Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/147309/Gau-2844530.inp" -scrdir="/scratch/webmo-1704971/147309/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2844531. 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 1-hexyl radical alt ------------------------- 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 5 B8 4 A7 3 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 1.53213 B2 1.53409 B3 1.53327 B4 1.53865 B5 1.49171 B6 1.08556 B7 1.08662 B8 1.1079 B9 1.1003 B10 1.09887 B11 1.10002 B12 1.10049 B13 1.10042 B14 1.0993 B15 1.09936 B16 1.09604 B17 1.09706 B18 1.09707 A1 113.24142 A2 113.54778 A3 113.4226 A4 113.76789 A5 121.18263 A6 120.58264 A7 108.22691 A8 109.62929 A9 109.61269 A10 109.39572 A11 109.22381 A12 109.18327 A13 109.45763 A14 109.45661 A15 111.45 A16 111.18307 A17 111.18826 D1 179.97576 D2 179.88374 D3 -178.33452 D4 -156.24514 D5 33.84436 D6 -55.60798 D7 58.19819 D8 -57.95846 D9 58.00261 D10 -57.73344 D11 57.70573 D12 122.10603 D13 -122.10408 D14 -179.99859 D15 -59.86498 D16 59.86218 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 1.532127 3 6 0 1.409598 0.000000 2.137488 4 6 0 1.417796 0.000595 3.670735 5 6 0 2.832901 -0.002272 4.274805 6 6 0 2.850005 -0.041392 5.765906 7 1 0 3.702950 0.325922 6.328059 8 1 0 2.084275 -0.584077 6.313530 9 1 0 3.383059 -0.872003 3.864525 10 1 0 3.389197 0.877139 3.917277 11 1 0 0.870758 0.878262 4.042172 12 1 0 0.869812 -0.879122 4.039318 13 1 0 1.961447 -0.878658 1.770742 14 1 0 1.960959 0.878553 1.769958 15 1 0 -0.550898 0.878001 1.898315 16 1 0 -0.550900 -0.878071 1.898316 17 1 0 -1.020124 0.000025 -0.400810 18 1 0 0.513553 0.884679 -0.396422 19 1 0 0.513581 -0.884628 -0.396517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532127 0.000000 3 C 2.560433 1.534089 0.000000 4 C 3.935028 2.565890 1.533270 0.000000 5 C 5.128283 3.943047 2.567864 1.538645 0.000000 6 C 6.431945 5.103835 3.904089 2.538253 1.491712 7 H 7.339100 6.067869 4.788171 3.519820 2.254007 8 H 6.674279 5.248539 4.270324 2.787543 2.248407 9 H 5.209609 4.200661 2.763620 2.158990 1.107898 10 H 5.253673 4.236150 2.802826 2.171528 1.100298 11 H 4.227141 2.798194 2.165529 1.098870 2.163206 12 H 4.224395 2.795610 2.163604 1.100019 2.162878 13 H 2.784752 2.162464 1.100491 2.163011 2.792457 14 H 2.783876 2.161893 1.100424 2.163051 2.794708 15 H 2.162863 1.099304 2.161396 2.790532 4.227609 16 H 2.162893 1.099361 2.161427 2.790930 4.226681 17 H 1.096039 2.185611 3.513759 4.745623 6.058645 18 H 1.097062 2.183047 2.829532 4.259229 5.290219 19 H 1.097068 2.183117 2.829592 4.259550 5.289523 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.086620 1.856992 0.000000 9 H 2.142268 2.757962 2.787000 0.000000 10 H 2.133508 2.492820 3.095158 1.749948 0.000000 11 H 2.781086 3.681259 2.961439 3.067025 2.521534 12 H 2.757547 3.836292 2.594998 2.519328 3.073540 13 H 4.177546 5.025235 4.553986 2.530800 3.119119 14 H 4.195748 4.910826 4.774781 3.077990 2.578923 15 H 5.231604 6.166250 5.345645 4.733340 4.427251 16 H 5.217705 6.258391 5.150213 4.397959 4.762492 17 H 7.280659 8.227473 7.420298 6.192054 6.233563 18 H 6.655141 7.463451 7.046124 5.429149 5.184340 19 H 6.644200 7.540386 6.897981 5.137172 5.475565 11 12 13 14 15 11 H 0.000000 12 H 1.757386 0.000000 13 H 3.071769 2.517559 0.000000 14 H 2.520217 3.070834 1.757212 0.000000 15 H 2.572397 3.112842 3.068225 2.515134 0.000000 16 H 3.114793 2.569496 2.515584 3.067840 1.756072 17 H 4.907833 4.905047 3.791766 3.790897 2.505392 18 H 4.452949 4.786826 3.146801 2.605422 2.529609 19 H 4.789292 4.450120 2.606408 3.146002 3.083218 16 17 18 19 16 H 0.000000 17 H 2.505435 0.000000 18 H 3.083208 1.770536 0.000000 19 H 2.529709 1.770560 1.769307 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 -3.150607 -0.222199 0.023288 2 6 0 -1.826395 0.545863 -0.039604 3 6 0 -0.594225 -0.366122 0.019287 4 6 0 0.735076 0.395390 -0.043757 5 6 0 1.968916 -0.521784 0.018373 6 6 0 3.266492 0.213779 -0.002801 7 1 0 4.179286 -0.266324 -0.341561 8 1 0 3.357723 1.187641 0.470498 9 1 0 1.895897 -1.139232 0.935359 10 1 0 1.934758 -1.244002 -0.811018 11 1 0 0.776047 0.990104 -0.966878 12 1 0 0.782970 1.116005 0.785979 13 1 0 -0.628716 -0.962561 0.943490 14 1 0 -0.639504 -1.089037 -0.809131 15 1 0 -1.791903 1.141250 -0.963072 16 1 0 -1.782045 1.267674 0.788416 17 1 0 -4.010098 0.456495 -0.020887 18 1 0 -3.239908 -0.927438 -0.812300 19 1 0 -3.230043 -0.800136 0.952394 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2877558 1.1626200 1.1196941 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 234.2973119676 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= 3.29D-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) = -236.412720574 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5019 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7539, 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 -- -10.18324 -10.18257 -10.17724 -10.17693 -10.17556 Alpha occ. eigenvalues -- -10.17088 -0.80196 -0.76356 -0.70203 -0.62971 Alpha occ. eigenvalues -- -0.57683 -0.57264 -0.47406 -0.44259 -0.43172 Alpha occ. eigenvalues -- -0.41893 -0.38905 -0.38819 -0.37307 -0.34634 Alpha occ. eigenvalues -- -0.33504 -0.32477 -0.31963 -0.31177 -0.19481 Alpha virt. eigenvalues -- 0.09355 0.11180 0.12295 0.13129 0.13401 Alpha virt. eigenvalues -- 0.16207 0.16450 0.17542 0.18519 0.19496 Alpha virt. eigenvalues -- 0.19918 0.20435 0.21188 0.23230 0.24540 Alpha virt. eigenvalues -- 0.26877 0.28720 0.29835 0.49493 0.50343 Alpha virt. eigenvalues -- 0.51418 0.55109 0.55791 0.57541 0.59444 Alpha virt. eigenvalues -- 0.60447 0.62331 0.65085 0.65678 0.68729 Alpha virt. eigenvalues -- 0.72096 0.75688 0.76964 0.82014 0.83530 Alpha virt. eigenvalues -- 0.84789 0.85691 0.88565 0.90145 0.91518 Alpha virt. eigenvalues -- 0.91961 0.93250 0.94058 0.94914 0.95624 Alpha virt. eigenvalues -- 0.96901 0.97734 0.98606 1.04340 1.10307 Alpha virt. eigenvalues -- 1.18379 1.34488 1.39476 1.44188 1.47803 Alpha virt. eigenvalues -- 1.51171 1.57941 1.64458 1.72784 1.76188 Alpha virt. eigenvalues -- 1.85353 1.86900 1.88598 1.91960 1.93790 Alpha virt. eigenvalues -- 1.95353 1.98136 1.99341 2.01986 2.05277 Alpha virt. eigenvalues -- 2.08617 2.15806 2.21206 2.24407 2.30164 Alpha virt. eigenvalues -- 2.32390 2.35915 2.41460 2.42898 2.48489 Alpha virt. eigenvalues -- 2.57755 2.62178 2.63818 2.77806 2.82768 Alpha virt. eigenvalues -- 4.09289 4.14814 4.24680 4.34778 4.44113 Alpha virt. eigenvalues -- 4.55790 Beta occ. eigenvalues -- -10.18349 -10.17725 -10.17655 -10.17553 -10.17087 Beta occ. eigenvalues -- -10.16939 -0.79960 -0.75751 -0.69271 -0.61869 Beta occ. eigenvalues -- -0.57329 -0.56322 -0.47246 -0.43850 -0.42826 Beta occ. eigenvalues -- -0.41552 -0.38525 -0.38336 -0.36904 -0.34371 Beta occ. eigenvalues -- -0.33246 -0.32391 -0.31916 -0.30974 Beta virt. eigenvalues -- -0.03409 0.09384 0.11347 0.12384 0.13219 Beta virt. eigenvalues -- 0.14391 0.16460 0.16632 0.17725 0.18675 Beta virt. eigenvalues -- 0.19585 0.20030 0.20492 0.21585 0.23401 Beta virt. eigenvalues -- 0.24688 0.27037 0.29013 0.30358 0.49661 Beta virt. eigenvalues -- 0.50580 0.51679 0.55443 0.56932 0.59403 Beta virt. eigenvalues -- 0.61174 0.61310 0.63705 0.65974 0.66762 Beta virt. eigenvalues -- 0.68790 0.72385 0.76221 0.77209 0.82115 Beta virt. eigenvalues -- 0.83987 0.84907 0.86123 0.88862 0.90215 Beta virt. eigenvalues -- 0.91743 0.92544 0.93415 0.94221 0.95122 Beta virt. eigenvalues -- 0.96097 0.97067 0.98648 0.98826 1.04680 Beta virt. eigenvalues -- 1.11291 1.19043 1.34627 1.40220 1.44288 Beta virt. eigenvalues -- 1.47857 1.51683 1.58096 1.67319 1.75380 Beta virt. eigenvalues -- 1.77040 1.85786 1.88071 1.89248 1.92313 Beta virt. eigenvalues -- 1.93962 1.96679 1.98452 2.00113 2.03935 Beta virt. eigenvalues -- 2.05799 2.10591 2.17192 2.22309 2.24662 Beta virt. eigenvalues -- 2.30736 2.32794 2.36278 2.41813 2.43167 Beta virt. eigenvalues -- 2.49154 2.57891 2.62268 2.64509 2.78084 Beta virt. eigenvalues -- 2.82966 4.10908 4.16016 4.25112 4.34928 Beta virt. eigenvalues -- 4.44275 4.55883 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18324 -10.18257 -10.17724 -10.17693 -10.17556 1 1 C 1S -0.00003 -0.00001 0.01639 -0.00061 -0.00199 2 2S -0.00004 -0.00001 0.00054 -0.00020 -0.00020 3 2PX -0.00001 0.00000 -0.00006 -0.00004 -0.00010 4 2PY 0.00001 -0.00001 -0.00008 0.00003 0.00002 5 2PZ 0.00000 0.00000 0.00001 -0.00000 -0.00000 6 3S 0.00023 0.00017 0.00467 0.00090 -0.00013 7 3PX 0.00015 0.00004 0.00194 0.00061 -0.00018 8 3PY 0.00005 0.00021 0.00105 -0.00017 -0.00026 9 3PZ -0.00000 -0.00002 -0.00009 0.00001 0.00002 10 4XX 0.00000 0.00000 -0.00048 0.00001 -0.00002 11 4YY -0.00001 0.00002 -0.00039 -0.00007 0.00003 12 4ZZ -0.00001 -0.00001 -0.00024 -0.00004 -0.00007 13 4XY 0.00001 0.00001 -0.00018 0.00002 -0.00002 14 4XZ 0.00000 -0.00000 0.00001 -0.00000 0.00000 15 4YZ -0.00000 -0.00000 0.00001 0.00000 -0.00001 16 2 C 1S -0.00011 -0.00023 0.99078 -0.01940 -0.06228 17 2S -0.00005 -0.00017 0.05001 -0.00103 -0.00345 18 2PX -0.00003 -0.00004 -0.00004 -0.00010 -0.00002 19 2PY -0.00001 -0.00002 -0.00001 -0.00003 0.00012 20 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00001 21 3S 0.00019 0.00091 -0.01996 0.00017 0.00639 22 3PX 0.00033 0.00081 -0.00022 0.00027 0.00198 23 3PY 0.00004 0.00001 0.00120 0.00051 -0.00155 24 3PZ -0.00005 0.00002 -0.00009 -0.00004 0.00011 25 4XX -0.00001 -0.00000 -0.00900 0.00010 0.00029 26 4YY -0.00002 -0.00006 -0.00891 0.00014 0.00028 27 4ZZ -0.00002 -0.00004 -0.00877 0.00012 0.00045 28 4XY -0.00002 -0.00004 0.00005 0.00002 0.00016 29 4XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00001 30 4YZ 0.00000 0.00000 0.00001 -0.00000 0.00001 31 3 C 1S -0.00014 -0.00000 0.06335 0.07626 0.98811 32 2S -0.00015 0.00001 0.00283 0.00349 0.05006 33 2PX -0.00003 -0.00009 0.00010 -0.00010 0.00001 34 2PY 0.00003 0.00005 -0.00015 -0.00013 0.00001 35 2PZ -0.00002 0.00000 0.00001 0.00001 -0.00000 36 3S 0.00084 -0.00087 0.00450 0.00405 -0.02139 37 3PX 0.00054 -0.00004 -0.00205 0.00230 -0.00036 38 3PY -0.00008 -0.00076 0.00174 0.00142 -0.00149 39 3PZ 0.00012 0.00002 -0.00010 -0.00011 0.00009 40 4XX -0.00002 -0.00007 -0.00084 -0.00097 -0.00893 41 4YY -0.00004 -0.00002 -0.00084 -0.00092 -0.00883 42 4ZZ -0.00005 -0.00003 -0.00069 -0.00080 -0.00873 43 4XY 0.00003 -0.00001 0.00014 -0.00014 -0.00001 44 4XZ -0.00000 -0.00000 -0.00001 0.00001 -0.00000 45 4YZ -0.00000 -0.00000 0.00001 0.00001 0.00001 46 4 C 1S 0.00309 0.01749 0.01449 0.98976 -0.07759 47 2S 0.00000 0.00054 0.00069 0.05007 -0.00429 48 2PX -0.00012 -0.00006 0.00009 0.00003 0.00009 49 2PY 0.00001 0.00014 -0.00005 -0.00002 0.00014 50 2PZ 0.00001 -0.00002 0.00000 0.00002 -0.00002 51 3S 0.00089 0.00529 -0.00067 -0.02023 0.00736 52 3PX 0.00122 0.00177 -0.00020 0.00016 -0.00223 53 3PY -0.00019 -0.00184 0.00069 0.00128 -0.00166 54 3PZ -0.00004 0.00018 -0.00007 -0.00013 0.00020 55 4XX -0.00007 -0.00041 -0.00021 -0.00901 0.00042 56 4YY -0.00008 -0.00042 -0.00017 -0.00891 0.00045 57 4ZZ -0.00008 -0.00027 -0.00017 -0.00878 0.00057 58 4XY -0.00002 0.00015 -0.00001 -0.00003 -0.00014 59 4XZ 0.00000 -0.00001 -0.00000 0.00000 0.00001 60 4YZ -0.00001 0.00001 -0.00000 0.00001 0.00001 61 5 C 1S 0.20984 0.97048 -0.00008 -0.01796 0.00140 62 2S 0.01045 0.04896 -0.00017 -0.00121 0.00007 63 2PX -0.00022 0.00011 0.00006 0.00005 0.00009 64 2PY -0.00018 0.00005 0.00001 -0.00010 0.00005 65 2PZ 0.00002 0.00002 -0.00000 0.00000 0.00001 66 3S -0.00164 -0.02039 0.00091 0.00545 -0.00108 67 3PX 0.00177 -0.00001 -0.00096 -0.00200 0.00011 68 3PY 0.00060 -0.00142 0.00000 0.00141 -0.00085 69 3PZ -0.00002 -0.00006 0.00004 -0.00008 -0.00008 70 4XX -0.00218 -0.00868 -0.00002 -0.00014 -0.00005 71 4YY -0.00206 -0.00866 -0.00007 -0.00012 -0.00001 72 4ZZ -0.00191 -0.00858 -0.00005 0.00004 -0.00004 73 4XY -0.00008 0.00009 -0.00004 0.00017 -0.00000 74 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00000 75 4YZ 0.00000 0.00002 -0.00000 0.00001 -0.00000 76 6 C 1S 0.97006 -0.20996 0.00006 0.00066 0.00003 77 2S 0.04941 -0.01092 -0.00003 -0.00006 -0.00012 78 2PX -0.00001 0.00012 -0.00001 0.00009 0.00002 79 2PY -0.00000 0.00008 0.00001 0.00002 -0.00003 80 2PZ 0.00007 -0.00003 0.00001 -0.00001 -0.00001 81 3S -0.01098 0.00733 0.00036 -0.00022 0.00080 82 3PX 0.00043 -0.00221 -0.00009 0.00008 -0.00073 83 3PY 0.00017 -0.00088 -0.00028 -0.00005 0.00018 84 3PZ -0.00023 0.00019 -0.00006 0.00004 0.00012 85 4XX -0.00992 0.00181 0.00000 -0.00000 0.00002 86 4YY -0.00982 0.00191 0.00000 0.00003 -0.00005 87 4ZZ -0.00954 0.00195 -0.00002 -0.00009 -0.00005 88 4XY -0.00011 -0.00015 0.00001 -0.00003 0.00002 89 4XZ 0.00006 -0.00003 -0.00000 0.00000 0.00001 90 4YZ -0.00013 0.00008 -0.00000 -0.00001 0.00001 91 7 H 1S -0.00032 -0.00005 -0.00003 -0.00002 0.00002 92 2S 0.00198 -0.00037 -0.00005 0.00012 0.00027 93 8 H 1S -0.00027 -0.00011 0.00000 0.00001 -0.00009 94 2S 0.00212 -0.00063 0.00013 -0.00004 -0.00010 95 9 H 1S -0.00012 0.00014 -0.00008 -0.00018 0.00003 96 2S 0.00103 0.00275 -0.00008 -0.00008 -0.00028 97 10 H 1S -0.00005 0.00008 -0.00006 -0.00018 0.00001 98 2S 0.00080 0.00275 -0.00006 -0.00007 -0.00038 99 11 H 1S -0.00014 -0.00014 -0.00001 0.00008 -0.00018 100 2S 0.00014 0.00012 -0.00028 0.00289 -0.00013 101 12 H 1S -0.00004 -0.00017 -0.00000 0.00008 -0.00018 102 2S -0.00007 0.00014 -0.00028 0.00291 -0.00019 103 13 H 1S -0.00004 0.00001 -0.00017 -0.00017 0.00012 104 2S -0.00023 -0.00030 0.00024 0.00029 0.00295 105 14 H 1S -0.00003 0.00001 -0.00017 -0.00016 0.00012 106 2S -0.00008 -0.00031 0.00025 0.00029 0.00293 107 15 H 1S -0.00002 -0.00007 0.00007 -0.00001 -0.00019 108 2S -0.00005 -0.00005 0.00289 -0.00036 -0.00013 109 16 H 1S -0.00003 -0.00007 0.00007 -0.00001 -0.00019 110 2S 0.00001 -0.00008 0.00290 -0.00036 -0.00014 111 17 H 1S -0.00001 -0.00002 -0.00015 0.00000 -0.00002 112 2S 0.00003 -0.00002 -0.00012 0.00020 0.00024 113 18 H 1S -0.00001 0.00000 -0.00019 -0.00007 0.00002 114 2S 0.00001 0.00007 0.00003 -0.00010 -0.00028 115 19 H 1S -0.00002 0.00000 -0.00019 -0.00007 0.00002 116 2S 0.00002 0.00007 0.00003 -0.00010 -0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -10.17088 -0.80196 -0.76356 -0.70203 -0.62971 1 1 C 1S 0.99280 -0.04922 -0.09459 -0.11472 0.10045 2 2S 0.04997 0.09249 0.17950 0.22042 -0.19655 3 2PX 0.00002 0.02943 0.03851 0.00145 0.06757 4 2PY -0.00005 0.01151 0.01843 0.00941 0.02657 5 2PZ 0.00000 -0.00099 -0.00154 -0.00068 -0.00229 6 3S -0.01732 0.07287 0.14805 0.20229 -0.19982 7 3PX -0.00106 0.00477 0.00518 -0.00384 0.02406 8 3PY -0.00027 0.00205 0.00250 -0.00015 0.01032 9 3PZ 0.00003 -0.00019 -0.00020 0.00003 -0.00091 10 4XX -0.00918 0.00278 0.00297 -0.00118 0.00617 11 4YY -0.00910 -0.00018 -0.00012 0.00034 -0.00075 12 4ZZ -0.00908 -0.00107 -0.00125 0.00023 -0.00304 13 4XY -0.00008 0.00214 0.00239 -0.00067 0.00575 14 4XZ 0.00001 -0.00018 -0.00020 0.00006 -0.00048 15 4YZ 0.00000 -0.00009 -0.00011 -0.00001 -0.00022 16 2 C 1S -0.01672 -0.08588 -0.11124 -0.03750 -0.06431 17 2S -0.00106 0.16236 0.21193 0.07252 0.12692 18 2PX 0.00016 0.02237 -0.01796 -0.10151 0.09848 19 2PY 0.00011 -0.02541 -0.02621 -0.00143 0.01031 20 2PZ -0.00001 0.00173 0.00200 0.00068 -0.00127 21 3S 0.00458 0.12372 0.17356 0.06406 0.12515 22 3PX -0.00204 0.00498 -0.00449 -0.02574 0.02862 23 3PY -0.00108 -0.00270 -0.00190 0.00306 0.00701 24 3PZ 0.00009 0.00027 0.00004 0.00003 -0.00059 25 4XX -0.00017 0.00230 0.00067 -0.00050 -0.00671 26 4YY -0.00007 -0.00013 -0.00057 -0.00087 0.00049 27 4ZZ 0.00005 -0.00188 -0.00161 -0.00004 0.00178 28 4XY -0.00012 -0.00226 0.00173 0.00914 -0.00883 29 4XZ 0.00001 0.00014 -0.00015 -0.00065 0.00070 30 4YZ 0.00001 -0.00014 -0.00010 0.00002 0.00016 31 3 C 1S 0.00092 -0.10956 -0.05200 0.08948 -0.06860 32 2S -0.00006 0.20679 0.09854 -0.17280 0.13479 33 2PX 0.00014 0.01249 -0.06654 -0.06245 -0.09035 34 2PY 0.00006 0.02902 0.01614 -0.00850 -0.00295 35 2PZ -0.00001 -0.00205 -0.00092 0.00105 0.00079 36 3S -0.00031 0.15883 0.08162 -0.15431 0.13733 37 3PX -0.00089 0.00147 -0.01521 -0.01797 -0.02269 38 3PY -0.00073 0.00340 0.00084 0.00368 -0.00430 39 3PZ 0.00005 -0.00046 0.00037 -0.00046 0.00033 40 4XX -0.00006 0.00337 -0.00036 0.00287 -0.00692 41 4YY -0.00005 -0.00060 0.00031 0.00080 0.00087 42 4ZZ -0.00006 -0.00238 -0.00077 -0.00005 0.00163 43 4XY -0.00004 0.00069 -0.00595 -0.00550 -0.00747 44 4XZ 0.00000 -0.00008 0.00041 0.00038 0.00059 45 4YZ -0.00000 -0.00015 -0.00006 -0.00003 0.00011 46 4 C 1S 0.00014 -0.11313 0.04482 0.08234 0.08448 47 2S -0.00018 0.21335 -0.08483 -0.16007 -0.16674 48 2PX 0.00004 -0.00684 -0.06850 0.07187 -0.06882 49 2PY -0.00001 -0.03138 0.01531 0.00583 -0.00803 50 2PZ -0.00000 0.00286 -0.00128 -0.00051 0.00151 51 3S 0.00133 0.16619 -0.07263 -0.13844 -0.16648 52 3PX -0.00086 -0.00060 -0.01765 0.01974 -0.01523 53 3PY -0.00014 -0.00334 0.00137 -0.00323 -0.00715 54 3PZ 0.00003 0.00049 -0.00019 0.00028 0.00095 55 4XX 0.00000 0.00349 0.00027 0.00270 0.00821 56 4YY -0.00006 -0.00060 -0.00037 0.00081 -0.00057 57 4ZZ -0.00006 -0.00253 0.00071 -0.00019 -0.00213 58 4XY 0.00004 0.00015 0.00631 -0.00638 0.00520 59 4XZ -0.00000 -0.00004 -0.00052 0.00054 -0.00038 60 4YZ -0.00000 -0.00009 0.00001 -0.00007 -0.00018 61 5 C 1S 0.00001 -0.09575 0.10964 -0.05187 0.03861 62 2S 0.00001 0.18225 -0.21102 0.10228 -0.07451 63 2PX 0.00001 -0.02001 -0.02175 0.09900 0.11782 64 2PY 0.00000 0.02685 -0.02363 0.00035 0.00132 65 2PZ 0.00000 -0.00082 0.00026 0.00132 0.00167 66 3S -0.00007 0.13595 -0.16535 0.08334 -0.08355 67 3PX -0.00009 -0.00756 -0.00160 0.02180 0.03170 68 3PY 0.00004 0.00052 0.00272 -0.00738 0.00007 69 3PZ -0.00004 0.00107 -0.00143 0.00086 -0.00024 70 4XX -0.00001 0.00201 0.00005 -0.00152 0.00478 71 4YY 0.00001 -0.00023 0.00074 -0.00124 -0.00127 72 4ZZ -0.00000 -0.00214 0.00160 -0.00008 -0.00105 73 4XY -0.00001 -0.00233 -0.00160 0.00825 0.00975 74 4XZ 0.00000 0.00007 0.00015 -0.00045 -0.00034 75 4YZ -0.00000 0.00000 -0.00017 0.00036 0.00025 76 6 C 1S 0.00001 -0.05435 0.08789 -0.10634 -0.10755 77 2S -0.00003 0.10475 -0.17082 0.20907 0.21474 78 2PX 0.00002 -0.03810 0.04571 -0.01503 0.05668 79 2PY -0.00001 -0.01607 0.02374 -0.01992 0.01042 80 2PZ -0.00000 0.00206 -0.00342 0.00425 0.00476 81 3S 0.00015 0.08415 -0.14394 0.19378 0.22183 82 3PX -0.00018 -0.00591 0.00659 -0.00064 0.01831 83 3PY 0.00004 -0.00319 0.00381 -0.00245 0.00397 84 3PZ 0.00003 0.00014 -0.00083 0.00213 0.00284 85 4XX 0.00000 0.00325 -0.00327 0.00012 -0.00427 86 4YY -0.00000 -0.00053 0.00061 -0.00012 0.00086 87 4ZZ -0.00002 -0.00269 0.00387 -0.00382 -0.00250 88 4XY 0.00001 0.00272 -0.00302 0.00082 -0.00402 89 4XZ 0.00000 -0.00034 0.00067 -0.00114 -0.00171 90 4YZ 0.00000 0.00057 -0.00120 0.00217 0.00365 91 7 H 1S 0.00001 0.02399 -0.04478 0.06946 0.09689 92 2S 0.00008 0.00240 -0.00697 0.01735 0.03408 93 8 H 1S -0.00002 0.02699 -0.04657 0.06467 0.08619 94 2S -0.00001 0.00475 -0.00838 0.01382 0.02706 95 9 H 1S -0.00000 0.05199 -0.06211 0.03173 -0.03098 96 2S 0.00006 0.00824 -0.01016 0.00511 -0.00954 97 10 H 1S -0.00001 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3PX 0.19011 -0.40480 0.77378 -0.49807 0.46851 83 3PY 0.08706 0.30859 0.30333 -0.31256 0.19914 84 3PZ -0.04203 0.13531 -0.06530 0.00815 0.01682 85 4XX 0.12996 -0.13615 -0.24295 0.24040 -0.33098 86 4YY -0.18779 0.14261 -0.01459 -0.06556 0.22124 87 4ZZ 0.08841 -0.06621 0.37152 -0.25552 0.16586 88 4XY -0.29511 0.11691 -0.59991 0.38910 -0.01062 89 4XZ -0.05610 0.07574 -0.02625 -0.00241 0.02829 90 4YZ -0.03810 0.09009 -0.02055 -0.00860 0.00441 91 7 H 1S -0.14537 0.13879 -0.10707 0.02442 0.12099 92 2S 0.05935 0.10031 -0.02525 0.02709 -0.11579 93 8 H 1S 0.13241 -0.21838 0.09599 -0.00753 -0.04808 94 2S -0.03047 -0.08128 -0.00268 0.04412 -0.02771 95 9 H 1S 0.08732 -0.01030 0.08398 -0.01390 0.00848 96 2S -0.06148 0.06108 -0.06253 0.00905 0.04676 97 10 H 1S 0.15356 -0.09764 0.13316 -0.01981 -0.02210 98 2S -0.06262 0.00395 -0.04157 0.00715 0.06601 99 11 H 1S -0.03430 0.14144 0.01676 -0.03193 0.01104 100 2S -0.00812 -0.00909 -0.04494 0.06640 0.03420 101 12 H 1S -0.04188 0.15035 0.01967 -0.02777 0.00276 102 2S 0.02824 -0.08003 -0.00529 0.05175 0.03371 103 13 H 1S -0.10506 -0.11269 -0.04559 -0.03111 -0.00215 104 2S 0.01071 0.05642 0.02514 0.06376 -0.02619 105 14 H 1S -0.12014 -0.10390 -0.05711 -0.02643 -0.00327 106 2S 0.03142 0.02779 0.04423 0.06215 -0.03892 107 15 H 1S 0.16820 -0.02961 -0.06608 -0.01261 0.00101 108 2S -0.07991 0.00465 0.03530 0.00657 -0.04243 109 16 H 1S 0.17124 -0.03179 -0.06638 -0.01271 0.00115 110 2S -0.08519 0.00781 0.03209 0.01084 -0.04786 111 17 H 1S -0.08331 0.01481 0.07023 0.05673 -0.03405 112 2S 0.12124 -0.03904 -0.01060 0.02214 0.12491 113 18 H 1S 0.00067 0.04946 0.03114 0.00767 -0.01815 114 2S 0.01505 0.02075 -0.03652 -0.01655 -0.01627 115 19 H 1S -0.00197 0.05017 0.02959 0.00816 -0.01797 116 2S 0.01888 0.01853 -0.03319 -0.01776 -0.01636 111 112 113 114 115 V V V V V Eigenvalues -- 4.09289 4.14814 4.24680 4.34778 4.44113 1 1 C 1S -0.08735 -0.25686 -0.29423 0.23980 0.15078 2 2S 0.55398 1.53672 1.63858 -1.31598 -0.89217 3 2PX 0.01786 0.02295 -0.03106 0.06612 0.05409 4 2PY 0.00917 0.01709 0.00117 0.02375 0.03925 5 2PZ -0.00120 -0.00105 -0.00014 -0.00221 -0.00307 6 3S 0.22564 0.99035 1.52821 -1.60318 -1.21805 7 3PX -0.07839 -0.08799 0.03616 -0.11210 -0.14153 8 3PY -0.03196 -0.04159 -0.06216 0.01195 -0.10292 9 3PZ 0.00237 0.00387 0.00375 -0.00088 0.00881 10 4XX -0.31238 -0.92633 -1.09944 0.98462 0.70524 11 4YY -0.33570 -0.97229 -1.10530 0.91761 0.61180 12 4ZZ -0.34536 -1.00021 -1.11961 0.89055 0.54257 13 4XY 0.03529 0.07143 0.00391 0.08757 0.09668 14 4XZ -0.00334 -0.00522 -0.00075 -0.00720 -0.00784 15 4YZ -0.00116 -0.00257 -0.00142 -0.00293 -0.00625 16 2 C 1S -0.11507 -0.24882 -0.11665 -0.17798 -0.30388 17 2S 0.67300 1.36990 0.55415 0.93635 1.63774 18 2PX 0.01983 -0.01471 -0.08970 0.07101 0.00488 19 2PY -0.01568 -0.02830 -0.00547 0.01148 0.06635 20 2PZ 0.00044 0.00255 0.00049 -0.00165 -0.00447 21 3S 0.38778 0.95718 0.65761 1.04331 2.20851 22 3PX -0.08337 0.06247 0.26555 -0.16783 -0.00344 23 3PY -0.01145 0.02963 0.03712 0.03170 -0.08467 24 3PZ 0.01206 -0.01056 0.00251 0.00344 0.00269 25 4XX -0.38645 -0.82481 -0.36559 -0.70045 -1.28626 26 4YY -0.40827 -0.88271 -0.42030 -0.64368 -1.18243 27 4ZZ -0.45708 -0.97028 -0.44121 -0.66694 -1.10981 28 4XY -0.02255 0.00212 0.14738 -0.16389 0.00302 29 4XZ 0.00263 -0.00213 -0.01042 0.01241 0.00069 30 4YZ -0.00526 -0.00637 -0.00331 -0.00136 0.00625 31 3 C 1S -0.13046 -0.19500 0.14869 -0.29722 0.13352 32 2S 0.80285 1.11984 -0.76858 1.53801 -0.69925 33 2PX 0.01162 -0.03332 -0.09218 -0.04582 -0.04827 34 2PY 0.01406 0.02660 -0.00521 -0.01548 0.02920 35 2PZ 0.00307 -0.00457 0.00295 0.00259 -0.00264 36 3S 0.32101 0.62394 -0.72578 1.75981 -0.99147 37 3PX -0.01142 0.16142 0.31282 0.11984 0.19249 38 3PY -0.00677 -0.05737 0.03720 -0.11312 -0.04155 39 3PZ -0.02559 0.02327 -0.01996 -0.00122 0.00718 40 4XX -0.45162 -0.66996 0.50438 -1.14851 0.53662 41 4YY -0.47984 -0.69264 0.54079 -1.09212 0.52818 42 4ZZ -0.51793 -0.76779 0.56675 -1.10913 0.48680 43 4XY 0.01499 -0.03676 -0.13557 -0.09777 -0.14292 44 4XZ -0.00102 0.00210 0.00986 0.00712 0.01015 45 4YZ -0.00311 -0.00596 0.00283 -0.00071 -0.00274 46 4 C 1S -0.13465 -0.13999 0.29761 0.13411 0.19568 47 2S 0.83581 0.80282 -1.57276 -0.72383 -1.03143 48 2PX 0.02332 -0.06425 -0.00423 -0.08253 0.03926 49 2PY -0.03049 -0.00144 0.00692 -0.01294 -0.03664 50 2PZ 0.00027 0.00232 -0.00197 0.00076 0.00281 51 3S 0.23008 0.53139 -1.44799 -0.79487 -1.39982 52 3PX -0.13195 0.22811 0.05086 0.23460 -0.18537 53 3PY 0.07561 -0.01754 -0.07877 -0.05214 0.02647 54 3PZ 0.00370 -0.01310 0.01844 0.00884 -0.00312 55 4XX -0.45759 -0.48931 1.06199 0.55941 0.79713 56 4YY -0.48508 -0.51616 1.07002 0.49315 0.76504 57 4ZZ -0.53975 -0.54681 1.13856 0.50215 0.71486 58 4XY -0.02252 0.07626 0.00570 0.17124 -0.11742 59 4XZ -0.00046 -0.00537 0.00018 -0.01282 0.00844 60 4YZ 0.00139 -0.00611 0.00714 0.00064 -0.00470 61 5 C 1S -0.22300 0.02588 0.16368 0.24946 -0.28232 62 2S 1.20874 -0.05170 -0.94270 -1.30538 1.54415 63 2PX 0.06516 -0.10441 0.08807 0.03143 -0.00704 64 2PY 0.05904 -0.02674 0.01675 0.02950 -0.07245 65 2PZ -0.00601 0.00122 0.00052 -0.00095 0.00449 66 3S 0.90062 -0.23743 -0.67229 -1.47184 2.02614 67 3PX -0.06312 0.22378 -0.11802 0.01236 -0.06387 68 3PY -0.01602 0.03386 0.00165 0.04717 0.08510 69 3PZ 0.00891 0.00958 -0.02011 -0.01442 -0.00566 70 4XX -0.66673 0.00640 0.65411 0.98035 -1.22086 71 4YY -0.76565 0.07225 0.59972 0.92470 -1.11135 72 4ZZ -0.87470 0.09341 0.62936 0.93040 -1.02933 73 4XY 0.06024 -0.13412 0.16400 0.07015 0.02711 74 4XZ -0.00475 0.00992 -0.01092 -0.00282 -0.00460 75 4YZ 0.00090 -0.00502 0.00804 0.00502 0.00320 76 6 C 1S -0.35432 0.23778 -0.14094 -0.08213 0.08711 77 2S 2.31443 -1.49773 0.88116 0.54147 -0.60110 78 2PX -0.00318 -0.04425 0.07671 0.06633 -0.06160 79 2PY -0.00254 -0.01713 0.03548 0.03549 -0.04145 80 2PZ -0.00619 0.00618 -0.00723 -0.00451 0.00173 81 3S 1.06816 -0.97638 0.77966 0.61594 -0.73318 82 3PX 0.10324 0.05662 -0.09683 -0.09053 0.11287 83 3PY 0.04227 -0.01106 0.01429 -0.02507 0.08148 84 3PZ 0.01867 -0.03149 0.03879 0.02238 -0.00427 85 4XX -1.38488 0.96354 -0.64319 -0.43633 0.48303 86 4YY -1.39763 0.93006 -0.56287 -0.34755 0.39098 87 4ZZ -1.37779 0.92679 -0.54934 -0.31613 0.32199 88 4XY 0.03456 0.02789 -0.08969 -0.09607 0.09265 89 4XZ 0.01030 -0.00643 0.00319 0.00060 0.00086 90 4YZ -0.02586 0.00868 0.00346 0.00729 -0.00783 91 7 H 1S 0.15483 -0.08837 0.03889 0.01393 -0.01473 92 2S -0.33786 0.19667 -0.10746 -0.08014 0.11013 93 8 H 1S 0.14792 -0.07560 0.03006 0.01012 -0.01326 94 2S -0.33101 0.24111 -0.18532 -0.11234 0.08299 95 9 H 1S 0.08579 -0.00777 -0.03187 -0.03015 0.01137 96 2S -0.27620 0.08678 0.13300 0.31308 -0.31321 97 10 H 1S 0.07072 0.00663 -0.04765 -0.04224 0.01891 98 2S -0.23075 0.06529 0.14416 0.32317 -0.32974 99 11 H 1S 0.07864 0.02978 -0.06111 -0.01368 -0.01765 100 2S -0.15733 -0.10936 0.35085 0.17144 0.26242 101 12 H 1S 0.05341 0.04719 -0.07333 -0.02113 -0.01135 102 2S -0.11619 -0.13122 0.36363 0.18119 0.25129 103 13 H 1S 0.05069 0.07179 -0.03238 0.04108 -0.00942 104 2S -0.08072 -0.21563 0.19752 -0.40234 0.16811 105 14 H 1S 0.04852 0.07352 -0.03427 0.03892 -0.00795 106 2S -0.11058 -0.19438 0.18348 -0.40734 0.17060 107 15 H 1S 0.04446 0.07938 0.02265 0.02850 0.01954 108 2S -0.09707 -0.26185 -0.16716 -0.21884 -0.36525 109 16 H 1S 0.04655 0.07796 0.02360 0.02889 0.01929 110 2S -0.11212 -0.25093 -0.17601 -0.22492 -0.36085 111 17 H 1S 0.03792 0.08729 0.06625 -0.02695 -0.01256 112 2S -0.09503 -0.25685 -0.25908 0.22818 0.18694 113 18 H 1S 0.03422 0.07897 0.06385 -0.03007 -0.00100 114 2S -0.08063 -0.24652 -0.33934 0.30689 0.14194 115 19 H 1S 0.03487 0.07864 0.06390 -0.03018 -0.00093 116 2S -0.08296 -0.24521 -0.33971 0.30727 0.14151 116 V Eigenvalues -- 4.55790 1 1 C 1S -0.09304 2 2S 0.52513 3 2PX -0.03148 4 2PY -0.02761 5 2PZ 0.00222 6 3S 0.90925 7 3PX 0.17166 8 3PY 0.07582 9 3PZ -0.00574 10 4XX -0.43871 11 4YY -0.38942 12 4ZZ -0.31260 13 4XY -0.06064 14 4XZ 0.00538 15 4YZ 0.00691 16 2 C 1S 0.22434 17 2S -1.17979 18 2PX 0.00558 19 2PY -0.07466 20 2PZ 0.00564 21 3S -2.07193 22 3PX -0.14224 23 3PY 0.24245 24 3PZ -0.02037 25 4XX 0.98469 26 4YY 0.89957 27 4ZZ 0.78295 28 4XY -0.05093 29 4XZ 0.00205 30 4YZ -0.00924 31 3 C 1S -0.28460 32 2S 1.48322 33 2PX -0.00832 34 2PY -0.09761 35 2PZ 0.00636 36 3S 2.73833 37 3PX 0.08745 38 3PY 0.34645 39 3PZ -0.01798 40 4XX -1.25031 41 4YY -1.12991 42 4ZZ -0.99460 43 4XY -0.00067 44 4XZ 0.00230 45 4YZ 0.01155 46 4 C 1S 0.28411 47 2S -1.47323 48 2PX -0.01217 49 2PY -0.09304 50 2PZ 0.00788 51 3S -2.71972 52 3PX 0.10581 53 3PY 0.33030 54 3PZ -0.03650 55 4XX 1.24071 56 4YY 1.12478 57 4ZZ 0.99261 58 4XY 0.00567 59 4XZ -0.00250 60 4YZ -0.01161 61 5 C 1S -0.20718 62 2S 1.09776 63 2PX -0.00030 64 2PY -0.07431 65 2PZ 0.00238 66 3S 1.88478 67 3PX -0.18486 68 3PY 0.22620 69 3PZ 0.00371 70 4XX -0.92198 71 4YY -0.83358 72 4ZZ -0.72331 73 4XY 0.04951 74 4XZ -0.00492 75 4YZ 0.00714 76 6 C 1S 0.06242 77 2S -0.40671 78 2PX -0.04270 79 2PY -0.02524 80 2PZ 0.00207 81 3S -0.62379 82 3PX 0.16465 83 3PY 0.02550 84 3PZ -0.01984 85 4XX 0.33861 86 4YY 0.28469 87 4ZZ 0.22003 88 4XY 0.06084 89 4XZ -0.00038 90 4YZ -0.00958 91 7 H 1S -0.01570 92 2S 0.05354 93 8 H 1S 0.00238 94 2S 0.07789 95 9 H 1S -0.01723 96 2S -0.19378 97 10 H 1S -0.00945 98 2S -0.19267 99 11 H 1S 0.01240 100 2S 0.28494 101 12 H 1S 0.01889 102 2S 0.28363 103 13 H 1S -0.01608 104 2S -0.28247 105 14 H 1S -0.01462 106 2S -0.27767 107 15 H 1S 0.01397 108 2S 0.21570 109 16 H 1S 0.01397 110 2S 0.21956 111 17 H 1S 0.00953 112 2S -0.12186 113 18 H 1S -0.01449 114 2S -0.07924 115 19 H 1S -0.01443 116 2S -0.07980 Beta Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18349 -10.17725 -10.17655 -10.17553 -10.17087 1 1 C 1S -0.00002 0.01637 -0.00055 -0.00196 0.99280 2 2S -0.00001 0.00054 -0.00021 -0.00020 0.04997 3 2PX 0.00000 -0.00006 -0.00004 -0.00010 0.00002 4 2PY -0.00001 -0.00008 0.00003 0.00002 -0.00005 5 2PZ 0.00000 0.00001 -0.00000 -0.00000 0.00000 6 3S 0.00022 0.00467 0.00093 -0.00015 -0.01732 7 3PX 0.00007 0.00193 0.00062 -0.00020 -0.00106 8 3PY 0.00022 0.00105 -0.00017 -0.00026 -0.00027 9 3PZ -0.00002 -0.00009 0.00001 0.00002 0.00003 10 4XX 0.00000 -0.00048 0.00001 -0.00002 -0.00918 11 4YY 0.00002 -0.00039 -0.00007 0.00003 -0.00910 12 4ZZ -0.00001 -0.00024 -0.00005 -0.00007 -0.00908 13 4XY 0.00001 -0.00018 0.00002 -0.00002 -0.00008 14 4XZ -0.00000 0.00001 -0.00000 0.00000 0.00001 15 4YZ -0.00000 0.00001 0.00000 -0.00001 0.00000 16 2 C 1S -0.00022 0.99096 -0.01296 -0.06108 -0.01670 17 2S -0.00017 0.05002 -0.00071 -0.00339 -0.00106 18 2PX -0.00005 -0.00004 -0.00010 -0.00002 0.00016 19 2PY -0.00002 -0.00001 -0.00002 0.00012 0.00011 20 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 21 3S 0.00093 -0.01996 0.00018 0.00637 0.00458 22 3PX 0.00086 -0.00023 0.00032 0.00198 -0.00204 23 3PY 0.00001 0.00119 0.00048 -0.00156 -0.00108 24 3PZ 0.00000 -0.00009 -0.00004 0.00011 0.00009 25 4XX -0.00001 -0.00900 0.00003 0.00028 -0.00017 26 4YY -0.00006 -0.00891 0.00007 0.00027 -0.00007 27 4ZZ -0.00004 -0.00878 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0.23037 99 11 H 1S 0.17221 0.25903 -0.10540 0.14799 0.06073 100 2S -0.37929 -0.61226 -0.07388 0.00121 0.15284 101 12 H 1S 0.11425 0.24924 -0.32160 -0.15895 0.32429 102 2S -0.26063 -0.56472 0.58546 -0.04328 0.38847 103 13 H 1S 0.25670 -0.32621 -0.12722 0.35326 -0.00306 104 2S -0.86703 0.46288 0.09669 -0.06631 0.17224 105 14 H 1S 0.47264 -0.17876 0.00502 -0.19973 0.35275 106 2S -1.10818 0.31016 -0.23819 0.03697 0.23994 107 15 H 1S -0.13871 -0.28194 0.09489 0.12880 -0.03131 108 2S -0.05044 0.30201 -0.45686 0.00988 0.12695 109 16 H 1S 0.14261 -0.12223 0.26753 -0.36216 0.24523 110 2S -0.29349 0.20774 -0.75648 -0.05339 0.26849 111 17 H 1S -0.34103 0.28607 -0.06869 -0.13284 0.03624 112 2S 0.16111 -1.11063 -0.21850 -0.29571 0.14655 113 18 H 1S -0.02866 0.46148 -0.01171 -0.08419 0.23836 114 2S 0.05719 -0.95824 -0.11666 -0.06567 0.30842 115 19 H 1S -0.18503 0.37454 -0.02287 0.21916 0.06799 116 2S 0.07425 -0.96989 -0.25096 0.02843 0.20120 76 77 78 79 80 V V V V V Eigenvalues -- 1.19043 1.34627 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-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 0.17424 97 10 H 1S -0.00813 0.21459 98 2S -0.02626 0.11482 0.16214 99 11 H 1S 0.00042 -0.00001 -0.00066 0.21439 100 2S 0.00529 -0.00071 -0.00439 0.11435 0.16437 101 12 H 1S -0.00065 0.00000 0.00042 -0.00049 -0.00775 102 2S -0.00404 0.00041 0.00492 -0.00776 -0.02405 103 13 H 1S 0.00045 -0.00000 -0.00002 0.00000 0.00042 104 2S 0.00482 -0.00002 -0.00046 0.00042 0.00501 105 14 H 1S -0.00002 -0.00000 0.00039 -0.00001 -0.00066 106 2S -0.00044 0.00038 0.00413 -0.00067 -0.00399 107 15 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00038 108 2S 0.00001 0.00000 0.00001 0.00040 0.00417 109 16 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 110 2S 0.00001 -0.00000 0.00001 -0.00002 -0.00040 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 0.00001 101 102 103 104 105 101 12 H 1S 0.21494 102 2S 0.11625 0.16693 103 13 H 1S -0.00001 -0.00067 0.21493 104 2S -0.00067 -0.00405 0.11696 0.16940 105 14 H 1S 0.00000 0.00042 -0.00049 -0.00793 0.21492 106 2S 0.00042 0.00504 -0.00794 -0.02461 0.11692 107 15 H 1S -0.00000 -0.00002 0.00000 0.00043 -0.00001 108 2S -0.00002 -0.00041 0.00043 0.00511 -0.00070 109 16 H 1S -0.00000 0.00040 -0.00001 -0.00068 0.00000 110 2S 0.00040 0.00429 -0.00069 -0.00410 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 -0.00036 0.00039 115 19 H 1S 0.00000 0.00000 -0.00000 0.00037 -0.00000 116 2S 0.00000 0.00000 0.00039 0.00411 -0.00002 106 107 108 109 110 106 2S 0.16903 107 15 H 1S -0.00068 0.21496 108 2S -0.00411 0.11612 0.16469 109 16 H 1S 0.00043 -0.00049 -0.00780 0.21498 110 2S 0.00512 -0.00782 -0.02403 0.11628 0.16507 111 17 H 1S -0.00000 -0.00001 -0.00046 -0.00001 -0.00046 112 2S -0.00004 -0.00043 -0.00181 -0.00043 -0.00182 113 18 H 1S 0.00037 -0.00001 -0.00058 0.00000 0.00037 114 2S 0.00412 -0.00060 -0.00332 0.00042 0.00447 115 19 H 1S -0.00002 0.00000 0.00037 -0.00001 -0.00058 116 2S -0.00036 0.00042 0.00447 -0.00060 -0.00332 111 112 113 114 115 111 17 H 1S 0.21203 112 2S 0.11003 0.14607 113 18 H 1S -0.00042 -0.00643 0.21180 114 2S -0.00649 -0.01799 0.10999 0.14774 115 19 H 1S -0.00042 -0.00643 -0.00043 -0.00665 0.21180 116 2S -0.00649 -0.01799 -0.00666 -0.01917 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 0.67720 0.33862 0.33858 