Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147307/Gau-2844445.inp" -scrdir="/scratch/webmo-1704971/147307/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844446. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C6H13 2-hexyl radical --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53204 B2 1.53334 B3 1.53702 B4 1.49516 B5 1.49282 B6 1.0961 B7 1.0991 B8 1.10603 B9 1.08912 B10 1.10221 B11 1.1089 B12 1.10015 B13 1.09917 B14 1.09944 B15 1.0995 B16 1.09605 B17 1.09702 B18 1.09707 A1 113.21086 A2 113.53944 A3 113.93674 A4 121.7198 A5 111.88879 A6 111.58172 A7 112.28773 A8 117.98318 A9 109.5757 A10 108.45398 A11 109.27307 A12 109.51101 A13 109.43587 A14 109.47132 A15 111.45301 A16 111.18153 A17 111.18149 D1 -179.86443 D2 178.95624 D3 164.61202 D4 -165.21231 D5 -44.07575 D6 74.8754 D7 -31.18132 D8 -57.88409 D9 55.79137 D10 -57.86428 D11 57.91619 D12 122.10314 D13 -122.12224 D14 -179.98884 D15 -59.847 D16 59.87282 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532040 3 6 0 1.409229 0.000000 2.136353 4 6 0 1.418045 -0.003334 3.673339 5 6 0 2.787866 -0.028252 4.272067 6 6 0 3.022529 0.301724 5.708927 7 1 0 4.082294 0.488335 5.917543 8 1 0 2.453973 1.190197 6.017768 9 1 0 2.705377 -0.514916 6.384075 10 1 0 3.576930 -0.538793 3.721690 11 1 0 0.867251 0.874922 4.047707 12 1 0 0.829506 -0.874549 4.025845 13 1 0 1.960674 -0.879384 1.771777 14 1 0 1.963512 0.877820 1.775269 15 1 0 -0.550996 0.878256 1.897881 16 1 0 -0.551197 -0.877926 1.898539 17 1 0 -1.020115 0.000199 -0.400868 18 1 0 0.513816 0.884492 -0.396379 19 1 0 0.513441 -0.884765 -0.396397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532040 0.000000 3 C 2.559283 1.533336 0.000000 4 C 3.937548 2.568273 1.537015 0.000000 5 C 5.101329 3.909059 2.542187 1.495161 0.000000 6 C 6.466727 5.164601 3.931547 2.609798 1.492821 7 H 7.205617 6.011342 4.656302 3.518013 2.156385 8 H 6.606973 5.249792 4.192070 2.827369 2.154896 9 H 6.952742 5.579108 4.470826 3.044180 2.168922 10 H 5.189962 4.228392 2.739073 2.224824 1.089124 11 H 4.231022 2.801106 2.170830 1.102206 2.134202 12 H 4.202421 2.769834 2.161272 1.108898 2.147560 13 H 2.785095 2.162183 1.100148 2.162834 2.767693 14 H 2.788821 2.164511 1.099172 2.162554 2.781103 15 H 2.162610 1.099441 2.161177 2.794025 4.196012 16 H 2.163105 1.099497 2.161152 2.791548 4.183888 17 H 1.096052 2.185582 3.512720 4.748031 6.028088 18 H 1.097019 2.182919 2.828219 4.262449 5.272457 19 H 1.097070 2.182957 2.828439 4.261218 5.263191 6 7 8 9 10 6 C 0.000000 7 H 1.096105 0.000000 8 H 1.099101 1.775974 0.000000 9 H 1.106035 1.766370 1.762043 0.000000 10 H 2.227765 2.476319 3.085841 2.801512 0.000000 11 H 2.780904 3.739283 2.549162 3.281612 3.073636 12 H 3.004286 4.002075 3.296943 3.034712 2.784525 13 H 4.245433 4.853793 4.749206 4.686226 2.555474 14 H 4.114252 4.668980 4.282165 4.871466 2.898011 15 H 5.256096 6.146308 5.108877 5.715841 4.730125 16 H 5.355571 6.283972 5.502384 5.554916 4.525519 17 H 7.332358 8.136041 7.394882 7.757583 6.198292 18 H 6.626313 7.263373 6.708126 7.261945 5.326059 19 H 6.706583 7.381596 7.015173 7.135557 5.144249 11 12 13 14 15 11 H 0.000000 12 H 1.750015 0.000000 13 H 3.074577 2.521981 0.000000 14 H 2.523048 3.069505 1.757210 0.000000 15 H 2.575498 3.083236 3.068174 2.517495 0.000000 16 H 3.115027 2.536096 2.515068 3.069463 1.756182 17 H 4.910917 4.876686 3.791986 3.795763 2.505055 18 H 4.458128 4.769691 3.147310 2.611076 2.529326 19 H 4.792884 4.433534 2.606816 3.150483 3.083015 16 17 18 19 16 H 0.000000 17 H 2.505645 0.000000 18 H 3.083346 1.770576 0.000000 19 H 2.529868 1.770586 1.769257 0.000000 Stoichiometry C6H13(2) Framework group C1[X(C6H13)] Deg. of freedom 51 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 -3.180499 0.240830 0.089217 2 6 0 -1.864527 -0.532128 -0.044575 3 6 0 -0.625426 0.368916 0.017625 4 6 0 0.699187 -0.398611 -0.119190 5 6 0 1.912520 0.474385 -0.084457 6 6 0 3.277708 -0.087588 0.136820 7 1 0 4.004632 0.692640 0.390338 8 1 0 3.282326 -0.831852 0.945568 9 1 0 3.668183 -0.605952 -0.758803 10 1 0 1.825782 1.485861 -0.478897 11 1 0 0.768822 -1.159563 0.675141 12 1 0 0.672031 -0.980170 -1.062962 13 1 0 -0.686355 1.125615 -0.778628 14 1 0 -0.622919 0.924731 0.965909 15 1 0 -1.802320 -1.288951 0.750484 16 1 0 -1.860810 -1.088022 -0.993186 17 1 0 -4.046031 -0.429899 0.041194 18 1 0 -3.228761 0.779058 1.043906 19 1 0 -3.288359 0.981679 -0.712700 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7524719 1.1336984 1.0979658 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 116 symmetry adapted basis functions of A symmetry. 116 basis functions, 220 primitive gaussians, 116 cartesian basis functions 25 alpha electrons 24 beta electrons nuclear repulsion energy 233.0299265995 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 116 RedAO= T EigKep= 3.48D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=47002203. 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(UB3LYP) = -236.419234474 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0104 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.18227 -10.17846 -10.17670 -10.17537 -10.17507 Alpha occ. eigenvalues -- -10.17040 -0.80056 -0.76195 -0.70773 -0.63729 Alpha occ. eigenvalues -- -0.57545 -0.56193 -0.46828 -0.43921 -0.42494 Alpha occ. eigenvalues -- -0.41865 -0.39543 -0.38665 -0.37692 -0.35026 Alpha occ. eigenvalues -- -0.34254 -0.32559 -0.32052 -0.31401 -0.17726 Alpha virt. eigenvalues -- 0.09631 0.11254 0.12240 0.13339 0.13990 Alpha virt. eigenvalues -- 0.15817 0.16969 0.17705 0.18207 0.19073 Alpha virt. eigenvalues -- 0.19439 0.20002 0.21014 0.23994 0.25580 Alpha virt. eigenvalues -- 0.26338 0.28830 0.31706 0.49189 0.49828 Alpha virt. eigenvalues -- 0.53081 0.55459 0.55855 0.57390 0.58386 Alpha virt. eigenvalues -- 0.60995 0.61953 0.65237 0.67372 0.71272 Alpha virt. eigenvalues -- 0.71728 0.76591 0.79066 0.80782 0.82464 Alpha virt. eigenvalues -- 0.84859 0.86011 0.87790 0.89814 0.90274 Alpha virt. eigenvalues -- 0.91709 0.92400 0.93026 0.95011 0.95857 Alpha virt. eigenvalues -- 0.96010 0.96915 0.98665 1.02049 1.12211 Alpha virt. eigenvalues -- 1.16245 1.33671 1.38586 1.40204 1.46252 Alpha virt. eigenvalues -- 1.50204 1.51268 1.62655 1.72783 1.78698 Alpha virt. eigenvalues -- 1.80301 1.85505 1.91417 1.92231 1.93499 Alpha virt. eigenvalues -- 1.97489 2.00243 2.01322 2.02443 2.06467 Alpha virt. eigenvalues -- 2.12020 2.18409 2.22086 2.25302 2.27642 Alpha virt. eigenvalues -- 2.33369 2.35766 2.40555 2.44460 2.48462 Alpha virt. eigenvalues -- 2.58928 2.62162 2.66433 2.78035 2.83594 Alpha virt. eigenvalues -- 4.09350 4.16131 4.27963 4.32918 4.41590 Alpha virt. eigenvalues -- 4.54936 Beta occ. eigenvalues -- -10.17935 -10.17669 -10.17629 -10.17482 -10.17040 Beta occ. eigenvalues -- -10.16854 -0.79515 -0.75163 -0.70531 -0.63383 Beta occ. eigenvalues -- -0.57433 -0.54363 -0.46534 -0.43570 -0.41975 Beta occ. eigenvalues -- -0.41125 -0.38888 -0.38247 -0.37524 -0.34676 Beta occ. eigenvalues -- -0.33927 -0.32418 -0.31952 -0.31136 Beta virt. eigenvalues -- -0.02675 0.09686 0.11389 0.12518 0.13506 Beta virt. eigenvalues -- 0.14125 0.15952 0.17508 0.18023 0.18483 Beta virt. eigenvalues -- 0.19258 0.19907 0.20114 0.21451 0.24117 Beta virt. eigenvalues -- 0.25864 0.26524 0.29702 0.32358 0.49278 Beta virt. eigenvalues -- 0.50003 0.53509 0.55502 0.57463 0.58817 Beta virt. eigenvalues -- 0.59508 0.61793 0.62387 0.66872 0.67778 Beta virt. eigenvalues -- 0.71948 0.72154 0.77489 0.79681 0.80942 Beta virt. eigenvalues -- 0.82725 0.85436 0.86387 0.88304 0.90322 Beta virt. eigenvalues -- 0.90384 0.92197 0.92600 0.93371 0.95216 Beta virt. eigenvalues -- 0.96162 0.96390 0.97260 0.98808 1.02497 Beta virt. eigenvalues -- 1.12924 1.17192 1.34092 1.38821 1.40981 Beta virt. eigenvalues -- 1.47190 1.50459 1.52999 1.62739 1.73284 Beta virt. eigenvalues -- 1.79582 1.80693 1.86213 1.92236 1.92458 Beta virt. eigenvalues -- 1.94978 1.98488 2.01521 2.02039 2.03257 Beta virt. eigenvalues -- 2.07048 2.13625 2.19740 2.22267 2.25640 Beta virt. eigenvalues -- 2.28244 2.33701 2.36324 2.40774 2.46056 Beta virt. eigenvalues -- 2.49461 2.59063 2.63030 2.67296 2.78462 Beta virt. eigenvalues -- 2.83990 4.10667 4.16629 4.27987 4.33723 Beta virt. eigenvalues -- 4.42110 4.55239 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18227 -10.17846 -10.17670 -10.17537 -10.17507 1 1 C 1S -0.00005 -0.00019 0.01655 -0.00006 -0.00207 2 2S -0.00004 -0.00018 0.00055 -0.00003 -0.00022 3 2PX -0.00000 -0.00003 -0.00005 -0.00001 -0.00011 4 2PY -0.00000 -0.00003 0.00008 -0.00001 -0.00003 5 2PZ -0.00000 -0.00000 0.00001 0.00000 0.00000 6 3S 0.00032 0.00097 0.00466 0.00014 -0.00007 7 3PX 0.00013 0.00064 0.00192 0.00012 -0.00012 8 3PY -0.00009 0.00014 -0.00107 0.00004 0.00027 9 3PZ 0.00003 -0.00001 -0.00019 -0.00004 0.00004 10 4XX -0.00000 0.00000 -0.00048 -0.00000 -0.00001 11 4YY -0.00001 -0.00008 -0.00039 -0.00001 0.00003 12 4ZZ -0.00002 -0.00004 -0.00024 -0.00001 -0.00007 13 4XY -0.00001 -0.00002 0.00017 -0.00000 0.00002 14 4XZ 0.00000 -0.00000 0.00003 -0.00000 0.00000 15 4YZ 0.00000 -0.00000 -0.00003 0.00000 0.00001 16 2 C 1S -0.00013 0.00070 0.99083 0.00031 -0.06449 17 2S -0.00010 0.00001 0.05002 0.00001 -0.00356 18 2PX -0.00003 -0.00010 -0.00005 -0.00001 -0.00004 19 2PY 0.00002 0.00003 0.00001 0.00000 -0.00012 20 2PZ 0.00002 0.00001 0.00000 -0.00001 -0.00001 21 3S 0.00053 -0.00055 -0.01996 0.00004 0.00637 22 3PX 0.00052 0.00012 -0.00023 0.00012 0.00202 23 3PY -0.00010 -0.00063 -0.00118 0.00005 0.00150 24 3PZ -0.00015 -0.00007 -0.00012 0.00009 0.00010 25 4XX -0.00001 -0.00007 -0.00900 -0.00001 0.00030 26 4YY -0.00004 -0.00003 -0.00891 0.00001 0.00031 27 4ZZ -0.00003 -0.00005 -0.00878 -0.00001 0.00046 28 4XY 0.00002 -0.00002 -0.00004 0.00001 -0.00016 29 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 30 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 31 3 C 1S 0.00035 0.03021 0.06419 -0.00214 0.99052 32 2S -0.00001 0.00116 0.00288 -0.00025 0.05013 33 2PX -0.00006 -0.00008 0.00010 -0.00004 0.00002 34 2PY 0.00000 0.00013 0.00014 -0.00002 -0.00003 35 2PZ -0.00001 0.00002 0.00001 0.00001 -0.00002 36 3S -0.00032 0.00515 0.00441 0.00092 -0.02085 37 3PX 0.00025 0.00217 -0.00211 0.00071 -0.00015 38 3PY 0.00006 -0.00157 -0.00169 -0.00002 0.00142 39 3PZ 0.00001 -0.00028 -0.00017 -0.00010 0.00019 40 4XX 0.00001 -0.00056 -0.00084 0.00003 -0.00897 41 4YY 0.00002 -0.00051 -0.00084 -0.00003 -0.00888 42 4ZZ -0.00002 -0.00039 -0.00069 -0.00003 -0.00878 43 4XY -0.00001 0.00014 -0.00014 -0.00004 0.00001 44 4XZ -0.00001 0.00002 -0.00001 -0.00001 0.00001 45 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 46 4 C 1S 0.03499 0.99199 -0.00269 0.00194 -0.03036 47 2S 0.00151 0.05011 -0.00018 0.00001 -0.00188 48 2PX -0.00020 0.00002 0.00009 -0.00011 0.00008 49 2PY -0.00021 -0.00001 0.00005 0.00006 -0.00011 50 2PZ -0.00003 -0.00002 -0.00001 0.00000 -0.00002 51 3S 0.00315 -0.02087 -0.00035 -0.00007 0.00630 52 3PX 0.00197 0.00021 -0.00022 0.00060 -0.00204 53 3PY 0.00127 -0.00133 -0.00073 -0.00039 0.00147 54 3PZ 0.00017 -0.00010 0.00002 -0.00011 0.00029 55 4XX -0.00056 -0.00895 -0.00006 -0.00008 -0.00003 56 4YY -0.00056 -0.00887 -0.00002 -0.00003 0.00003 57 4ZZ -0.00038 -0.00877 -0.00002 -0.00008 0.00015 58 4XY -0.00012 0.00005 0.00001 0.00006 0.00015 59 4XZ -0.00001 0.00002 0.00001 0.00001 0.00003 60 4YZ 0.00000 -0.00003 0.00000 -0.00002 -0.00002 61 5 C 1S 0.99178 -0.03517 0.00016 -0.01976 0.00067 62 2S 0.05065 -0.00206 -0.00010 -0.00123 0.00005 63 2PX 0.00008 0.00010 0.00006 -0.00023 0.00009 64 2PY -0.00013 0.00013 -0.00002 0.00011 -0.00002 65 2PZ -0.00011 0.00001 -0.00000 -0.00003 0.00001 66 3S -0.01426 0.00553 0.00058 0.00468 -0.00117 67 3PX 0.00000 -0.00233 -0.00105 0.00240 0.00002 68 3PY 0.00150 -0.00142 0.00004 -0.00085 0.00055 69 3PZ 0.00012 -0.00010 -0.00006 0.00035 -0.00012 70 4XX -0.00998 0.00006 0.00001 -0.00016 -0.00001 71 4YY -0.00990 0.00011 -0.00003 0.00003 0.00004 72 4ZZ -0.00948 0.00019 -0.00005 0.00004 -0.00003 73 4XY -0.00005 -0.00017 0.00004 0.00010 -0.00001 74 4XZ -0.00007 0.00001 -0.00001 -0.00004 -0.00001 75 4YZ 0.00011 -0.00005 -0.00001 -0.00001 0.00002 76 6 C 1S 0.01945 -0.00262 -0.00017 0.99274 0.00217 77 2S 0.00074 -0.00025 -0.00005 0.04987 -0.00002 78 2PX 0.00021 0.00008 -0.00001 0.00001 0.00001 79 2PY -0.00014 0.00004 -0.00000 -0.00004 0.00004 80 2PZ -0.00001 0.00002 0.00001 -0.00002 0.00002 81 3S 0.00328 0.00040 0.00054 -0.01749 0.00082 82 3PX -0.00181 0.00003 -0.00021 0.00100 -0.00051 83 3PY 0.00059 0.00004 0.00023 -0.00026 -0.00023 84 3PZ -0.00010 -0.00008 -0.00011 0.00023 -0.00012 85 4XX -0.00050 -0.00003 0.00001 -0.00914 -0.00001 86 4YY -0.00038 0.00004 0.00001 -0.00908 -0.00009 87 4ZZ -0.00024 -0.00007 -0.00001 -0.00909 -0.00005 88 4XY 0.00015 -0.00002 -0.00002 0.00004 -0.00001 89 4XZ -0.00004 0.00001 0.00001 -0.00001 -0.00000 90 4YZ 0.00003 -0.00002 0.00000 -0.00000 0.00000 91 7 H 1S -0.00010 -0.00004 -0.00003 -0.00005 0.00000 92 2S 0.00006 0.00014 -0.00002 0.00264 0.00017 93 8 H 1S -0.00014 0.00000 -0.00001 -0.00003 -0.00006 94 2S 0.00007 -0.00018 0.00010 0.00275 -0.00009 95 9 H 1S -0.00018 0.00002 -0.00002 -0.00001 -0.00007 96 2S 0.00047 -0.00023 -0.00000 0.00275 -0.00008 97 10 H 1S -0.00025 -0.00014 -0.00008 -0.00011 -0.00000 98 2S 0.00194 -0.00012 -0.00003 -0.00000 -0.00020 99 11 H 1S -0.00011 0.00009 -0.00002 -0.00004 -0.00018 100 2S 0.00019 0.00293 -0.00038 -0.00019 -0.00009 101 12 H 1S -0.00017 0.00012 -0.00001 -0.00002 -0.00018 102 2S 0.00054 0.00289 -0.00030 -0.00026 -0.00003 103 13 H 1S 0.00003 -0.00017 -0.00017 -0.00008 0.00010 104 2S -0.00007 0.00016 0.00022 -0.00002 0.00290 105 14 H 1S -0.00008 -0.00017 -0.00016 -0.00002 0.00010 106 2S 0.00019 0.00016 0.00026 -0.00007 0.00289 107 15 H 1S -0.00003 0.00000 0.00007 -0.00002 -0.00019 108 2S -0.00003 -0.00031 0.00290 0.00001 -0.00014 109 16 H 1S -0.00004 0.00001 0.00007 -0.00000 -0.00019 110 2S -0.00018 -0.00032 0.00291 0.00007 -0.00015 111 17 H 1S -0.00002 0.00000 -0.00016 0.00000 -0.00002 112 2S 0.00002 0.00018 -0.00012 0.00006 0.00026 113 18 H 1S -0.00001 -0.00007 -0.00018 -0.00001 0.00001 114 2S -0.00004 -0.00008 0.00003 0.00001 -0.00028 115 19 H 1S -0.00001 -0.00007 -0.00018 -0.00002 0.00002 116 2S 0.00003 -0.00009 0.00003 -0.00003 -0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -10.17040 -0.80056 -0.76195 -0.70773 -0.63729 1 1 C 1S 0.99279 -0.05162 0.09222 -0.10744 -0.10793 2 2S 0.04997 0.09710 -0.17499 0.20610 0.21074 3 2PX 0.00002 0.03047 -0.03683 0.00619 -0.06249 4 2PY 0.00005 -0.01222 0.01799 -0.01048 0.02182 5 2PZ 0.00000 -0.00247 0.00334 -0.00141 0.00456 6 3S -0.01733 0.07571 -0.14532 0.18755 0.21158 7 3PX -0.00106 0.00482 -0.00494 -0.00225 -0.02251 8 3PY 0.00028 -0.00182 0.00275 -0.00034 0.00929 9 3PZ 0.00007 -0.00047 0.00041 0.00004 0.00179 10 4XX -0.00918 0.00284 -0.00279 -0.00064 -0.00591 11 4YY -0.00910 -0.00017 0.00010 0.00025 0.00075 12 4ZZ -0.00908 -0.00108 0.00117 0.00002 0.00275 13 4XY 0.00008 -0.00222 0.00229 0.00026 0.00541 14 4XZ 0.00001 -0.00042 0.00042 0.00006 0.00096 15 4YZ -0.00001 0.00020 -0.00022 0.00002 -0.00046 16 2 C 1S -0.01688 -0.08945 0.10692 -0.04390 0.05664 17 2S -0.00107 0.16925 -0.20369 0.08472 -0.11141 18 2PX 0.00016 0.02295 0.01897 -0.08991 -0.11030 19 2PY -0.00012 0.02591 -0.02504 0.00392 0.00501 20 2PZ -0.00002 0.00208 -0.00355 0.00367 0.00404 21 3S 0.00458 0.12931 -0.16692 0.07450 -0.10887 22 3PX -0.00205 0.00422 0.00406 -0.02240 -0.03201 23 3PY 0.00109 0.00318 -0.00125 -0.00280 0.00522 24 3PZ 0.00018 0.00051 0.00009 0.00051 0.00168 25 4XX -0.00017 0.00238 -0.00055 -0.00081 0.00565 26 4YY -0.00006 -0.00016 0.00056 -0.00072 -0.00055 27 4ZZ 0.00005 -0.00192 0.00150 -0.00007 -0.00127 28 4XY 0.00012 0.00221 0.00181 -0.00808 -0.00993 29 4XZ 0.00002 0.00008 0.00030 -0.00088 -0.00144 30 4YZ -0.00002 0.00016 -0.00019 0.00020 0.00044 31 3 C 1S 0.00094 -0.11210 0.04713 0.07612 0.08508 32 2S -0.00007 0.21117 -0.08998 -0.14699 -0.16777 33 2PX 0.00013 0.01114 0.06605 -0.06744 0.07794 34 2PY -0.00006 -0.03063 0.01411 0.00831 -0.00494 35 2PZ -0.00001 -0.00445 -0.00060 0.00402 -0.00437 36 3S -0.00025 0.16540 -0.07112 -0.12952 -0.16286 37 3PX -0.00084 0.00260 0.01672 -0.01867 0.02087 38 3PY 0.00071 -0.00305 0.00103 -0.00297 -0.00569 39 3PZ 0.00013 -0.00071 -0.00071 -0.00002 -0.00141 40 4XX -0.00006 0.00354 0.00044 0.00201 0.00777 41 4YY -0.00005 -0.00068 -0.00032 0.00076 -0.00065 42 4ZZ -0.00007 -0.00249 0.00065 0.00006 -0.00184 43 4XY 0.00004 -0.00069 -0.00599 0.00587 -0.00656 44 4XZ 0.00001 -0.00032 -0.00073 0.00066 -0.00130 45 4YZ 0.00000 0.00020 0.00008 -0.00007 0.00042 46 4 C 1S 0.00010 -0.11469 -0.04920 0.08800 -0.07875 47 2S -0.00017 0.21780 0.09472 -0.17032 0.15575 48 2PX 0.00003 -0.00818 0.06766 0.05440 0.09315 49 2PY 0.00001 0.02981 0.01432 -0.00845 -0.00827 50 2PZ 0.00000 0.00328 -0.00035 -0.00037 -0.00924 51 3S 0.00118 0.16268 0.07325 -0.14929 0.15092 52 3PX -0.00088 -0.00412 0.01563 0.01573 0.02280 53 3PY 0.00010 -0.00047 -0.00193 0.00393 -0.01096 54 3PZ 0.00002 -0.00102 -0.00064 0.00194 -0.00343 55 4XX -0.00000 0.00302 -0.00043 0.00302 -0.00749 56 4YY -0.00006 -0.00073 0.00002 0.00045 0.00037 57 4ZZ -0.00006 -0.00270 -0.00091 0.00013 0.00146 58 4XY -0.00004 -0.00071 0.00576 0.00476 0.00688 59 4XZ -0.00001 -0.00020 0.00072 0.00047 0.00091 60 4YZ 0.00000 0.00004 -0.00035 -0.00012 -0.00064 61 5 C 1S 0.00003 -0.08987 -0.10750 -0.03429 -0.05591 62 2S -0.00002 0.17377 0.20988 0.06805 0.11215 63 2PX 0.00001 -0.02367 0.02696 0.11544 -0.10648 64 2PY 0.00001 -0.03198 -0.03132 0.00180 -0.01740 65 2PZ -0.00001 -0.00191 0.00044 