Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557329/Gau-15884.inp" -scrdir="/scratch/webmo-13362/557329/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15885. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solven t=Water) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; ------------------------------- C7H13(+1) 1-ethylcyclopentylium ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 6 B11 5 A10 4 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 5 D14 0 H 2 B17 1 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53884 B2 1.53867 B3 1.53935 B4 1.46287 B5 1.45724 B6 1.52581 B7 1.08946 B8 1.09025 B9 1.09101 B10 1.09568 B11 1.1087 B12 1.10914 B13 1.09184 B14 1.08792 B15 1.09195 B16 1.09201 B17 1.08793 B18 1.11023 B19 1.0909 A1 102.88881 A2 103.27289 A3 106.40623 A4 126.07239 A5 118.48982 A6 109.28641 A7 111.83718 A8 110.97737 A9 108.88647 A10 101.66601 A11 110.50112 A12 117.99433 A13 113.28677 A14 110.65398 A15 109.44065 A16 112.18475 A17 109.36645 A18 118.74327 D1 33.39208 D2 -26.10694 D3 -174.48521 D4 18.94774 D5 -177.12923 D6 -57.69047 D7 63.83918 D8 149.96437 D9 -102.29668 D10 84.53233 D11 -155.37851 D12 154.96774 D13 -83.53894 D14 88.48172 D15 -151.49935 D16 79.24736 D17 -160.06855 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 1.538841 3 6 0 1.499906 0.000000 1.882057 4 6 0 2.123448 0.824575 0.741498 5 6 0 1.224937 0.689546 -0.404986 6 6 0 1.462610 1.205715 -1.746863 7 6 0 2.891201 1.562081 -2.147137 8 1 0 2.889660 1.977862 -3.154140 9 1 0 3.326516 2.304767 -1.478142 10 1 0 3.528850 0.676809 -2.148368 11 1 0 0.964609 0.552107 -2.471643 12 1 0 0.820049 2.109172 -1.756607 13 1 0 2.064152 1.908607 0.968522 14 1 0 3.174412 0.652998 0.500328 15 1 0 1.717196 0.422830 2.860610 16 1 0 1.901005 -1.015278 1.855890 17 1 0 -0.481182 0.910412 1.902295 18 1 0 -0.535670 -0.853164 1.949636 19 1 0 0.195414 -1.029019 -0.368162 20 1 0 -0.899193 0.326062 -0.524600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538841 0.000000 3 C 2.406628 1.538674 0.000000 4 C 2.395574 2.413444 1.539352 0.000000 5 C 1.462859 2.398834 2.404505 1.462867 0.000000 6 C 2.577694 3.793260 3.824160 2.602674 1.457242 7 C 3.925473 4.938175 4.539846 3.078566 2.563756 8 H 4.712820 5.855437 5.586290 4.134386 3.462501 9 H 4.308429 5.047756 4.465354 2.926626 2.859588 10 H 4.186447 5.148433 4.562785 3.216879 2.889214 11 H 2.710039 4.161643 4.421094 3.426576 2.087518 12 H 2.864743 3.997632 4.260363 3.096702 2.001538 13 H 2.973473 2.868584 2.189909 1.109136 2.019138 14 H 3.279272 3.403205 2.267057 1.091845 2.149740 15 H 3.363129 2.207854 1.087918 2.194785 3.313242 16 H 2.844106 2.178332 1.091950 2.162501 2.911194 17 H 2.163125 1.092009 2.180360 2.852879 2.878049 18 H 2.194518 1.087926 2.208173 3.368281 3.320230 19 H 1.110229 2.175713 2.797153 2.895595 2.003681 20 H 1.090903 2.274346 3.413794 3.314797 2.158322 6 7 8 9 10 6 C 0.000000 7 C 1.525808 0.000000 8 H 2.147816 1.089464 0.000000 9 H 2.180430 1.090246 1.762578 0.000000 10 H 2.170322 1.091011 1.764336 1.772114 0.000000 11 H 1.095680 2.199343 2.490863 3.104427 2.587545 12 H 1.108699 2.177497 2.500726 2.529462 3.089133 13 H 2.868663 3.242132 4.205068 2.781487 3.657549 14 H 2.878477 2.813487 3.897626 2.581825 2.672412 15 H 4.680441 5.268179 6.322185 4.995635 5.332585 16 H 4.254976 4.862868 5.919182 4.916355 4.641887 17 H 4.145103 5.309947 6.170053 5.279218 5.704629 18 H 4.679338 5.861774 6.767283 6.052988 5.971162 19 H 2.915585 4.140751 4.905300 4.706377 4.146176 20 H 2.801040 4.304353 4.898809 4.762472 4.729398 11 12 13 14 15 11 H 0.000000 12 H 1.719484 0.000000 13 H 3.857956 3.002390 0.000000 14 H 3.704864 3.571725 1.740240 0.000000 15 H 5.386652 4.996731 2.430620 2.783413 0.000000 16 H 4.696922 4.897018 3.059925 2.498451 1.763917 17 H 4.620609 4.064208 2.889127 3.923664 2.447237 18 H 4.875790 4.934536 3.917785 4.258371 2.744711 19 H 2.741578 3.488006 3.729417 3.529572 3.853395 20 H 2.704779 2.766427 3.676313 4.213267 4.279544 16 17 18 19 20 16 H 0.000000 17 H 3.063536 0.000000 18 H 2.443861 1.765052 0.000000 19 H 2.802790 3.061723 2.436718 0.000000 20 H 3.912420 2.531010 2.764880 1.748966 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836635 -1.214613 0.167377 2 6 0 -2.119207 -0.441898 -0.187520 3 6 0 -1.760770 1.007444 0.184565 4 6 0 -0.255749 1.090641 -0.127837 5 6 0 0.266812 -0.270512 -0.008789 6 6 0 1.666674 -0.663697 -0.105460 7 6 0 2.737950 0.405633 0.086869 8 1 0 3.721041 -0.038285 -0.066103 9 1 0 2.625439 1.224810 -0.623713 10 1 0 2.705408 0.813652 1.098188 11 1 0 1.829692 -1.550747 0.516699 12 1 0 1.712571 -1.078651 -1.132553 13 1 0 -0.093832 1.318545 -1.201161 14 1 0 0.337238 1.838296 0.402732 15 1 0 -2.336095 1.747933 -0.367017 16 1 0 -1.919338 1.181831 1.250773 17 1 0 -2.312599 -0.531004 -1.258568 18 1 0 -2.988168 -0.821062 0.346076 19 1 0 -0.803317 -1.389156 1.263294 20 1 0 -0.672494 -2.194150 -0.283881 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6586404 1.7112143 1.3974283 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.7433825829 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. 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 -0.836635 -1.214613 0.167377 2 C 2 1.9255 1.100 -2.119207 -0.441898 -0.187520 3 C 3 1.9255 1.100 -1.760770 1.007444 0.184565 4 C 4 1.9255 1.100 -0.255749 1.090641 -0.127837 5 C 5 1.9255 1.100 0.266812 -0.270512 -0.008789 6 C 6 1.9255 1.100 1.666674 -0.663697 -0.105460 7 C 7 1.9255 1.100 2.737950 0.405633 0.086869 8 H 8 1.4430 1.100 3.721041 -0.038285 -0.066103 9 H 9 1.4430 1.100 2.625439 1.224810 -0.623713 10 H 10 1.4430 1.100 2.705408 0.813652 1.098188 11 H 11 1.4430 1.100 1.829692 -1.550747 0.516699 12 H 12 1.4430 1.100 1.712571 -1.078651 -1.132553 13 H 13 1.4430 1.100 -0.093832 1.318545 -1.201161 14 H 14 1.4430 1.100 0.337238 1.838296 0.402732 15 H 15 1.4430 1.100 -2.336095 1.747933 -0.367017 16 H 16 1.4430 1.100 -1.919338 1.181831 1.250773 17 H 17 1.4430 1.100 -2.312599 -0.531004 -1.258568 18 H 18 1.4430 1.100 -2.988168 -0.821062 0.346076 19 H 19 1.4430 1.100 -0.803317 -1.389156 1.263294 20 H 20 1.4430 1.100 -0.672494 -2.194150 -0.283881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.09D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 6151872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1432. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1432 158. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1432. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1138 448. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.452508549 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.31335 -10.22338 -10.22007 -10.21951 -10.19418 Alpha occ. eigenvalues -- -10.19377 -10.18369 -0.92107 -0.82683 -0.77168 Alpha occ. eigenvalues -- -0.74181 -0.67208 -0.62139 -0.57452 -0.53336 Alpha occ. eigenvalues -- -0.52228 -0.48954 -0.45800 -0.45220 -0.43259 Alpha occ. eigenvalues -- -0.42469 -0.39679 -0.38785 -0.38301 -0.37890 Alpha occ. eigenvalues -- -0.37504 -0.35745 Alpha virt. eigenvalues -- -0.14218 -0.00450 0.01395 0.01887 0.02310 Alpha virt. eigenvalues -- 0.03596 0.04000 0.04232 0.05023 0.05821 Alpha virt. eigenvalues -- 0.06932 0.07546 0.08641 0.08839 0.09147 Alpha virt. eigenvalues -- 0.09920 0.10839 0.10912 0.11623 0.12025 Alpha virt. eigenvalues -- 0.12613 0.13028 0.13631 0.14684 0.15273 Alpha virt. eigenvalues -- 0.15727 0.17341 0.17914 0.18045 0.18495 Alpha virt. eigenvalues -- 0.19133 0.19437 0.20467 0.21376 0.21648 Alpha virt. eigenvalues -- 0.22247 0.23055 0.23271 0.24215 0.25138 Alpha virt. eigenvalues -- 0.25714 0.25923 0.26397 0.27275 0.28161 Alpha virt. eigenvalues -- 0.28511 0.30426 0.31393 0.32690 0.37483 Alpha virt. eigenvalues -- 0.38018 0.41142 0.42197 0.42955 0.44637 Alpha virt. eigenvalues -- 0.46467 0.46900 0.47792 0.48672 0.50061 Alpha virt. eigenvalues -- 0.50781 0.51522 0.52053 0.54691 0.55757 Alpha virt. eigenvalues -- 0.56815 0.57919 0.58996 0.59490 0.60767 Alpha virt. eigenvalues -- 0.61521 0.62450 0.62820 0.63734 0.63992 Alpha virt. eigenvalues -- 0.64268 0.65110 0.67334 0.68341 0.68976 Alpha virt. eigenvalues -- 0.69730 0.70453 0.71970 0.72771 0.73606 Alpha virt. eigenvalues -- 0.77082 0.80157 0.84154 0.86729 0.88216 Alpha virt. eigenvalues -- 0.89116 0.91206 0.93630 0.94685 0.95230 Alpha virt. eigenvalues -- 0.96525 0.99118 0.99532 1.04364 1.05421 Alpha virt. eigenvalues -- 1.07932 1.11228 1.13519 1.14262 1.15791 Alpha virt. eigenvalues -- 1.18103 1.19941 1.20564 1.21452 1.23220 Alpha virt. eigenvalues -- 1.24012 1.25628 1.27176 1.31169 1.32557 Alpha virt. eigenvalues -- 1.34259 1.35616 1.37392 1.38837 1.40976 Alpha virt. eigenvalues -- 1.41407 1.42661 1.47632 1.54729 1.61832 Alpha virt. eigenvalues -- 1.65761 1.68022 1.69665 1.72209 1.74027 Alpha virt. eigenvalues -- 1.79004 1.81397 1.82182 1.83207 1.84266 Alpha virt. eigenvalues -- 1.87965 1.91571 1.93511 1.99959 2.01016 Alpha virt. eigenvalues -- 2.07930 2.10304 2.12446 2.12907 2.14779 Alpha virt. eigenvalues -- 2.16978 2.18371 2.21013 2.25938 2.27253 Alpha virt. eigenvalues -- 2.28005 2.30607 2.32182 2.33778 2.35036 Alpha virt. eigenvalues -- 2.35974 2.37809 2.38874 2.43082 2.46336 Alpha virt. eigenvalues -- 2.47313 2.49176 2.51533 2.60525 2.64409 Alpha virt. eigenvalues -- 2.67454 2.68343 2.69882 2.72199 2.73542 Alpha virt. eigenvalues -- 2.76757 2.77553 2.79420 2.82953 2.83094 Alpha virt. eigenvalues -- 2.83736 2.86194 2.90579 2.91880 2.98957 Alpha virt. eigenvalues -- 3.01504 3.11656 3.16711 3.19844 3.20957 Alpha virt. eigenvalues -- 3.23499 3.27300 3.27814 3.29239 3.31603 Alpha virt. eigenvalues -- 3.34426 3.36277 3.37804 3.39140 3.43794 Alpha virt. eigenvalues -- 3.45214 3.47098 3.47756 3.49569 3.52303 Alpha virt. eigenvalues -- 3.52614 3.53784 3.54451 3.55561 3.57585 Alpha virt. eigenvalues -- 3.57948 3.58133 3.60158 3.62899 3.65990 Alpha virt. eigenvalues -- 3.68459 3.68903 3.70594 3.72325 3.80909 Alpha virt. eigenvalues -- 3.83605 3.87796 3.91618 4.00456 4.05851 Alpha virt. eigenvalues -- 4.13627 4.17298 4.19252 4.22308 4.24235 Alpha virt. eigenvalues -- 4.26494 4.32103 4.39635 4.44654 4.48396 Alpha virt. eigenvalues -- 4.52724 4.67563 4.73255 23.72157 23.85278 Alpha virt. eigenvalues -- 23.86937 23.91273 24.03816 24.12049 24.14482 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.31335 -10.22338 -10.22007 -10.21951 -10.19418 1 1 C 1S 0.00106 -0.00117 -0.01211 0.56280 -0.00239 2 2S 0.00087 -0.00089 -0.00982 0.46289 -0.00206 3 2PX 0.00044 0.00020 0.00005 0.00011 -0.00038 4 2PY 0.00042 -0.00007 0.00014 0.00026 0.00019 5 2PZ -0.00006 0.00003 0.00006 -0.00006 -0.00011 6 3S 0.00067 -0.00086 -0.00208 0.02250 0.00054 7 3PX -0.00100 -0.00109 -0.00074 0.00123 0.00046 8 3PY -0.00117 -0.00001 -0.00155 -0.00007 -0.00044 9 3PZ 0.00006 -0.00005 -0.00020 0.00067 0.00007 10 4S 0.00471 0.00584 0.00268 -0.02046 0.01004 11 4PX -0.00153 -0.00067 0.00072 0.00026 0.00215 12 4PY 0.00024 0.00440 -0.00057 -0.00883 0.00149 13 4PZ 0.00037 -0.00010 -0.00018 0.00035 0.00061 14 5S -0.02799 0.00847 -0.01964 -0.03929 0.00524 15 5PX -0.00154 0.00158 0.00268 -0.00263 0.00110 16 5PY -0.00560 0.00013 -0.00475 -0.00590 0.00043 17 5PZ 0.00156 0.00048 0.00134 0.00025 -0.00103 18 6D 0 -0.00002 0.00013 0.00018 -0.00020 -0.00007 19 6D+1 0.00002 -0.00001 0.00003 0.00000 -0.00004 20 6D-1 0.00001 0.00004 0.00003 -0.00004 -0.00009 21 6D+2 -0.00005 -0.00002 -0.00005 -0.00022 0.00005 22 6D-2 -0.00005 -0.00005 -0.00008 0.00004 -0.00016 23 7D 0 0.00108 -0.00064 -0.00117 0.00180 0.00055 24 7D+1 -0.00008 0.00029 -0.00048 -0.00040 -0.00010 25 7D-1 0.00076 0.00010 0.00060 0.00140 0.00145 26 7D+2 -0.00076 -0.00241 0.00109 -0.00129 -0.00118 27 7D-2 -0.00217 -0.00038 -0.00121 0.00017 0.00146 28 2 C 1S -0.00003 -0.00007 -0.00012 0.00251 0.53839 29 2S 0.00003 -0.00001 -0.00007 0.00196 0.44283 30 2PX 0.00008 0.00010 0.00001 0.00035 0.00042 31 2PY -0.00004 0.00004 -0.00003 -0.00011 0.00013 32 2PZ -0.00001 -0.00000 0.00001 0.00009 0.00020 33 3S -0.00051 -0.00044 -0.00036 0.00084 0.02048 34 3PX -0.00080 -0.00072 -0.00056 -0.00042 -0.00082 35 3PY -0.00002 -0.00016 0.00012 -0.00031 -0.00048 36 3PZ 0.00014 0.00006 -0.00000 0.00005 -0.00054 37 4S -0.00061 -0.00046 -0.00277 0.01081 -0.01021 38 4PX -0.00032 0.00021 0.00050 0.00071 -0.00587 39 4PY 0.00071 -0.00008 -0.00110 -0.00016 -0.00279 40 4PZ -0.00035 -0.00035 -0.00091 0.00148 -0.00025 41 5S 0.00246 0.00246 0.00204 0.00971 -0.01308 42 5PX 0.00081 0.00119 0.00069 0.00139 -0.00158 43 5PY -0.00141 0.00024 -0.00207 0.00023 -0.00075 44 5PZ -0.00017 -0.00080 -0.00003 0.00110 0.00114 45 6D 0 0.00011 0.00007 0.00009 -0.00009 -0.00004 46 6D+1 0.00003 -0.00000 0.00004 0.00008 0.00008 47 6D-1 0.00003 0.00004 -0.00001 0.00002 0.00003 48 6D+2 -0.00002 -0.00009 -0.00014 0.00008 0.00022 49 6D-2 -0.00007 0.00003 -0.00003 -0.00005 0.00026 50 7D 0 -0.00117 -0.00051 -0.00095 0.00072 0.00208 51 7D+1 -0.00126 -0.00055 -0.00116 -0.00148 -0.00188 52 7D-1 -0.00071 -0.00058 -0.00003 -0.00045 -0.00091 53 7D+2 0.00017 0.00000 0.00120 -0.00029 0.00107 54 7D-2 0.00092 0.00002 0.00079 0.00097 0.00068 55 3 C 1S -0.00002 -0.00007 0.00243 -0.00002 0.16456 56 2S 0.00002 -0.00001 0.00189 0.00001 0.13526 57 2PX 0.00009 0.00009 0.00035 0.00005 0.00000 58 2PY 0.00003 -0.00007 -0.00005 0.00002 -0.00043 59 2PZ 0.00001 0.00002 -0.00008 -0.00000 -0.00015 60 3S -0.00033 -0.00034 0.00087 -0.00033 0.00716 61 3PX -0.00064 -0.00069 -0.00006 -0.00065 -0.00014 62 3PY 0.00023 0.00039 0.00043 0.00013 0.00056 63 3PZ -0.00015 -0.00011 -0.00006 -0.00004 0.00015 64 4S -0.00176 -0.00174 0.01058 -0.00155 0.00310 65 4PX -0.00099 -0.00025 0.00067 0.00123 -0.00161 66 4PY -0.00028 0.00022 -0.00055 0.00066 0.00249 67 4PZ 0.00027 0.00013 -0.00112 0.00062 -0.00091 68 5S 0.01416 0.00410 0.00893 -0.00093 0.00954 69 5PX 0.00262 0.00074 0.00081 0.00070 0.00100 70 5PY -0.00157 -0.00218 -0.00088 0.00133 -0.00054 71 5PZ -0.00032 0.00069 -0.00121 0.00032 -0.00200 72 6D 0 0.00010 0.00007 -0.00009 0.00007 -0.00009 73 6D+1 -0.00001 0.00003 -0.00006 -0.00005 -0.00006 74 6D-1 0.00004 0.00002 0.00004 0.00002 0.00007 75 6D+2 0.00005 -0.00009 0.00012 -0.00006 -0.00012 76 6D-2 0.00006 0.00006 -0.00005 0.00013 -0.00013 77 7D 0 -0.00118 -0.00047 0.00066 -0.00073 0.00121 78 7D+1 0.00074 0.00003 0.00096 0.00104 0.00104 79 7D-1 -0.00113 -0.00066 -0.00101 -0.00065 -0.00166 80 7D+2 -0.00074 -0.00018 -0.00107 -0.00006 0.00091 81 7D-2 -0.00061 0.00004 -0.00016 -0.00154 -0.00095 82 4 C 1S 0.00106 -0.00120 0.56280 0.01208 -0.00065 83 2S 0.00088 -0.00093 0.46286 0.01007 -0.00054 84 2PX 0.00017 0.00023 -0.00005 -0.00000 -0.00017 85 2PY -0.00059 0.00002 -0.00028 -0.00013 -0.00002 86 2PZ 0.00004 -0.00002 0.00004 -0.00004 -0.00003 87 3S 0.00041 -0.00072 0.02271 -0.00102 -0.00025 88 3PX -0.00031 -0.00104 0.00139 0.00001 0.00051 89 3PY 0.00169 0.00010 -0.00065 0.00148 0.00063 90 3PZ -0.00003 0.00006 -0.00059 0.00015 0.00028 91 4S 0.00666 0.00659 -0.01781 0.00078 0.00179 92 4PX -0.00097 -0.00328 0.00406 0.00173 0.00082 93 4PY 0.00038 -0.00326 0.00660 0.00061 -0.00150 94 4PZ -0.00011 0.00063 -0.00009 0.00049 -0.00049 95 5S -0.05248 -0.02890 -0.03970 -0.01642 -0.00858 96 5PX -0.00075 -0.00473 0.00021 0.00344 0.00431 97 5PY 0.00992 0.00711 0.00680 0.00291 0.00016 98 5PZ -0.00173 -0.00082 0.00032 -0.00101 -0.00047 99 6D 0 -0.00001 0.00011 -0.00023 0.00018 0.00005 100 6D+1 -0.00001 0.00007 -0.00003 -0.00001 0.00001 101 6D-1 0.00002 0.00003 -0.00002 0.00004 -0.00007 102 6D+2 0.00002 0.00001 -0.00015 0.00002 0.00015 103 6D-2 0.00010 0.00002 0.00014 0.00010 -0.00006 104 7D 0 0.00120 -0.00037 0.00217 -0.00118 -0.00037 105 7D+1 0.00051 -0.00051 0.00114 0.00064 0.00071 106 7D-1 0.00064 -0.00017 0.00093 0.00039 0.00104 107 7D+2 0.00161 -0.00085 -0.00110 0.00155 -0.00107 108 7D-2 0.00165 0.00217 0.00105 -0.00049 0.00082 109 5 C 1S 0.56293 -0.00117 -0.00109 -0.00113 0.00002 110 2S 0.46343 -0.00098 -0.00089 -0.00093 0.00009 111 2PX 0.00010 0.00072 -0.00009 -0.00042 -0.00008 112 2PY -0.00004 -0.00022 0.00064 -0.00047 -0.00002 113 2PZ -0.00001 -0.00006 -0.00008 0.00012 0.00003 114 3S 0.02054 0.00164 0.00066 0.00074 -0.00096 115 3PX -0.00066 -0.00201 -0.00009 0.00089 0.00087 116 3PY 0.00020 0.00061 -0.00131 0.00105 -0.00003 117 3PZ -0.00013 0.00017 0.00023 -0.00033 -0.00010 118 4S -0.00839 -0.00141 0.00707 0.00717 -0.00217 119 4PX 0.00601 0.01188 0.00088 -0.00484 0.00303 120 4PY -0.00289 -0.00275 0.00459 -0.00453 0.00148 121 4PZ -0.00008 -0.00060 -0.00130 0.00098 -0.00085 122 5S 0.08206 0.04656 0.00787 0.01596 -0.03488 123 5PX -0.00407 0.01855 -0.02599 -0.02561 -0.02187 124 5PY 0.00961 0.00997 0.01283 0.00089 0.00567 125 5PZ -0.00144 -0.00243 -0.00027 0.00241 0.00105 126 6D 0 -0.00085 -0.00007 -0.00005 -0.00003 0.00015 127 6D+1 -0.00010 0.00001 0.00009 -0.00002 -0.00003 128 6D-1 -0.00012 0.00000 0.00007 0.00006 0.00004 129 6D+2 0.00019 0.00030 -0.00021 0.00004 -0.00013 130 6D-2 -0.00008 -0.00019 -0.00016 0.00022 0.00010 131 7D 0 0.00042 0.00125 0.00079 0.00055 -0.00108 132 7D+1 -0.00016 0.00043 -0.00122 0.00079 0.00041 133 7D-1 -0.00001 -0.00021 0.00012 0.00001 0.00033 134 7D+2 -0.00021 -0.00478 0.00403 -0.00037 0.00079 135 7D-2 -0.00042 0.00314 0.00342 -0.00461 -0.00104 136 6 C 1S 0.00114 0.56295 0.00116 0.00118 0.00007 137 2S 0.00094 0.46300 0.00103 0.00105 0.00012 138 2PX -0.00061 -0.00018 -0.00007 -0.00014 -0.00011 139 2PY 0.00021 0.00032 0.00020 -0.00012 0.00003 140 2PZ 0.00002 0.00003 -0.00012 -0.00000 0.00002 141 3S 0.00079 0.02222 -0.00054 -0.00062 -0.00044 142 3PX 0.00155 -0.00178 0.00059 0.00103 0.00093 143 3PY -0.00079 -0.00143 -0.00105 0.00027 -0.00026 144 3PZ 0.00003 -0.00045 0.00053 -0.00003 -0.00006 145 4S -0.00369 -0.01965 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2S 0.00125 0.00000 -0.00000 0.00000 -0.00005 258 3S 0.00186 0.00001 -0.00000 0.00004 -0.00052 259 4PX -0.00001 0.00000 0.00000 -0.00000 -0.00000 260 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 261 4PZ 0.00003 0.00000 0.00000 -0.00000 -0.00000 262 20 H 1S -0.00029 -0.00000 -0.00000 -0.00000 0.00000 263 2S -0.00141 -0.00001 -0.00001 -0.00001 0.00000 264 3S -0.00124 -0.00002 -0.00003 -0.00002 0.00000 265 4PX -0.00003 0.00000 0.00000 -0.00000 -0.00000 266 4PY -0.00006 0.00000 -0.00000 -0.00000 -0.00000 267 4PZ -0.00001 0.00000 0.00000 -0.00000 0.00000 251 252 253 254 255 251 2S 0.17419 252 3S 0.03636 0.01772 253 4PX 0.00000 0.00000 0.00128 254 4PY 0.00000 0.00000 0.00000 0.00045 255 4PZ 0.00000 0.00000 0.00000 0.00000 0.00054 256 19 H 1S -0.00004 -0.00043 -0.00000 0.00000 0.00000 257 2S -0.00079 -0.00205 -0.00004 0.00000 0.00000 258 3S -0.00260 -0.00244 -0.00011 0.00001 -0.00000 259 4PX -0.00001 -0.00004 0.00000 0.00000 0.00000 260 4PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 261 4PZ -0.00001 -0.00003 -0.00000 0.00000 0.00000 262 20 H 1S 0.00000 0.00001 -0.00000 -0.00000 0.00000 263 2S 0.00007 0.00012 -0.00000 -0.00000 0.00000 264 3S 0.00004 0.00027 -0.00001 -0.00002 -0.00000 265 4PX -0.00000 -0.00002 0.00000 0.00000 -0.00000 266 4PY 0.00000 0.00000 0.00000 -0.00000 0.00000 267 4PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 256 257 258 259 260 256 19 H 1S 0.07784 257 2S 0.07862 0.16052 258 3S 0.00657 0.02186 0.01132 259 4PX 0.00000 0.00000 0.00000 0.00027 260 4PY 0.00000 0.00000 0.00000 -0.00000 0.00035 261 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 262 20 H 1S -0.00000 -0.00043 -0.00121 0.00000 0.00004 263 2S -0.00044 -0.00374 -0.00479 0.00001 0.00035 264 3S -0.00179 -0.00642 -0.00166 0.00000 0.00011 265 4PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 266 4PY -0.00001 -0.00016 -0.00013 0.00000 0.00001 267 4PZ 0.00008 0.00065 0.00006 0.00000 0.00001 261 262 263 264 265 261 4PZ 0.00147 262 20 H 1S 0.00002 0.08118 263 2S 0.00014 0.08101 0.16269 264 3S -0.00020 0.00787 0.02399 0.01168 265 4PX 0.00000 0.00000 0.00000 0.00000 0.00031 266 4PY 0.00001 0.00000 0.00000 0.00000 -0.00000 267 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 266 267 266 4PY 0.00155 267 4PZ -0.00000 0.00049 Gross orbital populations: 1 1 1 C 1S 1.10319 2 2S 0.88516 3 2PX 0.21356 4 2PY 0.22863 5 2PZ 0.21598 6 3S 0.75856 7 3PX 0.50508 8 3PY 0.51332 9 3PZ 0.49457 10 4S 0.42376 11 4PX 0.20510 12 4PY 0.24758 13 4PZ 0.30401 14 5S 0.27252 15 5PX -0.01964 16 5PY 0.03315 17 5PZ 0.01360 18 6D 0 0.00381 19 6D+1 0.00112 20 6D-1 0.00132 21 6D+2 0.00298 22 6D-2 0.00495 23 7D 0 0.01346 24 7D+1 0.01580 25 7D-1 0.00436 26 7D+2 0.02712 27 7D-2 0.02042 28 2 C 1S 1.10321 29 2S 0.88538 30 2PX 0.21537 31 2PY 0.20611 32 2PZ 0.22910 33 3S 0.75008 34 3PX 0.49315 35 3PY 0.49000 36 3PZ 0.50173 37 4S 0.41524 38 4PX 0.25148 39 4PY 0.22724 40 4PZ 0.28914 41 5S 0.09585 42 5PX -0.00826 43 5PY -0.03123 44 5PZ -0.00148 45 6D 0 0.00387 46 6D+1 0.00222 47 6D-1 0.00150 48 6D+2 0.00292 49 6D-2 0.00339 50 7D 0 0.01468 51 7D+1 0.00768 52 7D-1 0.01487 53 7D+2 0.01871 54 7D-2 0.02080 55 3 C 1S 1.10321 56 2S 0.88537 57 2PX 0.20382 58 2PY 0.21757 59 2PZ 0.22941 60 3S 0.75005 61 3PX 0.48122 62 3PY 0.50242 63 3PZ 0.50216 64 4S 0.41568 65 4PX 0.22577 66 4PY 0.25254 67 4PZ 0.29279 68 5S 0.11422 69 5PX -0.01682 70 5PY -0.02208 71 5PZ -0.00098 72 6D 0 0.00380 73 6D+1 0.00162 74 6D-1 0.00213 75 6D+2 0.00389 76 6D-2 0.00241 77 7D 0 0.01401 78 7D+1 0.01232 79 7D-1 0.01035 80 7D+2 0.01724 81 7D-2 0.02266 82 4 C 1S 1.10319 83 2S 0.88512 84 2PX 0.22213 85 2PY 0.21982 86 2PZ 0.21682 87 3S 0.75778 88 3PX 0.52097 89 3PY 0.49872 90 3PZ 0.49503 91 4S 0.42095 92 4PX 0.25313 93 4PY 0.20616 94 4PZ 0.30275 95 5S 0.37205 96 5PX 0.00075 97 5PY 0.04735 98 5PZ 0.01883 99 6D 0 0.00356 100 6D+1 0.00188 101 6D-1 0.00082 102 6D+2 0.00376 103 6D-2 0.00401 104 7D 0 0.01252 105 7D+1 0.01716 106 7D-1 0.00387 107 7D+2 0.01884 108 7D-2 0.02909 109 5 C 1S 1.10393 110 2S 0.88473 111 2PX 0.26023 112 2PY 0.25605 113 2PZ 0.07291 114 3S 0.84524 115 3PX 0.58259 116 3PY 0.57000 117 3PZ 0.20022 118 4S 0.39226 119 4PX 0.12675 120 4PY 0.16426 121 4PZ 0.14351 122 5S -0.54211 123 5PX -0.17573 124 5PY -0.08929 125 5PZ -0.03598 126 6D 0 0.00151 127 6D+1 0.00192 128 6D-1 0.00174 129 6D+2 0.00551 130 6D-2 0.00629 131 7D 0 0.00948 132 7D+1 0.02915 133 7D-1 0.02928 134 7D+2 0.04754 135 7D-2 0.04781 136 6 C 1S 1.10316 137 2S 0.88524 138 2PX 0.21280 139 2PY 0.22704 140 2PZ 0.21890 141 3S 0.75375 142 3PX 0.50300 143 3PY 0.51980 144 3PZ 0.50038 145 4S 0.41664 146 4PX 0.16666 147 4PY 0.28974 148 4PZ 0.29229 149 5S 0.12835 150 5PX -0.02101 151 5PY -0.02651 152 5PZ 0.01322 153 6D 0 0.00308 154 6D+1 0.00069 155 6D-1 0.00279 156 6D+2 0.00457 157 6D-2 0.00335 158 7D 0 0.00994 159 7D+1 0.01337 160 7D-1 0.01512 161 7D+2 0.03417 162 7D-2 0.01856 163 7 C 1S 1.10312 164 2S 0.88549 165 2PX 0.21644 166 2PY 0.21746 167 2PZ 0.22793 168 3S 0.74239 169 3PX 0.49194 170 3PY 0.48912 171 3PZ 0.49940 172 4S 0.46731 173 4PX 0.28925 174 4PY 0.27840 175 4PZ 0.32181 176 5S 0.17617 177 5PX 0.00314 178 5PY -0.00936 179 5PZ 0.01034 180 6D 0 0.00298 181 6D+1 0.00051 182 6D-1 0.00326 183 6D+2 0.00194 184 6D-2 0.00330 185 7D 0 0.00594 186 7D+1 0.00499 187 7D-1 0.01254 188 7D+2 0.01172 189 7D-2 0.00922 190 8 H 1S 0.27851 191 2S 0.48724 192 3S 0.06039 193 4PX 0.01398 194 4PY 0.00585 195 4PZ 0.00532 196 9 H 1S 0.27865 197 2S 0.49173 198 3S 0.05567 199 4PX 0.00465 200 4PY 0.01117 201 4PZ 0.00919 202 10 H 1S 0.27826 203 2S 0.48774 204 3S 0.05300 205 4PX 0.00456 206 4PY 0.00634 207 4PZ 0.01386 208 11 H 1S 0.27164 209 2S 0.48111 210 3S 0.03151 211 4PX 0.00438 212 4PY 0.01309 213 4PZ 0.00859 214 12 H 1S 0.26164 215 2S 0.47211 216 3S 0.01852 217 4PX 0.00444 218 4PY 0.00705 219 4PZ 0.01433 220 13 H 1S 0.26069 221 2S 0.47039 222 3S 0.01398 223 4PX 0.00493 224 4PY 0.00561 225 4PZ 0.01528 226 14 H 1S 0.27151 227 2S 0.48866 228 3S 0.02315 229 4PX 0.00843 230 4PY 0.01081 231 4PZ 0.00756 232 15 H 1S 0.28004 233 2S 0.50668 234 3S 0.05048 235 4PX 0.00810 236 4PY 0.01050 237 4PZ 0.00735 238 16 H 1S 0.27986 239 2S 0.50043 240 3S 0.05056 241 4PX 0.00457 242 4PY 0.00498 243 4PZ 0.01531 244 17 H 1S 0.27986 245 2S 0.50087 246 3S 0.05163 247 4PX 0.00507 248 4PY 0.00434 249 4PZ 0.01547 250 18 H 1S 0.27998 251 2S 0.50626 252 3S 0.05078 253 4PX 0.01283 254 4PY 0.00596 255 4PZ 0.00715 256 19 H 1S 0.26087 257 2S 0.47095 258 3S 0.01571 259 4PX 0.00458 260 4PY 0.00541 261 4PZ 0.01571 262 20 H 1S 0.27273 263 2S 0.48978 264 3S 0.02716 265 4PX 0.00446 266 4PY 0.01565 267 4PZ 0.00674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818967 0.060880 0.053782 -0.040931 0.015279 -0.054449 2 C 0.060880 5.263450 0.099658 0.079117 0.001771 -0.052990 3 C 0.053782 0.099658 5.330733 0.043933 0.023416 -0.080356 4 C -0.040931 0.079117 0.043933 5.952301 0.023600 0.017877 5 C 0.015279 0.001771 0.023416 0.023600 5.319249 -0.545869 6 C -0.054449 -0.052990 -0.080356 0.017877 -0.545869 6.396119 7 C -0.021266 -0.005672 0.005188 -0.081250 0.187431 -0.095017 8 H -0.000223 0.000332 0.000214 0.004464 0.013412 -0.021632 9 H 0.004056 -0.002026 0.005325 0.000167 -0.024089 -0.021555 10 H -0.000586 0.001293 -0.004428 -0.015599 0.014710 -0.074172 11 H 0.006187 0.003049 0.001550 0.011732 -0.055188 0.415819 12 H -0.027379 -0.003161 0.000671 -0.018777 0.032471 0.357492 13 H -0.025094 0.016758 -0.026935 0.363010 -0.041108 0.060824 14 H 0.013637 0.003952 -0.019419 0.418413 -0.034024 -0.034621 15 H 0.032741 -0.050799 0.422919 -0.010718 -0.018067 -0.006578 16 H -0.026916 -0.042463 0.454409 -0.092743 0.036506 0.021062 17 H -0.085934 0.466135 -0.057503 -0.023554 0.035056 0.017233 18 H -0.011976 0.420571 -0.047371 0.028352 -0.016119 -0.002499 19 H 0.361562 -0.032328 0.012542 -0.035790 0.009179 0.018098 20 H 0.421140 -0.024773 0.008452 0.013433 -0.037829 -0.025693 7 8 9 10 11 12 1 C -0.021266 -0.000223 0.004056 -0.000586 0.006187 -0.027379 2 C -0.005672 0.000332 -0.002026 0.001293 0.003049 -0.003161 3 C 0.005188 0.000214 0.005325 -0.004428 0.001550 0.000671 4 C -0.081250 0.004464 0.000167 -0.015599 0.011732 -0.018777 5 C 0.187431 0.013412 -0.024089 0.014710 -0.055188 0.032471 6 C -0.095017 -0.021632 -0.021555 -0.074172 0.415819 0.357492 7 C 5.301888 0.383259 0.412408 0.451641 -0.045747 -0.013974 8 H 0.383259 0.526122 -0.023023 -0.022197 -0.004833 -0.004656 9 H 0.412408 -0.023023 0.530753 -0.029915 0.005462 -0.004860 10 H 0.451641 -0.022197 -0.029915 0.518882 -0.002884 0.005320 11 H -0.045747 -0.004833 0.005462 -0.002884 0.494899 -0.020159 12 H -0.013974 -0.004656 -0.004860 0.005320 -0.020159 0.476084 13 H -0.015144 -0.000048 0.000885 -0.000162 0.000252 -0.002659 14 H 0.006517 0.000124 -0.002539 0.001595 -0.000635 0.000678 15 H 0.000589 -0.000000 -0.000005 0.000003 0.000007 0.000028 16 H -0.001873 -0.000002 0.000007 0.000016 0.000041 -0.000025 17 H -0.000631 -0.000001 -0.000000 0.000003 -0.000007 0.000271 18 H 0.000275 -0.000001 0.000000 -0.000000 -0.000033 0.000002 19 H -0.003889 0.000002 -0.000027 0.000236 -0.001166 0.001443 20 H 0.002035 -0.000016 0.000024 -0.000011 0.001977 -0.000713 13 14 15 16 17 18 1 C -0.025094 0.013637 0.032741 -0.026916 -0.085934 -0.011976 2 C 0.016758 0.003952 -0.050799 -0.042463 0.466135 0.420571 3 C -0.026935 -0.019419 0.422919 0.454409 -0.057503 -0.047371 4 C 0.363010 0.418413 -0.010718 -0.092743 -0.023554 0.028352 5 C -0.041108 -0.034024 -0.018067 0.036506 0.035056 -0.016119 6 C 0.060824 -0.034621 -0.006578 0.021062 0.017233 -0.002499 7 C -0.015144 0.006517 0.000589 -0.001873 -0.000631 0.000275 8 H -0.000048 0.000124 -0.000000 -0.000002 -0.000001 -0.000001 9 H 0.000885 -0.002539 -0.000005 0.000007 -0.000000 0.000000 10 H -0.000162 0.001595 0.000003 0.000016 0.000003 -0.000000 11 H 0.000252 -0.000635 0.000007 0.000041 -0.000007 -0.000033 12 H -0.002659 0.000678 0.000028 -0.000025 0.000271 0.000002 13 H 0.463296 -0.019255 -0.009517 0.004941 0.001338 -0.000267 14 H -0.019255 0.482013 0.000722 -0.005915 -0.000248 -0.000116 15 H -0.009517 0.000722 0.543689 -0.034457 -0.008201 0.001159 16 H 0.004941 -0.005915 -0.034457 0.544448 0.005824 -0.008479 17 H 0.001338 -0.000248 -0.008201 0.005824 0.541920 -0.034451 18 H -0.000267 -0.000116 0.001159 -0.008479 -0.034451 0.542602 19 H 0.000483 -0.000784 -0.000230 0.001596 0.005031 -0.009154 20 H -0.000725 0.000030 -0.000140 -0.000266 -0.005039 0.000458 19 20 1 C 0.361562 0.421140 2 C -0.032328 -0.024773 3 C 0.012542 0.008452 4 C -0.035790 0.013433 5 C 0.009179 -0.037829 6 C 0.018098 -0.025693 7 C -0.003889 0.002035 8 H 0.000002 -0.000016 9 H -0.000027 0.000024 10 H 0.000236 -0.000011 11 H -0.001166 0.001977 12 H 0.001443 -0.000713 13 H 0.000483 -0.000725 14 H -0.000784 0.000030 15 H -0.000230 -0.000140 16 H 0.001596 -0.000266 17 H 0.005031 -0.005039 18 H -0.009154 0.000458 19 H 0.465879 -0.019457 20 H -0.019457 0.483634 Mulliken charges: 1 1 C -0.493479 2 C -0.202754 3 C -0.226778 4 C -0.637038 5 C 1.060213 6 C -0.289095 7 C -0.466766 8 H 0.148700 9 H 0.148952 10 H 0.156255 11 H 0.189679 12 H 0.221903 13 H 0.229127 14 H 0.189874 15 H 0.136856 16 H 0.144292 17 H 0.142760 18 H 0.137047 19 H 0.226774 20 H 0.183480 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083225 2 C 0.077053 3 C 0.054370 4 C -0.218038 5 C 1.060213 6 C 0.122487 7 C -0.012858 Electronic spatial extent (au): = 909.0105 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8786 Y= -1.1189 Z= -0.2644 Tot= 1.4469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5831 YY= -35.8147 ZZ= -39.2430 XY= -0.8699 XZ= -0.8400 YZ= -0.7896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2972 YY= 0.0656 ZZ= -3.3628 XY= -0.8699 XZ= -0.8400 YZ= -0.7896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0209 YYY= -4.0703 ZZZ= -0.6456 XYY= 0.1544 XXY= -3.7623 XXZ= -0.3064 XZZ= -0.2273 YZZ= -0.8462 YYZ= -0.4866 XYZ= 1.7442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -790.3752 YYYY= -253.0408 ZZZZ= -79.7426 XXXY= -8.4963 XXXZ= -4.7896 YYYX= -2.0473 YYYZ= -1.7098 ZZZX= -2.2822 ZZZY= -1.9163 XXYY= -177.9309 XXZZ= -150.7514 YYZZ= -53.1915 XXYZ= -1.2916 YYXZ= 0.1971 ZZXY= -0.4608 N-N= 3.127433825829D+02 E-N=-1.249482374888D+03 KE= 2.730495029489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.313350 15.958750 2 O -10.223378 15.953604 3 O -10.220070 15.952582 4 O -10.219513 15.952861 5 O -10.194180 15.954942 6 O -10.193771 15.956822 7 O -10.183692 15.954978 8 O -0.921068 1.395210 9 O -0.826828 1.383320 10 O -0.771683 1.423579 11 O -0.741814 1.472769 12 O -0.672075 1.398451 13 O -0.621392 1.321450 14 O -0.574518 1.293708 15 O -0.533357 0.993539 16 O -0.522275 1.061950 17 O -0.489541 0.981841 18 O -0.457998 1.031122 19 O -0.452199 1.210054 20 O -0.432589 1.172081 21 O -0.424690 1.157402 22 O -0.396790 1.373424 23 O -0.387849 1.208026 24 O -0.383005 1.156098 25 O -0.378899 1.339204 26 O -0.375039 1.338465 27 O -0.357446 1.128518 28 V -0.142178 1.354162 29 V -0.004498 0.409922 30 V 0.013949 0.366391 31 V 0.018870 0.343438 32 V 0.023097 0.335965 33 V 0.035960 0.331274 34 V 0.040002 0.318457 35 V 0.042315 0.300214 36 V 0.050227 0.296198 37 V 0.058207 0.314063 38 V 0.069318 0.367609 39 V 0.075460 0.332236 40 V 0.086410 0.262307 41 V 0.088391 0.308200 42 V 0.091472 0.325115 43 V 0.099203 0.417761 44 V 0.108389 0.496028 45 V 0.109118 0.458137 46 V 0.116232 0.642228 47 V 0.120249 0.633731 48 V 0.126126 0.401238 49 V 0.130280 0.467073 50 V 0.136308 0.571392 51 V 0.146839 0.717464 52 V 0.152735 0.972100 53 V 0.157270 0.596648 54 V 0.173411 0.698730 55 V 