0.00003 3 2PX 0.69973 0.34993 0.34981 0.00012 4 2PY 0.70679 0.35341 0.35338 0.00003 5 2PZ 0.71313 0.35657 0.35656 0.00001 6 3S 0.63484 0.31742 0.31742 0.00000 7 3PX 0.30392 0.15198 0.15195 0.00003 8 3PY 0.33255 0.16628 0.16627 0.00002 9 3PZ 0.35377 0.17689 0.17688 0.00001 10 4XX 0.00036 0.00018 0.00018 -0.00000 11 4YY -0.00095 -0.00048 -0.00048 -0.00000 12 4ZZ 0.00489 0.00245 0.00245 -0.00000 13 4XY 0.00960 0.00480 0.00480 0.00000 14 4XZ 0.00202 0.00101 0.00101 -0.00000 15 4YZ 0.01160 0.00580 0.00580 -0.00000 16 2 C 1S 1.99210 0.99605 0.99605 0.00000 17 2S 0.68020 0.34011 0.34009 0.00001 18 2PX 0.68726 0.34363 0.34362 0.00001 19 2PY 0.69641 0.34817 0.34824 -0.00007 20 2PZ 0.71510 0.35754 0.35756 -0.00001 21 3S 0.59269 0.29632 0.29637 -0.00004 22 3PX 0.24051 0.12021 0.12030 -0.00009 23 3PY 0.28857 0.14426 0.14431 -0.00004 24 3PZ 0.32884 0.16442 0.16442 0.00000 25 4XX -0.00347 -0.00173 -0.00173 0.00000 26 4YY -0.00271 -0.00136 -0.00136 0.00000 27 4ZZ 0.00508 0.00254 0.00254 0.00001 28 4XY 0.00889 0.00445 0.00444 0.00001 29 4XZ 0.00331 0.00165 0.00165 0.00000 30 4YZ 0.01422 0.00711 0.00711 0.00001 31 3 C 1S 1.99213 0.99606 0.99607 -0.00000 32 2S 0.68087 0.34041 0.34045 -0.00004 33 2PX 0.69262 0.34652 0.34610 0.00042 34 2PY 0.69442 0.34736 0.34706 0.00030 35 2PZ 0.71242 0.35653 0.35588 0.00065 36 3S 0.59439 0.29731 0.29708 0.00023 37 3PX 0.23968 0.12009 0.11959 0.00050 38 3PY 0.28709 0.14358 0.14351 0.00007 39 3PZ 0.32887 0.16446 0.16442 0.00004 40 4XX -0.00333 -0.00166 -0.00167 0.00000 41 4YY -0.00294 -0.00146 -0.00148 0.00002 42 4ZZ 0.00491 0.00246 0.00245 0.00000 43 4XY 0.00866 0.00433 0.00433 0.00000 44 4XZ 0.00331 0.00166 0.00165 0.00001 45 4YZ 0.01435 0.00718 0.00717 0.00001 46 4 C 1S 1.99213 0.99607 0.99605 0.00002 47 2S 0.68138 0.34185 0.33952 0.00233 48 2PX 0.68812 0.34717 0.34095 0.00622 49 2PY 0.69368 0.34793 0.34575 0.00218 50 2PZ 0.71585 0.35847 0.35738 0.00109 51 3S 0.59491 0.29793 0.29698 0.00094 52 3PX 0.24022 0.11930 0.12092 -0.00163 53 3PY 0.28666 0.14404 0.14262 0.00142 54 3PZ 0.33497 0.16813 0.16684 0.00130 55 4XX -0.00350 -0.00176 -0.00174 -0.00002 56 4YY -0.00293 -0.00151 -0.00142 -0.00008 57 4ZZ 0.00513 0.00253 0.00261 -0.00008 58 4XY 0.00875 0.00441 0.00434 0.00007 59 4XZ 0.00333 0.00165 0.00168 -0.00003 60 4YZ 0.01426 0.00712 0.00713 -0.00001 61 5 C 1S 1.99208 0.99603 0.99605 -0.00002 62 2S 0.68162 0.33838 0.34324 -0.00486 63 2PX 0.69708 0.34141 0.35568 -0.01427 64 2PY 0.70117 0.34638 0.35479 -0.00841 65 2PZ 0.70858 0.35163 0.35695 -0.00531 66 3S 0.59082 0.28870 0.30213 -0.01343 67 3PX 0.24116 0.11340 0.12777 -0.01437 68 3PY 0.29004 0.14046 0.14958 -0.00912 69 3PZ 0.33165 0.15820 0.17345 -0.01526 70 4XX -0.00276 -0.00131 -0.00146 0.00015 71 4YY -0.00218 -0.00109 -0.00109 -0.00001 72 4ZZ 0.00402 0.00215 0.00187 0.00028 73 4XY 0.00907 0.00482 0.00425 0.00057 74 4XZ 0.00439 0.00348 0.00091 0.00257 75 4YZ 0.01425 0.00869 0.00556 0.00313 76 6 C 1S 1.99167 0.99576 0.99591 -0.00016 77 2S 0.69787 0.36154 0.33634 0.02520 78 2PX 0.71165 0.37347 0.33818 0.03529 79 2PY 0.69538 0.39717 0.29820 0.09897 80 2PZ 0.59651 0.51181 0.08470 0.42712 81 3S 0.62889 0.34824 0.28065 0.06760 82 3PX 0.25814 0.14206 0.11609 0.02597 83 3PY 0.30088 0.19037 0.11051 0.07986 84 3PZ 0.41809 0.37582 0.04227 0.33355 85 4XX 0.00765 0.00027 0.00738 -0.00711 86 4YY 0.00545 0.00063 0.00482 -0.00419 87 4ZZ -0.01856 -0.00482 -0.01374 0.00891 88 4XY 0.00779 0.00382 0.00397 -0.00016 89 4XZ 0.00329 0.00161 0.00168 -0.00006 90 4YZ 0.00478 0.00183 0.00294 -0.00111 91 7 H 1S 0.52684 0.25408 0.27276 -0.01869 92 2S 0.33423 0.15081 0.18342 -0.03260 93 8 H 1S 0.52638 0.25389 0.27249 -0.01860 94 2S 0.33496 0.15125 0.18372 -0.03247 95 9 H 1S 0.52392 0.27941 0.24451 0.03490 96 2S 0.33479 0.17959 0.15520 0.02439 97 10 H 1S 0.52907 0.26931 0.25976 0.00955 98 2S 0.33223 0.16898 0.16325 0.00573 99 11 H 1S 0.53039 0.26493 0.26546 -0.00053 100 2S 0.33473 0.16835 0.16637 0.00198 101 12 H 1S 0.53106 0.26531 0.26575 -0.00044 102 2S 0.34000 0.16968 0.17032 -0.00064 103 13 H 1S 0.53103 0.26560 0.26543 0.00018 104 2S 0.34264 0.17120 0.17145 -0.00025 105 14 H 1S 0.53102 0.26558 0.26544 0.00015 106 2S 0.34208 0.17099 0.17110 -0.00011 107 15 H 1S 0.53124 0.26566 0.26557 0.00009 108 2S 0.33805 0.16904 0.16901 0.00003 109 16 H 1S 0.53129 0.26565 0.26565 0.00000 110 2S 0.33861 0.16932 0.16929 0.00003 111 17 H 1S 0.52708 0.26355 0.26354 0.00001 112 2S 0.33136 0.16569 0.16567 0.00002 113 18 H 1S 0.52693 0.26346 0.26347 -0.00001 114 2S 0.33190 0.16595 0.16596 -0.00001 115 19 H 1S 0.52694 0.26347 0.26347 -0.00001 116 2S 0.33201 0.16601 0.16600 0.00001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065070 0.371041 -0.042042 0.003503 -0.000115 0.000001 2 C 0.371041 4.952600 0.386334 -0.035201 0.003322 -0.000109 3 C -0.042042 0.386334 4.983547 0.376112 -0.035197 0.003655 4 C 0.003503 -0.035201 0.376112 4.992804 0.379144 -0.040552 5 C -0.000115 0.003322 -0.035197 0.379144 4.949372 0.380963 6 C 0.000001 -0.000109 0.003655 -0.040552 0.380963 5.314657 7 H -0.000000 0.000001 -0.000117 0.003268 -0.029451 0.366746 8 H 0.000000 -0.000002 0.000115 -0.005763 -0.039004 0.373573 9 H 0.000002 0.000030 -0.003161 -0.043363 0.367398 -0.049090 10 H 0.000001 -0.000010 -0.003365 -0.036949 0.372507 -0.038708 11 H 0.000033 -0.003303 -0.038467 0.372905 -0.040108 0.001154 12 H 0.000031 -0.003661 -0.039262 0.373472 -0.041010 -0.002909 13 H -0.002881 -0.040248 0.372180 -0.039731 -0.003543 0.000022 14 H -0.002885 -0.040491 0.372644 -0.039630 -0.003348 0.000075 15 H -0.038567 0.376744 -0.040293 -0.003398 0.000029 -0.000001 16 H -0.038494 0.376587 -0.040271 -0.003606 0.000025 0.000003 17 H 0.371705 -0.027222 0.004086 -0.000128 0.000001 -0.000000 18 H 0.377514 -0.034716 -0.004537 0.000031 0.000001 0.000000 19 H 0.377425 -0.034695 -0.004511 0.000032 0.000001 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000002 0.000001 0.000033 0.000031 2 C 0.000001 -0.000002 0.000030 -0.000010 -0.003303 -0.003661 3 C -0.000117 0.000115 -0.003161 -0.003365 -0.038467 -0.039262 4 C 0.003268 -0.005763 -0.043363 -0.036949 0.372905 0.373472 5 C -0.029451 -0.039004 0.367398 0.372507 -0.040108 -0.041010 6 C 0.366746 0.373573 -0.049090 -0.038708 0.001154 -0.002909 7 H 0.562527 -0.038584 0.001218 -0.004542 0.000016 -0.000014 8 H -0.038584 0.561470 0.000409 0.004508 0.000045 0.004564 9 H 0.001218 0.000409 0.622139 -0.042910 0.006145 -0.005354 10 H -0.004542 0.004508 -0.042910 0.606376 -0.005765 0.005752 11 H 0.000016 0.000045 0.006145 -0.005765 0.607462 -0.040050 12 H -0.000014 0.004564 -0.005354 0.005752 -0.040050 0.614365 13 H -0.000000 0.000004 0.005721 -0.000498 0.005853 -0.005405 14 H 0.000003 0.000008 -0.000475 0.004896 -0.005329 0.005892 15 H -0.000000 0.000001 0.000005 0.000006 0.004946 -0.000447 16 H 0.000000 -0.000001 0.000006 0.000005 -0.000436 0.005080 17 H 0.000000 -0.000000 0.000000 0.000000 0.000002 0.000002 18 H 0.000000 -0.000000 0.000001 -0.000001 0.000003 0.000006 19 H 0.000000 0.000000 -0.000002 0.000000 0.000006 0.000003 13 14 15 16 17 18 1 C -0.002881 -0.002885 -0.038567 -0.038494 0.371705 0.377514 2 C -0.040248 -0.040491 0.376744 0.376587 -0.027222 -0.034716 3 C 0.372180 0.372644 -0.040293 -0.040271 0.004086 -0.004537 4 C -0.039731 -0.039630 -0.003398 -0.003606 -0.000128 0.000031 5 C -0.003543 -0.003348 0.000029 0.000025 0.000001 0.000001 6 C 0.000022 0.000075 -0.000001 0.000003 -0.000000 0.000000 7 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 8 H 0.000004 0.000008 0.000001 -0.000001 -0.000000 -0.000000 9 H 0.005721 -0.000475 0.000005 0.000006 0.000000 0.000001 10 H -0.000498 0.004896 0.000006 0.000005 0.000000 -0.000001 11 H 0.005853 -0.005329 0.004946 -0.000436 0.000002 0.000003 12 H -0.005405 0.005892 -0.000447 0.005080 0.000002 0.000006 13 H 0.618245 -0.040971 0.005970 -0.005488 -0.000034 -0.000392 14 H -0.040971 0.617784 -0.005500 0.005982 -0.000035 0.004880 15 H 0.005970 -0.005500 0.611880 -0.040138 -0.002707 -0.004505 16 H -0.005488 0.005982 -0.040138 0.612619 -0.002718 0.005261 17 H -0.000034 -0.000035 -0.002707 -0.002718 0.578163 -0.031331 18 H -0.000392 0.004880 -0.004505 0.005261 -0.031331 0.579526 19 H 0.004870 -0.000394 0.005258 -0.004507 -0.031338 -0.032909 19 1 C 0.377425 2 C -0.034695 3 C -0.004511 4 C 0.000032 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000002 10 H 0.000000 11 H 0.000006 12 H 0.000003 13 H 0.004870 14 H -0.000394 15 H 0.005258 16 H -0.004507 17 H -0.031338 18 H -0.032909 19 H 0.579708 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000764 -0.000088 -0.000262 -0.000033 0.000003 0.000000 2 C -0.000088 -0.000412 0.000319 0.000234 -0.000051 -0.000005 3 C -0.000262 0.000319 0.004092 -0.005458 -0.000034 0.000540 4 C -0.000033 0.000234 -0.005458 0.031490 0.008605 -0.012759 5 C 0.000003 -0.000051 -0.000034 0.008605 -0.062824 -0.041263 6 C 0.000000 -0.000005 0.000540 -0.012759 -0.041263 1.191707 7 H -0.000000 -0.000000 -0.000002 0.000097 -0.000588 -0.006195 8 H -0.000000 0.000001 -0.000055 0.000841 -0.000170 -0.006915 9 H 0.000004 -0.000041 0.002023 -0.010481 0.012694 -0.030280 10 H -0.000001 0.000009 -0.001172 0.006747 0.005845 -0.010240 11 H 0.000019 -0.000181 0.002268 -0.006447 -0.001290 0.005521 12 H -0.000007 0.000060 -0.000382 0.001029 0.000754 -0.000434 13 H 0.000024 -0.000071 0.000094 0.000054 -0.000020 -0.000003 14 H 0.000024 -0.000042 0.000329 -0.000298 -0.000018 0.000004 15 H -0.000145 0.000116 -0.000165 0.000109 0.000004 -0.000004 16 H 0.000091 -0.000098 0.000026 -0.000015 0.000001 0.000001 17 H -0.000070 0.000015 0.000012 0.000001 -0.000000 -0.000000 18 H 0.000017 0.000002 -0.000010 -0.000002 0.000000 0.000000 19 H -0.000085 0.000027 0.000036 0.000002 -0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 0.000004 -0.000001 0.000019 -0.000007 2 C -0.000000 0.000001 -0.000041 0.000009 -0.000181 0.000060 3 C -0.000002 -0.000055 0.002023 -0.001172 0.002268 -0.000382 4 C 0.000097 0.000841 -0.010481 0.006747 -0.006447 0.001029 5 C -0.000588 -0.000170 0.012694 0.005845 -0.001290 0.000754 6 C -0.006195 -0.006915 -0.030280 -0.010240 0.005521 -0.000434 7 H -0.047278 0.002393 -0.000575 0.000880 -0.000044 0.000022 8 H 0.002393 -0.046759 -0.000427 0.000065 -0.000098 0.000055 9 H -0.000575 -0.000427 0.098599 -0.012368 0.000933 -0.001051 10 H 0.000880 0.000065 -0.012368 0.026592 -0.001168 0.000181 11 H -0.000044 -0.000098 0.000933 -0.001168 0.002525 -0.000544 12 H 0.000022 0.000055 -0.001051 0.000181 -0.000544 -0.000727 13 H -0.000000 -0.000000 0.000220 -0.000033 0.000005 -0.000003 14 H 0.000000 0.000000 0.000037 -0.000062 0.000069 -0.000020 15 H 0.000000 0.000000 -0.000004 0.000005 -0.000148 0.000022 16 H -0.000000 -0.000000 0.000006 -0.000001 0.000034 -0.000037 17 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000000 19 H 0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C 0.000024 0.000024 -0.000145 0.000091 -0.000070 0.000017 2 C -0.000071 -0.000042 0.000116 -0.000098 0.000015 0.000002 3 C 0.000094 0.000329 -0.000165 0.000026 0.000012 -0.000010 4 C 0.000054 -0.000298 0.000109 -0.000015 0.000001 -0.000002 5 C -0.000020 -0.000018 0.000004 0.000001 -0.000000 0.000000 6 C -0.000003 0.000004 -0.000004 0.000001 -0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000220 0.000037 -0.000004 0.000006 -0.000000 0.000000 10 H -0.000033 -0.000062 0.000005 -0.000001 0.000000 -0.000000 11 H 0.000005 0.000069 -0.000148 0.000034 -0.000001 0.000001 12 H -0.000003 -0.000020 0.000022 -0.000037 0.000000 -0.000000 13 H -0.000387 0.000049 -0.000007 0.000008 -0.000001 0.000001 14 H 0.000049 -0.000026 -0.000011 0.000001 -0.000001 0.000002 15 H -0.000007 -0.000011 0.000387 -0.000060 0.000021 -0.000007 16 H 0.000008 0.000001 -0.000060 0.000097 -0.000013 0.000001 17 H -0.000001 -0.000001 0.000021 -0.000013 0.000056 -0.000007 18 H 0.000001 0.000002 -0.000007 0.000001 -0.000007 -0.000011 19 H -0.000003 -0.000001 0.000005 -0.000008 0.000024 -0.000004 19 1 C -0.000085 2 C 0.000027 3 C 0.000036 4 C 0.000002 5 C -0.000000 6 C -0.000000 7 H 0.000000 8 H 0.000000 9 H -0.000001 10 H 0.000000 11 H -0.000000 12 H 0.000000 13 H -0.000003 14 H -0.000001 15 H 0.000005 16 H -0.000008 17 H 0.000024 18 H -0.000004 19 H 0.000013 Mulliken charges and spin densities: 1 2 1 C -0.441342 0.000255 2 C -0.247000 -0.000209 3 C -0.247448 0.002201 4 C -0.252952 0.013714 5 C -0.260986 -0.078352 6 C -0.309478 1.089675 7 H 0.138930 -0.051291 8 H 0.138657 -0.051071 9 H 0.141282 0.059288 10 H 0.138698 0.015278 11 H 0.134889 0.001451 12 H 0.128946 -0.001081 13 H 0.126328 -0.000074 14 H 0.126895 0.000036 15 H 0.130717 0.000120 16 H 0.130091 0.000035 17 H 0.141555 0.000036 18 H 0.141168 -0.000017 19 H 0.141051 0.000005 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.017568 0.000280 2 C 0.013807 -0.000055 3 C 0.005774 0.002163 4 C 0.010883 0.014084 5 C 0.018995 -0.003785 6 C -0.031891 0.987313 Electronic spatial extent (au): = 1094.3548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1818 Y= -0.1168 Z= 0.0909 Tot= 0.2345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8128 YY= -40.6030 ZZ= -40.6038 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8063 YY= 0.4035 ZZ= 0.4027 XY= -0.6268 XZ= 0.1444 YZ= 0.5812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1006 YYY= 0.3326 ZZZ= 0.1308 XYY= 0.4524 XXY= -0.4618 XXZ= -0.6151 XZZ= -2.3789 YZZ= -0.6294 YYZ= 0.3833 XYZ= 1.8239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1311.0651 YYYY= -135.3918 ZZZZ= -78.6239 XXXY= -14.4928 XXXZ= -5.0031 YYYX= 0.5988 YYYZ= 1.7836 ZZZX= 0.1087 ZZZY= -0.0085 XXYY= -237.8011 XXZZ= -237.1048 YYZZ= -32.9472 XXYZ= 6.6551 YYXZ= 1.6735 ZZXY= -0.1533 N-N= 2.342973119676D+02 E-N=-1.014207269218D+03 KE= 2.339928294937D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.183236 15.870738 2 O -10.182573 15.886095 3 O -10.177245 15.885003 4 O -10.176925 15.884728 5 O -10.175564 15.885977 6 O -10.170881 15.882734 7 O -0.801964 1.316521 8 O -0.763565 1.358451 9 O -0.702034 1.399544 10 O -0.629711 1.416282 11 O -0.576832 1.342735 12 O -0.572640 1.151372 13 O -0.474059 0.837511 14 O -0.442588 0.951202 15 O -0.431724 1.003243 16 O -0.418925 1.025678 17 O -0.389054 1.066071 18 O -0.388191 1.225572 19 O -0.373074 1.092222 20 O -0.346336 1.158260 21 O -0.335045 1.092819 22 O -0.324768 1.210560 23 O -0.319630 1.037445 24 O -0.311773 1.425078 25 O -0.194811 1.227555 26 V 0.093551 0.868108 27 V 0.111796 0.960832 28 V 0.122954 0.850808 29 V 0.131286 0.923571 30 V 0.134014 1.054209 31 V 0.162069 1.069340 32 V 0.164503 1.029196 33 V 0.175419 1.070932 34 V 0.185194 1.065096 35 V 0.194958 1.014708 36 V 0.199184 1.004398 37 V 0.204348 0.976194 38 V 0.211884 1.107810 39 V 0.232302 1.265756 40 V 0.245405 1.236630 41 V 0.268772 1.616594 42 V 0.287205 1.605082 43 V 0.298351 1.630463 44 V 0.494931 1.661572 45 V 0.503425 1.782306 46 V 0.514181 1.775875 47 V 0.551090 1.779123 48 V 0.557907 1.758901 49 V 0.575408 1.751339 50 V 0.594443 2.135880 51 V 0.604469 1.964694 52 V 0.623307 2.255375 53 V 0.650847 2.112218 54 V 0.656777 2.205696 55 V 0.687286 2.647141 56 V 0.720961 2.301015 57 V 0.756876 2.402966 58 V 0.769639 2.347298 59 V 0.820144 2.776184 60 V 0.835297 2.499922 61 V 0.847887 2.573226 62 V 0.856913 2.554535 63 V 0.885646 2.532430 64 V 0.901451 2.553030 65 V 0.915179 2.516231 66 V 0.919612 2.568618 67 V 0.932503 2.535060 68 V 0.940577 2.437550 69 V 0.949136 2.616859 70 V 0.956236 2.581542 71 V 0.969007 2.421431 72 V 0.977343 2.414990 73 V 0.986063 2.666533 74 V 1.043400 2.177095 75 V 1.103067 2.176360 76 V 1.183787 2.260014 77 V 1.344876 2.340125 78 V 1.394757 2.525763 79 V 1.441880 2.372144 80 V 1.478034 2.660172 81 V 1.511710 2.467010 82 V 1.579409 2.770772 83 V 1.644577 2.808418 84 V 1.727837 2.888588 85 V 1.761879 2.898376 86 V 1.853527 2.957625 87 V 1.869005 3.067810 88 V 1.885981 3.192666 89 V 1.919603 3.300230 90 V 1.937903 3.271011 91 V 1.953534 3.204131 92 V 1.981358 3.325052 93 V 1.993411 3.328241 94 V 2.019861 3.332431 95 V 2.052770 3.349172 96 V 2.086174 3.391629 97 V 2.158055 3.471223 98 V 2.212065 3.561265 99 V 2.244072 3.585631 100 V 2.301641 3.658083 101 V 2.323899 3.671668 102 V 2.359148 3.719479 103 V 2.414600 3.762712 104 V 2.428978 3.784394 105 V 2.484887 3.926928 106 V 2.577555 4.141045 107 V 2.621782 4.186874 108 V 2.638177 4.262762 109 V 2.778060 4.348855 110 V 2.827678 4.362535 111 V 4.092893 10.088316 112 V 4.148140 10.163108 113 V 4.246800 10.259935 114 V 4.347781 10.327156 115 V 4.441135 10.336670 116 V 4.557901 10.448989 Orbital energies and kinetic energies (beta): 1 2 1 O -10.183486 15.884581 2 O -10.177245 15.885014 3 O -10.176549 15.884866 4 O -10.175535 15.886180 5 O -10.170874 15.882740 6 O -10.169387 15.893324 7 O -0.799597 1.313387 8 O -0.757514 1.353957 9 