Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379066/Gau-18883.inp" -scrdir="/scratch/webmo-13362/379066/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- C6H13(+1) tertiary cation ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 C 8 B8 3 A7 2 D6 0 H 9 B9 8 A8 3 D7 0 H 9 B10 8 A9 3 D8 0 H 9 B11 8 A10 3 D9 0 H 8 B12 3 A11 2 D10 0 H 8 B13 3 A12 2 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 1.58073 B2 1.46534 B3 1.47239 B4 1.09162 B5 1.10664 B6 1.09648 B7 1.46485 B8 1.58084 B9 1.093 B10 1.09229 B11 1.09239 B12 1.0939 B13 1.09466 B14 1.09352 B15 1.09452 B16 1.09209 B17 1.09283 B18 1.09276 A1 106.61874 A2 120.41764 A3 114.08728 A4 106.21592 A5 111.72025 A6 120.08687 A7 105.97035 A8 106.33105 A9 111.71385 A10 111.62495 A11 112.24079 A12 111.4701 A13 108.3441 A14 107.8446 A15 111.47771 A16 106.44269 A17 111.6416 D1 -79.98632 D2 -20.28292 D3 98.70021 D4 -147.7331 D5 98.52575 D6 88.85543 D7 -179.78565 D8 -61.26648 D9 61.78441 D10 -153.0035 D11 -28.24118 D12 120.3902 D13 -119.99868 D14 64.01334 D15 -177.45122 D16 -59.07183 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 1.580730 3 6 0 1.404127 0.000000 1.999818 4 6 0 2.181601 -1.250382 2.001462 5 1 0 1.570656 -2.154859 2.018547 6 1 0 2.769393 -1.250038 1.063836 7 1 0 2.932765 -1.260093 2.800169 8 6 0 2.054060 1.253482 2.389904 9 6 0 1.791440 1.415449 3.940345 10 1 0 2.270997 2.351715 4.237131 11 1 0 0.724462 1.480648 4.164844 12 1 0 2.235902 0.597245 4.511574 13 1 0 3.134965 1.228640 2.223621 14 1 0 1.605002 2.112722 1.881630 15 1 0 -0.525086 0.895339 1.924887 16 1 0 -0.520912 -0.902294 1.916131 17 1 0 0.445283 -0.913505 -0.399856 18 1 0 -1.047101 0.046611 -0.309332 19 1 0 0.522047 0.871304 -0.403009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.580730 0.000000 3 C 2.443532 1.465336 0.000000 4 C 3.213828 2.549481 1.472387 0.000000 5 H 3.344385 2.702233 2.161366 1.091616 0.000000 6 H 3.219298 3.082095 2.074273 1.106635 1.779647 7 H 4.246162 3.417013 2.136616 1.096482 1.807451 8 C 3.391463 2.538728 1.464854 2.537023 3.462423 9 C 4.554017 3.283372 2.432930 3.319359 4.060684 10 H 5.351754 4.212417 3.359702 4.240437 5.071667 11 H 4.479184 3.065096 2.709539 3.776507 4.305758 12 H 5.070529 3.734409 2.712465 3.117264 3.772508 13 H 4.035102 3.427954 2.134348 2.665296 3.733253 14 H 3.252715 2.670237 2.125538 3.414278 4.269915 15 H 2.186901 1.093523 2.128171 3.454872 3.701975 16 H 2.181065 1.094522 2.127655 2.726174 2.440096 17 H 1.092087 2.226093 2.740859 2.982384 2.942124 18 H 1.092831 2.161233 3.367917 4.176898 4.137408 19 H 1.092758 2.228659 2.703852 3.610700 4.015119 6 7 8 9 10 6 H 0.000000 7 H 1.744031 0.000000 8 C 2.921946 2.694160 0.000000 9 C 4.041722 3.124284 1.580844 0.000000 10 H 4.826057 3.943090 2.159959 1.093001 0.000000 11 H 4.610276 3.774998 2.229315 1.092288 1.776444 12 H 3.947653 2.619968 2.228272 1.092386 1.776152 13 H 2.760903 2.562632 1.093903 2.187944 2.462105 14 H 3.651403 3.739325 1.094663 2.181571 2.459482 15 H 4.024630 4.167583 2.645090 3.114302 3.909679 16 H 3.416642 3.582936 3.391506 3.849201 4.875487 17 H 2.767153 4.067905 3.881592 5.106222 5.957898 18 H 4.258229 5.216877 4.284812 5.290632 6.082237 19 H 3.420861 4.540348 3.208346 4.557650 5.175069 11 12 13 14 15 11 H 0.000000 12 H 1.784678 0.000000 13 H 3.105219 2.538051 0.000000 14 H 2.527436 3.100211 1.799818 0.000000 15 H 2.630849 3.795111 3.687317 2.453807 0.000000 16 H 3.505151 4.072465 4.242743 3.689312 1.797660 17 H 5.162015 5.441583 4.325021 3.963354 3.101284 18 H 5.021270 5.858536 5.030181 4.012827 2.446339 19 H 4.612760 5.212056 3.722125 2.816644 2.552677 16 17 18 19 16 H 0.000000 17 H 2.509473 0.000000 18 H 2.475880 1.776859 0.000000 19 H 3.100294 1.786462 1.775139 0.000000 Stoichiometry C6H13(1+) 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 -2.255406 -0.581073 0.306116 2 6 0 -1.006788 -0.546909 -0.662641 3 6 0 0.005610 0.289202 -0.012120 4 6 0 -0.084646 1.757281 -0.079359 5 1 0 -0.706747 2.128460 -0.895963 6 1 0 -0.539919 2.082957 0.875263 7 1 0 0.907117 2.224836 -0.087857 8 6 0 1.099112 -0.332150 0.738860 9 6 0 2.257096 -0.584170 -0.307384 10 1 0 3.075286 -1.051635 0.246415 11 1 0 1.941118 -1.260455 -1.104811 12 1 0 2.617204 0.350943 -0.742348 13 1 0 1.482965 0.320995 1.527962 14 1 0 0.801889 -1.301759 1.150934 15 1 0 -0.654034 -1.572039 -0.805697 16 1 0 -1.332943 -0.117583 -1.615154 17 1 0 -2.697693 0.410523 0.423477 18 1 0 -2.990382 -1.242171 -0.159758 19 1 0 -1.993723 -0.986157 1.286702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9867918 2.2697593 1.8639658 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 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 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.7889208929 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 116 RedAO= T EigKep= 3.81D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=24029865. 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. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 10 ShMem 1 Linda. SCF Done: E(RB3LYP) = -236.188527462 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 1-A. Alpha occ. eigenvalues -- -10.49080 -10.39287 -10.39230 -10.38934 -10.36939 Alpha occ. eigenvalues -- -10.36927 -1.05506 -0.95275 -0.92873 -0.84521 Alpha occ. eigenvalues -- -0.81807 -0.73188 -0.67581 -0.67406 -0.63793 Alpha occ. eigenvalues -- -0.61077 -0.59986 -0.58810 -0.56429 -0.55803 Alpha occ. eigenvalues -- -0.55006 -0.54303 -0.53372 -0.53177 Alpha virt. eigenvalues -- -0.30129 -0.09755 -0.05843 -0.04847 -0.04369 Alpha virt. eigenvalues -- -0.03067 -0.02546 -0.02010 -0.00608 0.00587 Alpha virt. eigenvalues -- 0.01545 0.01750 0.02216 0.03022 0.03672 Alpha virt. eigenvalues -- 0.04380 0.06537 0.12244 0.13968 0.29886 Alpha virt. eigenvalues -- 0.31671 0.32071 0.34104 0.35758 0.37837 Alpha virt. eigenvalues -- 0.39099 0.41356 0.42818 0.45978 0.46491 Alpha virt. eigenvalues -- 0.49714 0.54364 0.55713 0.57723 0.62499 Alpha virt. eigenvalues -- 0.65119 0.65362 0.66573 0.68682 0.70837 Alpha virt. eigenvalues -- 0.71905 0.72826 0.73971 0.75023 0.76198 Alpha virt. eigenvalues -- 0.79317 0.79623 0.80896 0.83192 0.88852 Alpha virt. eigenvalues -- 0.90543 1.01481 1.04082 1.13760 1.17850 Alpha virt. eigenvalues -- 1.19400 1.36402 1.44626 1.47144 1.48308 Alpha virt. eigenvalues -- 1.55990 1.59887 1.65143 1.67519 1.69681 Alpha virt. eigenvalues -- 1.70462 1.75066 1.80430 1.87101 1.88555 Alpha virt. eigenvalues -- 1.92922 1.98547 2.02152 2.05970 2.10786 Alpha virt. eigenvalues -- 2.11743 2.12315 2.13430 2.14749 2.19126 Alpha virt. eigenvalues -- 2.24861 2.32860 2.40117 2.46520 2.58261 Alpha virt. eigenvalues -- 2.59551 3.90261 3.98681 4.03658 4.18889 Alpha virt. eigenvalues -- 4.27729 4.31648 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.49080 -10.39287 -10.39230 -10.38934 -10.36939 1 1 C 1S -0.00013 0.00002 0.00319 -0.00004 0.99293 2 2S -0.00050 0.00012 -0.00017 0.00005 0.04991 3 2PX -0.00014 -0.00002 0.00005 -0.00007 0.00045 4 2PY -0.00010 -0.00002 0.00005 -0.00005 0.00009 5 2PZ -0.00005 0.00001 0.00002 0.00002 -0.00020 6 3S 0.00217 -0.00093 0.00550 -0.00049 -0.01670 7 3PX 0.00131 -0.00041 0.00187 -0.00005 -0.00110 8 3PY 0.00078 0.00001 -0.00005 0.00003 -0.00020 9 3PZ 0.00004 0.00013 -0.00143 0.00003 0.00049 10 4XX -0.00002 -0.00003 -0.00029 -0.00003 -0.00919 11 4YY -0.00016 0.00007 -0.00016 -0.00002 -0.00905 12 4ZZ -0.00015 0.00005 -0.00029 -0.00001 -0.00911 13 4XY 0.00006 0.00001 -0.00001 -0.00003 -0.00001 14 4XZ -0.00004 -0.00001 0.00015 -0.00001 0.00009 15 4YZ -0.00003 0.00002 -0.00004 0.00001 0.00001 16 2 C 1S 0.00167 -0.00956 0.99298 0.00157 -0.00342 17 2S 0.00004 -0.00091 0.05067 -0.00023 -0.00024 18 2PX -0.00017 -0.00009 0.00016 0.00003 0.00003 19 2PY -0.00008 0.00002 0.00028 -0.00012 -0.00005 20 2PZ -0.00008 -0.00010 0.00037 -0.00002 -0.00014 21 3S 0.00288 0.00248 -0.02156 0.00145 0.00301 22 3PX 0.00216 0.00028 -0.00034 0.00027 -0.00177 23 3PY 0.00066 0.00081 -0.00129 0.00030 -0.00034 24 3PZ 0.00000 0.00071 -0.00222 0.00049 0.00109 25 4XX -0.00024 -0.00001 -0.00905 -0.00005 -0.00032 26 4YY -0.00016 0.00006 -0.00886 -0.00011 -0.00008 27 4ZZ -0.00018 -0.00008 -0.00896 -0.00009 -0.00025 28 4XY -0.00016 0.00004 -0.00003 0.00001 -0.00004 29 4XZ -0.00008 0.00003 0.00012 0.00008 0.00020 30 4YZ -0.00015 0.00004 -0.00002 0.00002 -0.00003 31 3 C 1S 0.99308 -0.00185 -0.00187 -0.00172 -0.00007 32 2S 0.04919 -0.00014 -0.00015 -0.00022 -0.00048 33 2PX 0.00000 -0.00011 0.00008 -0.00001 0.00016 34 2PY -0.00001 0.00012 0.00019 -0.00029 0.00003 35 2PZ 0.00001 -0.00022 0.00018 0.00005 -0.00002 36 3S -0.01777 0.00367 0.00379 0.00372 0.00227 37 3PX 0.00001 0.00334 -0.00286 -0.00016 -0.00083 38 3PY 0.00005 -0.00179 -0.00269 0.00363 -0.00031 39 3PZ 0.00001 0.00225 -0.00200 -0.00022 0.00012 40 4XX -0.00874 -0.00025 -0.00023 -0.00018 -0.00006 41 4YY -0.00864 -0.00014 -0.00022 -0.00050 -0.00015 42 4ZZ -0.00889 -0.00017 -0.00015 -0.00013 -0.00017 43 4XY 0.00000 0.00011 -0.00013 0.00002 0.00006 44 4XZ 0.00017 -0.00017 -0.00013 -0.00003 -0.00003 45 4YZ 0.00000 0.00009 -0.00014 0.00003 0.00002 46 4 C 1S 0.00145 -0.00138 -0.00172 0.99287 0.00005 47 2S -0.00024 -0.00040 -0.00044 0.05049 0.00004 48 2PX -0.00006 -0.00007 0.00011 0.00001 0.00003 49 2PY 0.00029 0.00006 0.00005 -0.00037 0.00004 50 2PZ 0.00005 -0.00009 0.00001 0.00024 -0.00001 51 3S 0.00446 0.00167 0.00200 -0.01828 -0.00036 52 3PX 0.00032 -0.00019 -0.00005 -0.00011 0.00022 53 3PY -0.00214 -0.00078 -0.00080 0.00171 0.00025 54 3PZ -0.00024 0.00008 0.00046 -0.00072 0.00000 55 4XX -0.00013 -0.00006 -0.00008 -0.00922 -0.00001 56 4YY -0.00055 0.00001 0.00000 -0.00923 -0.00001 57 4ZZ -0.00013 -0.00013 -0.00010 -0.00922 -0.00002 58 4XY 0.00003 0.00003 -0.00004 0.00001 -0.00006 59 4XZ -0.00003 0.00004 0.00006 0.00002 -0.00001 60 4YZ 0.00001 0.00004 -0.00004 -0.00002 0.00001 61 5 H 1S -0.00015 -0.00004 -0.00011 -0.00003 0.00005 62 2S -0.00010 0.00005 0.00006 0.00242 -0.00005 63 6 H 1S -0.00016 -0.00006 -0.00006 0.00006 0.00002 64 2S 0.00046 -0.00031 -0.00044 0.00293 -0.00003 65 7 H 1S -0.00015 -0.00012 -0.00003 0.00001 -0.00001 66 2S -0.00012 0.00015 0.00011 0.00263 -0.00005 67 8 C 1S 0.00169 0.99299 0.00938 0.00126 0.00000 68 2S 0.00008 0.05068 0.00008 -0.00028 0.00012 69 2PX 0.00017 -0.00021 0.00010 0.00001 -0.00003 70 2PY -0.00007 0.00016 0.00004 -0.00011 -0.00001 71 2PZ 0.00006 -0.00043 0.00009 0.00005 0.00000 72 3S 0.00271 -0.02155 0.00182 0.00155 -0.00075 73 3PX -0.00215 0.00055 -0.00038 -0.00034 0.00049 74 3PY 0.00067 -0.00067 0.00060 0.00016 0.00012 75 3PZ 0.00021 0.00254 -0.00063 -0.00070 0.00013 76 4XX -0.00025 -0.00902 -0.00018 -0.00004 0.00000 77 4YY -0.00009 -0.00886 -0.00012 -0.00010 0.00005 78 4ZZ -0.00023 -0.00898 -0.00023 -0.00009 0.00006 79 4XY 0.00016 0.00006 -0.00005 -0.00001 -0.00002 80 4XZ -0.00012 0.00012 0.00003 0.00008 0.00000 81 4YZ 0.00010 -0.00001 -0.00005 0.00001 -0.00001 82 9 C 1S -0.00014 0.00309 0.00005 0.00002 -0.00139 83 2S -0.00054 -0.00018 0.00011 0.00010 -0.00010 84 2PX 0.00015 -0.00006 0.00003 0.00004 0.00002 85 2PY -0.00008 0.00003 -0.00002 -0.00001 -0.00001 86 2PZ 0.00006 -0.00004 0.00000 0.00001 0.00002 87 3S 0.00236 0.00559 -0.00067 -0.00066 0.00012 88 3PX -0.00148 -0.00170 0.00032 0.00022 -0.00024 89 3PY 0.00071 0.00032 -0.00006 -0.00012 0.00001 90 3PZ -0.00011 0.00162 -0.00009 -0.00017 -0.00011 91 4XX -0.00003 -0.00028 -0.00005 -0.00001 0.00002 92 4YY -0.00015 -0.00015 0.00003 -0.00001 0.00000 93 4ZZ -0.00017 -0.00032 0.00005 0.00004 -0.00002 94 4XY -0.00007 0.00004 0.00000 0.00004 0.00001 95 4XZ -0.00005 0.00014 0.00000 0.00001 -0.00001 96 4YZ 0.00002 -0.00001 -0.00002 -0.00001 0.00001 97 10 H 1S -0.00002 -0.00020 0.00001 0.00002 0.00002 98 2S 0.00067 -0.00039 0.00006 0.00008 0.00008 99 11 H 1S -0.00018 -0.00020 0.00006 0.00003 -0.00005 100 2S -0.00033 -0.00010 -0.00005 0.00002 -0.00001 101 12 H 1S -0.00021 -0.00020 0.00003 0.00005 -0.00002 102 2S -0.00031 -0.00008 0.00004 -0.00005 0.00002 103 13 H 1S -0.00007 0.00010 -0.00004 -0.00011 0.00001 104 2S -0.00017 0.00257 0.00002 0.00018 -0.00005 105 14 H 1S -0.00011 0.00013 -0.00013 -0.00001 0.00009 106 2S -0.00024 0.00266 0.00022 0.00007 0.00005 107 15 H 1S -0.00010 -0.00014 0.00013 -0.00003 -0.00016 108 2S -0.00033 0.00021 0.00267 0.00010 0.00010 109 16 H 1S -0.00010 -0.00003 0.00011 -0.00006 -0.00014 110 2S 0.00002 -0.00001 0.00263 -0.00010 0.00017 111 17 H 1S -0.00015 0.00003 -0.00020 -0.00003 -0.00004 112 2S -0.00044 0.00004 -0.00004 0.00012 0.00280 113 18 H 1S -0.00002 0.00002 -0.00019 0.00003 -0.00003 114 2S 0.00065 0.00009 -0.00036 0.00011 0.00242 115 19 H 1S -0.00021 0.00008 -0.00022 0.00005 -0.00002 116 2S -0.00019 -0.00002 -0.00010 0.00001 0.00278 6 7 8 9 10 O O O O O Eigenvalues -- -10.36927 -1.05506 -0.95275 -0.92873 -0.84521 1 1 C 1S 0.00138 -0.03771 -0.09509 0.06480 -0.11627 2 2S 0.00003 0.07101 0.17987 -0.12281 0.22604 3 2PX -0.00001 0.03070 0.03771 -0.02041 -0.03563 4 2PY -0.00001 0.00614 0.00395 0.00684 -0.00267 5 2PZ -0.00001 -0.01459 -0.02912 0.01592 0.01072 6 3S 0.00017 0.04597 0.15748 -0.11364 0.23549 7 3PX 0.00019 0.00221 0.00996 -0.00501 -0.00048 8 3PY 0.00004 0.00047 0.00255 -0.00176 0.00166 9 3PZ 0.00005 -0.00063 -0.00253 0.00380 0.00421 10 4XX 0.00000 0.00331 0.00258 -0.00136 -0.00474 11 4YY -0.00003 -0.00088 -0.00114 0.00121 0.00282 12 4ZZ -0.00003 0.00037 0.00057 -0.00052 -0.00014 13 4XY -0.00001 0.00088 0.00074 0.00036 -0.00053 14 4XZ -0.00001 -0.00262 -0.00317 0.00141 0.00460 15 4YZ -0.00001 -0.00025 -0.00012 -0.00027 0.00070 16 2 C 1S 0.00002 -0.09215 -0.11409 0.06610 0.03416 17 2S 0.00012 0.17235 0.21882 -0.12731 -0.06821 18 2PX -0.00001 0.04117 -0.02996 0.01718 -0.12335 19 2PY -0.00001 0.03935 0.01655 0.03005 -0.02443 20 2PZ 0.00001 0.03812 0.02516 -0.01910 0.00814 21 3S -0.00086 0.13325 0.19395 -0.11745 -0.07468 22 3PX -0.00042 0.00378 -0.00774 -0.00032 -0.03321 23 3PY -0.00001 0.00628 0.00445 0.01091 0.00210 24 3PZ -0.00024 0.00845 0.00275 -0.00633 -0.00104 25 4XX -0.00003 0.00105 -0.00240 -0.00079 0.00255 26 4YY 0.00005 0.00028 -0.00067 0.00315 -0.00154 27 4ZZ 0.00003 -0.00060 0.00073 -0.00076 0.00290 28 4XY 0.00001 0.00387 -0.00140 0.00366 -0.00247 29 4XZ 0.00000 0.00371 -0.00321 0.00189 -0.01056 30 4YZ 0.00001 0.00314 -0.00040 0.00141 -0.00218 31 3 C 1S -0.00007 -0.15251 -0.00057 -0.03188 0.07486 32 2S -0.00050 0.30767 0.00107 0.06655 -0.16324 33 2PX -0.00015 0.00060 -0.14086 -0.00872 -0.00371 34 2PY 0.00005 -0.00632 -0.01037 0.18237 0.12217 35 2PZ 0.00002 0.00319 -0.07199 -0.00470 -0.00268 36 3S 0.00243 0.20475 0.00207 0.05398 -0.13951 37 3PX 0.00073 -0.00020 -0.02672 -0.00206 0.00307 38 3PY -0.00039 0.00092 -0.00129 0.03133 0.01840 39 3PZ -0.00013 0.00191 -0.01047 0.00120 0.00220 40 4XX -0.00006 -0.00297 -0.00085 -0.00993 0.00319 41 4YY -0.00018 0.00023 0.00154 0.01075 0.00730 42 4ZZ -0.00016 -0.01086 -0.00075 -0.00483 0.00129 43 4XY -0.00006 0.00011 0.00970 -0.00181 -0.00133 44 4XZ -0.00002 0.00828 -0.00095 -0.00354 -0.00684 45 4YZ 0.00000 0.00004 0.00525 -0.00074 -0.00072 46 4 C 1S 0.00002 -0.08242 -0.00101 -0.15464 -0.07313 47 2S 0.00008 0.15471 0.00225 0.29693 0.14245 48 2PX -0.00001 0.00381 -0.02359 0.00132 -0.00325 49 2PY 0.00002 -0.06732 -0.00253 -0.02802 0.05427 50 2PZ 0.00000 0.00828 -0.01071 0.01514 0.00665 51 3S -0.00054 0.11722 0.00043 0.28676 0.15988 52 3PX -0.00026 0.00025 -0.00871 0.00077 -0.00489 53 3PY 0.00024 -0.00811 -0.00032 -0.00461 0.00709 54 3PZ 0.00001 0.00499 -0.00493 0.00817 0.00176 55 4XX -0.00001 -0.00205 -0.00071 0.00021 0.00353 56 4YY 0.00003 0.00721 0.00040 -0.00194 -0.00775 57 4ZZ 0.00003 -0.00207 0.00039 0.00083 0.00297 58 4XY 0.00005 -0.00054 0.00232 0.00041 0.00096 59 4XZ 0.00000 0.00010 0.00017 0.00003 -0.00007 60 4YZ -0.00001 -0.00094 0.00110 -0.00055 0.00034 61 5 H 1S 0.00002 0.03620 0.00830 0.09074 0.05874 62 2S -0.00001 0.00275 0.00252 0.01317 0.01469 63 6 H 1S 0.00001 0.04128 0.00083 0.10098 0.06314 64 2S 0.00004 0.00030 0.00114 0.01448 0.02020 65 7 H 1S 0.00007 0.03815 -0.00810 0.09469 0.06216 66 2S -0.00002 0.00191 -0.00318 0.01251 0.02254 67 8 C 1S -0.00332 -0.09346 0.11390 0.06287 0.02770 68 2S -0.00024 0.17466 -0.21847 -0.12079 -0.05498 69 2PX -0.00001 -0.04623 -0.02485 -0.02213 0.11879 70 2PY -0.00002 0.02785 -0.00941 0.03716 -0.01945 71 2PZ 0.00015 -0.04350 0.02958 0.01895 -0.00603 72 3S 0.00300 0.13491 -0.19406 -0.11328 -0.06624 73 3PX 0.00171 -0.00376 -0.00636 0.00020 0.03370 74 3PY -0.00046 0.00286 -0.00400 0.01302 0.00343 75 3PZ -0.00113 -0.01088 0.00390 0.00483 0.00115 76 4XX -0.00030 0.00164 0.00292 0.00000 0.00062 77 4YY -0.00008 -0.00124 0.00030 0.00240 0.00003 78 4ZZ -0.00028 0.00015 -0.00081 -0.00101 0.00283 79 4XY 0.00007 -0.00300 -0.00057 -0.00349 0.00009 80 4XZ 0.00019 0.00454 0.00316 0.00292 -0.01068 81 4YZ -0.00002 -0.00263 -0.00061 -0.00178 0.00320 82 9 C 1S 0.99293 -0.03837 0.09334 0.06821 -0.11201 83 2S 0.04992 0.07222 -0.17647 -0.12964 0.21777 84 2PX -0.00043 -0.02996 0.03435 0.01975 0.03416 85 2PY 0.00014 0.00889 -0.01028 0.00228 -0.00420 86 2PZ 0.00022 0.01574 -0.03098 -0.01791 -0.00944 87 3S -0.01670 0.04560 -0.15500 -0.11950 0.22716 88 3PX 0.00107 -0.00225 0.00946 0.00490 0.00121 89 3PY -0.00034 0.00103 -0.00260 -0.00238 -0.00019 90 3PZ -0.00052 0.00059 -0.00321 -0.00309 -0.00237 91 4XX -0.00917 0.00297 -0.00209 -0.00121 -0.00392 92 4YY -0.00906 -0.00079 0.00104 0.00107 0.00218 93 4ZZ -0.00911 0.00056 -0.00096 -0.00073 -0.00016 94 4XY 0.00004 -0.00140 0.00139 -0.00006 0.00128 95 4XZ 0.00009 -0.00267 0.00315 0.00125 0.00435 96 4YZ -0.00002 0.00068 -0.00066 -0.00016 -0.00136 97 10 H 1S -0.00003 0.01526 -0.05127 -0.04056 0.08624 98 2S 0.00240 -0.00002 -0.00757 -0.00668 0.02285 99 11 H 1S -0.00003 0.01910 -0.04933 -0.04088 0.07667 100 2S 0.00279 0.00214 -0.00315 -0.00812 0.01543 101 12 H 1S -0.00003 0.01895 -0.05152 -0.03596 0.08304 102 2S 0.00279 0.00195 -0.00658 -0.00063 0.02327 103 13 H 1S -0.00015 0.04186 -0.06798 -0.02900 -0.00791 104 2S 0.00016 0.00212 -0.00787 -0.00391 -0.00130 105 14 H 1S -0.00015 0.04268 -0.06061 -0.04796 -0.02562 106 2S 0.00015 0.00213 -0.00572 -0.00828 -0.00105 107 15 H 1S 0.00008 0.04201 0.05961 -0.05019 -0.03022 108 2S 0.00000 0.00226 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-0.00230 0.00496 11 4YY -0.00335 0.00345 -0.00209 0.00282 -0.00628 12 4ZZ 0.00089 -0.00303 0.00353 -0.00057 0.00057 13 4XY 0.00094 0.00029 0.00001 0.00235 -0.00035 14 4XZ -0.00776 0.00627 -0.00014 -0.00418 -0.00434 15 4YZ -0.00046 -0.00205 0.00435 0.00067 -0.00157 16 2 C 1S -0.07783 0.06870 -0.02157 -0.01445 -0.02399 17 2S 0.15654 -0.13739 0.04135 0.02813 0.05335 18 2PX 0.07643 0.06451 -0.05348 -0.13490 -0.03263 19 2PY 0.03060 0.12156 -0.18415 0.15946 -0.09424 20 2PZ -0.06585 0.12243 -0.12552 -0.14611 0.12416 21 3S 0.16937 -0.18250 0.07560 0.05202 0.06611 22 3PX 0.02388 0.01053 -0.01336 -0.06366 -0.01108 23 3PY 0.01680 0.03816 -0.07772 0.08542 -0.05649 24 3PZ -0.02579 0.03482 -0.04775 -0.06804 0.04706 25 4XX -0.00673 0.00691 0.00157 -0.00419 -0.00607 26 4YY 0.00448 -0.00316 0.00369 -0.00112 0.00249 27 4ZZ -0.00321 -0.00003 -0.00164 0.00541 0.00173 28 4XY -0.00037 0.01115 -0.00687 0.00122 -0.00334 29 4XZ 0.00667 0.00046 -0.00199 0.00010 -0.00260 30 4YZ -0.00144 0.00764 -0.00637 -0.00559 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0.06590 -0.04719 0.01281 111 17 H 1S 0.11554 0.28275 -0.31944 -0.12597 0.05725 112 2S 0.00709 -0.01359 0.13738 -0.01607 0.07586 113 18 H 1S -0.34393 -0.25209 0.35028 0.09464 0.00661 114 2S 0.15453 0.02024 0.10768 -0.03485 -0.05777 115 19 H 1S 0.16396 -0.00996 -0.09182 -0.14760 -0.05208 116 2S -0.04014 -0.07357 0.06803 0.00423 -0.06604 106 107 108 109 110 V V V V V Eigenvalues -- 2.32860 2.40117 2.46520 2.58261 2.59551 1 1 C 1S -0.00080 -0.04892 0.04623 -0.01706 0.01960 2 2S -0.03029 -0.02748 0.02119 -0.03265 0.05339 3 2PX 0.01296 0.14220 -0.11107 0.04327 -0.02792 4 2PY 0.01714 -0.00720 0.00170 -0.02110 -0.00060 5 2PZ -0.01880 -0.11440 0.10824 -0.03213 0.04200 6 3S 0.06818 0.91516 -0.79341 0.28483 -0.35418 7 3PX 0.04879 0.50859 -0.38635 0.14424 -0.23853 8 3PY -0.07109 0.01908 -0.06034 0.05637 -0.02811 9 3PZ -0.02932 -0.38047 0.23019 -0.13425 0.10044 10 4XX -0.12209 0.16772 -0.20797 0.05640 -0.08454 11 4YY 0.02008 -0.38809 0.25803 -0.14790 0.06945 12 4ZZ 0.12905 0.08350 0.09529 0.05916 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53 3PY 0.44527 0.02714 0.49125 0.52706 0.04916 54 3PZ 0.09636 -0.02720 0.05800 -0.10360 0.04644 55 4XX 0.23749 0.04103 0.22064 0.36093 0.02470 56 4YY -0.26491 0.03134 -0.44070 -0.57092 0.05123 57 4ZZ 0.03626 -0.08340 0.36215 0.25891 -0.06892 58 4XY 0.04307 0.20152 0.02931 0.08689 0.32574 59 4XZ -0.15416 -0.12241 -0.06466 0.08750 -0.09709 60 4YZ 0.05639 0.23199 0.05740 0.02910 0.20864 61 5 H 1S 0.14910 0.17578 -0.00066 -0.08996 0.14303 62 2S 0.03939 -0.05504 0.07485 -0.05386 -0.02459 63 6 H 1S -0.03129 -0.03158 -0.12020 0.00146 -0.00598 64 2S 0.00184 0.04284 0.05931 0.00220 0.01342 65 7 H 1S -0.08204 -0.10618 0.01199 -0.09463 -0.09279 66 2S 0.02329 0.04926 0.04329 -0.02612 0.02043 67 8 C 1S 0.05241 -0.03572 -0.00310 -0.02008 -0.02318 68 2S -0.02563 0.12347 0.02797 0.10430 0.13059 69 2PX 0.06303 0.09929 0.20281 -0.19534 -0.27569 70 2PY -0.07534 -0.03187 -0.07009 0.12398 0.12149 71 2PZ 0.17110 -0.13277 -0.01238 -0.08760 -0.12377 72 3S -1.23784 0.29813 -0.29899 0.38731 0.47058 73 3PX 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0.23521 -0.07705 0.00843 0.01091 -0.00043 94 4XY 0.12837 0.11974 0.14995 -0.01811 -0.01838 95 4XZ -0.38848 0.45203 0.39311 -0.10616 -0.19914 96 4YZ 0.03129 -0.17374 -0.03200 0.07954 0.02897 97 10 H 1S 0.16346 -0.08868 -0.01252 0.02041 0.04711 98 2S -0.13604 -0.02898 -0.03718 0.04474 0.06476 99 11 H 1S 0.00474 0.01899 -0.09755 -0.01646 -0.00328 100 2S 0.02653 -0.06081 0.12018 0.00713 -0.00887 101 12 H 1S -0.03937 -0.08045 -0.03749 0.02403 -0.02165 102 2S 0.01807 0.04349 0.04791 -0.04788 0.02112 103 13 H 1S -0.02985 0.08752 0.14236 0.16123 -0.01112 104 2S 0.11919 -0.01238 0.03140 -0.00739 0.04756 105 14 H 1S -0.17130 0.13623 0.05661 -0.07444 0.14200 106 2S 0.15419 -0.04435 0.06890 0.01580 0.03313 107 15 H 1S 0.04272 -0.16641 0.06711 -0.09948 -0.15448 108 2S 0.18123 0.11929 0.08430 0.02047 -0.03993 109 16 H 1S -0.09351 -0.13900 0.09683 0.13008 -0.00243 110 2S 0.09466 0.04111 0.03636 -0.00678 -0.02501 111 17 H 1S -0.11509 0.07076 -0.02265 0.02044 0.01693 112 2S 0.10968 -0.02028 0.04633 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4YZ 0.00284 -0.00374 -0.00465 -0.00453 -0.01171 16 2 C 1S -0.19773 0.18023 0.13849 0.20516 0.31302 17 2S 1.12784 -0.87458 -0.62538 -1.07383 -1.43253 18 2PX 0.03448 0.04027 0.03989 -0.05849 0.01706 19 2PY 0.03018 0.00867 0.04840 0.01442 0.03182 20 2PZ 0.03088 0.00537 0.00882 0.02388 0.08563 21 3S 0.68596 -1.08000 -1.00294 -1.26865 -2.67703 22 3PX -0.14264 -0.09995 -0.21920 0.27828 -0.02578 23 3PY -0.03612 -0.10726 -0.11884 -0.00534 -0.14582 24 3PZ 0.03293 -0.06989 -0.04980 -0.14685 -0.34815 25 4XX -0.66188 0.61181 0.45777 0.78910 1.19210 26 4YY -0.75677 0.66363 0.55149 0.73837 1.08853 27 4ZZ -0.69288 0.63112 0.46694 0.76726 1.17536 28 4XY 0.06118 0.00330 0.04542 -0.03083 0.02572 29 4XZ -0.03232 0.09024 0.08028 -0.11187 -0.05688 30 4YZ 0.05199 -0.00600 0.02941 -0.03246 0.00691 31 3 C 1S -0.26879 0.00006 -0.11649 0.21211 0.00451 32 2S 1.51015 0.01893 0.46457 -0.92357 -0.02871 33 2PX -0.00281 0.10427 0.01177 -0.00014 0.06227 34 2PY 0.01556 -0.01262 0.15285 0.09777 0.01336 35 2PZ -0.00420 0.07109 -0.00494 -0.00793 0.10109 36 3S 0.78689 -0.04549 0.82486 -1.35741 -0.03578 37 3PX -0.00999 -0.50315 -0.05072 0.03126 -0.45977 38 3PY 0.06669 0.00442 -0.53608 -0.38947 -0.09106 39 3PZ -0.00020 -0.21080 0.00621 0.03653 -0.46419 40 4XX -0.98589 0.02233 -0.46442 0.65645 0.04019 41 4YY -0.89402 -0.04799 -0.25503 0.90913 -0.01427 42 4ZZ -0.98855 0.01279 -0.45353 0.70951 0.03696 43 4XY 0.00526 -0.08061 -0.03719 -0.02111 -0.15935 44 4XZ 0.06619 0.02612 -0.08993 -0.03637 0.02456 45 4YZ 0.00165 -0.07569 -0.02667 -0.02887 -0.11211 46 4 C 1S -0.21697 0.04509 -0.36094 -0.23096 0.00575 47 2S 1.39651 -0.26850 1.98676 1.09846 -0.02335 48 2PX 0.00287 0.02008 0.00818 -0.00566 0.02517 49 2PY -0.05660 -0.00972 0.03415 0.11078 -0.00484 50 2PZ -0.00355 0.00903 -0.01847 -0.01073 0.01671 51 3S 0.62274 -0.22197 2.03864 1.98152 -0.00102 52 3PX -0.00731 0.03795 -0.01493 0.00736 -0.05348 53 3PY 0.19923 0.00853 -0.04916 -0.34955 -0.00224 54 3PZ 0.03316 0.00648 0.10081 0.05493 0.03401 55 4XX -0.86813 0.17183 -1.35447 -0.80477 0.01038 56 4YY -0.76392 0.18135 -1.35137 -0.98018 0.01541 57 4ZZ -0.85253 0.17520 -1.36194 -0.82304 0.03527 58 4XY -0.00826 -0.03044 -0.00483 0.01258 -0.00757 59 4XZ -0.01917 0.00082 0.01146 0.01639 0.00847 60 4YZ 0.00166 -0.01335 0.00455 0.00740 -0.02915 61 5 H 1S 0.09236 -0.01422 0.08365 -0.00183 -0.02186 62 2S -0.20296 0.03115 -0.37032 -0.23048 -0.00208 63 6 H 1S 0.06598 -0.00814 0.06916 -0.00016 -0.00267 64 2S -0.22378 0.03496 -0.46193 -0.27210 0.00034 65 7 H 1S 0.08416 -0.00817 0.07625 -0.00395 0.02433 66 2S -0.22127 0.05664 -0.37566 -0.22096 0.00909 67 8 C 1S -0.18619 -0.22916 0.07877 0.18280 -0.33113 68 2S 1.05727 1.13231 -0.31820 -0.94416 1.53458 69 2PX -0.04184 0.04287 -0.04015 0.05953 0.03382 70 2PY 0.02411 -0.01353 0.03947 0.00672 -0.01273 71 2PZ -0.03374 0.01028 -0.00778 -0.02852 0.09679 72 3S 0.64547 1.35204 -0.65429 -1.20598 2.75396 73 3PX 0.13279 -0.11729 0.20649 -0.27594 -0.06742 74 3PY -0.05643 0.10465 -0.06253 0.00839 0.06529 75 3PZ -0.05452 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0.00012 0.08297 0.08380 99 11 H 1S 0.00326 -0.00038 -0.00446 0.20969 100 2S 0.00062 -0.00527 -0.01108 0.09142 0.10396 101 12 H 1S 0.00194 -0.00038 -0.00454 -0.00044 -0.00572 102 2S 0.00037 -0.00536 -0.01146 -0.00579 -0.01363 103 13 H 1S 0.00004 -0.00001 -0.00060 0.00000 0.00031 104 2S 0.00019 -0.00065 -0.00230 0.00030 0.00297 105 14 H 1S 0.00002 -0.00001 -0.00065 -0.00001 -0.00044 106 2S 0.00011 -0.00070 -0.00257 -0.00054 -0.00228 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00022 108 2S 0.00000 0.00000 -0.00003 0.00020 0.00161 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2S 0.00000 0.00000 0.00001 -0.00001 -0.00020 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 101 102 103 104 105 101 12 H 1S 0.20990 102 2S 0.09223 0.10560 103 13 H 1S -0.00001 -0.00042 0.21033 104 2S -0.00052 -0.00219 0.08929 0.10197 105 14 H 1S 0.00000 0.00031 -0.00047 -0.00589 0.21020 106 2S 0.00031 0.00299 -0.00591 -0.01475 0.08871 107 15 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000 108 2S 0.00000 0.00000 0.00001 0.00016 0.00030 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00004 0.00000 -0.00012 0.00002 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00002 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00000 0.00001 0.00000 115 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 -0.00013 0.00014 106 107 108 109 110 106 2S 0.10049 107 15 H 1S 0.00028 0.21115 108 2S 0.00196 0.08949 0.10184 109 16 H 1S 0.00001 -0.00048 -0.00604 0.20999 110 2S 0.00019 -0.00590 -0.01477 0.08828 0.09978 111 17 H 1S 0.00000 0.00000 0.00031 -0.00001 -0.00063 112 2S -0.00001 0.00030 0.00291 -0.00050 -0.00250 113 18 H 1S 0.00000 -0.00001 -0.00073 -0.00001 -0.00064 114 2S -0.00003 -0.00065 -0.00260 -0.00061 -0.00244 115 19 H 1S 0.00013 -0.00001 -0.00048 0.00000 0.00031 116 2S 0.00118 -0.00039 -0.00217 0.00032 0.00307 111 112 113 114 115 111 17 H 1S 0.20996 112 2S 0.09224 0.10489 113 18 H 1S -0.00038 -0.00532 0.20730 114 2S -0.00436 -0.01109 0.08278 0.08325 115 19 H 1S -0.00044 -0.00581 -0.00038 -0.00456 0.20966 116 2S -0.00592 -0.01411 -0.00543 -0.01169 0.09270 116 116 2S 0.10701 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.67928 3 2PX 0.64969 4 2PY 0.74793 5 2PZ 0.70740 6 3S 0.68011 7 3PX 0.29267 8 3PY 0.38286 9 3PZ 0.32105 10 4XX -0.00227 11 4YY 0.00640 12 4ZZ 0.00278 13 4XY 0.00805 14 4XZ 0.00742 15 4YZ 0.00495 16 2 C 1S 1.99214 17 2S 0.68257 18 2PX 0.68521 19 2PY 0.73670 20 2PZ 0.71250 21 3S 0.63593 22 3PX 0.26488 23 3PY 0.32149 24 3PZ 0.30827 25 4XX -0.00650 26 4YY 0.00553 27 4ZZ 0.00353 28 4XY 0.00938 29 4XZ 0.00740 30 4YZ 0.00662 31 3 C 1S 1.99264 32 2S 0.77406 33 2PX 0.60589 34 2PY 0.80644 35 2PZ 0.46681 36 3S 0.53614 37 3PX 0.15722 38 3PY 0.15216 39 3PZ 0.18856 40 4XX -0.00690 41 4YY 0.00056 42 4ZZ -0.01691 43 4XY 0.01201 44 4XZ 0.00630 45 4YZ 0.00912 46 4 C 1S 1.99186 47 2S 0.67868 48 2PX 0.74504 49 2PY 0.68941 50 2PZ 0.73505 51 3S 0.67254 52 3PX 0.39504 53 3PY 0.21832 54 3PZ 0.39091 55 4XX 0.00631 56 4YY -0.00122 57 4ZZ 0.00656 58 4XY 0.00538 59 4XZ 0.00666 60 4YZ 0.00346 61 5 H 1S 0.51634 62 2S 0.24927 63 6 H 1S 0.49732 64 2S 0.24106 65 7 H 1S 0.50888 66 2S 0.24578 67 8 C 1S 1.99215 68 2S 0.68223 69 2PX 0.68377 70 2PY 0.74492 71 2PZ 0.70549 72 3S 0.64009 73 3PX 0.25683 74 3PY 0.34889 75 3PZ 0.28757 76 4XX -0.00624 77 4YY 0.00531 78 4ZZ 0.00009 79 4XY 0.00775 80 4XZ 0.00891 81 4YZ 0.01026 82 9 C 1S 1.99190 83 2S 0.67922 84 2PX 0.66078 85 2PY 0.74213 86 2PZ 0.70265 87 3S 0.68051 88 3PX 0.30883 89 3PY 0.37307 90 3PZ 0.31503 91 4XX -0.00112 92 4YY 0.00455 93 4ZZ -0.00091 94 4XY 0.00612 95 4XZ 0.00903 96 4YZ 0.00971 97 10 H 1S 0.51465 98 2S 0.24889 99 11 H 1S 0.52168 100 2S 0.27316 101 12 H 1S 0.52207 102 2S 0.27519 103 13 H 1S 0.51970 104 2S 0.25725 105 14 H 1S 0.51862 106 2S 0.25649 107 15 H 1S 0.52116 108 2S 0.25894 109 16 H 1S 0.51780 110 2S 0.25405 111 17 H 1S 0.52219 112 2S 0.27460 113 18 H 1S 0.51498 114 2S 0.24882 115 19 H 1S 0.52164 116 2S 0.27600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117084 0.301541 -0.025303 -0.001044 0.000109 -0.000907 2 C 0.301541 5.119872 0.394925 -0.056840 -0.003496 -0.000401 3 C -0.025303 0.394925 4.796882 0.377533 -0.029033 -0.016312 4 C -0.001044 -0.056840 0.377533 5.199598 0.372017 0.343958 5 H 0.000109 -0.003496 -0.029033 0.372017 0.457309 -0.017882 6 H -0.000907 -0.000401 -0.016312 0.343958 -0.017882 0.445927 7 H 0.000214 0.003275 -0.026686 0.364764 -0.020805 -0.015294 8 C -0.003223 -0.047886 0.391904 -0.056151 0.004014 -0.002492 9 C 0.000650 -0.004252 -0.018687 -0.003919 -0.000290 0.000567 10 H -0.000011 0.000001 0.003199 -0.000012 0.000006 -0.000012 11 H 0.000014 0.002421 -0.005560 0.000181 0.000017 -0.000007 12 H -0.000011 0.000031 -0.005105 0.001549 -0.000126 -0.000010 13 H -0.000285 0.004030 -0.038783 -0.003363 0.000107 0.000498 14 H -0.000056 -0.004271 -0.036214 0.004036 -0.000118 -0.000279 15 H -0.023460 0.378065 -0.040018 0.004683 -0.000002 -0.000069 16 H -0.023869 0.369134 -0.030127 -0.006090 0.003579 0.000410 17 H 0.379780 -0.030790 -0.008005 0.003517 0.000218 0.000314 18 H 0.379697 -0.024710 0.003720 -0.000079 -0.000042 0.000044 19 H 0.379291 -0.034998 -0.004227 -0.000355 0.000034 0.000332 7 8 9 10 11 12 1 C 0.000214 -0.003223 0.000650 -0.000011 0.000014 -0.000011 2 C 0.003275 -0.047886 -0.004252 0.000001 0.002421 0.000031 3 C -0.026686 0.391904 -0.018687 0.003199 -0.005560 -0.005105 4 C 0.364764 -0.056151 -0.003919 -0.000012 0.000181 0.001549 5 H -0.020805 0.004014 -0.000290 0.000006 0.000017 -0.000126 6 H -0.015294 -0.002492 0.000567 -0.000012 -0.000007 -0.000010 7 H 0.449045 -0.003821 -0.000005 -0.000019 -0.000009 0.002462 8 C -0.003821 5.131859 0.294426 -0.024363 -0.033102 -0.034112 9 C -0.000005 0.294426 5.124166 0.378260 0.379057 0.379444 10 H -0.000019 -0.024363 0.378260 0.456941 -0.021192 -0.021743 11 H -0.000009 -0.033102 0.379057 -0.021192 0.496490 -0.025574 12 H 0.002462 -0.034112 0.379444 -0.021743 -0.025574 0.499959 13 H 0.001676 0.377039 -0.024626 -0.003563 0.003575 -0.003142 14 H 0.000185 0.373082 -0.022894 -0.003930 -0.003275 0.003604 15 H -0.000143 -0.004902 -0.000038 -0.000033 0.002032 -0.000001 16 H -0.000156 0.003899 -0.000353 0.000011 -0.000221 0.000037 17 H 0.000000 -0.000035 -0.000012 0.000000 0.000001 0.000000 18 H -0.000002 -0.000016 -0.000010 0.000000 0.000001 0.000000 19 H -0.000018 0.001889 0.000003 0.000001 -0.000004 0.000001 13 14 15 16 17 18 1 C -0.000285 -0.000056 -0.023460 -0.023869 0.379780 0.379697 2 C 0.004030 -0.004271 0.378065 0.369134 -0.030790 -0.024710 3 C -0.038783 -0.036214 -0.040018 -0.030127 -0.008005 0.003720 4 C -0.003363 0.004036 0.004683 -0.006090 0.003517 -0.000079 5 H 0.000107 -0.000118 -0.000002 0.003579 0.000218 -0.000042 6 H 0.000498 -0.000279 -0.000069 0.000410 0.000314 0.000044 7 H 0.001676 0.000185 -0.000143 -0.000156 0.000000 -0.000002 8 C 0.377039 0.373082 -0.004902 0.003899 -0.000035 -0.000016 9 C -0.024626 -0.022894 -0.000038 -0.000353 -0.000012 -0.000010 10 H -0.003563 -0.003930 -0.000033 0.000011 0.000000 0.000000 11 H 0.003575 -0.003275 0.002032 -0.000221 0.000001 0.000001 12 H -0.003142 0.003604 -0.000001 0.000037 0.000000 0.000000 13 H 0.490870 -0.027031 0.000183 -0.000130 0.000017 0.000007 14 H -0.027031 0.488112 0.002534 0.000214 -0.000009 -0.000027 15 H 0.000183 0.002534 0.491971 -0.027176 0.003524 -0.003994 16 H -0.000130 0.000214 -0.027176 0.486318 -0.003634 -0.003696 17 H 0.000017 -0.000009 0.003524 -0.003634 0.499339 -0.021147 18 H 0.000007 -0.000027 -0.003994 -0.003696 -0.021147 0.456114 19 H -0.000140 0.001455 -0.003055 0.003702 -0.026280 -0.022059 19 1 C 0.379291 2 C -0.034998 3 C -0.004227 4 C -0.000355 5 H 0.000034 6 H 0.000332 7 H -0.000018 8 C 0.001889 9 C 0.000003 10 H 0.000001 11 H -0.000004 12 H 0.000001 13 H -0.000140 14 H 0.001455 15 H -0.003055 16 H 0.003702 17 H -0.026280 18 H -0.022059 19 H 0.502066 Mulliken charges: 1 1 C -0.480209 2 C -0.365652 3 C 0.315897 4 C -0.543984 5 H 0.234385 6 H 0.261617 7 H 0.245338 8 C -0.368008 9 C -0.481487 10 H 0.236459 11 H 0.205158 12 H 0.202737 13 H 0.223059 14 H 0.224884 15 H 0.219901 16 H 0.228149 17 H 0.203202 18 H 0.236197 19 H 0.202360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161550 2 C 0.082397 3 C 0.315897 4 C 0.197355 8 C 0.079935 9 C 0.162866 Electronic spatial extent (au): = 744.1278 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0288 Y= 0.7528 Z= 0.1673 Tot= 0.7717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0679 YY= -29.6148 ZZ= -34.4513 XY= 0.0091 XZ= 1.1165 YZ= 0.2979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6434 YY= 0.0965 ZZ= -4.7399 XY= 0.0091 XZ= 1.1165 YZ= 0.2979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4351 YYY= 7.8868 ZZZ= 0.4541 XYY= -0.6820 XXY= -6.4976 XXZ= 0.2331 XZZ= -0.6942 YZZ= 0.3845 YYZ= 0.3336 XYZ= -0.7341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -512.6574 YYYY= -229.2337 ZZZZ= -114.4114 XXXY= 1.7784 XXXZ= 4.9986 YYYX= 0.6663 YYYZ= 1.6893 ZZZX= 5.1043 ZZZY= 0.1751 XXYY= -124.5743 XXZZ= -112.1652 YYZZ= -55.8634 XXYZ= -0.4841 YYXZ= 1.0330 ZZXY= -1.4480 N-N= 2.487889208929D+02 E-N=-1.032525454432D+03 KE= 2.337603232797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.490802 15.888471 2 O -10.392874 15.883327 3 O -10.392297 15.883299 4 O -10.389338 15.879804 5 O -10.369385 15.882996 6 O -10.369274 15.882971 7 O -1.055059 1.421901 8 O -0.952747 1.372338 9 O -0.928726 1.390640 10 O -0.845212 1.412627 11 O -0.818066 1.350762 12 O -0.731881 1.330124 13 O -0.675807 1.010113 14 O -0.674064 1.007363 15 O -0.637929 0.997727 16 O -0.610767 1.032636 17 O -0.599861 1.147586 18 O -0.588098 1.081622 19 O -0.564294 1.166878 20 O -0.558030 1.087926 21 O -0.550059 1.246361 22 O -0.543025 1.139591 23 O -0.533718 1.176083 24 O -0.531765 1.207019 25 V -0.301286 1.464592 26 V -0.097550 0.897957 27 V -0.058430 0.924093 28 V -0.048471 0.940993 29 V -0.043695 1.004523 30 V -0.030669 1.091615 31 V -0.025464 1.094397 32 V -0.020099 1.183797 33 V -0.006084 1.143159 34 V 0.005867 1.130753 35 V 0.015453 1.061177 36 V 0.017504 1.039124 37 V 0.022158 1.126482 38 V 0.030216 1.052161 39 V 0.036725 1.559311 40 V 0.043801 1.220848 41 V 0.065372 1.520879 42 V 0.122436 1.450056 43 V 0.139679 1.505775 44 V 0.298859 1.926803 45 V 0.316708 1.722988 46 V 0.320705 1.794636 47 V 0.341044 1.902405 48 V 0.357585 1.607949 49 V 0.378374 1.950155 50 V 0.390990 1.752434 51 V 0.413559 2.100428 52 V 0.428178 2.228930 53 V 0.459778 1.919600 54 V 0.464910 2.397630 55 V 0.497143 2.265299 56 V 0.543641 2.511516 57 V 0.557133 2.220364 58 V 0.577228 2.507523 59 V 0.624991 2.468390 60 V 0.651194 2.477457 61 V 0.653619 2.545015 62 V 0.665734 2.466922 63 V 0.686824 2.337246 64 V 0.708366 2.528243 65 V 0.719049 2.599322 66 V 0.728260 2.525811 67 V 0.739714 2.463296 68 V 0.750227 2.374510 69 V 0.761983 2.253070 70 V 0.793173 2.617353 71 V 0.796233 2.615025 72 V 0.808957 2.681094 73 V 0.831924 2.653478 74 V 0.888516 2.182838 75 V 0.905431 2.246207 76 V 1.014812 2.175189 77 V 1.040820 2.270377 78 V 1.137601 2.396307 79 V 1.178504 2.541620 80 V 1.194003 2.511700 81 V 1.364015 2.548442 82 V 1.446262 2.766497 83 V 1.471435 2.850295 84 V 1.483085 2.896005 85 V 1.559900 2.931424 86 V 1.598871 3.038170 87 V 1.651432 3.278865 88 V 1.675191 3.297729 89 V 1.696810 3.266381 90 V 1.704619 3.221066 91 V 1.750658 3.243340 92 V 1.804295 3.225316 93 V 1.871007 3.452271 94 V 1.885547 3.364454 95 V 1.929218 3.384526 96 V 1.985472 3.505805 97 V 2.021518 3.548842 98 V 2.059695 3.626857 99 V 2.107864 3.669975 100 V 2.117430 3.676437 101 V 2.123153 3.681791 102 V 2.134296 3.709793 103 V 2.147495 3.805453 104 V 2.191265 3.884967 105 V 2.248611 3.825205 106 V 2.328600 3.952909 107 V 2.401175 4.132218 108 V 2.465202 4.313395 109 V 2.582614 4.487829 110 V 2.595513 4.503660 111 V 3.902610 10.186832 112 V 3.986809 10.205837 113 V 4.036585 10.291702 114 V 4.188891 10.464061 115 V 4.277285 10.548423 116 V 4.316476 10.203077 Total kinetic energy from orbitals= 2.337603232797D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379066/Gau-18884.EIn" output file "/scratch/webmo-13362/379066/Gau-18884.EOu" message file "/scratch/webmo-13362/379066/Gau-18884.EMs" fchk file "/scratch/webmo-13362/379066/Gau-18884.EFC" mat. el file "/scratch/webmo-13362/379066/Gau-18884.EUF" Writing Wrt12E file "/scratch/webmo-13362/379066/Gau-18884.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 6786 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H13(+1) tertiary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.36935 2 C 1 s Val( 2s) 1.13683 -0.38492 3 C 1 s Ryd( 3s) 0.00032 1.14897 4 C 1 s Ryd( 4s) 0.00002 4.00970 5 C 1 px Val( 2p) 1.06159 -0.25030 6 C 1 px Ryd( 3p) 0.00173 0.46434 7 C 1 py Val( 2p) 1.27600 -0.26634 8 C 1 py Ryd( 3p) 0.00140 0.50368 9 C 1 pz Val( 2p) 1.17326 -0.25295 10 C 1 pz Ryd( 3p) 0.00124 0.45970 11 C 1 dxy Ryd( 3d) 0.00098 1.88972 12 C 1 dxz Ryd( 3d) 0.00089 1.93525 13 C 1 dyz Ryd( 3d) 0.00071 1.78150 14 C 1 dx2y2 Ryd( 3d) 0.00073 1.80173 15 C 1 dz2 Ryd( 3d) 0.00092 1.84207 16 C 2 s Cor( 1s) 1.99999 -10.39226 17 C 2 s Val( 2s) 1.06335 -0.37249 18 C 2 s Ryd( 3s) 0.00064 1.23663 19 C 2 s Ryd( 4s) 0.00004 4.11734 20 C 2 px Val( 2p) 1.06601 -0.26616 21 C 2 px Ryd( 3p) 0.00231 0.46260 22 C 2 py Val( 2p) 1.22706 -0.28493 23 C 2 py Ryd( 3p) 0.00463 0.61921 24 C 2 pz Val( 2p) 1.17646 -0.28252 25 C 2 pz Ryd( 3p) 0.00162 0.49550 26 C 2 dxy Ryd( 3d) 0.00102 1.90389 27 C 2 dxz Ryd( 3d) 0.00073 1.98596 28 C 2 dyz Ryd( 3d) 0.00097 1.81535 29 C 2 dx2y2 Ryd( 3d) 0.00056 1.90442 30 C 2 dz2 Ryd( 3d) 0.00104 1.83502 31 C 3 s Cor( 1s) 2.00000 -10.49076 32 C 3 s Val( 2s) 0.96985 -0.37528 33 C 3 s Ryd( 3s) 0.00116 1.09566 34 C 3 s Ryd( 4s) 0.00002 3.99467 35 C 3 px Val( 2p) 0.80816 -0.27069 36 C 3 px Ryd( 3p) 0.00184 0.68085 37 C 3 py Val( 2p) 1.05769 -0.25381 38 C 3 py Ryd( 3p) 0.00266 0.70105 39 C 3 pz Val( 2p) 0.67837 -0.30448 40 C 3 pz Ryd( 3p) 0.00137 0.53642 41 C 3 dxy Ryd( 3d) 0.00091 1.98461 42 C 3 dxz Ryd( 3d) 0.00077 1.95033 43 C 3 dyz Ryd( 3d) 0.00082 1.80116 44 C 3 dx2y2 Ryd( 3d) 0.00099 2.01461 45 C 3 dz2 Ryd( 3d) 0.00063 1.78640 46 C 4 s Cor( 1s) 1.99999 -10.38930 47 C 4 s Val( 2s) 1.12164 -0.40131 48 C 4 s Ryd( 3s) 0.00042 1.09087 49 C 4 s Ryd( 4s) 0.00003 4.05307 50 C 4 px Val( 2p) 1.28512 -0.30378 51 C 4 px Ryd( 3p) 0.00316 0.49652 52 C 4 py Val( 2p) 1.08118 -0.26909 53 C 4 py Ryd( 3p) 0.00196 0.35088 54 C 4 pz Val( 2p) 1.27307 -0.30671 55 C 4 pz Ryd( 3p) 0.00139 0.47470 56 C 4 dxy Ryd( 3d) 0.00044 1.84397 57 C 4 dxz Ryd( 3d) 0.00120 1.85167 58 C 4 dyz Ryd( 3d) 0.00026 1.72559 59 C 4 dx2y2 Ryd( 3d) 0.00117 1.96008 60 C 4 dz2 Ryd( 3d) 0.00125 1.88303 61 H 5 s Val( 1s) 0.71003 -0.06408 62 H 5 s Ryd( 2s) 0.00055 