0.00915 -0.01878 66 3S 0.00012 0.13471 0.16959 0.05686 0.10970 67 3PX -0.00010 -0.00447 0.00534 0.02397 -0.02636 68 3PY -0.00016 -0.00496 -0.00179 0.00395 -0.00072 69 3PZ 0.00003 -0.00103 -0.00181 0.00062 -0.00694 70 4XX -0.00001 0.00276 0.00156 0.00089 -0.00578 71 4YY 0.00001 -0.00053 -0.00121 -0.00182 0.00215 72 4ZZ -0.00002 -0.00456 -0.00490 -0.00122 -0.00193 73 4XY 0.00001 0.00261 -0.00158 -0.00863 0.00816 74 4XZ 0.00000 0.00065 0.00115 0.00127 -0.00078 75 4YZ 0.00000 -0.00074 -0.00134 -0.00117 -0.00015 76 6 C 1S 0.00005 -0.05314 -0.09987 -0.11891 0.08594 77 2S -0.00002 0.10099 0.19086 0.22899 -0.16787 78 2PX 0.00001 -0.03225 -0.04028 -0.00399 -0.05905 79 2PY 0.00001 0.00784 0.01259 0.00808 0.01137 80 2PZ 0.00001 -0.00492 -0.00703 -0.00260 -0.00843 81 3S 0.00009 0.07541 0.15510 0.20824 -0.17115 82 3PX -0.00008 -0.00273 -0.00283 0.00484 -0.02174 83 3PY -0.00003 0.00000 -0.00078 -0.00200 0.00481 84 3PZ -0.00004 -0.00100 -0.00133 -0.00074 -0.00203 85 4XX -0.00000 0.00301 0.00286 -0.00154 0.00611 86 4YY -0.00001 -0.00069 -0.00067 0.00047 -0.00196 87 4ZZ -0.00001 -0.00123 -0.00151 -0.00026 -0.00197 88 4XY -0.00001 -0.00143 -0.00147 0.00048 -0.00335 89 4XZ 0.00000 0.00076 0.00081 -0.00019 0.00163 90 4YZ -0.00000 -0.00042 -0.00048 0.00000 -0.00072 91 7 H 1S 0.00000 0.02578 0.05501 0.07945 -0.07608 92 2S 0.00005 0.00391 0.01090 0.02090 -0.02613 93 8 H 1S -0.00001 0.02867 0.05693 0.07530 -0.06795 94 2S 0.00001 0.00594 0.01198 0.01757 -0.02108 95 9 H 1S -0.00001 0.02779 0.05680 0.07767 -0.07122 96 2S -0.00002 0.00422 0.01073 0.01880 -0.02364 97 10 H 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1S 0.03366 -0.12125 0.08846 -0.02385 0.01961 100 2S 0.01739 -0.05903 0.06958 -0.02011 0.02013 101 12 H 1S 0.03675 -0.10898 -0.10933 0.03592 -0.12647 102 2S 0.02085 -0.05186 -0.08435 0.02334 -0.10138 103 13 H 1S -0.10929 0.05377 -0.10630 -0.05481 0.01472 104 2S -0.04882 0.03026 -0.07736 -0.04107 0.00963 105 14 H 1S -0.10948 0.04650 0.12189 -0.01366 0.02067 106 2S -0.04799 0.02361 0.08642 -0.01078 0.01099 107 15 H 1S 0.13031 0.00068 0.10299 0.08108 -0.01237 108 2S 0.05691 -0.00479 0.07464 0.06506 -0.00722 109 16 H 1S 0.13059 0.00262 -0.10539 -0.02184 0.10677 110 2S 0.05711 -0.00346 -0.07862 -0.01088 0.08107 111 17 H 1S -0.05353 -0.02426 -0.00738 0.08625 0.11772 112 2S -0.02380 -0.01040 -0.00457 0.06200 0.09311 113 18 H 1S -0.07954 -0.01529 0.06312 0.04120 -0.12030 114 2S -0.03772 -0.00528 0.04854 0.02909 -0.09250 115 19 H 1S -0.07953 -0.01461 -0.06765 -0.05308 0.02077 116 2S -0.03769 -0.00511 -0.05063 -0.04330 0.01631 16 17 18 19 20 O O O O O Eigenvalues -- -0.41865 -0.39543 -0.38665 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0.01749 0.15379 -0.01211 -0.02586 -0.05311 63 2PX -0.11102 0.15758 0.14603 0.31397 0.04949 64 2PY -0.05839 0.11943 -0.13513 0.09157 0.12450 65 2PZ 0.00313 0.01249 0.03989 0.03599 -0.01190 66 3S 0.37137 -2.40855 1.94685 0.07704 -1.01949 67 3PX 0.02800 0.80917 0.72206 1.04649 0.32013 68 3PY -0.25730 0.80371 -0.63731 0.09062 0.26476 69 3PZ 0.00971 -0.07096 0.18998 0.11012 -0.04297 70 4XX 0.22247 -0.27929 0.69738 0.16047 -0.54470 71 4YY -0.15216 -0.05788 -0.42755 -0.23324 0.42599 72 4ZZ -0.07776 0.47659 -0.41489 0.05827 0.28342 73 4XY 0.29712 -0.40506 -0.23301 -0.76033 -0.18874 74 4XZ 0.03568 -0.04074 0.20973 0.07641 -0.04240 75 4YZ 0.10491 0.04983 0.01380 -0.04728 -0.04568 76 6 C 1S -0.00010 -0.02184 0.06337 0.04209 -0.01497 77 2S -0.01757 -0.12109 0.02993 -0.00313 0.13346 78 2PX 0.01478 -0.03224 0.29583 0.19485 -0.12056 79 2PY -0.00186 0.02792 -0.13097 -0.08721 0.04775 80 2PZ 0.00686 -0.00491 0.05450 0.02860 -0.03474 81 3S -0.12940 0.63998 -1.64311 -0.97886 0.10621 82 3PX 0.00534 -0.37145 0.84911 0.53984 -0.02905 83 3PY -0.03379 -0.14976 -0.25750 -0.20187 0.09422 84 3PZ -0.00440 0.02104 0.11532 0.14271 0.06344 85 4XX 0.14251 0.06814 -0.41281 -0.36256 -0.02362 86 4YY -0.08434 -0.04314 0.20719 0.22236 0.02472 87 4ZZ -0.05023 -0.06342 0.31672 0.21050 -0.07562 88 4XY 0.14086 -0.04931 0.52482 0.23439 -0.28954 89 4XZ 0.02289 0.02245 -0.13046 -0.10521 0.04010 90 4YZ 0.04078 -0.06243 0.07789 0.00697 -0.08971 91 7 H 1S -0.06924 0.00847 -0.09987 -0.01942 0.09518 92 2S 0.07909 0.00778 0.04596 -0.05999 -0.11861 93 8 H 1S 0.04575 -0.07554 -0.00646 -0.03722 -0.01470 94 2S -0.01501 -0.08232 0.05188 -0.00359 -0.01041 95 9 H 1S 0.02914 -0.01833 0.01527 0.01019 0.03257 96 2S -0.01713 -0.01122 0.00279 0.02453 0.03237 97 10 H 1S 0.17634 0.08918 0.18704 0.04518 -0.15520 98 2S -0.05804 -0.09980 -0.03317 -0.02024 0.06399 99 11 H 1S -0.03560 0.14504 0.07024 0.06451 -0.01958 100 2S 0.02211 -0.07835 0.02344 -0.02230 0.06800 101 12 H 1S -0.05328 0.11958 -0.03125 0.02111 0.01856 102 2S 0.00593 -0.03588 -0.04025 -0.05651 0.07154 103 13 H 1S -0.11268 -0.11258 -0.09031 0.01849 0.01231 104 2S 0.02585 0.06056 0.06313 -0.04720 -0.02201 105 14 H 1S -0.06884 -0.13123 -0.01919 0.04227 0.00320 106 2S -0.01591 0.04245 -0.02712 -0.09042 0.01302 107 15 H 1S 0.17765 -0.04016 -0.02724 0.00644 -0.00336 108 2S -0.08832 0.01327 -0.00146 -0.03177 -0.04508 109 16 H 1S 0.17840 -0.03865 -0.00106 0.01918 -0.00584 110 2S -0.08373 -0.00954 0.00116 -0.03057 -0.03663 111 17 H 1S -0.09621 0.01164 0.03391 -0.07284 -0.01774 112 2S 0.12754 -0.03327 0.06104 0.03037 0.10353 113 18 H 1S -0.01803 0.05643 0.02038 -0.00925 -0.01324 114 2S 0.03213 0.00921 -0.01855 0.01637 -0.01796 115 19 H 1S -0.00886 0.05454 0.03178 -0.00654 -0.01512 116 2S 0.01950 0.01321 -0.04625 0.00433 -0.01434 111 112 113 114 115 V V V V V Eigenvalues -- 4.09350 4.16131 4.27963 4.32918 4.41590 1 1 C 1S -0.10201 -0.28628 -0.30498 0.11890 0.19886 2 2S 0.65549 1.69200 1.67441 -0.64707 -1.14642 3 2PX 0.01838 0.01899 -0.04993 0.03045 0.06848 4 2PY -0.00801 -0.01839 0.00774 -0.00914 -0.04193 5 2PZ -0.00156 -0.00273 0.00254 -0.00268 -0.00680 6 3S 0.27202 1.14427 1.73090 -0.79439 -1.51637 7 3PX -0.09429 -0.07744 0.07436 -0.05786 -0.14942 8 3PY 0.01968 0.05645 0.05875 -0.00219 0.07848 9 3PZ 0.00284 0.01055 0.00487 0.01500 0.00765 10 4XX -0.37392 -1.03277 -1.16551 0.47977 0.89406 11 4YY -0.39164 -1.08120 -1.14833 0.45051 0.79243 12 4ZZ -0.40567 -1.10983 -1.15187 0.44399 0.72456 13 4XY -0.03559 -0.07456 0.03115 -0.03927 -0.11492 14 4XZ -0.00602 -0.01136 0.00434 -0.00353 -0.02104 15 4YZ 0.00381 0.00601 -0.00050 0.00094 0.01382 16 2 C 1S -0.11952 -0.27073 -0.02783 -0.07771 -0.32858 17 2S 0.69086 1.46567 0.09450 0.40049 1.75044 18 2PX 0.01764 -0.02452 -0.10522 0.03937 0.02196 19 2PY 0.01467 0.03041 0.00017 -0.00078 -0.05812 20 2PZ -0.00110 0.00528 0.00382 0.00361 -0.00988 21 3S 0.43468 1.09462 0.21435 0.42337 2.26743 22 3PX -0.04884 0.08897 0.28193 -0.13471 -0.02998 23 3PY 0.03418 -0.04704 -0.02212 -0.03810 0.04371 24 3PZ 0.01302 -0.01312 -0.01398 -0.03682 0.02236 25 4XX -0.39434 -0.89653 -0.05869 -0.29579 -1.35639 26 4YY -0.42485 -0.95806 -0.10869 -0.27454 -1.25587 27 4ZZ -0.47080 -1.05185 -0.10049 -0.29490 -1.20864 28 4XY 0.02111 -0.01685 -0.19313 0.08132 0.05464 29 4XZ -0.00192 -0.00774 -0.02406 0.00842 0.01249 30 4YZ 0.00478 0.01319 0.00583 0.00024 -0.00851 31 3 C 1S -0.12334 -0.19272 0.28034 -0.17529 -0.00124 32 2S 0.76934 1.10793 -1.46298 0.94077 -0.01582 33 2PX 0.02045 -0.06354 -0.05688 -0.02914 -0.06689 34 2PY -0.02813 -0.01442 -0.00070 0.02341 -0.01769 35 2PZ -0.00517 0.00092 0.00101 -0.00107 0.00195 36 3S 0.16403 0.68535 -1.44391 1.05907 -0.06347 37 3PX -0.06266 0.25822 0.19705 0.03837 0.25132 38 3PY 0.09029 0.02683 -0.09349 0.00264 0.08044 39 3PZ 0.03052 -0.00855 -0.01535 0.03069 -0.00915 40 4XX -0.41673 -0.68410 1.01167 -0.69900 0.00069 41 4YY -0.45178 -0.69004 1.02348 -0.65858 0.02318 42 4ZZ -0.49259 -0.75674 1.06305 -0.65656 -0.00586 43 4XY -0.02920 0.07638 0.09079 0.06975 0.17020 44 4XZ -0.00438 0.00582 0.01165 0.00818 0.02069 45 4YZ 0.00290 0.00689 -0.00698 0.00373 -0.00517 46 4 C 1S -0.20658 -0.03301 0.24838 0.12271 0.26649 47 2S 1.19257 0.23491 -1.29610 -0.57504 -1.43996 48 2PX 0.06292 -0.10179 0.05976 -0.06265 0.02632 49 2PY 0.05111 -0.02139 0.00632 -0.02749 0.06567 50 2PZ 0.00977 0.00022 -0.00140 0.00250 0.00605 51 3S 0.67564 0.04846 -1.27639 -0.82946 -1.75477 52 3PX -0.17152 0.27821 -0.09948 0.06401 -0.02172 53 3PY -0.02785 0.04217 0.03971 0.06119 0.00083 54 3PZ -0.03943 -0.00559 0.01707 -0.02088 0.00457 55 4XX -0.66659 -0.14246 0.89665 0.44903 1.11438 56 4YY -0.71753 -0.14977 0.90199 0.39289 1.04989 57 4ZZ -0.81729 -0.13076 0.94157 0.45985 0.97810 58 4XY 0.05650 -0.13111 0.10764 -0.14863 0.06828 59 4XZ -0.00066 -0.01433 0.01313 -0.01994 0.00062 60 4YZ 0.01066 0.00143 -0.00541 0.01773 -0.00317 61 5 C 1S -0.31992 0.17292 -0.03364 0.22105 -0.16357 62 2S 2.01259 -1.04876 0.19386 -1.40822 1.06795 63 2PX -0.00177 -0.06286 0.10068 0.10535 0.01824 64 2PY -0.00336 -0.02040 0.02392 -0.06344 0.07869 65 2PZ 0.01053 -0.00877 0.01118 0.01118 -0.00034 66 3S 0.90424 -0.64021 0.23896 -1.18817 1.11976 67 3PX 0.04050 0.20788 -0.23881 -0.23276 -0.03448 68 3PY -0.06582 0.01524 0.00462 0.01182 -0.11287 69 3PZ -0.00600 0.03414 -0.03984 0.01232 -0.02015 70 4XX -1.17082 0.66095 -0.13497 1.08972 -0.84479 71 4YY -1.23427 0.67237 -0.15807 0.86264 -0.69712 72 4ZZ -1.23697 0.67256 -0.13223 0.85854 -0.62321 73 4XY 0.01198 0.06366 -0.14448 -0.11521 -0.07557 74 4XZ 0.00919 -0.00414 0.01185 0.04983 -0.01845 75 4YZ 0.01694 -0.00118 -0.01165 -0.01995 -0.00191 76 6 C 1S -0.22436 0.15860 -0.17002 -0.36339 0.08973 77 2S 1.35417 -0.88186 0.91235 2.08516 -0.57314 78 2PX -0.07647 0.02799 0.02619 0.12394 -0.05233 79 2PY 0.03206 -0.02217 0.00514 -0.04722 0.03740 80 2PZ -0.00524 -0.00254 0.00739 0.01493 -0.00527 81 3S 0.75151 -0.77066 1.01365 2.21884 -0.62356 82 3PX 0.16166 -0.01438 -0.03800 -0.10798 0.06997 83 3PY -0.04200 0.02148 -0.03333 0.02213 -0.05664 84 3PZ -0.00586 0.02603 -0.01313 -0.01046 0.00600 85 4XX -0.73925 0.53487 -0.65006 -1.55738 0.45103 86 4YY -0.84952 0.58116 -0.62133 -1.39537 0.37831 87 4ZZ -0.88167 0.61068 -0.64207 -1.35992 0.32561 88 4XY -0.07614 0.04293 0.00449 0.10161 -0.05975 89 4XZ 0.02555 -0.01159 -0.00449 -0.03488 0.02399 90 4YZ -0.01145 0.00793 -0.00371 0.01453 -0.01717 91 7 H 1S 0.07730 -0.04176 0.02994 0.05991 -0.01393 92 2S -0.23444 0.14651 -0.15357 -0.37655 0.11481 93 8 H 1S 0.08207 -0.04133 0.02949 0.05290 -0.00803 94 2S -0.21229 0.16436 -0.21745 -0.39886 0.05578 95 9 H 1S 0.08244 -0.04271 0.03211 0.04750 0.00288 96 2S -0.26352 0.20044 -0.21468 -0.36435 0.04499 97 10 H 1S 0.15230 -0.05484 -0.00082 -0.05005 0.02981 98 2S -0.25104 0.16726 -0.07602 0.24297 -0.16685 99 11 H 1S 0.08100 0.01275 -0.05155 -0.00012 -0.03049 100 2S -0.18454 -0.00301 0.29831 0.19891 0.33532 101 12 H 1S 0.07858 0.01024 -0.04817 -0.02698 -0.01328 102 2S -0.24086 0.01290 0.29367 0.20988 0.30885 103 13 H 1S 0.05240 0.06632 -0.05359 0.03564 -0.00521 104 2S -0.10791 -0.19132 0.35968 -0.21852 -0.01759 105 14 H 1S 0.06563 0.05994 -0.05483 0.00677 0.00980 106 2S -0.15498 -0.17279 0.35669 -0.19457 -0.03817 107 15 H 1S 0.04350 0.08300 0.00241 0.02255 0.02576 108 2S -0.10223 -0.29525 -0.06468 -0.10360 -0.40535 109 16 H 1S 0.04320 0.08340 0.00178 0.01639 0.02876 110 2S -0.08833 -0.30262 -0.06639 -0.13582 -0.39227 111 17 H 1S 0.04157 0.09467 0.05621 -0.01262 -0.01733 112 2S -0.11528 -0.27765 -0.26912 0.10993 0.22632 113 18 H 1S 0.03954 0.08515 0.05730 -0.01453 -0.01001 114 2S -0.08579 -0.28464 -0.37101 0.14294 0.22206 115 19 H 1S 0.04182 0.08381 0.05780 -0.01634 -0.00884 116 2S -0.09276 -0.28074 -0.37151 0.15942 0.21320 116 V Eigenvalues -- 4.54936 1 1 C 1S -0.09976 2 2S 0.57518 3 2PX -0.03353 4 2PY 0.03149 5 2PZ 0.00502 6 3S 0.96700 7 3PX 0.17552 8 3PY -0.09597 9 3PZ -0.02160 10 4XX -0.47571 11 4YY -0.41884 12 4ZZ -0.33881 13 4XY 0.06628 14 4XZ 0.01230 15 4YZ -0.01275 16 2 C 1S 0.24645 17 2S -1.31444 18 2PX 0.00854 19 2PY 0.08205 20 2PZ 0.00756 21 3S -2.22126 22 3PX -0.12684 23 3PY -0.24703 24 3PZ -0.01249 25 4XX 1.09047 26 4YY 0.99031 27 4ZZ 0.86605 28 4XY 0.06164 29 4XZ -0.00127 30 4YZ 0.01468 31 3 C 1S -0.31773 32 2S 1.65828 33 2PX -0.00610 34 2PY 0.09708 35 2PZ 0.01303 36 3S 2.91436 37 3PX 0.06506 38 3PY -0.30177 39 3PZ -0.04676 40 4XX -1.38524 41 4YY -1.25575 42 4ZZ -1.11852 43 4XY -0.00986 44 4XZ 0.01034 45 4YZ -0.02053 46 4 C 1S 0.26880 47 2S -1.42080 48 2PX -0.00170 49 2PY 0.09950 50 2PZ 0.01038 51 3S -2.46887 52 3PX 0.15740 53 3PY -0.27484 54 3PZ -0.03523 55 4XX 1.19475 56 4YY 1.07639 57 4ZZ 0.94337 58 4XY -0.01847 59 4XZ -0.01515 60 4YZ 0.01226 61 5 C 1S -0.12702 62 2S 0.79188 63 2PX 0.01940 64 2PY 0.06954 65 2PZ -0.00043 66 3S 1.15602 67 3PX -0.16628 68 3PY -0.19062 69 3PZ -0.00644 70 4XX -0.65614 71 4YY -0.55275 72 4ZZ -0.46379 73 4XY -0.06869 74 4XZ -0.00875 75 4YZ -0.01056 76 6 C 1S 0.05302 77 2S -0.32172 78 2PX -0.03645 79 2PY 0.02453 80 2PZ -0.00529 81 3S -0.45193 82 3PX 0.09187 83 3PY 0.00100 84 3PZ 0.00545 85 4XX 0.27226 86 4YY 0.23468 87 4ZZ 0.17809 88 4XY -0.04604 89 4XZ 0.02326 90 4YZ -0.01587 91 7 H 1S -0.01016 92 2S 0.05927 93 8 H 1S 0.00119 94 2S 0.04958 95 9 H 1S 0.01600 96 2S 0.02329 97 10 H 1S 0.01493 98 2S -0.10415 99 11 H 1S 0.00920 100 2S 0.26572 101 12 H 1S 0.01991 102 2S 0.24411 103 13 H 1S -0.01637 104 2S -0.33462 105 14 H 1S -0.00521 106 2S -0.34738 107 15 H 1S 0.01010 108 2S 0.24021 109 16 H 1S 0.01205 110 2S 0.24981 111 17 H 1S 0.00969 112 2S -0.13526 113 18 H 1S -0.01462 114 2S -0.07532 115 19 H 1S -0.01403 116 2S -0.08107 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.17935 -10.17669 -10.17629 -10.17482 -10.17040 1 1 C 1S -0.00018 0.01660 -0.00005 -0.00198 0.99279 2 2S -0.00018 0.00056 -0.00004 -0.00022 0.04997 3 2PX -0.00003 -0.00005 -0.00001 -0.00011 0.00002 4 2PY -0.00003 0.00008 -0.00001 -0.00003 0.00005 5 2PZ -0.00000 0.00001 0.00000 0.00000 0.00000 6 3S 0.00098 0.00466 0.00015 -0.00002 -0.01733 7 3PX 0.00064 0.00192 0.00013 -0.00010 -0.00106 8 3PY 0.00013 -0.00107 0.00003 0.00026 0.00028 9 3PZ -0.00001 -0.00019 -0.00004 0.00004 0.00007 10 4XX 0.00000 -0.00048 -0.00000 -0.00002 -0.00918 11 4YY -0.00008 -0.00039 -0.00001 0.00002 -0.00910 12 4ZZ -0.00004 -0.00024 -0.00001 -0.00007 -0.00908 13 4XY -0.00002 0.00017 -0.00000 0.00002 0.00008 14 4XZ -0.00000 0.00003 -0.00000 0.00000 0.00001 15 4YZ -0.00000 -0.00003 0.00000 0.00001 -0.00001 16 2 C 1S 0.00013 0.99134 0.00065 -0.05611 -0.01692 17 2S -0.00002 0.05005 0.00002 -0.00314 -0.00107 18 2PX -0.00010 -0.00004 -0.00001 -0.00004 0.00016 19 2PY 0.00003 0.00001 0.00000 -0.00012 -0.00012 20 2PZ 0.00001 0.00000 -0.00001 -0.00001 -0.00002 21 3S -0.00055 -0.02002 0.00006 0.00620 0.00458 22 3PX 0.00013 -0.00025 0.00014 0.00202 -0.00205 23 3PY -0.00064 -0.00119 0.00005 0.00148 0.00109 24 3PZ -0.00008 -0.00012 0.00008 0.00010 0.00018 25 4XX -0.00006 -0.00900 -0.00001 0.00022 -0.00017 26 4YY -0.00002 -0.00891 0.00000 0.00023 -0.00006 27 4ZZ -0.00004 -0.00878 -0.00001 0.00039 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0.00186 0.00000 0.00000 0.00092 95 9 H 1S -0.00031 0.00254 0.00043 0.00146 0.00232 96 2S -0.00053 0.00250 0.00013 0.00040 0.00058 97 10 H 1S 0.00003 0.00000 0.00004 0.00000 0.00001 98 2S 0.00041 0.00020 0.00015 0.00001 0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00003 0.00001 0.00001 -0.00001 0.00001 101 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 102 2S 0.00001 0.00000 -0.00001 -0.00002 0.00000 103 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 108 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 109 16 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 110 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 91 92 93 94 95 91 7 H 1S 0.21181 92 2S 0.10794 0.14053 93 8 H 1S -0.00041 -0.00601 0.21135 94 2S -0.00593 -0.01564 0.10956 0.14987 95 9 H 1S -0.00041 -0.00660 -0.00042 -0.00715 0.21042 96 2S -0.00702 -0.02070 -0.00732 -0.02404 0.11360 97 10 H 1S -0.00001 -0.00072 0.00000 0.00036 0.00000 98 2S -0.00066 -0.00272 0.00031 0.00393 0.00008 99 11 H 1S 0.00000 0.00001 -0.00000 0.00050 0.00000 100 2S -0.00000 0.00007 0.00047 0.00538 -0.00002 101 12 H 1S 0.00000 -0.00000 0.00000 -0.00002 -0.00000 102 2S -0.00000 -0.00015 -0.00000 -0.00056 0.00011 103 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 2S 0.00000 0.00000 -0.00000 0.00001 -0.00000 105 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 106 2S -0.00000 -0.00000 0.00000 -0.00001 -0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 108 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 109 16 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 112 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 115 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 116 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 96 97 98 99 100 96 2S 0.16748 97 10 H 1S 0.00014 0.21415 98 2S 0.00083 0.11310 0.15644 99 11 H 1S -0.00001 0.00000 0.00037 0.21456 100 2S -0.00061 0.00036 0.00450 0.11678 0.17159 101 12 H 1S 0.00012 0.00000 0.00004 -0.00048 -0.00836 102 2S 0.00248 0.00009 0.00047 -0.00850 -0.02899 103 13 H 1S -0.00000 -0.00000 0.00039 0.00000 0.00041 104 2S -0.00000 0.00032 0.00393 0.00041 0.00498 105 14 H 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00064 106 2S 0.00001 0.00001 0.00002 -0.00073 -0.00459 107 15 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00038 108 2S 0.00000 -0.00000 0.00001 0.00039 0.00420 109 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00001 110 2S -0.00000 0.00000 0.00000 -0.00002 -0.00047 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 18 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 0.00000 0.00000 0.00000 0.00001 115 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21323 102 2S 0.11966 0.18569 103 13 H 1S -0.00001 -0.00064 0.21498 104 2S -0.00067 -0.00423 0.11663 0.16816 105 14 H 1S 0.00000 0.00042 -0.00049 -0.00778 0.21433 106 2S 0.00044 0.00543 -0.00779 -0.02434 0.11479 107 15 H 1S -0.00000 -0.00002 0.00000 0.00043 -0.00001 108 2S -0.00002 -0.00045 0.00043 0.00510 -0.00069 109 16 H 1S -0.00000 0.00042 -0.00001 -0.00068 0.00000 110 2S 0.00046 0.00484 -0.00069 -0.00413 0.00043 111 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 112 2S 0.00000 0.00000 0.00001 -0.00004 0.00001 113 18 H 1S -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 114 2S -0.00000 0.00001 -0.00002 -0.00035 0.00039 115 19 H 1S 0.00000 0.00000 -0.00000 0.00037 -0.00000 116 2S 0.00000 0.00000 0.00039 0.00409 -0.00002 106 107 108 109 110 106 2S 0.16611 107 15 H 1S -0.00067 0.21499 108 2S -0.00408 0.11632 0.16511 109 16 H 1S 0.00042 -0.00049 -0.00782 0.21497 110 2S 0.00506 -0.00783 -0.02412 0.11631 0.16534 111 17 H 1S -0.00000 -0.00001 -0.00046 -0.00001 -0.00046 112 2S -0.00003 -0.00043 -0.00181 -0.00043 -0.00183 113 18 H 1S 0.00035 -0.00001 -0.00058 0.00000 0.00037 114 2S 0.00395 -0.00060 -0.00333 0.00042 0.00447 115 19 H 1S -0.00002 0.00000 0.00037 -0.00001 -0.00058 116 2S -0.00034 0.00042 0.00448 -0.00060 -0.00331 111 112 113 114 115 111 17 H 1S 0.21204 112 2S 0.11014 0.14639 113 18 H 1S -0.00042 -0.00644 0.21178 114 2S -0.00649 -0.01803 0.10987 0.14751 115 19 H 1S -0.00042 -0.00644 -0.00043 -0.00664 0.21180 116 2S -0.00649 -0.01798 -0.00665 -0.01915 0.11003 116 116 2S 0.14785 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99188 0.99594 0.99594 0.00000 2 2S 0.67719 0.33859 0.33860 -0.00001 3 2PX 0.69985 0.34989 0.34996 -0.00007 4 2PY 0.70671 0.35333 0.35338 -0.00005 5 2PZ 0.71315 0.35656 0.35659 -0.00002 6 3S 0.63478 0.31737 0.31742 -0.00005 7 3PX 0.30452 0.15222 0.15230 -0.00009 8 3PY 0.33224 0.16610 0.16615 -0.00005 9 3PZ 0.35360 0.17680 0.17680 -0.00000 10 4XX 0.00047 0.00023 0.00023 -0.00000 11 4YY -0.00081 -0.00040 -0.00040 -0.00000 12 4ZZ 0.00501 0.00251 0.00250 0.00001 13 4XY 0.00955 0.00478 0.00477 0.00000 14 4XZ 0.00201 0.00101 0.00100 0.00000 15 4YZ 0.01130 0.00565 0.00565 0.00001 16 2 C 1S 1.99210 0.99605 0.99605 -0.00000 17 2S 0.68010 0.34000 0.34010 -0.00010 18 2PX 0.68805 0.34403 0.34402 0.00002 19 2PY 0.69673 0.34844 0.34830 0.00014 20 2PZ 0.71443 0.35752 0.35691 0.00062 21 3S 0.59283 0.29650 0.29634 0.00016 22 3PX 0.24155 0.12094 0.12061 0.00033 23 3PY 0.28942 0.14473 0.14469 0.00004 24 3PZ 0.32773 0.16387 0.16386 0.00001 25 4XX -0.00347 -0.00173 -0.00173 0.00000 26 4YY -0.00244 -0.00122 -0.00123 0.00001 27 4ZZ 0.00515 0.00258 0.00257 0.00001 28 4XY 0.00886 0.00443 0.00443 -0.00001 29 4XZ 0.00337 0.00169 0.00168 0.00001 30 4YZ 0.01383 0.00692 0.00691 0.00001 31 3 C 1S 1.99211 0.99606 0.99605 0.00001 32 2S 0.68141 0.34148 0.33993 0.00155 33 2PX 0.68892 0.34663 0.34229 0.00434 34 2PY 0.69430 0.34771 0.34659 0.00112 35 2PZ 0.71484 0.35793 0.35691 0.00102 36 3S 0.59428 0.29748 0.29679 0.00069 37 3PX 0.23864 0.11886 0.11978 -0.00092 38 3PY 0.28574 0.14327 0.14247 0.00080 39 3PZ 0.33406 0.16770 0.16636 0.00135 40 4XX -0.00349 -0.00174 -0.00175 0.00002 41 4YY -0.00266 -0.00137 -0.00129 -0.00008 42 4ZZ 0.00519 0.00257 0.00262 -0.00005 43 4XY 0.00864 0.00433 0.00432 0.00001 44 4XZ 0.00338 0.00167 0.00171 -0.00004 45 4YZ 0.01392 0.00695 0.00696 -0.00001 46 4 C 1S 1.99211 0.99605 0.99607 -0.00002 47 2S 0.68173 0.33860 0.34314 -0.00454 48 2PX 0.70063 0.34445 0.35619 -0.01174 49 2PY 0.70013 0.34542 0.35471 -0.00928 50 2PZ 0.70554 0.34897 0.35656 -0.00759 51 3S 0.59294 0.28926 0.30368 -0.01441 52 3PX 0.24998 0.11848 0.13150 -0.01301 53 3PY 0.28809 0.13949 0.14860 -0.00910 54 3PZ 0.33449 0.15980 0.17469 -0.01489 55 4XX -0.00285 -0.00137 -0.00148 0.00011 56 4YY -0.00202 -0.00109 -0.00094 -0.00015 57 4ZZ 0.00386 0.00202 0.00184 0.00018 58 4XY 0.00897 0.00458 0.00439 0.00019 59 4XZ 0.00440 0.00327 0.00113 0.00214 60 4YZ 0.01420 0.00899 0.00521 0.00379 61 5 C 1S 1.99176 0.99582 0.99595 -0.00013 62 2S 0.69909 0.36254 0.33655 0.02599 63 2PX 0.70286 0.36412 0.33875 0.02537 64 2PY 0.70363 0.37999 0.32365 0.05634 65 2PZ 0.59718 0.53102 0.06616 0.46486 66 3S 0.57003 0.32150 0.24853 0.07296 67 3PX 0.18254 0.10076 0.08178 0.01898 68 3PY 0.24192 0.14361 0.09832 0.04529 69 3PZ 0.39872 0.35873 0.04000 0.31873 70 4XX 0.00180 -0.00264 0.00445 -0.00709 71 4YY 0.00802 0.00107 0.00694 -0.00587 72 4ZZ -0.02045 -0.00527 -0.01518 0.00992 73 4XY 0.00906 0.00448 0.00458 -0.00009 74 4XZ 0.00386 0.00198 0.00187 0.00011 75 4YZ 0.00488 0.00218 0.00270 -0.00052 76 6 C 1S 1.99185 0.99591 0.99593 -0.00002 77 2S 0.67732 0.33639 0.34093 -0.00454 78 2PX 0.70811 0.34662 0.36148 -0.01486 79 2PY 0.71429 0.35415 0.36014 -0.00598 80 2PZ 0.70615 0.34888 0.35727 -0.00838 81 3S 0.63708 0.31101 0.32606 -0.01505 82 3PX 0.31024 0.14642 0.16382 -0.01740 83 3PY 0.34318 0.16804 0.17515 -0.00711 84 3PZ 0.35714 0.17082 0.18632 -0.01550 85 4XX -0.00065 -0.00063 -0.00002 -0.00061 86 4YY 0.00087 0.00044 0.00043 0.00001 87 4ZZ 0.00243 0.00128 0.00115 0.00013 88 4XY 0.00961 0.00526 0.00435 0.00092 89 4XZ 0.00610 0.00512 0.00098 0.00414 90 4YZ 0.01044 0.00621 0.00423 0.00198 91 7 H 1S 0.52577 0.26565 0.26011 0.00554 92 2S 0.32405 0.16366 0.16040 0.00326 93 8 H 1S 0.52442 0.26788 0.25653 0.01135 94 2S 0.32755 0.16858 0.15896 0.00962 95 9 H 1S 0.52022 0.27701 0.24321 0.03380 96 2S 0.33130 0.18081 0.15050 0.03031 97 10 H 1S 0.52969 0.25603 0.27366 -0.01763 98 2S 0.34819 0.15852 0.18967 -0.03114 99 11 H 1S 0.52878 0.26975 0.25903 0.01072 100 2S 0.33877 0.17380 0.16498 0.00882 101 12 H 1S 0.52442 0.27789 0.24653 0.03135 102 2S 0.34157 0.18494 0.15663 0.02831 103 13 H 1S 0.53114 0.26536 0.26578 -0.00042 104 2S 0.34107 0.17030 0.17077 -0.00047 105 14 H 1S 0.53033 0.26494 0.26540 -0.00046 106 2S 0.33627 0.16897 0.16729 0.00168 107 15 H 1S 0.53127 0.26572 0.26555 0.00016 108 2S 0.33857 0.16923 0.16934 -0.00011 109 16 H 1S 0.53123 0.26573 0.26550 0.00023 110 2S 0.33902 0.16938 0.16964 -0.00026 111 17 H 1S 0.52711 0.26360 0.26352 0.00008 112 2S 0.33163 0.16586 0.16577 0.00009 113 18 H 1S 0.52688 0.26348 0.26340 0.00009 114 2S 0.33149 0.16577 0.16572 0.00004 115 19 H 1S 0.52694 0.26347 0.26347 0.00001 116 2S 0.33203 0.16603 0.16599 0.00004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064454 0.371339 -0.041495 0.003490 -0.000106 0.000001 2 C 0.371339 4.959446 0.380337 -0.035423 0.003419 -0.000117 3 C -0.041495 0.380337 4.983930 0.378266 -0.033705 0.002998 4 C 0.003490 -0.035423 0.378266 4.978800 0.399873 -0.040284 5 C -0.000106 0.003419 -0.033705 0.399873 5.177061 0.382362 6 C 0.000001 -0.000117 0.002998 -0.040284 0.382362 5.076142 7 H -0.000000 0.000001 -0.000120 0.003642 -0.026512 0.371496 8 H 0.000000 -0.000002 0.000087 -0.005562 -0.039548 0.373192 9 H -0.000000 0.000004 -0.000042 -0.001661 -0.043024 0.361700 10 H -0.000002 0.000118 -0.004502 -0.049443 0.371483 -0.048638 11 H 0.000002 -0.003645 -0.035855 0.367620 -0.044120 -0.005167 12 H 0.000037 -0.003052 -0.042069 0.360463 -0.050212 0.000375 13 H -0.003034 -0.040817 0.373749 -0.040154 -0.003405 0.000060 14 H -0.002673 -0.039650 0.373275 -0.040387 0.001246 0.000056 15 H -0.038699 0.376633 -0.040263 -0.003437 0.000079 0.000002 16 H -0.038444 0.376324 -0.040438 -0.003536 0.000018 0.000000 17 H 0.371601 -0.027243 0.004022 -0.000128 0.000001 -0.000000 18 H 0.377544 -0.034711 -0.004340 0.000035 -0.000002 -0.000000 19 H 0.377442 -0.034698 -0.004552 0.000029 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000002 0.000002 0.000037 2 C 0.000001 -0.000002 0.000004 0.000118 -0.003645 -0.003052 3 C -0.000120 0.000087 -0.000042 -0.004502 -0.035855 -0.042069 4 C 0.003642 -0.005562 -0.001661 -0.049443 0.367620 0.360463 5 C -0.026512 -0.039548 -0.043024 0.371483 -0.044120 -0.050212 6 C 0.371496 0.373192 0.361700 -0.048638 -0.005167 0.000375 7 H 0.568223 -0.027986 -0.034739 -0.004110 0.000079 -0.000154 8 H -0.027986 0.580353 -0.038939 0.004606 0.006341 -0.000577 9 H -0.034739 -0.038939 0.605104 0.001045 -0.000633 0.002700 10 H -0.004110 0.004606 0.001045 0.596793 0.005236 0.000599 11 H 0.000079 0.006341 -0.000633 0.005236 0.619706 -0.046327 12 H -0.000154 -0.000577 0.002700 0.000599 -0.046327 0.638226 13 H 0.000004 0.000009 -0.000004 0.004647 0.005805 -0.005551 14 H -0.000005 -0.000012 0.000009 0.000035 -0.005957 0.006280 15 H 0.000000 -0.000002 0.000000 0.000008 0.004972 -0.000488 16 H 0.000000 0.000000 -0.000000 0.000004 -0.000512 0.005724 17 H 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000003 18 H 0.000000 0.000000 -0.000000 0.000001 0.000005 0.000005 19 H 0.000000 -0.000000 0.000000 -0.000001 0.000006 0.000005 13 14 15 16 17 18 1 C -0.003034 -0.002673 -0.038699 -0.038444 0.371601 0.377544 2 C -0.040817 -0.039650 0.376633 0.376324 -0.027243 -0.034711 3 C 0.373749 0.373275 -0.040263 -0.040438 0.004022 -0.004340 4 C -0.040154 -0.040387 -0.003437 -0.003536 -0.000128 0.000035 5 C -0.003405 0.001246 0.000079 0.000018 0.000001 -0.000002 6 C 0.000060 0.000056 0.000002 0.000000 -0.000000 -0.000000 7 H 0.000004 -0.000005 0.000000 0.000000 0.000000 0.000000 8 H 0.000009 -0.000012 -0.000002 0.000000 -0.000000 0.000000 9 H -0.000004 0.000009 0.000000 -0.000000 0.000000 -0.000000 10 H 0.004647 0.000035 0.000008 0.000004 0.000000 0.000001 11 H 0.005805 -0.005957 0.004972 -0.000512 0.000001 0.000005 12 H -0.005551 0.006280 -0.000488 0.005724 0.000003 0.000005 13 H 0.616399 -0.040391 0.005959 -0.005506 -0.000035 -0.000385 14 H -0.040391 0.610017 -0.005447 0.005913 -0.000030 0.004699 15 H 0.005959 -0.005447 0.612738 -0.040259 -0.002709 -0.004514 16 H -0.005506 0.005913 -0.040259 0.612939 -0.002725 0.005254 17 H -0.000035 -0.000030 -0.002709 -0.002725 0.578703 -0.031381 18 H -0.000385 0.004699 -0.004514 0.005254 -0.031381 0.579041 19 H 0.004853 -0.000377 0.005267 -0.004498 -0.031334 -0.032880 19 1 C 0.377442 2 C -0.034698 3 C -0.004552 4 C 0.000029 5 C 0.000002 6 C 0.000000 7 H 0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000001 11 H 0.000006 12 H 0.000005 13 H 0.004853 14 H -0.000377 15 H 0.005267 16 H -0.004498 17 H -0.031334 18 H -0.032880 19 H 0.579699 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.000537 0.000347 0.000135 -0.000048 -0.000005 -0.000000 2 C 0.000347 0.002232 -0.004204 0.000146 0.000453 -0.000003 3 C 0.000135 -0.004204 0.021796 0.007446 -0.010669 0.000159 4 C -0.000048 0.000146 0.007446 -0.071479 -0.025193 -0.001937 5 C -0.000005 0.000453 -0.010669 -0.025193 1.179254 -0.020871 6 C -0.000000 -0.000003 0.000159 -0.001937 -0.020871 -0.080879 7 H 0.000000 -0.000000 0.000010 0.000147 -0.006283 0.005744 8 H 0.000000 -0.000006 0.000123 0.001095 -0.013550 0.006834 9 H -0.000000 0.000003 -0.000066 -0.000494 -0.031175 0.005769 10 H 0.000001 -0.000070 0.000845 0.001901 -0.007036 0.002106 11 H 0.000004 -0.001261 0.006796 0.005463 -0.013865 0.000949 12 H -0.000028 0.001738 -0.007483 0.004798 -0.031072 -0.000123 13 H 0.000033 -0.000291 0.000570 0.000995 -0.000279 0.000018 14 H -0.000133 0.001948 -0.005503 -0.001104 0.005150 -0.000043 15 H -0.000034 0.000353 -0.000317 -0.000020 0.000005 0.000000 16 H -0.000059 0.000122 0.000082 -0.000037 -0.000003 0.000000 17 H 0.000018 -0.000128 -0.000031 0.000002 0.000000 -0.000000 18 H 0.000048 -0.000143 0.000130 0.000003 -0.000003 0.000000 19 H -0.000062 0.000014 -0.000012 -0.000001 0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000000 0.000001 0.000004 -0.000028 2 C -0.000000 -0.000006 0.000003 -0.000070 -0.001261 0.001738 3 C 0.000010 0.000123 -0.000066 0.000845 0.006796 -0.007483 4 C 0.000147 0.001095 -0.000494 0.001901 0.005463 0.004798 5 C -0.006283 -0.013550 -0.031175 -0.007036 -0.013865 -0.031072 6 C 0.005744 0.006834 0.005769 0.002106 0.000949 -0.000123 7 H 0.013107 0.004147 -0.009028 0.000949 0.000143 -0.000133 8 H 0.004147 0.037047 -0.016464 0.000262 0.002744 -0.001221 9 H -0.009028 -0.016464 0.114490 -0.001188 -0.001333 0.003590 10 H 0.000949 0.000262 -0.001188 -0.045646 0.000302 -0.001147 11 H 0.000143 0.002744 -0.001333 0.000302 0.037529 -0.016596 12 H -0.000133 -0.001221 0.003590 -0.001147 -0.016596 0.107352 13 H 0.000002 0.000005 -0.000011 0.000208 0.000261 -0.001250 14 H -0.000007 -0.000040 0.000015 -0.000260 -0.001465 0.001011 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000099 0.000053 16 H -0.000000 -0.000000 0.000000 -0.000001 -0.000030 0.000165 17 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000003 18 H 0.000000 0.000000 -0.000000 0.000000 0.000006 -0.000004 19 H -0.000000 -0.000000 0.000000 -0.000000 -0.000001 0.000006 13 14 15 16 17 18 1 C 0.000033 -0.000133 -0.000034 -0.000059 0.000018 0.000048 2 C -0.000291 0.001948 0.000353 0.000122 -0.000128 -0.000143 3 C 0.000570 -0.005503 -0.000317 0.000082 -0.000031 0.000130 4 C 0.000995 -0.001104 -0.000020 -0.000037 0.000002 0.000003 5 C -0.000279 0.005150 0.000005 -0.000003 0.000000 -0.000003 6 C 0.000018 -0.000043 0.000000 0.000000 -0.000000 0.000000 7 H 0.000002 -0.000007 -0.000000 -0.000000 -0.000000 0.000000 8 H 0.000005 -0.000040 -0.000000 -0.000000 -0.000000 0.000000 9 H -0.000011 0.000015 0.000000 0.000000 0.000000 -0.000000 10 H 0.000208 -0.000260 0.000000 -0.000001 -0.000000 0.000000 11 H 0.000261 -0.001465 -0.000099 -0.000030 -0.000001 0.000006 12 H -0.001250 0.001011 0.000053 0.000165 0.000003 -0.000004 13 H -0.000510 -0.000606 -0.000023 0.000005 -0.000005 0.000024 14 H -0.000606 0.002273 0.000077 -0.000005 0.000016 -0.000139 15 H -0.000023 0.000077 0.000005 0.000047 0.000020 -0.000012 16 H 0.000005 -0.000005 0.000047 -0.000330 0.000013 -0.000005 17 H -0.000005 0.000016 0.000020 0.000013 0.000314 -0.000105 18 H 0.000024 -0.000139 -0.000012 -0.000005 -0.000105 0.000388 19 H -0.000039 0.000031 0.000002 0.000005 0.000058 -0.000060 19 1 C -0.000062 2 C 0.000014 3 C -0.000012 4 C -0.000001 5 C 0.000000 6 C -0.000000 7 H -0.000000 8 H -0.000000 9 H 0.000000 10 H -0.000000 11 H -0.000001 12 H 0.000006 13 H -0.000039 14 H 0.000031 15 H 0.000002 16 H 0.000005 17 H 0.000058 18 H -0.000060 19 H 0.000103 Mulliken charges and spin densities: 1 2 1 C -0.441457 -0.000322 2 C -0.248262 0.001252 3 C -0.249285 0.009806 4 C -0.272201 -0.078319 5 C -0.094910 1.024856 6 C -0.474177 -0.082276 7 H 0.150181 0.008798 8 H 0.148038 0.020975 9 H 0.148480 0.064108 10 H 0.122121 -0.048773 11 H 0.132442 0.019545 12 H 0.134015 0.059660 13 H 0.127797 -0.000894 14 H 0.133399 0.001216 15 H 0.130160 0.000056 16 H 0.129742 -0.000031 17 H 0.141254 0.000173 18 H 0.141627 0.000127 19 H 0.141035 0.000044 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.017540 0.000021 2 C 0.011641 0.001276 3 C 0.011911 0.010129 4 C -0.005745 0.000886 5 C 0.027211 0.976082 6 C -0.027479 0.011605 Electronic spatial extent (au): = 1124.2764 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0374 Y= -0.1472 Z= -0.1399 Tot= 0.2064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6477 YY= -40.5147 ZZ= -40.6179 XY= 0.0541 XZ= -0.1455 YZ= -0.4429 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0542 YY= 0.0788 ZZ= -0.0245 XY= 0.0541 XZ= -0.1455 YZ= -0.4429 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8104 YYY= 0.6463 ZZZ= 0.0407 XYY= 0.7283 XXY= -0.5866 XXZ= -0.3307 XZZ= -1.2202 YZZ= -0.6109 YYZ= -0.3481 XYZ= -0.3716 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1352.4959 YYYY= -129.3572 ZZZZ= -80.2032 XXXY= 12.1034 XXXZ= 1.1806 YYYX= 1.9872 YYYZ= -2.2083 ZZZX= -0.6652 ZZZY= 0.2774 XXYY= -243.4077 XXZZ= -238.8274 YYZZ= -32.9069 XXYZ= -0.0650 YYXZ= 0.1023 ZZXY= -3.1655 N-N= 2.330299265995D+02 E-N=-1.011713631104D+03 KE= 2.339924746847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182268 15.872521 2 O -10.178459 15.885724 3 O -10.176705 15.884971 4 O -10.175372 15.883055 5 O -10.175070 15.885558 6 O -10.170397 15.882740 7 O -0.800564 1.331598 8 O -0.761951 1.366596 9 O -0.707726 1.370631 10 O -0.637294 1.408485 11 O -0.575446 1.270384 12 O -0.561933 1.245741 13 O -0.468279 0.850943 14 O -0.439212 1.010872 15 O -0.424935 0.971307 16 O -0.418653 1.018308 17 O -0.395427 0.984997 18 O -0.386647 1.216397 19 O -0.376923 1.128578 20 O -0.350256 1.084302 21 O -0.342545 1.138546 22 O -0.325587 1.186374 23 O -0.320516 1.051106 24 O -0.314005 1.442921 25 O -0.177264 1.263185 26 V 0.096307 0.876187 27 V 0.112544 0.957825 28 V 0.122395 0.872506 29 V 0.133389 0.944652 30 V 0.139900 0.991687 31 V 0.158173 0.939706 32 V 0.169692 1.222020 33 V 0.177055 0.982922 34 V 0.182068 1.080766 35 V 0.190732 0.996693 36 V 0.194388 1.077363 37 V 0.200020 0.954773 38 V 0.210135 1.036560 39 V 0.239942 1.427762 40 V 0.255800 1.369468 41 V 0.263377 1.479864 42 V 0.288304 1.482413 43 V 0.317061 1.672401 44 V 0.491888 1.773856 45 V 0.498281 1.635129 46 V 0.530815 1.933021 47 V 0.554586 1.606622 48 V 0.558549 1.947614 49 V 0.573905 1.859667 50 V 0.583865 1.846806 51 V 0.609948 2.093775 52 V 0.619535 2.375304 53 V 0.652375 2.008292 54 V 0.673721 2.219981 55 V 0.712720 2.526593 56 V 0.717278 2.374896 57 V 0.765906 2.341503 58 V 0.790664 2.456234 59 V 0.807822 2.296810 60 V 0.824637 2.759117 61 V 0.848592 2.489477 62 V 0.860112 2.523693 63 V 0.877899 2.517429 64 V 0.898137 2.548494 65 V 0.902742 2.522296 66 V 0.917090 2.466286 67 V 0.924000 2.466625 68 V 0.930264 2.574457 69 V 0.950106 2.574326 70 V 0.958565 2.442282 71 V 0.960101 2.658126 72 V 0.969150 2.458616 73 V 0.986654 2.696943 74 V 1.020493 2.173203 75 V 1.122109 2.233618 76 V 1.162447 2.223353 77 V 1.336711 2.323908 78 V 1.385864 2.374901 79 V 1.402042 2.481479 80 V 1.462521 2.517007 81 V 1.502037 2.681659 82 V 1.512685 2.547170 83 V 1.626547 2.813796 84 V 1.727829 2.864531 85 V 1.786982 2.940476 86 V 1.803012 2.999748 87 V 