Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557330/Gau-16068.inp" -scrdir="/scratch/webmo-13362/557330/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16069. 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. ---------------------------------------------------------------------- #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-cyclopentylethylium ------------------------------- 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 5 B11 4 A10 3 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 1.53364 B2 1.53002 B3 1.53556 B4 1.70272 B5 1.40259 B6 1.46888 B7 1.10071 B8 1.0905 B9 1.08793 B10 1.08694 B11 1.08471 B12 1.09659 B13 1.08568 B14 1.08971 B15 1.09201 B16 1.09305 B17 1.08977 B18 1.09034 B19 1.09054 A1 103.94107 A2 106.41401 A3 101.38022 A4 82.6879 A5 125.2209 A6 104.54441 A7 112.18441 A8 113.36685 A9 117.84344 A10 107.5784 A11 110.06401 A12 118.21188 A13 113.23617 A14 110.11204 A15 110.81211 A16 112.26729 A17 110.48869 A18 113.2748 D1 42.45073 D2 -30.30167 D3 128.31553 D4 94.95049 D5 106.84959 D6 -138.69691 D7 -10.99912 D8 -87.45515 D9 -117.17495 D10 93.31648 D11 -143.60509 D12 164.01527 D13 -74.41969 D14 82.15795 D15 -157.94895 D16 80.82157 D17 -158.34998 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 1.533642 3 6 0 1.484953 0.000000 1.902260 4 6 0 2.167934 0.994198 0.951963 5 6 0 1.184982 0.865161 -0.432388 6 6 0 1.141262 2.261890 -0.311968 7 6 0 2.022173 3.201101 -1.018716 8 1 0 1.378837 3.660441 -1.784669 9 1 0 2.354694 4.016872 -0.375951 10 1 0 2.857976 2.715994 -1.518413 11 1 0 0.373007 2.692730 0.324902 12 1 0 1.802961 0.484876 -1.238670 13 1 0 2.220528 1.985160 1.418597 14 1 0 3.166791 0.760762 0.596291 15 1 0 1.670289 0.275743 2.940082 16 1 0 1.915741 -0.987739 1.725423 17 1 0 -0.484251 0.899679 1.922006 18 1 0 -0.531667 -0.856970 1.946585 19 1 0 0.162918 -1.008292 -0.381645 20 1 0 -0.931118 0.369597 -0.430917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.413230 1.530021 0.000000 4 C 2.567995 2.454938 1.535565 0.000000 5 C 1.529590 2.453153 2.507802 1.702725 0.000000 6 C 2.552636 3.134471 3.183878 2.063642 1.402593 7 C 3.920971 4.566263 4.366664 2.962303 2.549762 8 H 4.299426 5.129445 5.196493 3.901369 3.111244 9 H 4.671315 5.032533 4.699144 3.306779 3.362245 10 H 4.224953 4.985949 4.578517 3.089254 2.721019 11 H 2.737789 2.975060 3.312896 2.549505 2.138411 12 H 2.240553 3.342377 3.194006 2.278483 1.084714 13 H 3.299094 2.980745 2.171603 1.096593 2.398520 14 H 3.311025 3.389093 2.261171 1.085685 2.235318 15 H 3.392637 2.200903 1.089706 2.171738 3.457816 16 H 2.760937 2.163902 1.092006 2.142409 2.936561 17 H 2.176701 1.093045 2.165081 2.825597 2.886295 18 H 2.192318 1.089766 2.191602 3.421102 3.401783 19 H 1.090343 2.170603 2.825005 3.131863 2.134717 20 H 1.090538 2.205238 3.379011 3.450595 2.173354 6 7 8 9 10 6 C 0.000000 7 C 1.468881 0.000000 8 H 2.044806 1.100709 0.000000 9 H 2.134589 1.090503 1.750379 0.000000 10 H 2.146817 1.087931 1.775029 1.802996 0.000000 11 H 1.086942 2.187121 2.529516 2.484276 3.094095 12 H 2.110545 2.733919 3.249955 3.677457 2.483787 13 H 2.058215 2.730998 3.711593 2.714085 3.092973 14 H 2.679755 3.142236 4.156187 3.493853 2.896596 15 H 3.847140 4.934939 5.819313 5.045843 5.219540 16 H 3.912911 5.008792 5.849324 5.445602 5.012775 17 H 3.080350 4.497394 4.983206 4.801781 5.128934 18 H 4.198458 5.637645 6.162733 6.122057 6.021790 19 H 3.414104 4.645609 5.024342 5.482352 4.735598 20 H 2.808859 4.133383 4.242428 4.909399 4.587534 11 12 13 14 15 11 H 0.000000 12 H 3.060089 0.000000 13 H 2.260566 3.079980 0.000000 14 H 3.407548 2.302873 1.752356 0.000000 15 H 3.789978 4.186085 2.353675 2.822786 0.000000 16 H 4.229342 3.311670 3.004191 2.428440 1.769755 17 H 2.549640 3.923426 2.957620 3.886763 2.463294 18 H 4.006078 4.170957 3.991372 4.256635 2.668087 19 H 3.773713 2.377769 4.054057 3.620658 3.867142 20 H 2.769288 2.853234 3.995450 4.242762 4.259080 16 17 18 19 20 16 H 0.000000 17 H 3.059567 0.000000 18 H 2.460857 1.757461 0.000000 19 H 2.740902 3.060390 2.434337 0.000000 20 H 3.820571 2.452942 2.704910 1.760092 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 -0.977209 -1.270036 0.278271 2 6 0 -1.846124 -0.327111 -0.563119 3 6 0 -1.566088 1.056665 0.026549 4 6 0 -0.051819 1.125421 0.271949 5 6 0 0.311426 -0.507355 0.590332 6 6 0 1.283878 -0.297653 -0.398419 7 6 0 2.683785 0.068398 -0.145676 8 1 0 3.252928 -0.848027 -0.364312 9 1 0 3.045311 0.821835 -0.846268 10 1 0 2.875622 0.353513 0.886555 11 1 0 0.995568 -0.452389 -1.434941 12 1 0 0.684433 -0.567736 1.607104 13 1 0 0.449675 1.573727 -0.594101 14 1 0 0.302208 1.656729 1.150065 15 1 0 -1.884776 1.872677 -0.621541 16 1 0 -2.070196 1.163597 0.989315 17 1 0 -1.545981 -0.356353 -1.613741 18 1 0 -2.902467 -0.591661 -0.521384 19 1 0 -1.468995 -1.500258 1.223783 20 1 0 -0.760424 -2.215629 -0.219857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0964021 1.8950535 1.6083943 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 317.6672387127 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 -0.977209 -1.270036 0.278271 2 C 2 1.9255 1.100 -1.846124 -0.327111 -0.563119 3 C 3 1.9255 1.100 -1.566088 1.056665 0.026549 4 C 4 1.9255 1.100 -0.051819 1.125421 0.271949 5 C 5 1.9255 1.100 0.311426 -0.507355 0.590332 6 C 6 1.9255 1.100 1.283878 -0.297653 -0.398419 7 C 7 1.9255 1.100 2.683785 0.068398 -0.145676 8 H 8 1.4430 1.100 3.252928 -0.848027 -0.364312 9 H 9 1.4430 1.100 3.045311 0.821835 -0.846268 10 H 10 1.4430 1.100 2.875622 0.353513 0.886555 11 H 11 1.4430 1.100 0.995568 -0.452389 -1.434941 12 H 12 1.4430 1.100 0.684433 -0.567736 1.607104 13 H 13 1.4430 1.100 0.449675 1.573727 -0.594101 14 H 14 1.4430 1.100 0.302208 1.656729 1.150065 15 H 15 1.4430 1.100 -1.884776 1.872677 -0.621541 16 H 16 1.4430 1.100 -2.070196 1.163597 0.989315 17 H 17 1.4430 1.100 -1.545981 -0.356353 -1.613741 18 H 18 1.4430 1.100 -2.902467 -0.591661 -0.521384 19 H 19 1.4430 1.100 -1.468995 -1.500258 1.223783 20 H 20 1.4430 1.100 -0.760424 -2.215629 -0.219857 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1380 1187. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1393 283. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434868124 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 -- -10.29827 -10.24559 -10.24293 -10.20902 -10.19696 Alpha occ. eigenvalues -- -10.19547 -10.18648 -0.91649 -0.82967 -0.75857 Alpha occ. eigenvalues -- -0.75243 -0.65663 -0.62074 -0.60010 -0.53007 Alpha occ. eigenvalues -- -0.51140 -0.48912 -0.47526 -0.46729 -0.44458 Alpha occ. eigenvalues -- -0.42387 -0.39861 -0.39066 -0.37492 -0.36941 Alpha occ. eigenvalues -- -0.36610 -0.35289 Alpha virt. eigenvalues -- -0.10769 -0.00120 0.00738 0.01222 0.01997 Alpha virt. eigenvalues -- 0.03691 0.04247 0.04584 0.04766 0.05338 Alpha virt. eigenvalues -- 0.06147 0.07327 0.07902 0.08239 0.08674 Alpha virt. eigenvalues -- 0.08961 0.10195 0.10633 0.10899 0.11926 Alpha virt. eigenvalues -- 0.12929 0.13345 0.14031 0.14485 0.15042 Alpha virt. eigenvalues -- 0.15706 0.16228 0.17713 0.18264 0.18338 Alpha virt. eigenvalues -- 0.18882 0.19981 0.20233 0.21109 0.21402 Alpha virt. eigenvalues -- 0.21767 0.22760 0.23906 0.24575 0.24907 Alpha virt. eigenvalues -- 0.25701 0.26398 0.28390 0.28940 0.29992 Alpha virt. eigenvalues -- 0.30037 0.31253 0.32470 0.33420 0.36895 Alpha virt. eigenvalues -- 0.38370 0.38850 0.41299 0.42631 0.43712 Alpha virt. eigenvalues -- 0.44464 0.46801 0.47964 0.48306 0.50370 Alpha virt. eigenvalues -- 0.50811 0.53530 0.54372 0.54936 0.56072 Alpha virt. eigenvalues -- 0.56499 0.56793 0.58002 0.59180 0.60735 Alpha virt. eigenvalues -- 0.61324 0.62170 0.62994 0.63614 0.64995 Alpha virt. eigenvalues -- 0.66416 0.66517 0.67776 0.68923 0.69390 Alpha virt. eigenvalues -- 0.71314 0.71987 0.72796 0.74003 0.75569 Alpha virt. eigenvalues -- 0.77427 0.81581 0.82578 0.84470 0.86217 Alpha virt. eigenvalues -- 0.88615 0.91113 0.93218 0.95105 0.99821 Alpha virt. eigenvalues -- 1.00994 1.02330 1.04833 1.05532 1.06731 Alpha virt. eigenvalues -- 1.08364 1.09488 1.12374 1.14496 1.16827 Alpha virt. eigenvalues -- 1.18335 1.22161 1.23902 1.25159 1.25726 Alpha virt. eigenvalues -- 1.27239 1.28853 1.29564 1.30304 1.32485 Alpha virt. eigenvalues -- 1.35480 1.37390 1.37907 1.40714 1.42129 Alpha virt. eigenvalues -- 1.43545 1.46005 1.48236 1.50423 1.54199 Alpha virt. eigenvalues -- 1.55869 1.66737 1.69042 1.73296 1.77597 Alpha virt. eigenvalues -- 1.80041 1.80534 1.83655 1.85744 1.86332 Alpha virt. eigenvalues -- 1.88986 1.91513 1.92175 2.01774 2.03878 Alpha virt. eigenvalues -- 2.08459 2.12919 2.13674 2.15424 2.17187 Alpha virt. eigenvalues -- 2.20209 2.20960 2.22892 2.23694 2.25749 Alpha virt. eigenvalues -- 2.26971 2.31055 2.31959 2.32301 2.34232 Alpha virt. eigenvalues -- 2.35201 2.40032 2.41480 2.44889 2.47306 Alpha virt. eigenvalues -- 2.49301 2.53594 2.55960 2.58531 2.61525 Alpha virt. eigenvalues -- 2.64890 2.68200 2.70828 2.71681 2.75293 Alpha virt. eigenvalues -- 2.77116 2.78248 2.80916 2.81737 2.83826 Alpha virt. eigenvalues -- 2.87859 2.88313 2.91202 2.95131 2.96334 Alpha virt. eigenvalues -- 3.08076 3.12071 3.13480 3.15080 3.19360 Alpha virt. eigenvalues -- 3.21773 3.23632 3.26575 3.31362 3.32457 Alpha virt. eigenvalues -- 3.33716 3.37260 3.39215 3.39894 3.42661 Alpha virt. eigenvalues -- 3.45246 3.49215 3.49681 3.51324 3.51894 Alpha virt. eigenvalues -- 3.54749 3.56343 3.57691 3.59731 3.61421 