0.48874 63 H 6 s Val( 1s) 0.67002 -0.09613 64 H 6 s Ryd( 2s) 0.00038 0.50072 65 H 7 s Val( 1s) 0.69487 -0.07544 66 H 7 s Ryd( 2s) 0.00048 0.50500 67 C 8 s Cor( 1s) 1.99999 -10.39283 68 C 8 s Val( 2s) 1.06373 -0.37305 69 C 8 s Ryd( 3s) 0.00062 1.23486 70 C 8 s Ryd( 4s) 0.00004 4.11413 71 C 8 px Val( 2p) 1.06266 -0.26658 72 C 8 px Ryd( 3p) 0.00199 0.45404 73 C 8 py Val( 2p) 1.25284 -0.29010 74 C 8 py Ryd( 3p) 0.00556 0.67703 75 C 8 pz Val( 2p) 1.15250 -0.27938 76 C 8 pz Ryd( 3p) 0.00113 0.45229 77 C 8 dxy Ryd( 3d) 0.00082 1.86622 78 C 8 dxz Ryd( 3d) 0.00090 2.04109 79 C 8 dyz Ryd( 3d) 0.00130 1.94284 80 C 8 dx2y2 Ryd( 3d) 0.00065 1.88036 81 C 8 dz2 Ryd( 3d) 0.00070 1.70848 82 C 9 s Cor( 1s) 1.99999 -10.36924 83 C 9 s Val( 2s) 1.13680 -0.38489 84 C 9 s Ryd( 3s) 0.00034 1.15274 85 C 9 s Ryd( 4s) 0.00002 4.00672 86 C 9 px Val( 2p) 1.08928 -0.25391 87 C 9 px Ryd( 3p) 0.00179 0.47984 88 C 9 py Val( 2p) 1.26208 -0.26499 89 C 9 py Ryd( 3p) 0.00142 0.49966 90 C 9 pz Val( 2p) 1.15982 -0.25084 91 C 9 pz Ryd( 3p) 0.00123 0.45321 92 C 9 dxy Ryd( 3d) 0.00077 1.81881 93 C 9 dxz Ryd( 3d) 0.00111 2.00177 94 C 9 dyz Ryd( 3d) 0.00129 1.95044 95 C 9 dx2y2 Ryd( 3d) 0.00077 1.81182 96 C 9 dz2 Ryd( 3d) 0.00029 1.66600 97 H 10 s Val( 1s) 0.70874 -0.03457 98 H 10 s Ryd( 2s) 0.00045 0.49065 99 H 11 s Val( 1s) 0.74173 -0.05271 100 H 11 s Ryd( 2s) 0.00061 0.51119 101 H 12 s Val( 1s) 0.74304 -0.05409 102 H 12 s Ryd( 2s) 0.00063 0.50945 103 H 13 s Val( 1s) 0.70759 -0.06205 104 H 13 s Ryd( 2s) 0.00111 0.48421 105 H 14 s Val( 1s) 0.70521 -0.06531 106 H 14 s Ryd( 2s) 0.00110 0.49748 107 H 15 s Val( 1s) 0.71112 -0.06329 108 H 15 s Ryd( 2s) 0.00109 0.50416 109 H 16 s Val( 1s) 0.70058 -0.06237 110 H 16 s Ryd( 2s) 0.00108 0.48916 111 H 17 s Val( 1s) 0.74284 -0.05374 112 H 17 s Ryd( 2s) 0.00062 0.51143 113 H 18 s Val( 1s) 0.70946 -0.03418 114 H 18 s Ryd( 2s) 0.00045 0.49111 115 H 19 s Val( 1s) 0.74260 -0.05465 116 H 19 s Ryd( 2s) 0.00064 0.50253 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.65663 1.99999 4.64768 0.00895 6.65663 C 2 -0.54642 1.99999 4.53288 0.01355 6.54642 C 3 0.47477 2.00000 3.51406 0.01117 5.52523 C 4 -0.77228 1.99999 4.76101 0.01127 6.77228 H 5 0.28942 0.00000 0.71003 0.00055 0.71058 H 6 0.32960 0.00000 0.67002 0.00038 0.67040 H 7 0.30464 0.00000 0.69487 0.00048 0.69536 C 8 -0.54542 1.99999 4.53174 0.01369 6.54542 C 9 -0.65700 1.99999 4.64799 0.00902 6.65700 H 10 0.29081 0.00000 0.70874 0.00045 0.70919 H 11 0.25766 0.00000 0.74173 0.00061 0.74234 H 12 0.25634 0.00000 0.74304 0.00063 0.74366 H 13 0.29130 0.00000 0.70759 0.00111 0.70870 H 14 0.29369 0.00000 0.70521 0.00110 0.70631 H 15 0.28779 0.00000 0.71112 0.00109 0.71221 H 16 0.29833 0.00000 0.70058 0.00108 0.70167 H 17 0.25654 0.00000 0.74284 0.00062 0.74346 H 18 0.29009 0.00000 0.70946 0.00045 0.70991 H 19 0.25676 0.00000 0.74260 0.00064 0.74324 ==================================================================== * Total * 1.00000 11.99997 35.92317 0.07686 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9997% of 12) Valence 35.92317 ( 99.7866% of 36) Natural Minimal Basis 47.92314 ( 99.8399% of 48) Natural Rydberg Basis 0.07686 ( 0.1601% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.51) C 2 [core]2s( 1.06)2p( 3.47)3p( 0.01) C 3 [core]2s( 0.97)2p( 2.54)3p( 0.01) C 4 [core]2s( 1.12)2p( 3.64)3p( 0.01) H 5 1s( 0.71) H 6 1s( 0.67) H 7 1s( 0.69) C 8 [core]2s( 1.06)2p( 3.47)3p( 0.01) C 9 [core]2s( 1.14)2p( 3.51) H 10 1s( 0.71) H 11 1s( 0.74) H 12 1s( 0.74) H 13 1s( 0.71) H 14 1s( 0.71) H 15 1s( 0.71) H 16 1s( 0.70) H 17 1s( 0.74) H 18 1s( 0.71) H 19 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 45.63978 2.36022 6 16 0 2 2 3 2 2 1.89 47.38326 0.61674 6 18 0 0 0 1 3 2 1.40 47.38326 0.61674 6 18 0 0 0 1 4 2 1.89 47.38326 0.61674 6 18 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.38330 ( 98.287% of 36) ================== ============================= Total Lewis 47.38326 ( 98.715% of 48) ----------------------------------------------------- Valence non-Lewis 0.57394 ( 1.196% of 48) Rydberg non-Lewis 0.04279 ( 0.089% of 48) ================== ============================= Total non-Lewis 0.61674 ( 1.285% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.89601) BD ( 1) C 1- C 2 ( 46.08%) 0.6788* C 1 s( 24.62%)p 3.06( 75.31%)d 0.00( 0.07%) 0.0000 0.4961 -0.0090 -0.0028 0.6939 -0.0010 0.0325 -0.0095 -0.5199 -0.0161 0.0031 -0.0205 -0.0006 0.0153 -0.0002 ( 53.92%) 0.7343* C 2 s( 24.12%)p 3.14( 75.83%)d 0.00( 0.05%) 0.0000 0.4912 -0.0030 -0.0011 -0.6960 -0.0121 -0.0290 -0.0134 0.5220 -0.0098 -0.0033 -0.0173 0.0062 0.0071 0.0101 8. (1.99260) BD ( 1) C 1- H 17 ( 62.88%) 0.7930* C 1 s( 25.53%)p 2.91( 74.39%)d 0.00( 0.09%) 0.0000 0.5052 0.0032 0.0007 -0.3312 -0.0189 0.7911 -0.0086 0.0889 0.0084 -0.0160 -0.0020 0.0035 -0.0197 -0.0148 ( 37.12%) 0.6093* H 17 s(100.00%) 1.0000 0.0005 9. (1.97299) BD ( 1) C 1- H 18 ( 64.17%) 0.8011* C 1 s( 24.22%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 0.4921 -0.0001 0.0006 -0.5953 -0.0036 -0.5231 0.0072 -0.3587 0.0147 0.0189 0.0145 0.0150 0.0002 -0.0039 ( 35.83%) 0.5986* H 18 s(100.00%) 1.0000 0.0006 10. (1.99286) BD ( 1) C 1- H 19 ( 62.90%) 0.7931* C 1 s( 25.58%)p 2.91( 74.33%)d 0.00( 0.09%) 0.0000 0.5058 0.0035 0.0008 0.2299 -0.0219 -0.3135 -0.0031 0.7692 0.0054 -0.0059 0.0140 -0.0164 0.0001 0.0194 ( 37.10%) 0.6091* H 19 s(100.00%) 1.0000 0.0007 11. (1.98401) BD ( 1) C 2- C 3 ( 48.39%) 0.6956* C 2 s( 27.56%)p 2.63( 72.35%)d 0.00( 0.08%) 0.0000 0.5248 -0.0136 -0.0025 0.6092 0.0213 0.4816 0.0086 0.3463 -0.0049 0.0200 0.0145 0.0138 0.0039 -0.0048 ( 51.61%) 0.7184* C 3 s( 33.75%)p 1.96( 66.20%)d 0.00( 0.06%) 0.0000 0.5809 0.0015 0.0003 -0.5320 0.0109 -0.4636 0.0049 -0.4048 -0.0062 0.0151 0.0134 0.0107 0.0023 -0.0054 12. (1.97169) BD ( 1) C 2- H 15 ( 64.30%) 0.8019* C 2 s( 24.42%)p 3.09( 75.50%)d 0.00( 0.08%) 0.0000 0.4941 0.0063 0.0015 0.2874 -0.0170 -0.8096 0.0096 -0.1269 -0.0239 -0.0169 -0.0012 0.0026 -0.0158 -0.0166 ( 35.70%) 0.5975* H 15 s(100.00%) 1.0000 0.0023 13. (1.96177) BD ( 1) C 2- H 16 ( 64.67%) 0.8042* C 2 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 0.4885 0.0060 0.0015 -0.2449 0.0045 0.3310 -0.0296 -0.7681 -0.0028 -0.0042 0.0105 -0.0218 -0.0026 0.0144 ( 35.33%) 0.5944* H 16 s(100.00%) 1.0000 0.0024 14. (1.98749) BD ( 1) C 3- C 4 ( 51.42%) 0.7171* C 3 s( 32.65%)p 2.06( 67.29%)d 0.00( 0.06%) 0.0000 0.5714 -0.0056 -0.0007 -0.0410 0.0007 0.8170 0.0007 -0.0618 -0.0020 -0.0025 0.0011 -0.0025 -0.0197 -0.0127 ( 48.58%) 0.6970* C 4 s( 28.42%)p 2.52( 71.49%)d 0.00( 0.08%) 0.0000 0.5329 -0.0142 0.0022 0.0573 0.0035 -0.8434 -0.0175 0.0051 -0.0066 -0.0031 -0.0017 -0.0033 -0.0250 -0.0140 15. (1.98348) BD ( 1) C 3- C 8 ( 51.57%) 0.7181* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 0.0018 0.0003 0.5757 -0.0119 -0.3410 0.0050 0.4648 0.0060 -0.0118 0.0172 -0.0090 0.0066 -0.0021 ( 48.43%) 0.6959* C 8 s( 27.53%)p 2.63( 72.39%)d 0.00( 0.08%) 0.0000 0.5245 -0.0132 -0.0026 -0.6566 -0.0206 0.3653 0.0088 -0.3986 0.0046 -0.0162 0.0186 -0.0116 0.0100 -0.0018 16. (1.98420) BD ( 1) C 4- H 5 ( 64.41%) 0.8025* C 4 s( 25.85%)p 2.87( 74.08%)d 0.00( 0.08%) 0.0000 0.5084 0.0007 -0.0006 -0.4793 0.0138 0.2840 0.0187 -0.6556 0.0082 -0.0084 0.0226 -0.0076 0.0059 0.0098 ( 35.59%) 0.5966* H 5 s(100.00%) 1.0000 0.0010 17. (1.91127) BD ( 1) C 4- H 6 ( 65.08%) 0.8067* C 4 s( 21.54%)p 3.64( 78.37%)d 0.00( 0.09%) 0.0000 0.4640 0.0080 -0.0006 -0.3772 -0.0014 0.2712 0.0213 0.7532 -0.0092 -0.0005 -0.0202 0.0047 0.0025 0.0220 ( 34.92%) 0.5909* H 6 s(100.00%) 1.0000 0.0002 18. (1.95896) BD ( 1) C 4- H 7 ( 64.69%) 0.8043* C 4 s( 24.18%)p 3.13( 75.74%)d 0.00( 0.08%) 0.0000 0.4917 0.0031 -0.0007 0.7895 -0.0165 0.3633 0.0180 -0.0387 -0.0102 0.0136 0.0007 0.0040 0.0190 -0.0158 ( 35.31%) 0.5943* H 7 s(100.00%) 1.0000 0.0006 19. (1.89458) BD ( 1) C 8- C 9 ( 53.89%) 0.7341* C 8 s( 24.06%)p 3.15( 75.89%)d 0.00( 0.05%) 0.0000 0.4905 -0.0034 -0.0011 0.6500 0.0146 -0.1464 -0.0072 -0.5608 0.0116 -0.0014 -0.0168 -0.0001 0.0053 0.0143 ( 46.11%) 0.6791* C 9 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) 0.0000 0.4959 -0.0089 -0.0028 -0.6470 0.0034 0.1458 -0.0055 0.5595 0.0182 -0.0073 -0.0205 0.0044 0.0131 0.0020 20. (1.97022) BD ( 1) C 8- H 13 ( 64.46%) 0.8029* C 8 s( 24.39%)p 3.10( 75.53%)d 0.00( 0.08%) 0.0000 0.4938 0.0059 0.0015 0.2923 -0.0024 0.5129 -0.0294 0.6370 0.0102 0.0086 0.0104 0.0236 -0.0078 0.0034 ( 35.54%) 0.5961* H 13 s(100.00%) 1.0000 0.0024 21. (1.96400) BD ( 1) C 8- H 14 ( 64.47%) 0.8029* C 8 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4897 0.0063 0.0015 -0.2430 0.0170 -0.7615 0.0158 0.3456 0.0213 0.0145 -0.0058 -0.0138 -0.0148 -0.0130 ( 35.53%) 0.5961* H 14 s(100.00%) 1.0000 0.0024 22. (1.97169) BD ( 1) C 9- H 10 ( 64.18%) 0.8011* C 9 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 0.4913 -0.0002 0.0005 0.6607 0.0017 -0.3728 0.0029 0.4267 -0.0163 -0.0147 0.0196 -0.0120 0.0079 0.0002 ( 35.82%) 0.5985* H 10 s(100.00%) 1.0000 0.0006 23. (1.99275) BD ( 1) C 9- H 11 ( 62.95%) 0.7934* C 9 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.09%) 0.0000 0.5062 0.0033 0.0007 -0.2713 0.0214 -0.5284 -0.0033 -0.6241 -0.0067 0.0115 0.0129 0.0223 -0.0054 0.0072 ( 37.05%) 0.6087* H 11 s(100.00%) 1.0000 0.0007 24. (1.99273) BD ( 1) C 9- H 12 ( 62.88%) 0.7930* C 9 s( 25.59%)p 2.91( 74.33%)d 0.00( 0.09%) 0.0000 0.5058 0.0033 0.0007 0.2639 0.0187 0.7479 -0.0101 -0.3373 -0.0084 0.0116 -0.0057 -0.0168 -0.0187 -0.0090 ( 37.12%) 0.6092* H 12 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 25. (0.41937) LV ( 1) C 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0017 0.0027 0.0004 -0.6192 -0.0172 0.0272 -0.0014 0.7841 0.0259 0.0017 -0.0011 -0.0010 0.0006 0.0021 26. (0.00326) BD*( 1) C 1- C 2 ( 53.92%) 0.7343* C 1 s( 24.62%)p 3.06( 75.31%)d 0.00( 0.07%) 0.0000 0.4961 -0.0090 -0.0028 0.6939 -0.0010 0.0325 -0.0095 -0.5199 -0.0161 0.0031 -0.0205 -0.0006 0.0153 -0.0002 ( 46.08%) -0.6788* C 2 s( 24.12%)p 3.14( 75.83%)d 0.00( 0.05%) 0.0000 0.4912 -0.0030 -0.0011 -0.6960 -0.0121 -0.0290 -0.0134 0.5220 -0.0098 -0.0033 -0.0173 0.0062 0.0071 0.0101 27. (0.00510) BD*( 1) C 1- H 17 ( 37.12%) 0.6093* C 1 s( 25.53%)p 2.91( 74.39%)d 0.00( 0.09%) 0.0000 -0.5052 -0.0032 -0.0007 0.3312 0.0189 -0.7911 0.0086 -0.0889 -0.0084 0.0160 0.0020 -0.0035 0.0197 0.0148 ( 62.88%) -0.7930* H 17 s(100.00%) -1.0000 -0.0005 28. (0.00395) BD*( 1) C 1- H 18 ( 35.83%) 0.5986* C 1 s( 24.22%)p 3.13( 75.70%)d 0.00( 0.08%) 0.0000 -0.4921 0.0001 -0.0006 0.5953 0.0036 0.5231 -0.0072 0.3587 -0.0147 -0.0189 -0.0145 -0.0150 -0.0002 0.0039 ( 64.17%) -0.8011* H 18 s(100.00%) -1.0000 -0.0006 29. (0.00529) BD*( 1) C 1- H 19 ( 37.10%) 0.6091* C 1 s( 25.58%)p 2.91( 74.33%)d 0.00( 0.09%) 0.0000 -0.5058 -0.0035 -0.0008 -0.2299 0.0219 0.3135 0.0031 -0.7692 -0.0054 0.0059 -0.0140 0.0164 -0.0001 -0.0194 ( 62.90%) -0.7931* H 19 s(100.00%) -1.0000 -0.0007 30. (0.02126) BD*( 1) C 2- C 3 ( 51.61%) 0.7184* C 2 s( 27.56%)p 2.63( 72.35%)d 0.00( 0.08%) 0.0000 -0.5248 0.0136 0.0025 -0.6092 -0.0213 -0.4816 -0.0086 -0.3463 0.0049 -0.0200 -0.0145 -0.0138 -0.0039 0.0048 ( 48.39%) -0.6956* C 3 s( 33.75%)p 1.96( 66.20%)d 0.00( 0.06%) 0.0000 -0.5809 -0.0015 -0.0003 0.5320 -0.0109 0.4636 -0.0049 0.4048 0.0062 -0.0151 -0.0134 -0.0107 -0.0023 0.0054 31. (0.01131) BD*( 1) C 2- H 15 ( 35.70%) 0.5975* C 2 s( 24.42%)p 3.09( 75.50%)d 0.00( 0.08%) 0.0000 -0.4941 -0.0063 -0.0015 -0.2874 0.0170 0.8096 -0.0096 0.1269 0.0239 0.0169 0.0012 -0.0026 0.0158 0.0166 ( 64.30%) -0.8019* H 15 s(100.00%) -1.0000 -0.0023 32. (0.01169) BD*( 1) C 2- H 16 ( 35.33%) 0.5944* C 2 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0000 -0.4885 -0.0060 -0.0015 0.2449 -0.0045 -0.3310 0.0296 0.7681 0.0028 0.0042 -0.0105 0.0218 0.0026 -0.0144 ( 64.67%) -0.8042* H 16 s(100.00%) -1.0000 -0.0024 33. (0.01584) BD*( 1) C 3- C 4 ( 48.58%) 0.6970* C 3 s( 32.65%)p 2.06( 67.29%)d 0.00( 0.06%) 0.0000 0.5714 -0.0056 -0.0007 -0.0410 0.0007 0.8170 0.0007 -0.0618 -0.0020 -0.0025 0.0011 -0.0025 -0.0197 -0.0127 ( 51.42%) -0.7171* C 4 s( 28.42%)p 2.52( 71.49%)d 0.00( 0.08%) 0.0000 0.5329 -0.0142 0.0022 0.0573 0.0035 -0.8434 -0.0175 0.0051 -0.0066 -0.0031 -0.0017 -0.0033 -0.0250 -0.0140 34. (0.02108) BD*( 1) C 3- C 8 ( 48.43%) 0.6959* C 3 s( 33.55%)p 1.98( 66.39%)d 0.00( 0.06%) 0.0000 0.5792 0.0018 0.0003 0.5757 -0.0119 -0.3410 0.0050 0.4648 0.0060 -0.0118 0.0172 -0.0090 0.0066 -0.0021 ( 51.57%) -0.7181* C 8 s( 27.53%)p 2.63( 72.39%)d 0.00( 0.08%) 0.0000 0.5245 -0.0132 -0.0026 -0.6566 -0.0206 0.3653 0.0088 -0.3986 0.0046 -0.0162 0.0186 -0.0116 0.0100 -0.0018 35. (0.00589) BD*( 1) C 4- H 5 ( 35.59%) 0.5966* C 4 s( 25.85%)p 2.87( 74.08%)d 0.00( 0.08%) 0.0000 -0.5084 -0.0007 0.0006 0.4793 -0.0138 -0.2840 -0.0187 0.6556 -0.0082 0.0084 -0.0226 0.0076 -0.0059 -0.0098 ( 64.41%) -0.8025* H 5 s(100.00%) -1.0000 -0.0010 36. (0.00410) BD*( 1) C 4- H 6 ( 34.92%) 0.5909* C 4 s( 21.54%)p 3.64( 78.37%)d 0.00( 0.09%) 0.0000 -0.4640 -0.0080 0.0006 0.3772 0.0014 -0.2712 -0.0213 -0.7532 0.0092 0.0005 0.0202 -0.0047 -0.0025 -0.0220 ( 65.08%) -0.8067* H 6 s(100.00%) -1.0000 -0.0002 37. (0.00476) BD*( 1) C 4- H 7 ( 35.31%) 0.5943* C 4 s( 24.18%)p 3.13( 75.74%)d 0.00( 0.08%) 0.0000 -0.4917 -0.0031 0.0007 -0.7895 0.0165 -0.3633 -0.0180 0.0387 0.0102 -0.0136 -0.0007 -0.0040 -0.0190 0.0158 ( 64.69%) -0.8043* H 7 s(100.00%) -1.0000 -0.0006 38. (0.00339) BD*( 1) C 8- C 9 ( 46.11%) 0.6791* C 8 s( 24.06%)p 3.15( 75.89%)d 0.00( 0.05%) 0.0000 -0.4905 0.0034 0.0011 -0.6500 -0.0146 0.1464 0.0072 0.5608 -0.0116 0.0014 0.0168 0.0001 -0.0053 -0.0143 ( 53.89%) -0.7341* C 9 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) 0.0000 -0.4959 0.0089 0.0028 0.6470 -0.0034 -0.1458 0.0055 -0.5595 -0.0182 0.0073 0.0205 -0.0044 -0.0131 -0.0020 39. (0.01156) BD*( 1) C 8- H 13 ( 35.54%) 0.5961* C 8 s( 24.39%)p 3.10( 75.53%)d 0.00( 0.08%) 0.0000 -0.4938 -0.0059 -0.0015 -0.2923 0.0024 -0.5129 0.0294 -0.6370 -0.0102 -0.0086 -0.0104 -0.0236 0.0078 -0.0034 ( 64.46%) -0.8029* H 13 s(100.00%) -1.0000 -0.0024 40. (0.01150) BD*( 1) C 8- H 14 ( 35.53%) 0.5961* C 8 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4897 -0.0063 -0.0015 0.2430 -0.0170 0.7615 -0.0158 -0.3456 -0.0213 -0.0145 0.0058 0.0138 0.0148 0.0130 ( 64.47%) -0.8029* H 14 s(100.00%) -1.0000 -0.0024 41. (0.00395) BD*( 1) C 9- H 10 ( 35.82%) 0.5985* C 9 s( 24.13%)p 3.14( 75.78%)d 0.00( 0.08%) 0.0000 -0.4913 0.0002 -0.0005 -0.6607 -0.0017 0.3728 -0.0029 -0.4267 0.0163 0.0147 -0.0196 0.0120 -0.0079 -0.0002 ( 64.18%) -0.8011* H 10 s(100.00%) -1.0000 -0.0006 42. (0.00528) BD*( 1) C 9- H 11 ( 37.05%) 0.6087* C 9 s( 25.63%)p 2.90( 74.29%)d 0.00( 0.09%) 0.0000 -0.5062 -0.0033 -0.0007 0.2713 -0.0214 0.5284 0.0033 0.6241 0.0067 -0.0115 -0.0129 -0.0223 0.0054 -0.0072 ( 62.95%) -0.7934* H 11 s(100.00%) -1.0000 -0.0007 43. (0.00537) BD*( 1) C 9- H 12 ( 37.12%) 0.6092* C 9 s( 25.59%)p 2.91( 74.33%)d 0.00( 0.09%) 0.0000 -0.5058 -0.0033 -0.0007 -0.2639 -0.0187 -0.7479 0.0101 0.3373 0.0084 -0.0116 0.0057 0.0168 0.0187 0.0090 ( 62.88%) -0.7930* H 12 s(100.00%) -1.0000 -0.0007 44. (0.00158) RY ( 1) C 1 s( 4.80%)p17.23( 82.71%)d 2.60( 12.49%) 0.0000 -0.0103 0.2188 -0.0032 -0.0146 -0.6502 -0.0045 0.0622 -0.0147 -0.6324 -0.0512 -0.0638 -0.1029 -0.1053 0.3107 45. (0.00142) RY ( 2) C 1 s( 3.00%)p27.80( 83.29%)d 4.58( 13.71%) 0.0000 -0.0084 0.1729 -0.0018 -0.0046 -0.0799 -0.0188 -0.9082 -0.0035 0.0374 -0.3050 -0.0764 0.1772 -0.0581 -0.0589 46. (0.00020) RY ( 3) C 1 s( 51.61%)p 0.43( 22.23%)d 0.51( 26.15%) 0.0000 0.0114 0.6927 -0.1903 -0.0050 0.3447 0.0059 -0.0239 0.0141 -0.3204 0.3051 -0.0119 -0.0594 0.2833 -0.2907 47. (0.00003) RY ( 4) C 1 s( 0.78%)p72.77( 56.54%)d54.93( 42.68%) 48. (0.00001) RY ( 5) C 1 s( 27.97%)p 1.02( 28.66%)d 1.55( 43.36%) 49. (0.00000) RY ( 6) C 1 s( 8.81%)p 0.43( 3.75%)d 9.92( 87.43%) 50. (0.00000) RY ( 7) C 1 s( 26.10%)p 0.04( 1.13%)d 2.79( 72.77%) 51. (0.00000) RY ( 8) C 1 s( 14.99%)p 0.45( 6.69%)d 5.22( 78.32%) 52. (0.00000) RY ( 9) C 1 s( 39.13%)p 0.12( 4.53%)d 1.44( 56.33%) 53. (0.00000) RY (10) C 1 s( 22.86%)p 0.47( 10.73%)d 2.91( 66.41%) 54. (0.00526) RY ( 1) C 2 s( 0.09%)p99.99( 95.22%)d51.08( 4.69%) 0.0000 0.0012 0.0302 -0.0011 -0.0156 -0.4560 0.0337 0.7795 -0.0169 -0.3675 -0.0275 -0.0702 0.1039 -0.1043 -0.1397 55. (0.00072) RY ( 2) C 2 s( 37.41%)p 0.35( 12.91%)d 1.33( 49.68%) 0.0000 0.0063 0.6091 -0.0551 0.0073 0.2191 0.0068 0.2032 0.0092 0.1992 -0.4049 -0.1084 0.1143 -0.2976 0.4684 56. (0.00038) RY ( 3) C 2 s( 18.14%)p 3.75( 68.10%)d 0.76( 13.76%) 0.0000 -0.0027 0.4165 -0.0888 0.0223 -0.7341 0.0076 -0.3692 0.0109 0.0711 0.3163 0.0309 -0.0527 -0.0673 0.1713 57. (0.00025) RY ( 4) C 2 s( 7.98%)p 2.43( 19.39%)d 9.10( 72.63%) 0.0000 -0.0092 0.2807 -0.0300 0.0044 -0.0850 0.0175 -0.2867 -0.0012 -0.3228 -0.5127 0.1250 0.4273 0.3861 -0.3407 58. (0.00012) RY ( 5) C 2 s( 13.55%)p 4.14( 56.08%)d 2.24( 30.37%) 0.0000 -0.0110 0.3648 -0.0484 0.0016 0.3606 -0.0026 -0.0901 0.0012 -0.6500 0.3892 -0.3307 -0.1999 0.0535 0.0096 59. (0.00011) RY ( 6) C 2 s( 27.20%)p 1.04( 28.29%)d 1.64( 44.51%) 0.0000 -0.0145 -0.2818 0.4386 0.0170 -0.1750 0.0171 -0.2919 0.0161 -0.4077 -0.4014 -0.0829 -0.2247 -0.4222 0.2197 60. (0.00004) RY ( 7) C 2 s( 0.11%)p91.65( 10.30%)d99.99( 89.58%) 61. (0.00001) RY ( 8) C 2 s( 0.07%)p58.48( 3.90%)d99.99( 96.03%) 62. (0.00001) RY ( 9) C 2 s( 9.67%)p 0.08( 0.74%)d 9.26( 89.59%) 63. (0.00000) RY (10) C 2 s( 85.81%)p 0.06( 5.32%)d 0.10( 8.87%) 64. (0.00273) RY ( 1) C 3 s( 0.03%)p99.99( 94.54%)d99.99( 5.44%) 0.0000 0.0064 0.0137 0.0055 0.0026 0.1130 -0.0084 -0.9616 0.0004 0.0888 -0.0230 -0.1413 -0.0173 -0.1299 -0.1292 65. (0.00223) RY ( 2) C 3 s( 0.10%)p99.99( 90.96%)d85.75( 8.93%) 0.0000 0.0000 0.0323 -0.0009 0.0118 0.7477 0.0021 0.1446 0.0069 0.5741 0.1462 -0.0258 0.2563 -0.0278 -0.0283 66. (0.00133) RY ( 3) C 3 s( 75.58%)p 0.00( 0.28%)d 0.32( 24.14%) 0.0000 -0.0022 0.8692 0.0200 0.0006 -0.0305 0.0057 -0.0422 -0.0036 0.0035 -0.0216 0.3026 0.0446 -0.2447 0.2958 67. (0.00070) RY ( 4) C 3 s( 0.02%)p99.99( 21.09%)d99.99( 78.90%) 0.0000 0.0021 0.0067 0.0110 -0.0052 0.1972 0.0028 -0.0316 0.0155 -0.4131 -0.5390 -0.0366 0.6888 0.1495 0.0183 68. (0.00057) RY ( 5) C 3 s( 13.70%)p 0.04( 0.53%)d 6.26( 85.77%) 0.0000 0.0012 0.3632 -0.0708 0.0023 -0.0309 0.0159 -0.0622 -0.0003 -0.0162 0.2435 -0.0058 0.0198 0.8043 -0.3887 69. (0.00048) RY ( 6) C 3 s( 5.43%)p 1.60( 8.66%)d15.83( 85.91%) 0.0000 -0.0006 0.2215 -0.0720 -0.0107 0.0038 -0.0104 0.1534 -0.0149 0.2502 -0.6900 -0.2616 -0.3717 -0.0728 -0.4136 70. (0.00045) RY ( 7) C 3 s( 4.07%)p 1.76( 7.17%)d21.81( 88.76%) 0.0000 -0.0012 0.1928 -0.0594 0.0107 -0.1370 -0.0126 0.1481 0.0119 -0.1750 0.3749 -0.4458 0.3209 -0.4515 -0.4913 71. (0.00022) RY ( 8) C 3 s( 0.42%)p99.99( 76.77%)d53.86( 22.81%) 0.0000 -0.0017 0.0606 -0.0235 -0.0074 0.6067 -0.0022 0.0383 0.0277 -0.6303 0.0994 -0.0191 -0.4592 -0.0617 -0.0560 72. (0.00002) RY ( 9) C 3 s( 52.75%)p 0.00( 0.03%)d 0.90( 47.22%) 73. (0.00000) RY (10) C 3 s( 47.95%)p 0.00( 0.09%)d 1.08( 51.96%) 74. (0.00371) RY ( 1) C 4 s( 0.02%)p99.99( 95.58%)d99.99( 4.40%) 0.0000 0.0028 0.0143 0.0015 0.0245 0.8349 0.0017 0.0688 0.0165 0.5031 -0.1572 0.0481 -0.1254 0.0036 0.0353 75. (0.00036) RY ( 2) C 4 s( 28.94%)p 2.20( 63.54%)d 0.26( 7.52%) 0.0000 -0.0148 0.5268 0.1079 0.0056 0.1431 -0.0242 0.7117 -0.0128 -0.3281 -0.0856 -0.1260 0.1444 -0.1760 0.0114 76. (0.00022) RY ( 3) C 4 s( 2.44%)p28.46( 69.52%)d11.48( 28.04%) 0.0000 -0.0027 0.1563 0.0003 -0.0019 -0.4311 -0.0171 0.3841 0.0077 0.6012 0.2210 0.1227 -0.4642 -0.0253 -0.0170 77. (0.00007) RY ( 4) C 4 s( 52.10%)p 0.51( 26.59%)d 0.41( 21.31%) 78. (0.00003) RY ( 5) C 4 s( 0.31%)p85.81( 26.96%)d99.99( 72.73%) 79. (0.00002) RY ( 6) C 4 s( 5.22%)p 0.97( 5.05%)d17.18( 89.72%) 80. (0.00001) RY ( 7) C 4 s( 0.56%)p 8.78( 4.94%)d99.99( 94.49%) 81. (0.00000) RY ( 8) C 4 s( 27.06%)p 0.10( 2.75%)d 2.59( 70.19%) 82. (0.00000) RY ( 9) C 4 s( 82.47%)p 0.05( 4.02%)d 0.16( 13.52%) 83. (0.00000) RY (10) C 4 s( 0.89%)p 1.53( 1.36%)d99.99( 97.75%) 84. (0.00055) RY ( 1) H 5 s(100.00%) -0.0010 1.0000 85. (0.00039) RY ( 1) H 6 s(100.00%) -0.0002 1.0000 86. (0.00048) RY ( 1) H 7 s(100.00%) -0.0006 1.0000 