1.855053 3.019581 88 V 1.914169 3.114153 89 V 1.922308 3.333878 90 V 1.934988 3.228936 91 V 1.974885 3.349440 92 V 2.002427 3.364998 93 V 2.013221 3.283094 94 V 2.024434 3.309905 95 V 2.064671 3.379602 96 V 2.120200 3.386070 97 V 2.184094 3.501312 98 V 2.220856 3.591499 99 V 2.253020 3.618805 100 V 2.276419 3.601286 101 V 2.333690 3.694822 102 V 2.357657 3.697531 103 V 2.405552 3.750667 104 V 2.444600 3.800421 105 V 2.484621 3.898753 106 V 2.589277 4.173472 107 V 2.621616 4.215088 108 V 2.664332 4.307425 109 V 2.780349 4.360774 110 V 2.835943 4.403183 111 V 4.093497 10.145892 112 V 4.161309 10.212688 113 V 4.279629 10.314698 114 V 4.329184 10.204205 115 V 4.415898 10.283381 116 V 4.549360 10.412231 Orbital energies and kinetic energies (beta): 1 2 1 O -10.179353 15.884466 2 O -10.176695 15.885055 3 O -10.176292 15.881796 4 O -10.174818 15.885683 5 O -10.170401 15.882735 6 O -10.168543 15.894484 7 O -0.795150 1.320693 8 O -0.751629 1.358695 9 O -0.705311 1.370739 10 O -0.633834 1.410989 11 O -0.574335 1.240707 12 O -0.543633 1.245838 13 O -0.465345 0.853272 14 O -0.435698 1.014381 15 O -0.419754 1.011429 16 O -0.411252 0.972585 17 O -0.388880 0.976118 18 O -0.382470 1.234279 19 O -0.375241 1.119563 20 O -0.346756 1.085326 21 O -0.339268 1.140500 22 O -0.324176 1.189303 23 O -0.319525 1.048869 24 O -0.311356 1.449131 25 V -0.026752 1.080580 26 V 0.096857 0.875048 27 V 0.113888 0.951597 28 V 0.125180 0.869170 29 V 0.135062 0.938978 30 V 0.141251 0.989082 31 V 0.159524 0.932159 32 V 0.175077 1.157965 33 V 0.180230 0.966511 34 V 0.184830 1.093793 35 V 0.192579 0.995315 36 V 0.199066 1.086740 37 V 0.201144 0.960816 38 V 0.214506 1.055709 39 V 0.241165 1.431010 40 V 0.258643 1.354233 41 V 0.265240 1.509601 42 V 0.297021 1.470714 43 V 0.323576 1.675905 44 V 0.492781 1.771217 45 V 0.500026 1.635148 46 V 0.535090 1.929380 47 V 0.555017 1.598154 48 V 0.574634 1.857249 49 V 0.588165 1.964803 50 V 0.595075 1.829728 51 V 0.617926 2.356861 52 V 0.623868 2.195399 53 V 0.668720 2.066514 54 V 0.677777 2.347330 55 V 0.719483 2.439306 56 V 0.721540 2.443040 57 V 0.774886 2.390538 58 V 0.796808 2.480218 59 V 0.809417 2.308592 60 V 0.827246 2.749578 61 V 0.854357 2.509896 62 V 0.863870 2.512080 63 V 0.883035 2.499726 64 V 0.903225 2.538970 65 V 0.903839 2.512956 66 V 0.921974 2.491245 67 V 0.926003 2.408844 68 V 0.933715 2.621203 69 V 0.952165 2.603187 70 V 0.961622 2.636050 71 V 0.963899 2.465582 72 V 0.972595 2.404847 73 V 0.988085 2.694701 74 V 1.024967 2.168647 75 V 1.129245 2.234703 76 V 1.171920 2.215273 77 V 1.340924 2.316725 78 V 1.388213 2.349579 79 V 1.409807 2.507110 80 V 1.471905 2.492198 81 V 1.504590 2.648099 82 V 1.529990 2.608203 83 V 1.627389 2.813998 84 V 1.732841 2.864591 85 V 1.795820 2.975978 86 V 1.806933 2.970617 87 V 1.862135 3.012533 88 V 1.922359 3.282218 89 V 1.924576 3.148742 90 V 1.949776 3.275914 91 V 1.984877 3.351453 92 V 2.015207 3.333745 93 V 2.020387 3.299786 94 V 2.032568 3.330450 95 V 2.070480 3.371034 96 V 2.136248 3.396556 97 V 2.197398 3.506385 98 V 2.222673 3.585924 99 V 2.256402 3.624240 100 V 2.282435 3.593963 101 V 2.337007 3.690367 102 V 2.363244 3.698987 103 V 2.407740 3.749454 104 V 2.460556 3.789918 105 V 2.494612 3.890086 106 V 2.590630 4.171322 107 V 2.630305 4.199919 108 V 2.672964 4.304762 109 V 2.784623 4.364218 110 V 2.839901 4.403197 111 V 4.106669 10.155259 112 V 4.166292 10.214647 113 V 4.279875 10.313563 114 V 4.337227 10.217846 115 V 4.421098 10.266910 116 V 4.552391 10.405300 Total kinetic energy from orbitals= 2.339924746847D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00006 -0.06991 -0.02494 -0.02332 2 C(13) -0.00101 -1.13740 -0.40585 -0.37940 3 C(13) 0.01066 11.98239 4.27561 3.99689 4 C(13) -0.02433 -27.35274 -9.76014 -9.12389 5 C(13) 0.13194 148.32633 52.92652 49.47634 6 C(13) -0.02647 -29.75750 -10.61822 -9.92603 7 H(1) 0.00489 21.86176 7.80082 7.29230 8 H(1) 0.01004 44.86084 16.00746 14.96397 9 H(1) 0.03010 134.55276 48.01177 44.88197 10 H(1) -0.01416 -63.28149 -22.58041 -21.10843 11 H(1) 0.00948 42.36845 15.11812 14.13259 12 H(1) 0.02799 125.10356 44.64006 41.73006 13 H(1) -0.00038 -1.71226 -0.61098 -0.57115 14 H(1) -0.00041 -1.85385 -0.66150 -0.61838 15 H(1) 0.00015 0.69092 0.24654 0.23047 16 H(1) 0.00022 0.99867 0.35635 0.33312 17 H(1) 0.00007 0.31369 0.11193 0.10463 18 H(1) 0.00008 0.33981 0.12125 0.11335 19 H(1) 0.00000 0.02061 0.00736 0.00688 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002111 -0.001099 -0.001012 2 Atom 0.003419 -0.002419 -0.001000 3 Atom 0.019812 -0.009988 -0.009824 4 Atom 0.007130 -0.001927 -0.005203 5 Atom -0.504897 -0.403223 0.908120 6 Atom 0.013545 -0.007224 -0.006321 7 Atom 0.017145 -0.009785 -0.007360 8 Atom 0.002889 0.001771 -0.004660 9 Atom 0.008514 -0.003324 -0.005190 10 Atom -0.066142 0.060000 0.006141 11 Atom -0.001231 0.008281 -0.007050 12 Atom 0.001687 0.002229 -0.003916 13 Atom 0.008081 -0.004280 -0.003801 14 Atom 0.010152 -0.005573 -0.004579 15 Atom 0.002592 -0.000929 -0.001662 16 Atom 0.003369 -0.001686 -0.001683 17 Atom 0.001321 -0.000655 -0.000666 18 Atom 0.001822 -0.000963 -0.000858 19 Atom 0.001828 -0.000904 -0.000923 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000181 -0.000027 0.000059 2 Atom 0.001857 0.001517 0.001496 3 Atom -0.004244 0.005685 -0.001377 4 Atom 0.014391 0.002427 0.005017 5 Atom -0.056466 -0.192821 0.418693 6 Atom -0.013261 0.000703 0.002135 7 Atom 0.001407 0.003793 0.000550 8 Atom -0.011518 0.007016 -0.006090 9 Atom -0.010329 -0.004284 0.003615 10 Atom -0.012924 -0.003590 -0.030402 11 Atom 0.011882 -0.004416 -0.005265 12 Atom 0.010812 0.004354 0.007188 13 Atom -0.003942 0.004074 -0.001157 14 Atom -0.002681 -0.005260 0.002134 15 Atom 0.002072 -0.001065 -0.000488 16 Atom 0.001540 0.000688 0.000677 17 Atom 0.000232 -0.000046 0.000011 18 Atom -0.000242 -0.000584 0.000089 19 Atom -0.000393 0.000380 -0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.153 -0.055 -0.051 -0.0536 0.8999 -0.4327 1 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 -0.0174 0.4324 0.9015 Bcc 0.0021 0.285 0.102 0.095 0.9984 0.0559 -0.0075 Baa -0.0035 -0.466 -0.166 -0.155 -0.1391 0.8828 -0.4488 2 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.4233 0.3567 0.8328 Bcc 0.0046 0.618 0.220 0.206 0.8952 0.3058 0.3241 Baa -0.0113 -1.521 -0.543 -0.507 -0.0594 0.6161 0.7854 3 C(13) Bbb -0.0102 -1.362 -0.486 -0.454 0.2220 0.7753 -0.5913 Bcc 0.0215 2.883 1.029 0.962 0.9732 -0.1392 0.1828 Baa -0.0134 -1.799 -0.642 -0.600 -0.5150 0.7906 -0.3313 4 C(13) Bbb -0.0053 -0.712 -0.254 -0.238 -0.3572 0.1534 0.9213 Bcc 0.0187 2.511 0.896 0.838 0.7792 0.5928 0.2034 Baa -0.5308 -71.223 -25.414 -23.757 0.9914 0.0622 0.1148 5 C(13) Bbb -0.5255 -70.517 -25.162 -23.522 -0.0273 0.9586 -0.2836 Bcc 1.0563 141.740 50.576 47.279 -0.1276 0.2781 0.9520 Baa -0.0143 -1.919 -0.685 -0.640 0.4196 0.8670 -0.2688 6 C(13) Bbb -0.0057 -0.765 -0.273 -0.255 0.1279 0.2367 0.9631 Bcc 0.0200 2.685 0.958 0.896 0.8986 -0.4385 -0.0116 Baa -0.0099 -5.293 -1.889 -1.765 -0.0272 0.9848 -0.1714 7 H(1) Bbb -0.0079 -4.203 -1.500 -1.402 -0.1569 0.1652 0.9737 Bcc 0.0178 9.496 3.388 3.167 0.9872 0.0533 0.1500 Baa -0.0094 -5.007 -1.786 -1.670 0.7390 0.5534 -0.3841 8 H(1) Bbb -0.0083 -4.444 -1.586 -1.482 0.0309 0.5417 0.8400 Bcc 0.0177 9.451 3.372 3.152 0.6730 -0.6326 0.3833 Baa -0.0096 -5.129 -1.830 -1.711 0.4193 0.8584 -0.2954 9 H(1) Bbb -0.0063 -3.378 -1.205 -1.127 0.3631 0.1397 0.9212 Bcc 0.0159 8.507 3.036 2.838 0.8321 -0.4935 -0.2531 Baa -0.0681 -36.339 -12.967 -12.121 0.9876 0.1229 0.0981 10 H(1) Bbb -0.0063 -3.382 -1.207 -1.128 -0.1389 0.3901 0.9102 Bcc 0.0744 39.721 14.173 13.249 -0.0736 0.9125 -0.4023 Baa -0.0098 -5.226 -1.865 -1.743 0.7444 -0.3184 0.5869 11 H(1) Bbb -0.0084 -4.472 -1.596 -1.492 -0.3836 0.5156 0.7662 Bcc 0.0182 9.698 3.461 3.235 0.5466 0.7955 -0.2617 Baa -0.0100 -5.339 -1.905 -1.781 -0.4750 0.7184 -0.5083 12 H(1) Bbb -0.0061 -3.272 -1.168 -1.091 -0.6197 0.1371 0.7728 Bcc 0.0161 8.611 3.073 2.872 0.6248 0.6820 0.3801 Baa -0.0054 -2.899 -1.034 -0.967 0.2998 0.9511 -0.0743 13 H(1) Bbb -0.0051 -2.696 -0.962 -0.899 -0.2504 0.1536 0.9559 Bcc 0.0105 5.595 1.996 1.866 0.9205 -0.2680 0.2842 Baa -0.0074 -3.950 -1.409 -1.317 0.1134 -0.6795 0.7248 14 H(1) Bbb -0.0050 -2.672 -0.954 -0.891 0.3392 0.7122 0.6146 Bcc 0.0124 6.622 2.363 2.209 0.9339 -0.1761 -0.3113 Baa -0.0019 -1.021 -0.364 -0.341 0.2550 -0.0582 0.9652 15 H(1) Bbb -0.0019 -1.007 -0.359 -0.336 -0.3839 0.9101 0.1563 Bcc 0.0038 2.028 0.724 0.677 0.8875 0.4104 -0.2097 Baa -0.0025 -1.307 -0.466 -0.436 -0.1441 0.8028 -0.5786 16 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 -0.2814 0.5273 0.8017 Bcc 0.0039 2.097 0.748 0.699 0.9487 0.2783 0.1499 Baa -0.0007 -0.369 -0.132 -0.123 -0.1085 0.8312 -0.5453 17 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.0443 0.5439 0.8380 Bcc 0.0013 0.720 0.257 0.240 0.9931 0.1151 -0.0222 Baa -0.0010 -0.545 -0.194 -0.182 -0.0777 0.7286 -0.6805 18 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 0.2078 0.6794 0.7037 Bcc 0.0020 1.049 0.374 0.350 0.9751 -0.0868 -0.2042 Baa -0.0010 -0.535 -0.191 -0.178 -0.1883 -0.6161 0.7648 19 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 0.0236 0.7757 0.6307 Bcc 0.0019 1.032 0.368 0.344 0.9818 -0.1368 0.1315 --------------------------------------------------------------------------------- ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H13 2-hexyl radical Storage needed: 41586 in NPA, 54548 in NBO ( 104855605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 2 C 1 S Val( 2S) 1.10151 3 C 1 S Ryd( 3S) 0.00031 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.12783 6 C 1 px Ryd( 3p) 0.00139 7 C 1 py Val( 2p) 1.19956 8 C 1 py Ryd( 3p) 0.00136 9 C 1 pz Val( 2p) 1.23679 10 C 1 pz Ryd( 3p) 0.00104 11 C 1 dxy Ryd( 3d) 0.00089 12 C 1 dxz Ryd( 3d) 0.00016 13 C 1 dyz Ryd( 3d) 0.00115 14 C 1 dx2y2 Ryd( 3d) 0.00044 15 C 1 dz2 Ryd( 3d) 0.00068 16 C 2 S Cor( 1S) 1.99935 17 C 2 S Val( 2S) 1.03488 18 C 2 S Ryd( 3S) 0.00081 19 C 2 S Ryd( 4S) 0.00002 20 C 2 px Val( 2p) 1.03152 21 C 2 px Ryd( 3p) 0.00171 22 C 2 py Val( 2p) 1.14391 23 C 2 py Ryd( 3p) 0.00116 24 C 2 pz Val( 2p) 1.23359 25 C 2 pz Ryd( 3p) 0.00264 26 C 2 dxy Ryd( 3d) 0.00067 27 C 2 dxz Ryd( 3d) 0.00026 28 C 2 dyz Ryd( 3d) 0.00137 29 C 2 dx2y2 Ryd( 3d) 0.00062 30 C 2 dz2 Ryd( 3d) 0.00062 31 C 3 S Cor( 1S) 1.99933 32 C 3 S Val( 2S) 1.03256 33 C 3 S Ryd( 3S) 0.00094 34 C 3 S Ryd( 4S) 0.00002 35 C 3 px Val( 2p) 1.02541 36 C 3 px Ryd( 3p) 0.00237 37 C 3 py Val( 2p) 1.14384 38 C 3 py Ryd( 3p) 0.00160 39 C 3 pz Val( 2p) 1.23582 40 C 3 pz Ryd( 3p) 0.00273 41 C 3 dxy Ryd( 3d) 0.00066 42 C 3 dxz Ryd( 3d) 0.00026 43 C 3 dyz Ryd( 3d) 0.00139 44 C 3 dx2y2 Ryd( 3d) 0.00062 45 C 3 dz2 Ryd( 3d) 0.00060 46 C 4 S Cor( 1S) 1.99930 47 C 4 S Val( 2S) 1.04173 48 C 4 S Ryd( 3S) 0.00099 49 C 4 S Ryd( 4S) 0.00002 50 C 4 px Val( 2p) 1.06211 51 C 4 px Ryd( 3p) 0.00251 52 C 4 py Val( 2p) 1.16589 53 C 4 py Ryd( 3p) 0.00179 54 C 4 pz Val( 2p) 1.23486 55 C 4 pz Ryd( 3p) 0.00215 56 C 4 dxy Ryd( 3d) 0.00069 57 C 4 dxz Ryd( 3d) 0.00042 58 C 4 dyz Ryd( 3d) 0.00142 59 C 4 dx2y2 Ryd( 3d) 0.00064 60 C 4 dz2 Ryd( 3d) 0.00056 61 C 5 S Cor( 1S) 1.99932 62 C 5 S Val( 2S) 1.00631 63 C 5 S Ryd( 3S) 0.00103 64 C 5 S Ryd( 4S) 0.00002 65 C 5 px Val( 2p) 0.97608 66 C 5 px Ryd( 3p) 0.00250 67 C 5 py Val( 2p) 1.10903 68 C 5 py Ryd( 3p) 0.00208 69 C 5 pz Val( 2p) 1.00981 70 C 5 pz Ryd( 3p) 0.00516 71 C 5 dxy Ryd( 3d) 0.00063 72 C 5 dxz Ryd( 3d) 0.00028 73 C 5 dyz Ryd( 3d) 0.00060 74 C 5 dx2y2 Ryd( 3d) 0.00081 75 C 5 dz2 Ryd( 3d) 0.00044 76 C 6 S Cor( 1S) 1.99943 77 C 6 S Val( 2S) 1.11214 78 C 6 S Ryd( 3S) 0.00040 79 C 6 S Ryd( 4S) 0.00001 80 C 6 px Val( 2p) 1.14780 81 C 6 px Ryd( 3p) 0.00123 82 C 6 py Val( 2p) 1.23139 83 C 6 py Ryd( 3p) 0.00207 84 C 6 pz Val( 2p) 1.23616 85 C 6 pz Ryd( 3p) 0.00038 86 C 6 dxy Ryd( 3d) 0.00087 87 C 6 dxz Ryd( 3d) 0.00061 88 C 6 dyz Ryd( 3d) 0.00106 89 C 6 dx2y2 Ryd( 3d) 0.00042 90 C 6 dz2 Ryd( 3d) 0.00050 91 H 7 S Val( 1S) 0.76061 92 H 7 S Ryd( 2S) 0.00088 93 H 8 S Val( 1S) 0.76731 94 H 8 S Ryd( 2S) 0.00133 95 H 9 S Val( 1S) 0.76626 96 H 9 S Ryd( 2S) 0.00204 97 H 10 S Val( 1S) 0.80685 98 H 10 S Ryd( 2S) 0.00111 99 H 11 S Val( 1S) 0.76718 100 H 11 S Ryd( 2S) 0.00190 101 H 12 S Val( 1S) 0.76701 102 H 12 S Ryd( 2S) 0.00255 103 H 13 S Val( 1S) 0.77423 104 H 13 S Ryd( 2S) 0.00178 105 H 14 S Val( 1S) 0.77009 106 H 14 S Ryd( 2S) 0.00192 107 H 15 S Val( 1S) 0.77249 108 H 15 S Ryd( 2S) 0.00164 109 H 16 S Val( 1S) 0.77286 110 H 16 S Ryd( 2S) 0.00168 111 H 17 S Val( 1S) 0.76808 112 H 17 S Ryd( 2S) 0.00083 113 H 18 S Val( 1S) 0.77462 114 H 18 S Ryd( 2S) 0.00109 115 H 19 S Val( 1S) 0.77500 116 H 19 S Ryd( 2S) 0.00109 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.67258 1.99947 4.66568 0.00743 6.67258 C 2 -0.45313 1.99935 4.44390 0.00987 6.45313 C 3 -0.44817 1.99933 4.43763 0.01121 6.44817 C 4 -0.51510 1.99930 4.50459 0.01120 6.51510 C 5 -0.11411 1.99932 4.10124 0.01355 6.11411 C 6 -0.73448 1.99943 4.72748 0.00757 6.73448 H 7 0.23851 0.00000 0.76061 0.00088 0.76149 H 8 0.23136 0.00000 0.76731 0.00133 0.76864 H 9 0.23170 0.00000 0.76626 0.00204 0.76830 H 10 0.19203 0.00000 0.80685 0.00111 0.80797 H 11 0.23092 0.00000 0.76718 0.00190 0.76908 H 12 0.23043 0.00000 0.76701 0.00255 0.76957 H 13 0.22399 0.00000 0.77423 0.00178 0.77601 H 14 0.22799 0.00000 0.77009 0.00192 0.77201 H 15 0.22587 0.00000 0.77249 0.00164 0.77413 H 16 0.22547 0.00000 0.77286 0.00168 0.77453 H 17 0.23110 0.00000 0.76808 0.00083 0.76890 H 18 0.22429 0.00000 0.77462 0.00109 0.77571 H 19 0.22390 0.00000 0.77500 0.00109 0.77610 ======================================================================= * Total * -0.00000 11.99621 36.92311 0.08068 49.00000 Natural Population -------------------------------------------------------- Core 11.99621 ( 99.9684% of 12) Valence 36.92311 ( 99.7922% of 37) Natural Minimal Basis 48.91932 ( 99.8353% of 49) Natural Rydberg Basis 0.08068 ( 0.1647% of 49) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.56) C 2 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.41)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.46)3p( 0.01) C 5 [core]2S( 1.01)2p( 3.09)3p( 0.01) C 6 [core]2S( 1.11)2p( 3.62) H 7 1S( 0.76) H 8 1S( 0.77) H 9 1S( 0.77) H 10 1S( 0.81) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.77) H 17 1S( 0.77) H 18 1S( 0.77) H 19 1S( 0.78) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.04149 2 C 1 S Val( 2S) 0.55075 -0.24705 3 C 1 S Ryd( 3S) 0.00016 1.27392 4 C 1 S Ryd( 4S) 0.00001 4.24099 5 C 1 px Val( 2p) 0.56386 -0.06343 6 C 1 px Ryd( 3p) 0.00070 0.62267 7 C 1 py Val( 2p) 0.59975 -0.06832 8 C 1 py Ryd( 3p) 0.00068 0.64479 9 C 1 pz Val( 2p) 0.61838 -0.07142 10 C 1 pz Ryd( 3p) 0.00052 0.65066 11 C 1 dxy Ryd( 3d) 0.00044 2.22685 12 C 1 dxz Ryd( 3d) 0.00008 1.83715 13 C 1 dyz Ryd( 3d) 0.00057 2.18288 14 C 1 dx2y2 Ryd( 3d) 0.00022 1.94667 15 C 1 dz2 Ryd( 3d) 0.00034 2.11403 16 C 2 S Cor( 1S) 0.99968 -10.04209 17 C 2 S Val( 2S) 0.51735 -0.22625 18 C 2 S Ryd( 3S) 0.00041 1.38900 19 C 2 S Ryd( 4S) 0.00001 4.29861 20 C 2 px Val( 2p) 0.51588 -0.05657 21 C 2 px Ryd( 3p) 0.00086 0.68805 22 C 2 py Val( 2p) 0.57197 -0.06367 23 C 2 py Ryd( 3p) 0.00058 0.64469 24 C 2 pz Val( 2p) 0.61703 -0.06908 25 C 2 pz Ryd( 3p) 0.00132 0.79891 26 C 2 dxy Ryd( 3d) 0.00033 2.29131 27 C 2 dxz Ryd( 3d) 0.00013 1.88743 28 C 2 dyz Ryd( 3d) 0.00069 2.20562 29 C 2 dx2y2 Ryd( 3d) 0.00031 2.01712 30 C 2 dz2 Ryd( 3d) 0.00031 2.13919 31 C 3 S Cor( 1S) 0.99967 -10.03910 32 C 3 S Val( 2S) 0.51736 -0.22240 33 C 3 S Ryd( 3S) 0.00048 1.39846 34 C 3 S Ryd( 4S) 0.00001 4.29214 35 C 3 px Val( 2p) 0.51453 -0.05547 36 C 3 px Ryd( 3p) 0.00122 0.75081 37 C 3 py Val( 2p) 0.57287 -0.06345 38 C 3 py Ryd( 3p) 0.00083 0.67519 39 C 3 pz Val( 2p) 0.61860 -0.06970 40 C 3 pz Ryd( 3p) 0.00134 0.82808 41 C 3 dxy Ryd( 3d) 0.00034 2.29821 42 C 3 dxz Ryd( 3d) 0.00013 1.89559 43 C 3 dyz Ryd( 3d) 0.00070 2.20733 44 C 3 dx2y2 Ryd( 3d) 0.00031 2.02715 45 C 3 dz2 Ryd( 3d) 0.00030 2.14974 46 C 4 S Cor( 1S) 0.99965 -10.04104 47 C 4 S Val( 2S) 0.51722 -0.22665 48 C 4 S Ryd( 3S) 0.00052 1.38001 49 C 4 S Ryd( 4S) 0.00001 4.31057 50 C 4 px Val( 2p) 0.52423 -0.06189 51 C 4 px Ryd( 3p) 0.00129 0.72475 52 C 4 py Val( 2p) 0.57723 -0.06988 53 C 4 py Ryd( 3p) 0.00091 0.67294 54 C 4 pz Val( 2p) 0.61087 -0.07465 55 C 4 pz Ryd( 3p) 0.00112 0.82074 56 C 4 dxy Ryd( 3d) 0.00033 2.31321 57 C 4 dxz Ryd( 3d) 0.00032 1.89128 58 C 4 dyz Ryd( 3d) 0.00090 2.20749 59 C 4 dx2y2 Ryd( 3d) 0.00033 2.05955 60 C 4 dz2 Ryd( 3d) 0.00028 2.15052 61 C 5 S Cor( 1S) 0.99968 -10.05731 62 C 5 S Val( 2S) 0.52711 -0.24550 63 C 5 S Ryd( 3S) 0.00063 0.96816 64 C 5 S Ryd( 4S) 0.00001 4.18282 65 C 5 px Val( 2p) 0.50441 -0.02307 66 C 5 px Ryd( 3p) 0.00126 0.73985 67 C 5 py Val( 2p) 0.59674 -0.04026 68 C 5 py Ryd( 3p) 0.00118 0.82103 69 C 5 pz Val( 2p) 0.89622 -0.16021 70 C 5 pz Ryd( 3p) 0.00444 0.65790 71 C 5 dxy Ryd( 3d) 0.00031 2.27680 72 C 5 dxz Ryd( 3d) 0.00014 1.93439 73 C 5 dyz Ryd( 3d) 0.00023 1.92759 74 C 5 dx2y2 Ryd( 3d) 0.00042 2.24141 75 C 5 dz2 Ryd( 3d) 0.00003 2.06821 76 C 6 S Cor( 1S) 0.99972 -10.04540 77 C 6 S Val( 2S) 0.55234 -0.25381 78 C 6 S Ryd( 3S) 0.00022 1.26204 79 C 6 S Ryd( 4S) 0.00000 4.22022 80 C 6 px Val( 2p) 0.56462 -0.07075 81 C 6 px Ryd( 3p) 0.00064 0.57194 82 C 6 py Val( 2p) 0.61185 -0.07599 83 C 6 py Ryd( 3p) 0.00108 0.65061 84 C 6 pz Val( 2p) 0.61097 -0.07727 85 C 6 pz Ryd( 3p) 0.00028 0.64464 86 C 6 dxy Ryd( 3d) 0.00047 2.17858 87 C 6 dxz Ryd( 3d) 0.00053 1.90722 88 C 6 dyz Ryd( 3d) 0.00062 2.17191 89 C 6 dx2y2 Ryd( 3d) 0.00020 