0.179139 0.653898 56 V 0.180450 0.717886 57 V 0.184951 0.715190 58 V 0.191328 0.596810 59 V 0.194366 0.823971 60 V 0.204667 0.738930 61 V 0.213758 0.632665 62 V 0.216483 0.804460 63 V 0.222465 1.031135 64 V 0.230553 0.945672 65 V 0.232712 0.806946 66 V 0.242151 0.826183 67 V 0.251381 0.922204 68 V 0.257139 1.015502 69 V 0.259227 0.975873 70 V 0.263966 1.026235 71 V 0.272754 0.900617 72 V 0.281606 1.074130 73 V 0.285108 1.120810 74 V 0.304260 1.041112 75 V 0.313931 1.234976 76 V 0.326896 1.263957 77 V 0.374833 0.936865 78 V 0.380182 0.886503 79 V 0.411424 1.010662 80 V 0.421974 0.970278 81 V 0.429549 0.986722 82 V 0.446369 1.096278 83 V 0.464670 1.043253 84 V 0.468998 1.077338 85 V 0.477917 1.412638 86 V 0.486724 1.259799 87 V 0.500606 1.329540 88 V 0.507807 1.546543 89 V 0.515219 1.700727 90 V 0.520531 1.706183 91 V 0.546906 1.694751 92 V 0.557570 1.501777 93 V 0.568147 1.538478 94 V 0.579194 1.439242 95 V 0.589963 1.502380 96 V 0.594899 1.807898 97 V 0.607675 1.516414 98 V 0.615207 1.712587 99 V 0.624495 1.626622 100 V 0.628201 1.612450 101 V 0.637342 1.623517 102 V 0.639918 1.654493 103 V 0.642677 1.663549 104 V 0.651101 1.711972 105 V 0.673344 1.730616 106 V 0.683411 1.781104 107 V 0.689763 1.789214 108 V 0.697301 1.830408 109 V 0.704535 1.659843 110 V 0.719703 1.797120 111 V 0.727708 1.878234 112 V 0.736055 1.813393 113 V 0.770819 1.817908 114 V 0.801574 1.643188 115 V 0.841538 1.691115 116 V 0.867295 1.571820 117 V 0.882156 1.641015 118 V 0.891164 1.644704 119 V 0.912057 1.673986 120 V 0.936296 1.660131 121 V 0.946847 1.603617 122 V 0.952302 1.880723 123 V 0.965249 1.650435 124 V 0.991180 1.727389 125 V 0.995323 1.752771 126 V 1.043640 1.805353 127 V 1.054214 1.811954 128 V 1.079319 1.849695 129 V 1.112278 1.918780 130 V 1.135195 2.060043 131 V 1.142617 1.933189 132 V 1.157909 1.942349 133 V 1.181029 2.028033 134 V 1.199408 1.952603 135 V 1.205639 2.079869 136 V 1.214520 2.114428 137 V 1.232200 2.166532 138 V 1.240123 2.135526 139 V 1.256276 2.084703 140 V 1.271760 2.274349 141 V 1.311692 2.135105 142 V 1.325575 2.180976 143 V 1.342588 2.402246 144 V 1.356164 2.344547 145 V 1.373922 2.366735 146 V 1.388370 2.569562 147 V 1.409762 2.587498 148 V 1.414067 2.375102 149 V 1.426610 2.302050 150 V 1.476318 2.236896 151 V 1.547290 2.653248 152 V 1.618320 2.594226 153 V 1.657609 2.465953 154 V 1.680215 2.588974 155 V 1.696653 2.515306 156 V 1.722088 2.547996 157 V 1.740268 2.541130 158 V 1.790039 2.554419 159 V 1.813966 2.701518 160 V 1.821818 2.670958 161 V 1.832066 2.707219 162 V 1.842659 2.825110 163 V 1.879651 2.729908 164 V 1.915712 2.731439 165 V 1.935108 2.748211 166 V 1.999593 2.920586 167 V 2.010157 2.830351 168 V 2.079296 3.328747 169 V 2.103036 3.292766 170 V 2.124463 3.535483 171 V 2.129074 3.517302 172 V 2.147791 3.644830 173 V 2.169782 3.654365 174 V 2.183710 3.755614 175 V 2.210131 3.539785 176 V 2.259377 3.839248 177 V 2.272533 3.547140 178 V 2.280050 3.984611 179 V 2.306067 3.889831 180 V 2.321819 3.857833 181 V 2.337784 4.077264 182 V 2.350361 4.081848 183 V 2.359740 3.536745 184 V 2.378088 3.811353 185 V 2.388742 4.006213 186 V 2.430824 3.363874 187 V 2.463362 3.558667 188 V 2.473128 3.614287 189 V 2.491762 3.905240 190 V 2.515332 3.745857 191 V 2.605252 3.640354 192 V 2.644093 4.007483 193 V 2.674538 4.082753 194 V 2.683426 4.229138 195 V 2.698824 4.126410 196 V 2.721989 4.261271 197 V 2.735418 4.248549 198 V 2.767573 4.812307 199 V 2.775535 4.546503 200 V 2.794199 5.241537 201 V 2.829533 4.907359 202 V 2.830942 4.842709 203 V 2.837359 5.021699 204 V 2.861941 4.798305 205 V 2.905793 5.441855 206 V 2.918799 5.047453 207 V 2.989570 5.702404 208 V 3.015036 5.491371 209 V 3.116558 5.518209 210 V 3.167105 6.023321 211 V 3.198436 5.673252 212 V 3.209572 6.022649 213 V 3.234995 6.014432 214 V 3.273001 5.815691 215 V 3.278138 5.752658 216 V 3.292391 5.989952 217 V 3.316029 5.864892 218 V 3.344261 5.786554 219 V 3.362771 5.721667 220 V 3.378043 5.385443 221 V 3.391403 5.426694 222 V 3.437940 5.502506 223 V 3.452139 5.399978 224 V 3.470978 5.398832 225 V 3.477560 5.480184 226 V 3.495690 5.565943 227 V 3.523025 5.867036 228 V 3.526143 5.600887 229 V 3.537843 5.701658 230 V 3.544506 5.467573 231 V 3.555610 5.603025 232 V 3.575850 5.891590 233 V 3.579485 5.829483 234 V 3.581331 5.842857 235 V 3.601584 5.717597 236 V 3.628995 5.837685 237 V 3.659900 5.541334 238 V 3.684586 5.793812 239 V 3.689027 5.912869 240 V 3.705937 5.839609 241 V 3.723252 5.629094 242 V 3.809093 5.743846 243 V 3.836048 5.894664 244 V 3.877964 5.963694 245 V 3.916184 5.866980 246 V 4.004559 6.010137 247 V 4.058515 6.258873 248 V 4.136265 6.066479 249 V 4.172983 6.233446 250 V 4.192517 6.232017 251 V 4.223078 6.297393 252 V 4.242352 6.363689 253 V 4.264945 6.280293 254 V 4.321035 6.508863 255 V 4.396346 7.016534 256 V 4.446539 7.116636 257 V 4.483956 7.281773 258 V 4.527240 7.331415 259 V 4.675628 7.630031 260 V 4.732554 7.777833 261 V 23.721566 60.294707 262 V 23.852777 60.276045 263 V 23.869373 60.311392 264 V 23.912729 60.327685 265 V 24.038157 60.422671 266 V 24.120490 60.470187 267 V 24.144822 60.478508 Total kinetic energy from orbitals= 2.730495029489D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557329/Gau-15885.EIn" output file "/scratch/webmo-13362/557329/Gau-15885.EOu" message file "/scratch/webmo-13362/557329/Gau-15885.EMs" fchk file "/scratch/webmo-13362/557329/Gau-15885.EFC" mat. el file "/scratch/webmo-13362/557329/Gau-15885.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557329/Gau-15885.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 101 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 101 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 101 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 176 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 176 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 303 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 40 to matrix element file. Write BOND TYPES from file 0 offset 0 length 40 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 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 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 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 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 60 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 35778 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 35778 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 35778 length 35778 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 35778 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 71289 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 107334 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 267 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 71289 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 35778 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 35778 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 35778 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 35778 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: C7H13(+1) 1-ethylcyclopentylium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99998 -10.21940 2 C 1 s Val( 2s) 1.04480 -0.19957 3 C 1 s Ryd( 3s) 0.00095 1.21378 4 C 1 s Ryd( 4s) 0.00010 7.56594 5 C 1 s Ryd( 5s) 0.00000 15.80460 6 C 1 px Val( 2p) 1.06139 -0.11813 7 C 1 px Ryd( 4p) 0.00308 0.65042 8 C 1 px Ryd( 3p) 0.00027 0.64502 9 C 1 px Ryd( 5p) 0.00010 2.94011 10 C 1 py Val( 2p) 1.18756 -0.13824 11 C 1 py Ryd( 4p) 0.00456 0.68461 12 C 1 py Ryd( 3p) 0.00034 0.53452 13 C 1 py Ryd( 5p) 0.00004 3.28474 14 C 1 pz Val( 2p) 1.18920 -0.15396 15 C 1 pz Ryd( 4p) 0.00128 0.58771 16 C 1 pz Ryd( 3p) 0.00009 0.43043 17 C 1 pz Ryd( 5p) 0.00004 3.12625 18 C 1 dxy Ryd( 3d) 0.00245 1.63917 19 C 1 dxy Ryd( 4d) 0.00009 3.60543 20 C 1 dxz Ryd( 3d) 0.00062 1.27697 21 C 1 dxz Ryd( 4d) 0.00009 3.21535 22 C 1 dyz Ryd( 3d) 0.00087 1.38555 23 C 1 dyz Ryd( 4d) 0.00016 3.41264 24 C 1 dx2y2 Ryd( 3d) 0.00054 1.49900 25 C 1 dx2y2 Ryd( 4d) 0.00033 3.60230 26 C 1 dz2 Ryd( 3d) 0.00259 1.54230 27 C 1 dz2 Ryd( 4d) 0.00003 3.63698 28 C 2 s Cor( 1s) 1.99999 -10.19405 29 C 2 s Val( 2s) 1.03979 -0.17700 30 C 2 s Ryd( 3s) 0.00059 1.09745 31 C 2 s Ryd( 4s) 0.00013 4.38434 32 C 2 s Ryd( 5s) 0.00000 19.78161 33 C 2 px Val( 2p) 1.10203 -0.09696 34 C 2 px Ryd( 4p) 0.00334 0.64598 35 C 2 px Ryd( 3p) 0.00022 0.32234 36 C 2 px Ryd( 5p) 0.00005 3.29606 37 C 2 py Val( 2p) 1.02187 -0.08317 38 C 2 py Ryd( 4p) 0.00179 0.61144 39 C 2 py Ryd( 3p) 0.00021 0.29797 40 C 2 py Ryd( 5p) 0.00010 3.16665 41 C 2 pz Val( 2p) 1.20150 -0.10639 42 C 2 pz Ryd( 4p) 0.00246 0.69653 43 C 2 pz Ryd( 3p) 0.00007 0.28489 44 C 2 pz Ryd( 5p) 0.00004 3.32160 45 C 2 dxy Ryd( 3d) 0.00095 1.60411 46 C 2 dxy Ryd( 4d) 0.00016 3.46458 47 C 2 dxz Ryd( 3d) 0.00078 1.59837 48 C 2 dxz Ryd( 4d) 0.00024 3.38223 49 C 2 dyz Ryd( 3d) 0.00040 1.52020 50 C 2 dyz Ryd( 4d) 0.00013 3.20443 51 C 2 dx2y2 Ryd( 3d) 0.00072 1.60790 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.45815 53 C 2 dz2 Ryd( 3d) 0.00194 1.65109 54 C 2 dz2 Ryd( 4d) 0.00007 3.55197 55 C 3 s Cor( 1s) 1.99999 -10.19371 56 C 3 s Val( 2s) 1.03933 -0.17680 57 C 3 s Ryd( 3s) 0.00062 1.11688 58 C 3 s Ryd( 4s) 0.00013 3.96665 59 C 3 s Ryd( 5s) 0.00000 20.61878 60 C 3 px Val( 2p) 1.02656 -0.08596 61 C 3 px Ryd( 4p) 0.00223 0.62286 62 C 3 px Ryd( 3p) 0.00020 0.32771 63 C 3 px Ryd( 5p) 0.00008 3.22663 64 C 3 py Val( 2p) 1.09707 -0.09340 65 C 3 py Ryd( 4p) 0.00286 0.64194 66 C 3 py Ryd( 3p) 0.00021 0.31607 67 C 3 py Ryd( 5p) 0.00006 3.25830 68 C 3 pz Val( 2p) 1.20444 -0.10641 69 C 3 pz Ryd( 4p) 0.00256 0.70402 70 C 3 pz Ryd( 3p) 0.00006 0.28155 71 C 3 pz Ryd( 5p) 0.00003 3.33026 72 C 3 dxy Ryd( 3d) 0.00035 1.58069 73 C 3 dxy Ryd( 4d) 0.00028 3.41266 74 C 3 dxz Ryd( 3d) 0.00039 1.54871 75 C 3 dxz Ryd( 4d) 0.00018 3.26001 76 C 3 dyz Ryd( 3d) 0.00074 1.57775 77 C 3 dyz Ryd( 4d) 0.00021 3.32803 78 C 3 dx2y2 Ryd( 3d) 0.00128 1.64866 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.52264 80 C 3 dz2 Ryd( 3d) 0.00194 1.65249 81 C 3 dz2 Ryd( 4d) 0.00007 3.54303 82 C 4 s Cor( 1s) 1.99998 -10.21995 83 C 4 s Val( 2s) 1.04540 -0.19911 84 C 4 s Ryd( 3s) 0.00089 1.24662 85 C 4 s Ryd( 4s) 0.00015 10.41976 86 C 4 s Ryd( 5s) 0.00001 11.84075 87 C 4 px Val( 2p) 1.11244 -0.12212 88 C 4 px Ryd( 4p) 0.00335 0.69952 89 C 4 px Ryd( 3p) 0.00027 0.66941 90 C 4 px Ryd( 5p) 0.00010 3.01653 91 C 4 py Val( 2p) 1.13844 -0.13708 92 C 4 py Ryd( 4p) 0.00281 0.61200 93 C 4 py Ryd( 3p) 0.00040 0.67080 94 C 4 py Ryd( 5p) 0.00005 3.19154 95 C 4 pz Val( 2p) 1.20056 -0.15445 96 C 4 pz Ryd( 4p) 0.00158 0.60326 97 C 4 pz Ryd( 3p) 0.00012 0.46214 98 C 4 pz Ryd( 5p) 0.00003 3.10913 99 C 4 dxy Ryd( 3d) 0.00150 1.52961 100 C 4 dxy Ryd( 4d) 0.00024 3.62125 101 C 4 dxz Ryd( 3d) 0.00088 1.34066 102 C 4 dxz Ryd( 4d) 0.00013 3.34894 103 C 4 dyz Ryd( 3d) 0.00054 1.33308 104 C 4 dyz Ryd( 4d) 0.00013 3.35564 105 C 4 dx2y2 Ryd( 3d) 0.00149 1.58506 106 C 4 dx2y2 Ryd( 4d) 0.00018 3.55803 107 C 4 dz2 Ryd( 3d) 0.00279 1.53190 108 C 4 dz2 Ryd( 4d) 0.00004 3.62213 109 C 5 s Cor( 1s) 1.99999 -10.31327 110 C 5 s Val( 2s) 0.96258 -0.19807 111 C 5 s Ryd( 4s) 0.00091 1.07977 112 C 5 s Ryd( 3s) 0.00073 0.87174 113 C 5 s Ryd( 5s) 0.00000 22.28599 114 C 5 px Val( 2p) 1.01455 -0.07361 115 C 5 px Ryd( 3p) 0.00484 0.91332 116 C 5 px Ryd( 4p) 0.00027 1.18444 117 C 5 px Ryd( 5p) 0.00004 2.84049 118 C 5 py Val( 2p) 1.00005 -0.08540 119 C 5 py Ryd( 3p) 0.00366 0.75379 120 C 5 py Ryd( 4p) 0.00039 1.17618 121 C 5 py Ryd( 5p) 0.00002 2.90990 122 C 5 pz Val( 2p) 0.44642 -0.16641 123 C 5 pz Ryd( 3p) 0.00061 0.43697 124 C 5 pz Ryd( 4p) 0.00012 0.82758 125 C 5 pz Ryd( 5p) 0.00001 2.61314 126 C 5 dxy Ryd( 3d) 0.00090 2.23788 127 C 5 dxy Ryd( 4d) 0.00030 3.48005 128 C 5 dxz Ryd( 3d) 0.00032 2.03228 129 C 5 dxz Ryd( 4d) 0.00009 2.77361 130 C 5 dyz Ryd( 3d) 0.00042 2.01593 131 C 5 dyz Ryd( 4d) 0.00006 2.67857 132 C 5 dx2y2 Ryd( 3d) 0.00076 2.21749 133 C 5 dx2y2 Ryd( 4d) 0.00034 3.49916 134 C 5 dz2 Ryd( 3d) 0.00091 2.15312 135 C 5 dz2 Ryd( 4d) 0.00037 2.92725 136 C 6 s Cor( 1s) 1.99998 -10.22327 137 C 6 s Val( 2s) 1.03616 -0.20266 138 C 6 s Ryd( 3s) 0.00193 1.16264 139 C 6 s Ryd( 4s) 0.00009 2.93343 140 C 6 s Ryd( 5s) 0.00001 21.38353 141 C 6 px Val( 2p) 1.07379 -0.11849 142 C 6 px Ryd( 3p) 0.00187 0.63574 143 C 6 px Ryd( 4p) 0.00036 1.33757 144 C 6 px Ryd( 5p) 0.00011 2.47586 145 C 6 py Val( 2p) 1.17906 -0.13840 146 C 6 py Ryd( 3p) 0.00516 0.59046 147 C 6 py Ryd( 4p) 0.00016 1.11377 148 C 6 py Ryd( 5p) 0.00005 2.59267 149 C 6 pz Val( 2p) 1.20321 -0.15519 150 C 6 pz Ryd( 3p) 0.00144 0.58268 151 C 6 pz Ryd( 4p) 0.00005 1.02987 152 C 6 pz Ryd( 5p) 0.00002 2.43144 153 C 6 dxy Ryd( 3d) 0.00088 1.74734 154 C 6 dxy Ryd( 4d) 0.00022 3.44602 155 C 6 dxz Ryd( 3d) 0.00039 1.43775 156 C 6 dxz Ryd( 4d) 0.00011 3.09774 157 C 6 dyz Ryd( 3d) 0.00120 1.60100 158 C 6 dyz Ryd( 4d) 0.00006 3.36185 159 C 6 dx2y2 Ryd( 3d) 0.00147 1.70361 160 C 6 dx2y2 Ryd( 4d) 0.00021 3.50117 161 C 6 dz2 Ryd( 3d) 0.00175 1.66351 162 C 6 dz2 Ryd( 4d) 0.00002 3.36750 163 C 7 s Cor( 1s) 1.99999 -10.18358 164 C 7 s Val( 2s) 1.09494 -0.19689 165 C 7 s Ryd( 3s) 0.00050 0.98102 166 C 7 s Ryd( 5s) 0.00002 16.89328 167 C 7 s Ryd( 4s) 0.00000 5.58344 168 C 7 px Val( 2p) 1.13248 -0.10396 169 C 7 px Ryd( 3p) 0.00247 0.62507 170 C 7 px Ryd( 4p) 0.00019 0.94433 171 C 7 px Ryd( 5p) 0.00002 2.88781 172 C 7 py Val( 2p) 1.12770 -0.09800 173 C 7 py Ryd( 3p) 0.00125 0.53334 174 C 7 py Ryd( 4p) 0.00005 0.91582 175 C 7 py Ryd( 5p) 0.00005 2.83437 176 C 7 pz Val( 2p) 1.21576 -0.11171 177 C 7 pz Ryd( 3p) 0.00084 0.54435 178 C 7 pz Ryd( 4p) 0.00001 0.82563 179 C 7 pz Ryd( 5p) 0.00001 2.83399 180 C 7 dxy Ryd( 3d) 0.00134 1.83688 181 C 7 dxy Ryd( 4d) 0.00001 3.24319 182 C 7 dxz Ryd( 3d) 0.00027 1.60546 183 C 7 dxz Ryd( 4d) 0.00005 2.93070 184 C 7 dyz Ryd( 3d) 0.00129 1.79267 185 C 7 dyz Ryd( 4d) 0.00003 3.18758 186 C 7 dx2y2 Ryd( 3d) 0.00036 1.68721 187 C 7 dx2y2 Ryd( 4d) 0.00008 3.04470 188 C 7 dz2 Ryd( 3d) 0.00150 1.79049 189 C 7 dz2 Ryd( 4d) 0.00002 3.18154 190 H 8 s Val( 1s) 0.77215 0.04806 191 H 8 s Ryd( 2s) 0.00038 0.43536 192 H 8 s Ryd( 3s) 0.00003 2.35940 193 H 8 px Ryd( 2p) 0.00040 2.45412 194 H 8 py Ryd( 2p) 0.00012 2.02961 195 H 8 pz Ryd( 2p) 0.00005 1.90649 196 H 9 s Val( 1s) 0.78288 0.04220 197 H 9 s Ryd( 2s) 0.00062 0.43937 198 H 9 s Ryd( 3s) 0.00005 2.32789 199 H 9 px Ryd( 2p) 0.00007 1.93951 200 H 9 py Ryd( 2p) 0.00030 2.28947 201 H 9 pz Ryd( 2p) 0.00022 2.17325 202 H 10 s Val( 1s) 0.78116 0.04245 203 H 10 s Ryd( 2s) 0.00070 0.45976 204 H 10 s Ryd( 3s) 0.00005 2.32629 205 H 10 px Ryd( 2p) 0.00006 1.93824 206 H 10 py Ryd( 2p) 0.00011 2.00444 207 H 10 pz Ryd( 2p) 0.00040 2.45721 208 H 11 s Val( 1s) 0.72572 0.02725 209 H 11 s Ryd( 2s) 0.00124 0.60483 210 H 11 s Ryd( 3s) 0.00004 2.25846 211 H 11 px Ryd( 2p) 0.00010 1.97968 212 H 11 py Ryd( 2p) 0.00042 2.30606 213 H 11 pz Ryd( 2p) 0.00019 2.11280 214 H 12 s Val( 1s) 0.68802 0.01150 215 H 12 s Ryd( 2s) 0.00109 0.84277 216 H 12 s Ryd( 3s) 0.00005 2.06718 217 H 12 px Ryd( 2p) 0.00012 1.95791 218 H 12 py Ryd( 2p) 0.00017 2.03052 219 H 12 pz Ryd( 2p) 0.00047 2.38241 220 H 13 s Val( 1s) 0.68517 0.01344 221 H 13 s Ryd( 2s) 0.00112 0.85938 222 H 13 s Ryd( 3s) 0.00003 2.04742 223 H 13 px Ryd( 2p) 0.00010 2.00943 224 H 13 py Ryd( 2p) 0.00012 1.97786 225 H 13 pz Ryd( 2p) 0.00048 2.43379 226 H 14 s Val( 1s) 0.71757 0.03898 227 H 14 s Ryd( 2s) 0.00077 0.67431 228 H 14 s Ryd( 3s) 0.00006 2.21067 229 H 14 px Ryd( 2p) 0.00019 2.16862 230 H 14 py Ryd( 2p) 0.00034 2.24436 231 H 14 pz Ryd( 2p) 0.00014 2.11002 232 H 15 s Val( 1s) 