126 15 O -0.433818 0.969323 16 O -0.412034 1.031865 17 O -0.391986 1.046810 18 O -0.377641 1.009703 19 O -0.373986 1.085553 20 O -0.359339 1.135850 21 O -0.343333 1.153519 22 O -0.329246 1.122889 23 O -0.314434 1.112369 24 O -0.311385 1.244330 25 O -0.304438 1.389779 26 V 0.087406 0.895232 27 V 0.110803 0.943456 28 V 0.123720 0.855922 29 V 0.130371 0.937764 30 V 0.149927 0.985140 31 V 0.158665 1.098390 32 V 0.164753 0.962057 33 V 0.169780 1.052095 34 V 0.179410 1.034213 35 V 0.186624 0.986199 36 V 0.194521 0.976456 37 V 0.199005 0.986884 38 V 0.217253 1.039385 39 V 0.220564 1.034983 40 V 0.237425 1.569499 41 V 0.251876 1.406407 42 V 0.267647 1.531550 43 V 0.274482 1.392086 44 V 0.286831 1.522372 45 V 0.495713 1.657156 46 V 0.512931 1.707534 47 V 0.521530 1.815180 48 V 0.524506 1.746851 49 V 0.536578 1.712002 50 V 0.561045 1.698092 51 V 0.583597 1.907477 52 V 0.630403 2.371889 53 V 0.657264 2.464918 54 V 0.678158 2.630128 55 V 0.691674 2.186037 56 V 0.718657 2.284272 57 V 0.729857 2.352870 58 V 0.744864 2.331192 59 V 0.807496 2.500884 60 V 0.815593 2.524121 61 V 0.856693 2.515908 62 V 0.869230 2.596178 63 V 0.886357 2.521870 64 V 0.899552 2.577653 65 V 0.903121 2.529267 66 V 0.907454 2.600658 67 V 0.916720 2.377498 68 V 0.922427 2.463137 69 V 0.942861 2.565732 70 V 0.953166 2.580215 71 V 0.968719 2.612758 72 V 0.970290 2.603366 73 V 0.972694 2.150658 74 V 0.998293 2.573704 75 V 1.011225 2.424511 76 V 1.034424 2.454913 77 V 1.103125 2.201378 78 V 1.276534 2.331288 79 V 1.408849 2.538522 80 V 1.433158 2.586678 81 V 1.444831 2.420003 82 V 1.463222 2.423096 83 V 1.547254 2.737985 84 V 1.612350 2.622135 85 V 1.693154 2.867145 86 V 1.734341 2.911071 87 V 1.790576 3.037768 88 V 1.839866 2.966412 89 V 1.845040 3.065295 90 V 1.910051 3.295630 91 V 1.934133 3.183335 92 V 1.966186 3.303064 93 V 1.983926 3.241942 94 V 2.003179 3.322156 95 V 2.020557 3.321743 96 V 2.040779 3.342521 97 V 2.101405 3.404714 98 V 2.139705 3.447491 99 V 2.211224 3.553088 100 V 2.241580 3.593495 101 V 2.249202 3.606774 102 V 2.262976 3.618230 103 V 2.333683 3.691872 104 V 2.357290 3.708303 105 V 2.378763 3.725169 106 V 2.448211 3.837129 107 V 2.518049 4.065502 108 V 2.532916 3.874563 109 V 2.592752 4.175197 110 V 2.687856 4.275988 111 V 2.768579 4.312849 112 V 2.801635 4.341052 113 V 4.123688 10.165649 114 V 4.215043 10.255131 115 V 4.291331 10.295744 116 V 4.338199 10.350575 117 V 4.468841 10.403815 118 V 4.593798 10.491525 Total kinetic energy from orbitals= 2.346280940774D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113991/Gau-8790.EIn" output file "/scratch/webmo-13362/113991/Gau-8790.EOu" message file "/scratch/webmo-13362/113991/Gau-8790.EMs" fchk file "/scratch/webmo-13362/113991/Gau-8790.EFC" mat. el file "/scratch/webmo-13362/113991/Gau-8790.EUF" Writing Wrt12E file "/scratch/webmo-13362/113991/Gau-8790.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 2-methylpentane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.17014 2 C 1 s Val( 2s) 1.10615 -0.17632 3 C 1 s Ryd( 3s) 0.00029 1.28529 4 C 1 s Ryd( 4s) 0.00003 4.25173 5 C 1 px Val( 2p) 1.12019 -0.05051 6 C 1 px Ryd( 3p) 0.00126 0.62276 7 C 1 py Val( 2p) 1.21510 -0.06694 8 C 1 py Ryd( 3p) 0.00131 0.66167 9 C 1 pz Val( 2p) 1.22304 -0.06844 10 C 1 pz Ryd( 3p) 0.00108 0.65320 11 C 1 dxy Ryd( 3d) 0.00091 2.09728 12 C 1 dxz Ryd( 3d) 0.00038 1.94359 13 C 1 dyz Ryd( 3d) 0.00052 1.93677 14 C 1 dx2y2 Ryd( 3d) 0.00089 2.07530 15 C 1 dz2 Ryd( 3d) 0.00148 2.19159 16 C 2 s Cor( 1s) 2.00000 -10.17575 17 C 2 s Val( 2s) 1.03848 -0.15124 18 C 2 s Ryd( 3s) 0.00072 1.39544 19 C 2 s Ryd( 4s) 0.00004 4.33538 20 C 2 px Val( 2p) 1.03302 -0.03304 21 C 2 px Ryd( 3p) 0.00154 0.70825 22 C 2 py Val( 2p) 1.16821 -0.05577 23 C 2 py Ryd( 3p) 0.00142 0.69510 24 C 2 pz Val( 2p) 1.20521 -0.06356 25 C 2 pz Ryd( 3p) 0.00222 0.76952 26 C 2 dxy Ryd( 3d) 0.00061 2.16106 27 C 2 dxz Ryd( 3d) 0.00037 2.00044 28 C 2 dyz Ryd( 3d) 0.00050 1.97409 29 C 2 dx2y2 Ryd( 3d) 0.00106 2.14127 30 C 2 dz2 Ryd( 3d) 0.00154 2.21982 31 C 3 s Cor( 1s) 2.00000 -10.17244 32 C 3 s Val( 2s) 1.03378 -0.14524 33 C 3 s Ryd( 3s) 0.00099 1.44253 34 C 3 s Ryd( 4s) 0.00004 4.31345 35 C 3 px Val( 2p) 1.03584 -0.03133 36 C 3 px Ryd( 3p) 0.00238 0.76578 37 C 3 py Val( 2p) 1.17189 -0.05864 38 C 3 py Ryd( 3p) 0.00264 0.79147 39 C 3 pz Val( 2p) 1.20228 -0.06377 40 C 3 pz Ryd( 3p) 0.00259 0.81884 41 C 3 dxy Ryd( 3d) 0.00065 2.15012 42 C 3 dxz Ryd( 3d) 0.00039 2.03040 43 C 3 dyz Ryd( 3d) 0.00041 1.96434 44 C 3 dx2y2 Ryd( 3d) 0.00109 2.16646 45 C 3 dz2 Ryd( 3d) 0.00161 2.22219 46 C 4 s Cor( 1s) 2.00000 -10.18305 47 C 4 s Val( 2s) 0.97859 -0.13216 48 C 4 s Ryd( 3s) 0.00071 1.52810 49 C 4 s Ryd( 4s) 0.00005 4.39147 50 C 4 px Val( 2p) 1.03511 -0.03414 51 C 4 px Ryd( 3p) 0.00155 0.74402 52 C 4 py Val( 2p) 1.03607 -0.03510 53 C 4 py Ryd( 3p) 0.00186 0.74963 54 C 4 pz Val( 2p) 1.19057 -0.06140 55 C 4 pz Ryd( 3p) 0.00283 0.86326 56 C 4 dxy Ryd( 3d) 0.00080 2.23112 57 C 4 dxz Ryd( 3d) 0.00039 2.02558 58 C 4 dyz Ryd( 3d) 0.00041 2.03177 59 C 4 dx2y2 Ryd( 3d) 0.00072 2.17361 60 C 4 dz2 Ryd( 3d) 0.00161 2.24213 61 C 5 s Cor( 1s) 2.00000 -10.16809 62 C 5 s Val( 2s) 1.10184 -0.17223 63 C 5 s Ryd( 3s) 0.00040 1.37865 64 C 5 s Ryd( 4s) 0.00002 4.18852 65 C 5 px Val( 2p) 1.16247 -0.05792 66 C 5 px Ryd( 3p) 0.00164 0.67002 67 C 5 py Val( 2p) 1.16993 -0.05948 68 C 5 py Ryd( 3p) 0.00177 0.66891 69 C 5 pz Val( 2p) 1.22808 -0.06994 70 C 5 pz Ryd( 3p) 0.00130 0.67408 71 C 5 dxy Ryd( 3d) 0.00071 2.12155 72 C 5 dxz Ryd( 3d) 0.00047 1.95738 73 C 5 dyz Ryd( 3d) 0.00052 1.96167 74 C 5 dx2y2 Ryd( 3d) 0.00110 2.06582 75 C 5 dz2 