Alpha virt. eigenvalues -- 3.61917 3.63052 3.64402 3.66428 3.67713 Alpha virt. eigenvalues -- 3.70176 3.73271 3.74542 3.78563 3.81069 Alpha virt. eigenvalues -- 3.86711 3.90831 3.93692 3.98434 4.02467 Alpha virt. eigenvalues -- 4.10160 4.16520 4.18737 4.23354 4.26804 Alpha virt. eigenvalues -- 4.29717 4.33527 4.36326 4.44436 4.49073 Alpha virt. eigenvalues -- 4.49974 4.57125 4.85321 23.78106 23.84651 Alpha virt. eigenvalues -- 23.88023 23.99597 24.02347 24.04634 24.09999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.29827 -10.24559 -10.24293 -10.20902 -10.19696 1 1 C 1S -0.00004 0.00001 0.00138 -0.00003 -0.00144 2 2S 0.00003 0.00002 0.00107 -0.00002 -0.00114 3 2PX 0.00010 0.00006 0.00025 0.00003 -0.00003 4 2PY 0.00010 0.00005 0.00017 0.00004 0.00006 5 2PZ -0.00015 0.00002 0.00008 -0.00008 0.00003 6 3S -0.00058 0.00012 0.00029 -0.00006 -0.00077 7 3PX -0.00085 -0.00039 0.00011 -0.00000 -0.00002 8 3PY -0.00060 -0.00039 -0.00019 -0.00011 -0.00069 9 3PZ 0.00068 -0.00021 0.00005 0.00037 -0.00031 10 4S 0.00140 -0.00435 0.01475 0.00274 0.00134 11 4PX -0.00081 -0.00057 0.00354 0.00073 0.00090 12 4PY 0.00072 -0.00172 0.00342 0.00015 0.00164 13 4PZ 0.00051 -0.00092 -0.00272 0.00007 0.00103 14 5S 0.00352 -0.03018 0.01347 0.00111 -0.00521 15 5PX 0.00191 -0.00187 -0.00016 0.00049 0.00166 16 5PY -0.00001 -0.00645 0.00228 0.00025 -0.00068 17 5PZ 0.00150 0.00270 -0.00013 -0.00056 0.00172 18 6D 0 0.00004 0.00008 0.00005 0.00003 0.00006 19 6D+1 0.00003 -0.00003 0.00011 0.00002 -0.00004 20 6D-1 -0.00004 0.00002 0.00003 -0.00000 -0.00007 21 6D+2 -0.00007 0.00005 0.00003 -0.00005 0.00013 22 6D-2 -0.00016 -0.00005 0.00005 -0.00001 -0.00008 23 7D 0 0.00086 -0.00052 -0.00026 -0.00012 -0.00068 24 7D+1 -0.00015 0.00062 -0.00093 0.00047 0.00035 25 7D-1 0.00038 0.00033 0.00036 0.00054 0.00118 26 7D+2 0.00003 -0.00011 -0.00094 0.00005 -0.00117 27 7D-2 0.00017 -0.00065 -0.00103 -0.00015 -0.00009 28 2 C 1S 0.00001 -0.00004 -0.00004 0.00001 0.00632 29 2S -0.00002 0.00000 0.00000 0.00000 0.00511 30 2PX 0.00002 0.00007 0.00014 -0.00000 0.00011 31 2PY -0.00005 0.00007 -0.00003 -0.00000 0.00036 32 2PZ -0.00004 0.00002 0.00002 0.00003 0.00019 33 3S 0.00030 -0.00055 -0.00059 0.00021 0.00116 34 3PX 0.00013 -0.00082 -0.00123 0.00017 -0.00034 35 3PY 0.00018 -0.00043 0.00002 0.00003 -0.00035 36 3PZ 0.00029 -0.00019 -0.00012 -0.00013 -0.00028 37 4S 0.00163 -0.00043 -0.00043 -0.00152 0.00686 38 4PX 0.00053 0.00072 -0.00070 0.00030 -0.00121 39 4PY 0.00199 -0.00181 0.00137 0.00053 0.00074 40 4PZ -0.00100 0.00066 0.00114 -0.00056 -0.00017 41 5S 0.00567 0.00919 -0.00633 0.00495 0.03155 42 5PX 0.00153 0.00251 -0.00028 0.00153 0.00401 43 5PY -0.00069 -0.00183 0.00060 0.00033 0.00316 44 5PZ 0.00039 0.00082 -0.00194 0.00062 0.00415 45 6D 0 0.00002 0.00005 0.00008 -0.00001 0.00000 46 6D+1 0.00006 -0.00008 -0.00009 0.00001 0.00011 47 6D-1 -0.00002 -0.00004 -0.00001 -0.00000 0.00004 48 6D+2 0.00002 -0.00014 -0.00013 -0.00000 -0.00003 49 6D-2 -0.00005 -0.00004 -0.00010 -0.00003 0.00004 50 7D 0 0.00008 -0.00126 -0.00210 0.00026 -0.00025 51 7D+1 -0.00015 0.00030 0.00032 -0.00005 -0.00098 52 7D-1 0.00003 0.00002 -0.00004 0.00006 -0.00075 53 7D+2 -0.00023 0.00184 0.00131 -0.00010 0.00157 54 7D-2 0.00029 0.00056 0.00105 0.00005 -0.00001 55 3 C 1S 0.00000 0.00126 -0.00007 -0.00002 0.56295 56 2S -0.00001 0.00100 -0.00002 -0.00001 0.46304 57 2PX 0.00006 0.00043 0.00008 -0.00001 0.00047 58 2PY 0.00001 -0.00002 -0.00004 -0.00001 -0.00014 59 2PZ 0.00002 0.00004 0.00004 -0.00000 -0.00004 60 3S 0.00038 0.00017 -0.00035 -0.00014 0.02157 61 3PX -0.00033 -0.00077 -0.00068 0.00006 -0.00064 62 3PY -0.00016 0.00036 0.00046 0.00007 0.00061 63 3PZ -0.00014 -0.00006 -0.00039 -0.00001 0.00044 64 4S -0.00525 0.01023 -0.00298 0.00185 -0.01687 65 4PX -0.00156 0.00174 -0.00027 0.00091 -0.00476 66 4PY 0.00152 -0.00137 0.00005 -0.00001 0.00641 67 4PZ 0.00184 -0.00173 -0.00137 0.00050 -0.00095 68 5S -0.01276 0.00984 -0.00913 -0.00208 -0.04770 69 5PX -0.00324 0.00132 -0.00264 -0.00039 -0.00539 70 5PY 0.00001 -0.00157 0.00042 0.00039 0.00555 71 5PZ -0.00031 -0.00003 0.00096 -0.00014 -0.00004 72 6D 0 -0.00003 -0.00001 0.00009 0.00001 -0.00005 73 6D+1 -0.00005 0.00003 -0.00001 -0.00003 -0.00006 74 6D-1 0.00003 0.00002 0.00005 0.00000 -0.00007 75 6D+2 -0.00002 0.00005 0.00003 -0.00003 -0.00006 76 6D-2 -0.00005 0.00001 0.00014 -0.00002 -0.00029 77 7D 0 0.00027 0.00055 -0.00069 -0.00007 0.00174 78 7D+1 -0.00001 0.00037 0.00066 0.00016 -0.00052 79 7D-1 -0.00033 -0.00084 -0.00116 0.00001 -0.00173 80 7D+2 0.00010 -0.00169 -0.00073 0.00024 -0.00069 81 7D-2 0.00008 -0.00019 -0.00048 0.00018 -0.00017 82 4 C 1S 0.00011 0.56291 -0.01140 -0.00001 -0.00128 83 2S 0.00009 0.46298 -0.00951 -0.00003 -0.00110 84 2PX -0.00010 0.00027 -0.00001 0.00005 -0.00041 85 2PY 0.00016 -0.00088 0.00007 -0.00004 -0.00002 86 2PZ 0.00011 -0.00016 0.00011 -0.00004 -0.00009 87 3S -0.00089 0.02192 -0.00017 0.00041 0.00016 88 3PX 0.00034 0.00080 0.00035 -0.00003 0.00031 89 3PY -0.00071 0.00147 -0.00121 0.00008 0.00037 90 3PZ -0.00035 0.00020 -0.00027 0.00015 0.00025 91 4S 0.00788 -0.02097 0.01319 -0.00298 0.01112 92 4PX 0.00136 0.00192 -0.00106 0.00068 -0.00018 93 4PY -0.00226 0.00927 -0.00385 0.00148 -0.00240 94 4PZ -0.00289 0.00301 0.00104 0.00023 0.00004 95 5S 0.00744 -0.03171 0.02233 0.00177 0.03301 96 5PX -0.00509 -0.00107 -0.00072 0.00071 -0.00695 97 5PY 0.00077 0.00572 -0.00366 -0.00022 -0.00410 98 5PZ -0.00092 -0.00040 -0.00145 0.00075 -0.00158 99 6D 0 0.00004 0.00002 -0.00003 -0.00002 -0.00008 100 6D+1 0.00002 -0.00007 -0.00002 0.00001 0.00010 101 6D-1 -0.00003 0.00008 -0.00010 0.00001 -0.00001 102 6D+2 -0.00013 -0.00007 -0.00014 -0.00004 0.00015 103 6D-2 -0.00002 0.00021 -0.00010 -0.00005 0.00012 104 7D 0 -0.00089 0.00295 -0.00020 0.00039 0.00144 105 7D+1 -0.00046 0.00073 0.00009 0.00001 -0.00061 106 7D-1 0.00052 0.00089 0.00074 -0.00034 0.00052 107 7D+2 0.00076 0.00059 0.00019 -0.00007 -0.00159 108 7D-2 -0.00095 0.00154 0.00025 0.00050 -0.00017 109 5 C 1S 0.00268 0.01141 0.56284 0.00012 0.00004 110 2S 0.00226 0.00925 0.46291 0.00016 0.00006 111 2PX 0.00046 0.00013 -0.00006 0.00012 0.00001 112 2PY 0.00015 0.00009 0.00048 0.00006 0.00006 113 2PZ -0.00052 -0.00002 -0.00028 -0.00005 0.00000 114 3S 0.00105 0.00093 0.02369 -0.00074 0.00007 115 3PX -0.00114 -0.00068 0.00121 -0.00082 0.00031 116 3PY -0.00032 0.00086 0.00026 -0.00034 -0.00030 117 3PZ 0.00165 -0.00006 -0.00022 0.00060 0.00001 118 4S 0.00265 0.00869 -0.02886 0.00059 -0.00592 119 4PX 0.00117 -0.00172 0.00712 0.00078 -0.00169 120 4PY -0.00152 0.00188 -0.00486 0.00127 -0.00191 121 4PZ 0.00236 0.00275 0.01460 -0.00174 -0.00202 122 5S -0.00175 0.04689 -0.02640 -0.00997 -0.00286 123 5PX 0.00282 -0.00380 0.00326 -0.00200 0.00012 124 5PY 0.00395 0.00663 -0.00150 -0.00134 0.00027 125 5PZ -0.00110 -0.00530 0.00359 0.00094 -0.00131 126 6D 0 0.00004 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0.00005 0.00002 0.00001 261 262 263 264 265 261 4PZ 0.00119 262 20 H 1S 0.00001 0.08286 263 2S 0.00005 0.08350 0.16955 264 3S -0.00018 0.01103 0.03445 0.01819 265 4PX 0.00001 0.00000 0.00000 0.00000 0.00029 266 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 267 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00000 266 267 266 4PY 0.00139 267 4PZ 0.00000 0.00050 Gross orbital populations: 1 1 1 C 1S 1.10321 2 2S 0.88529 3 2PX 0.20339 4 2PY 0.22183 5 2PZ 0.22684 6 3S 0.75218 7 3PX 0.48411 8 3PY 0.50266 9 3PZ 0.50467 10 4S 0.40276 11 4PX 0.22630 12 4PY 0.25574 13 4PZ 0.27825 14 5S 0.20050 15 5PX 0.01524 16 5PY 0.02141 17 5PZ -0.00252 18 6D 0 0.00253 19 6D+1 0.00272 20 6D-1 0.00278 21 6D+2 0.00252 22 6D-2 0.00343 23 7D 0 0.01666 24 7D+1 0.01438 25 7D-1 0.00832 26 7D+2 0.02287 27 7D-2 0.01576 28 2 C 1S 1.10320 29 2S 0.88541 30 2PX 0.22550 31 2PY 0.20442 32 2PZ 0.22161 33 3S 0.74838 34 3PX 0.50008 35 3PY 0.48809 36 3PZ 0.49814 37 4S 0.42885 38 4PX 0.27773 39 4PY 0.22199 40 4PZ 0.28968 41 5S 0.00327 42 5PX 0.01453 43 5PY -0.03106 44 5PZ -0.02546 45 6D 0 0.00401 46 6D+1 0.00165 47 6D-1 0.00254 48 6D+2 0.00358 49 6D-2 0.00241 50 7D 0 0.01693 51 7D+1 0.00903 52 7D-1 0.01792 53 7D+2 0.01936 54 7D-2 0.01700 55 3 C 1S 1.10323 56 2S 0.88532 57 2PX 0.19758 58 2PY 0.22273 59 2PZ 0.22940 60 3S 0.75356 61 3PX 0.47097 62 3PY 0.51025 63 3PZ 0.50583 64 4S 0.40881 65 4PX 0.22732 66 4PY 0.24298 67 4PZ 0.28008 68 5S 0.19620 69 5PX -0.03097 70 5PY 0.00097 71 5PZ 0.00466 72 6D 0 0.00253 73 6D+1 0.00252 74 6D-1 0.00307 75 6D+2 0.00449 76 6D-2 0.00158 77 7D 0 0.01409 78 7D+1 0.01557 79 7D-1 0.01242 80 7D+2 0.01902 81 7D-2 0.02002 82 4 C 1S 1.10346 83 2S 0.88501 84 2PX 0.21428 85 2PY 0.17811 86 2PZ 0.23529 87 3S 0.77207 88 3PX 0.50300 89 3PY 0.42753 90 3PZ 0.51448 91 4S 0.44507 92 4PX 0.23875 93 4PY 0.24407 94 4PZ 0.28433 95 5S 0.10107 96 5PX -0.06439 97 5PY 0.00494 98 5PZ 0.02062 99 6D 0 0.00212 100 6D+1 0.00305 101 6D-1 0.00217 102 6D+2 0.00261 103 6D-2 0.00207 104 7D 0 0.00870 105 7D+1 0.02642 106 7D-1 0.00804 107 7D+2 0.01547 108 7D-2 0.02487 109 5 C 1S 1.10336 110 2S 0.88493 111 2PX 0.23045 112 2PY 0.17227 113 2PZ 0.23835 114 3S 0.77072 115 3PX 0.52988 116 3PY 0.43600 117 3PZ 0.51891 118 4S 0.40018 119 4PX 0.20945 120 4PY 0.24067 121 4PZ 0.23460 122 5S -0.32978 123 5PX 0.01000 124 5PY -0.02253 125 5PZ -0.00893 126 6D 0 0.00362 127 6D+1 0.00559 128 6D-1 0.00152 129 6D+2 0.00343 130 6D-2 0.00202 131 7D 0 0.02081 132 7D+1 0.02232 133 7D-1 0.01961 