87. (0.00533) RY ( 1) C 8 s( 0.01%)p99.99( 95.40%)d99.99( 4.59%) 0.0000 0.0007 0.0117 0.0013 -0.0157 -0.3650 -0.0369 -0.8849 -0.0102 -0.1894 0.0148 0.0913 0.1636 0.0656 0.0792 88. (0.00073) RY ( 2) C 8 s( 38.84%)p 0.27( 10.67%)d 1.30( 50.50%) 0.0000 0.0055 0.6210 -0.0521 -0.0085 -0.2213 0.0059 0.1472 -0.0097 -0.1893 0.3588 -0.1063 -0.0485 -0.3252 0.5067 89. (0.00040) RY ( 3) C 8 s( 21.97%)p 3.22( 70.69%)d 0.33( 7.34%) 0.0000 -0.0029 0.4531 -0.1198 -0.0185 0.7811 0.0104 -0.3096 -0.0069 -0.0214 -0.1199 0.1454 -0.1333 0.1348 0.0441 90. (0.00025) RY ( 4) C 8 s( 0.06%)p17.88( 1.06%)d99.99( 98.88%) 0.0000 -0.0014 -0.0166 0.0178 0.0066 -0.0653 0.0137 -0.0634 0.0025 0.0461 0.6526 -0.0507 -0.5521 0.4654 -0.1975 91. (0.00014) RY ( 5) C 8 s( 13.96%)p 4.29( 59.84%)d 1.88( 26.21%) 0.0000 -0.0213 -0.1404 0.3455 -0.0149 0.1641 0.0111 -0.2235 -0.0174 0.7217 0.2844 0.0323 0.0275 -0.3865 0.1732 92. (0.00006) RY ( 6) C 8 s( 21.26%)p 2.10( 44.69%)d 1.60( 34.05%) 93. (0.00003) RY ( 7) C 8 s( 2.04%)p 3.73( 7.61%)d44.30( 90.35%) 94. (0.00002) RY ( 8) C 8 s( 0.78%)p 8.33( 6.47%)d99.99( 92.75%) 95. (0.00000) RY ( 9) C 8 s( 18.03%)p 0.03( 0.56%)d 4.52( 81.41%) 96. (0.00000) RY (10) C 8 s( 83.10%)p 0.04( 3.27%)d 0.16( 13.63%) 97. (0.00157) RY ( 1) C 9 s( 8.31%)p 9.57( 79.56%)d 1.46( 12.13%) 0.0000 -0.0136 0.2880 -0.0013 0.0165 0.6180 -0.0105 -0.3814 0.0152 0.5173 0.1887 -0.1086 0.0051 -0.1494 0.2271 98. (0.00149) RY ( 2) C 9 s( 0.00%)p 1.00( 86.05%)d 0.16( 13.95%) 0.0000 -0.0001 0.0049 -0.0005 0.0059 0.3532 0.0134 0.8350 0.0030 0.1953 -0.1607 0.0886 0.2968 -0.0676 0.1147 99. (0.00020) RY ( 3) C 9 s( 53.07%)p 0.40( 21.11%)d 0.49( 25.82%) 0.0000 0.0114 0.7033 -0.1895 0.0034 -0.3119 0.0021 0.0500 -0.0155 0.3333 -0.2856 -0.0218 0.0335 0.2920 -0.2997 100. (0.00002) RY ( 4) C 9 s( 14.32%)p 4.57( 65.49%)d 1.41( 20.19%) 101. (0.00001) RY ( 5) C 9 s( 12.70%)p 1.50( 19.00%)d 5.38( 68.30%) 102. (0.00000) RY ( 6) C 9 s( 6.22%)p 0.71( 4.40%)d14.38( 89.38%) 103. (0.00000) RY ( 7) C 9 s( 8.87%)p 1.41( 12.52%)d 8.86( 78.61%) 104. (0.00000) RY ( 8) C 9 s( 3.28%)p 3.28( 10.73%)d26.26( 85.99%) 105. (0.00000) RY ( 9) C 9 s( 92.10%)p 0.01( 0.76%)d 0.08( 7.14%) 106. (0.00000) RY (10) C 9 s( 1.19%)p 0.55( 0.66%)d82.78( 98.16%) 107. (0.00045) RY ( 1) H 10 s(100.00%) -0.0006 1.0000 108. (0.00061) RY ( 1) H 11 s(100.00%) -0.0007 1.0000 109. (0.00063) RY ( 1) H 12 s(100.00%) -0.0007 1.0000 110. (0.00111) RY ( 1) H 13 s(100.00%) -0.0024 1.0000 111. (0.00111) RY ( 1) H 14 s(100.00%) -0.0024 1.0000 112. (0.00110) RY ( 1) H 15 s(100.00%) -0.0023 1.0000 113. (0.00109) RY ( 1) H 16 s(100.00%) -0.0024 1.0000 114. (0.00062) RY ( 1) H 17 s(100.00%) -0.0005 1.0000 115. (0.00045) RY ( 1) H 18 s(100.00%) -0.0006 1.0000 116. (0.00064) RY ( 1) H 19 s(100.00%) -0.0007 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. BD ( 1) C 1- H 18 115.2 222.0 114.3 221.3 1.2 -- -- -- 11. BD ( 1) C 2- C 3 63.6 39.6 66.0 38.3 2.6 119.8 221.4 3.8 13. BD ( 1) C 2- H 16 150.5 127.2 151.5 125.8 1.2 -- -- -- 14. BD ( 1) C 3- C 4 92.6 93.5 94.1 93.0 1.6 89.2 274.0 1.9 15. BD ( 1) C 3- C 8 59.2 330.4 55.3 329.3 4.0 118.0 150.9 2.9 16. BD ( 1) C 4- H 5 138.4 149.2 139.4 149.6 1.0 -- -- -- 18. BD ( 1) C 4- H 7 90.4 25.2 91.9 24.6 1.6 -- -- -- 20. BD ( 1) C 8- H 13 43.8 59.6 43.1 60.6 1.0 -- -- -- 21. BD ( 1) C 8- H 14 67.9 253.0 67.0 252.1 1.2 -- -- -- 22. BD ( 1) C 9- H 10 59.6 330.3 60.8 330.6 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 25. LV ( 1) C 3 20.84 0.36 0.078 7. BD ( 1) C 1- C 2 31. BD*( 1) C 2- H 15 0.51 0.96 0.020 7. BD ( 1) C 1- C 2 32. BD*( 1) C 2- H 16 0.58 0.96 0.021 8. BD ( 1) C 1- H 17 31. BD*( 1) C 2- H 15 1.79 0.93 0.036 9. BD ( 1) C 1- H 18 25. LV ( 1) C 3 1.64 0.32 0.020 9. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 2.52 0.88 0.042 10. BD ( 1) C 1- H 19 25. LV ( 1) C 3 0.57 0.33 0.012 10. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 16 1.75 0.92 0.036 10. BD ( 1) C 1- H 19 54. RY ( 1) C 2 0.56 1.51 0.026 11. BD ( 1) C 2- C 3 28. BD*( 1) C 1- H 18 0.91 1.10 0.028 11. BD ( 1) C 2- C 3 32. BD*( 1) C 2- H 16 0.56 1.06 0.022 11. BD ( 1) C 2- C 3 34. BD*( 1) C 3- C 8 0.56 1.03 0.021 11. BD ( 1) C 2- C 3 37. BD*( 1) C 4- H 7 0.75 1.05 0.025 11. BD ( 1) C 2- C 3 39. BD*( 1) C 8- H 13 1.07 1.07 0.030 11. BD ( 1) C 2- C 3 44. RY ( 1) C 1 0.76 1.54 0.031 11. BD ( 1) C 2- C 3 74. RY ( 1) C 4 1.02 1.40 0.034 11. BD ( 1) C 2- C 3 87. RY ( 1) C 8 1.59 1.66 0.046 12. BD ( 1) C 2- H 15 25. LV ( 1) C 3 2.10 0.34 0.024 12. BD ( 1) C 2- H 15 27. BD*( 1) C 1- H 17 1.94 0.96 0.038 12. BD ( 1) C 2- H 15 33. BD*( 1) C 3- C 4 3.63 0.89 0.051 12. BD ( 1) C 2- H 15 45. RY ( 2) C 1 0.56 1.41 0.025 12. BD ( 1) C 2- H 15 65. RY ( 2) C 3 0.69 1.50 0.029 13. BD ( 1) C 2- H 16 25. LV ( 1) C 3 4.78 0.34 0.036 13. BD ( 1) C 2- H 16 29. BD*( 1) C 1- H 19 2.02 0.96 0.039 13. BD ( 1) C 2- H 16 34. BD*( 1) C 3- C 8 3.01 0.90 0.046 13. BD ( 1) C 2- H 16 64. RY ( 1) C 3 0.72 1.46 0.029 14. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 15 1.08 1.07 0.030 14. BD ( 1) C 3- C 4 40. BD*( 1) C 8- H 14 1.00 1.07 0.029 14. BD ( 1) C 3- C 4 54. RY ( 1) C 2 1.30 1.65 0.041 14. BD ( 1) C 3- C 4 87. RY ( 1) C 8 1.35 1.66 0.042 15. BD ( 1) C 3- C 8 30. BD*( 1) C 2- C 3 0.53 1.03 0.021 15. BD ( 1) C 3- C 8 32. BD*( 1) C 2- H 16 0.93 1.06 0.028 15. BD ( 1) C 3- C 8 35. BD*( 1) C 4- H 5 1.17 1.07 0.031 15. BD ( 1) C 3- C 8 39. BD*( 1) C 8- H 13 0.50 1.07 0.021 15. BD ( 1) C 3- C 8 41. BD*( 1) C 9- H 10 0.93 1.10 0.029 15. BD ( 1) C 3- C 8 54. RY ( 1) C 2 1.58 1.65 0.046 15. BD ( 1) C 3- C 8 74. RY ( 1) C 4 1.18 1.40 0.036 15. BD ( 1) C 3- C 8 97. RY ( 1) C 9 1.24 1.57 0.039 16. BD ( 1) C 4- H 5 25. LV ( 1) C 3 1.10 0.35 0.018 16. BD ( 1) C 4- H 5 34. BD*( 1) C 3- C 8 3.35 0.91 0.049 16. BD ( 1) C 4- H 5 65. RY ( 2) C 3 0.58 1.50 0.026 17. BD ( 1) C 4- H 6 25. LV ( 1) C 3 20.74 0.35 0.076 17. BD ( 1) C 4- H 6 30. BD*( 1) C 2- C 3 0.82 0.91 0.024 17. BD ( 1) C 4- H 6 71. RY ( 8) C 3 0.60 1.49 0.027 18. BD ( 1) C 4- H 7 25. LV ( 1) C 3 6.79 0.35 0.044 18. BD ( 1) C 4- H 7 30. BD*( 1) C 2- C 3 2.73 0.91 0.044 19. BD ( 1) C 8- C 9 25. LV ( 1) C 3 21.75 0.36 0.079 19. BD ( 1) C 8- C 9 34. BD*( 1) C 3- C 8 0.50 0.92 0.019 19. BD ( 1) C 8- C 9 39. BD*( 1) C 8- H 13 0.52 0.96 0.020 19. BD ( 1) C 8- C 9 40. BD*( 1) C 8- H 14 0.57 0.96 0.021 20. BD ( 1) C 8- H 13 25. LV ( 1) C 3 2.51 0.34 0.026 20. BD ( 1) C 8- H 13 30. BD*( 1) C 2- C 3 3.33 0.90 0.049 20. BD ( 1) C 8- H 13 42. BD*( 1) C 9- H 11 1.96 0.96 0.039 20. BD ( 1) C 8- H 13 64. RY ( 1) C 3 0.82 1.46 0.031 20. BD ( 1) C 8- H 13 98. RY ( 2) C 9 0.62 1.38 0.026 21. BD ( 1) C 8- H 14 25. LV ( 1) C 3 3.81 0.34 0.032 21. BD ( 1) C 8- H 14 33. BD*( 1) C 3- C 4 3.23 0.89 0.048 21. BD ( 1) C 8- H 14 43. BD*( 1) C 9- H 12 2.00 0.96 0.039 21. BD ( 1) C 8- H 14 65. RY ( 2) C 3 0.73 1.50 0.030 21. BD ( 1) C 8- H 14 98. RY ( 2) C 9 0.64 1.38 0.027 22. BD ( 1) C 9- H 10 25. LV ( 1) C 3 1.73 0.32 0.021 22. BD ( 1) C 9- H 10 34. BD*( 1) C 3- C 8 2.47 0.87 0.042 23. BD ( 1) C 9- H 11 39. BD*( 1) C 8- H 13 1.77 0.93 0.036 23. BD ( 1) C 9- H 11 87. RY ( 1) C 8 0.54 1.52 0.025 24. BD ( 1) C 9- H 12 40. BD*( 1) C 8- H 14 1.76 0.92 0.036 24. BD ( 1) C 9- H 12 87. RY ( 1) C 8 0.52 1.52 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.36935 2. CR ( 1) C 2 1.99999 -10.39226 3. CR ( 1) C 3 2.00000 -10.49076 4. CR ( 1) C 4 1.99999 -10.38930 5. CR ( 1) C 8 1.99999 -10.39283 6. CR ( 1) C 9 1.99999 -10.36924 7. BD ( 1) C 1- C 2 1.89601 -0.68072 25(v),32(g),31(g) 8. BD ( 1) C 1- H 17 1.99260 -0.64642 31(v) 9. BD ( 1) C 1- H 18 1.97299 -0.63532 30(v),25(r) 10. BD ( 1) C 1- H 19 1.99286 -0.64639 32(v),25(r),54(v) 11. BD ( 1) C 2- C 3 1.98401 -0.78835 87(v),39(v),74(v),28(v) 44(v),37(v),34(g),32(g) 12. BD ( 1) C 2- H 15 1.97169 -0.66089 33(v),25(v),27(v),65(v) 45(v) 13. BD ( 1) C 2- H 16 1.96177 -0.65975 25(v),34(v),29(v),64(v) 14. BD ( 1) C 3- C 4 1.98749 -0.79046 87(v),54(v),31(v),40(v) 15. BD ( 1) C 3- C 8 1.98348 -0.78816 54(v),97(v),74(v),35(v) 41(v),32(v),30(g),39(g) 16. BD ( 1) C 4- H 5 1.98420 -0.66951 34(v),25(v),65(v) 17. BD ( 1) C 4- H 6 1.91127 -0.66413 25(v),30(v),71(v) 18. BD ( 1) C 4- H 7 1.95896 -0.66827 25(v),30(v) 19. BD ( 1) C 8- C 9 1.89458 -0.68071 25(v),40(g),39(g),34(g) 20. BD ( 1) C 8- H 13 1.97022 -0.66140 30(v),25(v),42(v),64(v) 98(v) 21. BD ( 1) C 8- H 14 1.96400 -0.66093 25(v),33(v),43(v),65(v) 98(v) 22. BD ( 1) C 9- H 10 1.97169 -0.63515 34(v),25(r) 23. BD ( 1) C 9- H 11 1.99275 -0.64616 39(v),87(v) 24. BD ( 1) C 9- H 12 1.99273 -0.64642 40(v),87(v) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 3 0.41937 -0.31788 26. BD*( 1) C 1- C 2 0.00326 0.13977 27. BD*( 1) C 1- H 17 0.00510 0.29847 28. BD*( 1) C 1- H 18 0.00395 0.30992 29. BD*( 1) C 1- H 19 0.00529 0.29644 30. BD*( 1) C 2- C 3 0.02126 0.24140 31. BD*( 1) C 2- H 15 0.01131 0.27870 32. BD*( 1) C 2- H 16 0.01169 0.27635 33. BD*( 1) C 3- C 4 0.01584 0.22911 34. BD*( 1) C 3- C 8 0.02108 0.23983 35. BD*( 1) C 4- H 5 0.00589 0.27859 36. BD*( 1) C 4- H 6 0.00410 0.23096 37. BD*( 1) C 4- H 7 0.00476 0.26290 38. BD*( 1) C 8- C 9 0.00339 0.13881 39. BD*( 1) C 8- H 13 0.01156 0.27900 40. BD*( 1) C 8- H 14 0.01150 0.27479 41. BD*( 1) C 9- H 10 0.00395 0.30932 42. BD*( 1) C 9- H 11 0.00528 0.29890 43. BD*( 1) C 9- H 12 0.00537 0.29770 44. RY ( 1) C 1 0.00158 0.75241 45. RY ( 2) C 1 0.00142 0.74692 46. RY ( 3) C 1 0.00020 1.35708 47. RY ( 4) C 1 0.00003 1.06429 48. RY ( 5) C 1 0.00001 1.44054 49. RY ( 6) C 1 0.00000 1.73503 50. RY ( 7) C 1 0.00000 2.25994 51. RY ( 8) C 1 0.00000 1.76103 52. RY ( 9) C 1 0.00000 2.53847 53. RY (10) C 1 0.00000 2.16323 54. RY ( 1) C 2 0.00526 0.86143 55. RY ( 2) C 2 0.00072 1.43820 56. RY ( 3) C 2 0.00038 0.79361 57. RY ( 4) C 2 0.00025 1.45878 58. RY ( 5) C 2 0.00012 1.04548 59. RY ( 6) C 2 0.00011 1.92521 60. RY ( 7) C 2 0.00004 1.80379 61. RY ( 8) C 2 0.00001 1.91323 62. RY ( 9) C 2 0.00001 1.77897 63. RY (10) C 2 0.00000 3.33714 64. RY ( 1) C 3 0.00273 0.80326 65. RY ( 2) C 3 0.00223 0.83413 66. RY ( 3) C 3 0.00133 1.26520 67. RY ( 4) C 