Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513682/Gau-7730.inp" -scrdir="/scratch/webmo-13362/513682/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7731. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------------- C6H13(+1) tertiary cation in H2O -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 C 7 B11 8 A10 9 D9 0 H 12 B12 7 A11 8 D10 0 H 12 B13 7 A12 8 D11 0 H 12 B14 7 A13 8 D12 0 H 7 B15 8 A14 9 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 1.46827 B2 1.46774 B3 1.0902 B4 1.09624 B5 1.10558 B6 1.46736 B7 1.53126 B8 1.09422 B9 1.09402 B10 1.09349 B11 1.58601 B12 1.09174 B13 1.09322 B14 1.09239 B15 1.09642 B16 1.09597 B17 1.10498 B18 1.08975 A1 119.0426 A2 113.97595 A3 111.37265 A4 105.55854 A5 121.34669 A6 117.3357 A7 111.10857 A8 112.40955 A9 108.69059 A10 111.12651 A11 112.48798 A12 105.56047 A13 111.16714 A14 110.89268 A15 111.71506 A16 106.11595 A17 113.56372 D1 -173.30951 D2 -45.5287 D3 67.72097 D4 -179.90571 D5 -25.17464 D6 -59.93334 D7 62.07048 D8 -178.75891 D9 -177.86554 D10 -176.46246 D11 -57.95126 D12 60.12413 D13 65.22767 D14 140.5894 D15 -105.87018 D16 13.59927 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 1.468271 3 6 0 1.283181 0.000000 2.180798 4 1 0 1.190194 -0.116056 3.260810 5 1 0 1.979631 -0.728478 1.749509 6 1 0 1.738459 0.985562 1.971743 7 6 0 -1.253178 -0.002062 2.231616 8 6 0 -2.495065 0.574521 1.546041 9 1 0 -2.343215 1.623112 1.272693 10 1 0 -2.772898 0.015481 0.647625 11 1 0 -3.335767 0.523572 2.243419 12 6 0 -1.452559 -1.536684 2.578922 13 1 0 -0.604174 -1.955125 3.123942 14 1 0 -2.338134 -1.579974 3.218470 15 1 0 -1.635836 -2.124712 1.676729 16 1 0 -1.071805 0.493147 3.192875 17 1 0 -0.786671 -0.646422 -0.405497 18 1 0 -0.290293 1.021097 -0.306724 19 1 0 0.970881 -0.234868 -0.435649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468271 0.000000 3 C 2.530303 1.467736 0.000000 4 H 3.473170 2.154814 1.090202 0.000000 5 H 2.740511 2.128077 1.096235 1.811712 0.000000 6 H 2.807373 2.060839 1.105583 1.782091 1.745132 7 C 2.559408 1.467363 2.536869 2.653733 3.348307 8 C 2.990931 2.561537 3.874034 4.122919 4.664988 9 H 3.121681 2.857166 4.075524 4.411609 4.944120 10 H 2.847564 2.891827 4.336201 4.748908 4.934992 11 H 4.053936 3.464437 4.648950 4.682791 5.483159 12 C 3.334991 2.388487 3.162938 3.076897 3.622299 13 H 3.734508 2.632259 2.876481 2.573065 3.173291 14 H 4.280390 3.320600 4.084973 3.820203 4.639611 15 H 3.162559 2.689576 3.645429 3.811884 3.876386 16 H 3.403881 2.089549 2.610259 2.343583 3.589837 17 H 1.095966 2.132539 3.375067 4.198939 3.507593 18 H 1.104983 2.068216 3.115481 4.026444 3.527273 19 H 1.089753 2.150043 2.645466 3.704865 2.456857 6 7 8 9 10 6 H 0.000000 7 C 3.161143 0.000000 8 C 4.274682 1.531256 0.000000 9 H 4.189893 2.179198 1.094221 0.000000 10 H 4.800696 2.195195 1.094015 1.777586 0.000000 11 H 5.102452 2.147931 1.093486 1.771005 1.766787 12 C 4.112540 1.586013 2.571157 3.533244 2.807564 13 H 3.932319 2.243191 3.530489 4.388071 3.836508 14 H 4.975431 2.154255 2.731940 3.747777 3.056753 15 H 4.598555 2.227099 2.835704 3.835338 2.632943 16 H 3.103420 1.096425 2.178153 2.565230 3.098415 17 H 3.832875 2.754486 2.866674 3.223342 2.343561 18 H 3.050985 2.901236 2.914308 2.659223 2.843479 19 H 2.806094 3.480652 4.073695 4.165783 3.905385 11 12 13 14 15 11 H 0.000000 12 C 2.811350 0.000000 13 H 3.792211 1.091740 0.000000 14 H 2.524064 1.093225 1.776596 0.000000 15 H 3.197548 1.092392 1.785360 1.779587 0.000000 16 H 2.455182 2.154559 2.493485 2.429418 3.077339 17 H 3.857919 3.184766 3.768680 4.051136 2.691113 18 H 4.003208 4.027413 4.552569 4.835930 3.954831 19 H 5.128338 4.081106 4.255675 5.109939 3.850795 16 17 18 19 16 H 0.000000 17 H 3.785261 0.000000 18 H 3.624456 1.742633 0.000000 19 H 4.227145 1.805346 1.784552 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 -1.007196 1.343371 0.639047 2 6 0 -0.704696 0.102558 -0.085313 3 6 0 -1.810343 -0.773530 -0.490610 4 1 0 -1.488961 -1.723265 -0.918696 5 1 0 -2.528042 -0.914807 0.325895 6 1 0 -2.366681 -0.210974 -1.262836 7 6 0 0.675876 -0.276007 -0.407591 8 6 0 1.706465 0.851105 -0.518272 9 1 0 1.428634 1.563666 -1.300823 10 1 0 1.831626 1.395637 0.422307 11 1 0 2.674268 0.416267 -0.782818 12 6 0 1.049312 -1.279154 0.762742 13 1 0 0.362787 -2.125963 0.821858 14 1 0 2.048464 -1.651787 0.521951 15 1 0 1.083431 -0.765825 1.726407 16 1 0 0.662273 -0.884341 -1.319672 17 1 0 -0.277723 1.537144 1.433693 18 1 0 -0.858429 2.165052 -0.084622 19 1 0 -2.028157 1.389139 1.017341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2688365 2.7617807 2.1649184 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 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 **** 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 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 253.4777244932 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 19. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.007196 1.343371 0.639047 2 C 2 1.9255 1.100 -0.704696 0.102558 -0.085313 3 C 3 1.9255 1.100 -1.810343 -0.773530 -0.490610 4 H 4 1.4430 1.100 -1.488961 -1.723265 -0.918696 5 H 5 1.4430 1.100 -2.528042 -0.914807 0.325895 6 H 6 1.4430 1.100 -2.366681 -0.210974 -1.262836 7 C 7 1.9255 1.100 0.675876 -0.276007 -0.407591 8 C 8 1.9255 1.100 1.706465 0.851105 -0.518272 9 H 9 1.4430 1.100 1.428634 1.563666 -1.300823 10 H 10 1.4430 1.100 1.831626 1.395637 0.422307 11 H 11 1.4430 1.100 2.674268 0.416267 -0.782818 12 C 12 1.9255 1.100 1.049312 -1.279154 0.762742 13 H 13 1.4430 1.100 0.362787 -2.125963 0.821858 14 H 14 1.4430 1.100 2.048464 -1.651787 0.521951 15 H 15 1.4430 1.100 1.083431 -0.765825 1.726407 16 H 16 1.4430 1.100 0.662273 -0.884341 -1.319672 17 H 17 1.4430 1.100 -0.277723 1.537144 1.433693 18 H 18 1.4430 1.100 -0.858429 2.165052 -0.084622 19 H 19 1.4430 1.100 -2.028157 1.389139 1.017341 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 116 RedAO= T EigKep= 3.30D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5338668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 440. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1076 435. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 889. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-14 for 1270 1248. Error on total polarization charges = 0.00629 SCF Done: E(RB3LYP) = -236.267862715 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0106 ********************************************************************** 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 -- -10.33859 -10.24746 -10.23239 -10.23192 -10.22158 Alpha occ. eigenvalues -- -10.20140 -0.90258 -0.80569 -0.75974 -0.71452 Alpha occ. eigenvalues -- -0.66672 -0.57180 -0.52346 -0.49924 -0.49470 Alpha occ. eigenvalues -- -0.45629 -0.44293 -0.43501 -0.42564 -0.41837 Alpha occ. eigenvalues -- -0.40981 -0.38495 -0.37399 -0.37208 Alpha virt. eigenvalues -- -0.14422 0.05531 0.09466 0.10144 0.10929 Alpha virt. eigenvalues -- 0.12203 0.12789 0.13167 0.13978 0.15169 Alpha virt. eigenvalues -- 0.16739 0.17187 0.17434 0.18784 0.19140 Alpha virt. eigenvalues -- 0.21107 0.22696 0.27656 0.29555 0.45315 Alpha virt. eigenvalues -- 0.46260 0.46624 0.48800 0.50780 0.51544 Alpha virt. eigenvalues -- 0.57299 0.59360 0.61522 0.63513 0.66059 Alpha virt. eigenvalues -- 0.68406 0.69922 0.71348 0.73073 0.75800 Alpha virt. eigenvalues -- 0.80736 0.82459 0.82822 0.83675 0.85630 Alpha virt. eigenvalues -- 0.86352 0.88321 0.88811 0.89971 0.90122 Alpha virt. eigenvalues -- 0.92379 0.93100 0.94816 0.97462 1.00233 Alpha virt. eigenvalues -- 1.05356 1.16838 1.23104 1.31514 1.33310 Alpha virt. eigenvalues -- 1.36806 1.52412 1.55455 1.61882 1.67932 Alpha virt. eigenvalues -- 1.70551 1.77270 1.78829 1.83855 1.86260 Alpha virt. eigenvalues -- 1.91403 1.94382 1.98307 2.02388 2.04650 Alpha virt. eigenvalues -- 2.10391 2.12312 2.14077 2.22212 2.22842 Alpha virt. eigenvalues -- 2.23762 2.25989 2.30027 2.34248 2.36892 Alpha virt. eigenvalues -- 2.44454 2.45523 2.54674 2.64331 2.76646 Alpha virt. eigenvalues -- 2.80372 4.06229 4.16982 4.21004 4.27222 Alpha virt. eigenvalues -- 4.40702 4.52732 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.33859 -10.24746 -10.23239 -10.23192 -10.22158 1 1 C 1S 0.00143 -0.00032 0.99284 0.00841 0.00001 2 2S -0.00018 -0.00027 0.05057 0.00015 0.00011 3 2PX -0.00004 -0.00010 0.00025 0.00006 0.00000 4 2PY 0.00030 0.00005 -0.00022 0.00003 0.00003 5 2PZ 0.00010 0.00005 -0.00031 0.00006 0.00001 6 3S 0.00382 0.00094 -0.01864 0.00111 -0.00095 7 3PX 0.00028 -0.00049 -0.00098 0.00030 -0.00040 8 3PY -0.00190 -0.00039 0.00122 -0.00031 0.00040 9 3PZ -0.00042 -0.00032 0.00127 -0.00052 0.00002 10 4XX -0.00014 -0.00004 -0.00919 -0.00009 0.00001 11 4YY -0.00041 -0.00001 -0.00925 -0.00011 0.00000 12 4ZZ -0.00022 -0.00013 -0.00922 -0.00018 0.00005 13 4XY 0.00005 0.00007 0.00000 -0.00002 0.00005 14 4XZ 0.00007 0.00005 -0.00001 -0.00004 -0.00001 15 4YZ -0.00024 0.00007 0.00002 0.00007 0.00002 16 2 C 1S 0.99306 -0.00198 -0.00168 -0.00171 -0.00009 17 2S 0.04903 -0.00020 -0.00026 -0.00021 -0.00058 18 2PX 0.00003 -0.00024 0.00007 0.00021 -0.00008 19 2PY -0.00015 -0.00002 -0.00022 0.00022 0.00006 20 2PZ 0.00016 0.00009 -0.00020 0.00006 -0.00005 21 3S -0.01720 0.00497 0.00432 0.00391 0.00292 22 3PX 0.00002 0.00519 -0.00060 -0.00275 0.00087 23 3PY 0.00076 -0.00036 0.00308 -0.00226 -0.00022 24 3PZ -0.00025 -0.00063 0.00188 -0.00095 0.00051 25 4XX -0.00872 -0.00034 -0.00017 -0.00032 -0.00009 26 4YY -0.00875 -0.00009 -0.00038 -0.00028 -0.00014 27 4ZZ -0.00895 -0.00007 -0.00021 -0.00013 -0.00018 28 4XY 0.00000 0.00010 0.00009 -0.00016 -0.00008 29 4XZ -0.00000 0.00011 0.00005 -0.00008 0.00005 30 4YZ 0.00019 0.00000 -0.00018 -0.00009 -0.00006 31 3 C 1S 0.00144 -0.00034 -0.00851 0.99283 0.00007 32 2S -0.00019 -0.00034 -0.00067 0.05052 0.00007 33 2PX -0.00024 -0.00004 0.00002 0.00018 -0.00003 34 2PY -0.00012 -0.00000 -0.00011 0.00038 -0.00001 35 2PZ -0.00006 0.00003 -0.00005 0.00005 -0.00002 36 3S 0.00432 0.00230 0.00120 -0.01828 -0.00044 37 3PX 0.00202 0.00034 0.00034 -0.00107 -0.00030 38 3PY 0.00077 0.00096 0.00033 -0.00154 0.00004 39 3PZ 0.00065 0.00045 0.00004 -0.00039 -0.00010 40 4XX -0.00031 -0.00007 0.00010 -0.00927 -0.00004 41 4YY -0.00028 -0.00002 0.00002 -0.00922 0.00004 42 4ZZ -0.00011 -0.00011 -0.00002 -0.00925 -0.00001 43 4XY -0.00021 0.00002 0.00002 -0.00000 0.00003 44 4XZ -0.00007 0.00002 -0.00000 -0.00003 -0.00001 45 4YZ -0.00009 0.00009 0.00001 0.00002 -0.00001 46 4 H 1S -0.00015 -0.00006 -0.00001 -0.00002 0.00006 47 2S -0.00032 0.00015 0.00006 0.00238 -0.00004 48 5 H 1S -0.00014 -0.00006 -0.00005 0.00001 0.00004 49 2S 0.00022 -0.00016 -0.00014 0.00267 -0.00005 50 6 H 1S -0.00015 -0.00004 -0.00010 0.00005 -0.00000 51 2S 0.00051 -0.00025 -0.00009 0.00284 0.00004 52 7 C 1S 0.00183 0.99319 0.00022 0.00022 -0.00298 53 2S 0.00018 0.05086 -0.00022 -0.00026 -0.00005 54 2PX 0.00014 -0.00033 0.00004 0.00009 0.00006 55 2PY -0.00009 0.00002 -0.00007 0.00004 0.00003 56 2PZ 0.00003 0.00038 -0.00007 0.00001 -0.00006 57 3S 0.00209 -0.02513 0.00067 0.00112 0.00176 58 3PX -0.00150 0.00132 -0.00079 -0.00056 0.00057 59 3PY 0.00125 -0.00088 -0.00067 0.00014 -0.00183 60 3PZ -0.00100 -0.00245 0.00029 0.00034 0.00098 61 4XX -0.00032 -0.00867 0.00003 -0.00003 -0.00014 62 4YY -0.00006 -0.00875 -0.00010 -0.00006 -0.00019 63 4ZZ -0.00010 -0.00866 -0.00009 -0.00009 -0.00022 64 4XY 0.00012 0.00003 -0.00000 -0.00006 0.00004 65 4XZ 0.00009 -0.00003 -0.00000 -0.00003 -0.00004 66 4YZ 0.00005 0.00013 0.00001 0.00006 0.00020 67 8 C 1S -0.00001 0.00222 -0.00020 -0.00002 -0.00028 68 2S -0.00006 -0.00019 -0.00024 -0.00008 -0.00035 69 2PX 0.00006 -0.00002 0.00011 0.00002 -0.00002 70 2PY 0.00000 -0.00001 -0.00006 -0.00000 0.00009 71 2PZ -0.00000 0.00004 -0.00005 -0.00002 -0.00011 72 3S -0.00020 0.00538 0.00157 0.00026 0.00148 73 3PX 0.00005 -0.00173 -0.00063 -0.00016 -0.00010 74 3PY 0.00011 -0.00161 0.00012 -0.00002 -0.00061 75 3PZ 0.00032 0.00055 0.00016 0.00007 0.00061 76 4XX 0.00001 -0.00023 -0.00013 -0.00000 -0.00009 77 4YY 0.00001 -0.00031 -0.00010 -0.00001 -0.00008 78 4ZZ -0.00002 -0.00004 -0.00010 -0.00003 -0.00007 79 4XY -0.00002 -0.00013 0.00003 0.00001 0.00006 80 4XZ -0.00005 -0.00004 0.00000 -0.00001 0.00001 81 4YZ -0.00002 -0.00003 0.00001 0.00001 -0.00005 82 9 H 1S -0.00001 -0.00019 -0.00005 -0.00001 -0.00003 83 2S 0.00006 -0.00004 -0.00045 -0.00002 0.00043 84 10 H 1S 0.00001 -0.00023 -0.00009 -0.00002 -0.00014 85 2S -0.00025 -0.00015 -0.00037 -0.00007 -0.00028 86 11 H 1S 0.00002 -0.00015 -0.00002 -0.00001 -0.00006 87 2S 0.00016 -0.00011 0.00023 0.00009 -0.00040 88 12 C 1S -0.00015 0.00281 0.00003 -0.00005 0.99295 89 2S -0.00063 -0.00015 0.00010 0.00007 0.05001 90 2PX 0.00018 -0.00008 0.00002 0.00007 -0.00018 91 2PY -0.00007 0.00011 -0.00001 -0.00004 0.00034 92 2PZ -0.00004 -0.00006 -0.00001 0.00001 -0.00028 93 3S 0.00287 0.00584 -0.00063 -0.00054 -0.01672 94 3PX -0.00171 -0.00035 0.00019 0.00003 0.00045 95 3PY 0.00105 0.00167 -0.00014 0.00005 -0.00086 96 3PZ -0.00030 -0.00174 0.00022 0.00011 0.00070 97 4XX -0.00010 -0.00019 0.00001 -0.00004 -0.00906 98 4YY -0.00010 -0.00015 -0.00000 0.00001 -0.00908 99 4ZZ -0.00016 -0.00029 0.00003 0.00001 -0.00913 100 4XY -0.00010 0.00003 0.00004 0.00002 0.00006 101 4XZ 0.00010 -0.00005 -0.00002 -0.00002 -0.00005 102 4YZ -0.00006 0.00015 -0.00000 -0.00001 0.00010 103 13 H 1S -0.00022 -0.00017 0.00004 -0.00003 -0.00005 104 2S -0.00046 -0.00013 0.00007 0.00022 0.00271 105 14 H 1S 0.00000 -0.00020 0.00002 0.00004 -0.00002 106 2S 0.00077 -0.00044 0.00003 0.00013 0.00247 107 15 H 1S -0.00025 -0.00022 0.00003 0.00003 -0.00000 108 2S -0.00034 -0.00015 -0.00008 -0.00003 0.00282 109 16 H 1S -0.00008 0.00017 -0.00002 -0.00009 -0.00016 110 2S -0.00016 0.00259 0.00004 0.00008 0.00006 111 17 H 1S -0.00016 -0.00008 0.00003 -0.00001 0.00009 112 2S -0.00004 0.00027 0.00282 0.00009 0.00007 113 18 H 1S -0.00014 0.00001 0.00009 -0.00002 0.00003 114 2S 0.00057 -0.00032 0.00295 -0.00029 0.00001 115 19 H 1S -0.00011 -0.00005 -0.00004 -0.00009 0.00002 116 2S -0.00024 -0.00011 0.00235 0.00017 -0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.20140 -0.90258 -0.80569 -0.75974 -0.71452 1 1 C 1S 0.00007 -0.07971 0.07746 -0.14297 0.02750 2 2S -0.00026 0.14961 -0.14836 0.27509 -0.05394 3 2PX -0.00016 0.01816 0.01227 0.02814 0.00037 4 2PY -0.00002 -0.05372 0.02946 0.00198 0.00242 5 2PZ 0.00005 -0.03515 0.02210 -0.01286 -0.00774 6 3S 0.00160 0.11458 -0.13016 0.27407 -0.05618 7 3PX 0.00075 0.00543 0.00477 0.01227 0.00647 8 3PY -0.00015 -0.00405 0.00117 0.00296 -0.00035 9 3PZ -0.00038 -0.00716 0.00323 -0.00579 -0.00364 10 4XX -0.00015 -0.00139 0.00121 0.00151 -0.00030 11 4YY -0.00009 0.00414 -0.00120 -0.00342 -0.00008 12 4ZZ -0.00009 0.00036 -0.00010 0.00083 0.00025 13 4XY 0.00001 -0.00201 -0.00170 -0.00016 0.00031 14 4XZ 0.00002 -0.00138 -0.00025 -0.00015 -0.00061 15 4YZ 0.00001 0.00460 -0.00164 -0.00242 0.00066 16 2 C 1S 0.00001 -0.14907 0.05229 0.00102 0.00363 17 2S -0.00001 0.30182 -0.10894 -0.00232 -0.00603 18 2PX -0.00010 0.01510 0.14453 0.05715 -0.01595 19 2PY -0.00007 -0.00504 -0.03511 0.18300 -0.00593 20 2PZ -0.00001 -0.00101 -0.02148 0.09316 -0.04136 21 3S -0.00110 0.19776 -0.08192 0.00166 -0.01381 22 3PX 0.00070 0.00062 0.02416 0.01713 -0.00869 23 3PY -0.00022 -0.00214 -0.01157 0.02959 0.00337 24 3PZ -0.00005 -0.00005 -0.00507 0.01351 -0.01201 25 4XX 0.00002 0.00201 0.00758 -0.00771 0.00332 26 4YY 0.00001 -0.00334 -0.00397 0.00562 -0.00185 27 4ZZ -0.00005 -0.01158 0.00257 0.00244 0.00014 28 4XY -0.00004 -0.00060 -0.00593 -0.00910 0.00578 29 4XZ -0.00004 -0.00101 -0.00283 -0.00516 -0.00105 30 4YZ -0.00001 0.00717 -0.00603 0.00439 -0.00018 31 3 C 1S -0.00001 -0.07922 0.08553 0.13226 -0.03378 32 2S -0.00012 0.14864 -0.16290 -0.25550 0.06571 33 2PX 0.00002 0.04932 -0.00996 -0.01787 -0.00946 34 2PY 0.00003 0.04166 -0.03964 -0.00216 0.00355 35 2PZ -0.00002 0.01627 -0.01365 0.00839 -0.01040 36 3S 0.00086 0.11206 -0.15159 -0.24730 0.07040 37 3PX 0.00023 0.00290 0.00230 -0.00403 -0.00356 38 3PY 0.00031 0.00802 -0.01167 0.00248 0.00131 39 3PZ 0.00027 0.00068 -0.00292 0.00540 -0.00603 40 4XX -0.00000 0.00314 0.00151 -0.00046 -0.00096 41 4YY -0.00000 0.00152 -0.00180 0.00106 0.00017 42 4ZZ -0.00003 -0.00180 -0.00009 0.00038 0.00020 43 4XY 0.00003 0.00470 -0.00153 0.00271 -0.00089 44 4XZ 0.00001 0.00200 -0.00037 0.00161 -0.00111 45 4YZ 0.00001 0.00169 -0.00074 0.00151 -0.00098 46 4 H 1S -0.00003 0.03560 -0.03891 -0.08906 0.02153 47 2S 0.00011 0.00356 -0.00251 -0.01453 0.00125 48 5 H 1S -0.00003 0.03571 -0.05220 -0.07917 0.02253 49 2S -0.00013 0.00059 -0.00590 -0.01187 0.00452 50 6 H 1S -0.00002 0.03898 -0.05496 -0.08499 0.02908 51 2S 0.00001 -0.00143 -0.00539 -0.01408 0.00491 52 7 C 1S -0.00243 -0.10710 -0.11355 0.00794 -0.01288 53 2S -0.00019 0.20039 0.21864 -0.01468 0.02614 54 2PX -0.00011 -0.05841 0.04887 0.02243 0.04791 55 2PY -0.00009 0.01293 -0.00783 0.05183 0.12110 56 2PZ 0.00003 0.02398 0.02012 0.00737 -0.08034 57 3S 0.00353 0.15636 0.18825 -0.01998 0.02842 58 3PX 0.00149 -0.01053 0.01150 0.01720 0.00942 59 3PY 0.00172 -0.00554 -0.00093 0.02070 0.03385 60 3PZ -0.00073 0.01149 0.00373 0.00356 -0.02281 61 4XX -0.00025 0.00395 -0.00669 -0.00112 0.00452 62 4YY -0.00024 -0.00363 0.00094 0.00239 0.00210 63 4ZZ -0.00007 -0.00269 0.00074 -0.00120 -0.00768 64 4XY -0.00018 -0.00189 0.00409 -0.00098 0.00922 65 4XZ 0.00000 -0.00294 0.00129 -0.00171 -0.00140 66 4YZ 0.00006 0.00053 -0.00214 0.00137 0.00656 67 8 C 1S 0.99292 -0.04053 -0.08653 -0.02899 -0.14131 68 2S 0.05015 0.07534 0.16356 0.05625 0.27202 69 2PX -0.00021 -0.02844 -0.02573 -0.00772 -0.00180 70 2PY -0.00017 -0.02281 -0.04046 0.00503 0.00876 71 2PZ 0.00009 0.00598 0.00662 0.00443 -0.01432 72 3S -0.01729 0.05271 0.13353 0.03990 0.26384 73 3PX 0.00085 -0.00482 -0.00279 -0.00443 0.00032 74 3PY 0.00084 -0.00277 -0.00391 0.00656 0.00789 75 3PZ -0.00022 -0.00230 0.00134 0.00168 -0.00157 76 4XX -0.00914 0.00226 0.00073 0.00025 -0.00050 77 4YY -0.00915 0.00157 0.00232 -0.00103 -0.00181 78 4ZZ -0.00908 -0.00130 -0.00140 0.00047 0.00100 79 4XY -0.00008 0.00349 0.00318 -0.00091 -0.00298 80 4XZ -0.00000 -0.00048 -0.00049 -0.00033 0.00120 81 4YZ -0.00000 -0.00042 -0.00063 0.00014 0.00104 82 9 H 1S -0.00002 0.01840 0.04318 0.01972 0.10106 83 2S 0.00265 0.00063 0.00402 0.00501 0.02328 84 10 H 1S 0.00001 0.01991 0.04590 0.02231 0.09105 85 2S 0.00279 0.00441 0.00498 0.00804 0.01696 86 11 H 1S -0.00002 0.01650 0.04924 0.01515 0.09338 87 2S 0.00264 0.00104 0.00842 0.00549 0.02170 88 12 C 1S 0.00013 -0.04689 -0.09117 0.02359 0.13602 89 2S -0.00031 0.08863 0.17217 -0.04519 -0.26347 90 2PX -0.00009 -0.01749 -0.00158 0.00776 0.00871 91 2PY -0.00013 0.02663 0.03095 0.00575 0.01905 92 2PZ 0.00004 -0.02518 -0.03444 0.00775 -0.01282 93 3S 0.00130 0.05443 0.15209 -0.04132 -0.26469 94 3PX 0.00039 -0.00100 -0.00284 0.00104 0.00881 95 3PY 0.00065 0.00033 0.00614 -0.00031 0.00525 96 3PZ -0.00018 -0.00034 -0.00558 0.00003 -0.00632 97 4XX -0.00010 0.00024 -0.00091 -0.00088 -0.00208 98 4YY -0.00008 0.00146 0.00125 0.00090 0.00144 99 4ZZ -0.00011 0.00143 0.00179 -0.00008 0.00208 100 4XY 0.00002 -0.00193 -0.00094 -0.00038 -0.00079 101 4XZ 0.00001 0.00165 0.00057 -0.00056 0.00084 102 4YZ -0.00003 -0.00314 -0.00331 0.00001 -0.00432 103 13 H 1S -0.00000 0.02351 0.04596 -0.02024 -0.10064 104 2S 0.00034 0.00187 0.00304 -0.00821 -0.02079 105 14 H 1S -0.00010 0.01990 0.05430 -0.01372 -0.09009 106 2S -0.00035 0.00066 0.00965 -0.00263 -0.02127 107 15 H 1S -0.00010 0.02337 0.04954 -0.01045 -0.09314 108 2S -0.00032 0.00229 0.00538 0.00258 -0.01928 109 16 H 1S -0.00015 0.05011 0.06430 -0.01935 0.00894 110 2S -0.00011 0.00143 0.00694 -0.00439 0.00318 111 17 H 1S -0.00009 0.03761 -0.03633 0.09777 -0.02043 112 2S -0.00051 0.00149 -0.00019 0.01679 -0.00481 113 18 H 1S -0.00014 0.03950 -0.04391 0.09898 -0.01476 114 2S -0.00029 -0.00076 -0.00311 0.01600 -0.00008 115 19 H 1S 0.00001 0.03457 -0.04890 0.08088 -0.01959 116 2S 0.00029 0.00249 -0.00664 0.01284 -0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.66672 -0.57180 -0.52346 -0.49924 -0.49470 1 1 C 1S -0.04870 0.05659 0.00042 -0.01266 -0.01102 2 2S 0.09569 -0.11033 -0.00340 0.02211 0.02203 3 2PX -0.03946 0.03420 0.19391 -0.01217 -0.09567 4 2PY 0.04405 -0.19166 0.06804 0.16944 -0.06847 5 2PZ 0.02844 -0.08936 0.08209 0.02554 0.25649 6 3S 0.10658 -0.16344 0.00499 0.05057 0.03606 7 3PX -0.01271 0.00865 0.10144 0.00100 -0.04347 8 3PY 0.00697 -0.06011 0.02308 0.06780 -0.03803 9 3PZ 0.00472 -0.02619 0.02760 0.00580 0.11557 10 4XX 0.00293 -0.00771 0.00161 0.00179 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-0.02508 0.01053 -0.02765 -0.09685 52 7 C 1S 0.07324 0.07874 0.00747 0.04868 -0.00523 53 2S -0.14993 -0.16381 -0.01382 -0.10454 0.00753 54 2PX 0.17685 -0.06684 -0.11260 -0.16600 0.00456 55 2PY -0.00879 0.10358 0.11929 -0.06250 -0.10269 56 2PZ 0.03396 0.12954 0.16876 -0.08692 0.06598 57 3S -0.15402 -0.19321 -0.02936 -0.13485 0.03230 58 3PX 0.04909 -0.00893 -0.04240 -0.08652 -0.01014 59 3PY 0.00439 0.04881 0.05801 -0.04600 -0.04354 60 3PZ 0.01285 0.05283 0.08073 -0.04319 0.02967 61 4XX -0.00351 0.01172 0.00173 0.00725 0.00003 62 4YY 0.00892 0.00045 -0.00241 0.00108 -0.00410 63 4ZZ 0.00376 -0.00428 -0.00387 -0.00105 0.00246 64 4XY 0.00612 -0.00212 -0.00184 0.00219 0.00664 65 4XZ 0.00457 -0.00415 -0.00445 -0.00051 -0.00457 66 4YZ -0.00803 -0.00738 -0.00313 -0.00088 -0.00078 67 8 C 1S -0.08261 -0.03914 0.00229 -0.02513 -0.01226 68 2S 0.16164 0.07852 -0.00550 0.04584 0.02451 69 2PX 0.05719 0.04524 -0.05600 0.08090 0.09001 70 2PY 0.02372 0.09375 0.07192 0.16761 -0.00288 71 2PZ 0.00862 0.03107 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76 4XX 0.04555 -0.00792 0.03426 0.11356 -0.02957 77 4YY -0.02711 0.01622 -0.02410 0.02462 -0.01748 78 4ZZ -0.02495 -0.00873 -0.04585 -0.08852 -0.03521 79 4XY -0.01620 -0.09699 -0.03095 -0.04727 -0.03361 80 4XZ -0.05646 0.02797 -0.03240 -0.03998 -0.00976 81 4YZ 0.10854 -0.06185 -0.06761 -0.05593 -0.03767 82 9 H 1S -0.36572 0.52061 0.03695 -0.01196 0.28157 83 2S 0.58960 -0.64264 -0.53383 0.21354 -0.89071 84 10 H 1S 0.25900 -0.02704 -0.43059 -0.51234 0.03044 85 2S -0.51020 0.20730 0.95232 1.11631 -0.02235 86 11 H 1S 0.32741 0.36603 0.06217 0.45249 0.18760 87 2S -0.40620 0.10973 -0.50721 -0.82123 -0.36661 88 12 C 1S 0.01690 0.01890 -0.01769 0.00867 0.01271 89 2S 0.19607 -0.02095 -0.14274 0.07633 -0.62752 90 2PX 0.28924 -0.35171 0.23320 0.12158 0.00900 91 2PY -0.15938 0.03891 0.00959 -0.30752 0.08214 92 2PZ -0.19735 -0.08625 -0.04035 -0.33383 -0.08187 93 3S -0.63720 0.44123 0.28379 -0.22919 1.22107 94 3PX -0.46125 0.22882 -0.13693 -0.39242 0.16678 95 3PY 0.26235 -0.09727 -0.01307 0.57007 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103 13 H 1S 0.18122 -0.07987 0.32684 -0.13159 0.09910 104 2S 0.07092 -0.00695 0.31636 -0.30556 0.23591 105 14 H 1S 0.21648 -0.09497 0.28518 -0.14708 0.19216 106 2S 0.19628 -0.29459 0.35840 0.02102 0.09155 107 15 H 1S 0.27404 -0.09827 0.22540 -0.04056 0.14327 108 2S 0.40502 0.05037 0.13766 0.21308 0.22244 109 16 H 1S 0.21861 0.15376 -0.50835 0.12456 -0.40859 110 2S 0.39694 0.32639 -0.20600 0.28157 -0.38080 111 17 H 1S 0.23945 -0.22062 0.04682 -0.11925 0.01898 112 2S 0.36845 -0.11736 0.06672 -0.04569 -0.07780 113 18 H 1S 0.20159 -0.19197 0.10097 -0.10824 0.12005 114 2S 0.25770 -0.15250 0.17478 0.03795 0.01669 115 19 H 1S 0.23276 -0.11287 0.06845 -0.17498 0.06380 116 2S 0.00173 -0.03410 0.03802 -0.11876 0.28850 86 87 88 89 90 V V V V V Eigenvalues -- 1.77270 1.78829 1.83855 1.86260 1.91403 1 1 C 1S -0.05251 -0.00571 -0.04364 0.00287 0.01960 2 2S -0.21656 -0.38433 -0.35153 -0.14034 0.08963 3 2PX 0.00263 -0.10044 0.05354 -0.03491 0.01820 4 2PY -0.20400 0.10580 -0.10041 0.06395 0.06894 5 2PZ 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-0.01438 0.02422 114 2S -0.07174 -0.01279 0.03349 -0.01832 -0.01198 115 19 H 1S -0.01794 0.07200 0.09490 -0.04707 0.14189 116 2S 0.10981 -0.01245 0.00115 0.07263 0.01967 111 112 113 114 115 V V V V V Eigenvalues -- 4.06229 4.16982 4.21004 4.27222 4.40702 1 1 C 1S -0.23304 0.08225 -0.34168 0.13971 0.22639 2 2S 1.45768 -0.44950 1.87446 -0.57714 -1.19320 3 2PX 0.01511 0.03024 -0.00982 0.02418 0.05177 4 2PY -0.06624 0.02423 0.05502 0.01644 -0.12888 5 2PZ -0.03201 0.00191 0.04372 -0.01161 -0.06874 6 3S 0.87481 -0.27253 2.05238 -1.06674 -1.84859 7 3PX 0.03390 0.01752 0.01195 -0.15751 -0.08665 8 3PY 0.14040 -0.10717 -0.05963 0.03572 0.26784 9 3PZ 0.02030 0.01578 -0.12017 0.11316 0.07178 10 4XX -0.93204 0.32946 -1.26031 0.47991 0.83747 11 4YY -0.82485 0.25896 -1.33176 0.44598 0.99215 12 4ZZ -0.87154 0.29613 -1.30644 0.48607 