134 7D+2 0.03454 135 7D-2 0.01761 136 6 C 1S 1.10378 137 2S 0.88474 138 2PX 0.23169 139 2PY 0.11702 140 2PZ 0.25693 141 3S 0.82589 142 3PX 0.51993 143 3PY 0.29616 144 3PZ 0.54779 145 4S 0.43495 146 4PX 0.15290 147 4PY 0.20182 148 4PZ 0.22453 149 5S -0.05843 150 5PX -0.04376 151 5PY 0.02006 152 5PZ -0.01988 153 6D 0 0.00436 154 6D+1 0.00505 155 6D-1 0.00122 156 6D+2 0.00239 157 6D-2 0.00282 158 7D 0 0.02755 159 7D+1 0.02634 160 7D-1 0.00981 161 7D+2 0.01618 162 7D-2 0.03819 163 7 C 1S 1.10309 164 2S 0.88537 165 2PX 0.20962 166 2PY 0.22433 167 2PZ 0.23462 168 3S 0.74946 169 3PX 0.48442 170 3PY 0.50676 171 3PZ 0.51304 172 4S 0.45017 173 4PX 0.20874 174 4PY 0.32449 175 4PZ 0.31861 176 5S 0.25533 177 5PX -0.00903 178 5PY 0.01857 179 5PZ 0.01645 180 6D 0 0.00329 181 6D+1 0.00153 182 6D-1 0.00230 183 6D+2 0.00296 184 6D-2 0.00210 185 7D 0 0.00609 186 7D+1 0.00977 187 7D-1 0.00392 188 7D+2 0.00750 189 7D-2 0.00664 190 8 H 1S 0.26554 191 2S 0.46851 192 3S 0.03050 193 4PX 0.00794 194 4PY 0.01205 195 4PZ 0.00541 196 9 H 1S 0.27333 197 2S 0.47954 198 3S 0.02689 199 4PX 0.00580 200 4PY 0.01043 201 4PZ 0.00924 202 10 H 1S 0.27625 203 2S 0.48739 204 3S 0.04006 205 4PX 0.00476 206 4PY 0.00576 207 4PZ 0.01536 208 11 H 1S 0.27601 209 2S 0.48511 210 3S 0.01602 211 4PX 0.00472 212 4PY 0.00322 213 4PZ 0.01852 214 12 H 1S 0.27807 215 2S 0.50569 216 3S 0.04272 217 4PX 0.00601 218 4PY 0.00432 219 4PZ 0.01705 220 13 H 1S 0.27202 221 2S 0.48943 222 3S 0.00864 223 4PX 0.00750 224 4PY 0.00824 225 4PZ 0.01215 226 14 H 1S 0.27607 227 2S 0.49030 228 3S 0.02131 229 4PX 0.00590 230 4PY 0.00820 231 4PZ 0.01307 232 15 H 1S 0.27944 233 2S 0.50473 234 3S 0.05088 235 4PX 0.00547 236 4PY 0.01170 237 4PZ 0.00853 238 16 H 1S 0.27965 239 2S 0.49870 240 3S 0.04840 241 4PX 0.00688 242 4PY 0.00491 243 4PZ 0.01311 244 17 H 1S 0.28089 245 2S 0.49928 246 3S 0.05814 247 4PX 0.00529 248 4PY 0.00429 249 4PZ 0.01519 250 18 H 1S 0.27988 251 2S 0.50437 252 3S 0.05988 253 4PX 0.01575 254 4PY 0.00499 255 4PZ 0.00474 256 19 H 1S 0.28008 257 2S 0.49954 258 3S 0.05381 259 4PX 0.00666 260 4PY 0.00557 261 4PZ 0.01293 262 20 H 1S 0.27857 263 2S 0.49992 264 3S 0.04731 265 4PX 0.00463 266 4PY 0.01419 267 4PZ 0.00682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436539 0.178331 -0.002350 0.047739 -0.081617 0.127847 2 C 0.178331 5.267546 0.014863 0.070485 -0.124374 -0.032351 3 C -0.002350 0.014863 5.604957 -0.042136 0.051363 -0.003293 4 C 0.047739 0.070485 -0.042136 5.367675 -0.111037 0.198143 5 C -0.081617 -0.124374 0.051363 -0.111037 5.665406 -0.003155 6 C 0.127847 -0.032351 -0.003293 0.198143 -0.003155 5.063984 7 C -0.051421 0.006935 -0.008023 -0.077712 0.076160 0.159625 8 H -0.005443 0.002441 -0.001692 0.010606 -0.030449 -0.009676 9 H 0.001242 -0.000104 0.001712 -0.023007 -0.008737 0.003326 10 H 0.005982 0.000099 -0.000179 -0.001764 0.025997 -0.069411 11 H -0.007132 0.005416 0.001138 -0.008623 -0.028057 0.398139 12 H -0.015258 0.014873 0.001571 -0.025669 0.417865 -0.023381 13 H 0.006522 0.008950 -0.078879 0.439114 -0.062759 0.055145 14 H 0.020082 0.002138 -0.012809 0.438645 -0.052809 -0.022248 15 H 0.010161 -0.038924 0.432504 -0.049613 0.023605 -0.011533 16 H -0.011350 -0.043870 0.430791 -0.043294 0.014487 0.000201 17 H -0.083441 0.470670 -0.076739 0.012493 0.033878 -0.007262 18 H -0.036906 0.415031 -0.024507 0.003734 0.009926 0.003303 19 H 0.411052 -0.040607 0.003395 0.002000 -0.026920 0.005510 20 H 0.423229 -0.028738 0.012568 -0.004581 -0.039155 -0.002900 7 8 9 10 11 12 1 C -0.051421 -0.005443 0.001242 0.005982 -0.007132 -0.015258 2 C 0.006935 0.002441 -0.000104 0.000099 0.005416 0.014873 3 C -0.008023 -0.001692 0.001712 -0.000179 0.001138 0.001571 4 C -0.077712 0.010606 -0.023007 -0.001764 -0.008623 -0.025669 5 C 0.076160 -0.030449 -0.008737 0.025997 -0.028057 0.417865 6 C 0.159625 -0.009676 0.003326 -0.069411 0.398139 -0.023381 7 C 5.270860 0.391377 0.399397 0.411294 -0.014264 -0.014316 8 H 0.391377 0.468644 -0.018744 -0.016861 -0.000790 0.000268 9 H 0.399397 -0.018744 0.477937 -0.023988 -0.004547 0.000138 10 H 0.411294 -0.016861 -0.023988 0.491124 0.004234 0.003160 11 H -0.014264 -0.000790 -0.004547 0.004234 0.457824 0.003719 12 H -0.014316 0.000268 0.000138 0.003160 0.003719 0.501324 13 H -0.017090 0.000294 0.000019 -0.001067 -0.004867 0.002353 14 H 0.000390 -0.000191 0.000660 0.001035 0.000681 -0.006496 15 H 0.000335 0.000003 -0.000017 -0.000002 0.000087 -0.000081 16 H 0.001479 0.000006 -0.000011 -0.000033 -0.000146 -0.000154 17 H 0.004910 0.000008 -0.000016 -0.000017 -0.000191 -0.000414 18 H 0.000378 -0.000002 -0.000001 0.000001 -0.000145 -0.000123 19 H 0.002682 0.000016 0.000008 -0.000041 -0.000067 -0.008293 20 H -0.002842 0.000118 -0.000042 0.000015 0.001197 0.002773 13 14 15 16 17 18 1 C 0.006522 0.020082 0.010161 -0.011350 -0.083441 -0.036906 2 C 0.008950 0.002138 -0.038924 -0.043870 0.470670 0.415031 3 C -0.078879 -0.012809 0.432504 0.430791 -0.076739 -0.024507 4 C 0.439114 0.438645 -0.049613 -0.043294 0.012493 0.003734 5 C -0.062759 -0.052809 0.023605 0.014487 0.033878 0.009926 6 C 0.055145 -0.022248 -0.011533 0.000201 -0.007262 0.003303 7 C -0.017090 0.000390 0.000335 0.001479 0.004910 0.000378 8 H 0.000294 -0.000191 0.000003 0.000006 0.000008 -0.000002 9 H 0.000019 0.000660 -0.000017 -0.000011 -0.000016 -0.000001 10 H -0.001067 0.001035 -0.000002 -0.000033 -0.000017 0.000001 11 H -0.004867 0.000681 0.000087 -0.000146 -0.000191 -0.000145 12 H 0.002353 -0.006496 -0.000081 -0.000154 -0.000414 -0.000123 13 H 0.483750 -0.030096 -0.008135 0.005517 -0.000306 -0.000050 14 H -0.030096 0.483075 0.002035 -0.009048 -0.000178 -0.000094 15 H -0.008135 0.002035 0.542421 -0.034634 -0.007244 0.000167 16 H 0.005517 -0.009048 -0.034634 0.543384 0.005848 -0.007216 17 H -0.000306 -0.000178 -0.007244 0.005848 0.546112 -0.032078 18 H -0.000050 -0.000094 0.000167 -0.007216 -0.032078 0.545559 19 H -0.000325 0.000199 -0.000185 -0.000221 0.005719 -0.007967 20 H -0.000116 -0.000114 -0.000204 -0.000093 -0.008669 0.000604 19 20 1 C 0.411052 0.423229 2 C -0.040607 -0.028738 3 C 0.003395 0.012568 4 C 0.002000 -0.004581 5 C -0.026920 -0.039155 6 C 0.005510 -0.002900 7 C 0.002682 -0.002842 8 H 0.000016 0.000118 9 H 0.000008 -0.000042 10 H -0.000041 0.000015 11 H -0.000067 0.001197 12 H -0.008293 0.002773 13 H -0.000325 -0.000116 14 H 0.000199 -0.000114 15 H -0.000185 -0.000204 16 H -0.000221 -0.000093 17 H 0.005719 -0.008669 18 H -0.007967 0.000604 19 H 0.544996 -0.032355 20 H -0.032355 0.530741 Mulliken charges: 1 1 C -0.373809 2 C -0.148809 3 C -0.304254 4 C -0.203197 5 C 0.250381 6 C 0.169988 7 C -0.540154 8 H 0.210066 9 H 0.194775 10 H 0.170422 11 H 0.196397 12 H 0.146144 13 H 0.202024 14 H 0.185143 15 H 0.139254 16 H 0.148356 17 H 0.136918 18 H 0.130385 19 H 0.141405 20 H 0.148564 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083840 2 C 0.118494 3 C -0.016644 4 C 0.183971 5 C 0.396525 6 C 0.366385 7 C 0.035109 Electronic spatial extent (au): = 835.1675 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3854 Y= 0.3686 Z= -0.3235 Tot= 3.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3099 YY= -38.2156 ZZ= -38.1454 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5804 YY= -3.3253 ZZ= -3.2551 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1360 YYY= 2.1525 ZZZ= 1.3471 XYY= 1.7525 XXY= -1.4914 XXZ= -3.0168 XZZ= 4.2237 YZZ= 0.7477 YYZ= -0.8535 XYZ= 1.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -617.8889 YYYY= -248.4665 ZZZZ= -117.1214 XXXY= -4.9325 XXXZ= -12.5389 YYYX= -1.5196 YYYZ= 0.6828 ZZZX= -1.8151 ZZZY= 0.7192 XXYY= -152.8576 XXZZ= -132.9289 YYZZ= -59.3926 XXYZ= -0.4491 YYXZ= -2.2908 ZZXY= 1.1045 N-N= 3.176672387127D+02 E-N=-1.259338538546D+03 KE= 2.730298013089D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.298269 15.956916 2 O -10.245586 15.957113 3 O -10.242929 15.953926 4 O -10.209025 15.952815 5 O -10.196963 15.955608 6 O -10.195466 15.955080 7 O -10.186478 15.955900 8 O -0.916488 1.360330 9 O -0.829674 1.408901 10 O -0.758568 1.433936 11 O -0.752425 1.432726 12 O -0.656629 1.391367 13 O -0.620739 1.282757 14 O -0.600098 1.261720 15 O -0.530075 1.061354 16 O -0.511401 1.038925 17 O -0.489124 1.111651 18 O -0.475261 1.025190 19 O -0.467294 1.178069 20 O -0.444581 1.079848 21 O -0.423866 1.117287 22 O -0.398615 1.337339 23 O -0.390661 1.179739 24 O -0.374919 1.297514 25 O -0.369412 1.327907 26 O -0.366101 1.342438 27 O -0.352886 1.158546 28 V -0.107690 1.530052 29 V -0.001196 0.394698 30 V 0.007385 0.415443 31 V 0.012218 0.449094 32 V 0.019966 0.386445 33 V 0.036906 0.418222 34 V 0.042468 0.329578 35 V 0.045841 0.395102 36 V 0.047658 0.328924 37 V 0.053382 0.405696 38 V 0.061471 0.548642 39 V 0.073265 0.560484 40 V 0.079018 0.488640 41 V 0.082393 0.368557 42 V 0.086740 0.330792 43 V 0.089608 0.383309 44 V 0.101955 0.350354 45 V 0.106334 0.373468 46 V 0.108993 0.458489 47 V 0.119258 0.572098 48 V 0.129290 0.479045 49 V 0.133446 0.636275 50 V 0.140309 0.483981 51 V 0.144848 0.503785 52 V 0.150424 0.636920 53 V 0.157057 0.574952 54 V 0.162280 0.588949 55 V 0.177130 0.548370 56 V 0.182639 0.643979 57 V 0.183384 0.865369 58 V 0.188816 0.669246 59 V 0.199809 0.803647 60 V 0.202331 0.626546 61 V 0.211090 1.024775 62 V 0.214019 0.672497 63 V 0.217667 0.653855 64 V 0.227604 0.979334 65 V 0.239062 0.881981 66 V 0.245751 0.933343 67 V 0.249074 1.055658 68 V 0.257013 1.284738 69 V 0.263983 1.013943 70 