O -0.692712 1.394675 10 O -0.618687 1.404972 11 O -0.573286 1.211066 12 O -0.563215 1.250084 13 O -0.472459 0.837495 14 O -0.438499 0.948777 15 O -0.428265 1.004590 16 O -0.415525 1.020284 17 O -0.385249 1.126306 18 O -0.383359 1.173078 19 O -0.369044 1.077915 20 O -0.343714 1.161748 21 O -0.332464 1.087202 22 O -0.323908 1.203667 23 O -0.319157 1.034846 24 O -0.309744 1.438676 25 V -0.034090 1.041546 26 V 0.093841 0.866683 27 V 0.113469 0.960943 28 V 0.123844 0.846116 29 V 0.132192 0.917592 30 V 0.143908 1.052017 31 V 0.164596 0.979660 32 V 0.166317 1.088944 33 V 0.177253 1.097916 34 V 0.186749 1.060987 35 V 0.195847 0.988528 36 V 0.200304 1.042306 37 V 0.204924 0.978771 38 V 0.215854 1.118223 39 V 0.234011 1.250634 40 V 0.246885 1.241293 41 V 0.270374 1.606276 42 V 0.290130 1.630636 43 V 0.303576 1.606968 44 V 0.496610 1.657284 45 V 0.505798 1.786260 46 V 0.516791 1.773864 47 V 0.554428 1.598293 48 V 0.569323 1.662182 49 V 0.594029 2.054400 50 V 0.611736 1.925500 51 V 0.613097 2.129010 52 V 0.637054 2.556385 53 V 0.659738 2.129671 54 V 0.667622 2.181099 55 V 0.687904 2.646291 56 V 0.723850 2.279147 57 V 0.762212 2.412902 58 V 0.772090 2.349457 59 V 0.821147 2.778958 60 V 0.839870 2.482758 61 V 0.849065 2.574139 62 V 0.861234 2.552668 63 V 0.888618 2.536691 64 V 0.902154 2.546951 65 V 0.917425 2.535178 66 V 0.925439 2.544823 67 V 0.934153 2.528525 68 V 0.942214 2.467381 69 V 0.951218 2.609577 70 V 0.960972 2.580041 71 V 0.970668 2.452967 72 V 0.986480 2.632920 73 V 0.988255 2.424080 74 V 1.046804 2.180088 75 V 1.112911 2.174395 76 V 1.190426 2.256893 77 V 1.346271 2.337593 78 V 1.402205 2.526027 79 V 1.442876 2.372923 80 V 1.478572 2.660155 81 V 1.516828 2.462208 82 V 1.580959 2.766459 83 V 1.673189 2.852083 84 V 1.753802 2.856796 85 V 1.770395 2.902975 86 V 1.857858 2.967757 87 V 1.880713 3.032384 88 V 1.892477 3.227412 89 V 1.923130 3.283960 90 V 1.939622 3.281035 91 V 1.966793 3.192696 92 V 1.984523 3.356236 93 V 2.001126 3.361543 94 V 2.039346 3.321378 95 V 2.057992 3.336245 96 V 2.105905 3.363053 97 V 2.171917 3.492678 98 V 2.223087 3.549709 99 V 2.246616 3.583449 100 V 2.307362 3.653031 101 V 2.327936 3.668794 102 V 2.362779 3.716487 103 V 2.418134 3.759202 104 V 2.431672 3.783660 105 V 2.491541 3.920385 106 V 2.578908 4.141845 107 V 2.622682 4.185640 108 V 2.645092 4.256664 109 V 2.780839 4.348522 110 V 2.829660 4.361056 111 V 4.109083 10.132848 112 V 4.160165 10.146913 113 V 4.251117 10.248129 114 V 4.349279 10.320740 115 V 4.442752 10.331125 116 V 4.558832 10.447087 Total kinetic energy from orbitals= 2.339928294937D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00028 0.31999 0.11418 0.10674 2 C(13) 0.00008 0.09421 0.03362 0.03143 3 C(13) -0.00061 -0.68338 -0.24385 -0.22795 4 C(13) 0.01644 18.47677 6.59297 6.16319 5 C(13) -0.02562 -28.80059 -10.27677 -9.60684 6 C(13) 0.11978 134.65850 48.04950 44.91724 7 H(1) -0.01510 -67.50291 -24.08672 -22.51655 8 H(1) -0.01500 -67.06227 -23.92949 -22.36957 9 H(1) 0.03121 139.49810 49.77639 46.53156 10 H(1) 0.00848 37.92378 13.53215 12.65001 11 H(1) -0.00048 -2.15774 -0.76994 -0.71975 12 H(1) -0.00040 -1.77873 -0.63470 -0.59332 13 H(1) 0.00018 0.78280 0.27932 0.26111 14 H(1) 0.00014 0.61109 0.21805 0.20384 15 H(1) 0.00008 0.36319 0.12960 0.12115 16 H(1) 0.00000 0.00442 0.00158 0.00148 17 H(1) 0.00001 0.05130 0.01831 0.01711 18 H(1) -0.00001 -0.02477 -0.00884 -0.00826 19 H(1) -0.00001 -0.02598 -0.00927 -0.00867 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001403 -0.000666 -0.000737 2 Atom 0.002400 -0.001229 -0.001170 3 Atom 0.004739 -0.002905 -0.001834 4 Atom 0.023221 -0.009824 -0.013396 5 Atom 0.007509 -0.007174 -0.000335 6 Atom -0.484114 -0.280085 0.764199 7 Atom 0.033845 -0.030754 -0.003091 8 Atom -0.067529 0.058663 0.008866 9 Atom 0.003805 0.000412 -0.004217 10 Atom 0.001105 0.005445 -0.006550 11 Atom 0.009657 -0.004592 -0.005065 12 Atom 0.006888 -0.003358 -0.003530 13 Atom 0.003805 -0.002018 -0.001787 14 Atom 0.003115 -0.001360 -0.001755 15 Atom 0.001876 -0.000917 -0.000959 16 Atom 0.001808 -0.000835 -0.000973 17 Atom 0.000808 -0.000391 -0.000417 18 Atom 0.000993 -0.000494 -0.000499 19 Atom 0.001015 -0.000514 -0.000500 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000268 0.000039 0.000003 2 Atom -0.000277 -0.000104 -0.000059 3 Atom 0.002188 -0.002397 -0.001749 4 Atom -0.011337 -0.007053 0.002621 5 Atom 0.011587 0.000150 -0.007579 6 Atom -0.118398 0.262478 -0.573722 7 Atom -0.059441 -0.028384 -0.002535 8 Atom 0.005040 0.015218 0.032896 9 Atom 0.011452 -0.005043 -0.007891 10 Atom 0.012361 0.005793 0.005886 11 Atom -0.004866 0.004920 -0.003120 12 Atom -0.005326 -0.004772 0.002194 13 Atom 0.001072 -0.000892 -0.000738 14 Atom 0.001797 0.001229 0.000455 15 Atom -0.000628 0.000550 -0.000187 16 Atom -0.000734 -0.000520 0.000111 17 Atom -0.000078 0.000002 -0.000007 18 Atom 0.000258 0.000212 0.000041 19 Atom 0.000216 -0.000240 -0.000066 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.099 -0.035 -0.033 -0.0232 0.0384 0.9990 1 C(13) Bbb -0.0007 -0.094 -0.034 -0.031 -0.1256 0.9912 -0.0410 Bcc 0.0014 0.193 0.069 0.064 0.9918 0.1264 0.0181 Baa -0.0013 -0.173 -0.062 -0.058 0.0788 0.8631 0.4988 2 C(13) Bbb -0.0011 -0.152 -0.054 -0.051 -0.0137 -0.4994 0.8663 Bcc 0.0024 0.325 0.116 0.108 0.9968 -0.0750 -0.0276 Baa -0.0042 -0.566 -0.202 -0.189 -0.0544 0.8303 0.5547 3 C(13) Bbb -0.0021 -0.277 -0.099 -0.092 0.4253 -0.4833 0.7652 Bcc 0.0063 0.843 0.301 0.281 0.9034 0.2775 -0.3268 Baa -0.0149 -1.995 -0.712 -0.665 0.0875 -0.2976 0.9507 4 C(13) Bbb -0.0132 -1.775 -0.634 -0.592 0.3317 0.9086 0.2539 Bcc 0.0281 3.770 1.345 1.258 0.9393 -0.2931 -0.1782 Baa -0.0164 -2.204 -0.786 -0.735 -0.4027 0.8266 0.3932 5 C(13) Bbb 0.0016 0.218 0.078 0.073 0.4113 -0.2204 0.8845 Bcc 0.0148 1.986 0.709 0.662 0.8178 0.5179 -0.2512 Baa -0.5384 -72.247 -25.780 -24.099 0.8953 0.4451 0.0156 6 C(13) Bbb -0.5327 -71.487 -25.508 -23.845 -0.4065 0.8023 0.4372 Bcc 1.0711 143.734 51.288 47.944 0.1820 -0.3978 0.8992 Baa -0.0705 -37.607 -13.419 -12.544 0.5300 0.8092 0.2537 7 H(1) Bbb -0.0056 -2.998 -1.070 -1.000 0.1149 -0.3649 0.9239 Bcc 0.0761 40.606 14.489 13.545 0.8402 -0.4606 -0.2864 Baa -0.0705 -37.595 -13.415 -12.540 0.9812 0.0108 -0.1927 8 H(1) Bbb -0.0055 -2.912 -1.039 -0.971 0.1760 -0.4603 0.8702 Bcc 0.0759 40.507 14.454 13.512 0.0793 0.8877 0.4535 Baa -0.0113 -6.039 -2.155 -2.015 -0.3755 0.7410 0.5567 9 H(1) Bbb -0.0061 -3.270 -1.167 -1.091 0.6377 -0.2294 0.7354 Bcc 0.0174 9.310 3.322 3.105 0.6726 0.6311 -0.3864 Baa -0.0099 -5.273 -1.882 -1.759 0.6839 -0.2954 -0.6671 10 H(1) Bbb -0.0086 -4.613 -1.646 -1.539 0.3900 -0.6247 0.6765 Bcc 0.0185 9.886 3.528 3.298 0.6165 0.7228 0.3121 Baa -0.0080 -4.251 -1.517 -1.418 -0.0300 0.6549 0.7551 11 H(1) Bbb -0.0050 -2.647 -0.945 -0.883 0.4264 0.6916 -0.5829 Bcc 0.0129 6.898 2.461 2.301 0.9040 -0.3045 0.3000 Baa -0.0057 -3.040 -1.085 -1.014 0.2095 0.8789 -0.4284 12 H(1) Bbb -0.0053 -2.854 -1.018 -0.952 0.4569 0.2994 0.8376 Bcc 0.0110 5.894 2.103 1.966 0.8645 -0.3713 -0.3389 Baa -0.0027 -1.419 -0.506 -0.473 -0.0450 0.7851 0.6177 13 H(1) Bbb -0.0015 -0.805 -0.287 -0.268 0.2480 -0.5902 0.7682 Bcc 0.0042 2.224 0.794 0.742 0.9677 0.1878 -0.1681 Baa -0.0021 -1.098 -0.392 -0.366 -0.0952 -0.3604 0.9279 14 H(1) Bbb -0.0020 -1.059 -0.378 -0.353 -0.3805 0.8746 0.3007 Bcc 0.0040 2.157 0.770 0.720 0.9199 0.3244 0.2204 Baa -0.0011 -0.601 -0.214 -0.200 0.0070 0.6777 0.7353 15 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 0.2794 0.7047 -0.6522 Bcc 0.0021 1.131 0.404 0.377 0.9601 -0.2100 0.1844 Baa -0.0011 -0.574 -0.205 -0.191 0.2539 0.3604 0.8976 16 H(1) Bbb -0.0010 -0.542 -0.193 -0.181 0.1592 0.8998 -0.4063 Bcc 0.0021 1.115 0.398 0.372 0.9540 -0.2460 -0.1711 Baa -0.0004 -0.224 -0.080 -0.075 0.0172 0.2956 0.9552 17 H(1) Bbb -0.0004 -0.210 -0.075 -0.070 0.0624 0.9531 -0.2961 Bcc 0.0008 0.434 0.155 0.145 0.9979 -0.0647 0.0020 Baa -0.0005 -0.288 -0.103 -0.096 -0.0874 0.8889 -0.4498 18 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.1954 0.4274 0.8827 Bcc 0.0011 0.569 0.203 0.190 0.9768 0.1650 0.1363 Baa -0.0006 -0.306 -0.109 -0.102 0.0000 0.7432 0.6691 19 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 0.2071 -0.6546 0.7271 Bcc 0.0011 0.578 0.206 0.193 0.9783 0.1385 -0.1539 --------------------------------------------------------------------------------- ******************************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 1-hexyl radical alt 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) 1.10160 3 C 1 S Ryd( 3S) 0.00031 4 C 1 S Ryd( 4S) 0.00001 5 C 1 px Val( 2p) 1.12665 6 C 1 px Ryd( 3p) 0.00138 7 C 1 py Val( 2p) 1.20015 8 C 1 py Ryd( 3p) 0.00136 9 C 1 pz Val( 2p) 1.23746 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) 0.00118 14 C 1 dx2y2 Ryd( 3d) 0.00043 15 C 1 dz2 Ryd( 3d) 0.00066 16 C 2 S Cor( 1S) 1.99935 17 C 2 S Val( 2S) 1.03484 18 C 2 S Ryd( 3S) 0.00083 19 C 2 S Ryd( 4S) 0.00002 20 C 2 px Val( 2p) 1.02989 21 C 2 px Ryd( 3p) 0.00170 22 C 2 py Val( 2p) 1.14256 23 C 2 py Ryd( 3p) 0.00115 24 C 2 pz Val( 2p) 1.23512 25 C 2 pz Ryd( 3p) 0.00267 26 C 2 dxy Ryd( 3d) 0.00067 27 C 2 dxz Ryd( 3d) 0.00026 28 C 2 dyz Ryd( 3d) 0.00141 29 C 2 dx2y2 Ryd( 3d) 0.00061 30 C 2 dz2 Ryd( 3d) 0.00059 31 C 3 S Cor( 1S) 1.99933 32 C 3 S Val( 2S) 1.03132 33 C 3 S Ryd( 3S) 0.00095 34 C 3 S Ryd( 4S) 0.00002 35 C 3 px Val( 2p) 1.03356 36 C 3 px Ryd( 3p) 0.00225 37 C 3 py Val( 2p) 1.14457 38 C 3 py Ryd( 3p) 0.00146 39 C 3 pz Val( 2p) 1.23403 40 C 3 pz Ryd( 3p) 0.00283 41 C 3 dxy Ryd( 3d) 0.00067 42 C 3 dxz Ryd( 3d) 0.00025 43 C 3 dyz Ryd( 3d) 0.00144 44 C 3 dx2y2 Ryd( 3d) 0.00062 45 C 3 dz2 Ryd( 3d) 0.00057 46 C 4 S Cor( 1S) 1.99933 47 C 4 S Val( 2S) 1.03278 48 C 4 S Ryd( 3S) 0.00091 49 C 4 S Ryd( 4S) 0.00002 50 C 4 px Val( 2p) 1.02450 51 C 4 px Ryd( 3p) 0.00233 52 C 4 py Val( 2p) 1.14197 53 C 4 py Ryd( 3p) 0.00157 54 C 4 pz Val( 2p) 1.23759 55 C 4 pz Ryd( 3p) 0.00276 56 C 4 dxy Ryd( 3d) 0.00067 57 C 4 dxz Ryd( 3d) 0.00026 58 C 4 dyz Ryd( 3d) 0.00143 59 C 4 dx2y2 Ryd( 3d) 0.00061 60 C 4 dz2 Ryd( 3d) 0.00058 61 C 5 S Cor( 1S) 1.99934 62 C 5 S Val( 2S) 1.04964 63 C 5 S Ryd( 3S) 0.00102 64 C 5 S Ryd( 4S) 0.00002 65 C 5 px Val( 2p) 1.06615 66 C 5 px Ryd( 3p) 0.00247 67 C 5 py Val( 2p) 1.16260 68 C 5 py Ryd( 3p) 0.00154 69 C 5 pz Val( 2p) 1.23859 70 C 5 pz Ryd( 3p) 0.00229 71 C 5 dxy Ryd( 3d) 0.00068 72 C 5 dxz Ryd( 3d) 0.00042 73 C 5 dyz Ryd( 3d) 0.00142 74 C 5 dx2y2 Ryd( 3d) 0.00066 75 C 5 dz2 Ryd( 3d) 0.00056 76 C 6 S Cor( 1S) 1.99947 77 C 6 S Val( 2S) 1.09911 78 C 6 S Ryd( 3S) 0.00042 79 C 6 S Ryd( 4S) 0.00002 80 C 6 px Val( 2p) 1.06480 81 C 6 px Ryd( 3p) 0.00218 82 C 6 py Val( 2p) 1.11313 83 C 6 py Ryd( 3p) 0.00244 84 C 6 pz Val( 2p) 1.03452 85 C 6 pz Ryd( 3p) 0.00442 86 C 6 dxy Ryd( 3d) 0.00069 87 C 6 dxz Ryd( 3d) 0.00029 88 C 6 dyz Ryd( 3d) 0.00067 89 C 6 dx2y2 Ryd( 3d) 0.00071 90 C 6 dz2 Ryd( 3d) 0.00039 91 H 7 S Val( 1S) 0.81102 92 H 7 S Ryd( 2S) 0.00059 93 H 8 S Val( 1S) 0.81630 94 H 8 S Ryd( 2S) 0.00078 95 H 9 S Val( 1S) 0.76149 96 H 9 S Ryd( 2S) 0.00205 97 H 10 S Val( 1S) 0.76233 98 H 10 S Ryd( 2S) 0.00162 99 H 11 S Val( 1S) 0.76914 100 H 11 S Ryd( 2S) 0.00191 101 H 12 S Val( 1S) 0.77364 102 H 12 S Ryd( 2S) 0.00176 103 H 13 S Val( 1S) 0.77461 104 H 13 S Ryd( 2S) 0.00180 105 H 14 S Val( 1S) 0.77413 106 H 14 S Ryd( 2S) 0.00176 107 H 15 S Val( 1S) 0.77212 108 H 15 S Ryd( 2S) 0.00164 109 H 16 S Val( 1S) 0.77253 110 H 16 S Ryd( 2S) 0.00164 111 H 17 S Val( 1S) 0.76789 112 H 17 S Ryd( 2S) 0.00082 113 H 18 S Val( 1S) 0.77496 114 H 18 S Ryd( 2S) 0.00109 115 H 19 S Val( 1S) 0.77503 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 -0.67276 1.99947 4.66586 0.00743 6.67276 C 2 -0.45166 1.99935 4.44240 0.00991 6.45166 C 3 -0.45387 1.99933 4.44348 0.01106 6.45387 C 4 -0.44730 1.99933 4.43683 0.01114 6.44730 C 5 -0.52740 1.99934 4.51698 0.01108 6.52740 C 6 -0.32323 1.99947 4.31156 0.01220 6.32323 H 7 0.18839 0.00000 0.81102 0.00059 0.81161 H 8 0.18292 0.00000 0.81630 0.00078 0.81708 H 9 0.23645 0.00000 0.76149 0.00205 0.76355 H 10 0.23605 0.00000 0.76233 0.00162 0.76395 H 11 0.22895 0.00000 0.76914 0.00191 0.77105 H 12 0.22459 0.00000 0.77364 0.00176 0.77541 H 13 0.22359 0.00000 0.77461 0.00180 0.77641 H 14 0.22411 0.00000 0.77413 0.00176 0.77589 H 15 0.22624 0.00000 0.77212 0.00164 0.77376 H 16 0.22583 0.00000 0.77253 0.00164 0.77417 H 17 0.23128 0.00000 0.76789 0.00082 0.76872 H 18 0.22395 0.00000 0.77496 0.00109 0.77605 H 19 0.22388 0.00000 0.77503 0.00109 0.77612 ======================================================================= * Total * -0.00000 11.99629 36.92233 0.08138 49.00000 Natural Population -------------------------------------------------------- Core 11.99629 ( 99.9691% of 12) Valence 36.92233 ( 99.7901% of 37) Natural Minimal Basis 48.91862 ( 99.8339% of 49) Natural Rydberg Basis 0.08138 ( 0.1661% 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( 1.03)2p( 3.40)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.47)3p( 0.01) C 6 [core]2S( 1.10)2p( 3.21)3p( 0.01) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.76) H 10 1S( 0.76) 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 -10.04197 2 C 1 S Val( 2S) 0.55082 -0.24760 3 C 1 S Ryd( 3S) 0.00016 1.27322 4 C 1 S Ryd( 4S) 0.00001 4.24042 5 C 1 px Val( 2p) 0.56339 -0.06386 6 C 1 px Ryd( 3p) 0.00069 0.62093 7 C 1 py Val( 2p) 0.60009 -0.06891 8 C 1 py Ryd( 3p) 0.00068 0.64515 9 C 1 pz Val( 2p) 0.61874 -0.07198 10 C 1 pz Ryd( 3p) 0.00052 0.65099 11 C 1 dxy Ryd( 3d) 0.00045 2.22759 12 C 1 dxz Ryd( 3d) 0.00008 1.83369 13 C 1 dyz Ryd( 3d) 0.00059 2.19204 14 C 1 dx2y2 Ryd( 3d) 0.00022 1.94499 15 C 1 dz2 Ryd( 3d) 0.00033 2.10890 16 C 2 S Cor( 1S) 0.99968 -10.04273 17 C 2 S Val( 2S) 0.51742 -0.22657 18 C 2 S Ryd( 3S) 0.00041 1.38968 19 C 2 S Ryd( 4S) 0.00001 4.29805 20 C 2 px Val( 2p) 0.51490 -0.05673 21 C 2 px Ryd( 3p) 0.00085 0.68850 22 C 2 py Val( 2p) 0.57124 -0.06386 23 C 2 py Ryd( 3p) 0.00057 0.64189 24 C 2 pz Val( 2p) 0.61754 -0.06953 25 C 2 pz Ryd( 3p) 0.00133 0.80246 26 C 2 dxy Ryd( 3d) 0.00033 2.29280 27 C 2 dxz Ryd( 3d) 0.00013 1.88372 28 C 2 dyz Ryd( 3d) 0.00071 2.21451 29 C 2 dx2y2 Ryd( 3d) 0.00030 2.01546 30 C 2 dz2 Ryd( 3d) 0.00030 2.13411 31 C 3 S Cor( 1S) 0.99967 -10.03884 32 C 3 S Val( 2S) 0.51561 -0.22309 33 C 3 S Ryd( 3S) 0.00048 1.41256 34 C 3 S Ryd( 4S) 0.00001 4.29439 35 C 3 px Val( 2p) 0.51713 -0.05652 36 C 3 px Ryd( 3p) 0.00113 0.75140 37 C 3 py Val( 2p) 0.57238 -0.06455 38 C 3 py Ryd( 3p) 0.00073 0.67903 39 C 3 pz Val( 2p) 0.61727 -0.07126 40 C 3 pz Ryd( 3p) 0.00142 0.84268 41 C 3 dxy Ryd( 3d) 0.00033 2.30281 42 C 3 dxz Ryd( 3d) 0.00013 1.89335 43 C 3 dyz Ryd( 3d) 0.00072 2.21390 44 C 3 dx2y2 Ryd( 3d) 0.00031 2.02569 45 C 3 dz2 Ryd( 3d) 0.00028 2.14622 46 C 4 S Cor( 1S) 0.99967 -10.04103 47 C 4 S Val( 2S) 0.51803 -0.22405 48 C 4 S Ryd( 3S) 0.00046 1.40714 49 C 4 S Ryd( 4S) 0.00001 4.29043 50 C 4 px Val( 2p) 0.51466 -0.05754 51 C 4 px Ryd( 3p) 0.00121 0.73442 52 C 4 py Val( 2p) 0.57269 -0.06485 53 C 4 py Ryd( 3p) 0.00082 0.67398 54 C 4 pz Val( 2p) 0.61951 -0.07157 55 C 4 pz Ryd( 3p) 0.00136 0.83579 56 C 4 dxy Ryd( 3d) 0.00035 2.29651 57 C 4 dxz Ryd( 3d) 0.00013 1.89197 58 C 4 dyz Ryd( 3d) 0.00071 2.21398 59 C 4 dx2y2 Ryd( 3d) 0.00030 2.02251 60 C 4 dz2 Ryd( 3d) 0.00029 2.14712 61 C 5 S Cor( 1S) 0.99967 -10.04782 62 C 5 S Val( 2S) 0.52106 -0.23599 63 C 5 S Ryd( 3S) 0.00054 1.36094 64 C 5 S Ryd( 4S) 0.00001 4.30368 65 C 5 px Val( 2p) 0.52463 -0.06873 66 C 5 px Ryd( 3p) 0.00126 0.69380 67 C 5 py Val( 2p) 0.57576 -0.07229 68 C 5 py Ryd( 3p) 0.00080 0.65558 69 C 5 pz Val( 2p) 0.61360 -0.07769 70 C 5 pz Ryd( 3p) 0.00113 0.80389 71 C 5 dxy Ryd( 3d) 0.00035 2.30244 72 C 5 dxz Ryd( 3d) 0.00034 1.88439 73 C 5 dyz Ryd( 3d) 0.00086 2.20963 74 C 5 dx2y2 Ryd( 3d) 0.00035 2.03363 75 C 5 dz2 Ryd( 3d) 0.00028 2.13971 76 C 6 S Cor( 1S) 0.99974 -10.06662 77 C 6 S Val( 2S) 0.57228 -0.28678 78 C 6 S Ryd( 3S) 0.00026 0.91853 79 C 6 S Ryd( 4S) 0.00001 4.12685 80 C 6 px Val( 2p) 0.55793 -0.03629 81 C 6 px Ryd( 3p) 0.00119 0.66188 82 C 6 py Val( 2p) 0.63905 -0.05931 83 C 6 py Ryd( 3p) 0.00158 0.72856 84 C 6 pz Val( 2p) 0.89403 -0.16417 85 C 6 pz Ryd( 3p) 0.00406 0.61848 86 C 6 dxy Ryd( 3d) 0.00034 2.17336 87 C 6 dxz Ryd( 3d) 0.00012 1.90788 88 C 6 dyz Ryd( 3d) 0.00019 1.93496 89 C 6 dx2y2 Ryd( 3d) 0.00037 2.12769 90 C 6 dz2 Ryd( 3d) 0.00003 1.91772 91 H 7 S Val( 1S) 0.39138 0.08820 92 H 7 S Ryd( 2S) 0.00029 0.61537 93 H 8 S Val( 1S) 0.39414 0.08402 94 H 8 S Ryd( 2S) 0.00038 0.63407 95 H 9 S Val( 1S) 0.40824 0.07140 96 H 9 S Ryd( 2S) 0.00146 0.67516 97 H 10 S Val( 1S) 0.38789 0.08859 98 H 10 S Ryd( 2S) 0.00090 0.66296 99 H 11 S Val( 1S) 0.38438 0.09619 100 H 11 S Ryd( 2S) 0.00111 0.67330 101 H 12 S Val( 1S) 0.38648 0.09031 102 H 12 S Ryd( 2S) 0.00089 