Ryd( 3d) 0.00144 2.18484 76 H 6 s Val( 1s) 0.76879 0.10716 77 H 6 s Ryd( 2s) 0.00090 0.67465 78 H 7 s Val( 1s) 0.76973 0.10689 79 H 7 s Ryd( 2s) 0.00086 0.67921 80 H 8 s Val( 1s) 0.77547 0.10186 81 H 8 s Ryd( 2s) 0.00123 0.68425 82 C 9 s Cor( 1s) 2.00000 -10.16808 83 C 9 s Val( 2s) 1.10135 -0.17187 84 C 9 s Ryd( 3s) 0.00045 1.35987 85 C 9 s Ryd( 4s) 0.00002 4.18802 86 C 9 px Val( 2p) 1.23022 -0.07046 87 C 9 px Ryd( 3p) 0.00204 0.73565 88 C 9 py Val( 2p) 1.11852 -0.04955 89 C 9 py Ryd( 3p) 0.00145 0.61749 90 C 9 pz Val( 2p) 1.21719 -0.06820 91 C 9 pz Ryd( 3p) 0.00121 0.66337 92 C 9 dxy Ryd( 3d) 0.00111 2.10302 93 C 9 dxz Ryd( 3d) 0.00045 1.93028 94 C 9 dyz Ryd( 3d) 0.00039 1.96892 95 C 9 dx2y2 Ryd( 3d) 0.00074 2.08628 96 C 9 dz2 Ryd( 3d) 0.00155 2.19603 97 H 10 s Val( 1s) 0.76838 0.10674 98 H 10 s Ryd( 2s) 0.00088 0.67654 99 H 11 s Val( 1s) 0.77597 0.10094 100 H 11 s Ryd( 2s) 0.00127 0.68446 101 H 12 s Val( 1s) 0.76922 0.10983 102 H 12 s Ryd( 2s) 0.00070 0.71268 103 H 13 s Val( 1s) 0.76492 0.11205 104 H 13 s Ryd( 2s) 0.00219 0.68573 105 H 14 s Val( 1s) 0.77029 0.10591 106 H 14 s Ryd( 2s) 0.00164 0.70227 107 H 15 s Val( 1s) 0.77493 0.10229 108 H 15 s Ryd( 2s) 0.00192 0.69852 109 H 16 s Val( 1s) 0.77171 0.10971 110 H 16 s Ryd( 2s) 0.00142 0.71966 111 H 17 s Val( 1s) 0.77269 0.10592 112 H 17 s Ryd( 2s) 0.00166 0.68457 113 H 18 s Val( 1s) 0.76726 0.10842 114 H 18 s Ryd( 2s) 0.00079 0.66105 115 H 19 s Val( 1s) 0.77445 0.10383 116 H 19 s Ryd( 2s) 0.00106 0.67489 117 H 20 s Val( 1s) 0.77484 0.10366 118 H 20 s Ryd( 2s) 0.00107 0.67623 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67261 2.00000 4.66447 0.00814 6.67261 C 2 -0.45493 2.00000 4.44492 0.01001 6.45493 C 3 -0.45657 2.00000 4.44379 0.01279 6.45657 C 4 -0.25127 2.00000 4.24034 0.01092 6.25127 C 5 -0.67170 2.00000 4.66232 0.00938 6.67170 H 6 0.23031 0.00000 0.76879 0.00090 0.76969 H 7 0.22941 0.00000 0.76973 0.00086 0.77059 H 8 0.22331 0.00000 0.77547 0.00123 0.77669 C 9 -0.67670 2.00000 4.66728 0.00942 6.67670 H 10 0.23074 0.00000 0.76838 0.00088 0.76926 H 11 0.22276 0.00000 0.77597 0.00127 0.77724 H 12 0.23008 0.00000 0.76922 0.00070 0.76992 H 13 0.23289 0.00000 0.76492 0.00219 0.76711 H 14 0.22807 0.00000 0.77029 0.00164 0.77193 H 15 0.22316 0.00000 0.77493 0.00192 0.77684 H 16 0.22687 0.00000 0.77171 0.00142 0.77313 H 17 0.22565 0.00000 0.77269 0.00166 0.77435 H 18 0.23195 0.00000 0.76726 0.00079 0.76805 H 19 0.22450 0.00000 0.77445 0.00106 0.77550 H 20 0.22409 0.00000 0.77484 0.00107 0.77591 ==================================================================== * Total * 0.00000 11.99998 37.92176 0.07825 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.92176 ( 99.7941% of 38) Natural Minimal Basis 49.92175 ( 99.8435% of 50) Natural Rydberg Basis 0.07825 ( 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( 3.41)3p( 0.01) C 3 [core]2s( 1.03)2p( 3.41)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 5 [core]2s( 1.10)2p( 3.56) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.78) C 9 [core]2s( 1.10)2p( 3.57) H 10 1s( 0.77) H 11 1s( 0.78) H 12 1s( 0.77) H 13 1s( 0.76) 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 49.73774 0.26226 6 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.73776 ( 99.310% of 38) ================== ============================= Total Lewis 49.73774 ( 99.475% of 50) ----------------------------------------------------- Valence non-Lewis 0.20949 ( 0.419% of 50) Rydberg non-Lewis 0.05277 ( 0.106% of 50) ================== ============================= Total non-Lewis 0.26226 ( 0.525% 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 9 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. (1.99017) BD ( 1) C 1- C 2 ( 49.67%) 0.7047* C 1 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5370 -0.0098 -0.0030 -0.7405 -0.0003 0.3161 0.0102 -0.2503 -0.0067 -0.0127 0.0099 -0.0042 0.0124 -0.0084 ( 50.33%) 0.7095* C 2 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) 0.0000 0.5214 -0.0134 -0.0014 0.7468 0.0130 -0.3239 0.0069 0.2542 -0.0039 -0.0129 0.0102 -0.0047 0.0113 -0.0080 8. (1.99069) BD ( 1) C 1- H 18 ( 61.61%) 0.7849* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 0.4889 0.0007 0.0009 0.6602 0.0032 0.4964 -0.0102 -0.2788 0.0068 0.0219 -0.0123 -0.0095 0.0060 -0.0102 ( 38.39%) 0.6196* H 18 s(100.00%) 1.0000 0.0004 9. (1.99123) BD ( 1) C 1- H 19 ( 61.35%) 0.7833* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4860 0.0038 0.0009 0.0397 0.0147 -0.0416 -0.0031 0.8714 -0.0021 -0.0003 0.0019 -0.0024 0.0002 0.0295 ( 38.65%) 0.6217* H 19 s(100.00%) 1.0000 0.0013 10. (1.99131) BD ( 1) C 1- H 20 ( 61.34%) 0.7832* C 1 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4861 0.0037 0.0009 0.1141 0.0143 -0.8066 0.0016 -0.3146 0.0050 -0.0058 -0.0020 0.0171 -0.0214 -0.0091 ( 38.66%) 0.6218* H 20 s(100.00%) 1.0000 0.0013 11. (1.98554) BD ( 1) C 2- C 3 ( 49.86%) 0.7061* C 2 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) 0.0000 0.5254 -0.0082 -0.0016 -0.6594 -0.0024 -0.4674 -0.0022 0.2647 0.0016 0.0163 -0.0092 -0.0070 0.0054 -0.0078 ( 50.14%) 0.7081* C 3 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0122 -0.0021 0.6491 0.0074 0.4814 -0.0001 -0.2639 -0.0010 0.0165 -0.0093 -0.0064 0.0051 -0.0079 12. (1.98133) BD ( 1) C 2- H 16 ( 61.50%) 0.7842* C 2 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 0.4768 0.0089 0.0013 -0.0802 0.0054 0.8203 -0.0022 0.3037 -0.0133 -0.0041 -0.0016 0.0169 -0.0222 -0.0096 ( 38.50%) 0.6205* H 16 s(100.00%) 1.0000 0.0023 13. (1.98163) BD ( 1) C 2- H 17 ( 61.46%) 0.7840* C 2 s( 22.48%)p 3.45( 77.43%)d 0.00( 0.09%) 0.0000 