V 0.283896 0.928377 71 V 0.289404 0.947177 72 V 0.299918 1.016075 73 V 0.300369 1.189853 74 V 0.312528 1.143729 75 V 0.324702 1.118096 76 V 0.334198 1.153152 77 V 0.368951 1.003736 78 V 0.383701 0.955125 79 V 0.388499 0.881726 80 V 0.412991 0.968947 81 V 0.426314 1.135352 82 V 0.437118 0.977345 83 V 0.444638 1.107565 84 V 0.468006 1.143052 85 V 0.479635 1.269723 86 V 0.483062 1.213870 87 V 0.503696 1.522211 88 V 0.508114 1.235189 89 V 0.535300 1.577897 90 V 0.543721 1.411173 91 V 0.549361 1.995271 92 V 0.560715 1.513047 93 V 0.564989 1.454881 94 V 0.567930 1.533654 95 V 0.580017 1.474930 96 V 0.591797 1.551293 97 V 0.607348 1.498465 98 V 0.613240 1.572548 99 V 0.621702 1.680479 100 V 0.629938 1.537773 101 V 0.636136 1.796976 102 V 0.649948 1.561110 103 V 0.664158 1.762830 104 V 0.665175 1.579414 105 V 0.677764 1.756802 106 V 0.689235 1.701837 107 V 0.693904 1.700141 108 V 0.713141 1.830801 109 V 0.719873 1.833422 110 V 0.727958 1.834448 111 V 0.740032 1.850732 112 V 0.755694 1.857819 113 V 0.774273 1.762638 114 V 0.815812 1.658829 115 V 0.825775 1.633685 116 V 0.844700 1.839713 117 V 0.862167 1.777648 118 V 0.886151 1.607410 119 V 0.911130 1.670046 120 V 0.932176 1.641197 121 V 0.951049 1.656592 122 V 0.998213 1.746220 123 V 1.009940 1.748457 124 V 1.023295 1.745301 125 V 1.048330 1.837308 126 V 1.055319 1.789513 127 V 1.067308 1.828900 128 V 1.083639 1.796763 129 V 1.094884 1.818162 130 V 1.123742 1.972708 131 V 1.144959 2.089156 132 V 1.168272 2.000401 133 V 1.183351 1.989452 134 V 1.221613 2.152782 135 V 1.239018 2.080306 136 V 1.251591 2.205317 137 V 1.257258 2.166341 138 V 1.272390 2.210309 139 V 1.288526 2.326189 140 V 1.295636 2.118783 141 V 1.303041 2.190672 142 V 1.324847 2.231677 143 V 1.354797 2.429029 144 V 1.373903 2.579185 145 V 1.379068 2.292783 146 V 1.407142 2.360910 147 V 1.421291 2.347674 148 V 1.435448 2.279815 149 V 1.460048 2.532472 150 V 1.482360 2.668544 151 V 1.504234 2.545524 152 V 1.541994 2.728476 153 V 1.558685 2.631404 154 V 1.667366 2.411695 155 V 1.690421 2.451001 156 V 1.732963 2.466848 157 V 1.775975 2.574314 158 V 1.800406 2.576509 159 V 1.805340 2.643198 160 V 1.836552 2.674132 161 V 1.857439 2.698210 162 V 1.863317 2.724684 163 V 1.889856 2.756812 164 V 1.915131 2.665349 165 V 1.921753 2.669608 166 V 2.017739 2.867125 167 V 2.038776 3.202861 168 V 2.084592 3.105167 169 V 2.129192 3.529461 170 V 2.136738 3.228071 171 V 2.154236 3.732359 172 V 2.171870 3.544587 173 V 2.202089 3.800530 174 V 2.209597 3.705992 175 V 2.228921 3.451838 176 V 2.236935 3.407674 177 V 2.257487 3.715241 178 V 2.269713 3.633362 179 V 2.310553 3.732218 180 V 2.319593 3.816484 181 V 2.323009 4.066111 182 V 2.342322 4.063124 183 V 2.352007 4.149733 184 V 2.400321 4.032539 185 V 2.414804 3.799707 186 V 2.448895 4.072585 187 V 2.473063 3.620112 188 V 2.493014 3.760221 189 V 2.535938 3.864323 190 V 2.559596 3.930037 191 V 2.585313 3.816553 192 V 2.615250 3.944799 193 V 2.648903 4.113406 194 V 2.681998 4.226833 195 V 2.708279 4.780107 196 V 2.716812 4.227260 197 V 2.752929 4.482412 198 V 2.771155 5.073254 199 V 2.782483 4.767264 200 V 2.809164 4.692945 201 V 2.817370 5.062441 202 V 2.838256 4.879384 203 V 2.878585 4.785085 204 V 2.883126 5.500360 205 V 2.912019 4.925946 206 V 2.951307 4.971217 207 V 2.963336 4.739985 208 V 3.080760 6.031508 209 V 3.120712 5.681011 210 V 3.134803 5.624043 211 V 3.150796 5.904385 212 V 3.193600 5.710667 213 V 3.217733 5.835356 214 V 3.236321 5.794362 215 V 3.265749 5.379199 216 V 3.313623 5.384950 217 V 3.324569 5.771083 218 V 3.337156 5.493690 219 V 3.372602 5.667316 220 V 3.392149 5.945784 221 V 3.398943 5.733001 222 V 3.426606 5.657182 223 V 3.452457 5.414117 224 V 3.492149 5.592708 225 V 3.496808 5.569002 226 V 3.513241 5.858567 227 V 3.518945 5.560964 228 V 3.547491 5.510009 229 V 3.563427 5.767447 230 V 3.576908 5.924693 231 V 3.597311 5.791955 232 V 3.614208 5.549345 233 V 3.619175 5.565260 234 V 3.630518 6.255329 235 V 3.644022 5.744184 236 V 3.664275 5.433913 237 V 3.677132 6.021610 238 V 3.701760 5.864870 239 V 3.732707 5.707131 240 V 3.745418 5.828442 241 V 3.785634 5.666771 242 V 3.810688 5.659454 243 V 3.867106 5.720412 244 V 3.908306 5.898409 245 V 3.936917 5.769588 246 V 3.984338 5.886121 247 V 4.024672 6.011073 248 V 4.101601 6.728113 249 V 4.165198 6.221355 250 V 4.187373 6.258703 251 V 4.233538 6.392260 252 V 4.268040 6.426422 253 V 4.297170 6.394657 254 V 4.335272 6.589346 255 V 4.363264 6.866498 256 V 4.444357 7.027038 257 V 4.490728 7.182501 258 V 4.499741 7.216311 259 V 4.571249 7.390231 260 V 4.853209 7.771195 261 V 23.781057 60.331127 262 V 23.846514 60.282438 263 V 23.880227 60.295221 264 V 23.995965 60.390028 265 V 24.023470 60.433214 266 V 24.046342 60.418910 267 V 24.099986 60.444252 Total kinetic energy from orbitals= 2.730298013089D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557330/Gau-16069.EIn" output file "/scratch/webmo-13362/557330/Gau-16069.EOu" message file "/scratch/webmo-13362/557330/Gau-16069.EMs" fchk file "/scratch/webmo-13362/557330/Gau-16069.EFC" mat. el file "/scratch/webmo-13362/557330/Gau-16069.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557330/Gau-16069.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-cyclopentylethylium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.19536 2 C 1 s Val( 2s) 1.03112 -0.17049 3 C 1 s Ryd( 3s) 0.00060 1.60591 4 C 1 s Ryd( 4s) 0.00015 4.40010 5 C 1 s Ryd( 5s) 0.00000 19.01610 6 C 1 px Val( 2p) 1.02375 -0.08579 7 C 1 px Ryd( 4p) 0.00222 0.59614 8 C 1 px Ryd( 3p) 0.00022 0.60593 9 C 1 px Ryd( 5p) 0.00008 3.17895 10 C 1 py Val( 2p) 1.14310 -0.10253 11 C 1 py Ryd( 4p) 0.00280 0.64054 12 C 1 py Ryd( 3p) 0.00015 0.57869 13 C 1 py Ryd( 5p) 0.00005 3.33530 14 C 1 pz Val( 2p) 1.17877 -0.10313 15 C 1 pz Ryd( 4p) 0.00451 0.71397 16 C 1 pz Ryd( 3p) 0.00010 0.35462 17 C 1 pz Ryd( 5p) 0.00006 3.33733 18 C 1 dxy Ryd( 3d) 0.00114 1.59310 19 C 1 dxy Ryd( 4d) 0.00012 3.49091 20 C 1 dxz Ryd( 3d) 0.00085 1.59392 21 C 1 dxz Ryd( 4d) 0.00024 3.41436 22 C 1 dyz Ryd( 3d) 0.00111 1.62078 23 C 1 dyz Ryd( 4d) 0.00018 3.48492 24 C 1 dx2y2 Ryd( 3d) 0.00051 1.54570 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.46093 26 C 1 dz2 Ryd( 3d) 0.00112 1.55033 27 C 1 dz2 Ryd( 4d) 0.00010 3.40065 28 C 2 s Cor( 1s) 1.99999 -10.18639 29 C 2 s Val( 2s) 1.03536 -0.16540 30 C 2 s Ryd( 3s) 0.00058 1.65517 31 C 2 s Ryd( 4s) 0.00020 9.66949 32 C 2 s Ryd( 5s) 0.00001 11.80751 33 C 2 px Val( 2p) 1.18301 -0.09955 34 C 2 px Ryd( 4p) 0.00445 0.73478 35 C 2 px Ryd( 3p) 0.00021 0.58148 36 C 2 px Ryd( 5p) 0.00003 3.39457 37 C 2 py Val( 2p) 1.00888 -0.07449 38 C 2 py Ryd( 4p) 0.00165 0.59545 39 C 2 py Ryd( 3p) 0.00017 0.44292 40 C 2 py Ryd( 5p) 0.00010 3.17081 41 C 2 pz Val( 2p) 1.14670 -0.09448 42 C 2 pz Ryd( 4p) 0.00132 0.59031 43 C 2 pz Ryd( 3p) 0.00013 0.53395 44 C 2 pz Ryd( 5p) 0.00005 3.33802 45 C 2 dxy Ryd( 3d) 0.00064 1.63605 46 C 2 dxy Ryd( 4d) 0.00013 3.30393 47 C 2 dxz Ryd( 3d) 0.00159 1.62453 48 C 2 dxz Ryd( 4d) 0.00018 3.34051 49 C 2 dyz Ryd( 3d) 0.00079 1.62557 50 C 2 dyz Ryd( 4d) 0.00011 3.29225 51 C 2 dx2y2 Ryd( 3d) 0.00091 1.71428 52 C 2 dx2y2 Ryd( 4d) 0.00013 3.45236 53 C 2 dz2 Ryd( 3d) 0.00081 1.70742 54 C 2 dz2 Ryd( 4d) 0.00021 3.45843 55 C 3 s Cor( 1s) 1.99999 -10.19686 56 C 3 s Val( 2s) 1.03703 -0.17590 57 C 3 s Ryd( 3s) 0.00077 1.26509 58 C 3 s Ryd( 4s) 0.00017 5.89949 59 C 3 s Ryd( 5s) 0.00000 20.47016 60 C 3 px Val( 2p) 1.01684 -0.09338 61 C 3 px Ryd( 4p) 0.00176 0.56529 62 C 3 px Ryd( 3p) 0.00020 0.86834 63 C 3 px Ryd( 5p) 0.00008 3.18664 64 C 3 py Val( 2p) 1.12070 -0.09616 65 C 3 py Ryd( 4p) 0.00300 0.63450 66 C 3 py Ryd( 3p) 0.00017 0.57737 67 C 3 py Ryd( 5p) 0.00006 3.29991 68 C 3 pz Val( 2p) 1.19819 -0.10566 69 C 3 pz Ryd( 4p) 0.00373 0.69971 70 C 3 pz Ryd( 3p) 0.00006 0.38607 71 C 3 pz Ryd( 5p) 0.00004 3.33619 72 C 3 dxy Ryd( 3d) 0.00018 1.57729 73 C 3 dxy Ryd( 4d) 0.00026 3.29064 74 C 3 dxz Ryd( 3d) 0.00049 1.63226 75 C 3 dxz Ryd( 4d) 0.00021 3.29602 76 C 3 dyz Ryd( 3d) 0.00117 1.67687 77 C 3 dyz Ryd( 4d) 0.00011 3.40205 78 C 3 dx2y2 Ryd( 3d) 0.00156 1.69103 79 C 3 dx2y2 Ryd( 4d) 0.00007 3.51720 80 C 3 dz2 Ryd( 3d) 0.00156 1.62537 81 C 3 dz2 Ryd( 4d) 0.00009 3.34254 82 C 4 s Cor( 1s) 1.99998 -10.24548 83 C 4 s Val( 2s) 1.08458 -0.25560 84 C 4 s Ryd( 3s) 0.00157 1.12179 85 C 4 s Ryd( 4s) 0.00028 7.85993 86 C 4 s Ryd( 5s) 0.00001 12.43285 87 C 4 px Val( 2p) 1.05522 -0.12768 88 C 4 px Ryd( 4p) 0.00131 0.55111 89 C 4 px Ryd( 3p) 0.00039 0.41733 90 C 4 px Ryd( 5p) 0.00006 3.39274 91 C 4 py Val( 2p) 0.93727 -0.13284 92 C 4 py Ryd( 4p) 0.00291 0.55033 93 C 4 py Ryd( 3p) 0.00036 0.83150 94 C 4 py Ryd( 5p) 0.00004 3.35245 95 C 4 pz Val( 2p) 1.22192 -0.14365 96 C 4 pz Ryd( 4p) 0.00201 0.63406 97 C 4 pz Ryd( 3p) 0.00011 0.31893 98 C 4 pz Ryd( 5p) 0.00004 3.50024 99 C 4 dxy Ryd( 3d) 0.00079 1.44288 100 C 4 dxy Ryd( 4d) 0.00025 3.49360 101 C 4 dxz Ryd( 3d) 0.00149 1.45704 102 C 4 dxz Ryd( 4d) 0.00014 3.52675 103 C 4 dyz Ryd( 3d) 0.00048 1.47956 104 C 4 dyz Ryd( 4d) 0.00014 3.50829 105 C 4 dx2y2 Ryd( 3d) 0.00125 1.44647 106 C 4 dx2y2 Ryd( 4d) 0.00005 3.57418 107 C 4 dz2 Ryd( 3d) 0.00177 1.47330 108 C 4 dz2 Ryd( 4d) 0.00012 3.51356 109 C 5 s Cor( 1s) 1.99998 -10.24282 110 C 5 s Val( 2s) 0.99312 -0.18404 111 C 5 s Ryd( 3s) 0.00146 1.11085 112 C 5 s Ryd( 4s) 0.00055 7.26924 113 C 5 s Ryd( 5s) 0.00001 15.16597 114 C 5 px Val( 2p) 1.08661 -0.11691 115 C 5 px Ryd( 