0.68266 103 H 13 S Val( 1S) 0.38723 0.08983 104 H 13 S Ryd( 2S) 0.00092 0.68281 105 H 14 S Val( 1S) 0.38710 0.09022 106 H 14 S Ryd( 2S) 0.00088 0.68167 107 H 15 S Val( 1S) 0.38612 0.09388 108 H 15 S Ryd( 2S) 0.00082 0.67218 109 H 16 S Val( 1S) 0.38627 0.09351 110 H 16 S Ryd( 2S) 0.00082 0.67216 111 H 17 S Val( 1S) 0.38396 0.09498 112 H 17 S Ryd( 2S) 0.00041 0.65095 113 H 18 S Val( 1S) 0.38747 0.09019 114 H 18 S Ryd( 2S) 0.00055 0.66382 115 H 19 S Val( 1S) 0.38751 0.09013 116 H 19 S Ryd( 2S) 0.00055 0.66378 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33649 0.99973 2.33304 0.00371 3.33649 C 2 -0.22575 0.99968 2.22112 0.00496 3.22575 C 3 -0.22762 0.99967 2.22240 0.00555 3.22762 C 4 -0.23020 0.99967 2.22489 0.00565 3.23020 C 5 -0.24064 0.99967 2.23505 0.00592 3.24064 C 6 -0.67118 0.99974 2.66330 0.00815 3.67118 H 7 0.10832 0.00000 0.39138 0.00029 0.39168 H 8 0.10548 0.00000 0.39414 0.00038 0.39452 H 9 0.09031 0.00000 0.40824 0.00146 0.40969 H 10 0.11121 0.00000 0.38789 0.00090 0.38879 H 11 0.11452 0.00000 0.38438 0.00111 0.38548 H 12 0.11263 0.00000 0.38648 0.00089 0.38737 H 13 0.11186 0.00000 0.38723 0.00092 0.38814 H 14 0.11202 0.00000 0.38710 0.00088 0.38798 H 15 0.11306 0.00000 0.38612 0.00082 0.38694 H 16 0.11291 0.00000 0.38627 0.00082 0.38709 H 17 0.11563 0.00000 0.38396 0.00041 0.38437 H 18 0.11198 0.00000 0.38747 0.00055 0.38802 H 19 0.11195 0.00000 0.38751 0.00055 0.38805 ======================================================================= * Total * -0.50000 5.99815 18.95794 0.04391 25.00000 Natural Population -------------------------------------------------------- Core 5.99815 ( 99.9692% of 6) Valence 18.95794 ( 99.7786% of 19) Natural Minimal Basis 24.95609 ( 99.8244% of 25) Natural Rydberg Basis 0.04391 ( 0.1756% 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( 0.52)2p( 1.71) C 6 [core]2S( 0.57)2p( 2.09)3p( 0.01) H 7 1S( 0.39) H 8 1S( 0.39) H 9 1S( 0.41) H 10 1S( 0.39) H 11 1S( 0.38) H 12 1S( 0.39) 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, 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 24.84787 0.15213 6 18 0 1 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99815 ( 99.969% of 6) Valence Lewis 18.84972 ( 99.209% of 19) ================== ============================ Total Lewis 24.84787 ( 99.391% of 25) ----------------------------------------------------- Valence non-Lewis 0.12212 ( 0.488% of 25) Rydberg non-Lewis 0.03001 ( 0.120% of 25) ================== ============================ Total non-Lewis 0.15213 ( 0.609% of 25) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99541) BD ( 1) C 1 - C 2 ( 49.75%) 0.7054* C 1 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0003 0.5335 -0.0103 0.0019 0.7299 0.0002 0.4251 0.0125 -0.0347 -0.0009 0.0145 -0.0012 -0.0007 0.0086 -0.0097 ( 50.25%) 0.7088* C 2 s( 27.13%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0001 0.5206 -0.0140 0.0008 -0.7338 -0.0126 -0.4341 0.0071 0.0355 -0.0004 0.0155 -0.0013 -0.0007 0.0081 -0.0093 2. (0.99525) BD ( 1) C 1 - H 17 ( 61.58%) 0.7847* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) -0.0000 -0.4903 -0.0009 0.0006 0.6777 0.0026 -0.5462 0.0122 0.0356 -0.0009 0.0216 -0.0014 0.0010 -0.0050 0.0120 ( 38.42%) 0.6199* H 17 s(100.00%) -1.0000 -0.0003 3. (0.99555) BD ( 1) C 1 - H 18 ( 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 0.0006 0.0625 0.0142 0.5582 0.0017 0.6680 -0.0046 -0.0020 -0.0028 -0.0215 0.0092 -0.0094 ( 38.67%) 0.6219* H 18 s(100.00%) -1.0000 -0.0012 4. (0.99556) 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 0.0006 0.0547 0.0143 0.4565 0.0023 -0.7419 0.0041 -0.0013 0.0027 0.0196 0.0063 -0.0146 ( 38.68%) 0.6219* H 19 s(100.00%) -1.0000 -0.0012 5. (0.99253) BD ( 1) C 2 - C 3 ( 49.78%) 0.7056* C 2 s( 27.42%)p 2.65( 72.54%)d 0.00( 0.04%) 0.0002 0.5236 -0.0088 0.0011 0.6776 0.0029 -0.5148 -0.0028 0.0335 0.0001 -0.0168 0.0011 -0.0008 0.0048 -0.0098 ( 50.22%) 0.7087* C 3 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) 0.0002 0.5247 -0.0110 0.0012 -0.6777 -0.0026 0.5136 0.0002 -0.0330 0.0001 -0.0166 0.0010 -0.0007 0.0045 -0.0092 6. (0.99074) BD ( 1) C 2 - H 15 ( 61.48%) 0.7841* C 2 s( 22.75%)p 3.39( 77.18%)d 0.00( 0.07%) -0.0001 0.4769 0.0098 -0.0008 0.0248 -0.0046 0.4688 0.0065 -0.7424 0.0126 0.0008 -0.0011 -0.0206 -0.0068 0.0149 ( 38.52%) 0.6206* H 15 s(100.00%) 1.0000 0.0026 7. (0.99073) BD ( 1) C 2 - H 16 ( 61.46%) 0.7840* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0098 -0.0008 0.0327 -0.0048 0.5706 0.0046 0.6672 -0.0134 0.0012 0.0013 0.0225 -0.0099 0.0095 ( 38.54%) 0.6208* H 16 s(100.00%) 1.0000 0.0026 8. (0.99228) BD ( 1) C 3 - C 4 ( 50.01%) 0.7072* C 3 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) 0.0002 0.5244 -0.0116 0.0011 0.7337 0.0018 0.4301 0.0017 -0.0351 -0.0004 0.0153 -0.0012 -0.0006 0.0087 -0.0095 ( 49.99%) 0.7070* C 4 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0002 0.5248 -0.0114 0.0011 -0.7334 -0.0030 -0.4300 -0.0016 0.0361 -0.0000 0.0154 -0.0015 -0.0006 0.0082 -0.0094 9. (0.99073) BD ( 1) C 3 - H 13 ( 61.41%) 0.7836* C 3 s( 22.48%)p 3.44( 77.45%)d 0.00( 0.07%) 0.0001 -0.4741 -0.0095 0.0010 0.0267 0.0011 0.4712 0.0072 -0.7426 0.0106 -0.0007 0.0011 0.0208 0.0067 -0.0147 ( 38.59%) 0.6212* H 13 s(100.00%) -1.0000 -0.0033 10. (0.99069) BD ( 1) C 3 - H 14 ( 61.41%) 0.7836* C 3 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) 0.0001 -0.4743 -0.0096 0.0010 0.0347 0.0009 0.5727 0.0055 0.6670 -0.0115 -0.0012 -0.0013 -0.0226 0.0099 -0.0092 ( 38.59%) 0.6212* H 14 s(100.00%) -1.0000 -0.0030 11. (0.99279) BD ( 1) C 4 - C 5 ( 49.99%) 0.7071* C 4 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.04%) 0.0002 0.5218 -0.0108 0.0012 0.6778 0.0049 -0.5164 0.0018 0.0335 -0.0001 -0.0173 0.0014 -0.0006 0.0047 -0.0095 ( 50.01%) 0.7072* C 5 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0002 0.5259 -0.0075 0.0012 -0.6714 -0.0001 0.5203 0.0022 -0.0395 -0.0028 -0.0166 0.0015 0.0001 0.0047 -0.0098 12. (0.99066) BD ( 1) C 4 - H 11 ( 61.70%) 0.7855* C 4 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) -0.0001 0.4763 0.0091 -0.0010 0.0284 0.0024 0.4699 0.0072 -0.7420 0.0106 0.0009 -0.0016 -0.0205 -0.0067 0.0146 ( 38.30%) 0.6188* H 11 s(100.00%) 1.0000 0.0033 13. (0.99055) BD ( 1) C 4 - H 12 ( 61.47%) 0.7840* C 4 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) -0.0001 0.4748 0.0094 -0.0010 0.0373 0.0006 0.5713 0.0057 0.6677 -0.0121 0.0014 0.0018 0.0224 -0.0096 0.0094 ( 38.53%) 0.6207* H 12 s(100.00%) 1.0000 0.0031 14. (0.99637) BD ( 1) C 5 - C 6 ( 51.54%) 0.7179* C 5 s( 27.27%)p 2.67( 72.70%)d 0.00( 0.04%) 0.0001 0.5218 -0.0189 0.0000 0.7388 0.0181 0.4252 -0.0033 -0.0081 0.0001 0.0150 0.0003 -0.0000 0.0090 -0.0091 ( 48.46%) 0.6962* C 6 s( 35.99%)p 1.78( 63.97%)d 0.00( 0.03%) 0.0002 0.5999 -0.0045 0.0027 -0.6922 -0.0186 -0.3994 -0.0199 0.0195 -0.0020 0.0142 0.0007 -0.0045 0.0082 -0.0055 15. (0.99399) BD ( 1) C 5 - H 9 ( 60.23%) 0.7761* C 5 s( 22.14%)p 3.51( 77.78%)d 0.00( 0.08%) 0.0001 -0.4704 -0.0123 0.0006 0.0475 -0.0091 0.4802 0.0050 -0.7381 0.0115 -0.0023 0.0037 0.0224 0.0079 -0.0143 ( 39.77%) 0.6306* H 9 s(100.00%) -1.0000 -0.0011 16. (0.99135) BD ( 1) C 5 - H 10 ( 61.51%) 0.7843* C 5 s( 22.97%)p 3.35( 76.96%)d 0.00( 0.07%) 0.0001 -0.4792 -0.0102 0.0005 0.0216 -0.0042 0.5628 0.0009 0.6725 -0.0120 -0.0004 -0.0012 -0.0230 0.0095 -0.0089 ( 38.49%) 0.6204* H 10 s(100.00%) -1.0000 -0.0021 17. (0.99623) BD ( 1) C 6 - H 7 ( 60.84%) 0.7800* C 6 s( 31.75%)p 2.15( 68.19%)d 0.00( 0.05%) -0.0001 0.5635 0.0047 -0.0009 0.6946 0.0192 -0.3712 0.0081 -0.2475 -0.0047 -0.0180 -0.0090 0.0018 0.0098 -0.0047 ( 39.16%) 0.6258* H 7 s(100.00%) 1.0000 0.0056 18. (0.99627) BD ( 1) C 6 - H 8 ( 60.64%) 0.7787* C 6 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) -0.0001 0.5604 0.0080 -0.0009 0.0708 0.0204 0.7349 0.0168 0.3736 0.0011 0.0022 0.0032 0.0140 -0.0179 0.0001 ( 39.36%) 0.6274* H 8 s(100.00%) 1.0000 0.0061 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. (0.99967) 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. (0.99967) 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 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 24. (0.99974) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (0.97203) LP ( 1) C 6 s( 0.84%)p99.99( 99.16%)d 0.00( 0.00%) 0.0000 0.0912 0.0092 0.0005 -0.1774 0.0127 0.4011 -0.0237 -0.8921 0.0526 -0.0001 0.0003 -0.0009 0.0002 0.0005 26. (0.00101) RY*( 1) C 1 s( 1.82%)p46.48( 84.74%)d 7.37( 13.44%) 0.0000 -0.0083 0.1344 0.0101 -0.0127 -0.6262 0.0163 0.6728 -0.0011 -0.0476 0.2100 -0.0131 -0.0126 -0.2890 0.0801 27. (0.00066) RY*( 2) C 1 s( 0.00%)p 1.00( 76.49%)d 0.31( 23.51%) 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0036 0.0013 0.0649 0.0173 0.8720 0.0257 0.3209 0.3585 -0.0251 -0.0481 28. (0.00013) RY*( 3) C 1 s( 13.38%)p 6.42( 85.88%)d 0.06( 0.74%) -0.0000 -0.0104 0.3617 -0.0540 0.0177 -0.6641 0.0111 -0.6441 -0.0008 0.0490 -0.0380 0.0047 0.0101 0.0744 0.0167 29. (0.00006) RY*( 4) C 1 s( 77.72%)p 0.15( 11.79%)d 0.13( 10.49%) 30. (0.00000) RY*( 5) C 1 s( 97.82%)p 0.02( 2.18%)d 0.00( 0.01%) 31. (0.00000) RY*( 6) C 1 s( 3.12%)p 1.97( 6.17%)d29.03( 90.71%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p99.99( 11.90%)d99.99( 88.08%) 33. (0.00000) RY*( 8) C 1 s( 0.03%)p99.99( 11.45%)d99.99( 88.52%) 34. (0.00000) RY*( 9) C 1 s( 6.08%)p 1.45( 8.79%)d14.01( 85.13%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p52.04( 0.84%)d99.99( 99.15%) 36. (0.00139) RY*( 1) C 2 s( 0.00%)p 1.00( 86.80%)d 0.15( 13.20%) 0.0000 -0.0000 0.0029 0.0004 -0.0002 -0.0107 -0.0021 -0.0715 -0.0283 -0.9284 0.0019 0.0130 0.3592 -0.0288 -0.0445 37. (0.00102) RY*( 2) C 2 s( 7.01%)p11.66( 81.79%)d 1.60( 11.20%) -0.0000 -0.0025 0.2624 0.0356 -0.0005 -0.7188 -0.0097 -0.5464 0.0010 0.0506 -0.1028 0.0108 -0.0161 -0.3074 0.0807 38. (0.00049) RY*( 3) C 2 s( 4.68%)p16.05( 75.13%)d 4.31( 20.18%) -0.0000 0.0104 0.2137 0.0325 -0.0072 0.6443 -0.0096 -0.5784 0.0008 0.0382 0.2648 -0.0152 -0.0141 -0.3455 0.1090 39. (0.00013) RY*( 4) C 2 s( 0.02%)p 0.53( 0.01%)d99.99( 99.98%) -0.0000 -0.0000 0.0127 0.0001 -0.0001 0.0010 -0.0004 0.0084 -0.0004 -0.0035 0.0701 0.9964 -0.0437 0.0061 -0.0027 40. (0.00010) RY*( 5) C 2 s( 70.09%)p 0.34( 23.96%)d 0.08( 5.95%) 41. (0.00005) RY*( 6) C 2 s( 24.74%)p 0.44( 10.96%)d 2.60( 64.29%) 42. (0.00003) RY*( 7) C 2 s( 2.75%)p 2.19( 6.02%)d33.15( 91.23%) 43. (0.00000) RY*( 8) C 2 s( 0.02%)p99.99( 13.07%)d99.99( 86.91%) 44. (0.00000) RY*( 9) C 2 s( 89.66%)p 0.03( 2.25%)d 0.09( 8.09%) 45. (0.00000) RY*(10) C 2 s( 0.99%)p 0.27( 0.27%)d99.99( 98.74%) 46. (0.00154) RY*( 1) C 3 s( 0.00%)p 1.00( 87.56%)d 0.14( 12.43%) 0.0000 -0.0001 0.0060 0.0007 -0.0004 -0.0375 -0.0018 -0.0536 -0.0255 -0.9331 0.0024 -0.0211 -0.3485 0.0217 0.0447 47. (0.00119) RY*( 2) C 3 s( 0.99%)p95.06( 94.33%)d 4.72( 4.68%) -0.0000 0.0017 0.0991 0.0100 0.0019 0.9698 0.0020 0.0384 -0.0010 -0.0362 -0.2021 0.0110 -0.0158 -0.0727 0.0178 48. (0.00096) RY*( 3) C 3 s( 16.57%)p 4.07( 67.49%)d 0.96( 15.94%) -0.0000 0.0046 0.4047 0.0438 -0.0005 -0.0898 0.0102 0.8155 -0.0001 -0.0426 0.0778 0.0021 -0.0049 -0.3782 0.1013 49. (0.00013) RY*( 4) C 3 s( 1.50%)p 0.31( 0.46%)d65.57( 98.05%) -0.0000 -0.0000 0.1223 0.0005 0.0003 -0.0068 0.0031 -0.0667 -0.0005 0.0087 0.0693 0.9853 -0.0685 0.0090 0.0022 50. (0.00010) RY*( 5) C 3 s( 78.58%)p 0.24( 19.02%)d 0.03( 2.40%) -0.0000 0.0002 0.8860 0.0292 0.0025 -0.0734 0.0216 -0.4286 -0.0010 0.0247 -0.0254 -0.1358 0.0387 0.0458 0.0369 51. (0.00007) RY*( 6) C 3 s( 8.11%)p 1.58( 12.80%)d 9.76( 79.09%) 52. (0.00002) RY*( 7) C 3 s( 0.06%)p74.51( 4.56%)d99.99( 95.38%) 53. (0.00000) RY*( 8) C 3 s( 0.08%)p99.99( 12.35%)d99.99( 87.57%) 54. (0.00000) RY*( 9) C 3 s( 93.50%)p 0.02( 1.44%)d 0.05( 5.06%) 55. (0.00000) RY*(10) C 3 s( 0.57%)p 0.45( 0.25%)d99.99( 99.18%) 56. (0.00145) RY*( 1) C 4 s( 0.02%)p99.99( 87.33%)d99.99( 12.65%) -0.0000 0.0007 0.0134 0.0023 0.0002 -0.0702 0.0019 0.0373 0.0258 0.9308 -0.0189 -0.0345 -0.3501 0.0138 0.0468 57. (0.00126) RY*( 2) C 4 s( 1.19%)p79.53( 94.50%)d 3.63( 4.31%) -0.0000 0.0041 0.1074 0.0180 0.0018 -0.9300 -0.0024 -0.2764 -0.0026 -0.0606 -0.1534 0.0168 0.0050 -0.1356 0.0301 58. (0.00097) RY*( 3) C 4 s( 11.70%)p 6.30( 73.73%)d 1.25( 14.58%) -0.0000 0.0048 0.3394 0.0420 0.0020 0.3043 -0.0090 -0.8016 0.0011 0.0451 0.1424 -0.0062 -0.0208 -0.3401 0.0966 59. (0.00017) RY*( 4) C 4 s( 67.90%)p 0.28( 19.23%)d 0.19( 12.86%) -0.0000 -0.0008 0.8240 0.0085 -0.0069 0.0236 -0.0245 0.4353 -0.0032 0.0401 -0.1520 -0.0906 0.1984 -0.2269 0.0803 60. (0.00012) RY*( 5) C 4 s( 0.95%)p 0.36( 0.34%)d99.99( 98.71%) -0.0000 -0.0002 0.0975 0.0021 -0.0013 0.0057 -0.0030 0.0573 0.0001 0.0088 0.0534 0.9895 -0.0674 -0.0191 0.0125 61. (0.00006) RY*( 6) C 4 s( 19.97%)p 0.25( 5.08%)d 3.75( 74.95%) 62. (0.00002) RY*( 7) C 4 s( 3.44%)p 2.01( 6.91%)d26.03( 89.65%) 63. (0.00001) RY*( 8) C 4 s( 1.15%)p10.20( 11.70%)d76.02( 87.16%) 64. (0.00000) RY*( 9) C 4 s( 93.15%)p 0.01( 1.25%)d 0.06( 5.60%) 65. (0.00000) RY*(10) C 4 s( 0.49%)p 0.39( 0.19%)d99.99( 99.31%) 66. (0.00162) RY*( 1) C 5 s( 0.01%)p 1.00( 87.91%)d 0.14( 12.08%) 0.0000 0.0094 0.0032 0.0001 0.0047 -0.4918 0.0023 0.3081 0.0259 0.7360 0.0521 0.0924 0.3282 -0.0325 -0.0286 67. (0.00112) RY*( 2) C 5 s( 4.53%)p17.79( 80.56%)d 3.29( 14.92%) -0.0000 -0.0069 0.2089 0.0398 -0.0018 0.6036 0.0104 0.6479 0.0000 0.1464 -0.0204 -0.1083 -0.0282 -0.3583 0.0886 68. (0.00066) RY*( 3) C 5 s( 6.13%)p 5.88( 36.03%)d 9.44( 57.84%) -0.0000 0.0091 0.2474 -0.0005 0.0046 -0.5257 0.0130 0.2047 -0.0197 -0.2037 0.3229 -0.3576 -0.4948 -0.2979 0.1127 69. (0.00046) RY*( 4) C 5 s( 0.55%)p93.29( 51.01%)d88.61( 48.45%) 0.0000 -0.0049 0.0675 -0.0297 -0.0075 0.2434 0.0059 -0.4851 0.0010 0.4642 0.0828 -0.6887 -0.0448 -0.0358 -0.0069 70. (0.00012) RY*( 5) C 5 s( 77.80%)p 0.10( 7.95%)d 0.18( 14.25%) -0.0000 0.0024 0.8818 -0.0201 0.0136 -0.0450 0.0236 -0.2770 0.0028 -0.0022 -0.2179 0.2351 0.1488 -0.1235 0.0475 71. (0.00004) RY*( 6) C 5 s( 22.92%)p 0.32( 7.23%)d 3.05( 69.85%) 72. (0.00003) RY*( 7) C 5 s( 0.68%)p21.56( 14.67%)d99.99( 84.65%) 73. (0.00000) RY*( 8) C 5 s( 1.50%)p 8.02( 11.99%)d57.85( 86.51%) 74. (0.00000) RY*( 9) C 5 s( 85.29%)p 0.03( 2.86%)d 0.14( 11.85%) 75. (0.00000) RY*(10) C 5 s( 0.55%)p 0.11( 0.06%)d99.99( 99.39%) 76. (0.00171) RY*( 1) C 6 s( 1.20%)p76.50( 91.80%)d 5.84( 7.00%) 0.0000 -0.0043 0.1094 0.0039 0.0137 0.2514 -0.0231 -0.4075 0.0509 0.8279 0.0705 -0.1694 -0.1559 -0.1053 0.0314 77. (0.00087) RY*( 2) C 6 s( 1.36%)p60.30( 81.93%)d12.30( 16.71%) -0.0000 -0.0063 0.1163 0.0036 0.0002 0.5163 -0.0048 -0.5864 -0.0058 -0.4570 0.1947 0.1521 0.1449 -0.2893 0.0375 78. (0.00012) RY*( 3) C 6 s( 17.62%)p 4.63( 81.49%)d 0.05( 0.89%) -0.0000 -0.0109 0.4158 -0.0566 -0.0349 0.6740 -0.0223 0.5975 -0.0037 0.0431 -0.0235 -0.0483 0.0380 0.0675 -0.0080 79. (0.00008) RY*( 4) C 6 s( 76.38%)p 0.21( 16.35%)d 0.10( 7.26%) 80. (0.00000) RY*( 5) C 6 s( 97.77%)p 0.02( 1.90%)d 0.00( 0.33%) 81. (0.00000) RY*( 6) C 6 s( 1.13%)p 5.16( 5.83%)d82.34( 93.04%) 82. (0.00000) RY*( 7) C 6 s( 0.14%)p38.07( 5.50%)d99.99( 94.35%) 83. (0.00000) RY*( 8) C 6 s( 1.48%)p 3.51( 5.20%)d63.06( 93.32%) 84. (0.00000) RY*( 9) C 6 s( 1.94%)p 5.01( 9.71%)d45.61( 88.35%) 85. (0.00000) RY*(10) C 6 s( 0.98%)p 0.43( 0.42%)d99.99( 98.60%) 86. (0.00028) RY*( 1) H 7 s(100.00%) -0.0056 1.0000 87. (0.00038) RY*( 1) H 8 s(100.00%) -0.0061 1.0000 88. (0.00146) RY*( 1) H 9 s(100.00%) -0.0011 1.0000 89. (0.00090) RY*( 1) H 10 s(100.00%) -0.0021 1.0000 90. (0.00111) RY*( 1) H 11 s(100.00%) -0.0033 1.0000 91. (0.00089) RY*( 1) H 12 s(100.00%) -0.0031 1.0000 92. (0.00092) RY*( 1) H 13 s(100.00%) -0.0033 1.0000 93. (0.00088) RY*( 1) H 14 s(100.00%) -0.0030 1.0000 94. (0.00082) RY*( 1) H 15 s(100.00%) -0.0026 1.0000 95. (0.00082) RY*( 1) H 16 s(100.00%) -0.0026 1.0000 96. (0.00041) 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. (0.00329) BD*( 1) C 1 - C 2 ( 50.25%) 0.7088* C 1 s( 28.48%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0003 0.5335 -0.0103 0.0019 0.7299 0.0002 0.4251 0.0125 -0.0347 -0.0009 0.0145 -0.0012 -0.0007 0.0086 -0.0097 ( 49.75%) -0.7054* C 2 s( 27.13%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0001 0.5206 -0.0140 0.0008 -0.7338 -0.0126 -0.4341 0.0071 0.0355 -0.0004 0.0155 -0.0013 -0.0007 0.0081 -0.0093 100. (0.00249) BD*( 1) C 1 - H 17 ( 38.42%) 0.6199* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) 0.0000 0.4903 0.0009 -0.0006 -0.6777 -0.0026 0.5462 -0.0122 -0.0356 0.0009 -0.0216 0.0014 -0.0010 0.0050 -0.0120 ( 61.58%) -0.7847* H 17 s(100.00%) 1.0000 0.0003 101. (0.00402) BD*( 1) C 1 - H 18 ( 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 -0.0006 -0.0625 -0.0142 -0.5582 -0.0017 -0.6680 0.0046 0.0020 0.0028 0.0215 -0.0092 0.0094 ( 61.33%) -0.7831* H 18 