0.76985 0.05359 233 H 15 s Ryd( 2s) 0.00066 0.46019 234 H 15 s Ryd( 3s) 0.00005 2.41013 235 H 15 px Ryd( 2p) 0.00024 2.17191 236 H 15 py Ryd( 2p) 0.00033 2.29857 237 H 15 pz Ryd( 2p) 0.00017 2.13896 238 H 16 s Val( 1s) 0.78192 0.04445 239 H 16 s Ryd( 2s) 0.00105 0.53216 240 H 16 s Ryd( 3s) 0.00005 2.35373 241 H 16 px Ryd( 2p) 0.00010 2.03381 242 H 16 py Ryd( 2p) 0.00008 2.04844 243 H 16 pz Ryd( 2p) 0.00057 2.47785 244 H 17 s Val( 1s) 0.78268 0.04422 245 H 17 s Ryd( 2s) 0.00102 0.52823 246 H 17 s Ryd( 3s) 0.00004 2.34811 247 H 17 px Ryd( 2p) 0.00008 2.06863 248 H 17 py Ryd( 2p) 0.00009 2.00872 249 H 17 pz Ryd( 2p) 0.00058 2.48397 250 H 18 s Val( 1s) 0.76959 0.05362 251 H 18 s Ryd( 2s) 0.00061 0.46179 252 H 18 s Ryd( 3s) 0.00005 2.40459 253 H 18 px Ryd( 2p) 0.00043 2.39267 254 H 18 py Ryd( 2p) 0.00015 2.07839 255 H 18 pz Ryd( 2p) 0.00017 2.13196 256 H 19 s Val( 1s) 0.68911 0.00983 257 H 19 s Ryd( 2s) 0.00127 0.84936 258 H 19 s Ryd( 3s) 0.00003 2.05801 259 H 19 px Ryd( 2p) 0.00011 1.94756 260 H 19 py Ryd( 2p) 0.00010 2.01128 261 H 19 pz Ryd( 2p) 0.00051 2.44217 262 H 20 s Val( 1s) 0.72474 0.03867 263 H 20 s Ryd( 2s) 0.00097 0.60936 264 H 20 s Ryd( 3s) 0.00008 2.25109 265 H 20 px Ryd( 2p) 0.00006 2.00694 266 H 20 py Ryd( 2p) 0.00050 2.43573 267 H 20 pz Ryd( 2p) 0.00011 2.06832 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.50157 1.99998 4.48295 0.01864 6.50157 C 2 -0.37974 1.99999 4.36518 0.01457 6.37974 C 3 -0.38195 1.99999 4.36740 0.01456 6.38195 C 4 -0.51448 1.99998 4.49683 0.01767 6.51448 C 5 0.56037 1.99999 3.42359 0.01605 5.43963 C 6 -0.50976 1.99998 4.49222 0.01755 6.50976 C 7 -0.58123 1.99999 4.57088 0.01036 6.58123 H 8 0.22689 0.00000 0.77215 0.00097 0.77311 H 9 0.21587 0.00000 0.78288 0.00125 0.78413 H 10 0.21752 0.00000 0.78116 0.00132 0.78248 H 11 0.27230 0.00000 0.72572 0.00199 0.72770 H 12 0.31009 0.00000 0.68802 0.00189 0.68991 H 13 0.31298 0.00000 0.68517 0.00185 0.68702 H 14 0.28092 0.00000 0.71757 0.00150 0.71908 H 15 0.22870 0.00000 0.76985 0.00146 0.77130 H 16 0.21623 0.00000 0.78192 0.00185 0.78377 H 17 0.21550 0.00000 0.78268 0.00182 0.78450 H 18 0.22899 0.00000 0.76959 0.00141 0.77101 H 19 0.30886 0.00000 0.68911 0.00203 0.69114 H 20 0.27352 0.00000 0.72474 0.00174 0.72648 ==================================================================== * Total * 1.00000 13.99990 39.86963 0.13047 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.86963 ( 99.6741% of 40) Natural Minimal Basis 53.86953 ( 99.7584% of 54) Natural Rydberg Basis 0.13047 ( 0.2416% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.44)3d( 0.01)4p( 0.01) C 2 [core]2s( 1.04)2p( 3.33)4p( 0.01) C 3 [core]2s( 1.04)2p( 3.33)4p( 0.01) C 4 [core]2s( 1.05)2p( 3.45)3d( 0.01)4p( 0.01) C 5 [core]2s( 0.96)2p( 2.46)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.46)3p( 0.01)3d( 0.01) C 7 [core]2s( 1.09)2p( 3.48) H 8 1s( 0.77) H 9 1s( 0.78) H 10 1s( 0.78) H 11 1s( 0.73) H 12 1s( 0.69) H 13 1s( 0.69) H 14 1s( 0.72) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.78) H 18 1s( 0.77) H 19 1s( 0.69) H 20 1s( 0.72) 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 51.21220 2.78780 7 17 0 3 3 4 2 2 1.88 51.21109 2.78891 7 17 0 3 3 4 3 2 1.87 53.23463 0.76537 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.23473 ( 98.087% of 40) ================== ============================= Total Lewis 53.23463 ( 98.583% of 54) ----------------------------------------------------- Valence non-Lewis 0.69645 ( 1.290% of 54) Rydberg non-Lewis 0.06892 ( 0.128% of 54) ================== ============================= Total non-Lewis 0.76537 ( 1.417% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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. (1.99998) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99998) CR ( 1) C 6 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 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. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97293) BD ( 1) C 1- C 2 ( 52.36%) 0.7236* C 1 s( 28.37%)p 2.52( 71.50%)d 0.00( 0.13%) 0.0000 0.5325 -0.0105 0.0027 -0.0005 -0.7397 0.0139 -0.0012 -0.0012 0.3511 0.0346 0.0092 -0.0002 -0.2074 0.0099 -0.0015 -0.0014 -0.0251 -0.0010 0.0062 0.0015 -0.0156 0.0028 -0.0011 0.0065 -0.0172 0.0025 ( 47.64%) 0.6902* C 2 s( 25.77%)p 2.88( 74.10%)d 0.00( 0.13%) 0.0000 0.5076 -0.0062 0.0033 -0.0001 0.6837 -0.0127 0.0082 -0.0009 -0.4844 -0.0295 -0.0042 -0.0016 0.1941 0.0053 0.0011 0.0011 -0.0178 -0.0049 0.0148 -0.0028 -0.0041 -0.0020 0.0181 -0.0041 -0.0183 0.0031 9. (1.97826) BD ( 1) C 1- C 5 ( 50.44%) 0.7102* C 1 s( 28.86%)p 2.46( 70.92%)d 0.01( 0.22%) 0.0000 0.5372 -0.0103 -0.0005 0.0007 0.6635 -0.0205 0.0061 0.0006 0.4969 0.0117 0.0044 0.0001 -0.1459 0.0112 0.0018 -0.0026 0.0374 0.0025 -0.0048 -0.0016 -0.0121 0.0030 0.0047 0.0025 -0.0233 0.0013 ( 49.56%) 0.7040* C 5 s( 32.03%)p 2.12( 67.90%)d 0.00( 0.07%) 0.0000 0.5659 -0.0004 0.0033 -0.0002 -0.5838 0.0236 -0.0044 0.0001 -0.5775 -0.0199 -0.0015 -0.0018 0.0605 0.0002 0.0013 0.0001 0.0197 0.0043 -0.0022 -0.0007 -0.0028 0.0006 0.0033 -0.0011 -0.0147 0.0070 10. (1.87469) BD ( 1) C 1- H 19 ( 63.67%) 0.7979* C 1 s( 18.53%)p 4.39( 81.29%)d 0.01( 0.17%) 0.0000 0.4302 0.0165 -0.0015 -0.0002 -0.0212 0.0080 0.0011 -0.0009 -0.1751 0.0203 0.0022 -0.0013 0.8839 0.0063 -0.0028 0.0001 0.0013 -0.0013 0.0159 -0.0031 0.0093 -0.0063 0.0014 -0.0018 0.0363 0.0014 ( 36.33%) 0.6028* H 19 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0019 0.0000 0.0017 0.0071 -0.0251 11. (1.96004) BD ( 1) C 1- H 20 ( 63.43%) 0.7964* C 1 s( 24.15%)p 3.14( 75.77%)d 0.00( 0.07%) 0.0000 0.4914 0.0034 -0.0010 -0.0001 0.0964 0.0142 0.0028 -0.0014 -0.7722 -0.0071 0.0073 0.0014 -0.3895 -0.0108 0.0001 -0.0002 -0.0134 0.0001 -0.0101 0.0008 0.0143 0.0038 -0.0140 -0.0054 -0.0048 -0.0002 ( 36.57%) 0.6048* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0014 -0.0006 -0.0030 0.0231 0.0083 12. (1.98269) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.22%)p 2.67( 72.63%)d 0.01( 0.14%) 0.0000 0.5217 -0.0084 0.0041 -0.0002 0.1353 -0.0318 0.0043 -0.0023 0.8171 0.0119 0.0070 0.0004 0.1980 0.0055 0.0016 0.0005 0.0197 -0.0046 0.0103 -0.0047 0.0153 -0.0016 -0.0158 -0.0048 -0.0191 0.0044 ( 50.00%) 0.7071* C 3 s( 27.25%)p 2.66( 72.61%)d 0.01( 0.14%) 0.0000 0.5220 -0.0085 0.0039 -0.0002 -0.2593 -0.0334 0.0012 -0.0019 -0.7856 0.0042 -0.0081 0.0006 -0.2011 -0.0060 -0.0014 -0.0006 0.0017 0.0068 -0.0018 0.0033 0.0177 -0.0033 -0.0251 0.0011 -0.0193 0.0046 13. (1.98027) BD ( 1) C 2- H 17 ( 60.86%) 0.7801* C 2 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.10%) 0.0000 0.4779 0.0109 -0.0025 0.0000 -0.1600 -0.0187 0.0012 -0.0006 -0.0701 -0.0063 0.0008 -0.0001 -0.8600 0.0090 0.0037 -0.0005 -0.0006 0.0013 -0.0011 0.0057 0.0017 0.0019 -0.0007 0.0011 0.0301 0.0018 ( 39.14%) 0.6256* H 17 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0017 -0.0003 0.0060 0.0021 0.0256 14. (1.98297) BD ( 1) C 2- H 18 ( 61.45%) 0.7839* C 2 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 0.4904 0.0010 -0.0037 0.0002 -0.6974 0.0025 0.0083 -0.0002 -0.3005 0.0027 0.0031 0.0001 0.4264 -0.0172 -0.0018 0.0000 0.0109 0.0032 -0.0179 -0.0029 -0.0089 -0.0009 0.0087 0.0032 -0.0014 -0.0008 ( 38.55%) 0.6209* H 18 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0004 -0.0003 0.0221 0.0091 -0.0115 15. (1.97614) BD ( 1) C 3- C 4 ( 47.64%) 0.6902* C 3 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) 0.0000 0.5087 -0.0074 0.0030 0.0000 0.8356 0.0035 0.0086 0.0001 0.1060 0.0322 -0.0001 0.0019 -0.1710 -0.0044 -0.0007 -0.0012 -0.0050 0.0061 -0.0135 0.0016 0.0032 -0.0030 0.0248 0.0019 -0.0190 0.0033 ( 52.36%) 0.7236* C 4 s( 28.55%)p 2.50( 71.32%)d 0.00( 0.13%) 0.0000 0.5342 -0.0121 0.0032 -0.0008 -0.8232 -0.0036 -0.0055 -0.0012 0.0292 -0.0350 -0.0072 0.0009 0.1826 -0.0082 0.0013 0.0013 0.0153 -0.0048 -0.0110 -0.0003 -0.0098 0.0027 0.0201 0.0046 -0.0195 0.0028 16. (1.98352) BD ( 1) C 3- H 15 ( 61.44%) 0.7839* C 3 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0000 0.4901 0.0013 -0.0035 0.0002 -0.4631 0.0005 0.0054 -0.0002 0.5911 -0.0038 -0.0062 -0.0001 -0.4414 0.0171 0.0017 0.0001 -0.0128 -0.0044 0.0117 0.0020 -0.0165 -0.0023 -0.0044 -0.0009 -0.0007 -0.0007 ( 38.56%) 0.6210* H 15 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0004 -0.0003 0.0149 -0.0185 0.0118 17. (1.98014) BD ( 1) C 3- H 16 ( 60.88%) 0.7803* C 3 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 0.4767 0.0116 -0.0022 0.0000 -0.1325 -0.0133 0.0012 -0.0005 0.1410 0.0141 -0.0015 0.0003 0.8566 -0.0097 -0.0036 0.0005 0.0009 -0.0019 0.0003 -0.0042 0.0012 0.0045 0.0001 -0.0003 0.0298 0.0017 ( 39.12%) 0.6254* H 16 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0016 -0.0003 0.0049 -0.0048 -0.0254 18. (1.97761) BD ( 1) C 4- C 5 ( 50.61%) 0.7114* C 4 s( 28.82%)p 2.46( 70.95%)d 0.01( 0.23%) 0.0000 0.5368 -0.0082 -0.0003 0.0009 0.3449 -0.0188 0.0028 0.0001 -0.7607 0.0018 -0.0065 -0.0007 0.1067 -0.0121 -0.0011 0.0024 -0.0241 -0.0040 -0.0037 0.0034 -0.0101 0.0019 -0.0300 -0.0003 -0.0254 0.0018 ( 49.39%) 0.7028* C 5 s( 31.91%)p 2.13( 68.03%)d 0.00( 0.06%) 0.0000 0.5649 0.0039 -0.0008 -0.0002 -0.2360 0.0234 -0.0035 0.0011 0.7892 0.0091 0.0048 0.0012 -0.0320 -0.0018 -0.0006 -0.0001 -0.0133 -0.0015 -0.0004 0.0022 -0.0038 0.0018 -0.0145 -0.0046 -0.0131 0.0051 19. (1.87915) BD ( 1) C 4- H 13 ( 63.94%) 0.7996* C 4 s( 18.90%)p 4.28( 80.94%)d 0.01( 0.17%) 0.0000 0.4344 0.0151 -0.0018 -0.0002 0.0982 0.0007 -0.0001 -0.0003 0.2285 -0.0191 -0.0032 0.0013 -0.8644 -0.0077 0.0025 0.0002 -0.0004 0.0022 -0.0135 0.0002 0.0106 -0.0070 0.0006 -0.0004 0.0362 0.0009 ( 36.06%) 0.6005* H 13 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0017 0.0000 -0.0027 -0.0088 0.0241 20. (1.95186) BD ( 1) C 4- H 14 ( 63.65%) 0.7978* C 4 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 0.4864 0.0033 -0.0014 0.0000 0.4378 0.0142 0.0001 -0.0019 0.6040 -0.0026 -0.0078 -0.0004 0.4536 0.0104 -0.0012 0.0001 0.0177 0.0042 0.0187 0.0010 0.0086 0.0041 0.0048 -0.0033 -0.0022 0.0003 ( 36.35%) 0.6029* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0013 -0.0004 -0.0129 -0.0182 -0.0103 21. (1.98519) BD ( 1) C 5- C 6 ( 49.83%) 0.7059* C 5 s( 35.97%)p 1.78( 63.98%)d 0.00( 0.05%) 0.0000 0.5997 -0.0025 -0.0051 0.0005 0.7746 -0.0158 0.0017 0.0003 -0.1979 -0.0034 0.0006 -0.0007 -0.0190 0.0009 -0.0013 0.0001 -0.0093 -0.0018 -0.0028 0.0013 0.0003 0.0009 0.0162 0.0039 -0.0110 0.0025 ( 50.17%) 0.7083* C 6 s( 30.19%)p 2.31( 69.63%)d 0.01( 0.18%) 0.0000 0.5491 -0.0191 -0.0036 0.0003 -0.7900 0.0142 -0.0089 -0.0016 0.2511 -0.0014 -0.0005 0.0024 0.0940 -0.0082 -0.0024 0.0017 -0.0208 0.0005 -0.0041 -0.0006 0.0038 -0.0015 0.0301 0.0011 -0.0207 0.0013 22. (1.98435) BD ( 1) C 6- C 7 ( 53.02%) 0.7282* C 6 s( 30.24%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0000 0.5496 -0.0166 0.0036 -0.0002 0.5818 -0.0209 -0.0008 -0.0010 0.5875 0.0178 0.0049 0.0011 0.1118 -0.0036 0.0005 0.0011 0.0170 0.0048 0.0004 0.0015 0.0064 -0.0005 -0.0072 0.0020 -0.0151 0.0017 ( 46.98%) 0.6854* C 7 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 0.5339 -0.0123 0.0021 -0.0001 -0.6022 -0.0030 -0.0073 -0.0015 -0.5819 0.0178 -0.0057 -0.0029 -0.1093 0.0039 -0.0009 -0.0009 0.0279 -0.0008 0.0049 -0.0001 0.0058 -0.0007 0.0022 -0.0006 -0.0180 0.0020 23. (1.94331) BD ( 1) C 6- H 11 ( 63.14%) 0.7946* C 6 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.09%) 0.0000 0.4616 0.0158 0.0005 0.0000 0.1622 -0.0116 -0.0053 0.0007 -0.6925 -0.0128 0.0031 0.0013 0.5286 0.0105 -0.0005 0.0001 0.0014 -0.0034 -0.0057 0.0030 -0.0241 -0.0004 -0.0174 -0.0021 0.0010 0.0010 ( 36.86%) 0.6071* H 11 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0022 -0.0004 -0.0052 0.0215 -0.0132 24. (1.87895) BD ( 1) C 6- H 12 ( 63.82%) 0.7989* C 6 s( 18.33%)p 4.45( 81.54%)d 0.01( 0.13%) 0.0000 0.4276 0.0203 -0.0011 0.0000 0.0912 -0.0146 -0.0040 0.0015 -0.3309 0.0001 0.0030 0.0003 -0.8350 -0.0085 0.0035 0.0002 0.0024 -0.0014 0.0143 -0.0050 0.0163 0.0006 -0.0006 -0.0033 0.0288 -0.0008 ( 36.18%) 0.6015* H 12 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0017 0.0001 -0.0043 0.0120 0.0239 25. (1.98684) BD ( 1) C 7- H 8 ( 61.23%) 0.7825* C 7 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 0.4855 0.0001 -0.0017 0.0008 0.7907 0.0019 -0.0078 -0.0016 -0.3509 -0.0149 -0.0003 0.0003 -0.1213 -0.0032 0.0004 0.0001 -0.0201 -0.0009 -0.0069 -0.0002 0.0050 -0.0012 0.0114 0.0029 -0.0162 0.0016 ( 38.77%) 0.6226* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 -0.0001 -0.0214 0.0082 0.0028 26. (1.98857) BD ( 1) C 7- H 9 ( 60.79%) 0.7796* C 7 s( 24.01%)p 3.16( 75.89%)d 0.00( 0.10%) 0.0000 0.4900 0.0042 0.0003 0.0000 -0.0967 -0.0161 -0.0034 -0.0005 0.6551 -0.0056 -0.0007 -0.0002 -0.5658 -0.0048 -0.0006 0.0000 -0.0068 0.0005 0.0092 -0.0033 -0.0264 -0.0003 -0.0113 -0.0019 0.0051 0.0001 ( 39.21%) 0.6262* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0002 -0.0002 -0.0182 0.0149 27. (1.98726) BD ( 1) C 7- H 10 ( 60.86%) 0.7801* C 7 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.10%) 0.0000 0.4885 0.0057 -0.0003 -0.0007 -0.0306 -0.0161 -0.0021 -0.0004 0.3274 -0.0074 -0.0013 -0.0002 0.8074 0.0033 -0.0003 -0.0002 -0.0002 -0.0012 -0.0071 0.0029 0.0164 0.0012 -0.0016 -0.0011 0.0255 0.0001 ( 39.14%) 0.6256* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0010 -0.0002 -0.0012 -0.0093 -0.0212 ---------------- non-Lewis ---------------------------------------------------- 28. (0.44558) LV ( 1) C 5 s( 0.01%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0050 0.0060 0.0024 -0.0001 -0.0428 -0.0136 -0.0024 0.0020 -0.0562 -0.0154 -0.0002 0.0006 -0.9967 -0.0298 0.0150 0.0026 0.0002 0.0020 0.0022 -0.0008 0.0031 -0.0031 -0.0003 0.0008 0.0043 -0.0040 29. (0.01117) BD*( 1) C 1- C 2 ( 47.64%) 0.6902* C 1 s( 28.37%)p 2.52( 71.50%)d 0.00( 0.13%) 0.0000 0.5325 -0.0105 0.0027 -0.0005 -0.7397 0.0139 -0.0012 -0.0012 0.3511 0.0346 0.0092 -0.0002 -0.2074 0.0099 -0.0015 -0.0014 -0.0251 -0.0010 0.0062 0.0015 -0.0156 0.0028 -0.0011 0.0065 -0.0172 0.0025 ( 52.36%) -0.7236* C 2 s( 25.77%)p 2.88( 74.10%)d 0.00( 0.13%) 0.0000 0.5076 -0.0062 0.0033 -0.0001 0.6837 -0.0127 0.0082 -0.0009 -0.4844 -0.0295 -0.0042 -0.0016 0.1941 0.0053 0.0011 0.0011 -0.0178 -0.0049 0.0148 -0.0028 -0.0041 -0.0020 0.0181 -0.0041 -0.0183 0.0031 30. (0.02160) BD*( 1) C 1- C 5 ( 49.56%) 0.7040* C 1 s( 28.86%)p 2.46( 70.92%)d 0.01( 0.22%) 0.0000 -0.5372 0.0103 0.0005 -0.0007 -0.6635 0.0205 -0.0061 -0.0006 -0.4969 -0.0117 -0.0044 -0.0001 0.1459 -0.0112 -0.0018 0.0026 -0.0374 -0.0025 0.0048 0.0016 0.0121 -0.0030 -0.0047 -0.0025 0.0233 -0.0013 ( 50.44%) -0.7102* C 5 s( 32.03%)p 2.12( 67.90%)d 0.00( 0.07%) 0.0000 -0.5659 0.0004 -0.0033 0.0002 0.5838 -0.0236 0.0044 -0.0001 0.5775 0.0199 0.0015 0.0018 -0.0605 -0.0002 -0.0013 -0.0001 -0.0197 -0.0043 0.0022 0.0007 0.0028 -0.0006 -0.0033 0.0011 0.0147 -0.0070 31. (0.01330) BD*( 1) C 1- H 19 ( 36.33%) 0.6028* C 1 s( 18.53%)p 4.39( 81.29%)d 0.01( 0.17%) 0.0000 -0.4302 -0.0165 0.0015 0.0002 0.0212 -0.0080 -0.0011 0.0009 0.1751 -0.0203 -0.0022 0.0013 -0.8839 -0.0063 0.0028 -0.0001 -0.0013 0.0013 -0.0159 0.0031 -0.0093 0.0063 -0.0014 0.0018 -0.0363 -0.0014 ( 63.67%) -0.7979* H 19 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0019 0.0000 -0.0017 -0.0071 0.0251 32. (0.01321) BD*( 1) C 1- H 20 ( 36.57%) 0.6048* C 1 s( 24.15%)p 3.14( 75.77%)d 0.00( 0.07%) 0.0000 -0.4914 -0.0034 0.0010 0.0001 -0.0964 -0.0142 -0.0028 0.0014 0.7722 0.0071 -0.0073 -0.0014 0.3895 0.0108 -0.0001 0.0002 0.0134 -0.0001 0.0101 -0.0008 -0.0143 -0.0038 0.0140 0.0054 0.0048 0.0002 ( 63.43%) -0.7964* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0014 