2.03633 90 C 6 dz2 Ryd( 3d) 0.00024 2.03467 91 H 7 S Val( 1S) 0.38435 0.09218 92 H 7 S Ryd( 2S) 0.00050 0.64821 93 H 8 S Val( 1S) 0.39286 0.08326 94 H 8 S Ryd( 2S) 0.00089 0.66254 95 H 9 S Val( 1S) 0.41154 0.06890 96 H 9 S Ryd( 2S) 0.00176 0.65548 97 H 10 S Val( 1S) 0.39009 0.09395 98 H 10 S Ryd( 2S) 0.00054 0.63072 99 H 11 S Val( 1S) 0.39197 0.08510 100 H 11 S Ryd( 2S) 0.00113 0.68082 101 H 12 S Val( 1S) 0.41048 0.07130 102 H 12 S Ryd( 2S) 0.00193 0.68054 103 H 13 S Val( 1S) 0.38679 0.09125 104 H 13 S Ryd( 2S) 0.00090 0.68391 105 H 14 S Val( 1S) 0.38481 0.09664 106 H 14 S Ryd( 2S) 0.00110 0.67453 107 H 15 S Val( 1S) 0.38629 0.09384 108 H 15 S Ryd( 2S) 0.00082 0.67250 109 H 16 S Val( 1S) 0.38637 0.09351 110 H 16 S Ryd( 2S) 0.00086 0.67328 111 H 17 S Val( 1S) 0.38410 0.09528 112 H 17 S Ryd( 2S) 0.00042 0.65139 113 H 18 S Val( 1S) 0.38736 0.09098 114 H 18 S Ryd( 2S) 0.00055 0.66405 115 H 19 S Val( 1S) 0.38751 0.09063 116 H 19 S Ryd( 2S) 0.00055 0.66407 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33618 0.99973 2.33273 0.00372 3.33618 C 2 -0.22686 0.99968 2.22224 0.00495 3.22686 C 3 -0.22868 0.99967 2.22336 0.00566 3.22868 C 4 -0.23523 0.99965 2.22955 0.00603 3.23523 C 5 -0.53281 0.99968 2.52448 0.00865 3.53281 C 6 -0.34377 0.99972 2.33977 0.00429 3.34377 H 7 0.11515 0.00000 0.38435 0.00050 0.38485 H 8 0.10626 0.00000 0.39286 0.00089 0.39374 H 9 0.08669 0.00000 0.41154 0.00176 0.41331 H 10 0.10937 0.00000 0.39009 0.00054 0.39063 H 11 0.10690 0.00000 0.39197 0.00113 0.39310 H 12 0.08759 0.00000 0.41048 0.00193 0.41241 H 13 0.11231 0.00000 0.38679 0.00090 0.38769 H 14 0.11410 0.00000 0.38481 0.00110 0.38590 H 15 0.11289 0.00000 0.38629 0.00082 0.38711 H 16 0.11277 0.00000 0.38637 0.00086 0.38723 H 17 0.11548 0.00000 0.38410 0.00042 0.38452 H 18 0.11209 0.00000 0.38736 0.00055 0.38791 H 19 0.11194 0.00000 0.38751 0.00055 0.38806 ======================================================================= * Total * -0.50000 5.99812 18.95664 0.04523 25.00000 Natural Population -------------------------------------------------------- Core 5.99812 ( 99.9687% of 6) Valence 18.95664 ( 99.7718% of 19) Natural Minimal Basis 24.95477 ( 99.8191% of 25) Natural Rydberg Basis 0.04523 ( 0.1809% of 25) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.78) C 2 [core]2S( 0.52)2p( 1.70) C 3 [core]2S( 0.52)2p( 1.71) C 4 [core]2S( 0.52)2p( 1.71) C 5 [core]2S( 0.53)2p( 2.00)3p( 0.01) C 6 [core]2S( 0.55)2p( 1.79) H 7 1S( 0.38) H 8 1S( 0.39) H 9 1S( 0.41) H 10 1S( 0.39) H 11 1S( 0.39) H 12 1S( 0.41) H 13 1S( 0.39) H 14 1S( 0.38) H 15 1S( 0.39) H 16 1S( 0.39) H 17 1S( 0.38) H 18 1S( 0.39) H 19 1S( 0.39) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 24.82483 0.17517 6 18 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99812 ( 99.969% of 6) Valence Lewis 18.82671 ( 99.088% of 19) ================== ============================ Total Lewis 24.82483 ( 99.299% of 25) ----------------------------------------------------- Valence non-Lewis 0.14220 ( 0.569% of 25) Rydberg non-Lewis 0.03297 ( 0.132% of 25) ================== ============================ Total non-Lewis 0.17517 ( 0.701% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99535) BD ( 1) C 1 - C 2 ( 49.73%) 0.7052* C 1 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0003 0.5335 -0.0104 0.0019 0.7254 0.0001 -0.4279 -0.0125 -0.0741 -0.0014 -0.0145 -0.0025 0.0015 0.0084 -0.0095 ( 50.27%) 0.7090* C 2 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0001 0.5208 -0.0141 0.0008 -0.7292 -0.0125 0.4366 -0.0070 0.0749 -0.0004 -0.0155 -0.0026 0.0015 0.0078 -0.0091 2. (0.99528) BD ( 1) C 1 - H 17 ( 61.56%) 0.7846* C 1 s( 24.03%)p 3.16( 75.91%)d 0.00( 0.06%) -0.0000 -0.4902 -0.0009 0.0006 0.6826 0.0025 0.5399 -0.0122 0.0392 -0.0015 -0.0215 -0.0016 -0.0011 -0.0054 0.0120 ( 38.44%) 0.6200* H 17 s(100.00%) -1.0000 -0.0003 3. (0.99556) BD ( 1) C 1 - H 18 ( 61.34%) 0.7832* C 1 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) 0.0000 0.4873 0.0039 -0.0005 -0.0298 -0.0143 0.4247 0.0026 0.7618 -0.0036 -0.0006 -0.0017 0.0188 -0.0055 0.0162 ( 38.66%) 0.6218* H 18 s(100.00%) 1.0000 0.0012 4. (0.99555) BD ( 1) C 1 - H 19 ( 61.32%) 0.7831* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) 0.0000 0.4872 0.0039 -0.0005 -0.0775 -0.0140 0.5866 0.0016 -0.6416 0.0051 -0.0026 0.0033 -0.0217 -0.0101 0.0077 ( 38.68%) 0.6219* H 19 s(100.00%) 1.0000 0.0012 5. (0.99269) BD ( 1) C 2 - C 3 ( 49.86%) 0.7061* C 2 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0087 0.0011 0.6821 0.0028 0.5084 0.0028 0.0353 0.0005 0.0167 0.0011 0.0008 0.0051 -0.0098 ( 50.14%) 0.7081* C 3 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) 0.0002 0.5249 -0.0111 0.0013 -0.6817 -0.0035 -0.5079 -0.0006 -0.0360 0.0002 0.0166 0.0015 0.0007 0.0047 -0.0092 6. (0.99075) BD ( 1) C 2 - H 15 ( 61.46%) 0.7840* C 2 s( 22.73%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0001 -0.4766 -0.0098 0.0008 -0.0475 0.0052 0.5987 0.0040 -0.6412 0.0132 0.0018 -0.0018 0.0226 0.0108 -0.0077 ( 38.54%) 0.6208* H 15 s(100.00%) -1.0000 -0.0027 7. (0.99079) BD ( 1) C 2 - H 16 ( 61.46%) 0.7840* C 2 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) 0.0001 -0.4765 -0.0098 0.0008 0.0001 0.0044 0.4373 0.0069 0.7621 -0.0123 0.0001 0.0000 -0.0198 0.0059 -0.0164 ( 38.54%) 0.6208* H 16 s(100.00%) -1.0000 -0.0029 8. (0.99231) BD ( 1) C 3 - C 4 ( 49.83%) 0.7059* C 3 s( 27.29%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0002 0.5223 -0.0113 0.0011 0.7296 0.0029 -0.4342 0.0000 -0.0760 -0.0004 -0.0156 -0.0030 0.0014 0.0084 -0.0094 ( 50.17%) 0.7083* C 4 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0002 0.5261 -0.0099 0.0010 -0.7257 0.0000 0.4357 0.0013 0.0791 0.0024 -0.0151 -0.0028 0.0007 0.0082 -0.0094 9. (0.99058) BD ( 1) C 3 - H 13 ( 61.44%) 0.7838* C 3 s( 22.51%)p 3.44( 77.42%)d 0.00( 0.07%) -0.0001 0.4743 0.0094 -0.0010 -0.0486 -0.0005 0.6005 0.0050 -0.6412 0.0121 -0.0015 0.0016 -0.0226 -0.0106 0.0076 ( 38.56%) 0.6210* H 13 s(100.00%) 1.0000 0.0031 10. (0.99066) BD ( 1) C 3 - H 14 ( 61.66%) 0.7852* C 3 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.07%) -0.0001 0.4761 0.0092 -0.0010 -0.0004 0.0001 0.4380 0.0076 0.7620 -0.0101 0.0000 0.0002 0.0197 -0.0059 0.0161 ( 38.34%) 0.6192* H 14 s(100.00%) 1.0000 0.0034 11. (0.99385) BD ( 1) C 4 - C 5 ( 51.23%) 0.7157* C 4 s( 27.85%)p 2.59( 72.12%)d 0.00( 0.04%) 0.0002 0.5275 -0.0162 0.0005 0.6850 0.0089 0.5018 0.0026 0.0110 -0.0001 0.0164 -0.0003 -0.0002 0.0055 -0.0089 ( 48.77%) 0.6984* C 5 s( 34.24%)p 1.92( 65.73%)d 0.00( 0.03%) 0.0001 0.5851 -0.0017 0.0017 -0.6530 -0.0157 -0.4792 -0.0052 -0.0324 -0.0027 0.0163 0.0004 0.0040 0.0041 -0.0048 12. (0.99101) BD ( 1) C 4 - H 11 ( 61.21%) 0.7824* C 4 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) 0.0001 -0.4762 -0.0102 0.0006 -0.0585 0.0002 0.5940 0.0022 -0.6450 0.0116 0.0024 -0.0019 0.0233 0.0105 -0.0066 ( 38.79%) 0.6228* H 11 s(100.00%) -1.0000 -0.0024 13. (0.99364) BD ( 1) C 4 - H 12 ( 60.08%) 0.7751* C 4 s( 21.83%)p 3.58( 78.09%)d 0.00( 0.08%) 0.0001 -0.4671 -0.0117 0.0008 0.0159 -0.0060 0.4520 0.0056 0.7591 -0.0101 -0.0009 -0.0020 -0.0219 0.0070 -0.0156 ( 39.92%) 0.6318* H 12 s(100.00%) -1.0000 -0.0008 14. (0.99634) BD ( 1) C 5 - C 6 ( 49.19%) 0.7014* C 5 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) 0.0000 0.5831 -0.0085 0.0012 0.7426 0.0253 -0.3086 0.0101 0.1100 0.0033 -0.0133 0.0020 0.0013 0.0107 -0.0041 ( 50.81%) 0.7128* C 6 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) 0.0002 0.5367 -0.0164 0.0001 -0.7698 -0.0093 0.3171 0.0128 -0.1337 -0.0005 -0.0112 0.0056 -0.0020 0.0119 -0.0083 15. (0.99255) BD ( 1) C 5 - H 10 ( 61.08%) 0.7816* C 5 s( 29.75%)p 2.36( 70.20%)d 0.00( 0.05%) -0.0003 0.5452 0.0157 -0.0018 -0.0599 0.0051 0.7689 0.0075 -0.3273 0.0047 -0.0033 -0.0000 -0.0134 -0.0185 -0.0012 ( 38.92%) 0.6238* H 10 s(100.00%) 1.0000 0.0066 16. (0.99550) BD ( 1) C 6 - H 7 ( 61.66%) 0.7852* C 6 s( 24.23%)p 3.12( 75.70%)d 0.00( 0.06%) -0.0000 0.4922 0.0026 -0.0002 0.5660 0.0023 0.6283 -0.0117 0.2044 0.0012 0.0210 0.0069 0.0064 -0.0017 -0.0101 ( 38.34%) 0.6192* H 7 s(100.00%) 1.0000 0.0002 17. (0.99582) BD ( 1) C 6 - H 8 ( 61.11%) 0.7817* C 6 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) 0.0000 -0.4887 -0.0050 -0.0001 0.0124 -0.0139 0.5826 -0.0031 -0.6487 0.0018 -0.0007 -0.0009 0.0222 0.0103 -0.0075 ( 38.89%) 0.6236* H 8 s(100.00%) -1.0000 -0.0006 18. (0.99820) BD ( 1) C 6 - H 9 ( 59.96%) 0.7743* C 6 s( 23.08%)p 3.33( 76.85%)d 0.00( 0.07%) 0.0000 0.4803 0.0054 -0.0001 0.2926 0.0098 -0.4053 -0.0000 -0.7201 0.0069 -0.0078 -0.0143 0.0178 -0.0024 0.0119 ( 40.04%) 0.6328* H 9 s(100.00%) 1.0000 -0.0011 19. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (0.99968) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (0.99967) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 22. (0.99965) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 23. (0.99968) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 24. (0.99972) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 25. (0.94027) LP ( 1) C 5 s( 2.04%)p48.01( 97.96%)d 0.00( 0.00%) 0.0000 0.1421 0.0148 0.0006 -0.1304 0.0089 0.2879 -0.0128 0.9367 -0.0455 -0.0001 -0.0000 0.0012 0.0000 0.0014 26. (0.00101) RY*( 1) C 1 s( 1.81%)p46.89( 84.76%)d 7.43( 13.44%) -0.0000 -0.0083 0.1338 0.0103 -0.0129 -0.6304 -0.0161 -0.6689 -0.0013 -0.0479 -0.2055 -0.0088 0.0234 -0.2912 0.0819 27. (0.00066) RY*( 2) C 1 s( 0.00%)p 1.00( 76.63%)d 0.31( 23.37%) 0.0000 -0.0000 0.0001 -0.0001 -0.0007 -0.0339 0.0019 0.0949 -0.0172 -0.8694 0.0472 -0.3133 0.3526 0.0285 0.0905 28. (0.00013) RY*( 3) C 1 s( 13.90%)p 6.14( 85.35%)d 0.05( 0.75%) -0.0000 -0.0103 0.3689 -0.0525 0.0176 -0.6567 -0.0112 0.6422 -0.0019 0.0969 0.0371 0.0010 -0.0113 0.0757 0.0161 29. (0.00006) RY*( 4) C 1 s( 77.40%)p 0.16( 12.29%)d 0.13( 10.31%) 30. (0.00000) RY*( 5) C 1 s( 97.79%)p 0.02( 2.20%)d 0.00( 0.01%) 31. (0.00000) RY*( 6) C 1 s( 2.84%)p 2.12( 6.02%)d32.09( 91.14%) 32. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 33. (0.00000) RY*( 8) C 1 s( 0.06%)p99.99( 11.28%)d99.99( 88.67%) 34. (0.00000) RY*( 9) C 1 s( 6.19%)p 1.45( 9.00%)d13.69( 84.80%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p65.16( 1.31%)d99.99( 98.67%) 36. (0.00138) RY*( 1) C 2 s( 0.01%)p 1.00( 86.78%)d 0.15( 13.21%) 0.0000 -0.0002 0.0093 0.0012 0.0008 0.0059 -0.0030 -0.0902 0.0280 0.9267 0.0163 -0.0105 0.3539 0.0335 0.0737 37. (0.00103) RY*( 2) C 2 s( 6.49%)p12.75( 82.78%)d 1.65( 10.72%) -0.0000 -0.0027 0.2526 0.0338 -0.0005 -0.7233 0.0094 0.5487 0.0000 0.0592 0.1064 0.0214 -0.0009 -0.3002 0.0728 38. (0.00049) RY*( 3) C 2 s( 5.14%)p14.48( 74.42%)d 3.98( 20.44%) -0.0000 0.0103 0.2239 0.0340 -0.0070 0.6404 0.0099 0.5760 0.0015 0.0464 -0.2572 -0.0082 0.0302 -0.3528 0.1135 39. (0.00013) RY*( 4) C 2 s( 0.38%)p 0.39( 0.15%)d99.99( 99.47%) -0.0000 -0.0001 0.0615 -0.0015 0.0000 0.0053 0.0017 -0.0381 0.0004 -0.0018 0.1022 -0.9881 -0.0473 -0.0521 0.0541 40. (0.00009) RY*( 5) C 2 s( 64.91%)p 0.40( 25.82%)d 0.14( 9.26%) 41. (0.00005) RY*( 6) C 2 s( 29.15%)p 0.30( 8.89%)d 2.13( 61.96%) 42. (0.00003) RY*( 7) C 2 s( 2.78%)p 2.12( 5.91%)d32.83( 91.31%) 43. (0.00000) RY*( 8) C 2 s( 0.19%)p67.03( 12.76%)d99.99( 87.05%) 44. (0.00000) RY*( 9) C 2 s( 89.99%)p 0.02( 2.13%)d 0.09( 7.89%) 45. (0.00000) RY*(10) C 2 s( 0.92%)p 0.67( 0.62%)d99.99( 98.46%) 46. (0.00145) RY*( 1) C 3 s( 0.02%)p99.99( 87.25%)d99.99( 12.73%) -0.0000 0.0004 0.0136 0.0027 -0.0012 -0.1279 0.0030 0.0630 -0.0253 -0.9228 -0.0082 -0.0093 0.3475 0.0322 0.0734 47. (0.00128) RY*( 2) C 3 s( 0.01%)p 1.00( 96.12%)d 0.04( 3.87%) -0.0000 -0.0006 0.0057 -0.0049 -0.0002 0.9470 -0.0003 0.2287 -0.0034 -0.1104 0.1915 0.0233 0.0169 0.0339 -0.0074 48. (0.00102) RY*( 3) C 3 s( 15.40%)p 4.54( 69.89%)d 0.96( 14.71%) -0.0000 0.0054 0.3897 0.0459 0.0013 0.1955 -0.0097 -0.8094 -0.0008 -0.0739 0.0119 0.0189 0.0207 -0.3690 0.1002 49. (0.00014) RY*( 4) C 3 s( 72.69%)p 0.28( 20.08%)d 0.10( 7.22%) -0.0000 -0.0003 0.8525 0.0126 -0.0010 -0.0788 -0.0240 0.4404 0.0018 -0.0098 -0.1453 0.1053 -0.1679 -0.1009 0.0410 50. (0.00012) RY*( 5) C 3 s( 0.75%)p 0.38( 0.28%)d99.99( 98.97%) -0.0000 -0.0001 0.0866 0.0009 -0.0007 -0.0047 -0.0027 0.0521 0.0004 -0.0086 0.0918 -0.9849 -0.0678 -0.0595 0.0557 51. (0.00006) RY*( 6) C 3 s( 13.79%)p 0.53( 7.28%)d 5.72( 78.93%) 52. (0.00002) RY*( 7) C 3 s( 2.14%)p 2.94( 6.29%)d42.78( 91.57%) 53. (0.00001) RY*( 8) C 3 s( 1.22%)p 9.28( 11.29%)d71.87( 87.49%) 54. (0.00000) RY*( 9) C 3 s( 93.56%)p 0.01( 1.23%)d 0.06( 5.21%) 55. (0.00000) RY*(10) C 3 s( 0.39%)p 1.36( 0.53%)d99.99( 99.08%) 56. (0.00177) RY*( 1) C 4 s( 0.36%)p99.99( 88.97%)d30.02( 10.67%) -0.0000 0.0053 0.0588 0.0082 0.0000 -0.6060 0.0045 0.3176 -0.0231 -0.6489 0.0467 -0.0528 -0.3028 -0.0912 -0.0417 57. (0.00106) RY*( 2) C 4 s( 10.26%)p 6.45( 66.14%)d 2.30( 23.60%) -0.0000 0.0005 0.3175 0.0425 -0.0001 0.1876 0.0103 0.7754 0.0098 0.1572 -0.0452 0.1451 0.2287 -0.3812 0.1235 58. (0.00099) RY*( 3) C 4 s( 0.74%)p99.99( 76.47%)d30.59( 22.79%) -0.0000 0.0055 0.0860 -0.0044 0.0015 -0.7327 0.0029 -0.1142 0.0179 0.4630 0.2293 0.1195 0.3916 -0.0548 0.0681 59. (0.00042) RY*( 4) C 4 s( 1.58%)p16.15( 25.54%)d46.09( 72.88%) -0.0000 -0.0008 0.1204 -0.0364 -0.0039 0.1131 0.0090 -0.2793 0.0052 -0.4055 0.0729 0.7944 0.2794 -0.1193 0.0078 60. (0.00012) RY*( 5) C 4 s( 75.86%)p 0.17( 13.12%)d 0.15( 11.01%) -0.0000 0.0021 0.8706 -0.0262 0.0044 0.0265 0.0263 -0.3585 -0.0000 -0.0359 -0.0722 -0.2565 -0.1160 -0.1442 0.0699 61. (0.00005) RY*( 6) C 4 s( 20.44%)p 0.32( 6.53%)d 3.57( 73.03%) 62. (0.00002) RY*( 7) C 4 s( 0.31%)p29.35( 9.02%)d99.99( 90.67%) 63. (0.00000) RY*( 8) C 4 s( 1.47%)p 8.12( 11.97%)d58.70( 86.55%) 64. (0.00000) RY*( 9) C 4 s( 88.30%)p 0.02( 2.09%)d 0.11( 9.61%) 65. (0.00000) RY*(10) C 4 s( 0.62%)p 0.66( 0.41%)d99.99( 98.97%) 66. (0.00276) RY*( 1) C 5 s( 1.93%)p49.13( 94.87%)d 1.66( 3.20%) -0.0000 -0.0038 0.1388 0.0057 0.0081 0.1855 -0.0108 -0.2298 -0.0473 -0.9269 -0.0169 -0.0183 0.1733 -0.0363 0.0018 67. (0.00123) RY*( 2) C 5 s( 7.01%)p11.27( 79.00%)d 2.00( 13.99%) -0.0000 -0.0012 0.2641 0.0181 -0.0013 0.4118 -0.0125 -0.7307 0.0001 0.2938 -0.0067 -0.0267 -0.1279 -0.3465 0.0522 68. (0.00060) RY*( 3) C 5 s( 0.12%)p99.99( 89.17%)d86.71( 10.71%) 0.0000 0.0096 0.0338 -0.0011 0.0236 -0.8415 -0.0001 -0.4234 0.0006 -0.0602 -0.3044 -0.0064 -0.0617 -0.0997 0.0255 69. (0.00015) RY*( 4) C 5 s( 0.59%)p 0.57( 0.34%)d99.99( 99.08%) 0.0000 0.0003 0.0763 0.0067 0.0049 -0.0565 -0.0002 0.0064 0.0002 0.0107 0.1568 0.9476 0.1535 -0.1194 0.1744 70. (0.00011) RY*( 5) C 5 s( 88.60%)p 0.10( 9.18%)d 0.03( 2.22%) 0.0000 -0.0041 0.9336 0.1195 0.0047 -0.0941 -0.0165 0.2817 -0.0011 0.0573 -0.0598 -0.0839 0.0266 0.0707 0.0770 71. (0.00004) RY*( 6) C 5 s( 0.55%)p17.17( 9.52%)d99.99( 89.92%) 72. (0.00003) RY*( 7) C 5 s( 19.79%)p 0.61( 12.04%)d 3.44( 68.17%) 73. (0.00000) RY*( 8) C 5 s( 2.21%)p 1.37( 3.03%)d42.85( 94.76%) 74. (0.00000) RY*( 9) C 5 s( 78.03%)p 0.03( 2.64%)d 0.25( 19.33%) 75. (0.00000) RY*(10) C 5 s( 1.13%)p 0.32( 0.36%)d87.47( 98.51%) 76. (0.00132) RY*( 1) C 6 s( 0.43%)p99.99( 90.09%)d22.13( 9.48%) 0.0000 -0.0052 0.0648 0.0080 0.0096 0.4742 0.0175 0.8159 0.0003 -0.0994 -0.2241 -0.0664 -0.0494 -0.1914 0.0335 77. (0.00087) RY*( 2) C 6 s( 0.30%)p97.60( 28.82%)d99.99( 70.89%) -0.0000 -0.0009 0.0542 -0.0039 -0.0050 -0.0107 0.0054 -0.0139 0.0243 0.5359 -0.2390 -0.6796 0.4196 0.0420 -0.1098 78. (0.00022) RY*( 3) C 6 s( 12.94%)p 6.70( 86.70%)d 0.03( 0.37%) -0.0000 -0.0040 0.3548 -0.0587 -0.0218 0.7885 0.0121 -0.4938 -0.0056 0.0276 -0.0266 0.0279 -0.0430 -0.0129 0.0136 79. (0.00000) RY*( 4) C 6 s( 99.69%)p 0.00( 0.31%)d 0.00( 0.00%) 80. (0.00001) RY*( 5) C 6 s( 0.02%)p99.99( 47.70%)d99.99( 52.28%) 81. (0.00001) RY*( 6) C 6 s( 0.01%)p 1.00( 21.92%)d 3.56( 78.07%) 82. (0.00001) RY*( 7) C 6 s( 81.16%)p 0.16( 13.09%)d 0.07( 5.74%) 83. (0.00000) RY*( 8) C 6 s( 1.54%)p 4.66( 7.17%)d59.33( 91.29%) 84. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 3.65%)d26.37( 96.34%) 85. (0.00000) RY*(10) C 6 s( 3.89%)p 0.21( 0.82%)d24.50( 95.29%) 86. (0.00050) RY*( 1) H 7 s(100.00%) -0.0002 1.0000 87. (0.00089) RY*( 1) H 8 s(100.00%) -0.0006 1.0000 88. (0.00176) RY*( 1) H 9 s(100.00%) 0.0011 1.0000 89. (0.00054) RY*( 1) H 10 s(100.00%) -0.0066 1.0000 90. (0.00114) RY*( 1) H 11 s(100.00%) -0.0024 1.0000 91. (0.00194) RY*( 1) H 12 s(100.00%) -0.0008 1.0000 92. (0.00090) RY*( 1) H 13 s(100.00%) -0.0031 1.0000 93. (0.00110) RY*( 1) H 14 s(100.00%) -0.0034 1.0000 94. (0.00082) RY*( 1) H 15 s(100.00%) -0.0027 1.0000 95. (0.00086) RY*( 1) H 16 s(100.00%) -0.0029 1.0000 96. (0.00042) RY*( 1) H 17 s(100.00%) -0.0003 1.0000 97. (0.00055) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 98. (0.00055) RY*( 1) H 19 s(100.00%) -0.0012 1.0000 99. (0.00320) BD*( 1) C 1 - C 2 ( 50.27%) 0.7090* C 1 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0003 0.5335 -0.0104 0.0019 0.7254 0.0001 -0.4279 -0.0125 -0.0741 -0.0014 -0.0145 -0.0025 0.0015 0.0084 -0.0095 ( 49.73%) -0.7052* C 2 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0001 0.5208 -0.0141 0.0008 -0.7292 -0.0125 0.4366 -0.0070 0.0749 -0.0004 -0.0155 -0.0026 0.0015 0.0078 -0.0091 100. (0.00251) BD*( 1) C 1 - H 17 ( 38.44%) 0.6200* C 1 s( 24.03%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0000 0.4902 0.0009 -0.0006 -0.6826 -0.0025 -0.5399 0.0122 -0.0392 0.0015 0.0215 0.0016 0.0011 0.0054 -0.0120 ( 61.56%) -0.7846* H 17 s(100.00%) 1.0000 0.0003 101. (0.00403) BD*( 1) C 1 - H 18 ( 38.66%) 0.6218* C 1 s( 23.75%)p 3.21( 76.18%)d 0.00( 0.06%) -0.0000 -0.4873 -0.0039 0.0005 0.0298 0.0143 -0.4247 -0.0026 -0.7618 0.0036 0.0006 0.0017 -0.0188 0.0055 -0.0162 ( 61.34%) -0.7832* H 18 s(100.00%) -1.0000 -0.0012 102. (0.00403) BD*( 1) C 1 - H 19 ( 38.68%) 0.6219* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) -0.0000 -0.4872 -0.0039 0.0005 0.0775 0.0140 -0.5866 -0.0016 0.6416 -0.0051 0.0026 -0.0033 0.0217 0.0101 -0.0077 ( 61.32%) -0.7831* H 19 s(100.00%) -1.0000 -0.0012 103. (0.00686) BD*( 1) C 2 - C 3 ( 50.14%) 0.7081* C 2 s( 27.45%)p 2.64( 72.51%)d 0.00( 0.04%) 0.0002 0.5239 -0.0087 0.0011 0.6821 0.0028 0.5084 0.0028 0.0353 0.0005 0.0167 0.0011 0.0008 0.0051 -0.0098 ( 49.86%) -0.7061* C 3 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) 0.0002 0.5249 -0.0111 0.0013 -0.6817 -0.0035 -0.5079 -0.0006 -0.0360 0.0002 0.0166 0.0015 0.0007 0.0047 -0.0092 104. (0.00729) BD*( 1) C 2 - H 15 ( 38.54%) 0.6208* C 2 s( 22.73%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0001 0.4766 0.0098 -0.0008 0.0475 -0.0052 -0.5987 -0.0040 0.6412 -0.0132 -0.0018 0.0018 -0.0226 -0.0108 0.0077 ( 61.46%) -0.7840* H 15 s(100.00%) 1.0000 0.0027 105. (0.00739) BD*( 1) C 2 - H 16 ( 38.54%) 0.6208* C 2 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) -0.0001 0.4765 0.0098 -0.0008 -0.0001 -0.0044 -0.4373 -0.0069 -0.7621 0.0123 -0.0001 -0.0000 0.0198 -0.0059 0.0164 ( 61.46%) -0.7840* H 16 s(100.00%) 1.0000 0.0029 106. (0.00754) BD*( 1) C 3 - C 4 ( 50.17%) 0.7083* C 3 s( 27.29%)p 2.66( 72.66%)d 0.00( 0.04%) 0.0002 0.5223 -0.0113 0.0011 0.7296 0.0029 -0.4342 0.0000 -0.0760 -0.0004 -0.0156 -0.0030 0.0014 0.0084 -0.0094 ( 49.83%) -0.7059* C 4 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0002 0.5261 -0.0099 0.0010 -0.7257 0.0000 0.4357 0.0013 0.0791 0.0024 -0.0151 -0.0028 0.0007 0.0082 -0.0094 107. (0.00781) BD*( 1) C 3 - H 13 ( 38.56%) 0.6210* C 3 s( 22.51%)p 3.44( 77.42%)d 0.00( 0.07%) 0.0001 -0.4743 -0.0094 0.0010 0.0486 0.0005 -0.6005 -0.0050 0.6412 -0.0121 0.0015 -0.0016 0.0226 0.0106 -0.0076 ( 61.44%) -0.7838* H 13 s(100.00%) -1.0000 -0.0031 108. (0.00810) BD*( 1) C 3 - H 14 ( 38.34%) 0.6192* C 3 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.07%) 0.0001 -0.4761 -0.0092 0.0010 0.0004 -0.0001 -0.4380 -0.0076 -0.7620 0.0101 -0.0000 -0.0002 -0.0197 0.0059 -0.0161 ( 61.66%) -0.7852* H 14 s(100.00%) -1.0000 -0.0034 109. (0.00587) BD*( 1) C 4 - C 5 ( 48.77%) 0.6984* C 4 s( 27.85%)p 2.59( 72.12%)d 0.00( 0.04%) -0.0002 -0.5275 0.0162 -0.0005 -0.6850 -0.0089 -0.5018 -0.0026 -0.0110 0.0001 -0.0164 0.0003 0.0002 -0.0055 0.0089 ( 51.23%) -0.7157* C 5 s( 34.24%)p 1.92( 65.73%)d 0.00( 0.03%) -0.0001 -0.5851 0.0017 -0.0017 0.6530 0.0157 0.4792 0.0052 0.0324 0.0027 -0.0163 -0.0004 -0.0040 -0.0041 0.0048 110. (0.01241) BD*( 1) C 4 - H 11 ( 38.79%) 0.6228* C 4 s( 22.69%)p 3.40( 77.24%)d 0.00( 0.07%) -0.0001 0.4762 0.0102 -0.0006 0.0585 -0.0002 -0.5940 -0.0022 0.6450 -0.0116 -0.0024 0.0019 -0.0233 -0.0105 0.0066 ( 61.21%) -0.7824* H 11 s(100.00%) 1.0000 0.0024 111. (0.02294) BD*( 1) C 4 - H 12 ( 39.92%) 0.6318* C 4 s( 21.83%)p 3.58( 78.09%)d 0.00( 0.08%) -0.0001 0.4671 0.0117 -0.0008 -0.0159 0.0060 -0.4520 -0.0056 -0.7591 0.0101 0.0009 0.0020 0.0219 -0.0070 0.0156 ( 60.08%) -0.7751* H 12 s(100.00%) 1.0000 0.0008 112. (0.00268) BD*( 1) C 5 - C 6 ( 50.81%) 0.7128* C 5 s( 34.01%)p 1.94( 65.96%)d 0.00( 0.03%) 0.0000 0.5831 -0.0085 0.0012 0.7426 0.0253 -0.3086 0.0101 0.1100 0.0033 -0.0133 0.0020 0.0013 0.0107 -0.0041 ( 49.19%) -0.7014* C 6 s( 28.83%)p 2.47( 71.13%)d 0.00( 0.04%) 0.0002 0.5367 -0.0164 0.0001 -0.7698 -0.0093 0.3171 0.0128 -0.1337 -0.0005 -0.0112 0.0056 -0.0020 0.0119 -0.0083 113. (0.00624) BD*( 1) C 5 - H 10 ( 38.92%) 0.6238* C 5 s( 29.75%)p 2.36( 70.20%)d 0.00( 0.05%) 0.0003 -0.5452 -0.0157 0.0018 0.0599 -0.0051 -0.7689 -0.0075 0.3273 -0.0047 0.0033 0.0000 0.0134 0.0185 0.0012 ( 61.08%) -0.7816* H 10 s(100.00%) -1.0000 -0.0066 114. (0.00432) BD*( 1) C 6 - H 7 ( 38.34%) 0.6192* C 6 s( 24.23%)p 3.12( 75.70%)d 0.00( 0.06%) 0.0000 -0.4922 -0.0026 0.0002 -0.5660 -0.0023 -0.6283 0.0117 -0.2044 -0.0012 -0.0210 -0.0069 -0.0064 0.0017 0.0101 ( 61.66%) -0.7852* H 7 s(100.00%) -1.0000 -0.0002 115. (0.00918) BD*( 1) C 6 - H 8 ( 38.89%) 0.6236* C 6 s( 23.88%)p 3.18( 76.05%)d 0.00( 0.07%) -0.0000 0.4887 0.0050 0.0001 -0.0124 0.0139 -0.5826 0.0031 0.6487 -0.0018 0.0007 0.0009 -0.0222 -0.0103 0.0075 ( 61.11%) -0.7817* H 8 s(100.00%) 1.0000 0.0006 116. (0.01979) BD*( 1) C 6 - H 9 ( 40.04%) 0.6328* C 6 s( 23.08%)p 3.33( 76.85%)d 0.00( 0.07%) -0.0000 -0.4803 -0.0054 0.0001 -0.2926 -0.0098 0.4053 0.0000 0.7201 -0.0069 0.0078 0.0143 -0.0178 0.0024 -0.0119 ( 59.96%) -0.7743* H 9 s(100.00%) -1.0000 0.0011 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 8. BD ( 1) C 3 - C 4 95.1 329.9 -- -- -- 84.5 148.9 1.0 11. BD ( 1) C 4 - C 5 88.7 35.7 -- -- -- 92.4 215.9 1.1 14. BD ( 1) C 5 - C 6 81.5 337.6 82.2 338.8 1.3 -- -- -- 15. BD ( 1) C 5 - H 10 111.2 94.9 112.5 94.0 1.5 -- -- -- 25. LP ( 1) C 5 -- -- 18.7 113.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 48. RY*( 3) C 3 0.46 1.60 0.034 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 17 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - C 3 0.35 0.99 0.023 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 2 - H 15 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - H 16 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 3 - C 4 1.03 0.98 0.040 2. BD ( 1) C 1 - H 17 /103. BD*( 1) C 2 - C 3 1.53 0.89 0.047 3. BD ( 1) C 1 - H 18 / 36. RY*( 1) C 2 0.26 1.56 0.025 3. BD ( 1) C 1 - H 18 /105. BD*( 1) C 2 - H 16 1.30 0.94 0.044 4. BD ( 1) C 1 - H 19 / 36. RY*( 1) C 2 0.27 1.56 0.026 4. BD ( 1) C 1 - H 19 /104. BD*( 1) C 2 - H 15 1.30 0.94 0.044 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.48 1.52 0.034 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 0.42 1.70 0.034 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 1 - C 2 0.28 0.98 0.021 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 1 - H 17 0.74 1.04 0.035 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 2 - H 15 0.25 1.03 0.020 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 2 - H 16 0.26 1.03 0.021 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.32 0.98 0.022 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 3 - H 13 0.27 1.03 0.021 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - H 14 0.27 1.03 0.021 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 4 - C 5 0.95 1.03 0.040 6. BD ( 1) C 2 - H 15 / 27. RY*( 2) C 1 0.27 1.49 0.025 6. BD ( 1) C 2 - H 15 / 46. RY*( 1) C 3 0.33 1.57 0.029 6. BD ( 1) C 2 - H 15 /102. BD*( 1) C 1 - H 19 1.40 0.93 0.046 6. BD ( 1) C 2 - H 15 /107. BD*( 1) C 3 - H 13 1.39 0.93 0.045 7. BD ( 1) C 2 - H 16 / 27. RY*( 2) C 1 0.27 1.49 0.026 7. BD ( 1) C 2 - H 16 / 46. RY*( 1) C 3 0.26 1.57 0.026 7. BD ( 1) C 2 - H 16 /101. BD*( 1) C 1 - H 18 1.40 0.93 0.046 7. BD ( 1) C 2 - H 16 /108. BD*( 1) C 3 - H 14 1.38 0.93 0.045 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.47 1.52 0.034 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 0.51 1.73 0.038 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 1 - C 2 0.96 0.98 0.039 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 2 - C 3 0.32 0.98 0.022 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.26 1.03 0.021 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 14 0.25 1.03 0.020 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 4 - C 5 0.41 1.03 0.026 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - H 11 0.26 1.02 0.021 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 5 - C 6 1.05 1.02 0.042 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.28 1.55 0.027 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.36 0.93 0.045 9. BD ( 1) C 3 - H 13 /110. BD*( 1) C 4 - H 11 1.42 0.92 0.046 10. BD ( 1) C 3 - H 14 / 36. RY*( 1) C 2 0.30 1.55 0.027 10. BD ( 1) C 3 - H 14 / 56. RY*( 1) C 4 0.37 1.49 0.030 10. BD ( 1) C 3 - H 14 /105. BD*( 1) C 2 - H 16 1.35 0.93 0.045 10. BD ( 1) C 3 - H 14 /111. BD*( 1) C 4 - H 12 1.39 0.90 0.045 11. BD ( 1) C 4 - C 5 / 48. RY*( 3) C 3 0.31 1.63 0.028 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.51 1.45 0.035 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.92 1.02 0.039 11. BD ( 1) C 4 - C 5 /106. BD*( 1) C 3 - C 4 0.39 1.02 0.025 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 4 - H 11 0.26 1.06 0.021 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 12 0.28 1.04 0.022 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 6 - H 7 0.62 1.07 0.033 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 0.26 1.57 0.026 12. BD ( 1) C 4 - H 11 /107. BD*( 1) C 3 - H 13 1.31 0.93 0.044 12. BD ( 1) C 4 - H 11 /113. BD*( 1) C 5 - H 10 1.37 0.96 0.046 13. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.30 1.57 0.028 13. BD ( 1) C 4 - H 12 / 66. RY*( 1) C 5 0.52 1.13 0.031 13. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 1.39 0.94 0.046 14. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.28 1.63 0.027 14. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 0.87 1.02 0.038 14. BD ( 1) C 5 - C 6 /114. BD*( 1) C 6 - H 7 0.28 1.08 0.022 15. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 0.48 1.52 0.034 15. BD ( 1) C 5 - H 10 / 76. RY*( 1) C 6 0.32 1.34 0.026 15. BD ( 1) C 5 - H 10 /110. BD*( 1) C 4 - H 11 1.04 0.95 0.040 15. BD ( 1) C 5 - H 10 /115. BD*( 1) C 6 - H 8 1.05 0.96 0.040 16. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.65 0.94 0.050 17. BD ( 1) C 6 - H 8 / 66. RY*( 1) C 5 0.26 1.14 0.022 17. BD ( 1) C 6 - H 8 / 68. RY*( 3) C 5 0.25 1.37 0.024 17. BD ( 1) C 6 - H 8 /113. BD*( 1) C 5 - H 10 1.32 0.97 0.045 18. BD ( 1) C 6 - H 9 / 66. RY*( 1) C 5 0.49 1.14 0.030 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.38 10.98 0.082 20. CR ( 1) C 2 / 28. RY*( 3) C 1 0.61 10.72 0.102 20. CR ( 1) C 2 / 47. RY*( 2) C 3 0.48 10.87 0.092 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.32 11.02 0.075 21. CR ( 1) C 3 / 40. RY*( 5) C 2 0.29 11.27 0.073 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.30 10.87 0.072 22. CR ( 1) C 4 / 68. RY*( 3) C 5 0.48 10.92 0.091 23. CR ( 1) C 5 / 58. RY*( 3) C 4 0.33 11.19 0.077 23. CR ( 1) C 5 / 78. RY*( 3) C 6 0.76 10.71 0.114 24. CR ( 1) C 6 / 68. RY*( 3) C 5 0.30 10.93 0.073 25. LP ( 1) C 5 / 58. RY*( 3) C 4 0.38 1.31 0.029 25. LP ( 1) C 5 / 77. RY*( 2) C 6 0.67 1.86 0.046 25. LP ( 1) C 5 /106. BD*( 1) C 3 - C 4 0.61 0.59 0.025 25. LP ( 1) C 5 /110. BD*( 1) C 4 - H 11 1.51 0.63 0.040 25. LP ( 1) C 5 /111. BD*( 1) C 4 - H 12 5.60 0.61 0.075 25. LP ( 1) C 5 /114. BD*( 1) C 6 - H 7 0.58 0.64 0.025 25. LP ( 1) C 5 /115. BD*( 1) C 6 - H 8 1.61 0.63 0.041 25. LP ( 1) C 5 /116. BD*( 1) C 6 - H 9 5.73 0.62 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99535 -0.57867 106(v),48(v),103(g),100(g) 105(g),104(g) 2. BD ( 1) C 1 - H 17 0.99528 -0.48377 103(v) 3. BD ( 1) C 1 - H 18 0.99556 -0.48307 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99555 -0.48311 104(v),36(v) 5. BD ( 1) C 2 - C 3 0.99269 -0.57555 109(v),100(v),26(v),57(v) 106(g),99(g),107(g),108(g) 105(g),104(g) 6. BD ( 1) C 2 - H 15 0.99075 -0.47500 102(v),107(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99079 -0.47509 101(v),108(v),27(v),46(v) 8. BD ( 1) C 3 - C 4 0.99231 -0.57570 112(v),99(v),67(v),37(v) 109(g),103(g),110(g),107(g) 108(g) 9. BD ( 1) C 3 - H 13 0.99058 -0.47432 110(v),104(v),36(v) 10. BD ( 1) C 3 - H 14 0.99066 -0.47341 111(v),105(v),56(v),36(v) 11. BD ( 1) C 4 - C 5 0.99385 -0.61445 103(v),114(v),76(v),106(g) 48(v),111(g),110(g) 12. BD ( 1) C 4 - H 11 0.99101 -0.47807 113(v),107(v),46(v) 13. BD ( 1) C 4 - H 12 0.99364 -0.47690 108(v),66(v),46(v) 14. BD ( 1) C 5 - C 6 0.99634 -0.61919 106(v),56(v),114(g) 15. BD ( 1) C 5 - H 10 0.99255 -0.50743 110(v),115(v),56(v),76(v) 16. BD ( 1) C 6 - H 7 0.99550 -0.48875 109(v) 17. BD ( 1) C 6 - H 8 0.99582 -0.48807 113(v),66(v),68(v) 18. BD ( 1) C 6 - H 9 0.99820 -0.48743 66(v) 19. CR ( 1) C 1 0.99973 -10.04125 37(v) 20. CR ( 1) C 2 0.99968 -10.04191 28(v),47(v) 21. CR ( 1) C 3 0.99967 -10.03891 38(v),40(v) 22. CR ( 1) C 4 0.99965 -10.04089 68(v),47(v) 23. CR ( 1) C 5 0.99968 -10.05743 78(v),58(v) 24. CR ( 1) C 6 0.99972 -10.04521 68(v) 25. LP ( 1) C 5 0.94027 -0.18495 116(v),111(v),115(v),110(v) 77(v),106(v),114(v),58(v) 26. RY*( 1) C 1 0.00101 0.94126 27. RY*( 2) C 1 0.00066 1.01637 28. RY*( 3) C 1 0.00013 0.67365 29. RY*( 4) C 1 0.00006 1.48422 30. RY*( 5) C 1 0.00000 3.97258 31. RY*( 6) C 1 0.00000 2.08543 32. RY*( 7) C 1 0.00000 1.74098 33. RY*( 8) C 1 0.00000 1.92772 34. RY*( 9) C 1 0.00000 1.81816 35. RY*( 10) C 1 0.00000 2.06418 36. RY*( 1) C 2 0.00138 1.07250 37. RY*( 2) C 2 0.00103 0.94361 38. RY*( 3) C 2 0.00049 0.98006 39. RY*( 4) C 2 0.00013 1.87604 40. RY*( 5) C 2 0.00009 1.23150 41. RY*( 6) C 2 0.00005 2.08656 42. RY*( 7) C 2 0.00003 2.20067 43. RY*( 8) C 2 0.00000 1.95037 44. RY*( 9) C 2 0.00000 3.96637 45. RY*( 10) C 2 0.00000 2.03531 46. RY*( 1) C 3 0.00145 1.09123 47. RY*( 2) C 3 0.00128 0.83115 48. RY*( 3) C 3 0.00102 1.01642 49. RY*( 4) C 3 0.00014 1.29047 50. RY*( 5) C 3 0.00012 1.88068 51. RY*( 6) C 3 0.00006 2.14318 52. RY*( 7) C 3 0.00002 2.14818 53. RY*( 8) C 3 0.00001 1.98503 54. RY*( 9) C 3 0.00000 4.07493 55. RY*( 10) C 3 0.00000 2.04521 56. RY*( 1) C 4 0.00177 1.01423 57. RY*( 2) C 4 0.00106 1.11992 58. RY*( 3) C 4 0.00099 1.12778 59. RY*( 4) C 4 0.00042 1.57620 60. RY*( 5) C 4 0.00012 1.32319 61. RY*( 6) C 4 0.00005 2.19170 62. RY*( 7) C 4 0.00002 2.08244 63. RY*( 8) C 4 0.00000 2.02575 64. RY*( 9) C 4 0.00000 3.98718 65. RY*( 10) C 4 0.00000 2.06539 66. RY*( 1) C 5 0.00276 0.65391 67. RY*( 2) C 5 0.00123 1.15759 68. RY*( 3) C 5 0.00060 0.88237 69. RY*( 4) C 5 0.00015 1.91178 70. RY*( 5) C 5 0.00011 1.00526 71. RY*( 6) C 5 0.00004 2.10714 72. RY*( 7) C 5 0.00003 2.39574 73. RY*( 8) C 5 0.00000 1.90675 74. RY*( 9) C 5 0.00000 3.68474 75. RY*( 10) C 5 0.00000 2.10036 76. RY*( 1) C 6 0.00132 0.83637 77. RY*( 2) C 6 0.00087 1.67369 78. RY*( 3) C 6 0.00022 0.64828 79. RY*( 4) C 6 0.00000 4.19803 80. RY*( 5) C 6 0.00001 1.34172 81. RY*( 6) C 6 0.00001 1.79748 82. RY*( 7) C 6 0.00001 1.21397 83. RY*( 8) C 6 0.00000 1.92785 84. RY*( 9) C 6 0.00000 2.00652 85. RY*( 10) C 6 0.00000 2.01576 86. RY*( 1) H 7 0.00050 0.64811 87. RY*( 1) H 8 0.00089 0.66217 88. RY*( 1) H 9 0.00176 0.65607 89. RY*( 1) H 10 0.00054 0.62694 90. RY*( 1) H 11 0.00114 0.67947 91. RY*( 1) H 12 0.00194 0.68012 92. RY*( 1) H 13 0.00090 0.68210 93. RY*( 1) H 14 0.00110 0.67255 94. RY*( 1) H 15 0.00082 0.67094 95. RY*( 1) H 16 0.00086 0.67159 96. RY*( 1) H 17 0.00042 0.65121 97. RY*( 1) H 18 0.00055 0.66334 98. RY*( 1) H 19 0.00055 0.66336 99. BD*( 1) C 1 - C 2 0.00320 0.40290 100. BD*( 1) C 1 - H 17 0.00251 0.46372 101. BD*( 1) C 1 - H 18 0.00403 0.45823 102. BD*( 1) C 1 - H 19 0.00403 0.45791 103. BD*( 1) C 2 - C 3 0.00686 0.40641 104. BD*( 1) C 2 - H 15 0.00729 0.45804 105. BD*( 1) C 2 - H 16 0.00739 0.45781 106. BD*( 1) C 3 - C 4 0.00754 0.40459 107. BD*( 1) C 3 - H 13 0.00781 0.45419 108. BD*( 1) C 3 - H 14 0.00810 0.45920 109. BD*( 1) C 4 - C 5 0.00587 0.45061 110. BD*( 1) C 4 - H 11 0.01241 0.44673 111. BD*( 1) C 4 - H 12 0.02294 0.42945 112. BD*( 1) C 5 - C 6 0.00268 0.44787 113. BD*( 1) C 5 - H 10 0.00624 0.48515 114. BD*( 1) C 6 - H 7 0.00432 0.45962 115. BD*( 1) C 6 - H 8 0.00918 0.44943 116. BD*( 1) C 6 - H 9 0.01979 0.43184 ------------------------------- Total Lewis 24.82483 ( 99.2993%) Valence non-Lewis 0.14220 ( 0.5688%) Rydberg non-Lewis 0.03297 ( 0.1319%) ------------------------------- Total unit 1 25.