0.4740 0.0098 0.0013 -0.0103 0.0043 0.0491 0.0118 -0.8784 0.0080 0.0001 0.0007 -0.0026 0.0002 0.0298 ( 38.54%) 0.6208* H 17 s(100.00%) 1.0000 0.0028 14. (1.97912) BD ( 1) C 3- C 4 ( 49.90%) 0.7064* C 3 s( 28.10%)p 2.56( 71.85%)d 0.00( 0.05%) 0.0000 0.5300 -0.0073 -0.0023 -0.7498 -0.0005 0.2781 -0.0076 -0.2809 -0.0030 -0.0111 0.0113 -0.0040 0.0130 -0.0074 ( 50.10%) 0.7078* C 4 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5151 -0.0043 -0.0008 0.7680 0.0002 -0.2482 -0.0078 0.2875 -0.0070 -0.0101 0.0116 -0.0039 0.0133 -0.0071 15. (1.98138) BD ( 1) C 3- H 14 ( 61.55%) 0.7845* C 3 s( 22.20%)p 3.50( 77.71%)d 0.00( 0.09%) 0.0000 0.4711 0.0074 0.0020 0.1253 0.0001 -0.8301 0.0032 -0.2686 0.0142 -0.0070 -0.0024 0.0152 -0.0224 -0.0110 ( 38.45%) 0.6201* H 14 s(100.00%) 1.0000 0.0026 16. (1.98153) BD ( 1) C 3- H 15 ( 61.39%) 0.7835* C 3 s( 22.05%)p 3.53( 77.85%)d 0.00( 0.09%) 0.0000 0.4695 0.0082 0.0020 -0.0062 0.0039 -0.0203 -0.0134 0.8820 -0.0037 0.0002 -0.0005 -0.0013 0.0004 0.0302 ( 38.61%) 0.6213* H 15 s(100.00%) 1.0000 0.0034 17. (1.98405) BD ( 1) C 4- C 5 ( 50.51%) 0.7107* C 4 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.05%) 0.0000 0.5095 -0.0074 -0.0010 -0.6060 -0.0052 -0.5725 -0.0036 0.2115 -0.0138 0.0178 -0.0071 -0.0066 0.0009 -0.0089 ( 49.49%) 0.7035* C 5 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) 0.0000 0.5401 -0.0052 -0.0039 0.5933 -0.0016 0.5606 0.0008 -0.2034 -0.0099 0.0185 -0.0064 -0.0061 0.0010 -0.0095 18. (1.98457) BD ( 1) C 4- C 9 ( 50.34%) 0.7095* C 4 s( 25.93%)p 2.85( 74.02%)d 0.00( 0.05%) 0.0000 0.5091 -0.0070 -0.0008 -0.2027 -0.0053 0.7794 0.0104 0.3024 -0.0096 -0.0084 -0.0036 0.0123 -0.0142 -0.0070 ( 49.66%) 0.7047* C 9 s( 29.06%)p 2.44( 70.88%)d 0.00( 0.05%) 0.0000 0.5391 -0.0048 -0.0038 0.2123 -0.0014 -0.7605 0.0013 -0.2922 -0.0096 -0.0090 -0.0032 0.0122 -0.0148 -0.0074 19. (1.97129) BD ( 1) C 4- H 13 ( 61.85%) 0.7864* C 4 s( 21.60%)p 3.63( 78.31%)d 0.00( 0.09%) 0.0000 0.4644 0.0161 0.0023 0.0353 -0.0051 0.0489 -0.0011 -0.8828 0.0136 0.0001 -0.0020 -0.0027 0.0000 0.0301 ( 38.15%) 0.6177* H 13 s(100.00%) 1.0000 0.0041 20. (1.99075) BD ( 1) C 5- H 6 ( 61.56%) 0.7846* C 5 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 0.4871 0.0001 0.0010 -0.7786 -0.0028 0.2423 -0.0143 -0.3110 0.0050 -0.0130 0.0161 -0.0053 0.0181 -0.0092 ( 38.44%) 0.6200* H 6 s(100.00%) 1.0000 0.0007 21. (1.99055) BD ( 1) C 5- H 7 ( 61.52%) 0.7843* C 5 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 0.4870 0.0003 0.0010 0.1894 -0.0149 -0.7873 -0.0025 -0.3256 0.0049 -0.0104 -0.0045 0.0172 -0.0194 -0.0087 ( 38.48%) 0.6204* H 7 s(100.00%) 1.0000 0.0006 22. (1.99107) BD ( 1) C 5- H 8 ( 61.33%) 0.7831* C 5 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 0.4832 0.0031 0.0013 -0.0689 -0.0133 -0.0771 -0.0121 0.8687 -0.0011 0.0007 -0.0036 -0.0040 0.0000 0.0293 ( 38.67%) 0.6219* H 8 s(100.00%) 1.0000 0.0017 23. (1.99026) BD ( 1) C 9- H 10 ( 61.57%) 0.7847* C 9 s( 23.66%)p 3.22( 76.25%)d 0.00( 0.09%) 0.0000 0.4864 0.0004 0.0011 -0.7895 0.0050 0.2352 0.0130 -0.2893 0.0064 -0.0121 0.0156 -0.0044 0.0191 -0.0099 ( 38.43%) 0.6199* H 10 s(100.00%) 1.0000 0.0006 24. (1.99101) BD ( 1) C 9- H 11 ( 61.30%) 0.7829* C 9 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 0.4826 0.0030 0.0013 -0.0237 -0.0048 -0.0009 0.0170 0.8748 0.0010 -0.0002 -0.0013 -0.0006 -0.0003 0.0298 ( 38.70%) 0.6221* H 11 s(100.00%) 1.0000 0.0017 25. (1.99030) BD ( 1) C 9- H 12 ( 61.54%) 0.7845* C 9 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 0.4893 -0.0004 0.0009 0.5743 -0.0112 0.6044 0.0092 -0.2537 0.0056 0.0234 -0.0100 -0.0103 -0.0011 -0.0111 ( 38.46%) 0.6202* H 12 s(100.00%) 1.0000 0.0004 ---------------- non-Lewis ---------------------------------------------------- 26. (0.00582) BD*( 1) C 1- C 2 ( 50.33%) 0.7095* C 1 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5370 -0.0098 -0.0030 -0.7405 -0.0003 0.3161 0.0102 -0.2503 -0.0067 -0.0127 0.0099 -0.0042 0.0124 -0.0084 ( 49.67%) -0.7047* C 2 s( 27.20%)p 2.67( 72.75%)d 0.00( 0.05%) 0.0000 0.5214 -0.0134 -0.0014 0.7468 0.0130 -0.3239 0.0069 0.2542 -0.0039 -0.0129 0.0102 -0.0047 0.0113 -0.0080 27. (0.00494) BD*( 1) C 1- H 18 ( 38.39%) 0.6196* C 1 s( 23.90%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0007 -0.0009 -0.6602 -0.0032 -0.4964 0.0102 0.2788 -0.0068 -0.0219 0.0123 0.0095 -0.0060 0.0102 ( 61.61%) -0.7849* H 18 s(100.00%) -1.0000 -0.0004 28. (0.00798) BD*( 1) C 1- H 19 ( 38.65%) 0.6217* C 1 s( 23.62%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0038 -0.0009 -0.0397 -0.0147 0.0416 0.0031 -0.8714 0.0021 0.0003 -0.0019 0.0024 -0.0002 -0.0295 ( 61.35%) -0.7833* H 19 s(100.00%) -1.0000 -0.0013 29. (0.00809) BD*( 1) C 1- H 20 ( 38.66%) 0.6218* C 1 s( 23.63%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 -0.4861 -0.0037 -0.0009 -0.1141 -0.0143 0.8066 -0.0016 0.3146 -0.0050 0.0058 0.0020 -0.0171 0.0214 0.0091 ( 61.34%) -0.7832* H 20 s(100.00%) -1.0000 -0.0013 30. (0.01376) BD*( 1) C 2- C 3 ( 50.14%) 0.7081* C 2 s( 27.61%)p 2.62( 72.34%)d 0.00( 0.05%) 0.0000 0.5254 -0.0082 -0.0016 -0.6594 -0.0024 -0.4674 -0.0022 0.2647 0.0016 0.0163 -0.0092 -0.0070 0.0054 -0.0078 ( 49.86%) -0.7061* C 3 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 -0.0122 -0.0021 0.6491 0.0074 0.4814 -0.0001 -0.2639 -0.0010 0.0165 -0.0093 -0.0064 0.0051 -0.0079 31. (0.01437) BD*( 1) C 2- H 16 ( 38.50%) 0.6205* C 2 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 -0.4768 -0.0089 -0.0013 0.0802 -0.0054 -0.8203 0.0022 -0.3037 0.0133 0.0041 0.0016 -0.0169 0.0222 0.0096 ( 61.50%) -0.7842* H 16 s(100.00%) -1.0000 -0.0023 