s(100.00%) 1.0000 0.0012 102. (0.00402) 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 -0.0006 -0.0547 -0.0143 -0.4565 -0.0023 0.7419 -0.0041 0.0013 -0.0027 -0.0196 -0.0063 0.0146 ( 61.32%) -0.7831* H 19 s(100.00%) 1.0000 0.0012 103. (0.00663) BD*( 1) C 2 - C 3 ( 50.22%) 0.7087* C 2 s( 27.42%)p 2.65( 72.54%)d 0.00( 0.04%) 0.0002 0.5236 -0.0088 0.0011 0.6776 0.0029 -0.5148 -0.0028 0.0335 0.0001 -0.0168 0.0011 -0.0008 0.0048 -0.0098 ( 49.78%) -0.7056* C 3 s( 27.54%)p 2.63( 72.42%)d 0.00( 0.04%) 0.0002 0.5247 -0.0110 0.0012 -0.6777 -0.0026 0.5136 0.0002 -0.0330 0.0001 -0.0166 0.0010 -0.0007 0.0045 -0.0092 104. (0.00728) BD*( 1) C 2 - H 15 ( 38.52%) 0.6206* C 2 s( 22.75%)p 3.39( 77.18%)d 0.00( 0.07%) 0.0001 -0.4769 -0.0098 0.0008 -0.0248 0.0046 -0.4688 -0.0065 0.7424 -0.0126 -0.0008 0.0011 0.0206 0.0068 -0.0149 ( 61.48%) -0.7841* H 15 s(100.00%) -1.0000 -0.0026 105. (0.00728) BD*( 1) C 2 - H 16 ( 38.54%) 0.6208* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0098 0.0008 -0.0327 0.0048 -0.5706 -0.0046 -0.6672 0.0134 -0.0012 -0.0013 -0.0225 0.0099 -0.0095 ( 61.46%) -0.7840* H 16 s(100.00%) -1.0000 -0.0026 106. (0.00634) BD*( 1) C 3 - C 4 ( 49.99%) 0.7070* C 3 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) -0.0002 -0.5244 0.0116 -0.0011 -0.7337 -0.0018 -0.4301 -0.0017 0.0351 0.0004 -0.0153 0.0012 0.0006 -0.0087 0.0095 ( 50.01%) -0.7072* C 4 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) -0.0002 -0.5248 0.0114 -0.0011 0.7334 0.0030 0.4300 0.0016 -0.0361 0.0000 -0.0154 0.0015 0.0006 -0.0082 0.0094 107. (0.00790) BD*( 1) C 3 - H 13 ( 38.59%) 0.6212* C 3 s( 22.48%)p 3.44( 77.45%)d 0.00( 0.07%) -0.0001 0.4741 0.0095 -0.0010 -0.0267 -0.0011 -0.4712 -0.0072 0.7426 -0.0106 0.0007 -0.0011 -0.0208 -0.0067 0.0147 ( 61.41%) -0.7836* H 13 s(100.00%) 1.0000 0.0033 108. (0.00779) BD*( 1) C 3 - H 14 ( 38.59%) 0.6212* C 3 s( 22.50%)p 3.44( 77.43%)d 0.00( 0.07%) -0.0001 0.4743 0.0096 -0.0010 -0.0347 -0.0009 -0.5727 -0.0055 -0.6670 0.0115 0.0012 0.0013 0.0226 -0.0099 0.0092 ( 61.41%) -0.7836* H 14 s(100.00%) 1.0000 0.0030 109. (0.00937) BD*( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.04%) 0.0002 0.5218 -0.0108 0.0012 0.6778 0.0049 -0.5164 0.0018 0.0335 -0.0001 -0.0173 0.0014 -0.0006 0.0047 -0.0095 ( 49.99%) -0.7071* C 5 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0002 0.5259 -0.0075 0.0012 -0.6714 -0.0001 0.5203 0.0022 -0.0395 -0.0028 -0.0166 0.0015 0.0001 0.0047 -0.0098 110. (0.00808) BD*( 1) C 4 - H 11 ( 38.30%) 0.6188* C 4 s( 22.70%)p 3.40( 77.23%)d 0.00( 0.07%) 0.0001 -0.4763 -0.0091 0.0010 -0.0284 -0.0024 -0.4699 -0.0072 0.7420 -0.0106 -0.0009 0.0016 0.0205 0.0067 -0.0146 ( 61.70%) -0.7855* H 11 s(100.00%) -1.0000 -0.0033 111. (0.00780) BD*( 1) C 4 - H 12 ( 38.53%) 0.6207* C 4 s( 22.55%)p 3.43( 77.38%)d 0.00( 0.07%) 0.0001 -0.4748 -0.0094 0.0010 -0.0373 -0.0006 -0.5713 -0.0057 -0.6677 0.0121 -0.0014 -0.0018 -0.0224 0.0096 -0.0094 ( 61.47%) -0.7840* H 12 s(100.00%) -1.0000 -0.0031 112. (0.00288) BD*( 1) C 5 - C 6 ( 48.46%) 0.6962* C 5 s( 27.27%)p 2.67( 72.70%)d 0.00( 0.04%) -0.0001 -0.5218 0.0189 -0.0000 -0.7388 -0.0181 -0.4252 0.0033 0.0081 -0.0001 -0.0150 -0.0003 0.0000 -0.0090 0.0091 ( 51.54%) -0.7179* C 6 s( 35.99%)p 1.78( 63.97%)d 0.00( 0.03%) -0.0002 -0.5999 0.0045 -0.0027 0.6922 0.0186 0.3994 0.0199 -0.0195 0.0020 -0.0142 -0.0007 0.0045 -0.0082 0.0055 113. (0.02144) BD*( 1) C 5 - H 9 ( 39.77%) 0.6306* C 5 s( 22.14%)p 3.51( 77.78%)d 0.00( 0.08%) -0.0001 0.4704 0.0123 -0.0006 -0.0475 0.0091 -0.4802 -0.0050 0.7381 -0.0115 0.0023 -0.0037 -0.0224 -0.0079 0.0143 ( 60.23%) -0.7761* H 9 s(100.00%) 1.0000 0.0011 114. (0.01020) BD*( 1) C 5 - H 10 ( 38.49%) 0.6204* C 5 s( 22.97%)p 3.35( 76.96%)d 0.00( 0.07%) -0.0001 0.4792 0.0102 -0.0005 -0.0216 0.0042 -0.5628 -0.0009 -0.6725 0.0120 0.0004 0.0012 0.0230 -0.0095 0.0089 ( 61.51%) -0.7843* H 10 s(100.00%) 1.0000 0.0021 115. (0.00203) BD*( 1) C 6 - H 7 ( 39.16%) 0.6258* C 6 s( 31.75%)p 2.15( 68.19%)d 0.00( 0.05%) 0.0001 -0.5635 -0.0047 0.0009 -0.6946 -0.0192 0.3712 -0.0081 0.2475 0.0047 0.0180 0.0090 -0.0018 -0.0098 0.0047 ( 60.84%) -0.7800* H 7 s(100.00%) -1.0000 -0.0056 116. (0.00328) BD*( 1) C 6 - H 8 ( 39.36%) 0.6274* C 6 s( 31.41%)p 2.18( 68.54%)d 0.00( 0.05%) 0.0001 -0.5604 -0.0080 0.0009 -0.0708 -0.0204 -0.7349 -0.0168 -0.3736 -0.0011 -0.0022 -0.0032 -0.0140 0.0179 -0.0001 ( 60.64%) -0.7787* H 8 s(100.00%) -1.0000 -0.0061 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 87.7 323.4 -- -- -- 92.8 142.1 1.4 14. BD ( 1) C 5 - C 6 90.8 29.5 -- -- -- 88.8 210.5 1.1 15. BD ( 1) C 5 - H 9 34.1 263.3 33.8 265.5 1.3 -- -- -- 17. BD ( 1) C 6 - H 7 108.2 332.3 107.5 333.0 1.0 -- -- -- 18. BD ( 1) C 6 - H 8 64.2 84.6 63.7 83.1 1.5 -- -- -- 25. LP ( 1) C 6 -- -- 153.9 113.6 -- -- -- -- 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 0.31 1.63 0.028 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 0.34 0.98 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 1.02 0.99 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 0.026 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 / 58. RY*( 3) C 4 0.50 1.58 0.036 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 1 - C 2 0.27 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 0.25 1.03 0.020 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.36 0.98 0.024 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 0.96 0.97 0.039 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 0.29 1.58 0.027 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 0.31 1.58 0.028 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 0.045 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.45 1.53 0.033 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 0.46 1.54 0.034 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 0.33 0.98 0.023 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.27 1.03 0.021 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 14 0.27 1.03 0.021 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 4 - C 5 0.29 0.98 0.021 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - H 11 0.27 1.04 0.021 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - H 12 0.28 1.03 0.021 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 5 - C 6 0.97 1.02 0.040 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.30 1.55 0.027 9. BD ( 1) C 3 - H 13 / 56. RY*( 1) C 4 0.30 1.57 0.027 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.34 0.93 0.045 9. BD ( 1) C 3 - H 13 /110. BD*( 1) C 4 - H 11 1.36 0.93 0.045 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 0.34 1.57 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 1.37 0.93 0.045 11. BD ( 1) C 4 - C 5 / 48. RY*( 3) C 3 0.43 1.63 0.034 11. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 0.35 1.75 0.031 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.95 0.98 0.039 11. BD ( 1) C 4 - C 5 /106. BD*( 1) C 3 - C 4 0.35 0.99 0.023 11. BD ( 1) C 4 - C 5 /110. BD*( 1) C 4 - H 11 0.26 1.04 0.021 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 12 0.26 1.03 0.021 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - C 6 0.34 1.02 0.023 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - H 10 0.26 1.03 0.021 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - H 7 0.73 1.06 0.035 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 0.33 1.57 0.029 12. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 0.38 1.50 0.030 12. BD ( 1) C 4 - H 11 /107. BD*( 1) C 3 - H 13 1.37 0.93 0.045 12. BD ( 1) C 4 - H 11 /113. BD*( 1) C 5 - H 9 1.35 0.91 0.044 13. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.31 1.58 0.028 13. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 1.37 0.93 0.045 13. BD ( 1) C 4 - H 12 /114. BD*( 1) C 5 - H 10 1.40 0.93 0.046 14. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 0.38 1.43 0.029 14. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 0.98 1.03 0.040 14. BD ( 1) C 5 - C 6 /109. BD*( 1) C 4 - C 5 0.36 1.02 0.024 14. BD ( 1) C 5 - C 6 /114. BD*( 1) C 5 - H 10 0.25 1.07 0.021 15. BD ( 1) C 5 - H 9 / 56. RY*( 1) C 4 0.29 1.58 0.027 15. BD ( 1) C 5 - H 9 / 76. RY*( 1) C 6 0.60 1.14 0.033 15. BD ( 1) C 5 - H 9 /110. BD*( 1) C 4 - H 11 1.39 0.94 0.046 16. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 0.26 1.58 0.026 16. BD ( 1) C 5 - H 10 / 77. RY*( 2) C 6 0.29 1.65 0.028 16. BD ( 1) C 5 - H 10 /111. BD*( 1) C 4 - H 12 1.31 0.94 0.044 16. BD ( 1) C 5 - H 10 /116. BD*( 1) C 6 - H 8 1.26 0.96 0.044 17. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.27 0.92 0.043 18. BD ( 1) C 6 - H 8 / 66. RY*( 1) C 5 0.55 1.54 0.037 18. BD ( 1) C 6 - H 8 /114. BD*( 1) C 5 - H 10 1.02 0.97 0.040 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.37 11.00 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 0.38 10.89 0.081 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.33 11.01 0.076 21. CR ( 1) C 3 / 40. RY*( 5) C 2 0.28 11.26 0.070 21. CR ( 1) C 3 / 57. RY*( 2) C 4 0.48 10.85 0.091 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.39 10.89 0.082 22. CR ( 1) C 4 / 50. RY*( 5) C 3 0.26 11.32 0.069 23. CR ( 1) C 5 / 78. RY*( 3) C 6 0.57 10.72 0.098 24. CR ( 1) C 6 / 67. RY*( 2) C 5 0.41 11.03 0.085 24. CR ( 1) C 6 / 70. RY*( 5) C 5 0.26 11.45 0.070 24. CR ( 1) C 6 / 86. RY*( 1) H 7 0.26 10.68 0.067 24. CR ( 1) C 6 / 87. RY*( 1) H 8 0.26 10.70 0.067 25. LP ( 1) C 6 / 68. RY*( 3) C 5 0.44 1.79 0.036 25. LP ( 1) C 6 /109. BD*( 1) C 4 - C 5 1.09 0.60 0.033 25. LP ( 1) C 6 /113. BD*( 1) C 5 - H 9 5.45 0.63 0.074 25. LP ( 1) C 6 /114. BD*( 1) C 5 - H 10 1.13 0.65 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99541 -0.57909 106(v),103(g),48(v),100(g) 105(g),104(g) 2. BD ( 1) C 1 - H 17 0.99525 -0.48422 103(v) 3. BD ( 1) C 1 - H 18 0.99555 -0.48360 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99556 -0.48362 104(v),36(v) 5. BD ( 1) C 2 - C 3 0.99253 -0.57564 109(v),100(v),58(v),26(v) 106(g),99(g),107(g),108(g) 105(g),104(g) 6. BD ( 1) C 2 - H 15 0.99074 -0.47537 102(v),107(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99073 -0.47541 101(v),108(v),46(v),27(v) 8. BD ( 1) C 3 - C 4 0.99228 -0.57694 112(v),99(v),67(v),37(v) 103(g),109(g),111(g),107(g) 110(g),108(g) 9. BD ( 1) C 3 - H 13 0.99073 -0.47514 110(v),104(v),36(v),56(v) 10. BD ( 1) C 3 - H 14 0.99069 -0.47505 111(v),105(v),56(v),36(v) 11. BD ( 1) C 4 - C 5 0.99279 -0.57781 103(v),115(v),48(v),77(v) 106(g),112(g),114(g),111(g) 110(g) 12. BD ( 1) C 4 - H 11 0.99066 -0.47499 113(v),107(v),66(v),46(v) 13. BD ( 1) C 4 - H 12 0.99055 -0.47596 114(v),108(v),46(v) 14. BD ( 1) C 5 - C 6 0.99637 -0.62323 106(v),57(v),109(g),114(g) 15. BD ( 1) C 5 - H 9 0.99399 -0.48124 110(v),76(v),56(v) 16. BD ( 1) C 5 - H 10 0.99135 -0.48215 111(v),116(v),77(v),56(v) 17. BD ( 1) C 6 - H 7 0.99623 -0.52076 109(v) 18. BD ( 1) C 6 - H 8 0.99627 -0.51985 114(v),66(v) 19. CR ( 1) C 1 0.99973 -10.04173 37(v) 20. CR ( 1) C 2 0.99968 -10.04255 28(v),47(v) 21. CR ( 1) C 3 0.99967 -10.03865 57(v),38(v),40(v) 22. CR ( 1) C 4 0.99967 -10.04084 47(v),50(v) 23. CR ( 1) C 5 0.99967 -10.04767 78(v) 24. CR ( 1) C 6 0.99974 -10.06664 67(v),70(v),86(v),87(v) 25. LP ( 1) C 6 0.97203 -0.20095 113(v),114(v),109(v),68(v) 26. RY*( 1) C 1 0.00101 0.94063 27. RY*( 2) C 1 0.00066 1.01796 28. RY*( 3) C 1 0.00013 0.66950 29. RY*( 4) C 1 0.00006 1.48866 30. RY*( 5) C 1 0.00000 3.97166 31. RY*( 6) C 1 0.00000 2.08069 32. RY*( 7) C 1 0.00000 1.73200 33. RY*( 8) C 1 0.00000 1.92831 34. RY*( 9) C 1 0.00000 1.82399 35. RY*( 10) C 1 0.00000 2.06847 36. RY*( 1) C 2 0.00139 1.07387 37. RY*( 2) C 2 0.00102 0.95420 38. RY*( 3) C 2 0.00049 0.97369 39. RY*( 4) C 2 0.00013 1.88026 40. RY*( 5) C 2 0.00010 1.22599 41. RY*( 6) C 2 0.00005 2.08200 42. RY*( 7) C 2 0.00003 2.20767 43. RY*( 8) C 2 0.00000 1.94865 44. RY*( 9) C 2 0.00000 3.96173 45. RY*( 10) C 2 0.00000 2.03613 46. RY*( 1) C 3 0.00154 1.09967 47. RY*( 2) C 3 0.00119 0.85218 48. RY*( 3) C 3 0.00096 1.04996 49. RY*( 4) C 3 0.00013 1.87788 50. RY*( 5) C 3 0.00010 1.28308 51. RY*( 6) C 3 0.00007 2.07777 52. RY*( 7) C 3 0.00002 2.21227 53. RY*( 8) C 3 0.00000 1.96161 54. RY*( 9) C 3 0.00000 4.08482 55. RY*( 10) C 3 0.00000 2.04677 56. RY*( 1) C 4 0.00145 1.09533 57. RY*( 2) C 4 0.00126 0.80949 58. RY*( 3) C 4 0.00097 1.00382 59. RY*( 4) C 4 0.00017 1.33819 60. RY*( 5) C 4 0.00012 1.88071 61. RY*( 6) C 4 0.00006 2.15398 62. RY*( 7) C 4 0.00002 2.13574 63. RY*( 8) C 4 0.00001 1.98045 64. RY*( 9) C 4 0.00000 4.05291 65. RY*( 10) C 4 0.00000 2.04685 66. RY*( 1) C 5 0.00162 1.02478 67. RY*( 2) C 5 0.00112 0.96794 68. RY*( 3) C 5 0.00066 1.58771 69. RY*( 4) C 5 0.00046 1.23905 70. RY*( 5) C 5 0.00012 1.38730 71. RY*( 6) C 5 0.00004 2.25454 72. RY*( 7) C 5 0.00003 1.91904 73. RY*( 8) C 5 0.00000 2.02111 74. RY*( 9) C 5 0.00000 3.90352 75. RY*( 10) C 5 0.00000 2.06500 76. RY*( 1) C 6 0.00171 0.65472 77. RY*( 2) C 6 0.00087 1.16863 78. RY*( 3) C 6 0.00012 0.67551 79. RY*( 4) C 6 0.00008 1.02581 80. RY*( 5) C 6 0.00000 3.97960 81. RY*( 6) C 6 0.00000 2.05024 82. RY*( 7) C 6 0.00000 1.83860 83. RY*( 8) C 6 0.00000 1.87364 84. RY*( 9) C 6 0.00000 1.91694 85. RY*( 10) C 6 0.00000 1.91753 86. RY*( 1) H 7 0.00028 0.61217 87. RY*( 1) H 8 0.00038 0.63060 88. RY*( 1) H 9 0.00146 0.67457 89. RY*( 1) H 10 0.00090 0.66177 90. RY*( 1) H 11 0.00111 0.67139 91. RY*( 1) H 12 0.00089 0.68087 92. RY*( 1) H 13 0.00092 0.68094 93. RY*( 1) H 14 0.00088 0.67992 94. RY*( 1) H 15 0.00082 0.67065 95. RY*( 1) H 16 0.00082 0.67064 96. RY*( 1) H 17 0.00041 0.65076 97. RY*( 1) H 18 0.00055 0.66311 98. RY*( 1) H 19 0.00055 0.66307 99. BD*( 1) C 1 - C 2 0.00329 0.40238 100. BD*( 1) C 1 - H 17 0.00249 0.46335 101. BD*( 1) C 1 - H 18 0.00402 0.45747 102. BD*( 1) C 1 - H 19 0.00402 0.45743 103. BD*( 1) C 2 - C 3 0.00663 0.40498 104. BD*( 1) C 2 - H 15 0.00728 0.45802 105. BD*( 1) C 2 - H 16 0.00728 0.45767 106. BD*( 1) C 3 - C 4 0.00634 0.40899 107. BD*( 1) C 3 - H 13 0.00790 0.45230 108. BD*( 1) C 3 - H 14 0.00779 0.45261 109. BD*( 1) C 4 - C 5 0.00937 0.39865 110. BD*( 1) C 4 - H 11 0.00808 0.45863 111. BD*( 1) C 4 - H 12 0.00780 0.45318 112. BD*( 1) C 5 - C 6 0.00288 0.44201 113. BD*( 1) C 5 - H 9 0.02144 0.43065 114. BD*( 1) C 5 - H 10 0.01020 0.45146 115. BD*( 1) C 6 - H 7 0.00203 0.48590 116. BD*( 1) C 6 - H 8 0.00328 0.48036 ------------------------------- Total Lewis 24.84787 ( 99.3915%) Valence non-Lewis 0.12212 ( 0.4885%) Rydberg non-Lewis 0.03001 ( 0.1200%) ------------------------------- 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 -10.04197 2 C 1 S Val( 2S) 0.55078 -0.24757 3 C 1 S Ryd( 3S) 0.00016 1.27323 4 C 1 S Ryd( 4S) 0.00001 4.24043 5 C 1 px Val( 2p) 0.56326 -0.06382 6 C 1 px Ryd( 3p) 0.00069 0.62094 7 C 1 py Val( 2p) 0.60006 -0.06889 8 C 1 py Ryd( 3p) 0.00068 0.64516 9 C 1 pz Val( 2p) 0.61872 -0.07196 10 C 1 pz Ryd( 3p) 0.00052 0.65099 11 C 1 dxy Ryd( 3d) 0.00045 2.22761 12 C 1 dxz Ryd( 3d) 0.00008 1.83371 13 C 1 dyz Ryd( 3d) 0.00059 2.19205 14 C 1 dx2y2 Ryd( 3d) 0.00022 1.94501 15 C 1 dz2 Ryd( 3d) 0.00033 2.10891 16 C 2 S Cor( 1S) 0.99968 -10.04273 17 C 2 S Val( 2S) 0.51742 -0.22658 18 C 2 S Ryd( 3S) 0.00041 1.38969 19 C 2 S Ryd( 4S) 0.00001 4.29805 20 C 2 px Val( 2p) 0.51498 -0.05674 21 C 2 px Ryd( 3p) 0.00085 0.68851 22 C 2 py Val( 2p) 0.57131 -0.06387 23 C 2 py Ryd( 3p) 0.00057 0.64189 24 C 2 pz Val( 2p) 0.61757 -0.06954 25 C 2 pz Ryd( 3p) 0.00133 0.80247 26 C 2 dxy Ryd( 3d) 0.00033 2.29280 27 C 2 dxz Ryd( 3d) 0.00013 1.88372 28 C 2 dyz Ryd( 3d) 0.00071 2.21451 29 C 2 dx2y2 Ryd( 3d) 0.00030 2.01547 30 C 2 dz2 Ryd( 3d) 0.00030 2.13411 31 C 3 S Cor( 1S) 0.99967 -10.03882 32 C 3 S Val( 2S) 0.51571 -0.22295 33 C 3 S Ryd( 3S) 0.00047 1.41269 34 C 3 S Ryd( 4S) 0.00001 4.29447 35 C 3 px Val( 2p) 0.51642 -0.05635 36 C 3 px Ryd( 3p) 0.00111 0.75152 37 C 3 py Val( 2p) 0.57219 -0.06441 38 C 3 py Ryd( 3p) 0.00073 0.67909 39 C 3 pz Val( 2p) 0.61676 -0.07106 40 C 3 pz Ryd( 3p) 0.00141 0.84278 41 C 3 dxy Ryd( 3d) 0.00033 2.30292 42 C 3 dxz Ryd( 3d) 0.00013 1.89347 43 C 3 dyz Ryd( 3d) 0.00072 2.21401 44 C 3 dx2y2 Ryd( 3d) 0.00031 2.02580 45 C 3 dz2 Ryd( 3d) 0.00028 2.14635 46 C 4 S Cor( 1S) 0.99966 -10.04068 47 C 4 S Val( 2S) 0.51475 -0.22252 48 C 4 S Ryd( 3S) 0.00044 1.40748 49 C 4 S Ryd( 4S) 0.00001 4.29111 50 C 4 px Val( 2p) 0.50985 -0.05568 51 C 4 px Ryd( 3p) 0.00112 0.73523 52 C 4 py Val( 2p) 0.56928 -0.06369 53 C 4 py Ryd( 3p) 0.00075 0.67439 54 C 4 pz Val( 2p) 0.61807 -0.07068 55 C 4 pz Ryd( 3p) 0.00140 0.83620 56 C 4 dxy Ryd( 3d) 0.00033 2.29756 57 C 4 dxz Ryd( 3d) 0.00013 1.89296 58 C 4 dyz Ryd( 3d) 0.00071 2.21468 59 C 4 dx2y2 Ryd( 3d) 0.00031 2.02355 60 C 4 dz2 Ryd( 3d) 0.00029 2.14783 61 C 5 S Cor( 1S) 0.99967 -10.04856 62 C 5 S Val( 2S) 0.52858 -0.23910 63 C 5 S Ryd( 3S) 0.00048 1.36283 64 C 5 