0.88323 13 4XY -0.03120 -0.01670 0.02433 0.01117 -0.05626 14 4XZ -0.02182 -0.01033 0.00310 0.00725 -0.05745 15 4YZ 0.04978 -0.03874 -0.02622 -0.03558 0.14166 16 2 C 1S -0.28428 0.13993 0.00839 0.10683 -0.32216 17 2S 1.61222 -0.61910 -0.10530 -0.71298 1.70372 18 2PX -0.02386 0.13845 0.02617 -0.00688 0.07434 19 2PY 0.03803 0.01536 0.14373 -0.06057 0.01116 20 2PZ 0.00077 0.00317 0.08291 -0.03329 -0.05858 21 3S 0.79717 -0.91425 0.09291 -0.33264 2.12379 22 3PX -0.17396 -0.68519 0.00962 -0.00618 -0.46946 23 3PY -0.19030 -0.03936 -0.39812 0.23619 -0.07145 24 3PZ -0.07405 -0.08479 -0.17451 0.15631 0.18611 25 4XX -1.01529 0.54185 -0.07485 0.54620 -1.25969 26 4YY -1.00695 0.42539 0.13331 0.43361 -1.40233 27 4ZZ -1.04959 0.50018 0.09180 0.43567 -1.24019 28 4XY 0.01533 -0.07697 -0.14919 0.07489 -0.07679 29 4XZ -0.01397 -0.07189 -0.05012 0.06025 -0.03037 30 4YZ 0.05677 -0.01257 0.06130 -0.00590 -0.16349 31 3 C 1S -0.20298 0.23408 0.28261 -0.19447 0.19262 32 2S 1.29963 -1.28658 -1.51807 1.10029 -1.01094 33 2PX 0.04926 -0.00398 0.02956 -0.05990 0.11128 34 2PY 0.03255 -0.00266 0.05051 -0.05777 0.06786 35 2PZ 0.01925 -0.00011 0.02305 -0.02068 0.02406 36 3S 0.45455 -1.36607 -1.71115 1.18413 -1.79125 37 3PX -0.20742 0.03729 -0.05849 0.06211 -0.28961 38 3PY -0.09289 -0.13226 -0.10371 0.04685 -0.16320 39 3PZ -0.08405 -0.02636 -0.03636 -0.02173 -0.11400 40 4XX -0.74159 0.87411 1.05677 -0.78439 0.83484 41 4YY -0.76817 0.84411 1.07813 -0.77920 0.78503 42 4ZZ -0.79299 0.88568 1.05933 -0.74071 0.69795 43 4XY 0.06888 -0.02708 0.03467 -0.07030 0.14198 44 4XZ 0.03568 -0.00941 0.01961 -0.02687 0.04746 45 4YZ 0.01164 -0.02164 0.01368 -0.02961 0.04154 46 4 H 1S 0.08546 -0.05814 -0.05498 0.03877 0.00433 47 2S -0.17022 0.22134 0.25814 -0.22464 0.23116 48 5 H 1S 0.08013 -0.05755 -0.04032 0.03658 0.00097 49 2S -0.20054 0.28534 0.32428 -0.19566 0.17288 50 6 H 1S 0.07512 -0.04873 -0.03553 0.01611 0.00126 51 2S -0.24560 0.28601 0.31498 -0.19579 0.16867 52 7 C 1S -0.17197 -0.19498 0.05495 -0.02728 -0.22128 53 2S 0.80808 0.78537 -0.22971 0.18549 0.85952 54 2PX -0.05500 0.08175 0.02700 0.06673 -0.04880 55 2PY 0.02074 -0.01617 0.05401 0.03514 0.01691 56 2PZ 0.00149 -0.01401 0.00280 -0.04101 -0.04017 57 3S 0.80483 1.42090 -0.44648 0.01424 1.74908 58 3PX 0.11452 -0.26664 0.00323 -0.11493 -0.04554 59 3PY 0.02418 0.21661 -0.09829 -0.16858 -0.20609 60 3PZ 0.27492 0.15140 -0.04645 0.10456 0.39965 61 4XX -0.49275 -0.72050 0.20948 -0.07943 -0.60878 62 4YY -0.57390 -0.58146 0.21596 -0.05473 -0.79460 63 4ZZ -0.58431 -0.64275 0.14472 -0.19473 -0.80641 64 4XY -0.02847 0.06933 0.04727 0.17559 -0.05941 65 4XZ -0.02837 0.04646 -0.02809 -0.00001 -0.06770 66 4YZ -0.07554 -0.08610 0.06885 0.04047 0.07193 67 8 C 1S -0.12654 -0.22683 -0.13400 -0.37252 -0.00814 68 2S 0.87075 1.36168 0.76692 1.98336 -0.04088 69 2PX -0.02387 0.02104 0.00321 0.04800 -0.01460 70 2PY -0.00763 -0.00625 0.03014 0.04103 -0.01535 71 2PZ 0.00830 -0.00189 -0.00982 -0.02551 -0.01367 72 3S 0.19727 0.76891 0.78636 2.17728 -0.09409 73 3PX 0.12022 0.06068 0.01480 -0.05740 0.04986 74 3PY 0.06274 0.14635 -0.10884 -0.03345 0.05013 75 3PZ -0.12679 -0.06579 0.07112 0.09643 -0.02382 76 4XX -0.48682 -0.84626 -0.53212 -1.40714 0.00933 77 4YY -0.47870 -0.84437 -0.52166 -1.40823 0.03421 78 4ZZ -0.52581 -0.91176 -0.49622 -1.38078 -0.02285 79 4XY 0.04349 0.02813 -0.02476 -0.01886 0.07469 80 4XZ 0.01327 -0.00591 0.00242 0.00558 0.01901 81 4YZ 0.00385 0.02299 -0.01010 -0.00295 -0.00260 82 9 H 1S 0.05631 0.08214 0.02154 0.06392 0.01317 83 2S -0.11566 -0.28816 -0.04713 -0.38221 -0.02071 84 10 H 1S 0.06715 0.08372 0.01526 0.05283 0.00088 85 2S -0.03689 -0.23505 -0.12493 -0.47482 -0.01761 86 11 H 1S 0.05298 0.06529 0.02644 0.07339 0.01446 87 2S -0.14135 -0.16072 -0.19291 -0.40339 -0.01996 88 12 C 1S -0.13064 -0.30126 0.20206 0.23342 0.20059 89 2S 0.95265 1.72109 -1.13315 -1.26145 -0.83662 90 2PX -0.01725 0.03602 0.00121 0.00444 -0.02119 91 2PY 0.00603 -0.02219 0.02421 0.04084 0.02690 92 2PZ 0.00740 0.00718 -0.01413 -0.02456 -0.01817 93 3S 0.11937 1.27668 -1.00209 -1.37051 -1.95628 94 3PX 0.16228 -0.14954 -0.04349 -0.10594 0.28435 95 3PY -0.21608 -0.05911 0.00376 -0.10689 -0.29797 96 3PZ 0.06721 0.08021 -0.03223 0.01220 0.18599 97 4XX -0.55342 -1.14483 0.76220 0.88105 0.66172 98 4YY -0.55286 -1.15254 0.77805 0.87522 0.70403 99 4ZZ -0.50589 -1.11827 0.76001 0.89665 0.75535 100 4XY 0.00008 -0.03152 -0.00275 -0.02896 0.02325 101 4XZ -0.00063 0.02577 -0.00055 0.01582 -0.00626 102 4YZ -0.02190 -0.03987 0.00094 -0.01270 -0.05579 103 13 H 1S 0.08048 0.07667 -0.06242 -0.04467 0.01886 104 2S -0.12279 -0.36239 0.21238 0.17949 0.28956 105 14 H 1S 0.05113 0.09328 -0.04117 -0.03737 0.00344 106 2S -0.19124 -0.18650 0.22762 0.31151 0.13885 107 15 H 1S 0.08404 0.08274 -0.04321 -0.04186 0.04254 108 2S -0.06746 -0.31783 0.24505 0.31117 0.25691 109 16 H 1S 0.09131 0.05770 -0.02887 0.02286 0.00821 110 2S -0.11126 -0.17667 0.03427 0.00285 -0.18056 111 17 H 1S 0.08807 -0.02108 0.07173 -0.00227 0.01566 112 2S -0.25149 0.11426 -0.34438 0.21795 0.25621 113 18 H 1S 0.06376 -0.01929 0.06259 -0.00097 0.00519 114 2S -0.25243 0.14610 -0.40961 0.24976 0.19712 115 19 H 1S 0.08966 -0.03861 0.05792 -0.01981 -0.02986 116 2S -0.20726 0.05588 -0.36141 0.08406 0.25413 116 V Eigenvalues -- 4.52732 1 1 C 1S -0.08914 2 2S 0.55108 3 2PX -0.00834 4 2PY 0.06472 5 2PZ 0.03003 6 3S 0.74897 7 3PX 0.14295 8 3PY -0.05637 9 3PZ -0.00560 10 4XX -0.36085 11 4YY -0.45842 12 4ZZ -0.34985 13 4XY 0.00443 14 4XZ 0.00588 15 4YZ -0.11118 16 2 C 1S 0.19162 17 2S -1.17722 18 2PX 0.08511 19 2PY -0.01804 20 2PZ -0.00855 21 3S -1.83931 22 3PX -0.58533 23 3PY 0.01027 24 3PZ 0.04159 25 4XX 1.01533 26 4YY 0.85784 27 4ZZ 0.75339 28 4XY -0.07958 29 4XZ -0.06920 30 4YZ 0.07699 31 3 C 1S -0.04348 32 2S 0.38804 33 2PX -0.04705 34 2PY -0.03541 35 2PZ -0.02206 36 3S 0.20806 37 3PX 0.05203 38 3PY -0.05320 39 3PZ -0.02057 40 4XX -0.26993 41 4YY -0.25526 42 4ZZ -0.17232 43 4XY -0.06998 44 4XZ -0.03220 45 4YZ -0.06760 46 4 H 1S 0.02508 47 2S -0.08019 48 5 H 1S 0.00238 49 2S -0.01036 50 6 H 1S -0.00945 51 2S 0.02069 52 7 C 1S -0.41542 53 2S 2.10491 54 2PX 0.04864 55 2PY -0.06080 56 2PZ -0.06439 57 3S 3.62272 58 3PX -0.12946 59 3PY 0.21065 60 3PZ 0.14855 61 4XX -1.76013 62 4YY -1.60869 63 4ZZ -1.54667 64 4XY -0.03134 65 4XZ 0.04456 66 4YZ 0.05348 67 8 C 1S 0.16843 68 2S -0.93504 69 2PX -0.04894 70 2PY -0.05222 71 2PZ -0.00076 72 3S -1.70342 73 3PX 0.23946 74 3PY 0.19164 75 3PZ -0.03135 76 4XX 0.72027 77 4YY 0.75899 78 4ZZ 0.58009 79 4XY 0.14060 80 4XZ -0.00996 81 4YZ -0.01559 82 9 H 1S 0.01085 83 2S 0.21925 84 10 H 1S 0.02154 85 2S 0.19426 86 11 H 1S 0.00479 87 2S 0.18073 88 12 C 1S 0.10605 89 2S -0.71830 90 2PX 0.00758 91 2PY -0.00138 92 2PZ -0.01800 93 3S -1.08623 94 3PX -0.06958 95 3PY -0.08973 96 3PZ 0.16655 97 4XX 0.42901 98 4YY 0.46734 99 4ZZ 0.49198 100 4XY -0.04682 101 4XZ 0.05742 102 4YZ -0.12089 103 13 H 1S -0.00951 104 2S 0.13097 105 14 H 1S 0.01052 106 2S 0.19826 107 15 H 1S -0.00173 108 2S 0.11541 109 16 H 1S -0.00120 110 2S -0.46005 111 17 H 1S 0.01438 112 2S -0.19399 113 18 H 1S -0.02475 114 2S -0.03327 115 19 H 1S 0.02199 116 2S -0.08260 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05110 2 2S -0.05245 0.29932 3 2PX 0.00342 -0.00776 0.43185 4 2PY -0.00660 0.00751 0.01127 0.38754 5 2PZ -0.00544 0.00961 0.00224 -0.01065 0.40389 6 3S -0.19065 0.29452 -0.00613 0.02326 0.01973 7 3PX -0.00067 -0.00380 0.21397 0.01499 0.00790 8 3PY -0.00108 0.00448 0.00937 0.16793 -0.01833 9 3PZ 0.00037 0.00445 0.00474 -0.02202 0.19020 10 4XX -0.01965 0.00182 -0.01328 0.00201 0.01792 11 4YY -0.01673 -0.00413 0.00469 -0.00452 -0.01138 12 4ZZ -0.01863 -0.00048 0.00779 0.00828 -0.00428 13 4XY -0.00072 0.00135 0.00155 0.00822 0.00104 14 4XZ -0.00023 0.00036 0.01752 0.00170 0.01224 15 4YZ 0.00120 -0.00212 0.00143 -0.01887 0.00558 16 2 C 1S 0.01281 -0.02442 -0.01522 0.06464 0.03474 17 2S -0.02416 0.04205 0.03018 -0.14194 -0.07164 18 2PX 0.01364 -0.02828 0.00180 0.05708 0.04567 19 2PY -0.05663 0.11186 0.04902 -0.21733 -0.18019 20 2PZ -0.03503 0.07012 0.04465 -0.19505 0.00489 21 3S 0.00674 0.00093 0.04427 -0.11791 -0.08093 22 3PX -0.00094 -0.00116 0.01104 0.01411 0.00941 23 3PY -0.00171 0.01628 0.00722 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4XZ -0.00019 0.00041 0.00075 -0.00309 0.00245 45 4YZ -0.00108 0.00223 -0.00148 -0.00541 -0.00226 46 4 H 1S -0.00844 0.01807 -0.00696 -0.02939 -0.01861 47 2S -0.01019 0.02185 -0.01750 -0.04865 -0.02648 48 5 H 1S 0.00511 -0.01161 0.00798 0.02547 -0.00859 49 2S 0.00198 -0.00532 -0.00421 0.01996 -0.00133 50 6 H 1S 0.00252 -0.00482 0.00818 -0.00248 0.02381 51 2S 0.00076 -0.00125 0.00225 -0.00117 0.01432 52 7 C 1S -0.00342 0.00631 0.00991 -0.00804 -0.00581 53 2S 0.00668 -0.01492 -0.02289 0.02346 0.01015 54 2PX -0.00945 0.02201 0.02574 -0.03187 -0.02551 55 2PY 0.00966 -0.02196 -0.01934 0.02038 0.02919 56 2PZ 0.00598 -0.01242 -0.01584 0.03066 -0.01047 57 3S 0.00997 -0.01708 -0.05981 0.01541 0.03699 58 3PX -0.00680 0.01132 0.03668 -0.02723 -0.02268 59 3PY 0.00465 -0.01261 -0.01333 -0.00286 0.02692 60 3PZ 0.00223 -0.00328 -0.00185 0.00535 -0.00120 61 4XX 0.00068 -0.00148 -0.00076 0.00333 0.00145 62 4YY -0.00078 0.00123 0.00146 -0.00242 -0.00296 63 4ZZ -0.00090 0.00164 0.00141 -0.00277 -0.00158 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H 1S -0.00000 0.00000 0.00000 -0.00000 0.00030 108 2S -0.00003 -0.00000 -0.00002 0.00032 0.00297 109 16 H 1S 0.00003 -0.00000 -0.00019 0.00000 0.00034 110 2S 0.00016 -0.00027 -0.00079 0.00032 0.00335 111 17 H 1S 0.00000 -0.00000 -0.00001 -0.00001 0.00034 112 2S 0.00000 -0.00002 -0.00020 0.00030 0.00229 113 18 H 1S -0.00000 -0.00000 0.00015 -0.00000 -0.00010 114 2S -0.00000 0.00028 0.00177 -0.00010 -0.00073 115 19 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 116 2S 0.00000 0.00000 -0.00003 0.00001 0.00004 86 87 88 89 90 86 11 H 1S 0.21008 87 2S 0.09536 0.11035 88 12 C 1S 0.00000 0.00000 2.05146 89 2S -0.00000 -0.00012 -0.01190 0.30189 90 2PX -0.00000 0.00020 0.00000 0.00000 0.41207 91 2PY -0.00000 -0.00029 0.00000 0.00000 -0.00000 92 2PZ -0.00001 -0.00019 0.00000 0.00000 0.00000 93 3S -0.00033 -0.00142 -0.03449 0.24051 0.00000 94 3PX -0.00022 0.00029 0.00000 0.00000 0.11901 95 3PY -0.00010 -0.00070 0.00000 0.00000 -0.00000 96 3PZ -0.00036 -0.00109 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00005 -0.00149 0.00071 0.00000 98 4YY -0.00000 -0.00001 -0.00140 -0.00123 0.00000 99 4ZZ -0.00000 -0.00002 -0.00136 -0.00203 0.00000 100 4XY 0.00000 -0.00001 0.00000 -0.00000 0.00000 101 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 102 4YZ -0.00000 -0.00001 0.00000 -0.00000 0.00000 103 13 H 1S 0.00000 -0.00000 -0.00179 0.02869 0.04014 104 2S 0.00000 -0.00001 -0.00054 0.01012 0.02155 105 14 H 1S -0.00000 0.00036 -0.00179 0.02980 0.08145 106 2S 0.00040 0.00299 -0.00082 0.01372 0.04257 107 15 H 1S 0.00000 -0.00001 -0.00179 0.02859 0.00006 108 2S -0.00000 -0.00013 -0.00053 0.00998 0.00004 109 16 H 1S -0.00001 -0.00052 0.00000 -0.00010 0.00001 110 2S -0.00060 -0.00225 0.00009 -0.00142 0.00004 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 2S -0.00000 -0.00007 0.00000 -0.00001 -0.00002 113 18 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 114 2S -0.00000 0.00001 -0.00000 0.00001 0.00001 115 19 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 116 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00001 91 92 93 94 95 91 2PY 0.39159 92 2PZ -0.00000 0.38411 93 3S 0.00000 0.00000 0.31248 94 3PX -0.00000 0.00000 0.00000 0.10735 95 3PY 0.10443 -0.00000 0.00000 0.00000 0.08764 96 3PZ -0.00000 0.09854 0.00000 0.00000 -0.00000 97 4XX 0.00000 0.00000 0.00101 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00039 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00114 0.00000 0.00000 100 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 103 13 H 1S 0.05886 0.00018 0.04004 0.02840 0.03731 104 2S 0.03253 0.00013 0.01360 0.02318 0.03264 105 14 H 1S 0.01066 0.00545 0.03845 0.05718 0.00740 106 2S 0.00576 0.00278 0.01588 0.04748 0.00638 107 15 H 1S 0.02303 0.07554 0.04196 -0.00002 0.01701 108 2S 0.01255 0.04185 0.01583 0.00003 0.01421 109 16 H 1S 0.00002 -0.00034 -0.00235 -0.00011 -0.00005 110 2S 0.00025 -0.00568 -0.00610 -0.00017 0.00035 111 17 H 1S -0.00000 0.00000 -0.00009 -0.00003 -0.00014 