32. (0.01461) BD*( 1) C 2- H 17 ( 38.54%) 0.6208* C 2 s( 22.48%)p 3.45( 77.43%)d 0.00( 0.09%) 0.0000 -0.4740 -0.0098 -0.0013 0.0103 -0.0043 -0.0491 -0.0118 0.8784 -0.0080 -0.0001 -0.0007 0.0026 -0.0002 -0.0298 ( 61.46%) -0.7840* H 17 s(100.00%) -1.0000 -0.0028 33. (0.02035) BD*( 1) C 3- C 4 ( 50.10%) 0.7078* C 3 s( 28.10%)p 2.56( 71.85%)d 0.00( 0.05%) 0.0000 0.5300 -0.0073 -0.0023 -0.7498 -0.0005 0.2781 -0.0076 -0.2809 -0.0030 -0.0111 0.0113 -0.0040 0.0130 -0.0074 ( 49.90%) -0.7064* C 4 s( 26.54%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0000 0.5151 -0.0043 -0.0008 0.7680 0.0002 -0.2482 -0.0078 0.2875 -0.0070 -0.0101 0.0116 -0.0039 0.0133 -0.0071 34. (0.01357) BD*( 1) C 3- H 14 ( 38.45%) 0.6201* C 3 s( 22.20%)p 3.50( 77.71%)d 0.00( 0.09%) 0.0000 -0.4711 -0.0074 -0.0020 -0.1253 -0.0001 0.8301 -0.0032 0.2686 -0.0142 0.0070 0.0024 -0.0152 0.0224 0.0110 ( 61.55%) -0.7845* H 14 s(100.00%) -1.0000 -0.0026 35. (0.01612) BD*( 1) C 3- H 15 ( 38.61%) 0.6213* C 3 s( 22.05%)p 3.53( 77.85%)d 0.00( 0.09%) 0.0000 -0.4695 -0.0082 -0.0020 0.0062 -0.0039 0.0203 0.0134 -0.8820 0.0037 -0.0002 0.0005 0.0013 -0.0004 -0.0302 ( 61.39%) -0.7835* H 15 s(100.00%) -1.0000 -0.0034 36. (0.01259) BD*( 1) C 4- C 5 ( 49.49%) 0.7035* C 4 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.05%) 0.0000 -0.5095 0.0074 0.0010 0.6060 0.0052 0.5725 0.0036 -0.2115 0.0138 -0.0178 0.0071 0.0066 -0.0009 0.0089 ( 50.51%) -0.7107* C 5 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) 0.0000 -0.5401 0.0052 0.0039 -0.5933 0.0016 -0.5606 -0.0008 0.2034 0.0099 -0.0185 0.0064 0.0061 -0.0010 0.0095 37. (0.01551) BD*( 1) C 4- C 9 ( 49.66%) 0.7047* C 4 s( 25.93%)p 2.85( 74.02%)d 0.00( 0.05%) 0.0000 -0.5091 0.0070 0.0008 0.2027 0.0053 -0.7794 -0.0104 -0.3024 0.0096 0.0084 0.0036 -0.0123 0.0142 0.0070 ( 50.34%) -0.7095* C 9 s( 29.06%)p 2.44( 70.88%)d 0.00( 0.05%) 0.0000 -0.5391 0.0048 0.0038 -0.2123 0.0014 0.7605 -0.0013 0.2922 0.0096 0.0090 0.0032 -0.0122 0.0148 0.0074 38. (0.02070) BD*( 1) C 4- H 13 ( 38.15%) 0.6177* C 4 s( 21.60%)p 3.63( 78.31%)d 0.00( 0.09%) 0.0000 -0.4644 -0.0161 -0.0023 -0.0353 0.0051 -0.0489 0.0011 0.8828 -0.0136 -0.0001 0.0020 0.0027 0.0000 -0.0301 ( 61.85%) -0.7864* H 13 s(100.00%) -1.0000 -0.0041 39. (0.00562) BD*( 1) C 5- H 6 ( 38.44%) 0.6200* C 5 s( 23.73%)p 3.21( 76.19%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0001 -0.0010 0.7786 0.0028 -0.2423 0.0143 0.3110 -0.0050 0.0130 -0.0161 0.0053 -0.0181 0.0092 ( 61.56%) -0.7846* H 6 s(100.00%) -1.0000 -0.0007 40. (0.00598) BD*( 1) C 5- H 7 ( 38.48%) 0.6204* C 5 s( 23.71%)p 3.21( 76.20%)d 0.00( 0.09%) 0.0000 -0.4870 -0.0003 -0.0010 -0.1894 0.0149 0.7873 0.0025 0.3256 -0.0049 0.0104 0.0045 -0.0172 0.0194 0.0087 ( 61.52%) -0.7843* H 7 s(100.00%) -1.0000 -0.0006 41. (0.00884) BD*( 1) C 5- H 8 ( 38.67%) 0.6219* C 5 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 -0.4832 -0.0031 -0.0013 0.0689 0.0133 0.0771 0.0121 -0.8687 0.0011 -0.0007 0.0036 0.0040 0.0000 -0.0293 ( 61.33%) -0.7831* H 8 s(100.00%) -1.0000 -0.0017 42. (0.00573) BD*( 1) C 9- H 10 ( 38.43%) 0.6199* C 9 s( 23.66%)p 3.22( 76.25%)d 0.00( 0.09%) 0.0000 -0.4864 -0.0004 -0.0011 0.7895 -0.0050 -0.2352 -0.0130 0.2893 -0.0064 0.0121 -0.0156 0.0044 -0.0191 0.0099 ( 61.57%) -0.7847* H 10 s(100.00%) -1.0000 -0.0006 43. (0.00881) BD*( 1) C 9- H 11 ( 38.70%) 0.6221* C 9 s( 23.29%)p 3.29( 76.62%)d 0.00( 0.09%) 0.0000 -0.4826 -0.0030 -0.0013 0.0237 0.0048 0.0009 -0.0170 -0.8748 -0.0010 0.0002 0.0013 0.0006 0.0003 -0.0298 ( 61.30%) -0.7829* H 11 s(100.00%) -1.0000 -0.0017 44. (0.00607) BD*( 1) C 9- H 12 ( 38.46%) 0.6202* C 9 s( 23.94%)p 3.17( 75.97%)d 0.00( 0.09%) 0.0000 -0.4893 0.0004 -0.0009 -0.5743 0.0112 -0.6044 -0.0092 0.2537 -0.0056 -0.0234 0.0100 0.0103 0.0011 0.0111 ( 61.54%) -0.7845* H 12 s(100.00%) -1.0000 -0.0004 45. (0.00198) RY ( 1) C 1 s( 1.92%)p44.68( 85.79%)d 6.40( 12.29%) 0.0000 -0.0086 0.1379 -0.0110 0.0127 0.5996 0.0160 0.6346 -0.0081 -0.3085 -0.2095 0.0941 -0.0424 -0.2386 0.1067 46. (0.00130) RY ( 2) C 1 s( 0.00%)p 1.00( 79.57%)d 0.26( 20.43%) 0.0000 -0.0005 0.0065 -0.0008 0.0018 0.0828 -0.0091 -0.4497 -0.0162 -0.7657 0.1527 0.2359 -0.1340 0.1242 0.3032 47. (0.00015) RY ( 3) C 1 s( 84.58%)p 0.02( 1.89%)d 0.16( 13.53%) 0.0000 0.0032 0.8699 -0.2985 -0.0023 -0.1182 -0.0037 0.0546 0.0019 -0.0437 0.0230 0.0175 0.0618 0.3293 -0.1491 48. (0.00008) RY ( 4) C 1 s( 7.17%)p12.82( 91.91%)d 0.13( 0.92%) 49. (0.00001) RY ( 5) C 1 s( 0.10%)p39.15( 3.82%)d99.99( 96.09%) 50. (0.00000) RY ( 6) C 1 s( 12.83%)p 0.83( 10.70%)d 5.96( 76.47%) 51. (0.00000) RY ( 7) C 1 s( 11.85%)p 0.40( 4.79%)d 7.04( 83.36%) 52. (0.00000) RY ( 8) C 1 s( 56.69%)p 0.11( 6.24%)d 0.65( 37.07%) 53. (0.00000) RY ( 9) C 1 s( 17.89%)p 0.01( 0.16%)d 4.58( 81.95%) 54. (0.00000) RY (10) C 1 s( 6.97%)p 2.22( 15.44%)d11.13( 77.59%) 55. (0.00279) RY ( 1) C 2 s( 0.14%)p99.99( 87.01%)d94.90( 12.85%) 0.0000 -0.0007 0.0365 -0.0045 -0.0012 0.0571 0.0150 0.4555 0.0252 0.8115 0.0357 0.0064 -0.1486 0.1374 0.2937 56. (0.00182) RY ( 2) C 2 s( 9.58%)p 8.45( 80.96%)d 0.99( 9.47%) 0.0000 -0.0028 0.3057 -0.0483 0.0015 0.7150 -0.0106 -0.4956 0.0023 0.2294 0.0338 -0.0709 -0.0517 -0.2862 0.0625 57. (0.00086) RY ( 3) C 2 s( 5.89%)p12.03( 70.80%)d 3.96( 23.31%) 0.0000 0.0106 0.2402 -0.0321 0.0067 -0.6384 -0.0095 -0.4669 0.0070 0.2869 -0.2688 0.1635 -0.0608 -0.3176 0.1718 58. (0.00020) RY ( 4) C 2 s( 0.02%)p 2.04( 0.03%)d99.99( 99.95%) 0.0000 -0.0003 0.0089 -0.0085 0.0007 0.0148 0.0007 -0.0094 0.0004 -0.0019 0.5690 0.8151 0.0666 -0.0837 0.0016 59. (0.00014) RY ( 5) C 2 s( 34.61%)p 0.17( 5.72%)d 1.72( 59.67%) 0.0000 0.0050 0.4255 -0.4061 0.0003 -0.0714 0.0107 -0.1987 -0.0061 0.1119 0.0358 0.0315 0.0630 0.6884 -0.3414 60. (0.00006) RY ( 6) C 2 s( 10.14%)p 1.93( 19.53%)d 6.94( 70.33%) 61. (0.00003) RY ( 7) C 2 s( 56.20%)p 0.29( 16.42%)d 0.49( 27.38%) 62. (0.00000) RY ( 8) C 2 s( 71.69%)p 0.09( 6.30%)d 0.31( 22.01%) 63. (0.00000) RY ( 9) C 2 s( 3.51%)p 1.56( 5.47%)d25.93( 91.02%) 64. (0.00000) RY (10) C 2 s( 8.21%)p 0.98( 8.06%)d10.19( 83.73%) 65. (0.00383) RY ( 1) C 3 s( 0.15%)p99.99( 91.36%)d57.15( 8.50%) 0.0000 -0.0048 0.0376 -0.0069 0.0065 0.2164 -0.0185 -0.6408 -0.0193 -0.6748 0.0566 0.0357 -0.0855 0.1617 0.2169 66. (0.00241) RY ( 2) C 3 s( 0.15%)p99.99( 93.68%)d39.86( 6.17%) 0.0000 -0.0026 0.0385 -0.0076 -0.0006 0.9259 0.0010 0.2809 0.0015 0.0248 -0.2045 0.1381 0.0173 0.0210 -0.0019 67. (0.00197) RY ( 3) C 3 s( 19.66%)p 3.34( 65.65%)d 0.75( 14.69%) 0.0000 0.0085 0.4424 -0.0282 -0.0011 -0.1783 0.0079 0.5581 -0.0087 -0.5596 -0.0831 -0.0274 -0.1001 -0.2906 0.2117 68. (0.00040) RY ( 4) C 3 s( 70.72%)p 0.14( 9.77%)d 0.28( 19.50%) 0.0000 0.0000 0.8287 -0.1430 0.0011 0.0407 0.0107 -0.2217 0.0003 0.2163 0.2282 0.2106 0.0898 0.0814 -0.2897 69. (0.00019) RY ( 5) C 3 s( 5.58%)p 0.02( 0.11%)d16.90( 94.31%) 0.0000 0.0011 0.1885 -0.1424 0.0024 -0.0180 -0.0060 0.0248 0.0031 -0.0118 -0.4329 -0.6935 -0.0999 0.4891 -0.1597 70. (0.00007) RY ( 6) C 3 s( 12.25%)p 1.81( 22.12%)d 5.36( 65.62%) 71. (0.00001) RY ( 7) C 3 s( 1.18%)p 5.47( 6.45%)d78.39( 92.37%) 72. (0.00001) RY ( 8) C 3 s( 36.58%)p 0.04( 1.38%)d 1.70( 62.04%) 73. (0.00000) RY ( 9) C 3 s( 10.81%)p 0.36( 3.91%)d 7.89( 85.28%) 74. (0.00000) RY (10) C 3 s( 42.89%)p 0.14( 5.87%)d 1.19( 51.24%) 75. (0.00324) RY ( 1) C 4 s( 6.69%)p12.30( 82.30%)d 1.65( 11.01%) 0.0000 0.0051 0.2575 -0.0233 -0.0070 -0.2854 -0.0019 -0.1901 0.0330 0.8392 -0.0485 0.0076 -0.0330 -0.0093 0.3264 76. (0.00188) RY ( 2) C 4 s( 0.11%)p99.99( 90.08%)d88.39( 9.81%) 0.0000 0.0066 0.0306 0.0114 0.0044 0.4442 -0.0041 0.7904 0.0098 0.2805 0.2409 -0.0671 -0.0716 0.1089 0.1365 77. (0.00130) RY ( 3) C 4 s( 0.16%)p99.99( 89.96%)d60.99( 9.88%) 0.0000 0.0065 0.0394 0.0047 -0.0002 0.7863 0.0041 -0.5164 0.0049 0.1208 0.1349 -0.1557 0.0960 -0.2047 0.0724 78. (0.00035) RY ( 4) C 4 s( 0.54%)p 5.91( 3.20%)d99.99( 96.26%) 0.0000 -0.0004 0.0727 -0.0112 0.0129 -0.1140 -0.0090 0.1356 -0.0002 -0.0200 0.2242 0.2305 -0.1838 -0.9074 -0.0439 79. (0.00030) RY ( 5) C 4 s( 0.25%)p10.71( 2.63%)d99.99( 97.12%) 0.0000 -0.0006 0.0381 -0.0317 0.0033 -0.1001 0.0109 -0.1239 0.0000 -0.0284 0.7460 0.4768 0.3671 0.2280 0.0246 80. (0.00016) RY ( 6) C 4 s( 14.82%)p 0.16( 2.40%)d 5.59( 82.78%) 0.0000 0.0012 0.3237 -0.2083 -0.0014 0.0361 0.0209 -0.1487 -0.0020 -0.0106 0.2575 0.0192 -0.7700 0.2423 -0.3308 81. (0.00014) RY ( 7) C 4 s( 52.83%)p 0.04( 1.86%)d 0.86( 45.31%) 0.0000 0.0012 0.6038 -0.4047 0.0069 -0.0644 -0.0089 0.1128 -0.0022 -0.0401 0.0035 -0.3558 0.4507 -0.0849 -0.3407 82. (0.00009) RY ( 8) C 4 s( 4.85%)p 1.87( 9.09%)d17.73( 86.06%) 83. (0.00003) RY ( 9) C 4 s( 63.31%)p 0.21( 13.05%)d 0.37( 23.64%) 84. (0.00000) RY (10) C 4 s( 56.41%)p 0.10( 5.69%)d 0.67( 37.89%) 85. (0.00238) RY ( 1) C 5 s( 0.51%)p99.99( 88.70%)d21.01( 10.79%) 0.0000 -0.0004 0.0716 0.0017 0.0144 0.5934 -0.0142 -0.7250 -0.0022 -0.0943 -0.0127 -0.0076 -0.0368 0.3252 0.0230 86. (0.00179) RY ( 2) C 5 s( 4.78%)p17.21( 82.31%)d 2.70( 12.91%) 0.0000 -0.0099 0.2185 0.0010 -0.0068 -0.4082 -0.0020 -0.2140 -0.0160 -0.7812 0.0098 -0.1866 -0.1822 -0.0485 0.2421 87. (0.00035) RY ( 3) C 5 s( 72.72%)p 0.23( 16.75%)d 0.14( 10.52%) 0.0000 -0.0047 0.8501 -0.0674 0.0048 -0.2376 0.0061 -0.1705 0.0039 0.2862 0.1570 0.1119 0.1037 -0.0129 -0.2390 88. (0.00007) RY ( 4) C 5 s( 16.91%)p 4.77( 80.67%)d 0.14( 2.42%) 89. (0.00001) RY ( 5) C 5 s( 1.34%)p 3.37( 4.51%)d70.19( 94.14%) 90. (0.00001) RY ( 6) C 5 s( 0.69%)p 4.32( 2.99%)d99.99( 96.32%) 91. (0.00000) RY ( 7) C 5 s( 6.38%)p 0.52( 3.29%)d14.16( 90.33%) 92. (0.00000) RY ( 8) C 5 s( 18.35%)p 0.54( 9.87%)d 3.91( 71.78%) 93. (0.00000) RY ( 9) C 5 s( 55.02%)p 0.08( 4.63%)d 0.73( 40.36%) 94. (0.00000) RY (10) C 5 s( 23.33%)p 0.28( 6.55%)d 3.00( 70.11%) 95. (0.00090) RY ( 1) H 6 s(100.00%) -0.0007 1.0000 96. (0.00086) RY ( 1) H 7 s(100.00%) -0.0006 1.0000 97. (0.00123) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 98. (0.00222) RY ( 1) C 9 s( 0.05%)p99.99( 88.96%)d99.99( 10.99%) 0.0000 0.0001 0.0233 -0.0012 0.0199 0.9004 0.0047 0.2800 -0.0006 0.0018 -0.2899 -0.0139 -0.0038 0.1592 0.0158 99. (0.00194) RY ( 2) C 9 s( 7.48%)p10.90( 81.59%)d 1.46( 10.93%) 0.0000 -0.0105 0.2733 0.0049 -0.0021 -0.1822 0.0064 0.5369 -0.0147 -0.7030 -0.0019 -0.0645 0.1908 0.0239 0.2610 100. (0.00039) RY ( 3) C 9 s( 65.69%)p 0.34( 22.09%)d 0.19( 12.21%) 0.0000 -0.0050 0.8088 -0.0532 0.0036 -0.1064 -0.0086 0.2455 0.0041 0.3863 -0.1090 0.0470 -0.1018 -0.1212 -0.2880 101. (0.00009) RY ( 4) C 9 s( 21.71%)p 3.51( 76.20%)d 0.10( 2.09%) 102. (0.00002) RY ( 5) C 9 s( 0.99%)p10.74( 10.61%)d89.50( 88.40%) 103. (0.00001) RY ( 6) C 9 s( 2.04%)p 0.51( 1.05%)d47.47( 96.91%) 104. (0.00000) RY ( 7) C 9 s( 1.00%)p 3.64( 3.64%)d95.33( 95.36%) 105. (0.00000) RY ( 8) C 9 s( 4.37%)p 0.62( 2.71%)d21.29( 92.92%) 106. (0.00000) RY ( 9) C 9 s( 93.55%)p 0.03( 3.10%)d 0.04( 3.35%) 107. (0.00000) RY (10) C 9 s( 3.15%)p 3.27( 10.33%)d27.44( 86.52%) 108. (0.00088) RY ( 1) H 10 s(100.00%) -0.0006 1.0000 109. (0.00127) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 110. (0.00070) RY ( 1) H 12 s(100.00%) -0.0004 1.0000 111. (0.00221) RY ( 1) H 13 s(100.00%) -0.0041 1.0000 112. (0.00165) RY ( 1) H 14 s(100.00%) -0.0026 1.0000 113. (0.00193) RY ( 1) H 15 s(100.00%) -0.0034 1.0000 114. (0.00142) RY ( 1) H 16 s(100.00%) -0.0023 1.0000 115. (0.00167) RY ( 1) H 17 s(100.00%) -0.0028 1.0000 116. (0.00079) 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. (0.00107) 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 =============================================================================== 11. BD ( 1) C 2- C 3 72.2 215.2 -- -- -- 108.1 36.4 1.1 14. BD ( 1) C 3- C 4 108.9 161.2 109.6 160.4 1.1 -- -- -- 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 30. BD*( 1) C 2- C 3 0.52 0.91 0.019 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 4 2.09 0.90 0.039 7. BD ( 1) C 1- C 2 67. RY ( 3) C 3 0.76 1.57 0.031 8. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 2.84 0.86 0.044 8. BD ( 1) C 1- H 18 57. RY ( 3) C 2 0.56 1.51 0.026 9. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 17 2.44 0.91 0.042 9. BD ( 1) C 1- H 19 55. RY ( 1) C 2 0.51 1.54 0.025 10. BD ( 1) C 1- H 20 31. BD*( 1) C 2- H 16 2.37 0.92 0.042 10. BD ( 1) C 1- H 20 55. RY ( 1) C 2 0.59 1.54 0.027 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 18 1.34 0.96 0.032 11. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 4 0.52 0.90 0.019 11. BD ( 1) C 2- C 3 36. BD*( 1) C 4- C 5 1.58 0.89 0.034 11. BD ( 1) C 2- C 3 45. RY ( 1) C 1 1.06 1.44 0.035 11. BD ( 1) C 2- C 3 75. RY ( 1) C 4 0.73 1.66 0.031 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 2.45 0.90 0.042 12. BD ( 1) C 2- H 16 46. RY ( 2) C 1 0.52 1.44 0.024 12. BD ( 1) C 2- H 16 65. RY ( 1) C 3 0.78 1.55 0.031 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 2.63 0.90 0.043 13. BD ( 1) C 2- H 17 46. RY ( 2) C 1 0.59 1.44 0.026 14. BD ( 1) C 3- C 4 26. BD*( 1) C 1- C 2 1.58 0.89 0.034 14. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 0.54 0.90 0.020 14. BD ( 1) C 3- C 4 39. BD*( 1) C 5- H 6 1.44 0.95 0.033 14. BD ( 1) C 3- C 4 42. BD*( 1) C 9- H 10 1.47 0.95 0.033 14. BD ( 1) C 3- C 4 56. RY ( 2) C 2 0.96 1.45 0.033 14. BD ( 1) C 3- C 4 85. RY ( 1) C 5 0.58 1.42 0.026 14. BD ( 1) C 3- C 4 98. RY ( 1) C 9 0.53 1.42 0.025 15. BD ( 1) C 3- H 14 31. BD*( 1) C 2- H 16 2.67 0.91 0.044 15. BD ( 1) C 3- H 14 37. BD*( 1) C 4- C 9 3.23 0.84 0.046 15. BD ( 1) C 3- H 14 55. RY ( 1) C 2 0.53 1.53 0.025 15. BD ( 1) C 3- H 14 76. RY ( 2) C 4 0.57 1.41 0.025 16. BD ( 1) C 3- H 15 32. BD*( 1) C 2- H 17 2.52 0.90 0.043 16. BD ( 1) C 3- H 15 38. BD*( 1) C 4- H 13 2.43 0.91 0.042 16. BD ( 1) C 3- H 15 55. RY ( 1) C 2 0.71 1.53 0.029 17. BD ( 1) C 4- C 5 30. BD*( 1) C 2- C 3 2.16 0.90 0.039 17. BD ( 1) C 4- C 5 33. BD*( 1) C 3- C 4 0.52 0.89 0.019 17. BD ( 1) C 4- C 5 44. BD*( 1) C 9- H 12 1.67 0.96 0.036 17. BD ( 1) C 4- C 5 66. RY ( 2) C 3 0.81 1.40 0.030 17. BD ( 1) C 4- C 5 67. RY ( 3) C 3 0.54 1.57 0.026 17. BD ( 1) C 4- C 5 98. RY ( 1) C 9 0.78 1.42 0.030 18. BD ( 1) C 4- C 9 34. BD*( 1) C 3- H 14 1.42 0.95 0.033 18. BD ( 1) C 4- C 9 40. BD*( 1) C 5- H 7 1.60 0.96 0.035 18. BD ( 1) C 4- C 9 65. RY ( 1) C 3 1.17 1.59 0.039 18. BD ( 1) C 4- C 9 85. RY ( 1) C 5 0.88 1.42 0.032 19. BD ( 1) C 4- H 13 35. BD*( 1) C 3- H 15 2.67 0.89 0.044 19. BD ( 1) C 4- H 13 41. BD*( 1) C 5- H 8 2.76 0.90 0.044 19. BD ( 1) C 4- H 13 43. BD*( 1) C 9- H 11 2.74 0.90 0.044 20. BD ( 1) C 5- H 6 33. BD*( 1) C 3- C 4 2.71 0.85 0.043 21. BD ( 1) C 5- H 7 37. BD*( 1) C 4- C 9 2.80 0.85 0.043 22. BD ( 1) C 5- H 8 38. BD*( 1) C 4- H 13 2.36 0.91 0.041 22. BD ( 1) C 5- H 8 76. RY ( 2) C 4 0.55 1.42 0.025 23. BD ( 1) C 9- H 10 33. BD*( 1) C 3- C 4 2.98 0.85 0.045 24. BD ( 1) C 9- H 11 38. BD*( 1) C 4- H 13 2.39 0.91 0.042 25. BD ( 1) C 9- H 12 36. BD*( 1) C 4- C 5 2.67 0.85 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.17014 2. CR ( 1) C 2 2.00000 -10.17575 3. CR ( 1) C 3 2.00000 -10.17244 4. CR ( 1) C 4 2.00000 -10.18305 5. CR ( 1) C 5 2.00000 -10.16809 6. CR ( 1) C 9 2.00000 -10.16808 7. BD ( 1) C 1- C 2 1.99017 -0.50012 33(v),67(v),30(g) 8. BD ( 1) C 1- H 18 1.99069 -0.45463 30(v),57(v) 9. BD ( 1) C 1- H 19 1.99123 -0.45415 32(v),55(v) 10. BD ( 1) C 1- H 20 1.99131 -0.45414 31(v),55(v) 11. BD ( 1) C 2- C 3 1.98554 -0.49601 36(v),27(v),45(v),75(v) 33(g) 12. BD ( 1) C 2- H 16 1.98133 -0.44815 29(v),34(v),65(v),46(v) 13. BD ( 1) C 2- H 17 1.98163 -0.44682 28(v),35(v),46(v) 14. BD ( 1) C 3- C 4 1.97912 -0.49155 26(v),42(v),39(v),56(v) 85(v),30(g),98(v) 15. BD ( 1) C 3- H 14 1.98138 -0.44439 37(v),31(v),76(v),55(v) 16. BD ( 1) C 3- H 15 1.98153 -0.44490 32(v),38(v),55(v) 17. BD ( 1) C 4- C 5 1.98405 -0.49516 30(v),44(v),66(v),98(v) 67(v),33(g) 18. BD ( 1) C 4- C 9 1.98457 -0.49555 40(v),34(v),65(v),85(v) 19. BD ( 1) C 4- H 13 1.97129 -0.44106 41(v),43(v),35(v) 20. BD ( 1) C 5- H 6 1.99075 -0.45372 33(v) 21. BD ( 1) C 5- H 7 1.99055 -0.45372 37(v) 22. BD ( 1) C 5- H 8 1.99107 -0.45297 38(v),76(v) 23. BD ( 1) C 9- H 10 1.99026 -0.45342 33(v) 24. BD ( 1) C 9- H 11 1.99101 -0.45298 38(v) 25. BD ( 1) C 9- H 12 1.99030 -0.45497 36(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.00582 0.40169 27. BD*( 1) C 1- H 18 0.00494 0.46460 28. BD*( 1) C 1- H 19 0.00798 0.45931 29. BD*( 1) C 1- H 20 0.00809 0.45905 30. BD*( 1) C 2- C 3 0.01376 0.40559 31. BD*( 1) C 2- H 16 0.01437 0.46395 32. BD*( 1) C 2- H 17 0.01461 0.45816 33. BD*( 1) C 3- C 4 0.02035 0.39951 34. BD*( 1) C 3- H 14 0.01357 0.45659 35. BD*( 1) C 3- H 15 0.01612 0.45176 36. BD*( 1) C 4- C 5 0.01259 0.39557 37. BD*( 1) C 4- C 9 0.01551 0.39342 38. BD*( 1) C 4- H 13 0.02070 0.46086 39. BD*( 1) C 5- H 6 0.00562 0.46258 40. BD*( 1) C 5- H 7 0.00598 0.46251 41. BD*( 1) C 5- H 8 0.00884 0.45579 42. BD*( 1) C 9- H 10 0.00573 0.46212 43. BD*( 1) C 9- H 11 0.00881 