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 0.99973 -10.04150 2 C 1 S Val( 2S) 0.55077 -0.24707 3 C 1 S Ryd( 3S) 0.00016 1.27392 4 C 1 S Ryd( 4S) 0.00001 4.24099 5 C 1 px Val( 2p) 0.56397 -0.06345 6 C 1 px Ryd( 3p) 0.00069 0.62267 7 C 1 py Val( 2p) 0.59981 -0.06834 8 C 1 py Ryd( 3p) 0.00068 0.64479 9 C 1 pz Val( 2p) 0.61841 -0.07143 10 C 1 pz Ryd( 3p) 0.00052 0.65067 11 C 1 dxy Ryd( 3d) 0.00044 2.22685 12 C 1 dxz Ryd( 3d) 0.00008 1.83714 13 C 1 dyz Ryd( 3d) 0.00057 2.18288 14 C 1 dx2y2 Ryd( 3d) 0.00022 1.94667 15 C 1 dz2 Ryd( 3d) 0.00034 2.11403 16 C 2 S Cor( 1S) 0.99968 -10.04208 17 C 2 S Val( 2S) 0.51752 -0.22619 18 C 2 S Ryd( 3S) 0.00041 1.38908 19 C 2 S Ryd( 4S) 0.00001 4.29864 20 C 2 px Val( 2p) 0.51563 -0.05653 21 C 2 px Ryd( 3p) 0.00085 0.68812 22 C 2 py Val( 2p) 0.57194 -0.06361 23 C 2 py Ryd( 3p) 0.00058 0.64471 24 C 2 pz Val( 2p) 0.61657 -0.06892 25 C 2 pz Ryd( 3p) 0.00131 0.79899 26 C 2 dxy Ryd( 3d) 0.00033 2.29135 27 C 2 dxz Ryd( 3d) 0.00013 1.88750 28 C 2 dyz Ryd( 3d) 0.00069 2.20570 29 C 2 dx2y2 Ryd( 3d) 0.00031 2.01716 30 C 2 dz2 Ryd( 3d) 0.00031 2.13928 31 C 3 S Cor( 1S) 0.99967 -10.03887 32 C 3 S Val( 2S) 0.51520 -0.22138 33 C 3 S Ryd( 3S) 0.00046 1.39868 34 C 3 S Ryd( 4S) 0.00001 4.29259 35 C 3 px Val( 2p) 0.51088 -0.05415 36 C 3 px Ryd( 3p) 0.00115 0.75132 37 C 3 py Val( 2p) 0.57097 -0.06277 38 C 3 py Ryd( 3p) 0.00077 0.67553 39 C 3 pz Val( 2p) 0.61722 -0.06903 40 C 3 pz Ryd( 3p) 0.00138 0.82844 41 C 3 dxy Ryd( 3d) 0.00033 2.29888 42 C 3 dxz Ryd( 3d) 0.00013 1.89631 43 C 3 dyz Ryd( 3d) 0.00070 2.20778 44 C 3 dx2y2 Ryd( 3d) 0.00031 2.02785 45 C 3 dz2 Ryd( 3d) 0.00030 2.15023 46 C 4 S Cor( 1S) 0.99965 -10.04178 47 C 4 S Val( 2S) 0.52450 -0.22964 48 C 4 S Ryd( 3S) 0.00047 1.38172 49 C 4 S Ryd( 4S) 0.00001 4.30980 50 C 4 px Val( 2p) 0.53788 -0.06487 51 C 4 px Ryd( 3p) 0.00122 0.72536 52 C 4 py Val( 2p) 0.58866 -0.07261 53 C 4 py Ryd( 3p) 0.00088 0.67350 54 C 4 pz Val( 2p) 0.62399 -0.07695 55 C 4 pz Ryd( 3p) 0.00103 0.82482 56 C 4 dxy Ryd( 3d) 0.00036 2.31219 57 C 4 dxz Ryd( 3d) 0.00010 1.89084 58 C 4 dyz Ryd( 3d) 0.00052 2.20779 59 C 4 dx2y2 Ryd( 3d) 0.00030 2.05821 60 C 4 dz2 Ryd( 3d) 0.00028 2.14920 61 C 5 S Cor( 1S) 0.99964 -10.04497 62 C 5 S Val( 2S) 0.47921 -0.17119 63 C 5 S Ryd( 3S) 0.00040 1.00333 64 C 5 S Ryd( 4S) 0.00001 4.21816 65 C 5 px Val( 2p) 0.47168 0.00583 66 C 5 px Ryd( 3p) 0.00124 0.74990 67 C 5 py Val( 2p) 0.51229 -0.00143 68 C 5 py Ryd( 3p) 0.00091 0.83509 69 C 5 pz Val( 2p) 0.11359 0.00132 70 C 5 pz Ryd( 3p) 0.00072 0.71034 71 C 5 dxy Ryd( 3d) 0.00032 2.29404 72 C 5 dxz Ryd( 3d) 0.00014 1.99537 73 C 5 dyz Ryd( 3d) 0.00037 1.99218 74 C 5 dx2y2 Ryd( 3d) 0.00039 2.25911 75 C 5 dz2 Ryd( 3d) 0.00041 2.14933 76 C 6 S Cor( 1S) 0.99972 -10.04617 77 C 6 S Val( 2S) 0.55980 -0.25690 78 C 6 S Ryd( 3S) 0.00018 1.26317 79 C 6 S Ryd( 4S) 0.00000 4.21948 80 C 6 px Val( 2p) 0.58318 -0.07440 81 C 6 px Ryd( 3p) 0.00059 0.57135 82 C 6 py Val( 2p) 0.61954 -0.07832 83 C 6 py Ryd( 3p) 0.00098 0.65098 84 C 6 pz Val( 2p) 0.62519 -0.07973 85 C 6 pz Ryd( 3p) 0.00010 0.64678 86 C 6 dxy Ryd( 3d) 0.00040 2.17751 87 C 6 dxz Ryd( 3d) 0.00009 1.90772 88 C 6 dyz Ryd( 3d) 0.00044 2.17155 89 C 6 dx2y2 Ryd( 3d) 0.00023 2.03516 90 C 6 dz2 Ryd( 3d) 0.00026 2.03324 91 H 7 S Val( 1S) 0.37626 0.09520 92 H 7 S Ryd( 2S) 0.00039 0.64921 93 H 8 S Val( 1S) 0.37445 0.08999 94 H 8 S Ryd( 2S) 0.00045 0.66486 95 H 9 S Val( 1S) 0.35472 0.08970 96 H 9 S Ryd( 2S) 0.00027 0.66276 97 H 10 S Val( 1S) 0.41677 0.08659 98 H 10 S Ryd( 2S) 0.00057 0.62814 99 H 11 S Val( 1S) 0.37521 0.09128 100 H 11 S Ryd( 2S) 0.00077 0.68302 101 H 12 S Val( 1S) 0.35653 0.09053 102 H 12 S Ryd( 2S) 0.00062 0.68738 103 H 13 S Val( 1S) 0.38744 0.09102 104 H 13 S Ryd( 2S) 0.00088 0.68384 105 H 14 S Val( 1S) 0.38528 0.09636 106 H 14 S Ryd( 2S) 0.00082 0.67402 107 H 15 S Val( 1S) 0.38620 0.09390 108 H 15 S Ryd( 2S) 0.00082 0.67249 109 H 16 S Val( 1S) 0.38648 0.09356 110 H 16 S Ryd( 2S) 0.00082 0.67317 111 H 17 S Val( 1S) 0.38398 0.09533 112 H 17 S Ryd( 2S) 0.00041 0.65141 113 H 18 S Val( 1S) 0.38726 0.09103 114 H 18 S Ryd( 2S) 0.00055 0.66406 115 H 19 S Val( 1S) 0.38749 0.09063 116 H 19 S Ryd( 2S) 0.00055 0.66408 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33640 0.99973 2.33296 0.00371 3.33640 C 2 -0.22627 0.99968 2.22166 0.00493 3.22627 C 3 -0.21948 0.99967 2.21427 0.00555 3.21948 C 4 -0.27987 0.99965 2.27504 0.00518 3.27987 C 5 0.41869 0.99964 1.57676 0.00490 2.58131 C 6 -0.39070 0.99972 2.38771 0.00328 3.39070 H 7 0.12336 0.00000 0.37626 0.00039 0.37664 H 8 0.12510 0.00000 0.37445 0.00045 0.37490 H 9 0.14501 0.00000 0.35472 0.00027 0.35499 H 10 0.08267 0.00000 0.41677 0.00057 0.41733 H 11 0.12402 0.00000 0.37521 0.00077 0.37598 H 12 0.14285 0.00000 0.35653 0.00062 0.35715 H 13 0.11168 0.00000 0.38744 0.00088 0.38832 H 14 0.11390 0.00000 0.38528 0.00082 0.38610 H 15 0.11298 0.00000 0.38620 0.00082 0.38702 H 16 0.11269 0.00000 0.38648 0.00082 0.38731 H 17 0.11561 0.00000 0.38398 0.00041 0.38439 H 18 0.11220 0.00000 0.38726 0.00055 0.38780 H 19 0.11196 0.00000 0.38749 0.00055 0.38804 ======================================================================= * Total * 0.50000 5.99809 17.96647 0.03545 24.00000 Natural Population -------------------------------------------------------- Core 5.99809 ( 99.9681% of 6) Valence 17.96647 ( 99.8137% of 18) Natural Minimal Basis 23.96455 ( 99.8523% of 24) Natural Rydberg Basis 0.03545 ( 0.1477% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.55)2p( 1.78) C 2 [core]2S( 0.52)2p( 1.70) C 3 [core]2S( 0.52)2p( 1.70) C 4 [core]2S( 0.52)2p( 1.75) C 5 [core]2S( 0.48)2p( 1.10) C 6 [core]2S( 0.56)2p( 1.83) H 7 1S( 0.38) H 8 1S( 0.37) H 9 1S( 0.35) H 10 1S( 0.42) H 11 1S( 0.38) H 12 1S( 0.36) H 13 1S( 0.39) H 14 1S( 0.39) H 15 1S( 0.39) H 16 1S( 0.39) H 17 1S( 0.38) H 18 1S( 0.39) H 19 1S( 0.39) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 23.82095 0.17905 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99809 ( 99.968% of 6) Valence Lewis 17.82286 ( 99.016% of 18) ================== ============================ Total Lewis 23.82095 ( 99.254% of 24) ----------------------------------------------------- Valence non-Lewis 0.15490 ( 0.645% of 24) Rydberg non-Lewis 0.02415 ( 0.101% of 24) ================== ============================ Total non-Lewis 0.17905 ( 0.746% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99529) BD ( 1) C 1 - C 2 ( 49.74%) 0.7053* C 1 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0003 0.5335 -0.0104 0.0019 0.7254 0.0001 -0.4279 -0.0125 -0.0739 -0.0014 -0.0145 -0.0025 0.0014 0.0084 -0.0095 ( 50.26%) 0.7089* C 2 s( 27.13%)p 2.68( 72.83%)d 0.00( 0.04%) 0.0001 0.5207 -0.0141 0.0008 -0.7293 -0.0126 0.4367 -0.0069 0.0751 -0.0004 -0.0155 -0.0026 0.0015 0.0078 -0.0091 2. (0.99522) BD ( 1) C 1 - H 17 ( 61.57%) 0.7847* C 1 s( 24.03%)p 3.16( 75.90%)d 0.00( 0.06%) -0.0000 -0.4902 -0.0009 0.0006 0.6826 0.0025 0.5399 -0.0122 0.0392 -0.0015 -0.0215 -0.0016 -0.0011 -0.0054 0.0120 ( 38.43%) 0.6199* H 17 s(100.00%) -1.0000 -0.0004 3. (0.99552) BD ( 1) C 1 - H 18 ( 61.35%) 0.7832* C 1 s( 23.75%)p 3.21( 76.19%)d 0.00( 0.06%) 0.0000 0.4873 0.0039 -0.0005 -0.0299 -0.0143 0.4247 0.0026 0.7618 -0.0037 -0.0006 -0.0017 0.0188 -0.0055 0.0161 ( 38.65%) 0.6217* H 18 s(100.00%) 1.0000 0.0012 4. (0.99555) BD ( 1) C 1 - H 19 ( 61.33%) 0.7831* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) 0.0000 0.4872 0.0039 -0.0005 -0.0774 -0.0140 0.5866 0.0016 -0.6416 0.0051 -0.0026 0.0033 -0.0217 -0.0101 0.0077 ( 38.67%) 0.6219* H 19 s(100.00%) 1.0000 0.0012 5. (0.99267) BD ( 1) C 2 - C 3 ( 49.88%) 0.7063* C 2 s( 27.48%)p 2.64( 72.48%)d 0.00( 0.04%) 0.0002 0.5241 -0.0086 0.0011 0.6821 0.0030 0.5082 0.0027 0.0357 0.0004 0.0168 0.0012 0.0008 0.0052 -0.0098 ( 50.12%) 0.7079* C 3 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0002 0.5261 -0.0110 0.0012 -0.6801 -0.0034 -0.5088 -0.0003 -0.0350 0.0002 0.0167 0.0014 0.0007 0.0048 -0.0093 6. (0.99061) BD ( 1) C 2 - H 15 ( 61.47%) 0.7840* C 2 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) 0.0001 -0.4764 -0.0098 0.0008 -0.0471 0.0052 0.5991 0.0039 -0.6410 0.0133 0.0018 -0.0018 0.0226 0.0108 -0.0077 ( 38.53%) 0.6208* H 15 s(100.00%) -1.0000 -0.0026 7. (0.99052) BD ( 1) C 2 - H 16 ( 61.44%) 0.7838* C 2 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) 0.0001 -0.4765 -0.0098 0.0008 0.0002 0.0046 0.4370 0.0069 0.7622 -0.0124 0.0001 0.0001 -0.0197 0.0059 -0.0164 ( 38.56%) 0.6210* H 16 s(100.00%) -1.0000 -0.0025 8. (0.99028) BD ( 1) C 3 - C 4 ( 49.35%) 0.7025* C 3 s( 27.06%)p 2.69( 72.90%)d 0.00( 0.04%) 0.0003 0.5201 -0.0117 0.0011 0.7310 0.0020 -0.4340 -0.0009 -0.0789 -0.0003 -0.0152 -0.0031 0.0018 0.0083 -0.0092 ( 50.65%) 0.7117* C 4 s( 27.29%)p 2.66( 72.68%)d 0.00( 0.03%) 0.0002 0.5223 -0.0095 0.0011 -0.7316 0.0009 0.4311 0.0014 0.0757 0.0021 -0.0145 -0.0012 0.0022 0.0072 -0.0089 9. (0.99063) BD ( 1) C 3 - H 13 ( 61.35%) 0.7833* C 3 s( 22.51%)p 3.44( 77.42%)d 0.00( 0.07%) -0.0001 0.4744 0.0095 -0.0010 -0.0498 -0.0004 0.6005 0.0051 -0.6410 0.0121 -0.0016 0.0017 -0.0228 -0.0108 0.0077 ( 38.65%) 0.6217* H 13 s(100.00%) 1.0000 0.0028 10. (0.99078) BD ( 1) C 3 - H 14 ( 61.56%) 0.7846* C 3 s( 22.78%)p 3.39( 77.15%)d 0.00( 0.07%) -0.0001 0.4772 0.0092 -0.0010 0.0026 0.0000 0.4369 0.0076 0.7619 -0.0103 -0.0000 0.0000 0.0199 -0.0060 0.0160 ( 38.44%) 0.6200* H 14 s(100.00%) 1.0000 0.0029 11. (0.99336) BD ( 1) C 4 - C 5 ( 53.69%) 0.7328* C 4 s( 28.51%)p 2.51( 71.44%)d 0.00( 0.05%) 0.0002 0.5338 -0.0133 0.0000 0.6795 0.0081 0.5021 0.0028 0.0246 -0.0000 0.0182 0.0013 0.0006 0.0058 -0.0101 ( 46.31%) 0.6805* C 5 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0001 0.5876 -0.0107 0.0011 -0.6593 -0.0171 -0.4676 -0.0093 0.0125 -0.0060 0.0177 0.0052 -0.0027 0.0040 -0.0190 12. (0.98528) BD ( 1) C 4 - H 11 ( 62.34%) 0.7896* C 4 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.06%) 0.0001 -0.4717 -0.0109 0.0006 -0.0497 -0.0006 0.5996 0.0019 -0.6439 0.0119 0.0021 -0.0042 0.0206 0.0111 -0.0071 ( 37.66%) 0.6136* H 11 s(100.00%) -1.0000 -0.0054 13. (0.97112) BD ( 1) C 4 - H 12 ( 63.60%) 0.7975* C 4 s( 21.99%)p 3.55( 77.96%)d 0.00( 0.06%) 0.0002 -0.4688 -0.0109 0.0005 0.0087 -0.0045 0.4487 0.0051 0.7603 -0.0113 0.0002 0.0026 -0.0171 0.0052 -0.0149 ( 36.40%) 0.6033* H 12 s(100.00%) -0.9999 -0.0122 14. (0.99620) BD ( 1) C 5 - C 6 ( 46.72%) 0.6835* C 5 s( 34.40%)p 1.91( 65.53%)d 0.00( 0.07%) 0.0000 0.5862 -0.0173 0.0006 0.7368 0.0283 -0.2985 0.0065 0.1498 0.0008 -0.0132 0.0039 -0.0056 0.0110 -0.0184 ( 53.28%) 0.7299* C 6 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0002 0.5429 -0.0130 -0.0001 -0.7670 -0.0076 0.3184 0.0123 -0.1212 0.0000 -0.0123 0.0047 -0.0019 0.0133 -0.0100 15. (0.99304) BD ( 1) C 5 - H 10 ( 58.39%) 0.7641* C 5 s( 30.65%)p 2.26( 69.26%)d 0.00( 0.09%) -0.0003 0.5536 0.0087 -0.0023 -0.0682 0.0056 0.7847 0.0056 -0.2686 0.0002 -0.0022 0.0030 -0.0213 -0.0174 -0.0121 ( 41.61%) 0.6450* H 10 s(100.00%) 1.0000 -0.0016 16. (0.99252) BD ( 1) C 6 - H 7 ( 62.23%) 0.7889* C 6 s( 23.80%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0000 0.4878 0.0025 -0.0002 0.5719 0.0020 0.6257 -0.0117 0.2066 0.0011 0.0198 0.0048 0.0074 -0.0020 -0.0103 ( 37.77%) 0.6146* H 7 s(100.00%) 1.0000 0.0011 17. (0.98951) BD ( 1) C 6 - H 8 ( 62.34%) 0.7896* C 6 s( 23.38%)p 3.27( 76.56%)d 0.00( 0.06%) 0.0000 0.4835 0.0053 0.0001 -0.0043 0.0138 -0.5869 0.0034 0.6488 -0.0021 -0.0002 -0.0022 -0.0203 -0.0102 0.0069 ( 37.66%) 0.6137* H 8 s(100.00%) 1.0000 0.0040 18. (0.97476) BD ( 1) C 6 - H 9 ( 63.67%) 0.7979* C 6 s( 23.34%)p 3.28( 76.61%)d 0.00( 0.05%) -0.0001 0.4831 0.0058 0.0002 0.2887 0.0085 -0.4020 0.0005 -0.7218 0.0080 -0.0054 -0.0085 0.0146 -0.0025 0.0130 ( 36.33%) 0.6028* H 9 s(100.00%) 0.9999 0.0112 19. (0.99973) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (0.99968) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 21. (0.99967) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 22. (0.99965) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 23. (0.99964) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 24. (0.99972) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (0.06709) LP*( 1) C 5 s( 0.32%)p99.99( 99.57%)d 0.37( 0.12%) 0.0000 0.0557 -0.0083 0.0001 -0.1262 -0.0158 0.2730 0.0143 0.9465 0.0945 0.0059 0.0057 -0.0322 0.0069 -0.0028 26. (0.00101) RY*( 1) C 1 s( 1.79%)p47.51( 84.81%)d 7.51( 13.41%) 0.0000 -0.0083 0.1330 0.0100 -0.0129 -0.6310 -0.0161 -0.6681 -0.0014 -0.0552 -0.2049 -0.0088 0.0239 -0.2911 0.0817 27. (0.00066) RY*( 2) C 1 s( 0.00%)p 1.00( 76.55%)d 0.31( 23.45%) -0.0000 -0.0000 0.0004 -0.0000 -0.0006 -0.0305 0.0019 0.1002 -0.0172 -0.8685 0.0484 -0.3139 0.3530 0.0305 0.0901 28. (0.00013) RY*( 3) C 1 s( 13.41%)p 6.40( 85.87%)d 0.05( 0.72%) -0.0000 -0.0104 0.3620 -0.0544 0.0176 -0.6591 -0.0112 0.6438 -0.0018 0.0969 0.0362 0.0035 -0.0137 0.0739 0.0153 29. (0.00006) RY*( 4) C 1 s( 77.78%)p 0.15( 11.78%)d 0.13( 10.44%) 30. (0.00000) RY*( 5) C 1 s( 97.79%)p 0.02( 2.20%)d 0.00( 0.01%) 31. (0.00000) RY*( 6) C 1 s( 2.92%)p 2.06( 6.01%)d31.18( 91.07%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p 1.00( 11.42%)d 7.76( 88.57%) 33. (0.00000) RY*( 8) C 1 s( 0.08%)p99.99( 11.30%)d99.99( 88.63%) 34. (0.00000) RY*( 9) C 1 s( 6.21%)p 1.45( 8.98%)d13.65( 84.81%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p65.02( 1.31%)d99.99( 98.67%) 36. (0.00138) RY*( 1) C 2 s( 0.00%)p 1.00( 86.62%)d 0.15( 13.38%) 0.0000 -0.0001 0.0038 0.0008 0.0009 0.0226 -0.0032 -0.0987 0.0281 0.9248 0.0140 -0.0101 0.3557 0.0392 0.0732 37. (0.00102) RY*( 2) C 2 s( 6.68%)p12.34( 82.38%)d 1.64( 10.94%) -0.0000 -0.0027 0.2560 0.0352 -0.0004 -0.7185 0.0096 0.5492 0.0009 0.0766 0.1076 0.0271 0.0101 -0.3017 0.0771 38. (0.00049) RY*( 3) C 2 s( 5.13%)p14.48( 74.31%)d 4.01( 20.56%) -0.0000 0.0103 0.2238 0.0334 -0.0070 0.6441 0.0099 0.5710 0.0012 0.0442 -0.2591 -0.0145 0.0256 -0.3535 0.1123 39. (0.00012) RY*( 4) C 2 s( 0.03%)p 0.71( 0.02%)d99.99( 99.94%) -0.0000 -0.0001 0.0184 0.0005 0.0000 -0.0015 0.0006 -0.0154 0.0005 -0.0005 0.1139 -0.9898 -0.0422 -0.0444 0.0548 40. (0.00009) RY*( 5) C 2 s( 66.90%)p 0.38( 25.52%)d 0.11( 7.58%) 41. (0.00005) RY*( 6) C 2 s( 27.50%)p 0.35( 9.70%)d 2.28( 62.81%) 42. (0.00003) RY*( 7) C 2 s( 2.78%)p 2.16( 6.00%)d32.79( 91.22%) 43. (0.00000) RY*( 8) C 2 s( 0.13%)p99.99( 12.89%)d99.99( 86.98%) 44. (0.00000) RY*( 9) C 2 s( 89.81%)p 0.02( 2.18%)d 0.09( 8.01%) 45. (0.00000) RY*(10) C 2 s( 1.01%)p 0.63( 0.63%)d97.23( 98.35%) 46. (0.00149) RY*( 1) C 3 s( 0.04%)p99.99( 87.54%)d99.99( 12.42%) -0.0000 0.0002 0.0190 0.0011 -0.0014 -0.0476 0.0027 0.0938 -0.0257 -0.9293 0.0004 -0.0162 0.3432 0.0308 0.0724 47. (0.00120) RY*( 2) C 3 s( 0.62%)p99.99( 95.01%)d 7.07( 4.37%) -0.0000 0.0010 0.0784 0.0063 0.0012 0.9734 -0.0024 0.0210 -0.0015 -0.0467 0.2039 0.0240 0.0011 -0.0388 0.0085 48. (0.00099) RY*( 3) C 3 s( 15.50%)p 4.42( 68.56%)d 1.03( 15.95%) -0.0000 0.0051 0.3911 0.0440 0.0003 -0.0236 -0.0099 -0.8243 -0.0005 -0.0737 -0.0505 0.0155 0.0142 -0.3822 0.1022 49. (0.00013) RY*( 4) C 3 s( 1.17%)p 0.47( 0.55%)d84.01( 98.28%) -0.0000 -0.0004 0.1080 -0.0060 -0.0009 -0.0056 -0.0038 0.0738 0.0004 0.0028 0.0754 -0.9805 -0.0704 -0.0859 0.0586 50. (0.00010) RY*( 5) C 3 s( 81.22%)p 0.20( 16.42%)d 0.03( 2.36%) -0.0000 0.0005 0.9005 0.0347 0.0024 -0.0812 -0.0206 0.3924 -0.0017 0.0565 0.0127 0.1258 -0.0214 0.0821 0.0210 51. (0.00006) RY*( 6) C 3 s( 7.90%)p 1.72( 13.59%)d 9.93( 78.51%) 52. (0.00002) RY*( 7) C 3 s( 0.41%)p10.58( 4.38%)d99.99( 95.21%) 53. (0.00000) RY*( 8) C 3 s( 0.12%)p99.99( 12.07%)d99.99( 87.81%) 54. (0.00000) RY*( 9) C 3 s( 92.32%)p 0.02( 1.67%)d 0.07( 6.02%) 55. (0.00000) RY*(10) C 3 s( 0.67%)p 0.70( 0.47%)d99.99( 98.85%) 56. (0.00157) RY*( 1) C 4 s( 1.50%)p60.89( 91.44%)d 4.70( 7.06%) -0.0000 0.0055 0.1222 0.0081 -0.0011 -0.6750 0.0069 0.3350 -0.0172 -0.5884 0.0952 0.0705 -0.1721 -0.1631 -0.0176 57. (0.00105) RY*( 2) C 4 s( 3.98%)p21.01( 83.64%)d 3.11( 12.38%) -0.0000 -0.0028 0.1951 0.0420 0.0000 0.5509 0.0064 0.7208 -0.0034 -0.1152 -0.1703 0.0340 -0.0312 -0.2949 0.0756 58. (0.00072) RY*( 3) C 4 s( 2.08%)p38.32( 79.66%)d 8.78( 18.26%) -0.0000 0.0033 0.1388 0.0389 0.0024 -0.4333 0.0022 0.3724 0.0176 0.6854 0.0900 -0.2795 0.2473 -0.1518 0.1105 59. (0.00014) RY*( 4) C 4 s( 82.23%)p 0.16( 13.52%)d 0.05( 4.25%) -0.0000 0.0008 0.9056 -0.0460 0.0012 0.0463 0.0258 -0.3617 0.0042 -0.0394 0.0069 -0.0325 0.0531 -0.1879 0.0575 60. (0.00005) RY*( 5) C 4 s( 19.50%)p 0.39( 7.63%)d 3.74( 72.87%) 61. (0.00002) RY*( 6) C 4 s( 0.51%)p 8.90( 4.50%)d99.99( 94.99%) 62. (0.00002) RY*( 7) C 4 s( 1.16%)p 3.63( 4.19%)d81.90( 94.65%) 63. (0.00000) RY*( 8) C 4 s( 0.06%)p99.99( 11.47%)d99.99( 88.47%) 64. (0.00000) RY*( 9) C 4 s( 88.62%)p 0.03( 2.83%)d 0.10( 8.55%) 65. (0.00000) RY*(10) C 4 s( 0.32%)p 4.24( 1.37%)d99.99( 98.31%) 66. (0.00123) RY*( 1) C 5 s( 6.73%)p11.90( 80.10%)d 1.96( 13.17%) -0.0000 -0.0007 0.2589 0.0170 -0.0031 0.4423 -0.0107 -0.7440 -0.0004 0.2273 -0.0023 -0.0253 -0.1202 -0.3396 0.0362 67. (0.00062) RY*( 2) C 5 s( 0.12%)p99.99( 89.88%)d84.30( 10.00%) 0.0000 0.0084 0.0333 -0.0026 0.0277 -0.8518 -0.0034 -0.4101 -0.0101 0.0645 -0.2835 0.0029 -0.0835 -0.1080 0.0319 68. (0.00013) RY*( 3) C 5 s( 5.92%)p 1.41( 8.36%)d14.48( 85.72%) 0.0000 0.0057 0.2393 0.0439 0.0064 -0.0504 0.0091 -0.0614 0.0296 -0.2761 0.1883 0.8655 0.2195 -0.0597 0.1445 69. (0.00010) RY*( 4) C 5 s( 81.47%)p 0.11( 8.91%)d 0.12( 9.62%) 70. (0.00007) RY*( 5) C 5 s( 6.23%)p 8.00( 49.87%)d 7.05( 43.90%) 71. (0.00004) RY*( 6) C 5 s( 4.31%)p 2.57( 11.06%)d19.66( 84.63%) 72. (0.00000) RY*( 7) C 5 s( 90.74%)p 0.07( 6.65%)d 0.03( 2.61%) 73. (0.00000) RY*( 8) C 5 s( 0.29%)p14.82( 4.35%)d99.99( 95.36%) 74. (0.00001) RY*( 9) C 5 s( 3.41%)p11.35( 38.68%)d16.99( 57.92%) 75. (0.00001) RY*(10) C 5 s( 0.88%)p 2.74( 2.40%)d99.99( 96.72%) 76. (0.00120) RY*( 1) C 6 s( 0.38%)p99.99( 89.32%)d27.31( 10.30%) 0.0000 -0.0053 0.0603 0.0101 0.0103 0.4782 0.0171 0.8012 -0.0028 -0.1491 -0.2130 0.0074 -0.0964 -0.2145 0.0482 77. (0.00023) RY*( 2) C 6 s( 17.69%)p 4.62( 81.68%)d 0.04( 0.63%) -0.0000 -0.0041 0.4157 -0.0641 -0.0185 0.7554 0.0104 -0.4955 -0.0050 -0.0106 -0.0587 -0.0084 -0.0359 0.0219 -0.0315 78. (0.00004) RY*( 3) C 6 s( 18.84%)p 3.56( 67.04%)d 0.75( 14.12%) 79. (0.00001) RY*( 4) C 6 s( 0.56%)p 4.09( 2.30%)d99.99( 97.14%) 80. (0.00000) RY*( 5) C 6 s( 69.64%)p 0.44( 30.35%)d 0.00( 0.01%) 81. (0.00000) RY*( 6) C 6 s( 0.24%)p28.77( 6.88%)d99.99( 92.89%) 82. (0.00000) RY*( 7) C 6 s( 90.66%)p 0.09( 8.54%)d 0.01( 0.80%) 83. (0.00000) RY*( 8) C 6 s( 1.13%)p 5.40( 6.11%)d81.97( 92.75%) 84. (0.00000) RY*( 9) C 6 s( 0.30%)p17.56( 5.24%)d99.99( 94.46%) 85. (0.00000) RY*(10) C 6 s( 0.54%)p 5.12( 2.76%)d99.99( 96.70%) 86. (0.00039) RY*( 1) H 7 s(100.00%) -0.0011 1.0000 87. (0.00044) RY*( 1) H 8 s(100.00%) -0.0040 1.0000 88. (0.00022) RY*( 1) H 9 s(100.00%) -0.0112 0.9999 89. (0.00056) RY*( 1) H 10 s(100.00%) 0.0016 1.0000 90. (0.00077) RY*( 1) H 11 s(100.00%) -0.0054 1.0000 91. (0.00057) RY*( 1) H 12 s(100.00%) -0.0122 0.9999 92. (0.00088) RY*( 1) H 13 s(100.00%) -0.0028 1.0000 93. (0.00083) RY*( 1) H 14 s(100.00%) -0.0029 1.0000 94. (0.00082) RY*( 1) H 15 s(100.00%) -0.0026 1.0000 95. (0.00083) RY*( 1) H 16 s(100.00%) -0.0025 1.0000 96. (0.00041) RY*( 1) H 17 s(100.00%) -0.0004 1.0000 97. (0.00055) RY*( 1) H 18 s(100.00%) -0.0012 1.0000 98. (0.00055) RY*( 1) H 19 s(100.00%) -0.0012 1.0000 99. (0.00324) BD*( 1) C 1 - C 2 ( 50.26%) 0.7089* C 1 s( 28.47%)p 2.51( 71.49%)d 0.00( 0.04%) 0.0003 0.5335 -0.0104 0.0019 0.7254 0.0001 -0.4279 -0.0125 -0.0739 -0.0014 -0.0145 -0.0025 0.0014 0.0084 -0.0095 ( 49.74%) -0.7053* C 2 s( 