S Ryd( 4S) 0.00001 4.30295 65 C 5 px Val( 2p) 0.54151 -0.07214 66 C 5 px Ryd( 3p) 0.00121 0.69452 67 C 5 py Val( 2p) 0.58684 -0.07504 68 C 5 py Ryd( 3p) 0.00074 0.65668 69 C 5 pz Val( 2p) 0.62499 -0.07961 70 C 5 pz Ryd( 3p) 0.00116 0.80837 71 C 5 dxy Ryd( 3d) 0.00034 2.30117 72 C 5 dxz Ryd( 3d) 0.00008 1.88403 73 C 5 dyz Ryd( 3d) 0.00056 2.20983 74 C 5 dx2y2 Ryd( 3d) 0.00030 2.03222 75 C 5 dz2 Ryd( 3d) 0.00028 2.13873 76 C 6 S Cor( 1S) 0.99973 -10.05417 77 C 6 S Val( 2S) 0.52682 -0.20918 78 C 6 S Ryd( 3S) 0.00016 0.95400 79 C 6 S Ryd( 4S) 0.00001 4.16319 80 C 6 px Val( 2p) 0.50687 -0.00377 81 C 6 px Ryd( 3p) 0.00099 0.67307 82 C 6 py Val( 2p) 0.47408 -0.00712 83 C 6 py Ryd( 3p) 0.00086 0.74703 84 C 6 pz Val( 2p) 0.14050 -0.01210 85 C 6 pz Ryd( 3p) 0.00036 0.66946 86 C 6 dxy Ryd( 3d) 0.00035 2.19636 87 C 6 dxz Ryd( 3d) 0.00016 1.96657 88 C 6 dyz Ryd( 3d) 0.00047 2.00214 89 C 6 dx2y2 Ryd( 3d) 0.00034 2.15080 90 C 6 dz2 Ryd( 3d) 0.00035 1.99593 91 H 7 S Val( 1S) 0.41964 0.08011 92 H 7 S Ryd( 2S) 0.00030 0.61232 93 H 8 S Val( 1S) 0.42216 0.07605 94 H 8 S Ryd( 2S) 0.00039 0.63104 95 H 9 S Val( 1S) 0.35326 0.09207 96 H 9 S Ryd( 2S) 0.00060 0.68221 97 H 10 S Val( 1S) 0.37444 0.09387 98 H 10 S Ryd( 2S) 0.00072 0.66479 99 H 11 S Val( 1S) 0.38477 0.09591 100 H 11 S Ryd( 2S) 0.00080 0.67275 101 H 12 S Val( 1S) 0.38717 0.09008 102 H 12 S Ryd( 2S) 0.00087 0.68259 103 H 13 S Val( 1S) 0.38739 0.08985 104 H 13 S Ryd( 2S) 0.00088 0.68270 105 H 14 S Val( 1S) 0.38703 0.09028 106 H 14 S Ryd( 2S) 0.00088 0.68167 107 H 15 S Val( 1S) 0.38601 0.09393 108 H 15 S Ryd( 2S) 0.00082 0.67219 109 H 16 S Val( 1S) 0.38626 0.09351 110 H 16 S Ryd( 2S) 0.00082 0.67217 111 H 17 S Val( 1S) 0.38393 0.09499 112 H 17 S Ryd( 2S) 0.00041 0.65096 113 H 18 S Val( 1S) 0.38748 0.09019 114 H 18 S Ryd( 2S) 0.00055 0.66382 115 H 19 S Val( 1S) 0.38752 0.09012 116 H 19 S Ryd( 2S) 0.00055 0.66378 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.33627 0.99973 2.33282 0.00371 3.33627 C 2 -0.22591 0.99968 2.22128 0.00495 3.22591 C 3 -0.22626 0.99967 2.22108 0.00551 3.22626 C 4 -0.21711 0.99966 2.21194 0.00550 3.21711 C 5 -0.28676 0.99967 2.28193 0.00516 3.28676 C 6 0.34795 0.99973 1.64827 0.00405 2.65205 H 7 0.08007 0.00000 0.41964 0.00030 0.41993 H 8 0.07744 0.00000 0.42216 0.00039 0.42256 H 9 0.14614 0.00000 0.35326 0.00060 0.35386 H 10 0.12483 0.00000 0.37444 0.00072 0.37517 H 11 0.11443 0.00000 0.38477 0.00080 0.38557 H 12 0.11196 0.00000 0.38717 0.00087 0.38804 H 13 0.11173 0.00000 0.38739 0.00088 0.38827 H 14 0.11209 0.00000 0.38703 0.00088 0.38791 H 15 0.11318 0.00000 0.38601 0.00082 0.38682 H 16 0.11292 0.00000 0.38626 0.00082 0.38708 H 17 0.11566 0.00000 0.38393 0.00041 0.38434 H 18 0.11197 0.00000 0.38748 0.00055 0.38803 H 19 0.11194 0.00000 0.38752 0.00055 0.38806 ======================================================================= * Total * 0.50000 5.99814 17.96439 0.03747 24.00000 Natural Population -------------------------------------------------------- Core 5.99814 ( 99.9690% of 6) Valence 17.96439 ( 99.8022% of 18) Natural Minimal Basis 23.96253 ( 99.8439% of 24) Natural Rydberg Basis 0.03747 ( 0.1561% 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( 1.71) C 4 [core]2S( 0.51)2p( 1.70) C 5 [core]2S( 0.53)2p( 1.75) C 6 [core]2S( 0.53)2p( 1.12) H 7 1S( 0.42) H 8 1S( 0.42) H 9 1S( 0.35) H 10 1S( 0.37) H 11 1S( 0.38) H 12 1S( 0.39) 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 23.84090 0.15910 6 18 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 5.99814 ( 99.969% of 6) Valence Lewis 17.84276 ( 99.126% of 18) ================== ============================ Total Lewis 23.84090 ( 99.337% of 24) ----------------------------------------------------- Valence non-Lewis 0.13316 ( 0.555% of 24) Rydberg non-Lewis 0.02594 ( 0.108% of 24) ================== ============================ Total non-Lewis 0.15910 ( 0.663% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (0.99531) 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 -0.0103 0.0019 0.7300 0.0002 0.4250 0.0125 -0.0348 -0.0009 0.0145 -0.0012 -0.0007 0.0086 -0.0097 ( 50.26%) 0.7089* C 2 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0001 0.5207 -0.0140 0.0008 -0.7337 -0.0126 -0.4342 0.0071 0.0355 -0.0005 0.0155 -0.0012 -0.0007 0.0081 -0.0093 2. (0.99524) BD ( 1) C 1 - H 17 ( 61.58%) 0.7847* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) -0.0000 -0.4903 -0.0009 0.0006 0.6776 0.0026 -0.5462 0.0122 0.0356 -0.0009 0.0216 -0.0014 0.0010 -0.0050 0.0120 ( 38.42%) 0.6199* H 17 s(100.00%) -1.0000 -0.0003 3. (0.99556) BD ( 1) C 1 - H 18 ( 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 0.0006 0.0626 0.0142 0.5582 0.0017 0.6680 -0.0046 -0.0020 -0.0028 -0.0215 0.0092 -0.0094 ( 38.67%) 0.6219* H 18 s(100.00%) -1.0000 -0.0012 4. (0.99556) 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 0.0006 0.0546 0.0143 0.4565 0.0023 -0.7419 0.0041 -0.0013 0.0027 0.0196 0.0063 -0.0146 ( 38.68%) 0.6219* H 19 s(100.00%) -1.0000 -0.0012 5. (0.99238) BD ( 1) C 2 - C 3 ( 49.79%) 0.7056* C 2 s( 27.42%)p 2.65( 72.54%)d 0.00( 0.04%) 0.0002 0.5236 -0.0088 0.0011 0.6778 0.0029 -0.5147 -0.0028 0.0333 0.0002 -0.0168 0.0011 -0.0008 0.0048 -0.0098 ( 50.21%) 0.7086* C 3 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0002 0.5247 -0.0110 0.0012 -0.6774 -0.0027 0.5140 0.0002 -0.0333 -0.0000 -0.0166 0.0011 -0.0007 0.0045 -0.0092 6. (0.99069) BD ( 1) C 2 - H 15 ( 61.49%) 0.7841* C 2 s( 22.74%)p 3.39( 77.19%)d 0.00( 0.07%) -0.0001 0.4767 0.0098 -0.0008 0.0247 -0.0046 0.4689 0.0065 -0.7424 0.0126 0.0008 -0.0011 -0.0206 -0.0068 0.0149 ( 38.51%) 0.6206* H 15 s(100.00%) 1.0000 0.0026 7. (0.99073) BD ( 1) C 2 - H 16 ( 61.46%) 0.7840* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) -0.0001 0.4767 0.0098 -0.0008 0.0327 -0.0048 0.5706 0.0046 0.6672 -0.0134 0.0012 0.0013 0.0225 -0.0099 0.0095 ( 38.54%) 0.6208* H 16 s(100.00%) 1.0000 0.0026 8. (0.99202) BD ( 1) C 3 - C 4 ( 49.99%) 0.7070* C 3 s( 27.53%)p 2.63( 72.43%)d 0.00( 0.04%) 0.0002 0.5245 -0.0116 0.0011 0.7339 0.0022 0.4295 0.0015 -0.0355 -0.0003 0.0153 -0.0013 -0.0006 0.0088 -0.0095 ( 50.01%) 0.7072* C 4 s( 27.79%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0002 0.5271 -0.0113 0.0011 -0.7305 -0.0026 -0.4323 -0.0011 0.0348 0.0001 0.0154 -0.0015 -0.0006 0.0083 -0.0094 9. (0.99047) BD ( 1) C 3 - H 13 ( 61.37%) 0.7834* C 3 s( 22.49%)p 3.44( 77.44%)d 0.00( 0.07%) 0.0001 -0.4741 -0.0096 0.0010 0.0270 0.0013 0.4709 0.0071 -0.7428 0.0107 -0.0007 0.0011 0.0208 0.0068 -0.0147 ( 38.63%) 0.6215* H 13 s(100.00%) -1.0000 -0.0028 10. (0.99055) BD ( 1) C 3 - H 14 ( 61.41%) 0.7837* C 3 s( 22.48%)p 3.45( 77.45%)d 0.00( 0.07%) 0.0001 -0.4740 -0.0095 0.0010 0.0352 0.0008 0.5731 0.0055 0.6668 -0.0115 -0.0011 -0.0013 -0.0226 0.0099 -0.0092 ( 38.59%) 0.6212* H 14 s(100.00%) -1.0000 -0.0029 11. (0.98913) BD ( 1) C 4 - C 5 ( 49.26%) 0.7018* C 4 s( 26.86%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0003 0.5181 -0.0113 0.0012 0.6808 0.0031 -0.5158 0.0006 0.0380 -0.0003 -0.0166 0.0017 -0.0012 0.0047 -0.0093 ( 50.74%) 0.7124* C 5 s( 27.33%)p 2.66( 72.64%)d 0.00( 0.03%) 0.0002 0.5227 -0.0067 0.0013 -0.6776 0.0014 0.5158 0.0017 -0.0335 -0.0018 -0.0154 -0.0008 -0.0017 0.0032 -0.0092 12. (0.99083) BD ( 1) C 4 - H 11 ( 61.61%) 0.7849* C 4 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) -0.0001 0.4781 0.0091 -0.0010 0.0324 0.0023 0.4678 0.0072 -0.7420 0.0109 0.0008 -0.0013 -0.0207 -0.0068 0.0145 ( 38.39%) 0.6196* H 11 s(100.00%) 1.0000 0.0030 13. (0.99068) BD ( 1) C 4 - H 12 ( 61.38%) 0.7834* C 4 s( 22.52%)p 3.44( 77.41%)d 0.00( 0.07%) -0.0001 0.4745 0.0095 -0.0010 0.0353 0.0007 0.5719 0.0058 0.6675 -0.0121 0.0014 0.0016 0.0226 -0.0098 0.0095 ( 38.62%) 0.6215* H 12 s(100.00%) 1.0000 0.0028 14. (0.99589) BD ( 1) C 5 - C 6 ( 54.16%) 0.7359* C 5 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) 0.0001 0.5289 -0.0165 -0.0005 0.7331 0.0178 0.4260 -0.0028 -0.0161 -0.0001 0.0169 -0.0007 -0.0002 0.0095 -0.0103 ( 45.84%) 0.6771* C 6 s( 35.86%)p 1.79( 64.06%)d 0.00( 0.08%) 0.0002 0.5987 -0.0129 0.0022 -0.6988 -0.0214 -0.3890 -0.0232 -0.0055 0.0007 0.0167 -0.0053 0.0060 0.0098 -0.0181 15. (0.96899) BD ( 1) C 5 - H 9 ( 63.85%) 0.7991* C 5 s( 22.02%)p 3.54( 77.93%)d 0.00( 0.05%) 0.0002 -0.4691 -0.0117 0.0004 0.0418 -0.0061 0.4820 0.0034 -0.7382 0.0145 -0.0003 -0.0017 0.0179 0.0055 -0.0135 ( 36.15%) 0.6013* H 9 s(100.00%) -1.0000 -0.0096 16. (0.98581) BD ( 1) C 5 - H 10 ( 62.43%) 0.7901* C 5 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.06%) 0.0001 -0.4761 -0.0108 0.0004 0.0298 -0.0053 0.5648 0.0011 0.6727 -0.0132 -0.0009 0.0015 -0.0207 0.0104 -0.0091 ( 37.57%) 0.6130* H 10 s(100.00%) -1.0000 -0.0038 17. (0.99644) BD ( 1) C 6 - H 7 ( 58.00%) 0.7616* C 6 s( 32.10%)p 2.11( 67.80%)d 0.00( 0.09%) -0.0001 0.5666 -0.0027 -0.0012 0.6873 0.0192 -0.3595 0.0050 -0.2757 -0.0021 -0.0170 -0.0124 0.0109 0.0110 -0.0159 ( 42.00%) 0.6481* H 7 s(100.00%) 1.0000 -0.0032 18. (0.99647) BD ( 1) C 6 - H 8 ( 57.81%) 0.7604* C 6 s( 31.78%)p 2.14( 68.13%)d 0.00( 0.09%) -0.0001 0.5637 0.0007 -0.0013 0.0625 0.0195 0.7492 0.0156 0.3397 0.0051 0.0037 -0.0011 0.0241 -0.0159 -0.0098 ( 42.19%) 0.6495* H 8 s(100.00%) 1.0000 -0.0024 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 -0.0001 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. (0.99966) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 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 23. (0.99967) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (0.99973) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 25. (0.03705) LP*( 1) C 6 s( 0.13%)p99.99( 99.59%)d 2.13( 0.28%) -0.0000 0.0352 -0.0080 -0.0001 -0.1821 -0.0252 0.3940 0.0291 -0.8943 -0.0795 -0.0102 0.0347 0.0334 0.0174 -0.0075 26. (0.00101) RY*( 1) C 1 s( 1.81%)p46.89( 84.75%)d 7.44( 13.44%) 0.0000 -0.0083 0.1338 0.0101 -0.0127 -0.6256 0.0163 0.6735 -0.0011 -0.0451 0.2099 -0.0128 -0.0123 -0.2892 0.0800 27. (0.00066) RY*( 2) C 1 s( 0.00%)p 1.00( 76.47%)d 0.31( 23.53%) -0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0047 0.0013 0.0629 0.0173 0.8720 0.0252 0.3211 0.3587 -0.0244 -0.0483 28. (0.00013) RY*( 3) C 1 s( 13.28%)p 6.47( 85.99%)d 0.05( 0.73%) -0.0000 -0.0104 0.3602 -0.0547 0.0177 -0.6654 0.0111 -0.6435 -0.0009 0.0502 -0.0386 0.0026 0.0073 0.0739 0.0169 29. (0.00006) RY*( 4) C 1 s( 77.83%)p 0.15( 11.68%)d 0.13( 10.49%) 30. (0.00000) RY*( 5) C 1 s( 97.81%)p 0.02( 2.18%)d 0.00( 0.01%) 31. (0.00000) RY*( 6) C 1 s( 3.15%)p 1.95( 6.16%)d28.76( 90.69%) 32. (0.00000) RY*( 7) C 1 s( 0.01%)p99.99( 11.92%)d99.99( 88.07%) 33. (0.00000) RY*( 8) C 1 s( 0.02%)p99.99( 11.46%)d99.99( 88.52%) 34. (0.00000) RY*( 9) C 1 s( 6.07%)p 1.45( 8.79%)d14.01( 85.14%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p53.78( 0.84%)d99.99( 99.15%) 36. (0.00139) RY*( 1) C 2 s( 0.00%)p 1.00( 86.77%)d 0.15( 13.23%) -0.0000 0.0000 0.0000 -0.0001 0.0002 0.0045 0.0020 0.0672 0.0283 0.9286 -0.0031 -0.0125 -0.3597 0.0261 0.0452 37. (0.00102) RY*( 2) C 2 s( 6.91%)p11.87( 81.96%)d 1.61( 11.13%) -0.0000 -0.0025 0.2604 0.0354 -0.0005 -0.7200 -0.0097 -0.5470 0.0007 0.0434 -0.1021 0.0098 -0.0108 -0.3071 0.0798 38. (0.00049) RY*( 3) C 2 s( 4.69%)p16.02( 75.10%)d 4.31( 20.21%) -0.0000 0.0104 0.2138 0.0327 -0.0072 0.6432 -0.0096 -0.5793 0.0008 0.0386 0.2654 -0.0160 -0.0137 -0.3456 0.1090 39. (0.00013) RY*( 4) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0009 0.0002 0.0000 -0.0004 -0.0001 0.0006 -0.0005 -0.0018 0.0728 0.9965 -0.0396 0.0084 -0.0046 40. (0.00009) RY*( 5) C 2 s( 69.52%)p 0.35( 24.10%)d 0.09( 6.38%) 41. (0.00005) RY*( 6) C 2 s( 25.37%)p 0.42( 10.68%)d 2.52( 63.95%) 42. (0.00003) RY*( 7) C 2 s( 2.93%)p 2.05( 6.02%)d31.07( 91.05%) 43. (0.00000) RY*( 8) C 2 s( 0.02%)p99.99( 13.10%)d99.99( 86.88%) 44. (0.00000) RY*( 9) C 2 s( 89.57%)p 0.03( 2.25%)d 0.09( 8.18%) 45. (0.00000) RY*(10) C 2 s( 0.96%)p 0.28( 0.27%)d99.99( 98.77%) 46. (0.00153) RY*( 1) C 3 s( 0.00%)p 1.00( 87.42%)d 0.14( 12.58%) 0.0000 -0.0001 0.0031 0.0008 -0.0002 -0.0134 -0.0019 -0.0588 -0.0257 -0.9327 -0.0027 -0.0213 -0.3504 0.0240 0.0448 47. (0.00117) RY*( 2) C 3 s( 1.66%)p56.11( 93.34%)d 3.00( 4.99%) -0.0000 0.0020 0.1284 0.0118 0.0016 0.9616 0.0027 0.0915 -0.0002 -0.0183 -0.1987 0.0161 -0.0056 -0.0984 0.0216 48. (0.00095) RY*( 3) C 3 s( 15.80%)p 4.32( 68.31%)d 1.01( 15.90%) -0.0000 0.0045 0.3950 0.0443 -0.0004 -0.1525 0.0101 0.8108 -0.0005 -0.0489 0.0938 -0.0027 -0.0094 -0.3735 0.1026 49. (0.00012) RY*( 4) C 3 s( 0.12%)p 0.44( 0.05%)d99.99( 99.83%) -0.0000 -0.0001 0.0344 0.0010 0.0001 -0.0038 0.0011 -0.0215 -0.0006 0.0064 0.0737 0.9937 -0.0731 0.0049 0.0042 50. (0.00010) RY*( 5) C 3 s( 80.79%)p 0.23( 18.24%)d 0.01( 0.97%) -0.0000 0.0003 0.8980 0.0388 0.0023 -0.0747 0.0212 -0.4191 -0.0014 0.0269 -0.0128 -0.0387 0.0223 0.0787 0.0369 51. (0.00007) RY*( 6) C 3 s( 7.28%)p 1.93( 14.01%)d10.82( 78.71%) 52. (0.00002) RY*( 7) C 3 s( 0.10%)p49.16( 4.70%)d99.99( 95.21%) 53. (0.00000) RY*( 8) C 3 s( 0.04%)p99.99( 12.46%)d99.99( 87.50%) 54. (0.00000) RY*( 9) C 3 s( 93.51%)p 0.02( 1.46%)d 0.05( 5.04%) 55. (0.00000) RY*(10) C 3 s( 0.67%)p 0.41( 0.27%)d99.99( 99.06%) 56. (0.00150) RY*( 1) C 4 s( 0.02%)p99.99( 87.69%)d99.99( 12.29%) -0.0000 0.0002 0.0146 -0.0000 -0.0002 0.0057 0.0016 0.0690 0.0261 0.9335 -0.0132 -0.0255 -0.3461 0.0164 0.0444 57. (0.00116) RY*( 2) C 4 s( 0.87%)p99.99( 94.24%)d 5.63( 4.89%) -0.0000 0.0026 0.0925 0.0109 -0.0006 -0.9606 -0.0014 -0.1397 -0.0009 0.0109 -0.1893 0.0102 -0.0062 -0.1114 0.0230 58. (0.00096) RY*( 3) C 4 s( 14.02%)p 4.99( 69.97%)d 1.14( 16.01%) -0.0000 0.0050 0.3719 0.0427 0.0012 0.1800 -0.0100 -0.8152 0.0008 0.0516 0.1070 -0.0058 -0.0129 -0.3715 0.1024 59. (0.00013) RY*( 4) C 4 s( 3.18%)p 0.42( 1.34%)d30.04( 95.48%) -0.0000 -0.0006 0.1782 -0.0057 -0.0021 0.0121 -0.0059 0.1150 0.0001 -0.0047 0.0361 0.9724 -0.0552 -0.0660 0.0220 60. (0.00010) RY*( 5) C 4 s( 78.44%)p 0.21( 16.80%)d 0.06( 4.76%) 61. (0.00006) RY*( 6) C 4 s( 9.82%)p 1.20( 11.82%)d 7.98( 78.36%) 62. (0.00002) RY*( 7) C 4 s( 0.04%)p99.99( 4.51%)d99.99( 95.45%) 63. (0.00000) RY*( 8) C 4 s( 0.04%)p99.99( 12.19%)d99.99( 87.77%) 64. (0.00000) RY*( 9) C 4 s( 92.78%)p 0.02( 1.50%)d 0.06( 5.72%) 65. (0.00000) RY*(10) C 4 s( 0.76%)p 0.26( 0.20%)d99.99( 99.05%) 66. (0.00144) RY*( 1) C 5 s( 0.52%)p99.99( 90.60%)d16.92( 8.88%) 0.0000 0.0090 0.0719 -0.0006 0.0036 -0.4703 0.0058 0.3222 0.0226 0.7619 0.1209 -0.0535 0.2376 -0.1214 -0.0094 67. (0.00113) RY*( 2) C 5 s( 2.02%)p42.91( 86.87%)d 5.48( 11.10%) -0.0000 -0.0090 0.1351 0.0439 -0.0015 0.6992 0.0064 0.6050 0.0042 0.1171 -0.0892 -0.0145 0.0351 -0.3080 0.0824 68. (0.00051) RY*( 3) C 5 s( 2.06%)p36.02( 74.36%)d11.42( 23.58%) -0.0000 0.0082 0.1413 0.0250 0.0074 -0.4720 0.0064 0.5368 -0.0159 -0.4820 0.1402 0.3236 -0.2559 -0.1996 0.0778 69. (0.00014) RY*( 4) C 5 s( 87.09%)p 0.10( 8.68%)d 0.05( 4.23%) -0.0000 0.0010 0.9324 -0.0393 0.0101 -0.0211 0.0245 -0.2926 -0.0018 0.0058 -0.0843 -0.0270 -0.0018 -0.1830 0.0320 70. (0.00003) RY*( 5) C 5 s( 2.12%)p 7.55( 15.99%)d38.69( 81.89%) 71. (0.00004) RY*( 6) C 5 s( 18.90%)p 0.40( 7.59%)d 3.89( 73.52%) 72. (0.00000) RY*( 7) C 5 s( 80.66%)p 0.04( 3.16%)d 0.20( 16.17%) 73. (0.00000) RY*( 8) C 5 s( 0.13%)p83.87( 10.56%)d99.99( 89.32%) 74. (0.00001) RY*( 9) C 5 s( 6.04%)p 0.37( 2.21%)d15.19( 91.75%) 75. (0.00000) RY*(10) C 5 s( 0.43%)p 0.48( 0.21%)d99.99( 99.37%) 76. (0.00087) RY*( 1) C 6 s( 1.60%)p51.36( 82.30%)d10.05( 16.10%) 0.0000 -0.0045 0.1265 0.0036 -0.0009 0.5484 -0.0018 -0.6458 -0.0088 -0.3241 0.2032 0.1218 0.1210 -0.2981 0.0371 77. (0.00013) RY*( 2) C 6 s( 8.98%)p10.09( 90.62%)d 0.04( 0.40%) -0.0000 -0.0014 0.2881 -0.0827 -0.0368 0.7022 -0.0255 0.6411 -0.0032 -0.0058 -0.0277 0.0156 0.0125 0.0288 0.0446 78. (0.00007) RY*( 3) C 6 s( 75.72%)p 0.22( 16.56%)d 0.10( 7.72%) 79. (0.00000) RY*( 4) C 6 s( 98.10%)p 0.02( 1.63%)d 0.00( 0.26%) 80. (0.00001) RY*( 5) C 6 s( 7.48%)p11.73( 87.76%)d 0.64( 4.76%) 81. (0.00000) RY*( 6) C 6 s( 0.04%)p98.06( 4.03%)d99.99( 95.93%) 82. (0.00000) RY*( 7) C 6 s( 1.54%)p 1.37( 2.12%)d62.52( 96.34%) 83. (0.00001) RY*( 8) C 6 s( 0.41%)p 3.83( 1.56%)d99.99( 98.03%) 84. (0.00000) RY*( 9) C 6 s( 6.17%)p 2.18( 13.46%)d13.04( 80.37%) 85. (0.00000) RY*(10) C 6 s( 0.08%)p 4.68( 0.38%)d99.99( 99.54%) 86. (0.00029) RY*( 1) H 7 s(100.00%) 0.0032 1.0000 87. (0.00039) RY*( 1) H 8 s(100.00%) 0.0024 1.0000 88. (0.00057) RY*( 1) H 9 s(100.00%) -0.0096 1.0000 89. (0.00072) RY*( 1) H 10 s(100.00%) -0.0038 1.0000 90. (0.00081) RY*( 1) H 11 s(100.00%) -0.0030 1.0000 91. (0.00088) RY*( 1) H 12 s(100.00%) -0.0028 1.0000 92. (0.00088) RY*( 1) H 13 s(100.00%) -0.0028 1.0000 93. (0.00089) 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. (0.00082) RY*( 1) H 16 s(100.00%) -0.0026 1.0000 96. (0.00041) 