0.45470 44. BD*( 1) C 9- H 12 0.00607 0.46749 45. RY ( 1) C 1 0.00198 0.94294 46. RY ( 2) C 1 0.00130 0.99262 47. RY ( 3) C 1 0.00015 1.74020 48. RY ( 4) C 1 0.00008 0.69006 49. RY ( 5) C 1 0.00001 1.81753 50. RY ( 6) C 1 0.00000 1.79583 51. RY ( 7) C 1 0.00000 2.29308 52. RY ( 8) C 1 0.00000 3.10553 53. RY ( 9) C 1 0.00000 2.35564 54. RY (10) C 1 0.00000 1.96893 55. RY ( 1) C 2 0.00279 1.08799 56. RY ( 2) C 2 0.00182 0.96179 57. RY ( 3) C 2 0.00086 1.05430 58. RY ( 4) C 2 0.00020 1.88156 59. RY ( 5) C 2 0.00014 2.36675 60. RY ( 6) C 2 0.00006 1.82662 61. RY ( 7) C 2 0.00003 1.48737 62. RY ( 8) C 2 0.00000 3.59056 63. RY ( 9) C 2 0.00000 2.04439 64. RY (10) C 2 0.00000 2.08209 65. RY ( 1) C 3 0.00383 1.09878 66. RY ( 2) C 3 0.00241 0.90241 67. RY ( 3) C 3 0.00197 1.07406 68. RY ( 4) C 3 0.00040 1.68044 69. RY ( 5) C 3 0.00019 1.99634 70. RY ( 6) C 3 0.00007 1.82548 71. RY ( 7) C 3 0.00001 2.14157 72. RY ( 8) C 3 0.00001 2.65966 73. RY ( 9) C 3 0.00000 2.27893 74. RY (10) C 3 0.00000 2.99212 75. RY ( 1) C 4 0.00324 1.16046 76. RY ( 2) C 4 0.00188 0.96436 77. RY ( 3) C 4 0.00130 0.90359 78. RY ( 4) C 4 0.00035 2.01148 79. RY ( 5) C 4 0.00030 1.97335 80. RY ( 6) C 4 0.00016 2.22056 81. RY ( 7) C 4 0.00014 2.45465 82. RY ( 8) C 4 0.00009 2.09072 83. RY ( 9) C 4 0.00003 1.88626 84. RY (10) C 4 0.00000 3.30085 85. RY ( 1) C 5 0.00238 0.92608 86. RY ( 2) C 5 0.00179 0.96365 87. RY ( 3) C 5 0.00035 1.42618 88. RY ( 4) C 5 0.00007 0.92784 89. RY ( 5) C 5 0.00001 1.82170 90. RY ( 6) C 5 0.00001 1.83567 91. RY ( 7) C 5 0.00000 2.13998 92. RY ( 8) C 5 0.00000 2.24665 93. RY ( 9) C 5 0.00000 3.14652 94. RY (10) C 5 0.00000 2.42170 95. RY ( 1) H 6 0.00090 0.67427 96. RY ( 1) H 7 0.00086 0.67883 97. RY ( 1) H 8 0.00123 0.68326 98. RY ( 1) C 9 0.00222 0.92855 99. RY ( 2) C 9 0.00194 0.94930 100. RY ( 3) C 9 0.00039 1.35960 101. RY ( 4) C 9 0.00009 0.93176 102. RY ( 5) C 9 0.00002 1.82093 103. RY ( 6) C 9 0.00001 1.93350 104. RY ( 7) C 9 0.00000 1.93344 105. RY ( 8) C 9 0.00000 2.09836 106. RY ( 9) C 9 0.00000 3.84254 107. RY (10) C 9 0.00000 2.03548 108. RY ( 1) H 10 0.00088 0.67616 109. RY ( 1) H 11 0.00127 0.68345 110. RY ( 1) H 12 0.00070 0.71245 111. RY ( 1) H 13 0.00221 0.68332 112. RY ( 1) H 14 0.00165 0.70079 113. RY ( 1) H 15 0.00193 0.69653 114. RY ( 1) H 16 0.00142 0.71833 115. RY ( 1) H 17 0.00167 0.68294 116. RY ( 1) H 18 0.00079 0.66084 117. RY ( 1) H 19 0.00106 0.67413 118. RY ( 1) H 20 0.00107 0.67545 ------------------------------- Total Lewis 49.73774 ( 99.4755%) Valence non-Lewis 0.20949 ( 0.4190%) Rydberg non-Lewis 0.05277 ( 0.1055%) ------------------------------- 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 9 S 4 13 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3032195 words of 99945670 available 13 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 13 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.26226, f(w)=0.84073 converged after 19 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.26226 0.00774 0.84073 0.89393 0.89393 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 1 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 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. H 0 0 0 7. H 0 0 0 8. H 0 0 0 9. C 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* 88.31 2 0.49 C 4- C 5, ( C 4- H 13), ( C 5- H 8), H 8 3 0.48 C 4- C 9, ( C 4- H 13), ( C 9- H 11), H 11 4 0.47 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 20 5 0.45 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 17 6 0.44 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 7 0.44 C 3- C 4, ( C 3- H 14), ( C 4- C 9), C 9 8 0.43 C 2- C 3, ( C 2- H 17), ( C 3- H 15), H 15 9 0.42 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 16 10 0.42 C 3- C 4, ( C 3- H 15), ( C 4- H 13), H 15 11 0.40 C 4- C 5, ( C 4- C 9), ( C 5- H 7), C 9 12 0.40 ( C 4- C 5), C 4- C 9, ( C 9- H 12), C 5 13 0.40 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 14 0.40 C 2- C 3, ( C 2- H 16), ( C 3- H 14), H 14 15 0.39 C 3- C 4, ( C 3- H 15), ( C 4- H 13), H 13 16 0.39 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 0.38 ( C 3- C 4), C 4- C 9, ( C 9- H 10), C 3 18 0.37 ( C 4- C 5), C 4- C 9, ( C 9- H 12), H 12 19 0.37 C 1- C 2, ( C 1- H 20), ( C 2- H 16), H 16 20 0.37 C 4- C 9, ( C 4- H 13), ( C 9- H 11), H 13 21 0.36 C 4- C 5, ( C 4- C 9), ( C 5- H 7), H 7 22 0.36 C 4- C 5, ( C 4- H 13), ( C 5- H 8), H 13 23 0.36 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 24 0.36 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 25 0.36 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 26 0.34 C 3- C 4, ( C 3- H 14), ( C 4- C 9), H 14 27 0.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 28 0.33 ( C 3- C 4), C 4- C 9, ( C 9- H 10), H 10 29 0.33 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 30 0.33 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 31 0.31 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0034 1.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0164 0.0036 1.