0.0006 0.0030 -0.0231 -0.0083 33. (0.00705) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 27.22%)p 2.67( 72.63%)d 0.01( 0.14%) 0.0000 -0.5217 0.0084 -0.0041 0.0002 -0.1353 0.0318 -0.0043 0.0023 -0.8171 -0.0119 -0.0070 -0.0004 -0.1980 -0.0055 -0.0016 -0.0005 -0.0197 0.0046 -0.0103 0.0047 -0.0153 0.0016 0.0158 0.0048 0.0191 -0.0044 ( 50.00%) -0.7071* C 3 s( 27.25%)p 2.66( 72.61%)d 0.01( 0.14%) 0.0000 -0.5220 0.0085 -0.0039 0.0002 0.2593 0.0334 -0.0012 0.0019 0.7856 -0.0042 0.0081 -0.0006 0.2011 0.0060 0.0014 0.0006 -0.0017 -0.0068 0.0018 -0.0033 -0.0177 0.0033 0.0251 -0.0011 0.0193 -0.0046 34. (0.01344) BD*( 1) C 2- H 17 ( 39.14%) 0.6256* C 2 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.10%) 0.0000 -0.4779 -0.0109 0.0025 0.0000 0.1600 0.0187 -0.0012 0.0006 0.0701 0.0063 -0.0008 0.0001 0.8600 -0.0090 -0.0037 0.0005 0.0006 -0.0013 0.0011 -0.0057 -0.0017 -0.0019 0.0007 -0.0011 -0.0301 -0.0018 ( 60.86%) -0.7801* H 17 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0017 0.0003 -0.0060 -0.0021 -0.0256 35. (0.00916) BD*( 1) C 2- H 18 ( 38.55%) 0.6209* C 2 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0000 -0.4904 -0.0010 0.0037 -0.0002 0.6974 -0.0025 -0.0083 0.0002 0.3005 -0.0027 -0.0031 -0.0001 -0.4264 0.0172 0.0018 0.0000 -0.0109 -0.0032 0.0179 0.0029 0.0089 0.0009 -0.0087 -0.0032 0.0014 0.0008 ( 61.45%) -0.7839* H 18 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0004 0.0003 -0.0221 -0.0091 0.0115 36. (0.01159) BD*( 1) C 3- C 4 ( 52.36%) 0.7236* C 3 s( 25.88%)p 2.86( 73.99%)d 0.00( 0.13%) 0.0000 -0.5087 0.0074 -0.0030 0.0000 -0.8356 -0.0035 -0.0086 -0.0001 -0.1060 -0.0322 0.0001 -0.0019 0.1710 0.0044 0.0007 0.0012 0.0050 -0.0061 0.0135 -0.0016 -0.0032 0.0030 -0.0248 -0.0019 0.0190 -0.0033 ( 47.64%) -0.6902* C 4 s( 28.55%)p 2.50( 71.32%)d 0.00( 0.13%) 0.0000 -0.5342 0.0121 -0.0032 0.0008 0.8232 0.0036 0.0055 0.0012 -0.0292 0.0350 0.0072 -0.0009 -0.1826 0.0082 -0.0013 -0.0013 -0.0153 0.0048 0.0110 0.0003 0.0098 -0.0027 -0.0201 -0.0046 0.0195 -0.0028 37. (0.00912) BD*( 1) C 3- H 15 ( 38.56%) 0.6210* C 3 s( 24.02%)p 3.16( 75.91%)d 0.00( 0.06%) 0.0000 -0.4901 -0.0013 0.0035 -0.0002 0.4631 -0.0005 -0.0054 0.0002 -0.5911 0.0038 0.0062 0.0001 0.4414 -0.0171 -0.0017 -0.0001 0.0128 0.0044 -0.0117 -0.0020 0.0165 0.0023 0.0044 0.0009 0.0007 0.0007 ( 61.44%) -0.7839* H 15 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0004 0.0003 -0.0149 0.0185 -0.0118 38. (0.01302) BD*( 1) C 3- H 16 ( 39.12%) 0.6254* C 3 s( 22.74%)p 3.39( 77.17%)d 0.00( 0.09%) 0.0000 -0.4767 -0.0116 0.0022 0.0000 0.1325 0.0133 -0.0012 0.0005 -0.1410 -0.0141 0.0015 -0.0003 -0.8566 0.0097 0.0036 -0.0005 -0.0009 0.0019 -0.0003 0.0042 -0.0012 -0.0045 -0.0001 0.0003 -0.0298 -0.0017 ( 60.88%) -0.7803* H 16 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0016 0.0003 -0.0049 0.0048 0.0254 39. (0.02547) BD*( 1) C 4- C 5 ( 49.39%) 0.7028* C 4 s( 28.82%)p 2.46( 70.95%)d 0.01( 0.23%) 0.0000 -0.5368 0.0082 0.0003 -0.0009 -0.3449 0.0188 -0.0028 -0.0001 0.7607 -0.0018 0.0065 0.0007 -0.1067 0.0121 0.0011 -0.0024 0.0241 0.0040 0.0037 -0.0034 0.0101 -0.0019 0.0300 0.0003 0.0254 -0.0018 ( 50.61%) -0.7114* C 5 s( 31.91%)p 2.13( 68.03%)d 0.00( 0.06%) 0.0000 -0.5649 -0.0039 0.0008 0.0002 0.2360 -0.0234 0.0035 -0.0011 -0.7892 -0.0091 -0.0048 -0.0012 0.0320 0.0018 0.0006 0.0001 0.0133 0.0015 0.0004 -0.0022 0.0038 -0.0018 0.0145 0.0046 0.0131 -0.0051 40. (0.01250) BD*( 1) C 4- H 13 ( 36.06%) 0.6005* C 4 s( 18.90%)p 4.28( 80.94%)d 0.01( 0.17%) 0.0000 -0.4344 -0.0151 0.0018 0.0002 -0.0982 -0.0007 0.0001 0.0003 -0.2285 0.0191 0.0032 -0.0013 0.8644 0.0077 -0.0025 -0.0002 0.0004 -0.0022 0.0135 -0.0002 -0.0106 0.0070 -0.0006 0.0004 -0.0362 -0.0009 ( 63.94%) -0.7996* H 13 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0017 0.0000 0.0027 0.0088 -0.0241 41. (0.01328) BD*( 1) C 4- H 14 ( 36.35%) 0.6029* C 4 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.08%) 0.0000 -0.4864 -0.0033 0.0014 0.0000 -0.4378 -0.0142 -0.0001 0.0019 -0.6040 0.0026 0.0078 0.0004 -0.4536 -0.0104 0.0012 -0.0001 -0.0177 -0.0042 -0.0187 -0.0010 -0.0086 -0.0041 -0.0048 0.0033 0.0022 -0.0003 ( 63.65%) -0.7978* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0013 0.0004 0.0129 0.0182 0.0103 42. (0.02427) BD*( 1) C 5- C 6 ( 50.17%) 0.7083* C 5 s( 35.97%)p 1.78( 63.98%)d 0.00( 0.05%) 0.0000 0.5997 -0.0025 -0.0051 0.0005 0.7746 -0.0158 0.0017 0.0003 -0.1979 -0.0034 0.0006 -0.0007 -0.0190 0.0009 -0.0013 0.0001 -0.0093 -0.0018 -0.0028 0.0013 0.0003 0.0009 0.0162 0.0039 -0.0110 0.0025 ( 49.83%) -0.7059* C 6 s( 30.19%)p 2.31( 69.63%)d 0.01( 0.18%) 0.0000 0.5491 -0.0191 -0.0036 0.0003 -0.7900 0.0142 -0.0089 -0.0016 0.2511 -0.0014 -0.0005 0.0024 0.0940 -0.0082 -0.0024 0.0017 -0.0208 0.0005 -0.0041 -0.0006 0.0038 -0.0015 0.0301 0.0011 -0.0207 0.0013 43. (0.00763) BD*( 1) C 6- C 7 ( 46.98%) 0.6854* C 6 s( 30.24%)p 2.31( 69.70%)d 0.00( 0.06%) 0.0000 -0.5496 0.0166 -0.0036 0.0002 -0.5818 0.0209 0.0008 0.0010 -0.5875 -0.0178 -0.0049 -0.0011 -0.1118 0.0036 -0.0005 -0.0011 -0.0170 -0.0048 -0.0004 -0.0015 -0.0064 0.0005 0.0072 -0.0020 0.0151 -0.0017 ( 53.02%) -0.7282* C 7 s( 28.52%)p 2.50( 71.36%)d 0.00( 0.12%) 0.0000 -0.5339 0.0123 -0.0021 0.0001 0.6022 0.0030 0.0073 0.0015 0.5819 -0.0178 0.0057 0.0029 0.1093 -0.0039 0.0009 0.0009 -0.0279 0.0008 -0.0049 0.0001 -0.0058 0.0007 -0.0022 0.0006 0.0180 -0.0020 44. (0.01576) BD*( 1) C 6- H 11 ( 36.86%) 0.6071* C 6 s( 21.33%)p 3.68( 78.57%)d 0.00( 0.09%) 0.0000 -0.4616 -0.0158 -0.0005 0.0000 -0.1622 0.0116 0.0053 -0.0007 0.6925 0.0128 -0.0031 -0.0013 -0.5286 -0.0105 0.0005 -0.0001 -0.0014 0.0034 0.0057 -0.0030 0.0241 0.0004 0.0174 0.0021 -0.0010 -0.0010 ( 63.14%) -0.7946* H 11 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0022 0.0004 0.0052 -0.0215 0.0132 45. (0.01360) BD*( 1) C 6- H 12 ( 36.18%) 0.6015* C 6 s( 18.33%)p 4.45( 81.54%)d 0.01( 0.13%) 0.0000 -0.4276 -0.0203 0.0011 0.0000 -0.0912 0.0146 0.0040 -0.0015 0.3309 -0.0001 -0.0030 -0.0003 0.8350 0.0085 -0.0035 -0.0002 -0.0024 0.0014 -0.0143 0.0050 -0.0163 -0.0006 0.0006 0.0033 -0.0288 0.0008 ( 63.82%) -0.7989* H 12 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0017 -0.0001 0.0043 -0.0120 -0.0239 46. (0.00380) BD*( 1) C 7- H 8 ( 38.77%) 0.6226* C 7 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 -0.4855 -0.0001 0.0017 -0.0008 -0.7907 -0.0019 0.0078 0.0016 0.3509 0.0149 0.0003 -0.0003 0.1213 0.0032 -0.0004 -0.0001 0.0201 0.0009 0.0069 0.0002 -0.0050 0.0012 -0.0114 -0.0029 0.0162 -0.0016 ( 61.23%) -0.7825* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 0.0001 0.0214 -0.0082 -0.0028 47. (0.00578) BD*( 1) C 7- H 9 ( 39.21%) 0.6262* C 7 s( 24.01%)p 3.16( 75.89%)d 0.00( 0.10%) 0.0000 -0.4900 -0.0042 -0.0003 0.0000 0.0967 0.0161 0.0034 0.0005 -0.6551 0.0056 0.0007 0.0002 0.5658 0.0048 0.0006 0.0000 0.0068 -0.0005 -0.0092 0.0033 0.0264 0.0003 0.0113 0.0019 -0.0051 -0.0001 ( 60.79%) -0.7796* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0002 0.0002 0.0182 -0.0149 48. (0.00614) BD*( 1) C 7- H 10 ( 39.14%) 0.6256* C 7 s( 23.87%)p 3.19( 76.03%)d 0.00( 0.10%) 0.0000 -0.4885 -0.0057 0.0003 0.0007 0.0306 0.0161 0.0021 0.0004 -0.3274 0.0074 0.0013 0.0002 -0.8074 -0.0033 0.0003 0.0002 0.0002 0.0012 0.0071 -0.0029 -0.0164 -0.0012 0.0016 0.0011 -0.0255 -0.0001 ( 60.86%) -0.7801* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0010 0.0002 0.0012 0.0093 0.0212 49. (0.00475) RY ( 1) C 1 s( 0.43%)p99.99( 93.88%)d13.38( 5.69%) 0.0000 0.0178 0.0621 0.0089 -0.0012 0.0019 0.5917 -0.0347 -0.0072 0.0307 -0.7438 0.1006 -0.0039 0.0127 -0.1481 -0.0104 -0.0306 -0.0800 0.0368 -0.0048 -0.0317 0.0134 0.0220 -0.0485 -0.1875 -0.0967 0.0248 50. (0.00173) RY ( 2) C 1 s( 15.26%)p 4.09( 62.51%)d 1.46( 22.23%) 0.0000 -0.0082 0.3903 0.0150 -0.0010 0.0119 0.4297 -0.0263 -0.0196 0.0033 0.2212 -0.1147 0.0584 -0.0285 0.5974 0.1066 0.0676 0.0453 0.1253 0.0552 0.1260 0.0814 -0.1702 0.2413 -0.1603 0.2548 0.0345 51. (0.00063) RY ( 3) C 1 s( 0.77%)p86.53( 66.96%)d41.70( 32.27%) 0.0000 0.0106 0.0118 0.0860 -0.0092 0.0011 -0.3957 -0.4925 -0.0974 0.0045 -0.3168 -0.0193 -0.0337 -0.0034 0.3894 0.0790 0.0354 -0.2310 -0.2098 0.1955 0.0749 0.0177 -0.1488 -0.3397 -0.1287 0.0857 0.1404 52. (0.00030) RY ( 4) C 1 s( 27.10%)p 1.77( 47.93%)d 0.92( 24.97%) 0.0000 0.0090 0.4324 0.2892 0.0187 0.0064 -0.0455 -0.2991 -0.1837 0.0224 0.1292 -0.2958 0.0886 -0.0040 -0.4683 0.0906 -0.1178 -0.2183 -0.0734 -0.3184 -0.0246 0.2308 -0.0797 0.0875 -0.1558 0.0319 -0.0458 53. (0.00024) RY ( 5) C 1 s( 29.00%)p 1.51( 43.70%)d 0.94( 27.29%) 0.0000 -0.0124 0.5216 0.1326 0.0137 -0.0022 -0.0708 0.2448 -0.3564 0.0009 0.0665 0.4751 -0.0483 0.0045 0.0314 0.0889 -0.0612 0.0726 0.1448 0.1102 0.0280 0.0359 0.0776 -0.3597 0.1380 -0.2763 0.0411 54. (0.00019) RY ( 6) C 1 s( 8.83%)p 2.94( 25.96%)d 7.38( 65.21%) 0.0000 0.0044 -0.1749 0.2390 -0.0245 -0.0049 0.1161 0.2620 0.0115 0.0125 -0.0713 -0.3442 0.1393 -0.0021 0.0714 0.1699 -0.0168 0.1061 0.1519 -0.2689 0.0784 0.1216 -0.0879 -0.5908 0.2715 0.2961 -0.0794 55. (0.00018) RY ( 7) C 1 s( 14.14%)p 2.23( 31.46%)d 3.85( 54.40%) 0.0000 -0.0076 -0.0930 0.3638 0.0166 0.0140 0.1239 -0.1394 -0.2622 -0.0176 0.0595 -0.0761 0.2589 0.0119 0.2413 -0.2371 -0.1400 -0.1689 0.0365 -0.1139 -0.3111 -0.5395 0.2761 0.0510 0.1323 -0.1035 -0.0794 56. (0.00012) RY ( 8) C 1 s( 10.49%)p 4.03( 42.24%)d 4.51( 47.28%) 0.0000 0.0092 0.2652 -0.1856 -0.0034 -0.0249 -0.2401 0.2409 -0.0930 -0.0004 -0.2179 -0.0969 -0.1605 -0.0027 0.1285 -0.3908 0.2134 0.2497 -0.1427 -0.4792 -0.2512 -0.1583 -0.1732 -0.0060 -0.1684 0.0956 0.0687 57. (0.00007) RY ( 9) C 1 s( 4.24%)p 6.87( 29.12%)d15.72( 66.64%) 58. (0.00007) RY (10) C 1 s( 22.00%)p 2.38( 52.30%)d 1.17( 25.71%) 59. (0.00003) RY (11) C 1 s( 1.76%)p20.15( 35.47%)d35.66( 62.77%) 60. (0.00002) RY (12) C 1 s( 20.78%)p 2.89( 60.02%)d 0.92( 19.20%) 61. (0.00001) RY (13) C 1 s( 17.21%)p 2.07( 35.68%)d 2.74( 47.11%) 62. (0.00000) RY (14) C 1 s( 15.99%)p 2.76( 44.10%)d 2.50( 39.91%) 63. (0.00000) RY (15) C 1 s( 9.30%)p 2.53( 23.53%)d 7.22( 67.17%) 64. (0.00000) RY (16) C 1 s( 1.82%)p16.28( 29.60%)d37.72( 68.58%) 65. (0.00000) RY (17) C 1 s( 14.31%)p 1.23( 17.58%)d 4.76( 68.12%) 66. (0.00000) RY (18) C 1 s( 22.91%)p 1.72( 39.31%)d 1.65( 37.78%) 67. (0.00000) RY (19) C 1 s( 8.63%)p 1.95( 16.81%)d 8.64( 74.56%) 68. (0.00000) RY (20) C 1 s( 25.72%)p 1.97( 50.78%)d 0.91( 23.50%) 69. (0.00000) RY (21) C 1 s( 7.72%)p 5.52( 42.59%)d 6.44( 49.69%) 70. (0.00000) RY (22) C 1 s( 21.68%)p 0.41( 8.97%)d 3.20( 69.34%) 71. (0.00385) RY ( 1) C 2 s( 5.88%)p14.63( 86.12%)d 1.36( 8.00%) 0.0000 -0.0180 0.2404 0.0260 -0.0067 -0.0172 -0.6033 -0.0882 0.0401 -0.0064 -0.2672 -0.0256 0.0075 0.0259 0.6388 -0.0606 -0.0546 -0.1041 -0.0232 -0.0256 0.1333 -0.0057 0.0617 -0.0928 -0.0335 0.1913 0.0042 72. (0.00131) RY ( 2) C 2 s( 0.15%)p99.99( 76.41%)d99.99( 23.44%) 0.0000 -0.0208 0.0317 -0.0097 0.0005 -0.0148 -0.4970 0.0569 0.0165 0.0024 -0.4075 -0.0556 -0.0220 -0.0074 -0.5832 0.0413 0.0432 -0.1116 -0.1847 0.1172 -0.2532 0.0298 -0.0816 -0.0344 -0.2681 -0.1126 -0.1291 73. (0.00052) RY ( 3) C 2 s( 0.54%)p99.99( 87.19%)d22.91( 12.27%) 0.0000 0.0046 0.0144 0.0716 -0.0002 -0.0066 0.4318 -0.0880 0.1136 0.0216 -0.7517 0.1739 -0.2345 0.0002 0.0930 -0.0685 0.0254 0.1695 0.1442 -0.0503 -0.0432 0.1181 0.1643 0.0969 -0.1270 0.0353 0.0334 74. (0.00031) RY ( 4) C 2 s( 30.06%)p 1.20( 36.00%)d 1.13( 33.94%) 0.0000 -0.0056 0.4615 0.2960 0.0058 0.0074 -0.0793 -0.1310 -0.0328 -0.0191 0.1418 0.4692 0.2775 -0.0059 -0.0211 0.0097 0.1312 0.4181 0.1382 0.0156 -0.0479 0.0886 -0.2191 0.0475 -0.1845 -0.2198 0.0499 75. (0.00022) RY ( 5) C 2 s( 29.97%)p 1.39( 41.79%)d 0.94( 28.24%) 0.0000 0.0071 0.3766 0.3959 0.0330 0.0106 0.0523 -0.0783 0.3159 0.0149 0.0786 -0.4524 -0.0486 0.0020 -0.1030 -0.1445 0.2534 0.0235 -0.1507 -0.2517 -0.0779 -0.1239 0.2008 0.2743 0.1562 0.0709 -0.1712 76. (0.00015) RY ( 6) C 2 s( 1.79%)p14.08( 25.18%)d40.86( 73.04%) 0.0000 -0.0001 -0.0408 0.1273 0.0027 -0.0095 0.0680 0.0501 0.2023 0.0092 -0.0413 -0.2412 -0.2667 -0.0012 0.1183 0.2361 0.0526 0.0441 0.1396 0.2517 0.1961 -0.3859 -0.6283 0.1002 -0.2300 -0.0183 -0.0126 77. (0.00011) RY ( 7) C 2 s( 20.26%)p 0.79( 15.95%)d 3.15( 63.79%) 0.0000 0.0020 0.3786 -0.2435 0.0032 0.0167 -0.0741 0.0942 -0.1584 0.0129 -0.0603 0.0240 -0.2228 0.0018 -0.2480 0.0609 -0.0215 -0.1861 0.5306 -0.4207 0.2509 -0.1636 -0.0257 -0.0969 0.1812 -0.1089 0.0177 78. (0.00007) RY ( 8) C 2 s( 10.58%)p 2.49( 26.32%)d 5.96( 63.10%) 79. (0.00005) RY ( 9) C 2 s( 2.34%)p26.72( 62.42%)d15.08( 35.24%) 80. (0.00002) RY (10) C 2 s( 11.42%)p 3.93( 44.95%)d 3.82( 43.62%) 81. (0.00001) RY (11) C 2 s( 4.91%)p 2.89( 14.20%)d16.47( 80.89%) 82. (0.00000) RY (12) C 2 s( 21.17%)p 1.81( 38.31%)d 1.91( 40.52%) 83. (0.00000) RY (13) C 2 s( 7.95%)p 5.38( 42.81%)d 6.19( 49.24%) 84. (0.00000) RY (14) C 2 s( 6.86%)p 4.23( 29.03%)d 9.34( 64.10%) 85. (0.00000) RY (15) C 2 s( 64.64%)p 0.07( 4.56%)d 0.48( 30.80%) 86. (0.00000) RY (16) C 2 s( 32.11%)p 0.90( 29.03%)d 1.21( 38.85%) 87. (0.00000) RY (17) C 2 s( 19.81%)p 1.02( 20.29%)d 3.02( 59.89%) 88. (0.00000) RY (18) C 2 s( 2.30%)p18.57( 42.71%)d23.91( 54.99%) 89. (0.00000) RY (19) C 2 s( 8.88%)p 6.72( 59.68%)d 3.54( 31.45%) 90. (0.00000) RY (20) C 2 s( 5.94%)p 4.12( 24.51%)d11.70( 69.55%) 91. (0.00000) RY (21) C 2 s( 2.21%)p20.43( 45.15%)d23.82( 52.64%) 92. (0.00000) RY (22) C 2 s( 10.31%)p 4.63( 47.71%)d 4.07( 41.98%) 93. (0.00377) RY ( 1) C 3 s( 5.61%)p15.39( 86.37%)d 1.43( 8.01%) 0.0000 -0.0174 0.2347 0.0260 -0.0050 -0.0107 -0.3821 -0.0679 0.0283 0.0130 0.5229 0.0631 -0.0242 -0.0264 -0.6535 0.0549 0.0572 0.1272 0.0399 0.0133 -0.0919 -0.0274 0.1310 0.0268 0.0106 0.1870 0.0061 94. (0.00144) RY ( 2) C 3 s( 0.14%)p99.99( 79.17%)d99.99( 20.69%) 0.0000 -0.0201 0.0296 -0.0129 0.0020 -0.0141 -0.2523 0.0639 0.0288 0.0037 0.6080 0.0398 0.0129 0.0058 0.5911 -0.0254 -0.0369 0.0892 0.3152 -0.0841 0.1895 0.0704 -0.1589 0.0632 -0.0025 -0.0734 -0.1305 95. (0.00052) RY ( 3) C 3 s( 1.51%)p56.45( 85.39%)d 8.66( 13.10%) 0.0000 0.0057 0.0446 0.1143 -0.0066 -0.0147 0.7343 -0.1920 0.2147 -0.0171 0.4363 -0.1017 0.1479 -0.0013 -0.0534 0.0736 -0.0213 -0.1675 -0.0150 0.1042 0.1002 0.0685 0.1303 -0.0942 -0.2160 0.0615 0.0286 96. (0.00030) RY ( 4) C 3 s( 42.81%)p 0.75( 31.97%)d 0.59( 25.23%) 0.0000 -0.0034 0.5690 0.3226 0.0124 0.0188 -0.1644 -0.3223 -0.1413 0.0077 -0.1026 -0.2499 -0.2505 0.0034 0.0950 0.0111 -0.1533 -0.2869 0.0300 0.0506 -0.0383 -0.0016 -0.1389 -0.3078 -0.1586 -0.1597 0.0177 97. (0.00021) RY ( 5) C 3 s( 16.98%)p 2.45( 41.68%)d 2.43( 41.34%) 0.0000 0.0083 0.2527 0.3248 0.0187 0.0046 -0.0036 0.1439 0.2905 -0.0177 -0.1056 0.4558 -0.0649 -0.0040 0.1175 0.2026 -0.1826 -0.1436 -0.0812 0.1813 0.2483 -0.2160 0.2521 0.1231 0.3345 0.1656 -0.1641 98. (0.00017) RY ( 6) C 3 s( 10.54%)p 2.77( 29.15%)d 5.72( 60.32%) 0.0000 -0.0011 -0.0702 0.3169 -0.0002 -0.0154 0.0864 0.1911 0.3206 -0.0004 -0.0067 0.2527 0.0290 0.0033 -0.1596 -0.2133 -0.0934 -0.1817 0.2127 -0.3671 -0.3712 -0.1525 -0.4499 0.0546 -0.1317 -0.0728 -0.0321 99. (0.00012) RY ( 7) C 3 s( 16.61%)p 1.06( 17.56%)d 3.96( 65.83%) 0.0000 0.0036 0.3271 -0.2429 0.0058 0.0076 -0.0230 0.0691 0.0500 -0.0221 0.0734 0.0535 0.2982 -0.0023 0.2308 -0.1295 0.0028 0.1656 -0.3676 0.1797 -0.3494 -0.5018 0.0367 0.0664 -0.2842 -0.0562 -0.0005 100. (0.00007) RY ( 8) C 3 s( 15.46%)p 1.56( 24.11%)d 3.91( 60.43%) 101. (0.00005) RY ( 9) C 3 s( 2.96%)p20.44( 60.48%)d12.36( 36.56%) 102. (0.00002) RY (10) C 3 s( 1.42%)p24.85( 35.38%)d44.38( 63.19%) 103. (0.00001) RY (11) C 3 s( 7.10%)p 2.15( 15.29%)d10.93( 77.61%) 104. (0.00000) RY (12) C 3 s( 19.16%)p 1.61( 