112 2S -0.00001 0.00003 -0.00039 -0.00003 -0.00009 113 18 H 1S 0.00000 0.00000 0.00001 0.00001 0.00002 114 2S 0.00002 0.00000 0.00016 0.00011 0.00036 115 19 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 116 2S -0.00001 0.00000 -0.00003 -0.00013 -0.00011 96 97 98 99 100 96 3PZ 0.07957 97 4XX 0.00000 0.00128 98 4YY 0.00000 0.00002 0.00062 99 4ZZ 0.00000 -0.00024 -0.00005 0.00138 100 4XY 0.00000 0.00000 -0.00000 0.00000 0.00129 101 4XZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 103 13 H 1S 0.00004 0.00066 0.00194 -0.00098 0.00389 104 2S 0.00008 0.00062 0.00205 -0.00219 0.00072 105 14 H 1S 0.00371 0.00484 -0.00073 -0.00083 0.00147 106 2S 0.00289 0.00376 -0.00116 -0.00169 0.00028 107 15 H 1S 0.04826 -0.00092 -0.00046 0.00402 0.00000 108 2S 0.04180 -0.00228 -0.00085 0.00383 0.00000 109 16 H 1S -0.00280 -0.00001 -0.00001 0.00013 -0.00000 110 2S -0.00964 -0.00021 -0.00023 0.00091 -0.00001 111 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 112 2S 0.00012 -0.00000 0.00000 0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 114 2S 0.00001 -0.00000 -0.00000 0.00000 -0.00000 115 19 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 116 2S 0.00001 0.00000 0.00000 -0.00000 0.00000 101 102 103 104 105 101 4XZ 0.00032 102 4YZ 0.00000 0.00110 103 13 H 1S 0.00002 0.00002 0.21017 104 2S 0.00000 0.00001 0.09257 0.10669 105 14 H 1S 0.00067 0.00009 -0.00038 -0.00525 0.20854 106 2S 0.00010 0.00001 -0.00477 -0.01154 0.08886 107 15 H 1S 0.00001 0.00292 -0.00043 -0.00570 -0.00040 108 2S 0.00000 0.00052 -0.00584 -0.01362 -0.00558 109 16 H 1S 0.00001 -0.00000 -0.00001 -0.00041 -0.00002 110 2S 0.00001 -0.00006 -0.00046 -0.00179 -0.00090 111 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 106 107 108 109 110 106 2S 0.09688 107 15 H 1S -0.00506 0.20970 108 2S -0.01278 0.09337 0.11003 109 16 H 1S -0.00088 0.00000 0.00036 0.21202 110 2S -0.00369 0.00033 0.00349 0.09331 0.11241 111 17 H 1S 0.00000 -0.00000 0.00017 0.00000 0.00001 112 2S -0.00000 0.00018 0.00140 0.00001 0.00015 113 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00002 114 2S -0.00001 0.00000 -0.00003 -0.00001 -0.00031 115 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 2S 0.00001 -0.00000 -0.00007 -0.00000 -0.00009 111 112 113 114 115 111 17 H 1S 0.20499 112 2S 0.08059 0.08288 113 18 H 1S -0.00016 -0.00375 0.20192 114 2S -0.00380 -0.00806 0.07959 0.08237 115 19 H 1S -0.00041 -0.00490 -0.00033 -0.00451 0.20849 116 2S -0.00475 -0.01056 -0.00437 -0.00964 0.08358 116 116 2S 0.08742 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67923 3 2PX 0.75813 4 2PY 0.69713 5 2PZ 0.71948 6 3S 0.66810 7 3PX 0.38590 8 3PY 0.26767 9 3PZ 0.34413 10 4XX 0.00867 11 4YY -0.00276 12 4ZZ 0.00102 13 4XY 0.00331 14 4XZ 0.00862 15 4YZ 0.00855 16 2 C 1S 1.99257 17 2S 0.77708 18 2PX 0.80693 19 2PY 0.66571 20 2PZ 0.40225 21 3S 0.52859 22 3PX 0.15582 23 3PY 0.15555 24 3PZ 0.17596 25 4XX 0.00021 26 4YY -0.00548 27 4ZZ -0.01863 28 4XY 0.01315 29 4XZ 0.00897 30 4YZ 0.00641 31 3 C 1S 1.99186 32 2S 0.68111 33 2PX 0.71526 34 2PY 0.72819 35 2PZ 0.72864 36 3S 0.66452 37 3PX 0.29659 38 3PY 0.32996 39 3PZ 0.37303 40 4XX -0.00124 41 4YY 0.00368 42 4ZZ 0.00221 43 4XY 0.00808 44 4XZ 0.00735 45 4YZ 0.00771 46 4 H 1S 0.51882 47 2S 0.25509 48 5 H 1S 0.50772 49 2S 0.24460 50 6 H 1S 0.49625 51 2S 0.23789 52 7 C 1S 1.99240 53 2S 0.68620 54 2PX 0.68963 55 2PY 0.71242 56 2PZ 0.70274 57 3S 0.59369 58 3PX 0.20740 59 3PY 0.27449 60 3PZ 0.30969 61 4XX -0.00084 62 4YY -0.00308 63 4ZZ 0.00295 64 4XY 0.00880 65 4XZ 0.00457 66 4YZ 0.01154 67 8 C 1S 1.99189 68 2S 0.67580 69 2PX 0.70196 70 2PY 0.70251 71 2PZ 0.73122 72 3S 0.64737 73 3PX 0.32536 74 3PY 0.30218 75 3PZ 0.36113 76 4XX 0.00216 77 4YY -0.00200 78 4ZZ 0.00517 79 4XY 0.00846 80 4XZ 0.00285 81 4YZ 0.01089 82 9 H 1S 0.52229 83 2S 0.29061 84 10 H 1S 0.52390 85 2S 0.29590 86 11 H 1S 0.52198 87 2S 0.28916 88 12 C 1S 1.99195 89 2S 0.67968 90 2PX 0.72636 91 2PY 0.69464 92 2PZ 0.68419 93 3S 0.67349 94 3PX 0.37849 95 3PY 0.31908 96 3PZ 0.29821 97 4XX 0.00632 98 4YY -0.00031 99 4ZZ 0.00162 100 4XY 0.00925 101 4XZ 0.00237 102 4YZ 0.00843 103 13 H 1S 0.52238 104 2S 0.27596 105 14 H 1S 0.51736 106 2S 0.26716 107 15 H 1S 0.52194 108 2S 0.27881 109 16 H 1S 0.52048 110 2S 0.25672 111 17 H 1S 0.50775 112 2S 0.24561 113 18 H 1S 0.49759 114 2S 0.23816 115 19 H 1S 0.51802 116 2S 0.25344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195883 0.386712 -0.062908 0.004421 -0.004091 -0.001849 2 C 0.386712 4.746584 0.394711 -0.031830 -0.021524 -0.016599 3 C -0.062908 0.394711 5.181804 0.373072 0.357701 0.344436 4 H 0.004421 -0.031830 0.373072 0.465561 -0.020946 -0.017857 5 H -0.004091 -0.021524 0.357701 -0.020946 0.452698 -0.016123 6 H -0.001849 -0.016599 0.344436 -0.017857 -0.016123 0.441754 7 C -0.054672 0.406701 -0.047564 -0.003614 0.002730 0.000366 8 C -0.008340 -0.046361 0.004699 0.000167 -0.000095 -0.000217 9 H -0.000207 -0.004299 0.000013 0.000001 -0.000007 0.000038 10 H 0.003621 -0.008451 -0.000055 0.000001 0.000007 -0.000005 11 H 0.000139 0.004935 -0.000127 -0.000009 0.000002 0.000003 12 C -0.003527 -0.023716 -0.004742 -0.000208 -0.001017 0.000611 13 H 0.000084 -0.004721 0.002989 0.001370 -0.000239 0.000021 14 H -0.000040 0.003988 -0.000040 -0.000057 0.000024 -0.000009 15 H 0.001738 -0.008029 -0.000121 0.000019 0.000119 -0.000018 16 H 0.004889 -0.045050 -0.006594 0.004006 0.000313 -0.000349 17 H 0.360612 -0.024397 0.003127 -0.000148 -0.000222 0.000134 18 H 0.343329 -0.015276 0.001033 -0.000105 0.000305 -0.000886 19 H 0.373256 -0.028281 -0.004495 0.000064 0.002684 0.000682 7 8 9 10 11 12 1 C -0.054672 -0.008340 -0.000207 0.003621 0.000139 -0.003527 2 C 0.406701 -0.046361 -0.004299 -0.008451 0.004935 -0.023716 3 C -0.047564 0.004699 0.000013 -0.000055 -0.000127 -0.004742 4 H -0.003614 0.000167 0.000001 0.000001 -0.000009 -0.000208 5 H 0.002730 -0.000095 -0.000007 0.000007 0.000002 -0.001017 6 H 0.000366 -0.000217 0.000038 -0.000005 0.000003 0.000611 7 C 5.007194 0.366218 -0.030055 -0.028394 -0.025282 0.308073 8 C 0.366218 5.110317 0.376212 0.373963 0.374346 -0.043758 9 H -0.030055 0.376212 0.518069 -0.026855 -0.024387 0.003772 10 H -0.028394 0.373963 -0.026855 0.525925 -0.025434 -0.003711 11 H -0.025282 0.374346 -0.024387 -0.025434 0.511144 -0.004344 12 C 0.308073 -0.043758 0.003772 -0.003711 -0.004344 5.151171 13 H -0.028641 0.003924 -0.000134 0.000011 -0.000007 0.371891 14 H -0.026713 -0.003634 0.000057 -0.000463 0.003757 0.375769 15 H -0.030680 -0.003766 -0.000019 0.003592 -0.000148 0.375187 16 H 0.380349 -0.039058 -0.001261 0.004009 -0.003380 -0.027470 17 H -0.002796 0.000454 -0.000227 0.002929 -0.000071 -0.000636 18 H -0.004760 0.001654 0.002206 -0.000928 0.000010 0.000714 19 H 0.004163 0.000224 -0.000028 0.000042 -0.000003 -0.000283 13 14 15 16 17 18 1 C 0.000084 -0.000040 0.001738 0.004889 0.360612 0.343329 2 C -0.004721 0.003988 -0.008029 -0.045050 -0.024397 -0.015276 3 C 0.002989 -0.000040 -0.000121 -0.006594 0.003127 0.001033 4 H 0.001370 -0.000057 0.000019 0.004006 -0.000148 -0.000105 5 H -0.000239 0.000024 0.000119 0.000313 -0.000222 0.000305 6 H 0.000021 -0.000009 -0.000018 -0.000349 0.000134 -0.000886 7 C -0.028641 -0.026713 -0.030680 0.380349 -0.002796 -0.004760 8 C 0.003924 -0.003634 -0.003766 -0.039058 0.000454 0.001654 9 H -0.000134 0.000057 -0.000019 -0.001261 -0.000227 0.002206 10 H 0.000011 -0.000463 0.003592 0.004009 0.002929 -0.000928 11 H -0.000007 0.003757 -0.000148 -0.003380 -0.000071 0.000010 12 C 0.371891 0.375769 0.375187 -0.027470 -0.000636 0.000714 13 H 0.501997 -0.021940 -0.025590 -0.002672 0.000007 -0.000012 14 H -0.021940 0.483135 -0.023821 -0.005484 0.000002 -0.000013 15 H -0.025590 -0.023821 0.506464 0.004177 0.001752 -0.000031 16 H -0.002672 -0.005484 0.004177 0.511049 0.000169 -0.000345 17 H 0.000007 0.000002 0.001752 0.000169 0.449052 -0.015765 18 H -0.000012 -0.000013 -0.000031 -0.000345 -0.015765 0.443475 19 H 0.000004 0.000005 -0.000073 -0.000097 -0.020624 -0.018856 19 1 C 0.373256 2 C -0.028281 3 C -0.004495 4 H 0.000064 5 H 0.002684 6 H 0.000682 7 C 0.004163 8 C 0.000224 9 H -0.000028 10 H 0.000042 11 H -0.000003 12 C -0.000283 13 H 0.000004 14 H 0.000005 15 H -0.000073 16 H -0.000097 17 H -0.020624 18 H -0.018856 19 H 0.463072 Mulliken charges: 1 1 C -0.539049 2 C 0.334903 3 C -0.536938 4 H 0.226092 5 H 0.247681 6 H 0.265869 7 C -0.192622 8 C -0.466950 9 H 0.187109 10 H 0.180196 11 H 0.188857 12 C -0.473775 13 H 0.201660 14 H 0.215478 15 H 0.199246 16 H 0.222799 17 H 0.246648 18 H 0.264253 19 H 0.228544 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.200395 2 C 0.334903 3 C 0.202704 7 C 0.030177 8 C 0.089213 12 C 0.142609 Electronic spatial extent (au): = 682.5755 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4876 Y= 0.3154 Z= -0.2429 Tot= 2.5193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6361 YY= -30.7362 ZZ= -33.9748 XY= -1.0375 XZ= 0.7182 YZ= 0.9841 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8129 YY= -0.2872 ZZ= -3.5258 XY= -1.0375 XZ= 0.7182 YZ= 0.9841 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8257 YYY= 2.4784 ZZZ= 0.0830 XYY= -3.3952 XXY= -2.7399 XXZ= -2.2514 XZZ= -2.6011 YZZ= 1.2649 YYZ= 0.2850 XYZ= -1.4925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.7507 YYYY= -264.2917 ZZZZ= -135.9882 XXXY= -3.3064 XXXZ= -1.0634 YYYX= -4.8692 YYYZ= 1.4800 ZZZX= 4.0677 ZZZY= 4.1978 XXYY= -114.6491 XXZZ= -91.2715 YYZZ= -65.3395 XXYZ= 1.7084 YYXZ= 0.6261 ZZXY= -0.1471 N-N= 2.534777244932D+02 E-N=-1.041736385657D+03 KE= 2.337822038016D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.338592 15.888300 2 O -10.247455 15.886711 3 O -10.232395 15.879672 4 O -10.231923 15.879492 5 O -10.221583 15.882958 6 O -10.201403 15.881967 7 O -0.902576 1.418698 8 O -0.805687 1.397779 9 O -0.759735 1.371407 10 O -0.714522 1.362217 11 O -0.666723 1.394285 12 O -0.571799 1.312052 13 O -0.523457 1.027229 14 O -0.499243 1.098598 15 O -0.494703 0.972015 16 O -0.456295 1.055493 17 O -0.442929 1.073402 18 O -0.435008 1.041787 19 O -0.425639 1.098130 20 O -0.418367 1.183710 21 O -0.409806 1.064972 22 O -0.384950 1.262487 23 O -0.373995 1.222071 24 O -0.372084 1.235669 25 V -0.144222 1.426748 26 V 0.055309 0.902607 27 V 0.094659 0.910042 28 V 0.101443 0.930653 29 V 0.109286 1.023072 30 V 0.122025 0.947669 31 V 0.127885 1.010083 32 V 0.131666 1.235647 33 V 0.139777 1.126370 34 V 0.151690 1.017045 35 V 0.167393 1.093441 36 V 0.171873 1.454543 37 V 0.174343 1.243350 38 V 0.187836 1.209236 39 V 0.191401 1.263824 40 V 0.211068 1.458449 41 V 0.226964 1.309907 42 V 0.276556 1.373832 43 V 0.295545 1.557817 44 V 0.453147 1.736222 45 V 0.462599 1.657733 46 V 0.466236 1.874969 47 V 0.487995 1.829809 48 V 0.507799 2.012530 49 V 0.515435 1.809319 50 V 0.572987 2.384418 51 V 0.593605 1.945742 52 V 0.615224 2.301497 53 V 0.635126 2.146252 54 V 0.660591 2.373611 55 V 0.684060 2.242077 56 V 0.699222 2.101371 57 V 0.713484 2.348808 58 V 0.730735 2.330011 59 V 0.757999 2.341598 60 V 0.807363 2.369966 61 V 0.824586 2.447747 62 V 0.828217 2.469002 63 V 0.836748 2.308380 64 V 0.856301 2.426425 65 V 0.863519 2.555638 66 V 0.883214 2.330658 67 V 0.888114 2.425155 68 V 0.899709 2.413477 69 V 0.901223 2.482736 70 V 0.923790 2.543022 71 V 0.930999 2.512060 72 V 0.948157 2.615521 73 V 0.974617 2.653383 74 V 1.002333 2.605070 75 V 1.053564 2.350483 76 V 1.168384 2.160978 77 V 1.231038 2.406201 78 V 1.315136 2.535482 79 V 1.333098 2.549915 80 V 1.368061 2.472425 81 V 1.524119 2.638620 82 V 1.554554 2.764982 83 V 1.618825 2.754441 84 V 1.679323 2.981381 85 V 1.705510 2.946988 86 V 1.772697 3.246938 87 V 1.788287 3.166699 88 V 1.838545 3.210014 89 V 1.862599 3.197001 90 V 1.914030 3.187544 91 V 1.943825 3.261230 92 V 1.983074 3.347227 93 V 2.023880 3.381708 94 V 2.046497 3.397165 95 V 2.103907 3.419325 96 V 2.123120 3.579516 97 V 2.140775 3.524321 98 V 2.222120 3.633943 99 V 2.228418 3.647577 100 V 2.237620 3.655346 101 V 2.259893 3.668142 102 V 2.300269 3.695306 103 V 2.342479 3.785534 104 V 2.368924 3.819358 105 V 2.444540 4.028133 106 V 2.455229 3.959728 107 V 2.546738 4.154479 108 V 2.643311 4.313863 109 V 2.766465 4.513471 110 V 2.803724 4.541165 111 V 4.062291 10.205425 112 V 4.169815 10.276602 113 V 4.210042 10.268640 114 V 4.272217 10.304788 115 V 4.407018 10.451857 116 V 4.527318 10.394744 Total kinetic energy from orbitals= 2.337822038016D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513682/Gau-7731.EIn" output file "/scratch/webmo-13362/513682/Gau-7731.EOu" message file "/scratch/webmo-13362/513682/Gau-7731.EMs" fchk file "/scratch/webmo-13362/513682/Gau-7731.EFC" mat. el file "/scratch/webmo-13362/513682/Gau-7731.