3 0.00070 1.42805 68. RY ( 5) C 3 0.00057 1.81638 69. RY ( 6) C 3 0.00048 1.86825 70. RY ( 7) C 3 0.00045 1.91590 71. RY ( 8) C 3 0.00022 0.83036 72. RY ( 9) C 3 0.00002 3.13361 73. RY (10) C 3 0.00000 2.63964 74. RY ( 1) C 4 0.00371 0.60721 75. RY ( 2) C 4 0.00036 0.77278 76. RY ( 3) C 4 0.00022 0.81127 77. RY ( 4) C 4 0.00007 1.74097 78. RY ( 5) C 4 0.00003 1.45646 79. RY ( 6) C 4 0.00002 1.76794 80. RY ( 7) C 4 0.00001 1.67823 81. RY ( 8) C 4 0.00000 1.70994 82. RY ( 9) C 4 0.00000 3.37028 83. RY (10) C 4 0.00000 1.79472 84. RY ( 1) H 5 0.00055 0.48818 85. RY ( 1) H 6 0.00039 0.50060 86. RY ( 1) H 7 0.00048 0.50464 87. RY ( 1) C 8 0.00533 0.87016 88. RY ( 2) C 8 0.00073 1.45955 89. RY ( 3) C 8 0.00040 0.77827 90. RY ( 4) C 8 0.00025 1.70729 91. RY ( 5) C 8 0.00014 1.24611 92. RY ( 6) C 8 0.00006 1.36584 93. RY ( 7) C 8 0.00003 1.90863 94. RY ( 8) C 8 0.00002 1.84054 95. RY ( 9) C 8 0.00000 2.03700 96. RY (10) C 8 0.00000 3.13780 97. RY ( 1) C 9 0.00157 0.77881 98. RY ( 2) C 9 0.00149 0.72244 99. RY ( 3) C 9 0.00020 1.36968 100. RY ( 4) C 9 0.00002 0.92083 101. RY ( 5) C 9 0.00001 1.53409 102. RY ( 6) C 9 0.00000 1.69812 103. RY ( 7) C 9 0.00000 1.88654 104. RY ( 8) C 9 0.00000 1.62766 105. RY ( 9) C 9 0.00000 3.50282 106. RY (10) C 9 0.00000 1.78244 107. RY ( 1) H 10 0.00045 0.49029 108. RY ( 1) H 11 0.00061 0.51080 109. RY ( 1) H 12 0.00063 0.50905 110. RY ( 1) H 13 0.00111 0.48279 111. RY ( 1) H 14 0.00111 0.49606 112. RY ( 1) H 15 0.00110 0.50280 113. RY ( 1) H 16 0.00109 0.48772 114. RY ( 1) H 17 0.00062 0.51111 115. RY ( 1) H 18 0.00045 0.49074 116. RY ( 1) H 19 0.00064 0.50211 ------------------------------- Total Lewis 47.38326 ( 98.7151%) Valence non-Lewis 0.57394 ( 1.1957%) Rydberg non-Lewis 0.04279 ( 0.0891%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 15 S 2 16 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 2865407 words of 99947115 available 33 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 33 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.61674, f(w)=0.95596 converged after 46 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.61674 0.04320 0.95596 0.96178 0.96178 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 3. C 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 0 0 0 1 1 0 0 0 9. C 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. C 0 0 5. H 0 0 6. H 0 0 7. H 0 0 8. C 0 0 9. C 0 0 10. H 0 0 11. H 0 0 12. H 0 0 13. H 0 0 14. H 0 0 15. H 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 70.92 2 5.21 C 3- C 8, ( C 8- C 9) 3 5.14 ( C 1- C 2), C 2- C 3 4 4.38 C 3- C 4, ( C 4- H 6) 5 1.47 C 3- C 4, ( C 4- H 7) 6 0.95 C 2- C 3, ( C 2- H 16) 7 0.81 C 3- C 8, ( C 8- H 14) 8 0.65 C 3- C 8, ( C 8- H 13) 9 0.60 ( C 2- C 3), C 3- C 8, ( C 8- H 13), H 13 10 0.56 C 3- C 4, ( C 3- C 8), ( C 4- H 5), H 5 11 0.53 C 2- C 3, ( C 2- H 15) 12 0.50 ( C 3- C 4), C 3- C 8, ( C 8- H 14), C 4 13 0.48 C 2- C 3, ( C 2- H 15), ( C 3- C 4), H 15 14 0.48 ( C 2- C 3), C 3- C 4, ( C 4- H 7), C 2 15 0.47 C 1- C 2, ( C 1- H 19), ( C 2- H 16), H 16 16 0.47 C 3- C 9, ( C 9- H 10) 17 0.47 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 14 18 0.47 C 2- C 3, ( C 2- H 16), ( C 3- C 8), C 8 19 0.46 C 3- H 10, ( C 9- H 10) 20 0.45 C 1- C 3, ( C 1- H 18) 21 0.45 ( C 1- H 18), C 3- H 18 22 0.40 C 2- C 3, ( C 2- H 15), ( C 3- C 4), C 4 23 0.39 C 8- C 9, ( C 8- H 14), ( C 9- H 12), H 12 24 0.39 C 1- C 2, ( C 1- H 19), ( C 2- H 16), H 19 25 0.38 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 11 26 0.38 ( C 3- C 8), C 8- C 9, ( C 9- H 10), C 3 27 0.36 C 3- C 4, ( C 4- H 5) 28 0.36 C 1- C 2, ( C 1- H 17), ( C 2- H 15), H 17 29 0.35 ( C 2- C 3), C 3- C 8, ( C 8- H 13), C 2 30 0.34 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 31 0.32 C 3- C 4, ( C 3- C 8), ( C 4- H 5), C 8 32 0.23 C 1- C 2, ( C 1- H 17), ( C 2- H 15), H 15 33 0.18 C 8- C 9, ( C 8- H 13), ( C 9- H 11), H 13 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.9665 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.8744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0921 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9665 0.0083 1.0621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8744 --- 0.9525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0921 --- 0.1096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0045 1.0621 0.0072 1.0619 0.0000 0.0000 0.0000 1.0639 0.0047 c 0.0000 0.9525 --- 0.9598 0.0000 0.0000 0.0000 0.9538 0.0000 i 0.0045 0.1096 --- 0.1021 0.0000 0.0000 0.0000 0.1101 0.0046 4. C t 0.0000 0.0000 1.0619 0.0090 0.9876 0.9562 0.9805 0.0000 0.0000 c 0.0000 0.0000 0.9598 --- 0.7030 0.6678 0.6925 0.0000 0.0000 i 0.0000 0.0000 0.1021 --- 0.2846 0.2885 0.2880 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9876 0.0056 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7030 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2846 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9562 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6678 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2885 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6925 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2880 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 1.0639 0.0000 0.0000 0.0000 0.0000 0.0078 0.9658 c 0.0000 0.0000 0.9538 0.0000 0.0000 0.0000 0.0000 --- 0.8742 i 0.0000 0.0000 0.1101 0.0000 0.0000 0.0000 0.0000 --- 0.0916 9. C t 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.9658 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8742 --- i 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0916 --- 10. H t 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7070 i 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.2799 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7369 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2574 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9915 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7360 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2554 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6953 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2830 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9784 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6952 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2832 0.0000 15. H t 0.0000 0.9799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9875 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2799 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9941 0.9875 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7380 0.7077 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2561 0.2799 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.9773 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6996 0.6905 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2803 0.2868 0.0000 0.0000 3. C t 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6953 0.6952 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2830 0.2832 0.0000 0.0000 0.0000 0.0000 9. C t 0.9869 0.9944 0.9915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7070 0.7369 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2799 0.2574 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0078 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9915 c 0.7356 i 0.2559 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. H t 0.0000 c 0.0000 i 0.0000 6. H t 0.0000 c 0.0000 i 0.0000 7. H t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. C t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. H t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0039 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9441 3.0556 0.8885 2. C 3.9858 3.2169 0.7688 3. C 3.2063 2.8662 0.3400 4. C 3.9862 3.0231 0.9631 5. H 0.9876 0.7030 0.2846 6. H 0.9562 0.6678 0.2885 7. H 0.9805 0.6925 0.2880 8. C 3.9865 3.2186 0.7679 9. C 3.9433 3.0542 0.8891 10. H 0.9916 0.7070 0.2846 11. H 0.9944 0.7369 0.2574 12. H 0.9915 0.7360 0.2554 13. H 0.9784 0.6953 0.2830 14. H 0.9784 0.6952 0.2832 15. H 0.9799 0.6996 0.2803 16. H 0.9773 0.6905 0.2868 17. H 0.9941 0.7380 0.2561 18. H 0.9920 0.7077 0.2844 19. H 0.9915 0.7356 0.2559 $NRTSTR STR ! Wgt = 70.92% BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 15 S 2 16 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 8 14 S 9 10 S 9 11 S 9 12 END END $END Maximum scratch memory used by NBO was 3162778 words (24.13 MB) Maximum scratch memory used by G09NBO was 76757 words (0.59 MB) Read Unf file /scratch/webmo-13362/379066/Gau-18884.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H13(+1) tertiary cation NAtoms= 19 NBasis= 116 NBsUse= 116 ICharg= 1 Multip= 1 NE= 48 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -236.188527462 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\20-May-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\C6H13(+1) tertiary cation\\1,1\C\C,1,1.580729626\C,2,1.465335759,1, 106.6187395\C,3,1.472386899,2,120.4176421,1,-79.98632327,0\H,4,1.09161 6048,3,114.0872784,2,-20.28291711,0\H,4,1.106635226,3,106.2159153,2,98 .7002091,0\H,4,1.09648244,3,111.7202531,2,-147.7331024,0\C,3,1.4648535 4,2,120.0868673,1,98.52574538,0\C,8,1.58084393,3,105.9703473,2,88.8554 2532,0\H,9,1.093001251,8,106.3310466,3,-179.7856507,0\H,9,1.092288111, 8,111.7138454,3,-61.26647637,0\H,9,1.092386276,8,111.6249518,3,61.7844 1189,0\H,8,1.093902867,3,112.2407869,2,-153.0035004,0\H,8,1.094663467, 3,111.4700955,2,-28.24118431,0\H,2,1.093522711,1,108.3441039,3,120.390 1969,0\H,2,1.094522231,1,107.8446044,3,-119.9986831,0\H,1,1.092086895, 2,111.4777121,3,64.01334371,0\H,1,1.092830669,2,106.4426867,3,-177.451 2221,0\H,1,1.092757953,2,111.6416021,3,-59.07182678,0\\Version=EM64L-G 09RevD.01\State=1-A\HF=-236.1885275\RMSD=6.052e-09\Dipole=0.2114696,-0 .2135658,-0.0429004\Quadrupole=0.0592733,-0.0803888,0.0211155,-0.11475 76,2.8230367,2.2184141\PG=C01 [X(C6H13)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 1 minutes 1.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 08:32:22 2019.