4p) 0.00547 0.70828 116 C 5 px Ryd( 3p) 0.00051 0.60877 117 C 5 px Ryd( 5p) 0.00009 3.45026 118 C 5 py Val( 2p) 0.92177 -0.13495 119 C 5 py Ryd( 4p) 0.00180 0.57042 120 C 5 py Ryd( 3p) 0.00041 0.52346 121 C 5 py Ryd( 5p) 0.00006 3.16382 122 C 5 pz Val( 2p) 1.19692 -0.13629 123 C 5 pz Ryd( 4p) 0.00575 0.75269 124 C 5 pz Ryd( 3p) 0.00016 0.59783 125 C 5 pz Ryd( 5p) 0.00011 3.54943 126 C 5 dxy Ryd( 3d) 0.00037 1.42676 127 C 5 dxy Ryd( 4d) 0.00017 3.43726 128 C 5 dxz Ryd( 3d) 0.00204 1.72536 129 C 5 dxz Ryd( 4d) 0.00016 3.69685 130 C 5 dyz Ryd( 3d) 0.00172 1.33643 131 C 5 dyz Ryd( 4d) 0.00021 3.33344 132 C 5 dx2y2 Ryd( 3d) 0.00137 1.47732 133 C 5 dx2y2 Ryd( 4d) 0.00033 3.53609 134 C 5 dz2 Ryd( 3d) 0.00081 1.63551 135 C 5 dz2 Ryd( 4d) 0.00040 3.62456 136 C 6 s Cor( 1s) 1.99999 -10.29817 137 C 6 s Val( 2s) 1.02006 -0.22857 138 C 6 s Ryd( 3s) 0.00134 1.61640 139 C 6 s Ryd( 4s) 0.00046 1.61745 140 C 6 s Ryd( 5s) 0.00000 22.37780 141 C 6 px Val( 2p) 0.97257 -0.09987 142 C 6 px Ryd( 3p) 0.00326 0.68798 143 C 6 px Ryd( 4p) 0.00029 1.18804 144 C 6 px Ryd( 5p) 0.00004 3.28736 145 C 6 py Val( 2p) 0.62355 -0.17033 146 C 6 py Ryd( 3p) 0.00116 0.50358 147 C 6 py Ryd( 4p) 0.00020 0.59131 148 C 6 py Ryd( 5p) 0.00003 2.75969 149 C 6 pz Val( 2p) 1.16659 -0.11993 150 C 6 pz Ryd( 3p) 0.00349 0.67813 151 C 6 pz Ryd( 4p) 0.00018 0.75679 152 C 6 pz Ryd( 5p) 0.00006 3.29885 153 C 6 dxy Ryd( 3d) 0.00098 1.75656 154 C 6 dxy Ryd( 4d) 0.00013 3.16991 155 C 6 dxz Ryd( 3d) 0.00162 1.96124 156 C 6 dxz Ryd( 4d) 0.00019 3.41672 157 C 6 dyz Ryd( 3d) 0.00049 1.62823 158 C 6 dyz Ryd( 4d) 0.00005 2.90159 159 C 6 dx2y2 Ryd( 3d) 0.00060 1.86453 160 C 6 dx2y2 Ryd( 4d) 0.00011 3.21832 161 C 6 dz2 Ryd( 3d) 0.00086 2.05575 162 C 6 dz2 Ryd( 4d) 0.00028 3.37178 163 C 7 s Cor( 1s) 1.99999 -10.20889 164 C 7 s Val( 2s) 1.10239 -0.21547 165 C 7 s Ryd( 3s) 0.00112 1.04825 166 C 7 s Ryd( 4s) 0.00004 10.79738 167 C 7 s Ryd( 5s) 0.00000 11.04042 168 C 7 px Val( 2p) 1.07367 -0.12661 169 C 7 px Ryd( 3p) 0.00182 0.56830 170 C 7 px Ryd( 4p) 0.00022 1.40640 171 C 7 px Ryd( 5p) 0.00007 3.07272 172 C 7 py Val( 2p) 1.21866 -0.14904 173 C 7 py Ryd( 3p) 0.00107 0.53120 174 C 7 py Ryd( 4p) 0.00008 0.89537 175 C 7 py Ryd( 5p) 0.00001 2.65621 176 C 7 pz Val( 2p) 1.24429 -0.13930 177 C 7 pz Ryd( 3p) 0.00389 0.57887 178 C 7 pz Ryd( 4p) 0.00002 0.93572 179 C 7 pz Ryd( 5p) 0.00001 2.75604 180 C 7 dxy Ryd( 3d) 0.00068 1.54074 181 C 7 dxy Ryd( 4d) 0.00004 3.22951 182 C 7 dxz Ryd( 3d) 0.00037 1.52345 183 C 7 dxz Ryd( 4d) 0.00021 3.14611 184 C 7 dyz Ryd( 3d) 0.00147 1.52766 185 C 7 dyz Ryd( 4d) 0.00003 3.19857 186 C 7 dx2y2 Ryd( 3d) 0.00150 1.62762 187 C 7 dx2y2 Ryd( 4d) 0.00004 3.29069 188 C 7 dz2 Ryd( 3d) 0.00180 1.68877 189 C 7 dz2 Ryd( 4d) 0.00003 3.35033 190 H 8 s Val( 1s) 0.71153 0.02073 191 H 8 s Ryd( 2s) 0.00052 0.72818 192 H 8 s Ryd( 3s) 0.00005 2.06118 193 H 8 px Ryd( 2p) 0.00021 2.05067 194 H 8 py Ryd( 2p) 0.00027 2.30989 195 H 8 pz Ryd( 2p) 0.00006 1.88188 196 H 9 s Val( 1s) 0.74087 0.03229 197 H 9 s Ryd( 2s) 0.00064 0.53949 198 H 9 s Ryd( 3s) 0.00005 2.24258 199 H 9 px Ryd( 2p) 0.00011 1.99691 200 H 9 py Ryd( 2p) 0.00018 2.18686 201 H 9 pz Ryd( 2p) 0.00020 2.14073 202 H 10 s Val( 1s) 0.75701 0.03235 203 H 10 s Ryd( 2s) 0.00076 0.61123 204 H 10 s Ryd( 3s) 0.00005 2.16444 205 H 10 px Ryd( 2p) 0.00008 1.96466 206 H 10 py Ryd( 2p) 0.00005 1.90954 207 H 10 pz Ryd( 2p) 0.00039 2.44006 208 H 11 s Val( 1s) 0.75655 0.02863 209 H 11 s Ryd( 2s) 0.00063 0.68676 210 H 11 s Ryd( 3s) 0.00010 2.23005 211 H 11 px Ryd( 2p) 0.00017 2.06060 212 H 11 py Ryd( 2p) 0.00007 1.80664 213 H 11 pz Ryd( 2p) 0.00101 2.42983 214 H 12 s Val( 1s) 0.73631 0.04899 215 H 12 s Ryd( 2s) 0.00067 0.53786 216 H 12 s Ryd( 3s) 0.00012 2.40047 217 H 12 px Ryd( 2p) 0.00015 2.12894 218 H 12 py Ryd( 2p) 0.00010 1.96720 219 H 12 pz Ryd( 2p) 0.00068 2.47950 220 H 13 s Val( 1s) 0.73451 0.01962 221 H 13 s Ryd( 2s) 0.00053 0.66196 222 H 13 s Ryd( 3s) 0.00006 2.27557 223 H 13 px Ryd( 2p) 0.00016 2.04862 224 H 13 py Ryd( 2p) 0.00038 2.05745 225 H 13 pz Ryd( 2p) 0.00052 2.23706 226 H 14 s Val( 1s) 0.73915 0.04653 227 H 14 s Ryd( 2s) 0.00037 0.51110 228 H 14 s Ryd( 3s) 0.00010 2.41630 229 H 14 px Ryd( 2p) 0.00010 2.05436 230 H 14 py Ryd( 2p) 0.00026 2.08601 231 H 14 pz Ryd( 2p) 0.00052 2.28915 232 H 15 s Val( 1s) 0.76772 0.05216 233 H 15 s Ryd( 2s) 0.00083 0.45766 234 H 15 s Ryd( 3s) 0.00005 2.41002 235 H 15 px Ryd( 2p) 0.00013 2.04620 236 H 15 py Ryd( 2p) 0.00035 2.33556 237 H 15 pz Ryd( 2p) 0.00022 2.17728 238 H 16 s Val( 1s) 0.77679 0.04518 239 H 16 s Ryd( 2s) 0.00109 0.59146 240 H 16 s Ryd( 3s) 0.00005 2.31024 241 H 16 px Ryd( 2p) 0.00020 2.12432 242 H 16 py Ryd( 2p) 0.00007 2.03506 243 H 16 pz Ryd( 2p) 0.00045 2.37564 244 H 17 s Val( 1s) 0.79148 0.04537 245 H 17 s Ryd( 2s) 0.00111 0.55229 246 H 17 s Ryd( 3s) 0.00003 2.35821 247 H 17 px Ryd( 2p) 0.00010 2.04863 248 H 17 py Ryd( 2p) 0.00009 2.00671 249 H 17 pz Ryd( 2p) 0.00055 2.52721 250 H 18 s Val( 1s) 0.77176 0.05639 251 H 18 s Ryd( 2s) 0.00087 0.44021 252 H 18 s Ryd( 3s) 0.00006 2.40756 253 H 18 px Ryd( 2p) 0.00056 2.53658 254 H 18 py Ryd( 2p) 0.00013 2.04847 255 H 18 pz Ryd( 2p) 0.00004 2.03662 256 H 19 s Val( 1s) 0.77177 0.04892 257 H 19 s Ryd( 2s) 0.00082 0.59520 258 H 19 s Ryd( 3s) 0.00005 2.34442 259 H 19 px Ryd( 2p) 0.00022 2.10851 260 H 19 py Ryd( 2p) 0.00009 2.09078 261 H 19 pz Ryd( 2p) 0.00045 2.39671 262 H 20 s Val( 1s) 0.76508 0.05010 263 H 20 s Ryd( 2s) 0.00072 0.47433 264 H 20 s Ryd( 3s) 0.00005 2.42263 265 H 20 px Ryd( 2p) 0.00011 2.02497 266 H 20 py Ryd( 2p) 0.00051 2.46909 267 H 20 pz Ryd( 2p) 0.00015 2.12720 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.39323 1.99999 4.37674 0.01650 6.39323 C 2 -0.38834 1.99999 4.37395 0.01440 6.38834 C 3 -0.38849 1.99999 4.37276 0.01575 6.38849 C 4 -0.31452 1.99998 4.29898 0.01555 6.31452 C 5 -0.22235 1.99998 4.19842 0.02395 6.22235 C 6 0.20143 1.99999 3.78278 0.01581 5.79857 C 7 -0.65351 1.99999 4.63900 0.01452 6.65351 H 8 0.28736 0.00000 0.71153 0.00111 0.71264 H 9 0.25794 0.00000 0.74087 0.00119 0.74206 H 10 0.24167 0.00000 0.75701 0.00132 0.75833 H 11 0.24147 0.00000 0.75655 0.00198 0.75853 H 12 0.26197 0.00000 0.73631 0.00173 0.73803 H 13 0.26384 0.00000 0.73451 0.00165 0.73616 H 14 0.25951 0.00000 0.73915 0.00135 0.74049 H 15 0.23071 0.00000 0.76772 0.00157 0.76929 H 16 0.22136 0.00000 0.77679 0.00185 0.77864 H 17 0.20664 0.00000 0.79148 0.00188 0.79336 H 18 0.22657 0.00000 0.77176 0.00167 0.77343 H 19 0.22659 0.00000 0.77177 0.00163 0.77341 H 20 0.23338 0.00000 0.76508 0.00154 0.76662 ==================================================================== * Total * 1.00000 13.99990 39.86315 0.13695 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.86315 ( 99.6579% of 40) Natural Minimal Basis 53.86305 ( 99.7464% of 54) Natural Rydberg Basis 0.13695 ( 0.2536% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.35)4p( 0.01) C 2 [core]2s( 1.04)2p( 3.34)4p( 0.01) C 3 [core]2s( 1.04)2p( 3.34)4p( 0.01) C 4 [core]2s( 1.08)2p( 3.21)3d( 0.01)4p( 0.01) C 5 [core]2s( 0.99)2p( 3.21)3d( 0.01)4p( 0.01) C 6 [core]2s( 1.02)2p( 2.76)3p( 0.01) C 7 [core]2s( 1.10)2p( 3.54)3p( 0.01)3d( 0.01) H 8 1s( 0.71) H 9 1s( 0.74) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.74) H 13 1s( 0.73) H 14 1s( 0.74) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.79) H 18 1s( 0.77) H 19 1s( 0.77) H 20 1s( 0.77) 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 52.35305 1.64695 7 19 0 1 1 2 2 2 1.72 52.32805 1.67195 7 19 0 1 1 2 3 2 1.70 53.14269 0.85731 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.14280 ( 97.857% of 40) ================== ============================= Total Lewis 53.14269 ( 98.412% of 54) ----------------------------------------------------- Valence non-Lewis 0.78723 ( 1.458% of 54) Rydberg non-Lewis 0.07008 ( 0.130% of 54) ================== ============================= Total non-Lewis 0.85731 ( 1.588% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99998) 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. (1.99999) 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. (1.98017) BD ( 1) C 1- C 2 ( 50.75%) 0.7124* C 1 s( 27.90%)p 2.58( 71.97%)d 0.00( 0.12%) 0.0000 0.5281 -0.0107 0.0038 0.0003 -0.5081 0.0248 -0.0028 -0.0010 0.4778 0.0222 0.0053 -0.0001 -0.4816 0.0108 -0.0021 -0.0015 -0.0146 -0.0026 0.0147 0.0006 -0.0242 0.0038 -0.0105 0.0053 -0.0066 0.0044 ( 49.25%) 0.7018* C 2 s( 26.87%)p 2.72( 73.00%)d 0.00( 0.13%) 0.0000 0.5182 -0.0103 0.0029 -0.0006 0.4572 0.0179 0.0057 -0.0013 -0.5703 0.0293 -0.0033 -0.0015 0.4410 0.0032 0.0044 0.0000 -0.0174 -0.0018 0.0264 -0.0068 -0.0160 -0.0021 0.0020 -0.0023 0.0001 -0.0013 9. (1.97227) BD ( 1) C 1- C 5 ( 46.87%) 0.6846* C 1 s( 26.18%)p 2.81( 73.68%)d 0.01( 0.13%) 0.0000 0.5116 -0.0081 0.0007 -0.0004 0.7380 -0.0162 0.0067 0.0008 0.3995 0.0158 0.0049 -0.0008 0.1781 -0.0154 0.0020 0.0000 0.0277 -0.0008 0.0105 -0.0004 0.0016 0.0035 0.0090 0.0038 -0.0185 0.0022 ( 53.13%) 0.7289* C 5 s( 30.56%)p 2.27( 69.36%)d 0.00( 0.08%) 0.0000 0.5528 -0.0057 0.0056 -0.0009 -0.6773 0.0178 -0.0040 0.0013 -0.4558 -0.0213 -0.0015 -0.0003 -0.1567 0.0419 -0.0020 0.0004 0.0121 0.0045 0.0158 -0.0018 0.0086 0.0010 0.0131 0.0000 -0.0087 -0.0034 10. (1.97868) BD ( 1) C 1- H 19 ( 61.31%) 0.7830* C 1 s( 22.40%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 0.4732 0.0097 -0.0031 0.0001 -0.4062 -0.0030 0.0032 -0.0007 -0.1917 0.0169 