30.77%)d 2.61( 50.07%) 105. (0.00000) RY (13) C 3 s( 6.00%)p 9.66( 57.96%)d 6.01( 36.04%) 106. (0.00000) RY (14) C 3 s( 32.25%)p 1.70( 54.80%)d 0.40( 12.96%) 107. (0.00000) RY (15) C 3 s( 8.22%)p 4.34( 35.67%)d 6.83( 56.11%) 108. (0.00000) RY (16) C 3 s( 21.14%)p 2.58( 54.52%)d 1.15( 24.34%) 109. (0.00000) RY (17) C 3 s( 23.48%)p 0.95( 22.25%)d 2.31( 54.27%) 110. (0.00000) RY (18) C 3 s( 14.21%)p 3.03( 43.12%)d 3.00( 42.67%) 111. (0.00000) RY (19) C 3 s( 19.46%)p 1.66( 32.37%)d 2.47( 48.16%) 112. (0.00000) RY (20) C 3 s( 16.24%)p 1.82( 29.56%)d 3.34( 54.20%) 113. (0.00000) RY (21) C 3 s( 13.09%)p 1.35( 17.62%)d 5.29( 69.29%) 114. (0.00000) RY (22) C 3 s( 5.72%)p 2.65( 15.13%)d13.85( 79.16%) 115. (0.00359) RY ( 1) C 4 s( 0.07%)p99.99( 92.63%)d99.99( 7.30%) 0.0000 0.0139 0.0012 0.0206 -0.0065 -0.0126 0.8473 -0.0856 -0.0060 -0.0194 0.4327 -0.0854 0.0090 -0.0122 0.0657 0.0267 0.0274 0.1241 0.1470 -0.0011 0.0683 0.0329 -0.0204 0.0025 -0.1276 -0.1089 0.0412 116. (0.00197) RY ( 2) C 4 s( 11.71%)p 6.25( 73.12%)d 1.30( 15.18%) 0.0000 -0.0088 0.3411 0.0201 -0.0162 0.0048 0.2837 0.0206 -0.0258 -0.0069 -0.3492 0.1123 -0.0284 0.0267 -0.7109 -0.0656 -0.0615 -0.1686 0.0425 -0.0498 -0.1553 0.0720 -0.1055 0.0241 -0.1401 0.2410 0.0175 117. (0.00064) RY ( 3) C 4 s( 3.05%)p23.74( 72.46%)d 8.02( 24.49%) 0.0000 -0.0090 0.1565 -0.0770 0.0007 -0.0009 0.3127 0.3847 0.0206 -0.0046 -0.5155 -0.1581 -0.0099 -0.0014 0.4279 0.0401 0.0534 -0.3463 -0.1887 0.1489 0.1462 -0.0562 0.0977 -0.0536 -0.0920 -0.0649 -0.1326 118. (0.00038) RY ( 4) C 4 s( 36.81%)p 1.45( 53.37%)d 0.27( 9.82%) 0.0000 0.0058 0.5106 0.3273 0.0150 -0.0018 0.0023 -0.2588 -0.2512 -0.0227 -0.1338 0.4189 0.0969 0.0054 0.3696 -0.2232 0.1175 0.2053 0.1529 0.0537 -0.0242 0.1518 0.0215 -0.0001 0.0629 0.0387 -0.0165 119. (0.00032) RY ( 5) C 4 s( 12.37%)p 2.18( 26.97%)d 4.90( 60.66%) 0.0000 -0.0160 0.2358 0.2594 0.0228 0.0120 0.0124 -0.0868 -0.2229 0.0102 -0.0986 -0.3296 0.0340 -0.0126 -0.2357 0.1862 0.0461 0.3633 -0.3620 -0.0331 0.1728 -0.3577 0.1227 -0.2230 0.1806 -0.2940 0.0300 120. (0.00022) RY ( 6) C 4 s( 10.67%)p 4.12( 43.96%)d 4.25( 45.37%) 0.0000 -0.0010 0.2678 -0.1835 0.0360 -0.0150 -0.1115 0.2558 0.0160 -0.0061 0.1410 -0.4363 0.2036 -0.0016 0.0197 -0.3277 -0.0426 0.2128 -0.0874 0.1094 -0.3651 0.4331 -0.0028 -0.2012 -0.0988 -0.0840 0.1031 121. (0.00018) RY ( 7) C 4 s( 13.05%)p 4.45( 58.00%)d 2.22( 28.95%) 0.0000 0.0139 0.0547 0.3551 0.0340 -0.0154 -0.1017 0.5719 -0.2428 -0.0029 0.3439 0.1300 -0.0483 -0.0028 -0.1106 0.1710 0.0663 -0.0178 -0.0260 0.4514 0.0576 -0.0287 -0.1994 0.1276 -0.0447 0.1216 -0.0885 122. (0.00016) RY ( 8) C 4 s( 14.72%)p 2.37( 34.95%)d 3.42( 50.33%) 0.0000 -0.0012 0.3690 -0.0872 0.0586 -0.0001 -0.1931 -0.1807 -0.1750 0.0065 0.1202 -0.3343 0.2275 0.0000 0.0191 0.2645 -0.0256 -0.3780 0.3431 -0.0475 0.1098 -0.0653 -0.1058 0.3630 -0.1411 -0.2251 0.1029 123. (0.00009) RY ( 9) C 4 s( 26.75%)p 1.22( 32.66%)d 1.52( 40.59%) 124. (0.00008) RY (10) C 4 s( 18.18%)p 2.48( 45.01%)d 2.03( 36.82%) 125. (0.00005) RY (11) C 4 s( 4.61%)p 8.08( 37.29%)d12.59( 58.10%) 126. (0.00002) RY (12) C 4 s( 11.73%)p 2.75( 32.30%)d 4.77( 55.97%) 127. (0.00001) RY (13) C 4 s( 4.10%)p10.03( 41.10%)d13.37( 54.80%) 128. (0.00001) RY (14) C 4 s( 11.78%)p 2.87( 33.87%)d 4.61( 54.35%) 129. (0.00000) RY (15) C 4 s( 16.01%)p 2.26( 36.14%)d 2.99( 47.84%) 130. (0.00000) RY (16) C 4 s( 25.27%)p 0.95( 24.03%)d 2.01( 50.70%) 131. (0.00000) RY (17) C 4 s( 8.20%)p 3.45( 28.30%)d 7.74( 63.50%) 132. (0.00000) RY (18) C 4 s( 2.34%)p15.25( 35.63%)d26.54( 62.03%) 133. (0.00000) RY (19) C 4 s( 7.19%)p 2.79( 20.04%)d10.12( 72.78%) 134. (0.00000) RY (20) C 4 s( 34.84%)p 0.28( 9.81%)d 1.59( 55.35%) 135. (0.00000) RY (21) C 4 s( 22.64%)p 1.19( 26.99%)d 2.22( 50.37%) 136. (0.00000) RY (22) C 4 s( 4.00%)p10.48( 41.91%)d13.53( 54.09%) 137. (0.00387) RY ( 1) C 5 s( 3.66%)p23.73( 86.85%)d 2.59( 9.49%) 0.0000 -0.0113 0.0612 0.1808 -0.0068 0.0343 0.9211 0.0619 -0.0296 -0.0068 0.0707 -0.0747 -0.0043 -0.0116 -0.0578 -0.0039 0.0068 0.2054 0.1129 -0.0149 -0.0099 -0.0785 -0.0439 -0.1369 0.0170 0.0933 -0.0615 138. (0.00336) RY ( 2) C 5 s( 3.00%)p30.51( 91.55%)d 1.82( 5.45%) 0.0000 -0.0043 0.0647 0.1606 0.0021 0.0091 0.0176 0.0194 0.0023 0.0148 -0.9502 -0.0359 -0.0118 0.0116 0.1004 -0.0019 -0.0031 -0.0775 -0.0359 0.0206 -0.0075 -0.0462 -0.0061 -0.1570 -0.0339 0.1037 -0.0896 139. (0.00155) RY ( 3) C 5 s( 45.92%)p 0.19( 8.63%)d 0.99( 45.46%) 0.0000 0.0159 0.6710 0.0923 0.0110 -0.0049 -0.1493 0.0685 -0.0329 -0.0107 0.1777 0.1432 0.0454 0.0079 -0.0572 -0.0236 0.0065 -0.0844 -0.1440 -0.2042 -0.0635 -0.1465 -0.0439 -0.1831 -0.0724 0.4255 -0.3712 140. (0.00073) RY ( 4) C 5 s( 1.91%)p23.03( 44.06%)d28.24( 54.03%) 0.0000 -0.0049 -0.0850 0.1090 -0.0014 0.0093 0.0936 -0.2985 0.0674 -0.0124 0.0322 0.5796 0.0160 -0.0008 -0.0221 -0.0133 -0.0097 -0.0551 -0.2093 0.0556 0.0439 0.3341 -0.0533 -0.3166 -0.5033 -0.1333 0.0513 141. (0.00068) RY ( 5) C 5 s( 73.70%)p 0.10( 7.07%)d 0.26( 19.23%) 0.0000 0.0109 -0.3107 0.8002 0.0105 -0.0027 -0.2042 -0.0492 -0.0303 0.0051 0.1098 -0.0866 -0.0384 0.0050 -0.0611 0.0269 0.0091 0.0725 0.1164 -0.2311 -0.1439 0.2041 -0.0316 -0.0492 0.1441 0.1751 -0.0537 142. (0.00048) RY ( 6) C 5 s( 13.84%)p 1.78( 24.64%)d 4.45( 61.52%) 0.0000 -0.0018 0.3194 -0.1903 -0.0132 0.0056 -0.0213 -0.2886 -0.0330 0.0085 -0.0515 -0.3307 -0.0859 -0.0004 0.1852 0.0882 -0.0026 0.2313 0.3443 -0.2799 -0.2589 0.4985 -0.0448 0.0048 -0.1887 -0.1050 0.0254 143. (0.00032) RY ( 7) C 5 s( 2.56%)p 7.49( 19.17%)d30.59( 78.27%) 0.0000 0.0068 0.0250 0.1572 0.0143 0.0053 -0.1721 -0.2801 -0.1407 0.0043 0.0599 -0.2245 0.0644 0.0053 -0.0268 0.0680 -0.0168 0.2843 0.2568 0.5871 0.1008 -0.3253 -0.0642 -0.0445 -0.3849 0.0702 -0.1266 144. (0.00023) RY ( 8) C 5 s( 1.30%)p33.57( 43.48%)d42.64( 55.23%) 0.0000 0.0017 0.1076 -0.0214 0.0303 0.0032 -0.0113 -0.1084 0.1942 0.0108 -0.0947 -0.1564 0.0267 0.0208 -0.5903 0.0345 -0.0285 0.3618 -0.4769 0.2212 -0.1216 0.2711 0.0992 0.1294 0.1591 -0.0011 -0.0697 145. (0.00018) RY ( 9) C 5 s( 12.12%)p 1.47( 17.83%)d 5.78( 70.05%) 0.0000 0.0002 0.2954 0.1834 -0.0174 0.0018 -0.0396 0.1785 -0.0735 -0.0073 0.1007 -0.0395 0.0046 -0.0095 0.3570 0.0143 -0.0024 0.0126 -0.0559 0.4200 0.1836 0.3052 0.2782 -0.3592 0.3623 -0.2299 0.0580 146. (0.00016) RY (10) C 5 s( 1.64%)p34.73( 57.04%)d25.16( 41.32%) 0.0000 -0.0076 0.0917 0.0835 -0.0314 0.0054 0.0372 -0.6811 0.1796 -0.0029 0.0383 -0.0888 -0.0255 -0.0094 0.2500 -0.0154 -0.0014 0.0107 -0.2977 -0.1712 -0.0225 -0.3900 0.0149 -0.0973 0.2776 -0.1006 0.2137 147. (0.00009) RY (11) C 5 s( 15.51%)p 2.11( 32.73%)d 3.34( 51.76%) 148. (0.00005) RY (12) C 5 s( 0.20%)p99.99( 20.69%)d99.99( 79.10%) 149. (0.00003) RY (13) C 5 s( 5.81%)p 5.56( 32.27%)d10.66( 61.92%) 150. (0.00001) RY (14) C 5 s( 5.48%)p 3.39( 18.56%)d13.86( 75.96%) 151. (0.00000) RY (15) C 5 s( 8.68%)p 6.59( 57.22%)d 3.93( 34.10%) 152. (0.00000) RY (16) C 5 s( 5.21%)p 4.48( 23.35%)d13.70( 71.44%) 153. (0.00000) RY (17) C 5 s( 77.68%)p 0.15( 11.54%)d 0.14( 10.78%) 154. (0.00000) RY (18) C 5 s( 1.10%)p72.89( 80.22%)d16.97( 18.67%) 155. (0.00000) RY (19) C 5 s( 0.02%)p99.99( 99.57%)d18.41( 0.41%) 156. (0.00000) RY (20) C 5 s( 8.65%)p 6.60( 57.06%)d 3.96( 34.29%) 157. (0.00000) RY (21) C 5 s( 7.99%)p 7.28( 58.16%)d 4.24( 33.85%) 158. (0.00000) RY (22) C 5 s( 4.10%)p 2.05( 8.41%)d21.32( 87.48%) 159. (0.00587) RY ( 1) C 6 s( 1.17%)p81.23( 94.74%)d 3.51( 4.09%) 0.0000 -0.0002 0.1071 0.0137 -0.0035 -0.0027 -0.2846 -0.0356 0.0085 0.0261 -0.8975 0.0530 -0.0003 -0.0054 0.2366 -0.0015 0.0058 0.0140 -0.1644 -0.0197 0.0109 -0.0275 -0.0146 -0.0310 -0.1056 0.0046 0.0078 160. (0.00120) RY ( 2) C 6 s( 1.40%)p56.29( 78.76%)d14.18( 19.84%) 0.0000 -0.0031 0.1174 0.0139 0.0042 -0.0032 -0.1305 0.1286 0.0309 0.0018 -0.1511 0.0180 0.0227 0.0235 -0.8474 -0.0564 -0.0871 0.0467 -0.1073 0.0639 0.1774 0.2533 0.1768 -0.0058 -0.0747 0.2150 0.0432 161. (0.00082) RY ( 3) C 6 s( 34.79%)p 0.87( 30.18%)d 1.01( 35.03%) 0.0000 0.0145 0.5881 0.0412 0.0092 -0.0176 0.3392 0.3626 0.1618 0.0315 0.0388 0.0209 -0.0871 0.0069 0.1301 0.0357 0.0060 0.1669 0.0308 0.0569 -0.0684 -0.1662 0.0805 -0.3133 -0.3558 0.2273 -0.0553 162. (0.00039) RY ( 4) C 6 s( 38.08%)p 1.39( 52.91%)d 0.24( 9.00%) 0.0000 -0.0107 0.6168 -0.0144 0.0060 -0.0090 -0.4926 -0.3848 0.2704 0.0146 0.2430 0.0019 -0.0016 0.0074 0.0482 0.0528 -0.0279 -0.1505 0.0375 -0.0649 0.0827 -0.0318 0.0669 0.1969 0.0294 -0.0896 0.0419 163. (0.00028) RY ( 5) C 6 s( 11.05%)p 6.61( 73.06%)d 1.44( 15.89%) 0.0000 0.0012 -0.1495 0.2780 0.1043 -0.0178 -0.4041 0.3320 0.2168 0.0055 0.0844 -0.5210 0.3098 -0.0014 0.0616 -0.1470 0.0988 -0.0796 -0.0048 0.0085 -0.0273 -0.1755 0.0142 -0.2204 0.1446 0.1977 -0.1104 164. (0.00014) RY ( 6) C 6 s( 2.59%)p13.54( 35.08%)d24.05( 62.33%) 0.0000 0.0060 0.1501 0.0544 -0.0195 0.0216 0.2612 -0.2470 -0.2576 0.0145 -0.1652 -0.2849 -0.1618 0.0041 -0.0948 -0.0897 -0.0533 -0.6743 0.2427 0.0526 -0.1162 -0.0680 0.0417 -0.1160 0.1284 0.2185 -0.0966 165. (0.00011) RY ( 7) C 6 s( 15.20%)p 1.76( 26.71%)d 3.82( 58.10%) 0.0000 -0.0006 0.0039 0.3865 -0.0508 0.0008 0.1439 -0.0987 0.3992 -0.0073 -0.0806 0.0949 0.1461 0.0040 -0.0783 0.1847 0.0102 -0.0843 0.1557 -0.2129 -0.3215 0.4533 -0.3082 -0.2447 0.0390 -0.1485 0.1308 166. (0.00010) RY ( 8) C 6 s( 2.83%)p 4.70( 13.28%)d29.68( 83.89%) 167. (0.00004) RY ( 9) C 6 s( 33.77%)p 0.31( 10.61%)d 1.65( 55.62%) 168. (0.00002) RY (10) C 6 s( 17.13%)p 2.65( 45.33%)d 2.19( 37.53%) 169. (0.00001) RY (11) C 6 s( 17.64%)p 2.60( 45.94%)d 2.06( 36.42%) 170. (0.00001) RY (12) C 6 s( 1.17%)p57.25( 67.09%)d27.08( 31.74%) 171. (0.00000) RY (13) C 6 s( 1.87%)p11.89( 22.26%)d40.52( 75.87%) 172. (0.00000) RY (14) C 6 s( 10.47%)p 3.77( 39.49%)d 4.78( 50.03%) 173. (0.00000) RY (15) C 6 s( 2.86%)p22.77( 65.06%)d11.23( 32.08%) 174. (0.00000) RY (16) C 6 s( 40.72%)p 0.44( 17.95%)d 1.02( 41.33%) 175. (0.00000) RY (17) C 6 s( 1.09%)p23.55( 25.78%)d66.80( 73.13%) 176. (0.00000) RY (18) C 6 s( 22.66%)p 1.81( 41.04%)d 1.60( 36.31%) 177. (0.00000) RY (19) C 6 s( 32.42%)p 0.64( 20.75%)d 1.44( 46.83%) 178. (0.00000) RY (20) C 6 s( 3.71%)p 2.74( 10.17%)d23.21( 86.12%) 179. (0.00000) RY (21) C 6 s( 2.86%)p21.78( 62.19%)d12.24( 34.95%) 180. (0.00000) RY (22) C 6 s( 4.43%)p 5.00( 22.17%)d16.57( 73.40%) 181. (0.00265) RY ( 1) C 7 s( 9.57%)p 9.21( 88.11%)d 0.24( 2.32%) 0.0000 -0.0114 0.3074 0.0320 0.0064 0.0127 -0.8377 -0.0001 -0.0153 -0.0135 0.3999 0.0101 -0.0041 -0.0056 0.1361 0.0112 0.0119 -0.0035 0.0166 -0.0033 0.0268 0.0232 0.0155 -0.0717 -0.1121 0.0605 0.0032 182. (0.00096) RY ( 2) C 7 s( 0.08%)p99.99( 85.75%)d99.99( 14.16%) 0.0000 0.0002 -0.0129 0.0238 0.0105 0.0027 -0.0233 -0.0074 -0.0186 -0.0016 0.2725 -0.0198 -0.0061 0.0143 -0.8772 0.0958 -0.0547 0.0172 0.0183 -0.0966 -0.1474 -0.2562 -0.1551 -0.0268 -0.0831 -0.0951 -0.0600 183. (0.00024) RY ( 3) C 7 s( 9.95%)p 7.24( 72.06%)d 1.81( 17.99%) 0.0000 -0.0103 0.2844 -0.1360 -0.0049 -0.0091 -0.2511 -0.3039 0.1961 -0.0055 -0.6090 -0.1895 0.2940 0.0007 -0.1740 0.0020 0.0563 0.2028 -0.0948 -0.0507 0.0093 0.0378 -0.1026 -0.1776 0.1640 -0.2144 0.1037 184. (0.00011) RY ( 4) C 7 s( 25.90%)p 1.37( 35.53%)d 1.49( 38.58%) 0.0000 0.0016 0.4987 0.1009 0.0085 -0.0241 -0.0144 0.2070 -0.1613 -0.0030 -0.2427 0.1679 -0.4276 -0.0023 -0.0749 0.0482 -0.0879 -0.2970 0.0473 -0.1716 0.0427 0.0257 -0.1021 0.3802 0.3005 -0.1333 -0.0194 185. (0.00004) RY ( 5) C 7 s( 7.46%)p 4.21( 31.40%)d 8.19( 61.13%) 186. (0.00004) RY ( 6) C 7 s( 19.35%)p 2.03( 39.28%)d 2.14( 41.38%) 187. (0.00002) RY ( 7) C 7 s( 11.62%)p 2.10( 24.46%)d 5.50( 63.93%) 188. (0.00001) RY ( 8) C 7 s( 11.58%)p 1.33( 15.37%)d 6.31( 73.05%) 189. (0.00001) RY ( 9) C 7 s( 13.89%)p 2.90( 40.31%)d 3.30( 45.80%) 190. (0.00000) RY (10) C 7 s( 9.02%)p 4.43( 39.92%)d 5.66( 51.06%) 191. (0.00000) RY (11) C 7 s( 3.07%)p10.40( 31.94%)d21.15( 64.99%) 192. (0.00000) RY (12) C 7 s( 18.29%)p 2.23( 40.71%)d 2.24( 41.00%) 193. (0.00000) RY (13) C 7 s( 11.15%)p 5.04( 56.20%)d 2.93( 32.66%) 194. (0.00000) RY (14) C 7 s( 50.61%)p 0.47( 23.59%)d 0.51( 25.80%) 195. (0.00000) RY (15) C 7 s( 7.19%)p 5.02( 36.05%)d 7.90( 56.76%) 196. (0.00000) RY (16) C 7 s( 2.79%)p24.73( 69.06%)d10.08( 28.15%) 197. (0.00000) RY (17) C 7 s( 1.29%)p24.21( 31.14%)d52.54( 67.58%) 198. (0.00000) RY (18) C 7 s( 13.94%)p 2.69( 37.43%)d 3.49( 48.64%) 199. (0.00000) RY (19) C 7 s( 6.39%)p 2.41( 15.37%)d12.24( 78.24%) 200. (0.00000) RY (20) C 7 s( 7.19%)p 0.47( 3.38%)d12.44( 89.43%) 201. (0.00000) RY (21) C 7 s( 56.26%)p 0.36( 20.14%)d 0.42( 23.60%) 202. (0.00000) RY (22) C 7 s( 3.45%)p18.32( 63.17%)d 9.68( 33.38%) 203. (0.00041) RY ( 1) H 8 s( 92.83%)p 0.08( 7.17%) 0.0053 0.9635 0.0060 0.2655 0.0306 -0.0145 204. (0.00008) RY ( 2) H 8 s( 20.69%)p 3.83( 79.31%) 205. (0.00004) RY ( 3) H 8 s( 0.03%)p99.99( 99.97%) 206. (0.00001) RY ( 4) H 8 s( 78.12%)p 0.28( 21.88%) 207. (0.00001) RY ( 5) H 8 s( 8.37%)p10.95( 91.63%) 208. (0.00063) RY ( 1) H 9 s( 97.94%)p 0.02( 2.06%) 0.0037 0.9896 -0.0021 0.0629 0.1223 -0.0418 209. (0.00007) RY ( 2) H 9 s( 31.35%)p 2.19( 68.65%) 210. (0.00006) RY ( 3) H 9 s( 28.06%)p 2.56( 71.94%) 211. (0.00003) RY ( 4) H 9 s( 6.83%)p13.65( 93.17%) 212. (0.00001) RY ( 5) H 9 s( 35.88%)p 1.79( 64.12%) 213. (0.00072) RY ( 1) H 10 s( 97.02%)p 0.03( 2.98%) 0.0040 0.9850 0.0012 0.0948 0.1169 0.0844 214. (0.00009) RY ( 2) H 10 s( 41.50%)p 1.41( 58.50%) 215. (0.00005) RY ( 3) H 10 s( 12.26%)p 7.15( 87.74%) 216. (0.00003) RY ( 4) H 10 s( 14.74%)p 5.79( 85.26%) 217. (0.00001) RY ( 5) H 10 s( 34.53%)p 1.90( 65.47%) 218. (0.00127) RY ( 1) H 11 s( 97.91%)p 0.02( 2.09%) 0.0052 0.9895 -0.0016 0.0146 -0.1438 -0.0060 219. (0.00010) RY ( 2) H 11 s( 33.50%)p 1.98( 66.50%) 220. (0.00007) RY ( 3) H 11 s( 5.27%)p17.99( 94.73%) 221. (0.00005) RY ( 4) H 11 s( 1.52%)p64.81( 98.48%) 222. (0.00001) RY ( 5) H 11 s( 61.87%)p 0.62( 38.13%) 223. (0.00112) RY ( 1) H 12 s( 97.94%)p 0.02( 2.06%) 0.0045 0.9896 0.0010 0.0134 -0.1355 -0.0459 224. (0.00013) RY ( 2) H 12 s( 22.31%)p 3.48( 77.69%) -0.0026 0.0099 0.4722 0.8498 0.0861 0.2175 225. (0.00007) RY ( 3) H 12 s( 9.73%)p 9.28( 90.27%) 226. (0.00004) RY ( 4) H 12 s( 6.16%)p15.22( 93.84%) 227. (0.00001) RY ( 5) H 12 s( 63.94%)p 0.56( 36.06%) 228. (0.00113) RY ( 1) H 13 s( 98.64%)p 0.01( 1.36%) 0.0042 0.9932 0.0001 0.0494 0.0814 -0.0670 229. (0.00011) RY ( 2) H 13 s( 5.80%)p16.24( 94.20%) -0.0069 0.0218 0.2398 -0.7366 0.4994 0.3873 230. (0.00009) RY ( 3) H 13 s( 13.43%)p 6.44( 86.57%) 231. (0.00003) RY ( 4) H 13 s( 5.68%)p16.61( 94.32%) 232. (0.00002) RY ( 5) H 13 s( 76.51%)p 0.31( 23.49%) 233. (0.00080) RY ( 1) H 14 s( 97.03%)p 0.03( 2.97%) 0.0055 0.9850 -0.0079 0.0965 0.1362 0.0430 234. (0.00012) RY ( 2) H 14 s( 42.35%)p 1.36( 57.65%) -0.0155 0.1100 0.6412 -0.5464 -0.2188 -0.4797 235. (0.00007) RY ( 3) H 14 s( 2.85%)p34.14( 97.15%) 236. (0.00004) RY ( 4) H 14 s( 0.85%)p99.99( 99.15%) 237. (0.00002) RY ( 5) H 14 s( 56.99%)p 0.75( 43.01%) 238. (0.00068) RY ( 1) H 15 s( 96.85%)p 0.03( 3.15%) 0.0051 0.9841 -0.0020 -0.0964 0.1284 -0.0757 239. (0.00009) RY ( 2) H 15 s( 4.94%)p19.25( 95.06%) 240. (0.00008) RY ( 3) H 15 s( 44.32%)p 1.26( 55.68%) 241. (0.00003) RY ( 4) H 15 s( 14.41%)p 5.94( 85.59%) 242. (0.00002) RY ( 5) H 15 s( 39.55%)p 1.53( 60.45%) 243. (0.00107) RY ( 1) H 16 s( 98.32%)p 0.02( 1.68%) 0.0047 0.9916 -0.0007 -0.0587 0.0645 0.0959 244. (0.00010) RY ( 2) H 16 s( 1.02%)p96.69( 98.98%) -0.0013 0.0088 0.1008 0.7894 0.6053 -0.0150 245. (0.00008) RY ( 3) H 16 s( 38.67%)p 1.59( 61.33%) 246. (0.00003) RY ( 4) H 16 s( 28.40%)p 2.52( 71.60%) 247. (0.00002) RY ( 5) H 16 s( 33.66%)p 1.97( 66.34%) 248. (0.00104) RY ( 1) H 17 s( 