27.13%)p 2.68( 72.83%)d 0.00( 0.04%) 0.0001 0.5207 -0.0141 0.0008 -0.7293 -0.0126 0.4367 -0.0069 0.0751 -0.0004 -0.0155 -0.0026 0.0015 0.0078 -0.0091 100. (0.00248) BD*( 1) C 1 - H 17 ( 38.43%) 0.6199* C 1 s( 24.03%)p 3.16( 75.90%)d 0.00( 0.06%) 0.0000 0.4902 0.0009 -0.0006 -0.6826 -0.0025 -0.5399 0.0122 -0.0392 0.0015 0.0215 0.0016 0.0011 0.0054 -0.0120 ( 61.57%) -0.7847* H 17 s(100.00%) 1.0000 0.0004 101. (0.00400) BD*( 1) C 1 - H 18 ( 38.65%) 0.6217* C 1 s( 23.75%)p 3.21( 76.19%)d 0.00( 0.06%) -0.0000 -0.4873 -0.0039 0.0005 0.0299 0.0143 -0.4247 -0.0026 -0.7618 0.0037 0.0006 0.0017 -0.0188 0.0055 -0.0161 ( 61.35%) -0.7832* H 18 s(100.00%) -1.0000 -0.0012 102. (0.00402) BD*( 1) C 1 - H 19 ( 38.67%) 0.6219* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.06%) -0.0000 -0.4872 -0.0039 0.0005 0.0774 0.0140 -0.5866 -0.0016 0.6416 -0.0051 0.0026 -0.0033 0.0217 0.0101 -0.0077 ( 61.33%) -0.7831* H 19 s(100.00%) -1.0000 -0.0012 103. (0.00669) BD*( 1) C 2 - C 3 ( 50.12%) 0.7079* C 2 s( 27.48%)p 2.64( 72.48%)d 0.00( 0.04%) 0.0002 0.5241 -0.0086 0.0011 0.6821 0.0030 0.5082 0.0027 0.0357 0.0004 0.0168 0.0012 0.0008 0.0052 -0.0098 ( 49.88%) -0.7063* C 3 s( 27.69%)p 2.61( 72.27%)d 0.00( 0.04%) 0.0002 0.5261 -0.0110 0.0012 -0.6801 -0.0034 -0.5088 -0.0003 -0.0350 0.0002 0.0167 0.0014 0.0007 0.0048 -0.0093 104. (0.00730) BD*( 1) C 2 - H 15 ( 38.53%) 0.6208* C 2 s( 22.71%)p 3.40( 77.22%)d 0.00( 0.07%) -0.0001 0.4764 0.0098 -0.0008 0.0471 -0.0052 -0.5991 -0.0039 0.6410 -0.0133 -0.0018 0.0018 -0.0226 -0.0108 0.0077 ( 61.47%) -0.7840* H 15 s(100.00%) 1.0000 0.0026 105. (0.00733) BD*( 1) C 2 - H 16 ( 38.56%) 0.6210* C 2 s( 22.72%)p 3.40( 77.21%)d 0.00( 0.07%) -0.0001 0.4765 0.0098 -0.0008 -0.0002 -0.0046 -0.4370 -0.0069 -0.7622 0.0124 -0.0001 -0.0001 0.0197 -0.0059 0.0164 ( 61.44%) -0.7838* H 16 s(100.00%) 1.0000 0.0025 106. (0.00570) BD*( 1) C 3 - C 4 ( 50.65%) 0.7117* C 3 s( 27.06%)p 2.69( 72.90%)d 0.00( 0.04%) 0.0003 0.5201 -0.0117 0.0011 0.7310 0.0020 -0.4340 -0.0009 -0.0789 -0.0003 -0.0152 -0.0031 0.0018 0.0083 -0.0092 ( 49.35%) -0.7025* C 4 s( 27.29%)p 2.66( 72.68%)d 0.00( 0.03%) 0.0002 0.5223 -0.0095 0.0011 -0.7316 0.0009 0.4311 0.0014 0.0757 0.0021 -0.0145 -0.0012 0.0022 0.0072 -0.0089 107. (0.00747) BD*( 1) C 3 - H 13 ( 38.65%) 0.6217* C 3 s( 22.51%)p 3.44( 77.42%)d 0.00( 0.07%) 0.0001 -0.4744 -0.0095 0.0010 0.0498 0.0004 -0.6005 -0.0051 0.6410 -0.0121 0.0016 -0.0017 0.0228 0.0108 -0.0077 ( 61.35%) -0.7833* H 13 s(100.00%) -1.0000 -0.0028 108. (0.00724) BD*( 1) C 3 - H 14 ( 38.44%) 0.6200* C 3 s( 22.78%)p 3.39( 77.15%)d 0.00( 0.07%) 0.0001 -0.4772 -0.0092 0.0010 -0.0026 -0.0000 -0.4369 -0.0076 -0.7619 0.0103 0.0000 -0.0000 -0.0199 0.0060 -0.0160 ( 61.56%) -0.7846* H 14 s(100.00%) -1.0000 -0.0029 109. (0.00568) BD*( 1) C 4 - C 5 ( 46.31%) 0.6805* C 4 s( 28.51%)p 2.51( 71.44%)d 0.00( 0.05%) -0.0002 -0.5338 0.0133 -0.0000 -0.6795 -0.0081 -0.5021 -0.0028 -0.0246 0.0000 -0.0182 -0.0013 -0.0006 -0.0058 0.0101 ( 53.69%) -0.7328* C 5 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.07%) -0.0001 -0.5876 0.0107 -0.0011 0.6593 0.0171 0.4676 0.0093 -0.0125 0.0060 -0.0177 -0.0052 0.0027 -0.0040 0.0190 110. (0.00672) BD*( 1) C 4 - H 11 ( 37.66%) 0.6136* C 4 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.06%) -0.0001 0.4717 0.0109 -0.0006 0.0497 0.0006 -0.5996 -0.0019 0.6439 -0.0119 -0.0021 0.0042 -0.0206 -0.0111 0.0071 ( 62.34%) -0.7896* H 11 s(100.00%) 1.0000 0.0054 111. (0.00490) BD*( 1) C 4 - H 12 ( 36.40%) 0.6033* C 4 s( 21.99%)p 3.55( 77.96%)d 0.00( 0.06%) -0.0002 0.4688 0.0109 -0.0005 -0.0087 0.0045 -0.4487 -0.0051 -0.7603 0.0113 -0.0002 -0.0026 0.0171 -0.0052 0.0149 ( 63.60%) -0.7975* H 12 s(100.00%) 0.9999 0.0122 112. (0.00284) BD*( 1) C 5 - C 6 ( 53.28%) 0.7299* C 5 s( 34.40%)p 1.91( 65.53%)d 0.00( 0.07%) 0.0000 0.5862 -0.0173 0.0006 0.7368 0.0283 -0.2985 0.0065 0.1498 0.0008 -0.0132 0.0039 -0.0056 0.0110 -0.0184 ( 46.72%) -0.6835* C 6 s( 29.49%)p 2.39( 70.46%)d 0.00( 0.05%) 0.0002 0.5429 -0.0130 -0.0001 -0.7670 -0.0076 0.3184 0.0123 -0.1212 0.0000 -0.0123 0.0047 -0.0019 0.0133 -0.0100 113. (0.00612) BD*( 1) C 5 - H 10 ( 41.61%) 0.6450* C 5 s( 30.65%)p 2.26( 69.26%)d 0.00( 0.09%) 0.0003 -0.5536 -0.0087 0.0023 0.0682 -0.0056 -0.7847 -0.0056 0.2686 -0.0002 0.0022 -0.0030 0.0213 0.0174 0.0121 ( 58.39%) -0.7641* H 10 s(100.00%) -1.0000 0.0016 114. (0.00223) BD*( 1) C 6 - H 7 ( 37.77%) 0.6146* C 6 s( 23.80%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0000 -0.4878 -0.0025 0.0002 -0.5719 -0.0020 -0.6257 0.0117 -0.2066 -0.0011 -0.0198 -0.0048 -0.0074 0.0020 0.0103 ( 62.23%) -0.7889* H 7 s(100.00%) -1.0000 -0.0011 115. (0.00288) BD*( 1) C 6 - H 8 ( 37.66%) 0.6137* C 6 s( 23.38%)p 3.27( 76.56%)d 0.00( 0.06%) -0.0000 -0.4835 -0.0053 -0.0001 0.0043 -0.0138 0.5869 -0.0034 -0.6488 0.0021 0.0002 0.0022 0.0203 0.0102 -0.0069 ( 62.34%) -0.7896* H 8 s(100.00%) -1.0000 -0.0040 116. (0.00096) BD*( 1) C 6 - H 9 ( 36.33%) 0.6028* C 6 s( 23.34%)p 3.28( 76.61%)d 0.00( 0.05%) 0.0001 -0.4831 -0.0058 -0.0002 -0.2887 -0.0085 0.4020 -0.0005 0.7218 -0.0080 0.0054 0.0085 -0.0146 0.0025 -0.0130 ( 63.67%) -0.7979* H 9 s(100.00%) -0.9999 -0.0112 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 11. BD ( 1) C 4 - C 5 88.7 35.7 -- -- -- 89.6 215.2 1.9 13. BD ( 1) C 4 - H 12 148.3 267.3 148.8 269.5 1.2 -- -- -- 14. BD ( 1) C 5 - C 6 81.5 337.6 79.6 339.1 2.4 -- -- -- 15. BD ( 1) C 5 - H 10 111.2 94.9 108.7 94.5 2.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 48. RY*( 3) C 3 0.36 1.61 0.030 1. BD ( 1) C 1 - C 2 /100. BD*( 1) C 1 - H 17 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /103. BD*( 1) C 2 - C 3 0.35 0.99 0.023 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 2 - H 15 0.26 1.04 0.021 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 2 - H 16 0.25 1.04 0.021 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 3 - C 4 1.05 0.98 0.041 2. BD ( 1) C 1 - H 17 /103. BD*( 1) C 2 - C 3 1.53 0.89 0.047 3. BD ( 1) C 1 - H 18 / 36. RY*( 1) C 2 0.26 1.56 0.026 3. BD ( 1) C 1 - H 18 /105. BD*( 1) C 2 - H 16 1.30 0.94 0.044 4. BD ( 1) C 1 - H 19 / 36. RY*( 1) C 2 0.27 1.56 0.026 4. BD ( 1) C 1 - H 19 /104. BD*( 1) C 2 - H 15 1.30 0.94 0.044 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 0.48 1.52 0.034 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 0.50 1.52 0.035 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 1 - C 2 0.28 0.98 0.021 5. BD ( 1) C 2 - C 3 /100. BD*( 1) C 1 - H 17 0.74 1.04 0.035 5. BD ( 1) C 2 - C 3 /104. BD*( 1) C 2 - H 15 0.26 1.03 0.021 5. BD ( 1) C 2 - C 3 /105. BD*( 1) C 2 - H 16 0.26 1.03 0.021 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.34 0.98 0.023 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 3 - H 13 0.26 1.03 0.021 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 3 - H 14 0.27 1.03 0.021 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 4 - C 5 0.86 1.05 0.038 6. BD ( 1) C 2 - H 15 / 27. RY*( 2) C 1 0.27 1.49 0.025 6. BD ( 1) C 2 - H 15 / 46. RY*( 1) C 3 0.30 1.56 0.028 6. BD ( 1) C 2 - H 15 /102. BD*( 1) C 1 - H 19 1.40 0.93 0.046 6. BD ( 1) C 2 - H 15 /107. BD*( 1) C 3 - H 13 1.39 0.93 0.045 7. BD ( 1) C 2 - H 16 / 27. RY*( 2) C 1 0.27 1.49 0.026 7. BD ( 1) C 2 - H 16 / 46. RY*( 1) C 3 0.29 1.56 0.027 7. BD ( 1) C 2 - H 16 /101. BD*( 1) C 1 - H 18 1.40 0.93 0.046 7. BD ( 1) C 2 - H 16 /108. BD*( 1) C 3 - H 14 1.39 0.93 0.046 8. BD ( 1) C 3 - C 4 / 25. LP*( 1) C 5 0.26 0.60 0.016 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.46 1.52 0.034 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 0.54 1.73 0.039 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 1 - C 2 0.96 0.98 0.039 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 2 - C 3 0.29 0.98 0.021 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.26 1.03 0.021 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 4 - C 5 0.41 1.05 0.026 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - H 11 0.29 1.02 0.022 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - H 12 0.34 1.02 0.024 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 5 - C 6 1.03 1.04 0.041 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.29 1.55 0.027 9. BD ( 1) C 3 - H 13 / 58. RY*( 3) C 4 0.29 1.49 0.026 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.36 0.93 0.045 9. BD ( 1) C 3 - H 13 /110. BD*( 1) C 4 - H 11 1.38 0.92 0.045 10. BD ( 1) C 3 - H 14 / 36. RY*( 1) C 2 0.29 1.55 0.027 10. BD ( 1) C 3 - H 14 / 56. RY*( 1) C 4 0.37 1.40 0.029 10. BD ( 1) C 3 - H 14 /105. BD*( 1) C 2 - H 16 1.35 0.93 0.045 10. BD ( 1) C 3 - H 14 /111. BD*( 1) C 4 - H 12 1.32 0.92 0.044 11. BD ( 1) C 4 - C 5 / 48. RY*( 3) C 3 0.40 1.63 0.032 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.48 1.44 0.033 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.98 1.01 0.040 11. BD ( 1) C 4 - C 5 /106. BD*( 1) C 3 - C 4 0.48 1.00 0.028 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 4 - H 11 0.36 1.05 0.025 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 12 0.37 1.04 0.025 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 6 - H 7 0.55 1.06 0.030 12. BD ( 1) C 4 - H 11 / 25. LP*( 1) C 5 1.36 0.50 0.034 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 0.30 1.56 0.027 12. BD ( 1) C 4 - H 11 /107. BD*( 1) C 3 - H 13 1.34 0.93 0.045 12. BD ( 1) C 4 - H 11 /113. BD*( 1) C 5 - H 10 1.31 0.97 0.045 13. BD ( 1) C 4 - H 12 / 25. LP*( 1) C 5 5.86 0.49 0.069 13. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.29 1.56 0.027 13. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 1.40 0.93 0.046 14. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 0.30 1.54 0.027 14. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 0.80 1.01 0.036 14. BD ( 1) C 5 - C 6 /109. BD*( 1) C 4 - C 5 0.26 1.08 0.021 14. BD ( 1) C 5 - C 6 /114. BD*( 1) C 6 - H 7 0.35 1.06 0.024 14. BD ( 1) C 5 - C 6 /115. BD*( 1) C 6 - H 8 0.34 1.06 0.024 14. BD ( 1) C 5 - C 6 /116. BD*( 1) C 6 - H 9 0.34 1.05 0.024 15. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 0.50 1.42 0.034 15. BD ( 1) C 5 - H 10 / 76. RY*( 1) C 6 0.31 1.34 0.026 15. BD ( 1) C 5 - H 10 /110. BD*( 1) C 4 - H 11 0.89 0.94 0.036 15. BD ( 1) C 5 - H 10 /115. BD*( 1) C 6 - H 8 0.88 0.95 0.037 16. BD ( 1) C 6 - H 7 / 25. LP*( 1) C 5 0.51 0.51 0.021 16. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.61 0.96 0.050 17. BD ( 1) C 6 - H 8 / 25. LP*( 1) C 5 1.40 0.51 0.035 17. BD ( 1) C 6 - H 8 / 67. RY*( 2) C 5 0.32 1.37 0.027 17. BD ( 1) C 6 - H 8 /113. BD*( 1) C 5 - H 10 1.28 0.98 0.045 18. BD ( 1) C 6 - H 9 / 25. LP*( 1) C 5 5.63 0.50 0.069 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.38 10.99 0.081 20. CR ( 1) C 2 / 28. RY*( 3) C 1 0.61 10.71 0.102 20. CR ( 1) C 2 / 47. RY*( 2) C 3 0.41 10.89 0.085 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.32 11.02 0.075 21. CR ( 1) C 3 / 40. RY*( 5) C 2 0.29 11.26 0.072 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.37 10.89 0.080 22. CR ( 1) C 4 / 50. RY*( 5) C 3 0.25 11.34 0.068 22. CR ( 1) C 4 / 67. RY*( 2) C 5 0.49 10.93 0.092 23. CR ( 1) C 5 / 57. RY*( 2) C 4 0.41 10.99 0.085 23. CR ( 1) C 5 / 77. RY*( 2) C 6 0.72 10.74 0.111 24. CR ( 1) C 6 / 67. RY*( 2) C 5 0.31 10.93 0.074 25. LP*( 1) C 5 / 70. RY*( 5) C 5 0.29 1.44 0.100 25. LP*( 1) C 5 / 74. RY*( 9) C 5 0.25 1.56 0.097 25. LP*( 1) C 5 /111. BD*( 1) C 4 - H 12 0.51 0.42 0.068 25. LP*( 1) C 5 /116. BD*( 1) C 6 - H 9 0.49 0.42 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99529 -0.57862 106(v),48(v),103(g),100(g) 104(g),105(g) 2. BD ( 1) C 1 - H 17 0.99522 -0.48375 103(v) 3. BD ( 1) C 1 - H 18 0.99552 -0.48304 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99555 -0.48312 104(v),36(v) 5. BD ( 1) C 2 - C 3 0.99267 -0.57570 109(v),100(v),57(v),26(v) 106(g),99(g),108(g),107(g) 104(g),105(g) 6. BD ( 1) C 2 - H 15 0.99061 -0.47489 102(v),107(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99052 -0.47496 101(v),108(v),46(v),27(v) 8. BD ( 1) C 3 - C 4 0.99028 -0.57386 112(v),99(v),66(v),37(v) 109(g),111(g),110(g),103(g) 25(v),107(g) 9. BD ( 1) C 3 - H 13 0.99063 -0.47430 110(v),104(v),58(v),36(v) 10. BD ( 1) C 3 - H 14 0.99078 -0.47352 105(v),111(v),56(v),36(v) 11. BD ( 1) C 4 - C 5 0.99336 -0.59882 103(v),114(v),76(v),106(g) 48(v),111(g),110(g) 12. BD ( 1) C 4 - H 11 0.98528 -0.47486 25(v),107(v),113(v),46(v) 13. BD ( 1) C 4 - H 12 0.97112 -0.46831 25(v),108(v),46(v) 14. BD ( 1) C 5 - C 6 0.99620 -0.60425 106(v),114(g),116(g),115(g) 56(v),109(g) 15. BD ( 1) C 5 - H 10 0.99304 -0.49162 110(v),115(v),56(v),76(v) 16. BD ( 1) C 6 - H 7 0.99252 -0.48695 109(v),25(v) 17. BD ( 1) C 6 - H 8 0.98951 -0.48460 25(v),113(v),67(v) 18. BD ( 1) C 6 - H 9 0.97476 -0.47865 25(v) 19. CR ( 1) C 1 0.99973 -10.04125 37(v) 20. CR ( 1) C 2 0.99968 -10.04191 28(v),47(v) 21. CR ( 1) C 3 0.99967 -10.03864 38(v),40(v) 22. CR ( 1) C 4 0.99965 -10.04170 67(v),47(v),50(v) 23. CR ( 1) C 5 0.99964 -10.04506 77(v),57(v) 24. CR ( 1) C 6 0.99972 -10.04605 67(v) 25. LP*( 1) C 5 0.06709 0.02582 26. RY*( 1) C 1 0.00101 0.94050 27. RY*( 2) C 1 0.00066 1.01747 28. RY*( 3) C 1 0.00013 0.67009 29. RY*( 4) C 1 0.00006 1.48905 30. RY*( 5) C 1 0.00000 3.97183 31. RY*( 6) C 1 0.00000 2.08496 32. RY*( 7) C 1 0.00000 1.74066 33. RY*( 8) C 1 0.00000 1.92705 34. RY*( 9) C 1 0.00000 1.81870 35. RY*( 10) C 1 0.00000 2.06424 36. RY*( 1) C 2 0.00138 1.07529 37. RY*( 2) C 2 0.00102 0.94871 38. RY*( 3) C 2 0.00049 0.98212 39. RY*( 4) C 2 0.00012 1.87915 40. RY*( 5) C 2 0.00009 1.22364 41. RY*( 6) C 2 0.00005 2.08322 42. RY*( 7) C 2 0.00003 2.20566 43. RY*( 8) C 2 0.00000 1.94860 44. RY*( 9) C 2 0.00000 3.96207 45. RY*( 10) C 2 0.00000 2.03510 46. RY*( 1) C 3 0.00149 1.08689 47. RY*( 2) C 3 0.00120 0.84664 48. RY*( 3) C 3 0.00099 1.03305 49. RY*( 4) C 3 0.00013 1.87660 50. RY*( 5) C 3 0.00010 1.29865 51. RY*( 6) C 3 0.00006 2.07654 52. RY*( 7) C 3 0.00002 2.21735 53. RY*( 8) C 3 0.00000 1.96796 54. RY*( 9) C 3 0.00000 4.06134 55. RY*( 10) C 3 0.00000 2.04646 56. RY*( 1) C 4 0.00157 0.93126 57. RY*( 2) C 4 0.00105 0.94628 58. RY*( 3) C 4 0.00072 1.01942 59. RY*( 4) C 4 0.00014 1.28619 60. RY*( 5) C 4 0.00005 2.17305 61. RY*( 6) C 4 0.00002 1.92308 62. RY*( 7) C 4 0.00002 2.21716 63. RY*( 8) C 4 0.00000 1.99411 64. RY*( 9) C 4 0.00000 3.99098 65. RY*( 10) C 4 0.00000 2.03632 66. RY*( 1) C 5 0.00123 1.15390 67. RY*( 2) C 5 0.00062 0.88550 68. RY*( 3) C 5 0.00013 1.81977 69. RY*( 4) C 5 0.00010 1.08347 70. RY*( 5) C 5 0.00007 1.46727 71. RY*( 6) C 5 0.00004 2.18578 72. RY*( 7) C 5 0.00000 3.93746 73. RY*( 8) C 5 0.00000 1.92206 74. RY*( 9) C 5 0.00001 1.58168 75. RY*( 10) C 5 0.00001 2.12327 76. RY*( 1) C 6 0.00120 0.84612 77. RY*( 2) C 6 0.00023 0.69528 78. RY*( 3) C 6 0.00004 1.21743 79. RY*( 4) C 6 0.00001 1.88611 80. RY*( 5) C 6 0.00000 1.05380 81. RY*( 6) C 6 0.00000 2.07195 82. RY*( 7) C 6 0.00000 3.91194 83. RY*( 8) C 6 0.00000 2.02171 84. RY*( 9) C 6 0.00000 1.98666 85. RY*( 10) C 6 0.00000 1.96952 86. RY*( 1) H 7 0.00039 0.64855 87. RY*( 1) H 8 0.00044 0.66253 88. RY*( 1) H 9 0.00022 0.65629 89. RY*( 1) H 10 0.00056 0.62905 90. RY*( 1) H 11 0.00077 0.67993 91. RY*( 1) H 12 0.00057 0.68033 92. RY*( 1) H 13 0.00088 0.68222 93. RY*( 1) H 14 0.00083 0.67232 94. RY*( 1) H 15 0.00082 0.67100 95. RY*( 1) H 16 0.00083 0.67173 96. RY*( 1) H 17 0.00041 0.65121 97. RY*( 1) H 18 0.00055 0.66334 98. RY*( 1) H 19 0.00055 0.66336 99. BD*( 1) C 1 - C 2 0.00324 0.40293 100. BD*( 1) C 1 - H 17 0.00248 0.46376 101. BD*( 1) C 1 - H 18 0.00400 0.45826 102. BD*( 1) C 1 - H 19 0.00402 0.45792 103. BD*( 1) C 2 - C 3 0.00669 0.40672 104. BD*( 1) C 2 - H 15 0.00730 0.45801 105. BD*( 1) C 2 - H 16 0.00733 0.45764 106. BD*( 1) C 3 - C 4 0.00570 0.40385 107. BD*( 1) C 3 - H 13 0.00747 0.45426 108. BD*( 1) C 3 - H 14 0.00724 0.45921 109. BD*( 1) C 4 - C 5 0.00568 0.47120 110. BD*( 1) C 4 - H 11 0.00672 0.45022 111. BD*( 1) C 4 - H 12 0.00490 0.44360 112. BD*( 1) C 5 - C 6 0.00284 0.46814 113. BD*( 1) C 5 - H 10 0.00612 0.49826 114. BD*( 1) C 6 - H 7 0.00223 0.46047 115. BD*( 1) C 6 - H 8 0.00288 0.45341 116. BD*( 1) C 6 - H 9 0.00096 0.44718 ------------------------------- Total Lewis 23.82095 ( 99.2540%) Valence non-Lewis 0.15490 ( 0.6454%) Rydberg non-Lewis 0.02415 ( 0.1006%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-31G(d)\C6H13(2)\BESSELMAN\08-Sep-2024 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H13 2-hexyl radical\\0,2\C\C,1,1.532040037\C,2,1.533336368,1,113.21 08634\C,3,1.537015172,2,113.539438,1,-179.8644284,0\C,4,1.495160649,3, 113.936739,2,178.9562434,0\C,5,1.492821302,4,121.7198045,3,164.6120209 ,0\H,6,1.096104744,5,111.8887893,4,-165.2123096,0\H,6,1.099101249,5,11 1.5817239,4,-44.07574739,0\H,6,1.106034593,5,112.2877347,4,74.87540458 ,0\H,5,1.089123543,4,117.9831833,3,-31.18132265,0\H,4,1.102206295,3,10 9.5757011,2,-57.88409298,0\H,4,1.108897609,3,108.4539782,2,55.79136993 ,0\H,3,1.100147517,2,109.2730654,1,-57.86427863,0\H,3,1.099172027,2,10 9.5110083,1,57.91619074,0\H,2,1.099440575,1,109.4358742,3,122.1031363, 0\H,2,1.099497164,1,109.47122063,3,-122.1222359,0\H,1,1.096051661,2,11 1.4530078,3,-179.9888444,0\H,1,1.097018545,2,111.1815346,3,-59.8470018 3,0\H,1,1.097069686,2,111.1814864,3,59.87281892,0\\Version=ES64L-G16Re vC.01\State=2-A\HF=-236.4192345\S2=0.75396\S2-1=0.\S2A=0.750011\RMSD=1 .993e-09\Dipole=-0.0465193,-0.0475067,0.0466483\Quadrupole=0.0123819,0 .0502195,-0.0626014,-0.3409505,0.0117328,0.0688393\PG=C01 [X(C6H13)]\\ @ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 44.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:50:38 2024.