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513682/Gau-7731.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 50 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 50 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 50 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 118 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 118 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 150 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 19 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 36 to matrix element file. Write BOND TYPES from file 0 offset 0 length 36 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 19 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 19 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 76 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 19 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 19 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 19 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 19 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 19 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 19 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 19 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 57 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 57 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6786 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6786 length 6786 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6786 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 13456 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 20358 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 116 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 13456 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6786 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6786 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6786 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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 in H2O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.23236 2 C 1 s Val( 2s) 1.11918 -0.24277 3 C 1 s Ryd( 3s) 0.00047 1.25697 4 C 1 s Ryd( 4s) 0.00003 4.21831 5 C 1 px Val( 2p) 1.29433 -0.14247 6 C 1 px Ryd( 3p) 0.00393 0.71801 7 C 1 py Val( 2p) 1.12416 -0.12602 8 C 1 py Ryd( 3p) 0.00145 0.51821 9 C 1 pz Val( 2p) 1.22221 -0.14172 10 C 1 pz Ryd( 3p) 0.00073 0.59448 11 C 1 dxy Ryd( 3d) 0.00027 1.88465 12 C 1 dxz Ryd( 3d) 0.00130 2.06268 13 C 1 dyz Ryd( 3d) 0.00110 2.13659 14 C 1 dx2y2 Ryd( 3d) 0.00119 2.14620 15 C 1 dz2 Ryd( 3d) 0.00047 1.82609 16 C 2 s Cor( 1s) 2.00000 -10.33856 17 C 2 s Val( 2s) 0.96517 -0.21530 18 C 2 s Ryd( 3s) 0.00111 1.18834 19 C 2 s Ryd( 4s) 0.00002 4.14006 20 C 2 px Val( 2p) 1.04847 -0.09532 21 C 2 px Ryd( 3p) 0.00217 0.81421 22 C 2 py Val( 2p) 0.89035 -0.11434 23 C 2 py Ryd( 3p) 0.00269 0.82920 24 C 2 pz Val( 2p) 0.59135 -0.15214 25 C 2 pz Ryd( 3p) 0.00138 0.69489 26 C 2 dxy Ryd( 3d) 0.00102 2.18356 27 C 2 dxz Ryd( 3d) 0.00083 1.94636 28 C 2 dyz Ryd( 3d) 0.00073 2.06110 29 C 2 dx2y2 Ryd( 3d) 0.00099 2.18082 30 C 2 dz2 Ryd( 3d) 0.00057 1.95609 31 C 3 s Cor( 1s) 1.99999 -10.23189 32 C 3 s Val( 2s) 1.12096 -0.24336 33 C 3 s Ryd( 3s) 0.00041 1.25737 34 C 3 s Ryd( 4s) 0.00003 4.19610 35 C 3 px Val( 2p) 1.16571 -0.12734 36 C 3 px Ryd( 3p) 0.00243 0.55889 37 C 3 py Val( 2p) 1.21748 -0.13322 38 C 3 py Ryd( 3p) 0.00251 0.60561 39 C 3 pz Val( 2p) 1.25061 -0.14666 40 C 3 pz Ryd( 3p) 0.00116 0.61772 41 C 3 dxy Ryd( 3d) 0.00104 2.08780 42 C 3 dxz Ryd( 3d) 0.00100 2.09917 43 C 3 dyz Ryd( 3d) 0.00122 2.00849 44 C 3 dx2y2 Ryd( 3d) 0.00056 1.97842 45 C 3 dz2 Ryd( 3d) 0.00051 1.88277 46 H 4 s Val( 1s) 0.71703 0.08899 47 H 4 s Ryd( 2s) 0.00052 0.65831 48 H 5 s Val( 1s) 0.69076 0.08178 49 H 5 s Ryd( 2s) 0.00054 0.64620 50 H 6 s Val( 1s) 0.66455 0.06674 51 H 6 s Ryd( 2s) 0.00039 0.64737 52 C 7 s Cor( 1s) 1.99999 -10.24741 53 C 7 s Val( 2s) 0.99448 -0.19499 54 C 7 s Ryd( 3s) 0.00083 1.49236 55 C 7 s Ryd( 4s) 0.00005 4.34372 56 C 7 px Val( 2p) 1.04185 -0.10167 57 C 7 px Ryd( 3p) 0.00202 0.66566 58 C 7 py Val( 2p) 1.11841 -0.11718 59 C 7 py Ryd( 3p) 0.00336 0.78472 60 C 7 pz Val( 2p) 1.16626 -0.13105 61 C 7 pz Ryd( 3p) 0.00279 0.79051 62 C 7 dxy Ryd( 3d) 0.00067 2.18103 63 C 7 dxz Ryd( 3d) 0.00044 1.93269 64 C 7 dyz Ryd( 3d) 0.00132 2.15009 65 C 7 dx2y2 Ryd( 3d) 0.00090 2.09875 66 C 7 dz2 Ryd( 3d) 0.00094 2.06268 67 C 8 s Cor( 1s) 1.99999 -10.20137 68 C 8 s Val( 2s) 1.10661 -0.20628 69 C 8 s Ryd( 3s) 0.00040 1.28817 70 C 8 s Ryd( 4s) 0.00003 4.21833 71 C 8 px Val( 2p) 1.16624 -0.09441 72 C 8 px Ryd( 3p) 0.00210 0.65577 73 C 8 py Val( 2p) 1.14882 -0.08803 74 C 8 py Ryd( 3p) 0.00172 0.61302 75 C 8 pz Val( 2p) 1.26017 -0.10559 76 C 8 pz Ryd( 3p) 0.00227 0.67470 77 C 8 dxy Ryd( 3d) 0.00100 2.17172 78 C 8 dxz Ryd( 3d) 0.00035 1.87535 79 C 8 dyz Ryd( 3d) 0.00136 2.14503 80 C 8 dx2y2 Ryd( 3d) 0.00046 1.92175 81 C 8 dz2 Ryd( 3d) 0.00093 2.05111 82 H 9 s Val( 1s) 0.74159 0.09784 83 H 9 s Ryd( 2s) 0.00057 0.65857 84 H 10 s Val( 1s) 0.75071 0.09103 85 H 10 s Ryd( 2s) 0.00071 0.69397 86 H 11 s Val( 1s) 0.73503 0.10080 87 H 11 s Ryd( 2s) 0.00059 0.65773 88 C 12 s Cor( 1s) 1.99999 -10.22155 89 C 12 s Val( 2s) 1.13027 -0.23452 90 C 12 s Ryd( 3s) 0.00047 1.35421 91 C 12 s Ryd( 4s) 0.00001 4.12328 92 C 12 px Val( 2p) 1.24613 -0.12229 93 C 12 px Ryd( 3p) 0.00179 0.69084 94 C 12 py Val( 2p) 1.14993 -0.10895 95 C 12 py Ryd( 3p) 0.00188 0.64931 96 C 12 pz Val( 2p) 1.11786 -0.10142 97 C 12 pz Ryd( 3p) 0.00106 0.58635 98 C 12 dxy Ryd( 3d) 0.00128 2.08091 99 C 12 dxz Ryd( 3d) 0.00033 1.84018 100 C 12 dyz Ryd( 3d) 0.00107 2.11242 101 C 12 dx2y2 Ryd( 3d) 0.00060 1.93319 102 C 12 dz2 Ryd( 3d) 0.00105 2.06094 103 H 13 s Val( 1s) 0.73874 0.09563 104 H 13 s Ryd( 2s) 0.00056 0.66095 105 H 14 s Val( 1s) 0.72050 0.09904 106 H 14 s Ryd( 2s) 0.00058 0.64566 107 H 15 s Val( 1s) 0.74356 0.09146 108 H 15 s Ryd( 2s) 0.00075 0.65790 109 H 16 s Val( 1s) 0.69214 0.09772 110 H 16 s Ryd( 2s) 0.00165 0.64443 111 H 17 s Val( 1s) 0.69344 0.07766 112 H 17 s Ryd( 2s) 0.00042 0.68109 113 H 18 s Val( 1s) 0.66822 0.06487 114 H 18 s Ryd( 2s) 0.00038 0.67138 115 H 19 s Val( 1s) 0.71174 0.09330 116 H 19 s Ryd( 2s) 0.00059 0.63987 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77080 1.99999 4.75988 0.01093 6.77080 C 2 0.49315 2.00000 3.49533 0.01152 5.50685 C 3 -0.76562 1.99999 4.75477 0.01086 6.76562 H 4 0.28245 0.00000 0.71703 0.00052 0.71755 H 5 0.30870 0.00000 0.69076 0.00054 0.69130 H 6 0.33506 0.00000 0.66455 0.00039 0.66494 C 7 -0.33433 1.99999 4.32100 0.01333 6.33433 C 8 -0.69244 1.99999 4.68183 0.01061 6.69244 H 9 0.25784 0.00000 0.74159 0.00057 0.74216 H 10 0.24857 0.00000 0.75071 0.00071 0.75143 H 11 0.26438 0.00000 0.73503 0.00059 0.73562 C 12 -0.65372 1.99999 4.64419 0.00953 6.65372 H 13 0.26070 0.00000 0.73874 0.00056 0.73930 H 14 0.27893 0.00000 0.72050 0.00058 0.72107 H 15 0.25569 0.00000 0.74356 0.00075 0.74431 H 16 0.30622 0.00000 0.69214 0.00165 0.69378 H 17 0.30614 0.00000 0.69344 0.00042 0.69386 H 18 0.33140 0.00000 0.66822 0.00038 0.66860 H 19 0.28767 0.00000 0.71174 0.00059 0.71233 ==================================================================== * Total * 1.00000 11.99997 35.92501 0.07502 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9997% of 12) Valence 35.92501 ( 99.7917% of 36) Natural Minimal Basis 47.92498 ( 99.8437% of 48) Natural Rydberg Basis 0.07502 ( 0.1563% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.64)3p( 0.01) C 2 [core]2s( 0.97)2p( 2.53)3p( 0.01) C 3 [core]2s( 1.12)2p( 3.63)3p( 0.01) H 4 1s( 0.72) H 5 1s( 0.69) H 6 1s( 0.66) C 7 [core]2s( 0.99)2p( 3.33)3p( 0.01) C 8 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.75) H 11 1s( 0.74) C 12 [core]2s( 1.13)2p( 3.51) H 13 1s( 0.74) H 14 1s( 0.72) H 15 1s( 0.74) H 16 1s( 0.69) H 17 1s( 0.69) H 18 1s( 0.67) H 19 1s( 0.71) 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 46.51311 1.48689 6 17 0 1 1 2 2 2 1.88 47.38235 0.61765 6 18 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.38238 ( 98.284% of 36) ================== ============================= Total Lewis 47.38235 ( 98.713% of 48) ----------------------------------------------------- Valence non-Lewis 0.57491 ( 1.198% of 48) Rydberg non-Lewis 0.04275 ( 0.089% of 48) ================== ============================= Total non-Lewis 0.61765 ( 1.287% 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. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) 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 7 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 12 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. (1.98726) BD ( 1) C 1- C 2 ( 48.61%) 0.6972* C 1 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.09%) 0.0000 0.5319 -0.0143 0.0023 0.1646 -0.0036 -0.7313 -0.0194 -0.3920 -0.0030 -0.0098 -0.0054 0.0204 -0.0174 -0.0026 ( 51.39%) 0.7168* C 2 s( 32.73%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 0.5721 -0.0056 -0.0007 -0.1692 -0.0053 0.6802 -0.0017 0.4252 0.0007 -0.0075 -0.0042 0.0183 -0.0122 -0.0033 8. (1.95153) BD ( 1) C 1- H 17 ( 64.66%) 0.8041* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4890 0.0038 -0.0006 0.5642 -0.0215 0.1331 0.0128 0.6507 0.0100 0.0026 0.0263 0.0020 0.0104 0.0023 ( 35.34%) 0.5945* H 17 s(100.00%) 1.0000 0.0006 9. (1.91202) BD ( 1) C 1- H 18 ( 65.20%) 0.8075* C 1 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) 0.0000 0.4655 0.0082 -0.0006 0.0987 -0.0137 0.6666 0.0128 -0.5723 0.0142 0.0076 -0.0074 -0.0227 -0.0101 0.0138 ( 34.80%) 0.5899* H 18 s(100.00%) 1.0000 0.0002 10. (1.98649) BD ( 1) C 1- H 19 ( 64.35%) 0.8022* C 1 s( 26.08%)p 2.83( 73.85%)d 0.00( 0.08%) 0.0000 0.5106 -0.0003 -0.0007 -0.8020 0.0139 0.0256 0.0166 0.3067 0.0087 0.0017 -0.0140 0.0001 0.0206 -0.0118 ( 35.65%) 0.5970* H 19 s(100.00%) 1.0000 0.0010 11. (1.98706) BD ( 1) C 2- C 3 ( 51.52%) 0.7178* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.06%) 0.0000 0.5739 -0.0036 -0.0003 -0.6100 -0.0033 -0.5053 0.0065 -0.2065 0.0009 0.0180 0.0077 0.0073 0.0032 -0.0105 ( 48.48%) 0.6963* C 3 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.08%) 0.0000 0.5333 -0.0148 0.0016 0.6510 0.0154 0.4759 0.0066 0.2529 0.0063 0.0233 0.0111 0.0069 0.0043 -0.0108 12. (1.98028) BD ( 1) C 2- C 7 ( 51.12%) 0.7150* C 2 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5853 0.0069 0.0009 0.7619 -0.0166 -0.1645 0.0046 -0.2213 -0.0085 -0.0085 -0.0088 0.0035 0.0173 -0.0109 ( 48.88%) 0.6991* C 7 s( 26.70%)p 2.74( 73.22%)d 0.00( 0.08%) 0.0000 0.5166 -0.0109 -0.0014 -0.7953 -0.0151 0.2742 0.0091 0.1553 -0.0129 -0.0125 -0.0110 0.0021 0.0198 -0.0109 13. (1.98591) BD ( 1) C 3- H 4 ( 64.09%) 0.8005* C 3 s( 26.00%)p 2.84( 73.93%)d 0.00( 0.08%) 0.0000 0.5099 0.0009 -0.0005 0.2593 -0.0243 -0.7539 -0.0005 -0.3210 0.0026 -0.0154 -0.0057 0.0172 -0.0122 -0.0081 ( 35.91%) 0.5993* H 4 s(100.00%) 1.0000 0.0009 14. (1.95291) BD ( 1) C 3- H 5 ( 64.81%) 0.8051* C 3 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.08%) 0.0000 0.4893 0.0037 -0.0005 -0.5533 -0.0037 -0.1399 -0.0198 0.6584 -0.0135 0.0010 -0.0213 -0.0005 0.0117 0.0148 ( 35.19%) 0.5932* H 5 s(100.00%) 1.0000 0.0008 15. (1.90952) BD ( 1) C 3- H 6 ( 65.33%) 0.8082* C 3 s( 21.60%)p 3.63( 78.31%)d 0.00( 0.09%) 0.0000 0.4647 0.0076 -0.0004 -0.4479 -0.0082 0.4288 -0.0201 -0.6310 -0.0036 -0.0112 0.0125 -0.0243 -0.0063 0.0031 ( 34.67%) 0.5888* H 6 s(100.00%) 1.0000 0.0001 16. (1.97687) BD ( 1) C 7- C 8 ( 52.89%) 0.7273* C 7 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0000 0.5327 -0.0093 -0.0013 0.5554 0.0062 0.6357 -0.0089 -0.0502 -0.0234 0.0153 0.0012 -0.0005 -0.0048 -0.0116 ( 47.11%) 0.6864* C 8 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.06%) 0.0000 0.5238 -0.0092 0.0036 -0.5861 -0.0008 -0.6129 -0.0122 0.0745 -0.0076 0.0208 -0.0029 -0.0029 -0.0006 -0.0126 17. (1.88413) BD ( 1) C 7- C 12 ( 53.55%) 0.7318* C 7 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.05%) 0.0000 0.4718 0.0026 -0.0001 0.2399 0.0139 -0.5547 -0.0070 0.6413 -0.0098 0.0002 -0.0028 -0.0185 -0.0062 0.0125 ( 46.45%) 0.6816* C 12 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.07%) 0.0000 0.5016 -0.0043 -0.0030 -0.2288 0.0092 0.5458 -0.0061 -0.6302 -0.0109 -0.0097 0.0083 -0.0205 -0.0058 0.0066 18. (1.95104) BD ( 1) C 7- H 16 ( 65.12%) 0.8070* C 7 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.08%) 0.0000 0.4756 0.0142 0.0025 0.0034 0.0168 -0.4599 0.0174 -0.7487 0.0079 0.0010 0.0065 0.0236 -0.0072 0.0137 ( 34.88%) 0.5906* H 16 s(100.00%) 1.0000 0.0040 19. (1.98679) BD ( 1) C 8- H 9 ( 62.82%) 0.7926* C 8 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 0.4928 0.0019 -0.0010 -0.2296 0.0182 0.5648 0.0058 -0.6199 0.0029 -0.0091 0.0114 -0.0227 -0.0073 0.0077 ( 37.18%) 0.6098* H 9 s(100.00%) 1.0000 0.0003 20. (1.98943) BD ( 1) C 8- H 10 ( 62.46%) 0.7903* C 8 s( 24.22%)p 3.13( 75.69%)d 0.00( 0.09%) 0.0000 0.4921 0.0040 -0.0009 0.0854 0.0176 0.4297 0.0122 0.7513 -0.0085 0.0022 0.0024 0.0207 -0.0053 0.0196 ( 37.54%) 0.6127* H 10 s(100.00%) 1.0000 0.0007 21. (1.98554) BD ( 1) C 8- H 11 ( 63.10%) 0.7944* C 8 s( 24.01%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 0.4900 0.0005 -0.0009 0.7713 0.0015 -0.3453 0.0184 -0.2110 -0.0006 -0.0190 -0.0102 0.0056 0.0130 -0.0126 ( 36.90%) 0.6074* H 11 s(100.00%) 1.0000 0.0002 22. (1.99191) BD ( 1) C 12- H 13 ( 63.04%) 0.7940* C 12 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.09%) 0.0000 0.5076 0.0004 0.0007 -0.5553 0.0136 -0.6568 -0.0093 0.0364 0.0126 0.0254 0.0001 -0.0009 -0.0025 -0.0150 ( 36.96%) 0.6079* H 13 s(100.00%) 1.0000 0.0003 23. (1.97084) BD ( 1) C 12- H 14 ( 63.60%) 0.7975* C 12 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4859 -0.0006 0.0006 0.7985 -0.0058 -0.3092 -0.0093 -0.1716 0.0132 -0.0137 -0.0129 0.0036 0.0185 -0.0110 ( 36.40%) 0.6033* H 14 s(100.00%) 1.0000 0.0008 24. (1.99286) BD ( 1) C 12- H 15 ( 62.88%) 0.7930* C 12 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.09%) 0.0000 0.5038 0.0027 0.0009 0.0172 0.0076 0.4169 -0.0170 0.7554 0.0124 -0.0003 0.0003 0.0227 -0.0075 0.0177 ( 37.12%) 0.6092* H 15 s(100.00%) 1.0000 0.0011 ---------------- non-Lewis ---------------------------------------------------- 25. (0.41187) LV ( 1) C 2 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.00%) 0.0000 0.0058 -0.0041 -0.0005 0.1346 0.0005 -0.5042 -0.0139 0.8521 0.0347 -0.0013 0.0018 -0.0008 -0.0001 -0.0008 26. (0.01608) BD*( 1) C 1- C 2 ( 51.39%) 0.7168* C 1 s( 28.31%)p 2.53( 71.60%)d 0.00( 0.09%) 0.0000 -0.5319 0.0143 -0.0023 -0.1646 0.0036 0.7313 0.0194 0.3920 0.0030 0.0098 0.0054 -0.0204 0.0174 0.0026 ( 48.61%) -0.6972* C 2 s( 32.73%)p 2.05( 67.21%)d 0.00( 0.06%) 0.0000 -0.5721 0.0056 0.0007 0.1692 0.0053 -0.6802 0.0017 -0.4252 -0.0007 0.0075 0.0042 -0.0183 0.0122 0.0033 27. (0.00568) BD*( 1) C 1- H 17 ( 35.34%) 0.5945* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4890 -0.0038 0.0006 -0.5642 0.0215 -0.1331 -0.0128 -0.6507 -0.0100 -0.0026 -0.0263 -0.0020 -0.0104 -0.0023 ( 64.66%) -0.8041* H 17 s(100.00%) -1.0000 -0.0006 28. (0.00446) BD*( 1) C 1- H 18 ( 34.80%) 0.5899* C 1 s( 21.68%)p 3.61( 78.23%)d 0.00( 0.09%) 0.0000 -0.4655 -0.0082 0.0006 -0.0987 0.0137 -0.6666 -0.0128 0.5723 -0.0142 -0.0076 0.0074 0.0227 0.0101 -0.0138 ( 65.20%) -0.8075* H 18 s(100.00%) -1.0000 -0.0002 29. (0.00564) BD*( 1) C 1- H 19 ( 35.65%) 0.5970* C 1 s( 26.08%)p 2.83( 73.85%)d 0.00( 0.08%) 0.0000 -0.5106 0.0003 0.0007 0.8020 -0.0139 -0.0256 -0.0166 -0.3067 -0.0087 -0.0017 0.0140 -0.0001 -0.0206 0.0118 ( 64.35%) -0.8022* H 19 s(100.00%) -1.0000 -0.0010 30. (0.01319) BD*( 1) C 2- C 3 ( 48.48%) 0.6963* C 2 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.06%) 0.0000 0.5739 -0.0036 -0.0003 -0.6100 -0.0033 -0.5053 0.0065 -0.2065 0.0009 0.0180 0.0077 0.0073 0.0032 -0.0105 ( 51.52%) -0.7178* C 3 s( 28.46%)p 2.51( 71.46%)d 0.00( 0.08%) 0.0000 0.5333 -0.0148 0.0016 0.6510 0.0154 0.4759 0.0066 0.2529 0.0063 0.0233 0.0111 0.0069 0.0043 -0.0108 31. (0.03002) BD*( 1) C 2- C 7 ( 48.88%) 0.6991* C 2 s( 34.26%)p 1.92( 65.69%)d 0.00( 0.06%) 0.0000 0.5853 0.0069 0.0009 0.7619 -0.0166 -0.1645 0.0046 -0.2213 -0.0085 -0.0085 -0.0088 0.0035 0.0173 -0.0109 ( 51.12%) -0.7150* C 7 s( 26.70%)p 2.74( 73.22%)d 0.00( 0.08%) 0.0000 0.5166 -0.0109 -0.0014 -0.7953 -0.0151 0.2742 0.0091 0.1553 -0.0129 -0.0125 -0.0110 0.0021 0.0198 -0.0109 32. (0.00593) BD*( 1) C 3- H 4 ( 35.91%) 0.5993* C 3 s( 26.00%)p 2.84( 73.93%)d 0.00( 0.08%) 0.0000 -0.5099 -0.0009 0.0005 -0.2593 0.0243 0.7539 0.0005 0.3210 -0.0026 0.0154 0.0057 -0.0172 0.0122 0.0081 ( 64.09%) -0.8005* H 4 s(100.00%) -1.0000 -0.0009 33. (0.00557) BD*( 1) C 3- H 5 ( 35.19%) 0.5932* C 3 s( 23.94%)p 3.17( 75.98%)d 0.00( 0.08%) 0.0000 -0.4893 -0.0037 0.0005 0.5533 0.0037 0.1399 0.0198 -0.6584 0.0135 -0.0010 0.0213 0.0005 -0.0117 -0.0148 ( 64.81%) -0.8051* H 5 s(100.00%) -1.0000 -0.0008 34. (0.00375) BD*( 1) C 3- H 6 ( 34.67%) 0.5888* C 3 s( 21.60%)p 3.63( 78.31%)d 0.00( 0.09%) 0.0000 -0.4647 -0.0076 0.0004 0.4479 0.0082 -0.4288 0.0201 0.6310 0.0036 0.0112 -0.0125 0.0243 0.0063 -0.0031 ( 65.33%) -0.8082* H 6 s(100.00%) -1.0000 -0.0001 35. (0.01289) BD*( 1) C 7- C 8 ( 47.11%) 0.6864* C 7 s( 28.38%)p 2.52( 71.58%)d 0.00( 0.04%) 0.0000 -0.5327 0.0093 0.0013 -0.5554 -0.0062 -0.6357 0.0089 0.0502 0.0234 -0.0153 -0.0012 0.0005 0.0048 0.0116 ( 52.89%) -0.7273* C 8 s( 27.45%)p 2.64( 72.49%)d 0.00( 0.06%) 0.0000 -0.5238 0.0092 -0.0036 0.5861 0.0008 0.6129 0.0122 -0.0745 0.0076 -0.0208 0.0029 0.0029 0.0006 0.0126 36. (0.01201) BD*( 1) C 7- C 12 ( 46.45%) 0.6816* C 7 s( 22.26%)p 3.49( 77.68%)d 0.00( 0.05%) 0.0000 -0.4718 -0.0026 0.0001 -0.2399 -0.0139 0.5547 0.0070 -0.6413 0.0098 -0.0002 0.0028 0.0185 0.0062 -0.0125 ( 53.55%) -0.7318* C 12 s( 25.17%)p 2.97( 74.77%)d 0.00( 0.07%) 0.0000 -0.5016 0.0043 0.0030 0.2288 -0.0092 -0.5458 0.0061 0.6302 0.0109 0.0097 -0.0083 0.0205 0.0058 -0.0066 37. (0.01786) BD*( 1) C 7- H 16 ( 34.88%) 0.5906* C 7 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.08%) 0.0000 -0.4756 -0.0142 -0.0025 -0.0034 -0.0168 0.4599 -0.0174 0.7487 -0.0079 -0.0010 -0.0065 -0.0236 0.0072 -0.0137 ( 65.12%) -0.8070* H 16 s(100.00%) -1.0000 -0.0040 38. (0.00462) BD*( 1) C 8- H 9 ( 37.18%) 0.6098* C 8 s( 24.28%)p 3.11( 75.63%)d 0.00( 0.08%) 0.0000 -0.4928 -0.0019 0.0010 0.2296 -0.0182 -0.5648 -0.0058 0.6199 -0.0029 0.0091 -0.0114 0.0227 0.0073 -0.0077 ( 62.82%) -0.7926* H 9 s(100.00%) -1.0000 -0.0003 39. (0.00622) BD*( 1) C 8- H 10 ( 37.54%) 0.6127* C 8 s( 24.22%)p 3.13( 75.69%)d 0.00( 0.09%) 0.0000 -0.4921 -0.0040 0.0009 -0.0854 -0.0176 -0.4297 -0.0122 -0.7513 0.0085 -0.0022 -0.0024 -0.0207 0.0053 -0.0196 ( 62.46%) -0.7903* H 10 s(100.00%) -1.0000 -0.0007 40. (0.00391) BD*( 1) C 8- H 11 ( 36.90%) 0.6074* C 8 s( 24.01%)p 3.16( 75.91%)d 0.00( 0.08%) 0.0000 -0.4900 -0.0005 0.0009 -0.7713 -0.0015 0.3453 -0.0184 0.2110 0.0006 0.0190 0.0102 -0.0056 -0.0130 0.0126 ( 63.10%) -0.7944* H 11 s(100.00%) -1.0000 -0.0002 41. (0.00408) BD*( 1) C 12- H 13 ( 36.96%) 0.6079* C 12 s( 25.77%)p 2.88( 74.15%)d 0.00( 0.09%) 0.0000 -0.5076 -0.0004 -0.0007 0.5553 -0.0136 0.6568 0.0093 -0.0364 -0.0126 -0.0254 -0.0001 0.0009 0.0025 0.0150 ( 63.04%) -0.7940* H 13 s(100.00%) -1.0000 -0.0003 42. (0.00500) BD*( 1) C 12- H 14 ( 36.40%) 0.6033* C 12 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4859 0.0006 -0.0006 -0.7985 0.0058 0.3092 0.0093 0.1716 -0.0132 0.0137 0.0129 -0.0036 -0.0185 0.0110 ( 63.60%) -0.7975* H 14 s(100.00%) -1.0000 -0.0008 43. (0.00612) BD*( 1) C 12- H 15 ( 37.12%) 0.6092* C 12 s( 25.38%)p 2.94( 74.53%)d 0.00( 0.09%) 0.0000 -0.5038 -0.0027 -0.0009 -0.0172 -0.0076 -0.4169 0.0170 -0.7554 -0.0124 0.0003 -0.0003 -0.0227 0.0075 -0.0177 ( 62.88%) -0.7930* H 15 s(100.00%) -1.0000 -0.0011 44. (0.00327) RY ( 1) C 1 s( 0.12%)p99.99( 94.70%)d43.82( 5.18%) 0.0000 0.0076 0.0335 0.0013 0.0309 0.9469 0.0030 0.2046 -0.0025 0.0874 -0.1398 -0.1442 -0.0091 0.1038 -0.0250 45. (0.00046) RY ( 2) C 1 s( 31.66%)p 2.03( 64.23%)d 0.13( 4.11%) 0.0000 -0.0146 0.5546 0.0941 -0.0019 -0.1941 -0.0281 0.5230 -0.0046 0.5747 -0.1019 -0.0743 0.0305 -0.1525 0.0314 46. (0.00019) RY ( 3) C 1 s( 0.41%)p99.99( 67.19%)d78.92( 32.40%) 0.0000 0.0000 0.0641 0.0007 0.0039 -0.0997 -0.0050 0.5820 -0.0141 -0.5683 0.0642 -0.0548 0.3516 0.3299 0.2905 47. (0.00007) RY ( 4) C 1 s( 49.17%)p 0.57( 27.98%)d 0.46( 22.85%) 48. (0.00003) RY ( 5) C 1 s( 1.16%)p18.94( 21.87%)d66.63( 76.97%) 49. (0.00001) RY ( 6) C 1 s( 3.85%)p 2.50( 9.63%)d22.45( 86.52%) 50. (0.00001) RY ( 7) C 1 s( 42.78%)p 0.19( 7.92%)d 1.15( 49.30%) 51. (0.00000) RY ( 8) C 1 s( 8.10%)p 0.62( 5.01%)d10.72( 86.89%) 52. (0.00000) RY ( 9) C 1 s( 5.30%)p 0.03( 0.13%)d17.83( 94.56%) 53. (0.00000) RY (10) C 1 s( 57.46%)p 0.03( 1.66%)d 0.71( 40.89%) 54. (0.00337) RY ( 1) C 2 s( 0.26%)p99.99( 95.26%)d16.90( 4.47%) 0.0000 -0.0009 0.0514 -0.0002 -0.0071 -0.2603 -0.0093 -0.8434 -0.0008 -0.4164 -0.1607 -0.0464 0.0779 -0.0897 0.0512 55. (0.00192) RY ( 2) C 2 s( 0.24%)p99.99( 88.67%)d45.90( 11.09%) 0.0000 -0.0146 0.0412 -0.0225 -0.0156 -0.8996 0.0027 0.2045 0.0008 0.1882 -0.1509 -0.2327 -0.0438 0.1771 -0.0254 56. (0.00120) RY ( 3) C 2 s( 67.46%)p 0.14( 9.69%)d 0.34( 22.85%) 0.0000 -0.0035 0.8213 0.0099 -0.0054 0.0565 -0.0022 0.1311 0.0182 -0.2760 0.3070 -0.3406 0.1084 0.0803 0.0061 57. (0.00071) RY ( 4) C 2 s( 20.49%)p 0.23( 4.71%)d 3.65( 74.80%) 0.0000 0.0044 0.4513 -0.0339 -0.0091 0.0329 0.0115 -0.1214 -0.0011 0.1763 -0.3379 0.5400 -0.3792 0.2893 -0.3386 58. (0.00063) RY ( 5) C 2 s( 0.33%)p 0.77( 0.25%)d99.99( 99.42%) 0.0000 -0.0001 0.0571 -0.0006 -0.0040 0.0390 -0.0006 0.0245 0.0004 0.0195 -0.1774 0.2661 0.4704 0.5391 0.6165 59. (0.00048) RY ( 6) C 2 s( 7.34%)p 0.88( 6.47%)d11.74( 86.19%) 0.0000 -0.0031 0.2602 -0.0757 0.0109 -0.1881 -0.0099 0.1423 -0.0084 0.0937 -0.1122 0.4293 0.3902 -0.7109 0.0855 60. (0.00040) RY ( 7) C 2 s( 1.06%)p 8.00( 8.46%)d85.57( 90.48%) 0.0000 0.0027 0.0959 0.0370 -0.0140 0.2672 -0.0143 0.0943 -0.0071 0.0620 -0.8095 -0.4763 0.0698 -0.1335 0.0045 61. (0.00006) RY ( 8) C 2 s( 10.13%)p 6.93( 70.21%)d 1.94( 19.65%) 62. (0.00001) RY ( 9) C 2 s( 65.29%)p 0.01( 0.37%)d 0.53( 34.34%) 63. (0.00000) RY (10) C 2 s( 27.46%)p 0.58( 15.99%)d 2.06( 56.54%) 64. (0.00359) RY ( 1) C 3 s( 0.00%)p 1.00( 95.43%)d 0.05( 4.56%) 0.0000 0.0056 0.0037 0.0013 -0.0189 -0.5926 0.0173 0.6332 0.0127 0.4488 -0.0097 0.0386 0.1128 -0.1767 0.0106 65. (0.00034) RY ( 2) C 3 s( 16.95%)p 4.02( 68.20%)d 0.88( 14.85%) 0.0000 -0.0075 0.4062 0.0667 0.0191 -0.5250 0.0140 -0.0252 -0.0002 -0.6366 0.2488 -0.2642 -0.0706 -0.0602 -0.0905 66. (0.00019) RY ( 3) C 3 s( 16.29%)p 3.81( 62.09%)d 1.33( 21.62%) 0.0000 -0.0100 0.3955 0.0799 0.0159 -0.3457 0.0013 -0.6098 0.0149 0.3594 0.0021 0.4223 0.0683 0.0416 0.1773 67. (0.00007) RY ( 4) C 3 s( 43.35%)p 0.52( 22.46%)d 0.79( 34.19%) 68. (0.00003) RY ( 5) C 3 s( 2.25%)p 9.10( 20.43%)d34.44( 77.33%) 69. (0.00002) RY ( 6) C 3 s( 13.15%)p 0.59( 7.81%)d 6.01( 79.04%) 70. (0.00001) RY ( 7) C 3 s( 37.79%)p 0.19( 7.07%)d 1.46( 55.14%) 71. (0.00000) RY ( 8) C 3 s( 10.05%)p 0.84( 8.41%)d 8.12( 81.55%) 72. (0.00000) RY ( 9) C 3 s( 59.13%)p 0.08( 4.80%)d 0.61( 36.07%) 73. (0.00000) RY (10) C 3 s( 1.06%)p 3.40( 3.62%)d89.59( 95.32%) 74. (0.00052) RY ( 1) H 4 s(100.00%) -0.0009 1.0000 75. (0.00054) RY ( 1) H 5 s(100.00%) -0.0008 1.0000 76. (0.00039) RY ( 1) H 6 s(100.00%) -0.0001 1.0000 77. (0.00502) RY ( 1) C 7 s( 1.48%)p62.86( 93.04%)d 3.70( 5.48%) 0.0000 0.0041 0.1215 -0.0041 0.0056 0.3608 0.0265 0.7026 0.0266 0.5524 -0.0981 0.0138 0.1492 -0.0690 0.1340 78. (0.00110) RY ( 2) C 7 s( 5.32%)p14.02( 74.64%)d 3.76( 20.04%) 0.0000 0.0186 0.2291 -0.0201 0.0010 -0.2922 0.0066 -0.4734 0.0141 0.6608 0.0619 0.2657 0.3519 0.0416 -0.0209 79. (0.00079) RY ( 3) C 7 s( 10.53%)p 4.46( 46.94%)d 4.04( 42.53%) 0.0000 0.0033 0.3244 -0.0029 -0.0024 -0.6143 0.0065 0.2880 0.0040 -0.0952 0.3257 -0.0819 -0.0802 -0.4208 0.3593 80. (0.00047) RY ( 4) C 7 s( 28.78%)p 1.33( 38.32%)d 1.14( 32.90%) 0.0000 -0.0038 0.5199 -0.1322 -0.0241 0.5329 0.0146 -0.3135 -0.0012 0.0138 0.4037 -0.3562 -0.1358 -0.0902 0.1122 81. (0.00037) RY ( 5) C 7 s( 0.88%)p 5.09( 4.49%)d99.99( 94.63%) 0.0000 -0.0043 0.0935 -0.0085 0.0151 -0.1110 -0.0009 0.1358 0.0036 -0.1178 0.2243 -0.0529 0.1750 0.8409 0.3943 82. (0.00019) RY ( 6) C 7 s( 3.37%)p 6.80( 22.94%)d21.85( 73.68%) 0.0000 -0.0100 0.1723 0.0627 -0.0173 0.2529 0.0019 0.0876 0.0188 -0.3964 0.2741 0.6849 0.4109 -0.1405 -0.0634 83. (0.00015) RY ( 7) C 7 s( 30.53%)p 0.04( 1.14%)d 2.24( 68.32%) 0.0000 0.0031 0.4811 -0.2718 0.0031 -0.0024 0.0142 -0.0476 -0.0076 -0.0944 -0.5867 0.3642 -0.3883 0.0975 0.2147 84. (0.00009) RY ( 8) C 7 s( 30.58%)p 0.36( 11.00%)d 1.91( 58.42%) 85. (0.00003) RY ( 9) C 7 s( 6.17%)p 1.12( 6.88%)d14.09( 86.95%) 86. (0.00001) RY (10) C 7 s( 82.36%)p 0.01( 0.85%)d 0.20( 16.79%) 87. (0.00250) RY ( 1) C 8 s( 1.58%)p57.30( 90.56%)d 4.97( 7.86%) 0.0000 -0.0035 0.1256 0.0047 -0.0097 -0.3429 0.0064 0.3667 -0.0131 -0.8083 0.0432 0.0672 0.2298 0.1373 -0.0231 88. (0.00210) RY ( 2) C 8 s( 2.73%)p33.55( 91.51%)d 2.11( 5.76%) 0.0000 -0.0097 0.1647 0.0085 0.0149 0.6737 -0.0110 -0.4796 -0.0086 -0.4804 0.0612 0.0930 0.0728 -0.1923 0.0539 89. (0.00039) RY ( 3) C 8 s( 44.00%)p 1.16( 51.08%)d 0.11( 4.91%) 0.0000 -0.0112 0.6611 0.0534 -0.0147 0.4152 -0.0128 0.5538 0.0021 0.1772 0.0870 -0.0912 -0.0775 0.1225 -0.1107 90. (0.00012) RY ( 4) C 8 s( 35.86%)p 1.19( 42.68%)d 0.60( 21.46%) 0.0000 0.0140 0.5200 0.2966 0.0103 -0.3901 0.0174 -0.5230 0.0077 -0.0244 0.1325 -0.1795 -0.2712 0.2718 -0.1319 91. (0.00002) RY ( 5) C 8 s( 6.10%)p 1.10( 6.71%)d14.29( 87.19%) 92. (0.00001) RY ( 6) C 8 s( 1.22%)p 1.24( 1.51%)d79.61( 97.27%) 93. (0.00000) RY ( 7) C 8 s( 7.31%)p 0.24( 1.77%)d12.44( 90.92%) 94. (0.00000) RY ( 8) C 8 s( 10.05%)p 0.36( 3.63%)d 8.59( 86.32%) 95. (0.00000) RY ( 9) C 8 s( 78.97%)p 0.03( 2.73%)d 0.23( 18.29%) 96. (0.00000) RY (10) C 8 s( 12.21%)p 0.66( 8.08%)d 6.53( 79.71%) 97. (0.00057) RY ( 1) H 9 s(100.00%) -0.0003 1.0000 98. (0.00071) RY ( 1) H 10 s(100.00%) -0.0007 1.0000 99. (0.00059) RY ( 1) H 11 s(100.00%) -0.0002 1.0000 100. (0.00202) RY ( 1) C 12 s( 0.88%)p99.99( 88.61%)d11.92( 10.51%) 0.0000 -0.0039 0.0938 0.0019 -0.0133 -0.5998 -0.0092 -0.6950 -0.0046 -0.2077 -0.1560 0.1337 0.1171 0.1446 0.1680 101. (0.00153) RY ( 2) C 12 s( 9.77%)p 7.83( 76.54%)d 1.40( 13.68%) 0.0000 -0.0131 0.3123 0.0059 0.0166 0.6746 -0.0088 -0.4480 -0.0072 -0.3306 0.2049 -0.0734 0.0124 -0.0858 0.2863 102. (0.00040) RY ( 3) C 12 s( 67.84%)p 0.26( 17.56%)d 0.22( 14.59%) 0.0000 -0.0046 0.8226 -0.0420 -0.0063 -0.0147 0.0065 -0.0254 -0.0004 0.4180 -0.2417 0.0636 -0.1719 -0.0285 -0.2305 103. (0.00009) RY ( 4) C 12 s( 10.46%)p 7.50( 78.40%)d 1.07( 11.15%) 104. (0.00002) RY ( 5) C 12 s( 10.26%)p 1.80( 18.45%)d 6.95( 71.30%) 105. (0.00001) RY ( 6) C 12 s( 2.31%)p 1.43( 3.29%)d40.85( 94.40%) 106. (0.00001) RY ( 7) C 12 s( 1.50%)p 0.67( 1.01%)d65.00( 97.49%) 107. (0.00000) RY ( 8) C 12 s( 1.18%)p 3.78( 4.45%)d80.30( 94.38%) 108. (0.00000) RY ( 9) C 12 s( 94.11%)p 0.01( 0.65%)d 0.06( 5.24%) 109. (0.00000) RY (10) C 12 s( 1.76%)p 6.40( 11.29%)d49.28( 86.95%) 110. (0.00056) RY ( 1) H 13 s(100.00%) -0.0003 1.0000 111. (0.00058) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 112. (0.00076) RY ( 1) H 15 s(100.00%) -0.0011 1.0000 113. (0.00166) RY ( 1) H 16 s(100.00%) -0.0040 1.0000 114. (0.00042) RY ( 1) H 17 s(100.00%) -0.0006 1.0000 115. (0.00038) RY ( 1) H 18 s(100.00%) -0.0002 1.0000 116. (0.00059) RY ( 1) H 19 s(100.00%) -0.0010 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 =============================================================================== 7. BD ( 1) C 1- C 2 119.6 283.7 117.9 282.8 1.8 58.9 104.0 1.5 8. BD ( 1) C 1- H 17 43.5 14.9 42.3 13.2 1.7 -- -- -- 11. BD ( 1) C 2- C 3 106.0 218.4 104.8 219.7 1.8 72.9 36.8 1.9 12. BD ( 1) C 2- C 7 102.7 344.7 106.1 347.1 4.1 79.6 161.8 3.7 14. BD ( 1) C 3- H 5 41.9 191.1 40.8 193.0 1.6 -- -- -- 16. BD ( 1) C 7- C 8 94.1 47.6 93.6 48.9 1.5 -- -- -- 18. BD ( 1) C 7- H 16 146.3 268.7 148.2 269.2 1.9 -- -- -- 23. BD ( 1) C 12- H 14 102.7 339.5 101.4 338.8 1.6 -- -- -- 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 29. BD*( 1) C 1- H 19 0.52 1.07 0.021 7. BD ( 1) C 1- C 2 32. BD*( 1) C 3- H 4 1.23 1.07 0.032 7. BD ( 1) C 1- C 2 37. BD*( 1) C 7- H 16 0.91 1.07 0.028 7. BD ( 1) C 1- C 2 64. RY ( 1) C 3 1.08 1.39 0.035 7. BD ( 1) C 1- C 2 77. RY ( 1) C 7 1.49 1.70 0.045 8. BD ( 1) C 1- H 17 25. LV ( 1) C 2 8.39 0.35 0.048 8. BD ( 1) C 1- H 17 30. BD*( 1) C 2- C 3 2.46 0.90 0.042 8. BD ( 1) C 1- H 17 55. RY ( 2) C 2 0.57 1.53 0.026 9. BD ( 1) C 1- H 18 25. LV ( 1) C 2 20.17 0.34 0.074 9. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 1.01 0.90 0.027 10. BD ( 1) C 1- H 19 31. BD*( 1) C 2- C 7 3.68 0.91 0.052 10. BD ( 1) C 1- H 19 54. RY ( 1) C 2 0.58 1.49 0.026 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 17 0.80 1.05 0.026 11. BD ( 1) C 2- C 3 31. BD*( 1) C 2- C 7 0.57 1.03 0.022 11. BD ( 1) C 2- C 3 35. BD*( 1) C 7- C 8 1.80 0.99 0.038 11. BD ( 1) C 2- C 3 44. RY ( 1) C 1 0.90 1.45 0.032 11. BD ( 1) C 2- C 3 77. RY ( 1) C 7 1.59 1.70 0.047 12. BD ( 1) C 2- C 7 26. BD*( 1) C 1- C 2 0.54 1.02 0.021 12. BD ( 1) C 2- C 7 29. BD*( 1) C 1- H 19 1.14 1.07 0.031 12. BD ( 1) C 2- C 7 33. BD*( 1) C 3- H 5 0.75 1.05 0.025 12. BD ( 1) C 2- C 7 35. BD*( 1) C 7- C 8 0.73 0.99 0.024 12. BD ( 1) C 2- C 7 37. BD*( 1) C 7- H 16 0.53 1.06 0.021 12. BD ( 1) C 2- C 7 40. BD*( 1) C 8- H 11 0.74 1.08 0.025 12. BD ( 1) C 2- C 7 42. BD*( 1) C 12- H 14 1.10 1.08 0.031 12. BD ( 1) C 2- C 7 44. RY ( 1) C 1 0.93 1.44 0.033 12. BD ( 1) C 2- C 7 64. RY ( 1) C 3 1.19 1.39 0.036 12. BD ( 1) C 2- C 7 88. RY ( 2) C 8 0.78 1.47 0.030 12. BD ( 1) C 2- C 7 101. RY ( 2) C 12 1.18 1.59 0.039 13. BD ( 1) C 3- H 4 26. BD*( 1) C 1- C 2 3.47 0.90 0.050 13. BD ( 1) C 3- H 4 55. RY ( 2) C 2 0.77 1.53 0.031 14. BD ( 1) C 3- H 5 25. LV ( 1) C 2 8.29 0.35 0.048 14. BD ( 1) C 3- H 5 31. BD*( 1) C 2- C 7 2.43 0.91 0.042 14. BD ( 1) C 3- H 5 54. RY ( 1) C 2 0.52 1.48 0.025 15. BD ( 1) C 3- H 6 25. LV ( 1) C 2 20.58 0.34 0.075 15. BD ( 1) C 3- H 6 31. BD*( 1) C 2- C 7 1.04 0.90 0.027 16. BD ( 1) C 7- C 8 25. LV ( 1) C 2 1.26 0.39 0.020 16. BD ( 1) C 7- C 8 30. BD*( 1) C 2- C 3 2.17 0.94 0.040 16. BD ( 1) C 7- C 8 31. BD*( 1) C 2- C 7 0.73 0.95 0.024 16. BD ( 1) C 7- C 8 36. BD*( 1) C 7- C 12 0.58 0.83 0.020 16. BD ( 1) C 7- C 8 37. BD*( 1) C 7- H 16 0.64 0.98 0.022 16. BD ( 1) C 7- C 8 41. BD*( 1) C 12- H 13 1.14 1.00 0.030 16. BD ( 1) C 7- C 8 54. RY ( 1) C 2 1.24 1.52 0.039 16. BD ( 1) C 7- C 8 100. RY ( 1) C 12 1.03 1.43 0.034 17. BD ( 1) C 7- C 12 25. LV ( 1) C 2 23.16 0.36 0.082 17. BD ( 1) C 7- C 12 26. BD*( 1) C 1- C 2 0.54 0.91 0.020 17. BD ( 1) C 7- C 12 37. BD*( 1) C 7- H 16 0.66 0.96 0.022 17. BD ( 1) C 7- C 12 38. BD*( 1) C 8- H 9 1.66 0.97 0.036 17. BD ( 1) C 7- C 12 56. RY ( 3) C 2 0.96 1.89 0.038 17. BD ( 1) C 7- C 12 87. RY ( 1) C 8 1.33 1.37 0.038 18. BD ( 1) C 7- H 16 25. LV ( 1) C 2 4.23 0.34 0.034 18. BD ( 1) C 7- H 16 26. BD*( 1) C 1- C 2 3.55 0.89 0.050 18. BD ( 1) C 7- H 16 39. BD*( 1) C 8- H 10 2.31 0.94 0.042 18. BD ( 1) C 7- H 16 43. BD*( 1) C 12- H 15 2.14 0.94 0.040 19. BD ( 1) C 8- H 9 36. BD*( 1) C 7- C 12 3.30 0.76 0.045 20. BD ( 1) C 8- H 10 37. BD*( 1) C 7- H 16 2.47 0.92 0.043 20. BD ( 1) C 8- H 10 78. RY ( 2) C 7 0.66 1.52 0.028 21. BD ( 1) C 8- H 11 31. BD*( 1) C 2- C 7 3.96 0.88 0.053 22. BD ( 1) C 12- H 13 25. LV ( 1) C 2 0.76 0.34 0.014 22. BD ( 1) C 12- H 13 35. BD*( 1) C 7- C 8 2.10 0.85 0.038 23. BD ( 1) C 12- H 14 25. LV ( 1) C 2 1.92 0.33 0.022 23. BD ( 1) C 12- H 14 31. BD*( 1) C 2- C 7 2.20 0.89 0.039 24. BD ( 1) C 12- H 15 25. LV ( 1) C 2 0.51 0.34 0.012 24. BD ( 1) C 12- H 15 37. BD*( 1) C 7- H 16 1.63 0.93 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.23236 2. CR ( 1) C 2 2.00000 -10.33856 3. CR ( 1) C 3 1.99999 -10.23189 4. CR ( 1) C 7 1.99999 -10.24741 5. CR ( 1) C 8 1.99999 -10.20137 6. CR ( 1) C 12 1.99999 -10.22155 7. BD ( 1) C 1- C 2 1.98726 -0.63617 77(v),32(v),64(v),37(v) 29(g) 8. BD ( 1) C 1- H 17 1.95153 -0.51287 25(v),30(v),55(v) 9. BD ( 1) C 1- H 18 1.91202 -0.50682 25(v),30(v) 10. BD ( 1) C 1- H 19 1.98649 -0.51367 31(v),54(v) 11. BD ( 1) C 2- C 3 1.98706 -0.63544 35(v),77(v),44(v),27(v) 31(g) 12. BD ( 1) C 2- C 7 1.98028 -0.63246 64(v),101(v),29(v),42(v) 44(v),88(v),33(v),40(v) 35(g),26(g),37(g) 13. BD ( 1) C 3- H 4 1.98591 -0.51436 26(v),55(v) 14. BD ( 1) C 3- H 5 1.95291 -0.51060 25(v),31(v),54(v) 15. BD ( 1) C 3- H 6 1.90952 -0.50582 25(v),31(v) 16. BD ( 1) C 7- C 8 1.97687 -0.55150 30(v),25(v),54(v),41(v) 100(v),31(g),37(g),36(g) 17. BD ( 1) C 7- C 12 1.88413 -0.52466 25(v),38(v),87(v),56(v) 37(g),26(v) 18. BD ( 1) C 7- H 16 1.95104 -0.49950 25(v),26(v),39(v),43(v) 19. BD ( 1) C 8- H 9 1.98679 -0.48308 36(v) 20. BD ( 1) C 8- H 10 1.98943 -0.48571 37(v),78(v) 21. BD ( 1) C 8- H 11 1.98554 -0.48054 31(v) 22. BD ( 1) C 12- H 13 1.99191 -0.50038 35(v),25(r) 23. BD ( 1) C 12- H 14 1.97084 -0.49082 31(v),25(r) 24. BD ( 1) C 12- H 15 1.99286 -0.49906 37(v),25(r) ------ non-Lewis ---------------------------------- 25. LV ( 1) C 2 0.41187 -0.16266 26. BD*( 1) C 1- C 2 0.01608 0.38953 27. BD*( 1) C 1- H 17 0.00568 0.41622 28. BD*( 1) C 1- H 18 0.00446 0.39172 29. BD*( 1) C 1- H 19 0.00564 0.43817 30. BD*( 1) C 2- C 3 0.01319 0.39172 31. BD*( 1) C 2- C 7 0.03002 0.39710 32. BD*( 1) C 3- H 4 0.00593 0.43447 33. BD*( 1) C 3- H 5 0.00557 0.41846 34. BD*( 1) C 3- H 6 0.00375 0.39330 35. BD*( 1) C 7- C 8 0.01289 0.35443 36. BD*( 1) C 7- C 12 0.01201 0.28175 37. BD*( 1) C 7- H 16 0.01786 0.43191 38. BD*( 1) C 8- H 9 0.00462 0.44775 39. BD*( 1) C 8- H 10 0.00622 0.44250 40. BD*( 1) C 8- H 11 0.00391 0.44913 41. BD*( 1) C 12- H 13 0.00408 0.44853 42. BD*( 1) C 12- H 14 0.00500 0.44540 43. BD*( 1) C 12- H 15 0.00612 0.44185 44. RY ( 1) C 1 0.00327 0.81225 45. RY ( 2) C 1 0.00046 0.88643 46. RY ( 3) C 1 0.00019 1.05166 47. RY ( 4) C 1 0.00007 1.86712 48. RY ( 5) C 1 0.00003 1.62916 49. RY ( 6) C 1 0.00001 1.79962 50. RY ( 7) C 1 0.00001 2.09909 51. RY ( 8) C 1 0.00000 1.97490 52. RY ( 9) C 1 0.00000 1.95452 53. RY (10) C 1 0.00000 3.26678 54. RY ( 1) C 2 0.00337 0.97249 55. RY ( 2) C 2 0.00192 1.01837 56. RY ( 3) C 2 0.00120 1.36265 57. RY ( 4) C 2 0.00071 1.73351 58. RY ( 5) C 2 0.00063 1.82284 59. RY ( 6) C 2 0.00048 2.04161 60. RY ( 7) C 2 0.00040 2.10644 61. RY ( 8) C 2 0.00006 1.20865 62. RY ( 9) C 2 0.00001 3.21068 63. RY (10) C 2 0.00000 2.50686 64. RY ( 1) C 3 0.00359 0.75501 65. RY ( 2) C 3 0.00034 0.89566 66. RY ( 3) C 3 0.00019 1.03267 67. RY ( 4) C 3 0.00007 2.08110 68. RY ( 5) C 3 0.00003 1.75369 69. RY ( 6) C 3 0.00002 1.91808 70. RY ( 7) C 3 0.00001 1.84516 71. RY ( 8) C 3 0.00000 1.92221 72. RY ( 9) C 3 0.00000 3.22019 73. RY (10) C 3 0.00000 1.84769 74. RY ( 1) H 4 0.00052 0.65778 75. RY ( 1) H 5 0.00054 0.64573 76. RY ( 1) H 6 0.00039 0.64733 77. RY ( 1) C 7 0.00502 1.06851 78. RY ( 2) C 7 0.00110 1.03156 79. RY ( 3) C 7 0.00079 1.40512 80. RY ( 4) C 7 0.00047 1.41347 81. RY ( 5) C 7 0.00037 1.91032 82. RY ( 6) C 7 0.00019 1.61276 83. RY ( 7) C 7 0.00015 2.25103 84. RY ( 8) C 7 0.00009 2.48716 85. RY ( 9) C 7 0.00003 1.98742 86. RY (10) C 7 0.00001 3.31917 87. RY ( 1) C 8 0.00250 0.84789 88. RY ( 2) C 8 0.00210 0.83877 89. RY ( 3) C 8 0.00039 1.01084 90. RY ( 4) C 8 0.00012 1.43908 91. RY ( 5) C 8 0.00002 1.78961 92. RY ( 6) C 8 0.00001 1.96646 93. RY ( 7) C 8 0.00000 2.20912 94. RY ( 8) C 8 0.00000 1.97078 95. RY ( 9) C 8 0.00000 3.37819 96. RY (10) C 8 0.00000 2.14643 97. RY ( 1) H 9 0.00057 0.65840 98. RY ( 1) H 10 0.00071 0.69358 99. RY ( 1) H 11 0.00059 0.65760 100. RY ( 1) C 12 0.00202 0.87530 101. RY ( 2) C 12 0.00153 0.96242 102. RY ( 3) C 12 0.00040 1.40190 103. RY ( 4) C 12 0.00009 0.84826 104. RY ( 5) C 12 0.00002 1.61522 105. RY ( 6) C 12 0.00001 2.04996 106. RY ( 7) C 12 0.00001 1.98687 107. RY ( 8) C 12 0.00000 1.82544 108. RY ( 9) C 12 0.00000 3.92519 109. RY (10) C 12 0.00000 1.92498 110. RY ( 1) H 13 0.00056 0.66079 111. RY ( 1) H 14 0.00058 0.64518 112. RY ( 1) H 15 0.00076 0.65726 113. RY ( 1) H 16 0.00166 0.64208 114. RY ( 1) H 17 0.00042 0.68073 115. RY ( 1) H 18 0.00038 0.67129 116. RY ( 1) H 19 0.00059 0.63930 ------------------------------- Total Lewis 47.38235 ( 98.7132%) Valence non-Lewis 0.57491 ( 1.1977%) Rydberg non-Lewis 0.04275 ( 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 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 3 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 3/3 0.07120058 3 3 0 29 0 1.195 1.002 2 23/26 0.06661202 21 29 -6 150 0 0.252 0.104 3 28/135 0.06586676 16 150 -40 0 0 0.052 0.018 QPNRT(28/135): D(0)=0.07302895; D(w)=0.06586676; dbmax=0.052; dbrms=0.018 Timing(sec): search=2.32; Gram matrix=0.22; minimize=0.01; other=0.19 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 1 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 4. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 8. C 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 0 0 1 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. H 0 0 5. H 0 0 6. H 0 0 7. C 0 0 8. C 0 0 9. H 0 0 10. H 0 0 11. H 0 0 12. C 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 16.58 2 13.68 C 1- C 2, ( C 1- H 18) 3 12.03 C 2- C 3, ( C 3- H 6) 4 10.99 C 2- C 7, ( C 7- C 12) 5 4.84 C 2- C 12, ( C 12- H 14) 6 4.82 C 2- C 3, ( C 3- H 5) 7 4.54 C 1- C 2, ( C 1- H 17) 8 4.02 C 7- C 8, ( C 7- C 12), ( C 8- H 9), C 2 9 3.53 C 2- C 3, ( C 2- C 7), ( C 3- H 5), C 7- C 8, ( C 8- H 11), C 2 10 2.82 C 2- C 7, ( C 7- H 16) 11 2.70 C 2- H 14, ( C 12- H 14) 12 2.17 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 2- C 7, ( C 7- C 8), C 3 13 1.99 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 2- C 7, ( C 7- C 8), C 8 14 1.80 ( C 3- H 4), ( C 3- H 6), C 2, C 3 15 1.74 C 7- C 8, ( C 7- H 16), ( C 8- H 10), H 16 16 1.62 ( C 1- H 18), ( C 1- H 19), C 1, C 2 17 1.47 ( C 1- C 2), C 2- C 3, ( C 3- H 4), H 4 18 1.45 C 1- C 2, ( C 1- H 19), C 2- C 3, ( C 2- C 7), ( C 3- H 6), C 7 19 1.35 ( C 1- C 2), C 2- C 7, C 2- C 7, ( C 7- C 12), ( C 7- H 16), C 1 20 1.31 C 7- C 12, ( C 7- H 16), ( C 12- H 15), H 16 21 1.15 C 7- C 8, ( C 7- H 16), ( C 8- H 10), H 10 22 0.98 C 7- C 12, ( C 7- H 16), ( C 12- H 15), H 15 23 0.88 ( C 7- C 8), C 7- C 12, ( C 12- H 13), H 13 24 0.76 ( C 7- C 8), C 7- C 12, ( C 12- H 13), C 8 25 0.32 C 1- C 2, ( C 1- H 19), C 2- C 3, ( C 2- C 7), ( C 3- H 6), H 19 26 0.30 ( C 1- C 2), C 2- C 3, C 2- C 3, ( C 3- H 4), ( C 3- H 5), C 1 27 0.16 C 7- C 8, ( C 7- C 12), ( C 8- H 9), C 12 others 0.03 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0326 1.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.2103 0.1100 1.2005 0.0000 0.0000 0.0000 1.1537 0.0000 0.0000 c 0.9872 --- 0.9749 0.0000 0.0000 0.0000 0.9809 0.0000 0.0000 i 0.2230 --- 0.2255 0.0000 0.0000 0.0000 0.1728 0.0000 0.0000 3. C t 0.0000 1.2005 0.0397 0.9644 0.9135 0.8441 0.0000 0.0000 0.0000 c 0.0000 0.9749 --- 0.6925 0.6429 0.5853 0.0000 0.0000 0.0000 i 0.0000 0.2255 --- 0.2718 0.2707 0.2587 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.9644 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6925 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2718 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.9135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6429 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2707 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.8441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5853 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2587 0.0000 0.0000 --- 0.0000 0.0000 0.0000 7. C t 0.0000 1.1537 0.0000 0.0000 0.0000 0.0000 0.0145 1.0480 0.0000 c 0.0000 0.9809 0.0000 0.0000 0.0000 0.0000 --- 0.9290 0.0000 i 0.0000 0.1728 0.0000 0.0000 0.0000 0.0000 --- 0.1190 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0480 0.0274 0.9582 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9290 --- 0.7124 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1190 --- 0.2457 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9582 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7124 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2457 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7291 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2421 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9647 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7118 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2529 0.0000 12. C t 0.0003 0.0484 0.0000 0.0000 0.0000 0.0000 0.8741 0.0000 0.0000 c 0.0002 0.0034 0.0000 0.0000 0.0000 0.0000 0.7995 0.0000 0.0000 i 0.0001 0.0450 0.0000 0.0000 0.0000 0.0000 0.0746 0.0000 0.0000 13. 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 14. H t 0.0000 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0233 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 0.0000 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9065 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2742 0.0000 0.0000 17. H t 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2775 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.9128 0.8470 c 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.6453 0.5895 i 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.2676 0.2575 2. C t 0.0000 0.0000 0.0484 0.0000 0.0270 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0034 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0450 0.0000 0.0233 0.0000 0.0000 0.0000 0.0000 3. 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 4. 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 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. C t 0.0000 0.0000 0.8741 0.0000 0.0000 0.0000 0.9065 0.0000 0.0000 c 0.0000 0.0000 0.7995 0.0000 0.0000 0.0000 0.6323 0.0000 0.0000 i 0.0000 0.0000 0.0746 0.0000 0.0000 0.0000 0.2742 0.0000 0.0000 8. C t 0.9712 0.9647 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7291 0.7118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2421 0.2529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0115 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 0.0000 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 12. C t 0.0000 0.0000 0.0016 0.9836 0.9244 0.9771 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7270 0.6729 0.7253 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2566 0.2515 0.2518 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9836 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7270 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2566 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6729 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2515 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9771 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7253 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2518 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 0.0305 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 0.0000 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 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 0.9662 c 0.6887 i 0.2775 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. H 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. C t 0.0000 c 0.0000 i 0.0000 8. C t 0.0000 c 0.0000 i 0.0000 9. H 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. C 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 0.0032 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9365 2.9108 1.0257 7.9383 2. C 3.6398 2.9502 0.6896 7.4996 3. C 3.9224 2.8957 1.0267 7.9243 4. H 0.9644 0.6925 0.2718 1.9580 5. H 0.9135 0.6429 0.2707 1.8271 6. H 0.8441 0.5853 0.2587 1.6881 7. C 3.9823 3.3418 0.6406 7.9936 8. C 3.9420 3.0823 0.8597 7.9390 9. H 0.9582 0.7124 0.2457 1.9163 10. H 0.9712 0.7291 0.2421 1.9652 11. H 0.9647 0.7118 0.2529 1.9294 12. C 3.8078 2.9282 0.8795 7.6187 13. H 0.9836 0.7270 0.2566 1.9848 14. H 0.9514 0.6765 0.2748 1.9027 15. H 0.9771 0.7253 0.2518 1.9737 16. H 0.9065 0.6323 0.2742 1.8741 17. H 0.9128 0.6453 0.2676 1.8256 18. H 0.8470 0.5895 0.2575 1.6940 19. H 0.9662 0.6887 0.2775 1.9387 $NRTSTR STR ! Wgt=16.58%; rhoNL=0.61765; D(0)=0.07303 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=13.68%; rhoNL=1.17483; D(0)=0.10068 BOND D 1 2 S 1 17 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=12.03%; rhoNL=1.17029; D(0)=0.10049 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 5 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=10.99%; rhoNL=1.35369; D(0)=0.10807 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=4.84%; rhoNL=1.30449; D(0)=0.10609 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 12 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 15 END END STR ! Wgt=4.82%; rhoNL=1.24591; D(0)=0.10368 BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=4.54%; rhoNL=1.24830; D(0)=0.10378 BOND D 1 2 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=4.02%; rhoNL=2.78553; D(0)=0.15499 LONE 2 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 16 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=3.53%; rhoNL=3.17994; D(0)=0.16560 LONE 2 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 3 4 S 3 6 D 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.82%; rhoNL=1.25782; D(0)=0.10417 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=2.70%; rhoNL=1.84270; D(0)=0.12607 BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 2 14 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 15 END END STR ! Wgt=2.17%; rhoNL=3.13309; D(0)=0.16437 LONE 3 1 END BOND D 1 2 S 1 18 S 1 19 D 2 7 S 3 4 S 3 5 S 3 6 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.99%; rhoNL=3.16411; D(0)=0.16518 LONE 8 1 END BOND D 1 2 S 1 18 S 1 19 D 2 7 S 3 4 S 3 5 S 3 6 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.80%; rhoNL=2.81854; D(0)=0.15591 LONE 2 1 3 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 5 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.74%; rhoNL=2.50592; D(0)=0.14701 LONE 16 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.62%; rhoNL=2.81687; D(0)=0.15586 LONE 1 1 2 1 END BOND S 1 2 S 1 17 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.47%; rhoNL=2.56520; D(0)=0.14874 LONE 4 1 END BOND S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 5 S 3 6 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.45%; rhoNL=2.84317; D(0)=0.15658 LONE 7 1 END BOND D 1 2 S 1 17 S 1 18 D 2 3 S 3 4 S 3 5 S 7 8 S 7 12 S 7 16 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.35%; rhoNL=2.98819; D(0)=0.16053 LONE 1 1 END BOND S 1 17 S 1 18 S 1 19 S 2 3 T 2 7 S 3 4 S 3 5 S 3 6 S 7 8 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 S 12 15 END END STR ! Wgt=1.31%; rhoNL=2.51487; D(0)=0.14727 LONE 16 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 S 7 8 D 7 12 S 8 9 S 8 10 S 8 11 S 12 13 S 12 14 END END STR ! Wgt=1.15%; rhoNL=2.44734; D(0)=0.14528 LONE 10 1 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 S 2 7 S 3 4 S 3 5 S 3 6 D 7 8 S 7 12 S 8 9 S 8 11 S 12 13 S 12 14 S 12 15 END END $END NBO analysis completed in 3.18 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 53760922 words (410.16 MB) Maximum scratch memory used by G16NBO was 29371 words (0.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513682/Gau-7731.EUF" Read unf file /scratch/webmo-13362/513682/Gau-7731.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H13(+1) tertiary cation in H2O NAtoms= 19 NBasis= 116 NBsUse= 116 ICharg= 1 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 NRI=1 N= 19 Recovered energy= -236.267862715 dipole= -0.978698831803 0.124073472510 -0.095570431610 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C6H13(1+)\BESSELMAN\11-Aug-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\C6H13(+1) tertiary cation in H2O\\1,1\C\C ,1,1.468271283\C,2,1.467736141,1,119.0426041\H,3,1.090202084,2,113.975 9486,1,-173.3095073,0\H,3,1.09623513,2,111.3726478,1,-45.52869505,0\H, 3,1.105583203,2,105.5585404,1,67.72097183,0\C,2,1.46736281,1,121.34668 71,3,-179.9057055,0\C,7,1.531256161,2,117.3356951,1,-25.1746387,0\H,8, 1.094220869,7,111.1085652,2,-59.93334192,0\H,8,1.094015187,7,112.40954 89,2,62.0704831,0\H,8,1.093485857,7,108.6905929,2,-178.7589082,0\C,7,1 .58601314,8,111.1265064,9,-177.8655376,0\H,12,1.091740244,7,112.487977 ,8,-176.4624591,0\H,12,1.093224761,7,105.560468,8,-57.95125651,0\H,12, 1.092392329,7,111.1671446,8,60.12413239,0\H,7,1.096424666,8,110.892682 5,9,65.22766623,0\H,1,1.095965829,2,111.7150594,3,140.5894016,0\H,1,1. 104983306,2,106.1159548,3,-105.8701774,0\H,1,1.089753378,2,113.5637169 ,3,13.59927451,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-236.2678627\R MSD=7.870e-09\Dipole=0.932773,0.2122655,-0.2593398\Quadrupole=2.421624 8,-2.5216141,0.0999894,1.0528884,-0.9096329,-0.9163292\PG=C01 [X(C6H13 )]\\@ The archive entry for this job was punched. ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 3 minutes 59.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Aug 11 11:12:58 2020.