98.47%)p 0.02( 1.53%) 0.0046 0.9923 -0.0003 -0.0756 -0.0319 -0.0927 249. (0.00010) RY ( 2) H 17 s( 0.14%)p99.99( 99.86%) 250. (0.00008) RY ( 3) H 17 s( 37.71%)p 1.65( 62.29%) 251. (0.00003) RY ( 4) H 17 s( 18.14%)p 4.51( 81.86%) 252. (0.00002) RY ( 5) H 17 s( 45.61%)p 1.19( 54.39%) 253. (0.00064) RY ( 1) H 18 s( 96.31%)p 0.04( 3.69%) 0.0054 0.9814 -0.0023 -0.1479 -0.0867 0.0867 254. (0.00009) RY ( 2) H 18 s( 6.09%)p15.41( 93.91%) 255. (0.00008) RY ( 3) H 18 s( 43.92%)p 1.28( 56.08%) 256. (0.00003) RY ( 4) H 18 s( 15.66%)p 5.39( 84.34%) 257. (0.00002) RY ( 5) H 18 s( 38.09%)p 1.63( 61.91%) 258. (0.00129) RY ( 1) H 19 s( 98.91%)p 0.01( 1.09%) 0.0041 0.9945 0.0005 0.0030 -0.0827 0.0639 259. (0.00011) RY ( 2) H 19 s( 7.85%)p11.74( 92.15%) -0.0073 0.0140 0.2797 -0.8571 -0.1684 -0.3981 260. (0.00009) RY ( 3) H 19 s( 12.06%)p 7.29( 87.94%) 261. (0.00003) RY ( 4) H 19 s( 5.17%)p18.36( 94.83%) 262. (0.00001) RY ( 5) H 19 s( 76.09%)p 0.31( 23.91%) 263. (0.00100) RY ( 1) H 20 s( 97.33%)p 0.03( 2.67%) 0.0053 0.9865 -0.0072 0.0045 -0.1616 -0.0235 264. (0.00015) RY ( 2) H 20 s( 53.52%)p 0.87( 46.48%) -0.0135 0.0847 0.7265 -0.3429 0.4138 0.4195 265. (0.00006) RY ( 3) H 20 s( 2.20%)p44.53( 97.80%) 266. (0.00004) RY ( 4) H 20 s( 0.35%)p99.99( 99.65%) 267. (0.00001) RY ( 5) H 20 s( 46.66%)p 1.14( 53.34%) 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 =============================================================================== 8. BD ( 1) C 1- C 2 103.3 148.9 104.2 153.9 4.9 76.4 324.4 4.4 9. BD ( 1) C 1- C 5 96.9 40.6 99.5 37.1 4.3 85.4 224.1 4.2 10. BD ( 1) C 1- H 19 9.2 280.8 10.2 268.9 2.2 -- -- -- 11. BD ( 1) C 1- H 20 114.4 279.5 116.3 278.4 2.1 -- -- -- 12. BD ( 1) C 2- C 3 76.0 76.1 76.0 80.8 4.6 104.2 251.5 4.5 15. BD ( 1) C 3- C 4 101.7 3.2 101.9 7.5 4.3 77.5 178.7 4.5 18. BD ( 1) C 4- C 5 85.3 291.0 83.0 294.1 3.9 92.6 106.9 4.6 19. BD ( 1) C 4- H 13 165.4 54.6 164.8 62.4 2.1 -- -- -- 20. BD ( 1) C 4- H 14 60.9 51.6 59.1 52.7 2.1 -- -- -- 21. BD ( 1) C 5- C 6 93.8 344.3 91.7 345.2 2.3 83.8 162.9 2.8 23. BD ( 1) C 6- H 11 55.4 280.4 53.6 281.6 2.1 -- -- -- 24. BD ( 1) C 6- H 12 157.9 276.3 158.1 281.4 1.9 -- -- -- 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 8. BD ( 1) C 1- C 2 28. LV ( 1) C 5 1.07 0.38 0.018 8. BD ( 1) C 1- C 2 30. BD*( 1) C 1- C 5 0.90 0.94 0.026 8. BD ( 1) C 1- C 2 36. BD*( 1) C 3- C 4 0.61 0.89 0.021 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 15 1.60 0.95 0.035 8. BD ( 1) C 1- C 2 42. BD*( 1) C 5- C 6 3.90 0.96 0.055 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 0.57 1.40 0.025 8. BD ( 1) C 1- C 2 138. RY ( 2) C 5 0.66 1.43 0.027 9. BD ( 1) C 1- C 5 29. BD*( 1) C 1- C 2 0.81 0.97 0.025 9. BD ( 1) C 1- C 5 32. BD*( 1) C 1- H 20 0.85 1.00 0.026 9. BD ( 1) C 1- C 5 35. BD*( 1) C 2- H 18 1.06 1.03 0.030 9. BD ( 1) C 1- C 5 41. BD*( 1) C 4- H 14 1.59 1.00 0.036 9. BD ( 1) C 1- C 5 43. BD*( 1) C 6- C 7 1.89 0.98 0.038 9. BD ( 1) C 1- C 5 71. RY ( 1) C 2 0.77 1.47 0.030 9. BD ( 1) C 1- C 5 93. RY ( 1) C 3 0.61 1.49 0.027 9. BD ( 1) C 1- C 5 115. RY ( 1) C 4 1.29 1.45 0.039 9. BD ( 1) C 1- C 5 159. RY ( 1) C 6 2.07 1.40 0.048 9. BD ( 1) C 1- C 5 258. RY ( 1) H 19 0.55 1.48 0.026 10. BD ( 1) C 1- H 19 28. LV ( 1) C 5 29.22 0.33 0.087 10. BD ( 1) C 1- H 19 34. BD*( 1) C 2- H 17 2.29 0.88 0.040 10. BD ( 1) C 1- H 19 35. BD*( 1) C 2- H 18 0.76 0.89 0.023 11. BD ( 1) C 1- H 20 28. LV ( 1) C 5 5.01 0.34 0.037 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 1.15 0.86 0.028 11. BD ( 1) C 1- H 20 34. BD*( 1) C 2- H 17 0.54 0.90 0.020 11. BD ( 1) C 1- H 20 39. BD*( 1) C 4- C 5 2.55 0.91 0.043 11. BD ( 1) C 1- H 20 72. RY ( 2) C 2 0.59 1.77 0.029 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 2.34 0.91 0.041 12. BD ( 1) C 2- C 3 39. BD*( 1) C 4- C 5 0.51 0.93 0.019 12. BD ( 1) C 2- C 3 41. BD*( 1) C 4- H 14 2.20 0.91 0.040 13. BD ( 1) C 2- H 17 31. BD*( 1) C 1- H 19 2.44 0.81 0.040 13. BD ( 1) C 2- H 17 37. BD*( 1) C 3- H 15 0.64 0.88 0.021 13. BD ( 1) C 2- H 17 38. BD*( 1) C 3- H 16 2.19 0.87 0.039 14. BD ( 1) C 2- H 18 30. BD*( 1) C 1- C 5 1.79 0.88 0.036 14. BD ( 1) C 2- H 18 31. BD*( 1) C 1- H 19 0.69 0.81 0.021 14. BD ( 1) C 2- H 18 36. BD*( 1) C 3- C 4 1.60 0.82 0.032 14. BD ( 1) C 2- H 18 38. BD*( 1) C 3- H 16 0.65 0.87 0.021 14. BD ( 1) C 2- H 18 94. RY ( 2) C 3 0.53 1.67 0.026 15. BD ( 1) C 3- C 4 28. LV ( 1) C 5 0.57 0.38 0.013 15. BD ( 1) C 3- C 4 29. BD*( 1) C 1- C 2 0.59 0.89 0.020 15. BD ( 1) C 3- C 4 35. BD*( 1) C 2- H 18 1.58 0.95 0.035 15. BD ( 1) C 3- C 4 39. BD*( 1) C 4- C 5 1.00 0.94 0.027 15. BD ( 1) C 3- C 4 42. BD*( 1) C 5- C 6 4.26 0.96 0.057 15. BD ( 1) C 3- C 4 71. RY ( 1) C 2 0.55 1.39 0.025 16. BD ( 1) C 3- H 15 29. BD*( 1) C 1- C 2 1.57 0.82 0.032 16. BD ( 1) C 3- H 15 34. BD*( 1) C 2- H 17 0.64 0.87 0.021 16. BD ( 1) C 3- H 15 39. BD*( 1) C 4- C 5 1.73 0.88 0.035 16. BD ( 1) C 3- H 15 40. BD*( 1) C 4- H 13 0.76 0.81 0.022 16. BD ( 1) C 3- H 15 72. RY ( 2) C 2 0.53 1.74 0.027 17. BD ( 1) C 3- H 16 34. BD*( 1) C 2- H 17 2.22 0.87 0.039 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- H 18 0.64 0.88 0.021 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- H 13 2.38 0.81 0.039 17. BD ( 1) C 3- H 16 41. BD*( 1) C 4- H 14 0.56 0.85 0.019 18. BD ( 1) C 4- C 5 32. BD*( 1) C 1- H 20 1.79 1.00 0.038 18. BD ( 1) C 4- C 5 36. BD*( 1) C 3- C 4 0.86 0.97 0.026 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 15 0.95 1.04 0.028 18. BD ( 1) C 4- C 5 41. BD*( 1) C 4- H 14 0.85 1.00 0.026 18. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 11 1.17 0.99 0.030 18. BD ( 1) C 4- C 5 49. RY ( 1) C 1 1.77 1.46 0.045 18. BD ( 1) C 4- C 5 71. RY ( 1) C 2 0.68 1.48 0.028 18. BD ( 1) C 4- C 5 93. RY ( 1) C 3 0.65 1.49 0.028 18. BD ( 1) C 4- C 5 159. RY ( 1) C 6 2.30 1.40 0.051 19. BD ( 1) C 4- H 13 28. LV ( 1) C 5 26.84 0.33 0.084 19. BD ( 1) C 4- H 13 30. BD*( 1) C 1- C 5 0.78 0.89 0.024 19. BD ( 1) C 4- H 13 37. BD*( 1) C 3- H 15 0.81 0.90 0.024 19. BD ( 1) C 4- H 13 38. BD*( 1) C 3- H 16 2.04 0.88 0.038 19. BD ( 1) C 4- H 13 40. BD*( 1) C 4- H 13 0.54 0.82 0.019 19. BD ( 1) C 4- H 13 138. RY ( 2) C 5 0.66 1.38 0.027 20. BD ( 1) C 4- H 14 28. LV ( 1) C 5 7.13 0.34 0.044 20. BD ( 1) C 4- H 14 30. BD*( 1) C 1- C 5 2.23 0.91 0.040 20. BD ( 1) C 4- H 14 33. BD*( 1) C 2- C 3 1.14 0.86 0.028 20. BD ( 1) C 4- H 14 38. BD*( 1) C 3- H 16 0.64 0.90 0.021 20. BD ( 1) C 4- H 14 94. RY ( 2) C 3 0.64 1.69 0.029 21. BD ( 1) C 5- C 6 29. BD*( 1) C 1- C 2 0.95 0.99 0.027 21. BD ( 1) C 5- C 6 36. BD*( 1) C 3- C 4 1.00 0.99 0.028 21. BD ( 1) C 5- C 6 43. BD*( 1) C 6- C 7 1.06 1.00 0.029 21. BD ( 1) C 5- C 6 44. BD*( 1) C 6- H 11 0.52 1.00 0.020 21. BD ( 1) C 5- C 6 46. BD*( 1) C 7- H 8 0.66 1.04 0.023 21. BD ( 1) C 5- C 6 49. RY ( 1) C 1 1.77 1.48 0.046 21. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.13 1.47 0.036 21. BD ( 1) C 5- C 6 181. RY ( 1) C 7 0.88 1.42 0.032 21. BD ( 1) C 5- C 6 223. RY ( 1) H 12 0.52 1.51 0.025 22. BD ( 1) C 6- C 7 28. LV ( 1) C 5 0.51 0.40 0.013 22. BD ( 1) C 6- C 7 30. BD*( 1) C 1- C 5 3.24 0.96 0.050 22. BD ( 1) C 6- C 7 42. BD*( 1) C 5- C 6 1.28 0.98 0.032 22. BD ( 1) C 6- C 7 45. BD*( 1) C 6- H 12 0.51 0.89 0.019 22. BD ( 1) C 6- C 7 138. RY ( 2) C 5 1.12 1.45 0.036 23. BD ( 1) C 6- H 11 28. LV ( 1) C 5 7.94 0.33 0.046 23. BD ( 1) C 6- H 11 39. BD*( 1) C 4- C 5 4.44 0.90 0.056 23. BD ( 1) C 6- H 11 47. BD*( 1) C 7- H 9 2.36 0.89 0.041 23. BD ( 1) C 6- H 11 137. RY ( 1) C 5 0.67 1.64 0.030 24. BD ( 1) C 6- H 12 28. LV ( 1) C 5 28.08 0.33 0.085 24. BD ( 1) C 6- H 12 39. BD*( 1) C 4- C 5 1.42 0.89 0.032 24. BD ( 1) C 6- H 12 48. BD*( 1) C 7- H 10 2.66 0.88 0.043 25. BD ( 1) C 7- H 8 42. BD*( 1) C 5- C 6 3.60 0.90 0.051 26. BD ( 1) C 7- H 9 44. BD*( 1) C 6- H 11 2.89 0.84 0.044 27. BD ( 1) C 7- H 10 45. BD*( 1) C 6- H 12 2.90 0.81 0.043 27. BD ( 1) C 7- H 10 160. RY ( 2) C 6 0.56 1.47 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99998 -10.21940 2. CR ( 1) C 2 1.99999 -10.19405 3. CR ( 1) C 3 1.99999 -10.19371 4. CR ( 1) C 4 1.99998 -10.21995 5. CR ( 1) C 5 1.99999 -10.31327 6. CR ( 1) C 6 1.99998 -10.22327 7. CR ( 1) C 7 1.99999 -10.18358 8. BD ( 1) C 1- C 2 1.97293 -0.54647 42(v),37(v),28(v),30(g) 138(v),36(v),93(v) 9. BD ( 1) C 1- C 5 1.97826 -0.63214 159(v),43(v),41(v),115(v) 35(v),32(g),29(g),71(v) 93(r),258(v) 10. BD ( 1) C 1- H 19 1.87469 -0.49227 28(v),34(v),35(v) 11. BD ( 1) C 1- H 20 1.96004 -0.50928 28(v),39(v),33(v),72(v) 34(v) 12. BD ( 1) C 2- C 3 1.98269 -0.53476 32(v),41(v),39(v) 13. BD ( 1) C 2- H 17 1.98027 -0.48075 31(v),38(v),37(v) 14. BD ( 1) C 2- H 18 1.98297 -0.48475 30(v),36(v),31(v),38(v) 94(v) 15. BD ( 1) C 3- C 4 1.97614 -0.54704 42(v),35(v),39(g),29(v) 28(v),71(v) 16. BD ( 1) C 3- H 15 1.98352 -0.48451 39(v),29(v),40(v),34(v) 72(v) 17. BD ( 1) C 3- H 16 1.98014 -0.48029 40(v),34(v),35(v),41(v) 18. BD ( 1) C 4- C 5 1.97761 -0.63320 159(v),32(v),49(v),44(v) 37(v),36(g),41(g),71(r) 93(v) 19. BD ( 1) C 4- H 13 1.87915 -0.49438 28(v),38(v),37(v),30(v) 138(v),40(g) 20. BD ( 1) C 4- H 14 1.95186 -0.50904 28(v),30(v),33(v),94(v) 38(v) 21. BD ( 1) C 5- C 6 1.98519 -0.64982 49(v),115(v),43(g),36(v) 29(v),181(v),46(v),44(g) 223(v) 22. BD ( 1) C 6- C 7 1.98435 -0.56239 30(v),42(g),138(v),28(v) 45(g) 23. BD ( 1) C 6- H 11 1.94331 -0.49946 28(v),39(v),47(v),137(v) 24. BD ( 1) C 6- H 12 1.87895 -0.49150 28(v),48(v),39(v) 25. BD ( 1) C 7- H 8 1.98684 -0.48173 42(v) 26. BD ( 1) C 7- H 9 1.98857 -0.48571 44(v) 27. BD ( 1) C 7- H 10 1.98726 -0.48407 45(v),160(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 5 0.44558 -0.16537 29. BD*( 1) C 1- C 2 0.01117 0.33907 30. BD*( 1) C 1- C 5 0.02160 0.39846 31. BD*( 1) C 1- H 19 0.01330 0.32435 32. BD*( 1) C 1- H 20 0.01321 0.37129 33. BD*( 1) C 2- C 3 0.00705 0.35263 34. BD*( 1) C 2- H 17 0.01344 0.38943 35. BD*( 1) C 2- H 18 0.00916 0.40201 36. BD*( 1) C 3- C 4 0.01159 0.33974 37. BD*( 1) C 3- H 15 0.00912 0.40195 38. BD*( 1) C 3- H 16 0.01302 0.38952 39. BD*( 1) C 4- C 5 0.02547 0.39728 40. BD*( 1) C 4- H 13 0.01250 0.32957 41. BD*( 1) C 4- H 14 0.01328 0.37086 42. BD*( 1) C 5- C 6 0.02427 0.41514 43. BD*( 1) C 6- C 7 0.00763 0.35276 44. BD*( 1) C 6- H 11 0.01576 0.35354 45. BD*( 1) C 6- H 12 0.01360 0.32490 46. BD*( 1) C 7- H 8 0.00380 0.39360 47. BD*( 1) C 7- H 9 0.00578 0.38981 48. BD*( 1) C 7- H 10 0.00614 0.38800 49. RY ( 1) C 1 0.00475 0.82944 50. RY ( 2) C 1 0.00173 1.03053 51. RY ( 3) C 1 0.00063 1.27538 52. RY ( 4) C 1 0.00030 1.24207 53. RY ( 5) C 1 0.00024 1.79065 54. RY ( 6) C 1 0.00019 1.66742 55. RY ( 7) C 1 0.00018 2.67915 56. RY ( 8) C 1 0.00012 2.01628 57. RY ( 9) C 1 0.00007 1.58582 58. RY (10) C 1 0.00007 3.17102 59. RY (11) C 1 0.00003 1.78518 60. RY (12) C 1 0.00002 2.42072 61. RY (13) C 1 0.00001 1.97754 62. RY (14) C 1 0.00000 2.22522 63. RY (15) C 1 0.00000 4.07961 64. RY (16) C 1 0.00000 2.26431 65. RY (17) C 1 0.00000 2.56841 66. RY (18) C 1 0.00000 4.71300 67. RY (19) C 1 0.00000 4.72270 68. RY (20) C 1 0.00000 6.26049 69. RY (21) C 1 0.00000 4.76077 70. RY (22) C 1 0.00000 7.20427 71. RY ( 1) C 2 0.00385 0.84256 72. RY ( 2) C 2 0.00131 1.25875 73. RY ( 3) C 2 0.00052 1.26683 74. RY ( 4) C 2 0.00031 1.87475 75. RY ( 5) C 2 0.00022 2.20454 76. RY ( 6) C 2 0.00015 2.81833 77. RY ( 7) C 2 0.00011 1.91141 78. RY ( 8) C 2 0.00007 1.57924 79. RY ( 9) C 2 0.00005 2.30271 80. RY (10) C 2 0.00002 1.60911 81. RY (11) C 2 0.00001 2.00460 82. RY (12) C 2 0.00000 1.09816 83. RY (13) C 2 0.00000 4.21117 84. RY (14) C 2 0.00000 2.86375 85. RY (15) C 2 0.00000 15.24265 86. RY (16) C 2 0.00000 2.84422 87. RY (17) C 2 0.00000 2.68696 88. RY (18) C 2 0.00000 1.97546 89. RY (19) C 2 0.00000 2.28462 90. RY (20) C 2 0.00000 3.27995 91. RY (21) C 2 0.00000 1.45630 92. RY (22) C 2 0.00000 5.32241 93. RY ( 1) C 3 0.00377 0.85336 94. RY ( 2) C 3 0.00144 1.18461 95. RY ( 3) C 3 0.00052 1.33384 96. RY ( 4) C 3 0.00030 1.76931 97. RY ( 5) C 3 0.00021 2.05844 98. RY ( 6) C 3 0.00017 2.63609 99. RY ( 7) C 3 0.00012 1.93734 100. RY ( 8) C 3 0.00007 1.62860 101. RY ( 9) C 3 0.00005 2.56520 102. RY (10) C 3 0.00002 1.47449 103. RY (11) C 3 0.00001 2.04385 104. RY (12) C 3 0.00000 2.38729 105. RY (13) C 3 0.00000 2.51275 106. RY (14) C 3 0.00000 9.09100 107. RY (15) C 3 0.00000 2.01030 108. RY (16) C 3 0.00000 3.19207 109. RY (17) C 3 0.00000 2.25503 110. RY (18) C 3 0.00000 1.65859 111. RY (19) C 3 0.00000 6.13925 112. RY (20) C 3 0.00000 5.96244 113. RY (21) C 3 0.00000 5.49135 114. RY (22) C 3 0.00000 3.28972 115. RY ( 1) C 4 0.00359 0.82129 116. RY ( 2) C 4 0.00197 0.94426 117. RY ( 3) C 4 0.00064 1.33223 118. RY ( 4) C 4 0.00038 1.28008 119. RY ( 5) C 4 0.00032 2.50638 120. RY ( 6) C 4 0.00022 1.62218 121. RY ( 7) C 4 0.00018 2.63681 122. RY ( 8) C 4 0.00016 1.47094 123. RY ( 9) C 4 0.00009 4.55938 124. RY (10) C 4 0.00008 2.27876 125. RY (11) C 4 0.00005 2.38916 126. RY (12) C 4 0.00002 2.35315 127. RY (13) C 4 0.00001 1.44543 128. RY (14) C 4 0.00001 3.89072 129. RY (15) C 4 0.00000 3.30556 130. RY (16) C 4 0.00000 3.36523 131. RY (17) C 4 0.00000 3.15731 132. RY (18) C 4 0.00000 3.58556 133. RY (19) C 4 0.00000 3.55438 134. RY (20) C 4 0.00000 6.52633 135. RY (21) C 4 0.00000 4.62801 136. RY (22) C 4 0.00000 3.70096 137. RY ( 1) C 5 0.00387 1.14208 138. RY ( 2) C 5 0.00336 0.88307 139. RY ( 3) C 5 0.00155 1.17261 140. RY ( 4) C 5 0.00073 2.37631 141. RY ( 5) C 5 0.00068 1.17896 142. RY ( 6) C 5 0.00048 2.18348 143. RY ( 7) C 5 0.00032 2.48825 144. RY ( 8) C 5 0.00023 1.55672 145. RY ( 9) C 5 0.00018 2.15494 146. RY (10) C 5 0.00016 1.49566 147. RY (11) C 5 0.00009 2.01254 148. RY (12) C 5 0.00005 1.79919 149. RY (13) C 5 0.00003 1.74753 150. RY (14) C 5 0.00001 1.94624 151. RY (15) C 5 0.00000 3.21977 152. RY (16) C 5 0.00000 2.85458 153. RY (17) C 5 0.00000 17.77763 154. RY (18) C 5 0.00000 2.33140 155. RY (19) C 5 0.00000 2.89417 156. RY (20) C 5 0.00000 2.51157 157. RY (21) C 5 0.00000 3.93536 158. RY (22) C 5 0.00000 4.23472 159. RY ( 1) C 6 0.00587 0.76927 160. RY ( 2) C 6 0.00120 0.98209 161. RY ( 3) C 6 0.00082 1.47838 162. RY ( 4) C 6 0.00039 1.99745 163. RY ( 5) C 6 0.00028 2.13715 164. RY ( 6) C 6 0.00014 1.25504 165. RY ( 7) C 6 0.00011 2.09862 166. RY ( 8) C 6 0.00010 1.89067 167. RY ( 9) C 6 0.00004 1.03369 168. RY (10) C 6 0.00002 2.56268 169. RY (11) C 6 0.00001 2.17509 170. RY (12) C 6 0.00001 1.86907 171. RY (13) C 6 0.00000 1.99313 172. RY (14) C 6 0.00000 2.38283 173. RY (15) C 6 0.00000 1.54970 174. RY (16) C 6 0.00000 9.97786 175. RY (17) C 6 0.00000 2.79711 176. RY (18) C 6 0.00000 5.81652 177. RY (19) C 6 0.00000 7.72874 178. RY (20) C 6 0.00000 4.15050 179. RY (21) C 6 0.00000 2.54409 180. RY (22) C 6 0.00000 3.99185 181. RY ( 1) C 7 0.00265 0.76795 182. RY ( 2) C 7 0.00096 0.85149 183. RY ( 3) C 7 0.00024 2.06008 184. RY ( 4) C 7 0.00011 1.96003 185. RY ( 5) C 7 0.00004 1.48475 186. RY ( 6) C 7 0.00004 1.49482 187. RY ( 7) C 7 0.00002 1.77110 188. RY ( 8) C 7 0.00001 2.20148 189. RY ( 9) C 7 0.00001 1.38710 190. RY (10) C 7 0.00000 1.72603 191. RY (11) C 7 0.00000 1.98704 192. RY (12) C 7 0.00000 5.50348 193. RY (13) C 7 0.00000 1.89103 194. RY (14) C 7 0.00000 4.71748 195. RY (15) C 7 0.00000 3.44499 196. RY (16) C 7 0.00000 2.31666 197. RY (17) C 7 0.00000 3.45896 198. RY (18) C 7 0.00000 2.50588 199. RY (19) C 7 0.00000 3.61177 200. RY (20) C 7 0.00000 4.64005 201. RY (21) C 7 0.00000 8.66113 202. RY (22) C 7 0.00000 2.24503 203. RY ( 1) H 8 0.00041 0.60002 204. RY ( 2) H 8 0.00008 2.07778 205. RY ( 3) H 8 0.00004 1.89185 206. RY ( 4) H 8 0.00001 2.22061 207. RY ( 5) H 8 0.00001 2.39414 208. RY ( 1) H 9 0.00063 