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9863 --- 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0301 --- 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0103 0.0114 1.0014 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9834 --- 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0269 --- 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0014 0.0039 1.0086 0.0000 0.0000 0.0000 1.0079 c 0.0000 0.0000 0.9770 --- 0.9756 0.0000 0.0000 0.0000 0.9780 i 0.0000 0.0000 0.0244 --- 0.0329 0.0000 0.0000 0.0000 0.0299 5. C t 0.0000 0.0000 0.0000 1.0086 0.0071 0.9932 0.9923 0.9915 0.0000 c 0.0000 0.0000 0.0000 0.9756 --- 0.7636 0.7638 0.7669 0.0000 i 0.0000 0.0000 0.0000 0.0329 --- 0.2295 0.2285 0.2246 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9932 0.0033 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7636 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2295 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9923 0.0000 0.0036 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7638 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2285 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9915 0.0000 0.0000 0.0049 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7669 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2246 0.0000 0.0000 --- 0.0000 9. C t 0.0000 0.0000 0.0000 1.0079 0.0000 0.0000 0.0000 0.0000 0.0085 c 0.0000 0.0000 0.0000 0.9780 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0299 0.0000 0.0000 0.0000 0.0000 --- 10. H 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 0.7631 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2298 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9915 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7675 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2240 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9923 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7633 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2290 13. H t 0.0000 0.0000 0.0000 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9920 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 0.2252 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 0.7668 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 0.9927 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7622 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2305 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.9832 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7573 0.7578 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2261 0.2254 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.9839 0.9831 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7567 0.7591 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2272 0.2240 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9749 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2310 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6. 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 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. C t 0.9929 0.9915 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7631 0.7675 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2298 0.2240 0.2290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0033 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 0.0048 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 0.0037 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 0.0112 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 0.0074 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 0.0085 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 0.0081 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 0.0033 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 0.9920 0.9916 c 0.7667 0.7668 i 0.2252 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. H 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. C 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 0.0044 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0047 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9928 3.2820 0.7108 2. C 3.9933 3.4847 0.5086 3. C 3.9788 3.4762 0.5026 4. C 3.9928 3.6745 0.3183 5. C 3.9856 3.2700 0.7156 6. H 0.9932 0.7636 0.2295 7. H 0.9923 0.7638 0.2285 8. H 0.9915 0.7669 0.2246 9. C 3.9845 3.2718 0.7127 10. H 0.9929 0.7631 0.2298 11. H 0.9915 0.7675 0.2240 12. H 0.9923 0.7633 0.2290 13. H 0.9749 0.7439 0.2310 14. H 0.9839 0.7567 0.2272 15. H 0.9831 0.7591 0.2240 16. H 0.9834 0.7573 0.2261 17. H 0.9832 0.7578 0.2254 18. H 0.9927 0.7622 0.2305 19. H 0.9920 0.7667 0.2252 20. H 0.9916 0.7668 0.2249 $NRTSTR STR ! Wgt = 88.31% 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 9 S 4 13 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 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-13362/113991/Gau-8790.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14 2-methylpentane 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= -237.084759049 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 2-methylpentane\\0,1\C\C,1,1.532645126\C,2,1.534913755,1,112.8187 557\C,3,1.541696831,2,115.4351775,1,-176.1414101,0\C,4,1.536193141,3,1 10.5162856,2,172.0655731,0\H,5,1.096588796,4,111.3286848,3,-177.535746 7,0\H,5,1.09666267,4,111.3967178,3,-57.11620736,0\H,5,1.098008477,4,11 0.9066828,3,62.73107757,0\C,4,1.536698687,3,112.5787047,2,-63.90121341 ,0\H,9,1.096588836,4,110.9403711,3,-179.2043885,0\H,9,1.098328123,4,11 0.7782826,3,-59.84192962,0\H,9,1.095257735,4,112.176566,3,60.57595171, 0\H,4,1.101472917,3,107.5552128,2,54.7431804,0\H,3,1.100183881,2,108.4 467255,1,-54.26548611,0\H,3,1.101369163,2,109.2677629,1,60.70807046,0\ H,2,1.097686228,1,109.0787262,3,122.5919198,0\H,2,1.099699881,1,109.38 03607,3,-121.7239846,0\H,1,1.096082002,2,111.4462674,3,-179.9734257,0\ H,1,1.0970957,2,111.1757493,3,-59.85732092,0\H,1,1.097123712,2,111.216 0792,3,59.85204025,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-237.08475 9\RMSD=3.943e-09\Dipole=-0.0268893,-0.019144,0.0086753\Quadrupole=-0.0 963771,0.3542492,-0.2578721,0.0958483,-0.1218917,-0.1401951\PG=C01 [X( C6H14)]\\@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:24:07 2017.