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. (0.00324) 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 -0.0103 0.0019 0.7300 0.0002 0.4250 0.0125 -0.0348 -0.0009 0.0145 -0.0012 -0.0007 0.0086 -0.0097 ( 49.74%) -0.7053* C 2 s( 27.14%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0001 0.5207 -0.0140 0.0008 -0.7337 -0.0126 -0.4342 0.0071 0.0355 -0.0005 0.0155 -0.0012 -0.0007 0.0081 -0.0093 100. (0.00248) BD*( 1) C 1 - H 17 ( 38.42%) 0.6199* C 1 s( 24.04%)p 3.16( 75.90%)d 0.00( 0.06%) 0.0000 0.4903 0.0009 -0.0006 -0.6776 -0.0026 0.5462 -0.0122 -0.0356 0.0009 -0.0216 0.0014 -0.0010 0.0050 -0.0120 ( 61.58%) -0.7847* H 17 s(100.00%) 1.0000 0.0003 101. (0.00402) BD*( 1) C 1 - H 18 ( 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 -0.0006 -0.0626 -0.0142 -0.5582 -0.0017 -0.6680 0.0046 0.0020 0.0028 0.0215 -0.0092 0.0094 ( 61.33%) -0.7831* H 18 s(100.00%) 1.0000 0.0012 102. (0.00402) 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 -0.0006 -0.0546 -0.0143 -0.4565 -0.0023 0.7419 -0.0041 0.0013 -0.0027 -0.0196 -0.0063 0.0146 ( 61.32%) -0.7831* H 19 s(100.00%) 1.0000 0.0012 103. (0.00665) BD*( 1) C 2 - C 3 ( 50.21%) 0.7086* C 2 s( 27.42%)p 2.65( 72.54%)d 0.00( 0.04%) 0.0002 0.5236 -0.0088 0.0011 0.6778 0.0029 -0.5147 -0.0028 0.0333 0.0002 -0.0168 0.0011 -0.0008 0.0048 -0.0098 ( 49.79%) -0.7056* C 3 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0002 0.5247 -0.0110 0.0012 -0.6774 -0.0027 0.5140 0.0002 -0.0333 -0.0000 -0.0166 0.0011 -0.0007 0.0045 -0.0092 104. (0.00726) BD*( 1) C 2 - H 15 ( 38.51%) 0.6206* C 2 s( 22.74%)p 3.39( 77.19%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0098 0.0008 -0.0247 0.0046 -0.4689 -0.0065 0.7424 -0.0126 -0.0008 0.0011 0.0206 0.0068 -0.0149 ( 61.49%) -0.7841* H 15 s(100.00%) -1.0000 -0.0026 105. (0.00728) BD*( 1) C 2 - H 16 ( 38.54%) 0.6208* C 2 s( 22.73%)p 3.40( 77.20%)d 0.00( 0.07%) 0.0001 -0.4767 -0.0098 0.0008 -0.0327 0.0048 -0.5706 -0.0046 -0.6672 0.0134 -0.0012 -0.0013 -0.0225 0.0099 -0.0095 ( 61.46%) -0.7840* H 16 s(100.00%) -1.0000 -0.0026 106. (0.00591) BD*( 1) C 3 - C 4 ( 50.01%) 0.7072* C 3 s( 27.53%)p 2.63( 72.43%)d 0.00( 0.04%) 0.0002 0.5245 -0.0116 0.0011 0.7339 0.0022 0.4295 0.0015 -0.0355 -0.0003 0.0153 -0.0013 -0.0006 0.0088 -0.0095 ( 49.99%) -0.7070* C 4 s( 27.79%)p 2.60( 72.17%)d 0.00( 0.04%) 0.0002 0.5271 -0.0113 0.0011 -0.7305 -0.0026 -0.4323 -0.0011 0.0348 0.0001 0.0154 -0.0015 -0.0006 0.0083 -0.0094 107. (0.00782) BD*( 1) C 3 - H 13 ( 38.63%) 0.6215* C 3 s( 22.49%)p 3.44( 77.44%)d 0.00( 0.07%) -0.0001 0.4741 0.0096 -0.0010 -0.0270 -0.0013 -0.4709 -0.0071 0.7428 -0.0107 0.0007 -0.0011 -0.0208 -0.0068 0.0147 ( 61.37%) -0.7834* H 13 s(100.00%) 1.0000 0.0028 108. (0.00779) BD*( 1) C 3 - H 14 ( 38.59%) 0.6212* C 3 s( 22.48%)p 3.45( 77.45%)d 0.00( 0.07%) -0.0001 0.4740 0.0095 -0.0010 -0.0352 -0.0008 -0.5731 -0.0055 -0.6668 0.0115 0.0011 0.0013 0.0226 -0.0099 0.0092 ( 61.41%) -0.7837* H 14 s(100.00%) 1.0000 0.0029 109. (0.00612) BD*( 1) C 4 - C 5 ( 50.74%) 0.7124* C 4 s( 26.86%)p 2.72( 73.11%)d 0.00( 0.04%) 0.0003 0.5181 -0.0113 0.0012 0.6808 0.0031 -0.5158 0.0006 0.0380 -0.0003 -0.0166 0.0017 -0.0012 0.0047 -0.0093 ( 49.26%) -0.7018* C 5 s( 27.33%)p 2.66( 72.64%)d 0.00( 0.03%) 0.0002 0.5227 -0.0067 0.0013 -0.6776 0.0014 0.5158 0.0017 -0.0335 -0.0018 -0.0154 -0.0008 -0.0017 0.0032 -0.0092 110. (0.00716) BD*( 1) C 4 - H 11 ( 38.39%) 0.6196* C 4 s( 22.87%)p 3.37( 77.06%)d 0.00( 0.07%) 0.0001 -0.4781 -0.0091 0.0010 -0.0324 -0.0023 -0.4678 -0.0072 0.7420 -0.0109 -0.0008 0.0013 0.0207 0.0068 -0.0145 ( 61.61%) -0.7849* H 11 s(100.00%) -1.0000 -0.0030 111. (0.00740) BD*( 1) C 4 - H 12 ( 38.62%) 0.6215* C 4 s( 22.52%)p 3.44( 77.41%)d 0.00( 0.07%) 0.0001 -0.4745 -0.0095 0.0010 -0.0353 -0.0007 -0.5719 -0.0058 -0.6675 0.0121 -0.0014 -0.0016 -0.0226 0.0098 -0.0095 ( 61.38%) -0.7834* H 12 s(100.00%) -1.0000 -0.0028 112. (0.00265) BD*( 1) C 5 - C 6 ( 45.84%) 0.6771* C 5 s( 28.00%)p 2.57( 71.95%)d 0.00( 0.05%) -0.0001 -0.5289 0.0165 0.0005 -0.7331 -0.0178 -0.4260 0.0028 0.0161 0.0001 -0.0169 0.0007 0.0002 -0.0095 0.0103 ( 54.16%) -0.7359* C 6 s( 35.86%)p 1.79( 64.06%)d 0.00( 0.08%) -0.0002 -0.5987 0.0129 -0.0022 0.6988 0.0214 0.3890 0.0232 0.0055 -0.0007 -0.0167 0.0053 -0.0060 -0.0098 0.0181 113. (0.00468) BD*( 1) C 5 - H 9 ( 36.15%) 0.6013* C 5 s( 22.02%)p 3.54( 77.93%)d 0.00( 0.05%) -0.0002 0.4691 0.0117 -0.0004 -0.0418 0.0061 -0.4820 -0.0034 0.7382 -0.0145 0.0003 0.0017 -0.0179 -0.0055 0.0135 ( 63.85%) -0.7991* H 9 s(100.00%) 1.0000 0.0096 114. (0.00651) BD*( 1) C 5 - H 10 ( 37.57%) 0.6130* C 5 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.06%) -0.0001 0.4761 0.0108 -0.0004 -0.0298 0.0053 -0.5648 -0.0011 -0.6727 0.0132 0.0009 -0.0015 0.0207 -0.0104 0.0091 ( 62.43%) -0.7901* H 10 s(100.00%) 1.0000 0.0038 115. (0.00199) BD*( 1) C 6 - H 7 ( 42.00%) 0.6481* C 6 s( 32.10%)p 2.11( 67.80%)d 0.00( 0.09%) 0.0001 -0.5666 0.0027 0.0012 -0.6873 -0.0192 0.3595 -0.0050 0.2757 0.0021 0.0170 0.0124 -0.0109 -0.0110 0.0159 ( 58.00%) -0.7616* H 7 s(100.00%) -1.0000 0.0032 116. (0.00311) BD*( 1) C 6 - H 8 ( 42.19%) 0.6495* C 6 s( 31.78%)p 2.14( 68.13%)d 0.00( 0.09%) 0.0001 -0.5637 -0.0007 0.0013 -0.0625 -0.0195 -0.7492 -0.0156 -0.3397 -0.0051 -0.0037 0.0011 -0.0241 0.0159 0.0098 ( 57.81%) -0.7604* H 8 s(100.00%) -1.0000 0.0024 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 ======================================================================================== 14. BD ( 1) C 5 - C 6 90.8 29.5 -- -- -- 90.3 209.8 1.2 15. BD ( 1) C 5 - H 9 34.1 263.3 33.9 265.8 1.4 -- -- -- 17. BD ( 1) C 6 - H 7 108.2 332.3 109.4 333.4 1.6 -- -- -- 18. BD ( 1) C 6 - H 8 64.2 84.6 65.9 83.9 1.8 -- -- -- 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 / 47. RY*( 2) C 3 0.26 1.44 0.024 1. BD ( 1) C 1 - C 2 / 48. RY*( 3) C 3 0.28 1.63 0.027 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 0.34 0.98 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 0.99 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 0.026 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 0.26 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 / 58. RY*( 3) C 4 0.46 1.61 0.035 5. BD ( 1) C 2 - C 3 / 99. BD*( 1) C 1 - C 2 0.27 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 0.25 1.03 0.020 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 3 - C 4 0.36 0.99 0.024 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 0.99 0.97 0.039 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 1.58 0.027 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 0.30 1.58 0.028 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 0.045 8. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 0.45 1.53 0.033 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 0.47 1.49 0.034 8. BD ( 1) C 3 - C 4 / 99. BD*( 1) C 1 - C 2 0.95 0.98 0.039 8. BD ( 1) C 3 - C 4 /103. BD*( 1) C 2 - C 3 0.33 0.98 0.023 8. BD ( 1) C 3 - C 4 /107. BD*( 1) C 3 - H 13 0.27 1.03 0.021 8. BD ( 1) C 3 - C 4 /108. BD*( 1) C 3 - H 14 0.27 1.03 0.021 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 4 - C 5 0.33 0.98 0.023 8. BD ( 1) C 3 - C 4 /110. BD*( 1) C 4 - H 11 0.27 1.04 0.021 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 4 - H 12 0.26 1.03 0.021 8. BD ( 1) C 3 - C 4 /112. BD*( 1) C 5 - C 6 0.88 1.04 0.038 9. BD ( 1) C 3 - H 13 / 36. RY*( 1) C 2 0.30 1.55 0.027 9. BD ( 1) C 3 - H 13 / 56. RY*( 1) C 4 0.32 1.56 0.028 9. BD ( 1) C 3 - H 13 /104. BD*( 1) C 2 - H 15 1.34 0.93 0.045 9. BD ( 1) C 3 - H 13 /110. BD*( 1) C 4 - H 11 1.36 0.93 0.045 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 0.32 1.56 0.028 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 1.37 0.93 0.045 11. BD ( 1) C 4 - C 5 / 25. LP*( 1) C 6 0.53 0.59 0.023 11. BD ( 1) C 4 - C 5 / 48. RY*( 3) C 3 0.44 1.62 0.034 11. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 0.40 1.75 0.034 11. BD ( 1) C 4 - C 5 /103. BD*( 1) C 2 - C 3 0.95 0.98 0.039 11. BD ( 1) C 4 - C 5 /106. BD*( 1) C 3 - C 4 0.29 0.98 0.021 11. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 12 0.26 1.03 0.021 11. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - C 6 0.34 1.04 0.024 11. BD ( 1) C 4 - C 5 /113. BD*( 1) C 5 - H 9 0.37 1.02 0.025 11. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - H 10 0.27 1.03 0.021 11. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - H 7 0.72 1.07 0.035 12. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 0.32 1.58 0.028 12. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 0.40 1.43 0.030 12. BD ( 1) C 4 - H 11 /107. BD*( 1) C 3 - H 13 1.36 0.93 0.045 12. BD ( 1) C 4 - H 11 /113. BD*( 1) C 5 - H 9 1.29 0.92 0.044 13. BD ( 1) C 4 - H 12 / 46. RY*( 1) C 3 0.32 1.58 0.028 13. BD ( 1) C 4 - H 12 /108. BD*( 1) C 3 - H 14 1.37 0.93 0.045 13. BD ( 1) C 4 - H 12 /114. BD*( 1) C 5 - H 10 1.36 0.93 0.045 14. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 0.28 1.44 0.025 14. BD ( 1) C 5 - C 6 / 58. RY*( 3) C 4 0.26 1.64 0.026 14. BD ( 1) C 5 - C 6 /106. BD*( 1) C 3 - C 4 1.02 1.02 0.041 14. BD ( 1) C 5 - C 6 /109. BD*( 1) C 4 - C 5 0.46 1.00 0.027 14. BD ( 1) C 5 - C 6 /113. BD*( 1) C 5 - H 9 0.35 1.05 0.024 14. BD ( 1) C 5 - C 6 /114. BD*( 1) C 5 - H 10 0.34 1.06 0.024 15. BD ( 1) C 5 - H 9 / 25. LP*( 1) C 6 5.91 0.49 0.068 15. BD ( 1) C 5 - H 9 / 56. RY*( 1) C 4 0.28 1.56 0.027 15. BD ( 1) C 5 - H 9 / 80. RY*( 5) C 6 0.30 1.18 0.024 15. BD ( 1) C 5 - H 9 /110. BD*( 1) C 4 - H 11 1.40 0.93 0.046 16. BD ( 1) C 5 - H 10 / 25. LP*( 1) C 6 1.13 0.49 0.030 16. BD ( 1) C 5 - H 10 / 56. RY*( 1) C 4 0.29 1.57 0.027 16. BD ( 1) C 5 - H 10 / 76. RY*( 1) C 6 0.25 1.66 0.026 16. BD ( 1) C 5 - H 10 /111. BD*( 1) C 4 - H 12 1.33 0.93 0.045 16. BD ( 1) C 5 - H 10 /116. BD*( 1) C 6 - H 8 1.23 0.97 0.044 17. BD ( 1) C 6 - H 7 /109. BD*( 1) C 4 - C 5 1.18 0.90 0.041 18. BD ( 1) C 6 - H 8 / 66. RY*( 1) C 5 0.56 1.46 0.036 18. BD ( 1) C 6 - H 8 /114. BD*( 1) C 5 - H 10 0.91 0.96 0.037 19. CR ( 1) C 1 / 37. RY*( 2) C 2 0.37 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 0.35 10.90 0.078 21. CR ( 1) C 3 / 38. RY*( 3) C 2 0.33 11.01 0.076 21. CR ( 1) C 3 / 40. RY*( 5) C 2 0.28 11.27 0.071 21. CR ( 1) C 3 / 57. RY*( 2) C 4 0.44 10.87 0.087 22. CR ( 1) C 4 / 47. RY*( 2) C 3 0.39 10.90 0.083 22. CR ( 1) C 4 / 50. RY*( 5) C 3 0.26 11.33 0.069 23. CR ( 1) C 5 / 57. RY*( 2) C 4 0.32 10.88 0.074 23. CR ( 1) C 5 / 77. RY*( 2) C 6 0.59 10.69 0.100 24. CR ( 1) C 6 / 67. RY*( 2) C 5 0.54 10.97 0.097 24. CR ( 1) C 6 / 69. RY*( 4) C 5 0.26 11.36 0.069 25. LP*( 1) C 6 / 80. RY*( 5) C 6 0.68 0.69 0.142 25. LP*( 1) C 6 /113. BD*( 1) C 5 - H 9 0.31 0.43 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H13) 1. BD ( 1) C 1 - C 2 0.99531 -0.57906 106(v),103(g),48(v),100(g) 47(v),104(g),105(g) 2. BD ( 1) C 1 - H 17 0.99524 -0.48422 103(v) 3. BD ( 1) C 1 - H 18 0.99556 -0.48360 105(v),36(v) 4. BD ( 1) C 1 - H 19 0.99556 -0.48362 104(v),36(v) 5. BD ( 1) C 2 - C 3 0.99238 -0.57557 109(v),100(v),26(v),58(v) 106(g),99(g),108(g),107(g) 104(g),105(g) 6. BD ( 1) C 2 - H 15 0.99069 -0.47533 102(v),107(v),46(v),27(v) 7. BD ( 1) C 2 - H 16 0.99073 -0.47541 101(v),108(v),46(v),27(v) 8. BD ( 1) C 3 - C 4 0.99202 -0.57710 99(v),112(v),67(v),37(v) 109(g),103(g),110(g),108(g) 107(g),111(g) 9. BD ( 1) C 3 - H 13 0.99047 -0.47501 110(v),104(v),56(v),36(v) 10. BD ( 1) C 3 - H 14 0.99055 -0.47492 111(v),105(v),56(v),36(v) 11. BD ( 1) C 4 - C 5 0.98913 -0.57506 103(v),115(v),25(v),48(v) 76(v),113(g),112(g),106(g) 114(g),111(g) 12. BD ( 1) C 4 - H 11 0.99083 -0.47520 107(v),113(v),66(v),46(v) 13. BD ( 1) C 4 - H 12 0.99068 -0.47581 108(v),114(v),46(v) 14. BD ( 1) C 5 - C 6 0.99589 -0.60632 106(v),109(g),113(g),114(g) 57(v),58(v) 15. BD ( 1) C 5 - H 9 0.96899 -0.47088 25(v),110(v),80(v),56(v) 16. BD ( 1) C 5 - H 10 0.98581 -0.47935 111(v),116(v),25(v),56(v) 76(v) 17. BD ( 1) C 6 - H 7 0.99644 -0.50253 109(v) 18. BD ( 1) C 6 - H 8 0.99647 -0.50165 114(v),66(v) 19. CR ( 1) C 1 0.99973 -10.04172 37(v) 20. CR ( 1) C 2 0.99968 -10.04255 28(v),47(v) 21. CR ( 1) C 3 0.99967 -10.03863 57(v),38(v),40(v) 22. CR ( 1) C 4 0.99966 -10.04043 47(v),50(v) 23. CR ( 1) C 5 0.99967 -10.04847 77(v),57(v) 24. CR ( 1) C 6 0.99973 -10.05418 67(v),69(v) 25. LP*( 1) C 6 0.03705 0.01452 26. RY*( 1) C 1 0.00101 0.94060 27. RY*( 2) C 1 0.00066 1.01830 28. RY*( 3) C 1 0.00013 0.66882 29. RY*( 4) C 1 0.00006 1.48930 30. RY*( 5) C 1 0.00000 3.97171 31. RY*( 6) C 1 0.00000 2.08069 32. RY*( 7) C 1 0.00000 1.73189 33. RY*( 8) C 1 0.00000 1.92813 34. RY*( 9) C 1 0.00000 1.82409 35. RY*( 10) C 1 0.00000 2.06848 36. RY*( 1) C 2 0.00139 1.07429 37. RY*( 2) C 2 0.00102 0.95236 38. RY*( 3) C 2 0.00049 0.97423 39. RY*( 4) C 2 0.00013 1.88043 40. RY*( 5) C 2 0.00009 1.22775 41. RY*( 6) C 2 0.00005 2.08348 42. RY*( 7) C 2 0.00003 2.20709 43. RY*( 8) C 2 0.00000 1.94791 44. RY*( 9) C 2 0.00000 3.96015 45. RY*( 10) C 2 0.00000 2.03658 46. RY*( 1) C 3 0.00153 1.10233 47. RY*( 2) C 3 0.00117 0.85894 48. RY*( 3) C 3 0.00095 1.04746 49. RY*( 4) C 3 0.00012 1.88909 50. RY*( 5) C 3 0.00010 1.29056 51. RY*( 6) C 3 0.00007 2.05806 52. RY*( 7) C 3 0.00002 2.21082 53. RY*( 8) C 3 0.00000 1.96010 54. RY*( 9) C 3 0.00000 4.08413 55. RY*( 10) C 3 0.00000 2.04552 56. RY*( 1) C 4 0.00150 1.08951 57. RY*( 2) C 4 0.00116 0.82922 58. RY*( 3) C 4 0.00096 1.03059 59. RY*( 4) C 4 0.00013 1.85949 60. RY*( 5) C 4 0.00010 1.31080 61. RY*( 6) C 4 0.00006 2.10173 62. RY*( 7) C 4 0.00002 2.20820 63. RY*( 8) C 4 0.00000 1.96736 64. RY*( 9) C 4 0.00000 4.05886 65. RY*( 10) C 4 0.00000 2.04911 66. RY*( 1) C 5 0.00144 0.95815 67. RY*( 2) C 5 0.00113 0.91540 68. RY*( 3) C 5 0.00051 1.00621 69. RY*( 4) C 5 0.00014 1.30872 70. RY*( 5) C 5 0.00003 1.87153 71. RY*( 6) C 5 0.00004 2.22870 72. RY*( 7) C 5 0.00000 3.82686 73. RY*( 8) C 5 0.00000 1.99727 74. RY*( 9) C 5 0.00001 2.19290 75. RY*( 10) C 5 0.00000 2.06986 76. RY*( 1) C 6 0.00087 1.17725 77. RY*( 2) C 6 0.00013 0.64602 78. RY*( 3) C 6 0.00007 1.05568 79. RY*( 4) C 6 0.00000 4.05780 80. RY*( 5) C 6 0.00001 0.70865 81. RY*( 6) C 6 0.00000 2.11432 82. RY*( 7) C 6 0.00000 1.90186 83. RY*( 8) C 6 0.00001 1.97480 84. RY*( 9) C 6 0.00000 1.84520 85. RY*( 10) C 6 0.00000 1.98625 86. RY*( 1) H 7 0.00029 0.61414 87. RY*( 1) H 8 0.00039 0.63240 88. RY*( 1) H 9 0.00057 0.67665 89. RY*( 1) H 10 0.00072 0.66259 90. RY*( 1) H 11 0.00081 0.67099 91. RY*( 1) H 12 0.00088 0.68098 92. RY*( 1) H 13 0.00088 0.68107 93. RY*( 1) H 14 0.00089 0.67998 94. RY*( 1) H 15 0.00082 0.67065 95. RY*( 1) H 16 0.00082 0.67064 96. RY*( 1) H 17 0.00041 0.65076 97. RY*( 1) H 18 0.00055 0.66311 98. RY*( 1) H 19 0.00055 0.66307 99. BD*( 1) C 1 - C 2 0.00324 0.40240 100. BD*( 1) C 1 - H 17 0.00248 0.46337 101. BD*( 1) C 1 - H 18 0.00402 0.45748 102. BD*( 1) C 1 - H 19 0.00402 0.45743 103. BD*( 1) C 2 - C 3 0.00665 0.40506 104. BD*( 1) C 2 - H 15 0.00726 0.45805 105. BD*( 1) C 2 - H 16 0.00728 0.45768 106. BD*( 1) C 3 - C 4 0.00591 0.40945 107. BD*( 1) C 3 - H 13 0.00782 0.45215 108. BD*( 1) C 3 - H 14 0.00779 0.45260 109. BD*( 1) C 4 - C 5 0.00612 0.39805 110. BD*( 1) C 4 - H 11 0.00716 0.45889 111. BD*( 1) C 4 - H 12 0.00740 0.45335 112. BD*( 1) C 5 - C 6 0.00265 0.46352 113. BD*( 1) C 5 - H 9 0.00468 0.44340 114. BD*( 1) C 5 - H 10 0.00651 0.45377 115. BD*( 1) C 6 - H 7 0.00199 0.49903 116. BD*( 1) C 6 - H 8 0.00311 0.49367 ------------------------------- Total Lewis 23.84090 ( 99.3371%) Valence non-Lewis 0.13316 ( 0.5548%) Rydberg non-Lewis 0.02594 ( 0.1081%) ------------------------------- 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 1-hexyl radical alt\\0,2\C\C,1,1.532126646\C,2,1.534088556,1,11 3.2414162\C,3,1.533269781,2,113.5477752,1,179.9757635,0\C,4,1.53864532 3,3,113.4226024,2,179.8837355,0\C,5,1.491712017,4,113.7678878,3,-178.3 345203,0\H,6,1.08556411,5,121.1826256,4,-156.2451405,0\H,6,1.086619636 ,5,120.5826366,4,33.8443632,0\H,5,1.107897618,4,108.2269103,3,-55.6079 7764,0\H,5,1.100297705,4,109.6292908,3,58.19819421,0\H,4,1.098870213,3 ,109.6126867,2,-57.95846369,0\H,4,1.100018929,3,109.3957181,2,58.00260 813,0\H,3,1.100490934,2,109.2238131,1,-57.73344212,0\H,3,1.100423858,2 ,109.1832673,1,57.70573007,0\H,2,1.099303655,1,109.457635,3,122.106029 1,0\H,2,1.099361252,1,109.4566094,3,-122.1040832,0\H,1,1.096039121,2,1 11.4499959,3,-179.998594,0\H,1,1.09706154,2,111.183069,3,-59.86498428, 0\H,1,1.097068463,2,111.1882647,3,59.86218243,0\\Version=ES64L-G16RevC .01\State=2-A\HF=-236.4127206\S2=0.753882\S2-1=0.\S2A=0.75001\RMSD=2.9 01e-09\Dipole=0.0057854,-0.0319693,-0.0863391\Quadrupole=0.4388606,0.3 622866,-0.8011472,0.3331138,-0.1297231,-0.2726334\PG=C01 [X(C6H13)]\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 45.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 8 08:51:16 2024.