0.47600 209. RY ( 2) H 9 0.00007 2.15588 210. RY ( 3) H 9 0.00006 2.12642 211. RY ( 4) H 9 0.00003 2.28775 212. RY ( 5) H 9 0.00001 2.12256 213. RY ( 1) H 10 0.00072 0.50720 214. RY ( 2) H 10 0.00009 2.22229 215. RY ( 3) H 10 0.00005 1.99374 216. RY ( 4) H 10 0.00003 2.31693 217. RY ( 5) H 10 0.00001 2.14481 218. RY ( 1) H 11 0.00127 0.63487 219. RY ( 2) H 11 0.00010 2.26500 220. RY ( 3) H 11 0.00007 2.35219 221. RY ( 4) H 11 0.00005 1.98444 222. RY ( 5) H 11 0.00001 2.02405 223. RY ( 1) H 12 0.00112 0.85525 224. RY ( 2) H 12 0.00013 2.05467 225. RY ( 3) H 12 0.00007 2.01448 226. RY ( 4) H 12 0.00004 2.25277 227. RY ( 5) H 12 0.00001 2.10256 228. RY ( 1) H 13 0.00113 0.85793 229. RY ( 2) H 13 0.00011 2.09107 230. RY ( 3) H 13 0.00009 2.15081 231. RY ( 4) H 13 0.00003 2.18367 232. RY ( 5) H 13 0.00002 2.04351 233. RY ( 1) H 14 0.00080 0.72244 234. RY ( 2) H 14 0.00012 2.62975 235. RY ( 3) H 14 0.00007 2.06643 236. RY ( 4) H 14 0.00004 2.01134 237. RY ( 5) H 14 0.00002 1.97707 238. RY ( 1) H 15 0.00068 0.53745 239. RY ( 2) H 15 0.00009 2.04082 240. RY ( 3) H 15 0.00008 2.24960 241. RY ( 4) H 15 0.00003 2.31048 242. RY ( 5) H 15 0.00002 2.34079 243. RY ( 1) H 16 0.00107 0.54403 244. RY ( 2) H 16 0.00010 2.00199 245. RY ( 3) H 16 0.00008 2.34620 246. RY ( 4) H 16 0.00003 2.39676 247. RY ( 5) H 16 0.00002 2.15601 248. RY ( 1) H 17 0.00104 0.53799 249. RY ( 2) H 17 0.00010 1.99698 250. RY ( 3) H 17 0.00008 2.33826 251. RY ( 4) H 17 0.00003 2.43431 252. RY ( 5) H 17 0.00002 2.12908 253. RY ( 1) H 18 0.00064 0.55126 254. RY ( 2) H 18 0.00009 2.02763 255. RY ( 3) H 18 0.00008 2.22854 256. RY ( 4) H 18 0.00003 2.29995 257. RY ( 5) H 18 0.00002 2.36138 258. RY ( 1) H 19 0.00129 0.84585 259. RY ( 2) H 19 0.00011 2.09652 260. RY ( 3) H 19 0.00009 2.05578 261. RY ( 4) H 19 0.00003 2.22592 262. RY ( 5) H 19 0.00001 2.08334 263. RY ( 1) H 20 0.00100 0.65654 264. RY ( 2) H 20 0.00015 2.60441 265. RY ( 3) H 20 0.00006 2.08366 266. RY ( 4) H 20 0.00004 2.00370 267. RY ( 5) H 20 0.00001 2.02209 ------------------------------- Total Lewis 53.23463 ( 98.5827%) Valence non-Lewis 0.69645 ( 1.2897%) Rydberg non-Lewis 0.06892 ( 0.1276%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 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) 7 initial TOPO matrices: NLS = 1; NBI = 6; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/7 0.05337176 5 7 0 42 0 1.051 1.000 2 26/42 0.04843337 28 42 -7 127 0 0.258 0.124 3 41/153 0.04792898 40 127 -15 0 0 0.040 0.016 QPNRT(41/153): D(0)=0.05357503; D(w)=0.04792898; dbmax=0.040; dbrms=0.016 Timing(sec): search=18.15; Gram matrix=1.50; minimize=0.03; other=0.26 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 1 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 4. C 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 5. C 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 1 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 14.11 2 12.01 C 1- C 5, ( C 1- H 19) 3 9.85 C 5- C 6, ( C 6- H 12) 4 7.05 C 4- C 5, ( C 4- H 14) 5 5.58 C 5- C 6, ( C 6- H 11) 6 5.52 C 4- C 5, ( C 4- H 13) 7 5.37 C 1- C 5, ( C 1- H 20) 8 3.86 C 6- C 7, ( C 6- H 12), ( C 7- H 10), C 5 9 2.62 ( C 1- C 2), C 1- C 5, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 10 2.44 ( C 1- C 5), C 4- C 5, ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 1 11 2.37 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 5 12 2.15 C 3- C 4, ( C 3- H 16), ( C 4- H 13), C 5 13 2.01 C 1- C 5, ( C 1- H 20), ( C 4- C 5), H 20 14 1.64 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 17 15 1.53 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 16 16 1.45 ( C 1- H 19), C 4- C 5, ( C 4- H 13), H 13 17 1.45 ( C 1- C 2), C 1- C 5, ( C 1- H 19), C 2- C 3, ( C 3- H 15), H 15 18 1.45 ( C 1- C 5), C 4- C 5, ( C 4- H 14), H 14 19 1.41 C 3- C 4, ( C 3- H 15), ( C 4- C 5), C 5- C 6, ( C 6- H 12), C 5 20 1.39 ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- H 11), ( C 6- H 12), C 4 21 1.39 ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 22 1.32 C 5- C 6, C 6- C 7, ( C 6- H 11), ( C 6- H 12), ( C 7- H 9), H 11 23 1.31 ( C 1- C 5), C 4- C 5, ( C 4- H 13), C 5- C 6, ( C 6- C 7), C 7 24 1.30 C 1- C 5, ( C 1- H 19), ( C 4- H 13), H 19 25 1.25 C 2- C 3, ( C 2- H 18), ( C 3- C 4), C 4- C 5, ( C 4- H 13), H 18 26 1.16 C 6- C 7, ( C 6- H 11), ( C 7- H 9), H 11 27 1.05 ( C 4- H 13), C 5- C 6, ( C 6- H 12), H 12 28 0.83 C 1- C 2, ( C 1- C 5), ( C 2- H 18), C 4- C 5, ( C 4- H 13), C 5 29 0.74 C 1- C 2, ( C 1- H 19), ( C 2- H 18), C 5 30 0.56 C 1- C 5, ( C 1- H 19), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 31 0.55 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 32 0.54 ( C 2- C 3), C 3- C 4, C 4- C 5, ( C 4- H 13), ( C 4- H 14), H 14 33 0.52 ( C 1- C 2), C 1- C 5, C 1- C 5, ( C 1- H 19), ( C 5- C 6), C 6 34 0.46 C 5- C 6, C 6- C 7, ( C 6- H 11), ( C 6- H 12), ( C 7- H 9), H 9 35 0.44 ( C 4- C 5), C 5- C 6, ( C 6- H 11), H 11 36 0.38 C 3- C 4, ( C 3- H 15), ( C 4- H 13), C 5 37 0.30 C 6- C 7, ( C 6- H 11), ( C 7- H 9), H 9 38 0.27 C 6- C 7, ( C 6- H 12), ( C 7- H 8), C 5 39 0.22 ( C 1- C 2), C 1- C 5, C 2- C 3, ( C 3- C 4) others 0.14 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0244 0.9921 0.0000 0.0000 1.2064 0.0000 0.0000 0.0000 0.0000 c --- 0.9369 0.0000 0.0000 1.0088 0.0000 0.0000 0.0000 0.0000 i --- 0.0551 0.0000 0.0000 0.1977 0.0000 0.0000 0.0000 0.0000 2. C t 0.9921 0.0000 1.0809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9369 --- 1.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0551 --- 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0809 0.0006 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0575 --- 0.9274 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0234 --- 0.0620 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9893 0.0139 1.2265 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9274 --- 1.0021 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0620 --- 0.2244 0.0000 0.0000 0.0000 0.0000 5. C t 1.2064 0.0000 0.0000 1.2265 0.1312 1.2096 0.0000 0.0000 0.0000 c 1.0088 0.0000 0.0000 1.0021 --- 1.0182 0.0000 0.0000 0.0000 i 0.1977 0.0000 0.0000 0.2244 --- 0.1913 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.2096 0.0191 1.0475 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0182 --- 0.9760 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1913 --- 0.0715 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0475 0.0131 0.9862 0.9675 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9760 --- 0.7646 0.7588 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0715 --- 0.2216 0.2087 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9862 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9675 0.0000 0.0076 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7588 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2087 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9614 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7526 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2088 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.8934 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6585 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2349 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.8037 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5816 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2221 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5754 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2224 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9096 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6613 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2483 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.7951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9446 0.9718 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 0.7493 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2052 0.2225 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9676 0.9468 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7462 0.7407 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2214 0.2061 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.7979 0.9096 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.5754 0.6613 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2224 0.2483 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.8934 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6585 0.5816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2349 0.2221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9614 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0199 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 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 0.0164 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 0.0125 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.7951 0.9254 c 0.5778 0.6768 i 0.2173 0.2486 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0130 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0209 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9190 3.2003 0.7187 7.8867 2. C 3.9894 3.4832 0.5062 7.9788 3. C 3.9847 3.4717 0.5129 7.9705 4. C 3.9233 3.1663 0.7571 7.8745 5. C 3.6425 3.0291 0.6134 7.5473 6. C 3.9541 3.2344 0.7198 7.9465 7. C 3.9625 3.2520 0.7106 7.9512 8. H 0.9862 0.7646 0.2216 1.9724 9. H 0.9675 0.7588 0.2087 1.9503 10. H 0.9614 0.7526 0.2088 1.9228 11. H 0.8934 0.6585 0.2349 1.8452 12. H 0.8037 0.5816 0.2221 1.6285 13. H 0.7979 0.5754 0.2224 1.6248 14. H 0.9096 0.6613 0.2483 1.8590 15. H 0.9676 0.7462 0.2214 1.9643 16. H 0.9468 0.7407 0.2061 1.9243 17. H 0.9446 0.7394 0.2052 1.9220 18. H 0.9718 0.7493 0.2225 1.9686 19. H 0.7951 0.5778 0.2173 1.6162 20. H 0.9254 0.6768 0.2486 1.8926 $NRTSTR STR ! Wgt=14.11%; rhoNL=0.76537; D(0)=0.05358 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=12.01%; rhoNL=1.29793; D(0)=0.06975 BOND S 1 2 D 1 5 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=9.85%; rhoNL=1.30312; D(0)=0.06989 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 D 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=7.05%; rhoNL=1.41668; D(0)=0.07287 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 13 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=5.58%; rhoNL=1.41897; D(0)=0.07293 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 D 5 6 S 6 7 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=5.52%; rhoNL=1.30140; D(0)=0.06984 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=5.37%; rhoNL=1.43765; D(0)=0.07340 BOND S 1 2 D 1 5 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=3.86%; rhoNL=2.86240; D(0)=0.10356 LONE 5 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 D 6 7 S 6 11 S 7 8 S 7 9 END END STR ! Wgt=2.62%; rhoNL=3.53434; D(0)=0.11507 BOND D 1 5 S 1 19 S 1 20 D 2 3 S 2 17 S 2 18 S 3 15 S 3 16 D 4 5 S 4 13 S 4 14 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.44%; rhoNL=3.13255; D(0)=0.10833 LONE 1 1 END BOND S 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 D 5 6 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.37%; rhoNL=2.86004; D(0)=0.10352 LONE 5 1 END BOND D 1 2 S 1 5 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.15%; rhoNL=2.86395; D(0)=0.10359 LONE 5 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.01%; rhoNL=2.66393; D(0)=0.09991 LONE 20 1 END BOND S 1 2 D 1 5 S 1 19 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.64%; rhoNL=2.63132; D(0)=0.09929 LONE 17 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.53%; rhoNL=2.63208; D(0)=0.09931 LONE 16 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.45%; rhoNL=2.48963; D(0)=0.09658 LONE 13 1 END BOND S 1 2 S 1 5 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.45%; rhoNL=3.23009; D(0)=0.11001 LONE 15 1 END BOND D 1 5 S 1 20 D 2 3 S 2 17 S 2 18 S 3 4 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.45%; rhoNL=2.65541; D(0)=0.09975 LONE 14 1 END BOND S 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 13 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.41%; rhoNL=3.09129; D(0)=0.10762 LONE 5 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 13 S 4 14 D 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.39%; rhoNL=2.90667; D(0)=0.10436 LONE 4 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 13 S 4 14 T 5 6 S 6 7 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.39%; rhoNL=3.14649; D(0)=0.10857 LONE 6 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 T 4 5 S 4 14 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.32%; rhoNL=3.18848; D(0)=0.10930 LONE 11 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 D 5 6 D 6 7 S 7 8 S 7 10 END END STR ! Wgt=1.31%; rhoNL=3.20119; D(0)=0.10951 LONE 7 1 END BOND S 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 14 D 5 6 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.30%; rhoNL=2.48640; D(0)=0.09652 LONE 19 1 END BOND S 1 2 D 1 5 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.25%; rhoNL=3.23693; D(0)=0.11012 LONE 18 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 D 2 3 S 2 17 S 3 15 S 3 16 D 4 5 S 4 14 S 5 6 S 6 7 S 6 11 S 6 12 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.16%; rhoNL=2.64172; D(0)=0.09949 LONE 11 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 13 S 4 14 S 5 6 D 6 7 S 6 12 S 7 8 S 7 10 END END STR ! Wgt=1.05%; rhoNL=2.49266; D(0)=0.09664 LONE 12 1 END BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 14 D 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END $END NBO analysis completed in 22.08 CPU seconds (22 wall seconds) Maximum scratch memory used by NBO was 54681415 words (417.19 MB) Maximum scratch memory used by G16NBO was 117232 words (0.89 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557329/Gau-15885.EUF" Read unf file /scratch/webmo-13362/557329/Gau-15885.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) 1-ethylcyclopentylium NAtoms= 20 NBasis= 267 NBsUse= 267 ICharg= 1 Multip= 1 NE= 54 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= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -274.452508549 dipole= 0.345657701811 -0.440190132691 -0.104016989888 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29-Ja n-2021\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) SCRF=( PCM,Solvent=Water) Geom=Connectivity\\C7H13(+1) 1-ethylcyclopentylium\ \1,1\C\C,1,1.538840891\C,2,1.538673638,1,102.8888141\C,3,1.539352124,2 ,103.27289,1,33.39208207,0\C,4,1.462867019,3,106.4062346,2,-26.1069427 9,0\C,5,1.457241691,4,126.072393,3,-174.4852061,0\C,6,1.525807773,5,11 8.4898225,4,18.94774231,0\H,7,1.089463876,6,109.2864085,5,-177.1292312 ,0\H,7,1.090246055,6,111.8371782,5,-57.69047376,0\H,7,1.091010818,6,11 0.9773686,5,63.83918148,0\H,6,1.095679877,5,108.8864739,4,149.9643732, 0\H,6,1.108698962,5,101.6660144,4,-102.2966759,0\H,4,1.10913559,3,110. 5011224,2,84.53232638,0\H,4,1.09184479,3,117.9943283,2,-155.3785143,0\ H,3,1.087917974,2,113.2867701,1,154.967744,0\H,3,1.091949695,2,110.653 9835,1,-83.53894381,0\H,2,1.092009232,1,109.4406475,5,88.48171923,0\H, 2,1.087926123,1,112.1847486,5,-151.4993528,0\H,1,1.110229444,2,109.366 4476,3,79.24736277,0\H,1,1.090902738,2,118.743275,3,-160.0685526,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-274.4525085\RMSD=8.158e-09\Dipole =-0.2575387,0.1495885,-0.4851425\Quadrupole=-0.6737343,-1.3456911,2.01 94254,1.4536086,-0.1191614,-1.4090707\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 14 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.1 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:32:00 2021.