0.0020 -0.0009 0.7569 0.0146 -0.0045 0.0004 0.0004 0.0023 -0.0164 -0.0036 -0.0010 -0.0050 0.0043 -0.0010 0.0230 -0.0003 ( 38.69%) 0.6220* H 19 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0008 -0.0002 0.0122 0.0062 -0.0224 11. (1.97837) BD ( 1) C 1- H 20 ( 61.61%) 0.7849* C 1 s( 23.44%)p 3.26( 76.49%)d 0.00( 0.07%) 0.0000 0.4841 0.0059 -0.0012 0.0000 0.1718 0.0143 -0.0002 -0.0005 -0.7573 0.0010 0.0045 0.0009 -0.4019 -0.0146 0.0014 0.0005 -0.0107 -0.0004 -0.0069 -0.0004 0.0188 0.0018 -0.0114 -0.0049 -0.0044 -0.0007 ( 38.39%) 0.6196* H 20 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0008 -0.0004 -0.0037 0.0242 0.0107 12. (1.98038) BD ( 1) C 2- C 3 ( 49.27%) 0.7020* C 2 s( 26.94%)p 2.71( 72.93%)d 0.00( 0.13%) 0.0000 0.5190 -0.0101 0.0022 0.0002 0.1102 0.0286 0.0038 -0.0019 0.7914 -0.0172 0.0062 0.0014 0.2994 0.0076 0.0031 0.0002 0.0131 -0.0026 0.0129 -0.0069 0.0220 -0.0021 -0.0188 -0.0017 -0.0068 -0.0013 ( 50.73%) 0.7122* C 3 s( 28.07%)p 2.56( 71.80%)d 0.00( 0.13%) 0.0000 0.5298 -0.0086 0.0034 -0.0001 -0.2021 0.0299 0.0006 -0.0015 -0.7459 -0.0086 -0.0069 -0.0002 -0.3457 0.0156 -0.0010 -0.0013 -0.0009 0.0060 0.0011 0.0011 0.0215 -0.0019 -0.0232 0.0015 -0.0144 0.0046 13. (1.97933) BD ( 1) C 2- H 17 ( 60.44%) 0.7774* C 2 s( 22.51%)p 3.44( 77.39%)d 0.00( 0.10%) 0.0000 0.4743 0.0140 -0.0002 0.0000 0.2451 0.0220 0.0012 0.0001 -0.0256 0.0057 0.0000 -0.0002 -0.8441 0.0007 0.0033 -0.0008 0.0004 0.0000 -0.0220 0.0039 -0.0010 0.0017 0.0055 -0.0013 0.0208 0.0055 ( 39.56%) 0.6290* H 17 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0018 -0.0003 -0.0053 0.0011 0.0250 14. (1.98072) BD ( 1) C 2- H 18 ( 61.33%) 0.7831* C 2 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.06%) 0.0000 0.4857 0.0034 -0.0043 0.0002 -0.8466 -0.0128 0.0078 0.0007 -0.2126 -0.0016 0.0024 0.0002 0.0331 0.0135 0.0029 0.0001 0.0097 0.0021 -0.0041 0.0004 -0.0012 0.0004 0.0184 0.0041 -0.0129 -0.0015 ( 38.67%) 0.6218* H 18 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0007 -0.0005 0.0250 0.0065 0.0005 15. (1.96062) BD ( 1) C 3- C 4 ( 47.75%) 0.6910* C 3 s( 25.97%)p 2.85( 73.89%)d 0.01( 0.14%) 0.0000 0.5093 -0.0149 0.0014 -0.0002 0.8452 -0.0129 0.0083 0.0004 0.0689 -0.0295 -0.0017 0.0017 0.1370 0.0005 0.0021 -0.0005 -0.0048 0.0045 0.0091 -0.0002 0.0027 -0.0019 0.0284 0.0009 -0.0216 0.0044 ( 52.25%) 0.7228* C 4 s( 29.03%)p 2.44( 70.83%)d 0.00( 0.14%) 0.0000 0.5385 -0.0165 0.0074 0.0007 -0.8320 0.0081 -0.0094 -0.0004 0.0269 -0.0296 -0.0011 0.0016 -0.1192 -0.0061 -0.0009 0.0005 0.0133 -0.0048 0.0122 -0.0012 -0.0047 0.0019 0.0239 0.0017 -0.0205 0.0040 16. (1.97651) BD ( 1) C 3- H 15 ( 61.46%) 0.7840* C 3 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.07%) 0.0000 0.4853 0.0054 -0.0029 0.0002 -0.2613 0.0074 0.0028 0.0001 0.6544 0.0077 -0.0052 -0.0007 -0.5165 -0.0175 0.0022 0.0004 -0.0056 -0.0036 0.0067 0.0011 -0.0224 -0.0021 -0.0111 -0.0021 0.0018 0.0002 ( 38.54%) 0.6208* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0008 -0.0004 0.0085 -0.0191 0.0139 17. (1.97415) BD ( 1) C 3- H 16 ( 61.05%) 0.7813* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 0.4726 0.0143 -0.0016 0.0001 -0.4165 0.0083 0.0031 -0.0010 0.0916 -0.0143 -0.0016 0.0002 0.7701 0.0152 -0.0034 0.0002 0.0019 -0.0028 -0.0163 -0.0041 -0.0001 0.0030 0.0026 0.0013 0.0255 -0.0009 ( 38.95%) 0.6241* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0003 0.0122 -0.0030 -0.0219 18. (1.70627) BD ( 1) C 4- C 5 ( 48.61%) 0.6972* C 4 s( 19.95%)p 4.00( 79.87%)d 0.01( 0.19%) 0.0000 0.4464 0.0121 0.0051 -0.0003 0.2348 0.0012 0.0095 -0.0010 -0.8412 -0.0163 -0.0078 0.0024 0.1875 -0.0187 -0.0001 0.0012 -0.0215 0.0026 -0.0025 0.0026 0.0023 -0.0043 -0.0264 0.0023 -0.0249 0.0054 ( 51.39%) 0.7169* C 5 s( 14.42%)p 5.92( 85.31%)d 0.02( 0.27%) 0.0000 0.3795 0.0106 0.0042 -0.0003 -0.2759 0.0007 0.0031 -0.0004 0.8805 -0.0005 0.0033 -0.0022 -0.0250 0.0324 -0.0034 0.0011 0.0019 -0.0026 0.0004 0.0013 -0.0372 0.0107 -0.0306 -0.0005 -0.0164 0.0016 19. (1.91692) BD ( 1) C 4- H 13 ( 62.12%) 0.7882* C 4 s( 27.47%)p 2.64( 72.41%)d 0.00( 0.12%) 0.0000 0.5240 0.0089 -0.0039 -0.0008 0.4448 0.0011 0.0031 -0.0005 0.2511 -0.0243 -0.0048 0.0022 -0.6800 -0.0108 0.0033 -0.0008 -0.0009 0.0059 -0.0279 -0.0002 -0.0081 -0.0058 0.0043 -0.0010 0.0161 0.0003 ( 37.88%) 0.6154* H 13 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0014 -0.0001 -0.0094 -0.0206 0.0248 20. (1.96634) BD ( 1) C 4- H 14 ( 62.68%) 0.7917* C 4 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 0.4837 -0.0024 -0.0067 0.0004 0.2287 0.0020 -0.0043 -0.0001 0.4753 -0.0095 -0.0069 0.0003 0.6976 0.0087 -0.0069 0.0011 0.0081 0.0028 0.0164 0.0018 0.0137 0.0055 -0.0009 -0.0011 0.0157 0.0018 ( 37.32%) 0.6109* H 14 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0012 -0.0002 -0.0089 -0.0159 -0.0241 21. (1.98213) BD ( 1) C 5- C 6 ( 50.32%) 0.7093* C 5 s( 30.00%)p 2.33( 69.84%)d 0.01( 0.16%) 0.0000 0.5474 -0.0185 -0.0006 0.0006 0.6166 0.0297 0.0012 0.0021 -0.0586 -0.0243 0.0058 -0.0020 -0.5596 -0.0005 -0.0053 -0.0030 0.0073 -0.0017 -0.0336 -0.0049 -0.0134 0.0042 0.0083 0.0060 0.0098 0.0007 ( 49.68%) 0.7049* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.13%) 0.0000 0.5988 -0.0042 0.0002 0.0002 -0.4770 0.0067 -0.0083 0.0008 -0.3100 -0.0209 0.0010 -0.0011 0.5621 0.0006 0.0062 0.0013 0.0021 0.0046 -0.0312 0.0012 -0.0052 -0.0034 0.0125 -0.0015 0.0091 -0.0011 22. (1.97156) BD ( 1) C 5- H 12 ( 63.27%) 0.7954* C 5 s( 24.84%)p 3.02( 75.09%)d 0.00( 0.07%) 0.0000 0.4981 0.0129 -0.0078 0.0004 0.2861 -0.0180 -0.0046 -0.0008 -0.1009 -0.0091 0.0018 -0.0003 0.8113 -0.0111 -0.0058 0.0012 0.0013 -0.0029 0.0177 0.0034 0.0069 -0.0027 0.0081 -0.0018 0.0140 0.0073 ( 36.73%) 0.6061* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0016 -0.0009 -0.0099 0.0019 -0.0263 23. (1.98812) BD ( 1) C 6- C 7 ( 51.47%) 0.7175* C 6 s( 35.02%)p 1.85( 64.91%)d 0.00( 0.08%) 0.0000 0.5915 -0.0179 0.0010 0.0001 0.7544 0.0122 0.0032 -0.0007 0.2416 -0.0077 0.0023 -0.0007 0.1432 -0.0282 0.0026 -0.0005 0.0139 -0.0001 0.0091 0.0010 0.0076 -0.0037 0.0170 0.0004 -0.0108 -0.0034 ( 48.53%) 0.6966* C 7 s( 30.33%)p 2.29( 69.51%)d 0.01( 0.16%) 0.0000 0.5501 -0.0255 -0.0013 0.0001 -0.8066 0.0204 -0.0110 -0.0038 -0.1625 0.0050 -0.0043 -0.0002 -0.1324 0.0075 -0.0021 -0.0005 0.0154 0.0003 0.0123 -0.0003 0.0053 -0.0011 0.0279 0.0017 -0.0206 0.0002 24. (1.97769) BD ( 1) C 6- H 11 ( 62.31%) 0.7894* C 6 s( 27.72%)p 2.60( 72.21%)d 0.00( 0.07%) 0.0000 0.5261 0.0197 -0.0011 -0.0001 -0.2204 0.0186 -0.0003 -0.0002 -0.1175 -0.0007 0.0022 -0.0006 -0.8119 0.0087 0.0056 -0.0032 0.0006 -0.0007 0.0157 0.0003 0.0026 0.0021 0.0049 -0.0052 0.0194 0.0040 ( 37.69%) 0.6139* H 11 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0027 0.0004 0.0085 0.0062 0.0334 25. (1.92025) BD ( 1) C 7- H 8 ( 63.07%) 0.7941* C 7 s( 21.34%)p 3.68( 78.54%)d 0.01( 0.13%) 0.0000 0.4619 0.0075 -0.0009 0.0001 0.4856 -0.0102 -0.0051 -0.0007 -0.7240 -0.0126 0.0032 0.0007 -0.1580 -0.0073 -0.0001 0.0003 -0.0152 -0.0037 -0.0044 -0.0012 0.0151 -0.0020 -0.0222 0.0016 -0.0163 0.0009 ( 36.93%) 0.6077* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0000 -0.0001 -0.0145 0.0170 0.0039 26. (1.96781) BD ( 1) C 7- H 9 ( 62.52%) 0.7907* C 7 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 0.4853 0.0066 0.0002 -0.0001 0.2925 -0.0125 -0.0032 -0.0008 0.6230 0.0024 -0.0027 -0.0002 -0.5379 -0.0161 0.0002 0.0007 0.0045 0.0021 -0.0064 -0.0031 -0.0281 -0.0001 -0.0084 -0.0022 0.0078 -0.0010 ( 37.48%) 0.6122* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0006 -0.0002 -0.0089 -0.0139 0.0137 27. (1.98449) BD ( 1) C 7- H 10 ( 62.04%) 0.7877* C 7 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 0.4982 0.0087 0.0015 -0.0001 0.1554 -0.0204 -0.0029 -0.0004 0.2438 -0.0039 -0.0012 0.0000 0.8164 0.0122 0.0003 -0.0006 -0.0013 0.0005 -0.0012 0.0042 0.0114 0.0016 0.0024 -0.0023 0.0278 0.0018 ( 37.96%) 0.6161* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0011 -0.0004 -0.0063 -0.0054 -0.0203 ---------------- non-Lewis ---------------------------------------------------- 28. (0.52776) LV ( 1) C 6 s( 1.32%)p74.50( 98.55%)d 0.10( 0.13%) 0.0000 0.1149 0.0045 0.0023 -0.0015 -0.3906 0.0101 0.0009 0.0014 0.9111 0.0108 -0.0070 -0.0042 0.0485 0.0026 0.0048 -0.0006 -0.0237 0.0069 -0.0140 0.0038 0.0189 -0.0005 -0.0036 0.0012 -0.0109 0.0034 29. (0.01018) BD*( 1) C 1- C 2 ( 49.25%) 0.7018* C 1 s( 27.90%)p 2.58( 71.97%)d 0.00( 0.12%) 0.0000 0.5281 -0.0107 0.0038 0.0003 -0.5081 0.0248 -0.0028 -0.0010 0.4778 0.0222 0.0053 -0.0001 -0.4816 0.0108 -0.0021 -0.0015 -0.0146 -0.0026 0.0147 0.0006 -0.0242 0.0038 -0.0105 0.0053 -0.0066 0.0044 ( 50.75%) -0.7124* C 2 s( 26.87%)p 2.72( 73.00%)d 0.00( 0.13%) 0.0000 0.5182 -0.0103 0.0029 -0.0006 0.4572 0.0179 0.0057 -0.0013 -0.5703 0.0293 -0.0033 -0.0015 0.4410 0.0032 0.0044 0.0000 -0.0174 -0.0018 0.0264 -0.0068 -0.0160 -0.0021 0.0020 -0.0023 0.0001 -0.0013 30. (0.01876) BD*( 1) C 1- C 5 ( 53.13%) 0.7289* C 1 s( 26.18%)p 2.81( 73.68%)d 0.01( 0.13%) 0.0000 -0.5116 0.0081 -0.0007 0.0004 -0.7380 0.0162 -0.0067 -0.0008 -0.3995 -0.0158 -0.0049 0.0008 -0.1781 0.0154 -0.0020 0.0000 -0.0277 0.0008 -0.0105 0.0004 -0.0016 -0.0035 -0.0090 -0.0038 0.0185 -0.0022 ( 46.87%) -0.6846* C 5 s( 30.56%)p 2.27( 69.36%)d 0.00( 0.08%) 0.0000 -0.5528 0.0057 -0.0056 0.0009 0.6773 -0.0178 0.0040 -0.0013 0.4558 0.0213 0.0015 0.0003 0.1567 -0.0419 0.0020 -0.0004 -0.0121 -0.0045 -0.0158 0.0018 -0.0086 -0.0010 -0.0131 0.0000 0.0087 0.0034 31. (0.01090) BD*( 1) C 1- H 19 ( 38.69%) 0.6220* C 1 s( 22.40%)p 3.46( 77.52%)d 0.00( 0.09%) 0.0000 -0.4732 -0.0097 0.0031 -0.0001 0.4062 0.0030 -0.0032 0.0007 0.1917 -0.0169 -0.0020 0.0009 -0.7569 -0.0146 0.0045 -0.0004 -0.0004 -0.0023 0.0164 0.0036 0.0010 0.0050 -0.0043 0.0010 -0.0230 0.0003 ( 61.31%) -0.7830* H 19 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0008 0.0002 -0.0122 -0.0062 0.0224 32. (0.01000) BD*( 1) C 1- H 20 ( 38.39%) 0.6196* C 1 s( 23.44%)p 3.26( 76.49%)d 0.00( 0.07%) 0.0000 -0.4841 -0.0059 0.0012 0.0000 -0.1718 -0.0143 0.0002 0.0005 0.7573 -0.0010 -0.0045 -0.0009 0.4019 0.0146 -0.0014 -0.0005 0.0107 0.0004 0.0069 0.0004 -0.0188 -0.0018 0.0114 0.0049 0.0044 0.0007 ( 61.61%) -0.7849* H 20 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0008 0.0004 0.0037 -0.0242 -0.0107 33. (0.01005) BD*( 1) C 2- C 3 ( 50.73%) 0.7122* C 2 s( 26.94%)p 2.71( 72.93%)d 0.00( 0.13%) 0.0000 -0.5190 0.0101 -0.0022 -0.0002 -0.1102 -0.0286 -0.0038 0.0019 -0.7914 0.0172 -0.0062 -0.0014 -0.2994 -0.0076 -0.0031 -0.0002 -0.0131 0.0026 -0.0129 0.0069 -0.0220 0.0021 0.0188 0.0017 0.0068 0.0013 ( 49.27%) -0.7020* C 3 s( 28.07%)p 2.56( 71.80%)d 0.00( 0.13%) 0.0000 -0.5298 0.0086 -0.0034 0.0001 0.2021 -0.0299 -0.0006 0.0015 0.7459 0.0086 0.0069 0.0002 0.3457 -0.0156 0.0010 0.0013 0.0009 -0.0060 -0.0011 -0.0011 -0.0215 0.0019 0.0232 -0.0015 0.0144 -0.0046 34. (0.01480) BD*( 1) C 2- H 17 ( 39.56%) 0.6290* C 2 s( 22.51%)p 3.44( 77.39%)d 0.00( 0.10%) 0.0000 -0.4743 -0.0140 0.0002 0.0000 -0.2451 -0.0220 -0.0012 -0.0001 0.0256 -0.0057 0.0000 0.0002 0.8441 -0.0007 -0.0033 0.0008 -0.0004 0.0000 0.0220 -0.0039 0.0010 -0.0017 -0.0055 0.0013 -0.0208 -0.0055 ( 60.44%) -0.7774* H 17 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0018 0.0003 0.0053 -0.0011 -0.0250 35. (0.01039) BD*( 1) C 2- H 18 ( 38.67%) 0.6218* C 2 s( 23.59%)p 3.24( 76.34%)d 0.00( 0.06%) 0.0000 -0.4857 -0.0034 0.0043 -0.0002 0.8466 0.0128 -0.0078 -0.0007 0.2126 0.0016 -0.0024 -0.0002 -0.0331 -0.0135 -0.0029 -0.0001 -0.0097 -0.0021 0.0041 -0.0004 0.0012 -0.0004 -0.0184 -0.0041 0.0129 0.0015 ( 61.33%) -0.7831* H 18 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0007 0.0005 -0.0250 -0.0065 -0.0005 36. (0.01164) BD*( 1) C 3- C 4 ( 52.25%) 0.7228* C 3 s( 25.97%)p 2.85( 73.89%)d 0.01( 0.14%) 0.0000 -0.5093 0.0149 -0.0014 0.0002 -0.8452 0.0129 -0.0083 -0.0004 -0.0689 0.0295 0.0017 -0.0017 -0.1370 -0.0005 -0.0021 0.0005 0.0048 -0.0045 -0.0091 0.0002 -0.0027 0.0019 -0.0284 -0.0009 0.0216 -0.0044 ( 47.75%) -0.6910* C 4 s( 29.03%)p 2.44( 70.83%)d 0.00( 0.14%) 0.0000 -0.5385 0.0165 -0.0074 -0.0007 0.8320 -0.0081 0.0094 0.0004 -0.0269 0.0296 0.0011 -0.0016 0.1192 0.0061 0.0009 -0.0005 -0.0133 0.0048 -0.0122 0.0012 0.0047 -0.0019 -0.0239 -0.0017 0.0205 -0.0040 37. (0.01064) BD*( 1) C 3- H 15 ( 38.54%) 0.6208* C 3 s( 23.55%)p 3.24( 76.37%)d 0.00( 0.07%) 0.0000 -0.4853 -0.0054 0.0029 -0.0002 0.2613 -0.0074 -0.0028 -0.0001 -0.6544 -0.0077 0.0052 0.0007 0.5165 0.0175 -0.0022 -0.0004 0.0056 0.0036 -0.0067 -0.0011 0.0224 0.0021 0.0111 0.0021 -0.0018 -0.0002 ( 61.46%) -0.7840* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0008 0.0004 -0.0085 0.0191 -0.0139 38. (0.01359) BD*( 1) C 3- H 16 ( 38.95%) 0.6241* C 3 s( 22.36%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0000 -0.4726 -0.0143 0.0016 -0.0001 0.4165 -0.0083 -0.0031 0.0010 -0.0916 0.0143 0.0016 -0.0002 -0.7701 -0.0152 0.0034 -0.0002 -0.0019 0.0028 0.0163 0.0041 0.0001 -0.0030 -0.0026 -0.0013 -0.0255 0.0009 ( 61.05%) -0.7813* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0003 -0.0122 0.0030 0.0219 39. (0.03024) BD*( 1) C 4- C 5 ( 51.39%) 0.7169* C 4 s( 19.95%)p 4.00( 79.87%)d 0.01( 0.19%) 0.0000 0.4464 0.0121 0.0051 -0.0003 0.2348 0.0012 0.0095 -0.0010 -0.8412 -0.0163 -0.0078 0.0024 0.1875 -0.0187 -0.0001 0.0012 -0.0215 0.0026 -0.0025 0.0026 0.0023 -0.0043 -0.0264 0.0023 -0.0249 0.0054 ( 48.61%) -0.6972* C 5 s( 14.42%)p 5.92( 85.31%)d 0.02( 0.27%) 0.0000 0.3795 0.0106 0.0042 -0.0003 -0.2759 0.0007 0.0031 -0.0004 0.8805 -0.0005 0.0033 -0.0022 -0.0250 0.0324 -0.0034 0.0011 0.0019 -0.0026 0.0004 0.0013 -0.0372 0.0107 -0.0306 -0.0005 -0.0164 0.0016 40. (0.01498) BD*( 1) C 4- H 13 ( 37.88%) 0.6154* C 4 s( 27.47%)p 2.64( 72.41%)d 0.00( 0.12%) 0.0000 -0.5240 -0.0089 0.0039 0.0008 -0.4448 -0.0011 -0.0031 0.0005 -0.2511 0.0243 0.0048 -0.0022 0.6800 0.0108 -0.0033 0.0008 0.0009 -0.0059 0.0279 0.0002 0.0081 0.0058 -0.0043 0.0010 -0.0161 -0.0003 ( 62.12%) -0.7882* H 13 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0014 0.0001 0.0094 0.0206 -0.0248 41. (0.00959) BD*( 1) C 4- H 14 ( 37.32%) 0.6109* C 4 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 -0.4837 0.0024 0.0067 -0.0004 -0.2287 -0.0020 0.0043 0.0001 -0.4753 0.0095 0.0069 -0.0003 -0.6976 -0.0087 0.0069 -0.0011 -0.0081 -0.0028 -0.0164 -0.0018 -0.0137 -0.0055 0.0009 0.0011 -0.0157 -0.0018 ( 62.68%) -0.7917* H 14 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0012 0.0002 0.0089 0.0159 0.0241 42. (0.01953) BD*( 1) C 5- C 6 ( 49.68%) 0.7049* C 5 s( 30.00%)p 2.33( 69.84%)d 0.01( 0.16%) 0.0000 -0.5474 0.0185 0.0006 -0.0006 -0.6166 -0.0297 -0.0012 -0.0021 0.0586 0.0243 -0.0058 0.0020 0.5596 0.0005 0.0053 0.0030 -0.0073 0.0017 0.0336 0.0049 0.0134 -0.0042 -0.0083 -0.0060 -0.0098 -0.0007 ( 50.32%) -0.7093* C 6 s( 35.86%)p 1.79( 64.02%)d 0.00( 0.13%) 0.0000 -0.5988 0.0042 -0.0002 -0.0002 0.4770 -0.0067 0.0083 -0.0008 0.3100 0.0209 -0.0010 0.0011 -0.5621 -0.0006 -0.0062 -0.0013 -0.0021 -0.0046 0.0312 -0.0012 0.0052 0.0034 -0.0125 0.0015 -0.0091 0.0011 43. (0.02005) BD*( 1) C 5- H 12 ( 36.73%) 0.6061* C 5 s( 24.84%)p 3.02( 75.09%)d 0.00( 0.07%) 0.0000 -0.4981 -0.0129 0.0078 -0.0004 -0.2861 0.0180 0.0046 0.0008 0.1009 0.0091 -0.0018 0.0003 -0.8113 0.0111 0.0058 -0.0012 -0.0013 0.0029 -0.0177 -0.0034 -0.0069 0.0027 -0.0081 0.0018 -0.0140 -0.0073 ( 63.27%) -0.7954* H 12 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0016 0.0009 0.0099 -0.0019 0.0263 44. (0.00796) BD*( 1) C 6- C 7 ( 48.53%) 0.6966* C 6 s( 35.02%)p 1.85( 64.91%)d 0.00( 0.08%) 0.0000 0.5915 -0.0179 0.0010 0.0001 0.7544 0.0122 0.0032 -0.0007 0.2416 -0.0077 0.0023 -0.0007 0.1432 -0.0282 0.0026 -0.0005 0.0139 -0.0001 0.0091 0.0010 0.0076 -0.0037 0.0170 0.0004 -0.0108 -0.0034 ( 51.47%) -0.7175* C 7 s( 30.33%)p 2.29( 69.51%)d 0.01( 0.16%) 0.0000 0.5501 -0.0255 -0.0013 0.0001 -0.8066 0.0204 -0.0110 -0.0038 -0.1625 0.0050 -0.0043 -0.0002 -0.1324 0.0075 -0.0021 -0.0005 0.0154 0.0003 0.0123 -0.0003 0.0053 -0.0011 0.0279 0.0017 -0.0206 0.0002 45. (0.01951) BD*( 1) C 6- H 11 ( 37.69%) 0.6139* C 6 s( 27.72%)p 2.60( 72.21%)d 0.00( 0.07%) 0.0000 -0.5261 -0.0197 0.0011 0.0001 0.2204 -0.0186 0.0003 0.0002 0.1175 0.0007 -0.0022 0.0006 0.8119 -0.0087 -0.0056 0.0032 -0.0006 0.0007 -0.0157 -0.0003 -0.0026 -0.0021 -0.0049 0.0052 -0.0194 -0.0040 ( 62.31%) -0.7894* H 11 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0027 -0.0004 -0.0085 -0.0062 -0.0334 46. (0.00422) BD*( 1) C 7- H 8 ( 36.93%) 0.6077* C 7 s( 21.34%)p 3.68( 78.54%)d 0.01( 0.13%) 0.0000 -0.4619 -0.0075 0.0009 -0.0001 -0.4856 0.0102 0.0051 0.0007 0.7240 0.0126 -0.0032 -0.0007 0.1580 0.0073 0.0001 -0.0003 0.0152 0.0037 0.0044 0.0012 -0.0151 0.0020 0.0222 -0.0016 0.0163 -0.0009 ( 63.07%) -0.7941* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0000 0.0001 0.0145 -0.0170 -0.0039 47. (0.00581) BD*( 1) C 7- H 9 ( 37.48%) 0.6122* C 7 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0000 -0.4853 -0.0066 -0.0002 0.0001 -0.2925 0.0125 0.0032 0.0008 -0.6230 -0.0024 0.0027 0.0002 0.5379 0.0161 -0.0002 -0.0007 -0.0045 -0.0021 0.0064 0.0031 0.0281 0.0001 0.0084 0.0022 -0.0078 0.0010 ( 62.52%) -0.7907* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0006 0.0002 0.0089 0.0139 -0.0137 48. (0.00665) BD*( 1) C 7- H 10 ( 37.96%) 0.6161* C 7 s( 24.83%)p 3.02( 75.08%)d 0.00( 0.09%) 0.0000 -0.4982 -0.0087 -0.0015 0.0001 -0.1554 0.0204 0.0029 0.0004 -0.2438 0.0039 0.0012 0.0000 -0.8164 -0.0122 -0.0003 0.0006 0.0013 -0.0005 0.0012 -0.0042 -0.0114 -0.0016 -0.0024 0.0023 -0.0278 -0.0018 ( 62.04%) -0.7877* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0011 0.0004 0.0063 0.0054 0.0203 49. (0.00503) RY ( 1) C 1 s( 0.04%)p99.99( 95.50%)d99.99( 4.46%) 0.0000 -0.0017 0.0159 -0.0090 0.0082 0.0168 -0.3818 0.0046 -0.0393 -0.0099 0.3146 -0.0210 0.0112 -0.0223 0.8403 0.0301 0.0146 0.0001 0.0723 -0.0012 -0.0735 0.0270 -0.1198 0.0788 0.0266 0.1093 0.0032 50. (0.00186) RY ( 2) C 1 s( 1.66%)p48.32( 80.39%)d10.79( 17.95%) 0.0000 -0.0214 0.1217 -0.0369 0.0029 -0.0037 -0.0518 -0.0012 0.0305 -0.0090 0.8223 -0.0956 0.0622 -0.0074 -0.3295 0.0035 0.0484 0.0268 -0.0358 -0.0930 0.2982 -0.0621 0.0567 0.2066 0.1277 0.0590 0.1017 51. (0.00069) RY ( 3) C 1 s( 5.64%)p14.55( 82.03%)d 2.19( 12.34%) 0.0000 -0.0122 0.2137 0.1027 -0.0039 0.0152 0.7620 0.2331 -0.1686 -0.0011 0.1576 -0.0224 -0.0034 0.0136 0.2743 0.1769 -0.1566 0.1278 0.1263 0.2022 0.0143 0.1377 0.1085 -0.0056 0.1211 -0.0362 -0.0568 52. (0.00048) RY ( 4) C 1 s( 45.03%)p 0.28( 12.40%)d 0.95( 42.57%) 0.0000 0.0074 0.6310 0.2283 0.0049 0.0133 -0.0073 -0.2682 -0.0770 0.0239 -0.0684 -0.1849 0.0696 -0.0062 -0.0382 -0.0104 -0.0021 -0.1598 0.2877 -0.1692 0.0608 0.0696 -0.1424 -0.2049 -0.3454 0.2364 0.2069 53. (0.00023) RY ( 5) C 1 s( 1.69%)p40.81( 69.08%)d17.26( 29.22%) 0.0000 -0.0054 -0.0795 0.0881 -0.0532 0.0181 0.1613 -0.6116 -0.3363 -0.0053 0.1343 0.1002 0.0792 0.0154 0.0436 -0.2262 -0.2995 -0.3242 -0.3334 0.1329 -0.1208 -0.1175 -0.0785 0.0325 0.0538 -0.0661 -0.1241 54. (0.00019) RY ( 6) C 1 s( 39.34%)p 0.58( 22.69%)d 0.97( 37.96%) 0.0000 -0.0005 0.1223 0.6145 0.0298 -0.0079 -0.1912 0.0365 0.1429 -0.0070 -0.0162 0.0388 0.3383 0.0027 -0.0006 0.1609 -0.1625 0.0935 -0.0395 -0.2115 -0.0671 -0.1656 0.2014 -0.1805 0.3301 -0.2899 -0.1627 55. (0.00013) RY ( 7) C 1 s( 16.70%)p 1.41( 23.52%)d 3.58( 59.78%) 0.0000 -0.0042 0.3165 0.2315 -0.1151 -0.0204 -0.2147 0.0512 0.1040 -0.0096 0.1155 0.2893 -0.2154 -0.0026 -0.1731 0.0267 0.0333 0.1846 -0.0817 0.5938 -0.3377 0.0962 -0.1448 0.1651 -0.1471 -0.0984 -0.0396 56. (0.00011) RY ( 8) C 1 s( 3.54%)p 8.26( 29.27%)d18.96( 67.19%) 0.0000 0.0044 -0.1304 0.1305 0.0372 -0.0013 0.0451 0.1149 0.2879 0.0161 0.0700 -0.3973 0.1110 -0.0001 -0.0921 -0.0882 -0.0547 -0.3676 0.0801 -0.0336 -0.2163 0.4961 -0.2676 0.1889 0.0216 -0.0101 -0.3583 57. (0.00005) RY ( 9) C 1 s( 3.20%)p 5.87( 18.79%)d24.38( 78.01%) 58. (0.00004) RY (10) C 1 s( 1.02%)p62.18( 63.38%)d34.94( 35.61%) 59. (0.00002) RY (11) C 1 s( 12.44%)p 2.36( 29.38%)d 4.68( 58.18%) 60. (0.00002) RY (12) C 1 s( 3.82%)p 8.87( 33.87%)d16.31( 62.31%) 61. (0.00001) RY (13) C 1 s( 12.75%)p 3.49( 44.54%)d 3.35( 42.70%) 62. (0.00001) RY (14) C 1 s( 29.42%)p 0.56( 16.51%)d 1.84( 54.06%) 63. (0.00000) RY (15) C 1 s( 13.34%)p 4.22( 56.27%)d 2.28( 30.39%) 64. (0.00000) RY (16) C 1 s( 1.45%)p29.49( 42.86%)d38.31( 55.68%) 65. (0.00000) RY (17) C 1 s( 20.11%)p 0.96( 19.23%)d 3.02( 60.67%) 66. (0.00000) RY (18) C 1 s( 28.05%)p 0.58( 16.18%)d 1.99( 55.77%) 67. (0.00000) RY (19) C 1 s( 20.55%)p 1.60( 32.80%)d 2.27( 46.66%) 68. (0.00000) RY (20) C 1 s( 1.77%)p38.71( 68.55%)d16.76( 29.68%) 69. (0.00000) RY (21) C 1 s( 33.68%)p 0.34( 11.51%)d 1.63( 54.80%) 70. (0.00000) RY (22) C 1 s( 4.82%)p 6.55( 31.59%)d13.19( 63.59%) 71. (0.00347) RY ( 1) C 2 s( 3.46%)p25.76( 89.16%)d 2.13( 7.38%) 0.0000 -0.0187 0.1705 0.0717 -0.0077 -0.0315 0.8604 -0.0802 0.0613 -0.0050 0.2099 -0.0354 0.0185 0.0142 -0.2848 -0.1107 -0.0296 -0.0628 -0.0511 -0.1695 0.0517 -0.0364 0.0255 -0.0726 -0.0875 0.1159 0.0868 72. (0.00127) RY ( 2) C 2 s( 1.13%)p64.69( 72.98%)d22.95( 25.89%) 0.0000 0.0215 0.1028 0.0089 -0.0133 0.0100 -0.2932 0.0244 0.0140 0.0029 -0.1517 0.0300 -0.0059 0.0162 -0.7775 -0.1072 -0.0526 0.0995 0.0975 -0.1375 0.1861 0.0008 0.1290 0.1734 0.1640 0.0623 0.3293 73. (0.00044) RY ( 3) C 2 s( 0.24%)p99.99( 91.00%)d35.89( 8.76%) 0.0000 -0.0014 0.0342 0.0345 -0.0090 0.0059 0.2337 0.0419 -0.0768 -0.0264 -0.8454 -0.1411 0.3255 0.0018 0.0686 0.0404 -0.0127 0.0888 -0.0814 0.0605 0.0535 -0.1395 -0.2004 -0.0006 0.0764 0.0149 0.0294 74. (0.00027) RY ( 4) C 2 s( 41.12%)p 0.87( 35.79%)d 0.56( 23.08%) 0.0000 -0.0001 0.0968 0.6331 0.0328 0.0065 -0.0066 -0.2726 0.0533 -0.0114 0.0096 0.3581 0.2163 -0.0024 0.0041 -0.1240 0.3001 0.3157 0.1000 0.0858 -0.0467 0.2163 -0.0415 0.1731 -0.0910 -0.1098 -0.1134 75. (0.00024) RY ( 5) C 2 s( 14.34%)p 2.82( 40.49%)d 3.15( 45.17%) 0.0000 -0.0044 0.1317 0.3544 -0.0216 -0.0059 -0.0002 0.2351 0.0818 0.0221 0.0688 -0.4793 -0.2149 -0.0094 -0.1237 0.1042 0.1884 -0.1398 -0.2894 0.3632 -0.1053 -0.1739 0.0277 0.3858 0.0680 0.0269 -0.1421 76. (0.00016) RY ( 6) C 2 s( 0.98%)p 6.34( 6.22%)d94.65( 92.80%) 0.0000 0.0021 0.0915 0.0162 0.0341 0.0074 -0.0024 -0.0263 -0.0757 -0.0101 -0.0784 0.0691 0.1125 0.0080 0.1377 -0.1135 -0.0103 -0.0843 -0.5496 -0.2130 0.0707 0.2730 0.5935 -0.0108 0.3539 -0.0605 -0.1124 77. (0.00012) RY ( 7) C 2 s( 5.12%)p 9.00( 46.08%)d 9.53( 48.80%) 0.0000 0.0133 -0.0298 0.1925 0.1145 0.0053 -0.1267 -0.3578 0.1520 0.0139 -0.0035 -0.3118 -0.1379 0.0156 0.2349 -0.3078 0.1641 -0.0778 0.1278 -0.3838 0.3501 -0.4187 -0.0058 -0.0478 0.1291 0.0373 0.0035 78. (0.00009) RY ( 8) C 2 s( 27.49%)p 1.02( 27.92%)d 1.62( 44.59%) 79. (0.00006) RY ( 9) C 2 s( 13.29%)p 3.12( 41.41%)d 3.41( 45.30%) 80. (0.00003) RY (10) C 2 s( 1.77%)p37.96( 67.35%)d17.40( 30.87%) 81. (0.00002) RY (11) C 2 s( 0.21%)p99.99( 35.34%)d99.99( 64.45%) 82. (0.00001) RY (12) C 2 s( 28.61%)p 0.66( 18.88%)d 1.84( 52.51%) 83. (0.00000) RY (13) C 2 s( 52.80%)p 0.41( 21.64%)d 0.48( 25.56%) 84. (0.00000) RY (14) C 2 s( 14.94%)p 1.03( 15.38%)d 4.66( 69.68%) 85. (0.00000) RY (15) C 2 s( 5.55%)p 7.04( 39.09%)d 9.97( 55.36%) 86. (0.00000) RY (16) C 2 s( 20.31%)p 1.64( 33.37%)d 2.28( 46.31%) 87. (0.00000) RY (17) C 2 s( 2.75%)p13.62( 37.41%)d21.79( 59.84%) 88. (0.00000) RY (18) C 2 s( 14.08%)p 1.68( 23.72%)d 4.42( 62.21%) 89. (0.00000) RY (19) C 2 s( 3.86%)p11.91( 45.98%)d12.99( 50.15%) 90. (0.00000) RY (20) C 2 s( 10.51%)p 3.33( 34.95%)d 5.19( 54.55%) 91. (0.00000) RY (21) C 2 s( 27.03%)p 1.30( 35.05%)d 1.40( 37.92%) 92. (0.00000) RY (22) C 2 s( 10.47%)p 3.93( 41.13%)d 4.62( 48.40%) 93. (0.00410) RY ( 1) C 3 s( 2.29%)p39.49( 90.34%)d 3.22( 7.37%) 0.0000 -0.0144 0.1454 0.0379 -0.0090 0.0015 0.0344 -0.0365 -0.0086 0.0196 -0.4910 0.0682 -0.0337 -0.0288 0.8058 0.0231 0.0542 0.1168 -0.0159 -0.0766 -0.0861 0.0465 0.0960 0.0636 0.0577 0.1624 -0.0375 94. (0.00161) RY ( 2) C 3 s( 0.20%)p99.99( 81.73%)d89.48( 18.07%) 0.0000 0.0188 0.0371 0.0163 -0.0050 0.0131 -0.3850 0.0455 -0.0259 -0.0092 0.6929 -0.0155 0.0196 0.0017 0.4252 0.0670 -0.0009 -0.1282 -0.2594 0.0222 -0.2467 -0.1272 -0.0128 -0.1135 0.0525 0.0528 -0.0284 95. (0.00057) RY ( 3) C 3 s( 0.26%)p99.99( 86.72%)d49.22( 13.02%) 0.0000 0.0088 0.0349 0.0239 0.0279 -0.0141 -0.7452 -0.2333 0.2144 -0.0159 -0.3428 -0.0689 0.1323 -0.0123 -0.2168 -0.1133 0.1064 -0.0343 -0.1765 -0.0753 -0.0548 0.0373 0.1118 -0.0898 -0.2074 0.1460 0.0538 96. (0.00032) RY ( 4) C 3 s( 43.99%)p 0.72( 31.54%)d 0.56( 24.47%) 0.0000 0.0028 0.5577 0.3590 -0.0013 0.0313 0.1885 -0.3608 -0.1971 -0.0030 0.0478 -0.0294 -0.2501 0.0026 -0.1064 -0.0683 -0.1678 -0.1089 -0.2373 -0.0178 0.1631 -0.0263 0.1421 -0.2986 0.0224 0.1726 0.0962 97. (0.00027) RY ( 5) C 3 s( 12.00%)p 3.62( 43.48%)d 3.71( 44.53%) 0.0000 0.0029 0.2428 0.2469 0.0066 -0.0171 -0.1354 0.3585 0.2776 -0.0147 -0.0123 0.3990 0.0570 -0.0074 -0.0364 0.2127 0.0331 -0.2305 -0.0712 0.1172 0.3426 -0.1135 0.1224 0.3706 0.2044 -0.0145 0.2208 98. (0.00021) RY ( 6) C 3 s( 36.86%)p 0.41( 15.06%)d 1.30( 48.07%) 0.0000 -0.0023 -0.0682 0.6030 0.0176 -0.0127 -0.1235 -0.0658 0.2168 0.0075 -0.0645 0.0120 -0.2138 0.0064 0.0515 0.0591 -0.1662 -0.1624 0.3683 -0.0903 -0.1960 -0.0425 -0.3401 -0.0648 -0.0431 -0.3029 -0.2384 99. (0.00010) RY ( 7) C 3 s( 1.16%)p31.58( 36.78%)d53.27( 62.05%) 0.0000 -0.0100 0.0915 0.0266 -0.0496 -0.0107 -0.1215 0.2365 -0.1954 0.0211 -0.0041 -0.4881 -0.0057 0.0021 0.1318 -0.0193 0.0491 -0.3065 0.1142 -0.0775 0.1769 0.5264 -0.0204 -0.0147 -0.0176 -0.2549 0.3650 100. (0.00007) RY ( 8) C 3 s( 17.76%)p 0.98( 17.32%)d 3.66( 64.93%) 101. (0.00004) RY ( 9) C 3 s( 18.44%)p 0.98( 18.00%)d 3.45( 63.56%) 102. (0.00002) RY (10) C 3 s( 8.16%)p 4.40( 35.87%)d 6.86( 55.98%) 103. (0.00001) RY (11) C 3 s( 20.77%)p 0.84( 17.42%)d 2.98( 61.81%) 104. (0.00001) RY (12) C 3 s( 12.45%)p 2.63( 32.72%)d 4.41( 54.83%) 105. (0.00000) RY (13) C 3 s( 1.79%)p45.95( 82.34%)d 8.85( 15.86%) 106. (0.00000) RY (14) C 3 s( 11.40%)p 5.11( 58.27%)d 2.66( 30.34%) 107. (0.00000) RY (15) C 3 s( 1.43%)p35.55( 50.97%)d33.20( 47.60%) 108. (0.00000) RY (16) C 3 s( 6.08%)p 2.37( 14.40%)d13.07( 79.51%) 109. (0.00000) RY (17) C 3 s( 35.97%)p 0.54( 19.57%)d 1.24( 44.46%) 110. (0.00000) RY (18) C 3 s( 1.16%)p32.20( 37.37%)d52.98( 61.47%) 111. (0.00000) RY (19) C 3 s( 59.69%)p 0.37( 22.12%)d 0.30( 18.19%) 112. (0.00000) RY (20) C 3 s( 3.52%)p12.69( 44.63%)d14.75( 51.85%) 113. (0.00000) RY (21) C 3 s( 0.73%)p27.04( 19.72%)d99.99( 79.55%) 114. (0.00000) RY (22) C 3 s( 3.94%)p11.18( 44.03%)d13.21( 52.03%) 115. (0.00303) RY ( 1) C 4 s( 23.03%)p 3.11( 71.55%)d 0.24( 5.43%) 0.0000 -0.0261 0.4788 -0.0088 0.0148 -0.0123 0.2542 0.1238 0.0067 0.0150 -0.4618 0.1441 0.0055 0.0194 -0.6287 0.0137 -0.0721 -0.0295 0.0256 -0.1055 -0.0932 -0.0687 -0.1105 -0.0155 0.0111 0.1192 -0.0378 116. (0.00187) RY ( 2) C 4 s( 17.13%)p 4.18( 71.57%)d 0.66( 11.30%) 0.0000 0.0075 0.4110 0.0478 -0.0040 -0.0005 0.7074 -0.1639 -0.0278 -0.0075 0.1995 0.0660 0.0069 -0.0101 0.3767 0.0039 0.0376 0.2026 0.1541 0.0985 0.0759 0.0996 0.0045 -0.0565 -0.0604 -0.0147 0.1256 117. (0.00067) RY ( 3) C 4 s( 0.59%)p99.99( 65.42%)d57.84( 33.99%) 0.0000 -0.0196 0.0735 -0.0012 0.0094 0.0018 0.0171 0.1743 -0.0189 0.0117 -0.6036 -0.1793 -0.0443 -0.0020 0.4215 0.1957 0.0929 -0.2195 -0.2854 0.1695 0.2576 -0.2101 0.0173 -0.2111 -0.0532 -0.1211 0.0931 118. (0.00040) RY ( 4) C 4 s( 32.71%)p 1.19( 38.82%)d 0.87( 28.48%) 0.0000 0.0021 0.4796 0.3115 0.0024 0.0046 -0.4657 -0.2724 -0.0357 0.0048 -0.0144 0.2517 -0.0999 -0.0005 0.0899 -0.0792 0.0886 -0.1641 0.2033 0.1421 0.1801 -0.0295 0.0451 0.2923 0.1443 -0.1570 0.1735 119. (0.00037) RY ( 5) C 4 s( 10.49%)p 3.96( 41.58%)d 4.57( 47.93%) 0.0000 0.0144 0.3226 -0.0104 0.0232 -0.0364 -0.0911 0.4628 0.1837 0.0184 0.2846 -0.1555 -0.1693 -0.0003 0.1058 0.0244 0.1108 -0.3965 0.1056 -0.3412 0.0337 0.2918 0.0521 -0.2628 0.1255 0.0534 -0.1333 120. (0.00028) RY ( 6) C 4 s( 10.44%)p 4.49( 46.89%)d 4.09( 42.67%) 0.0000 -0.0028 0.1251 0.2965 -0.0284 -0.0007 -0.0749 -0.1020 0.0925 0.0231 0.1912 -0.5737 -0.0332 -0.0011 -0.2640 0.0543 -0.0658 0.2358 0.0834 0.0530 0.0086 -0.3142 -0.0121 -0.3688 0.0268 -0.3317 0.1252 121. (0.00013) RY ( 7) C 4 s( 28.18%)p 0.74( 20.76%)d 1.81( 51.06%) 0.0000 -0.0016 0.0487 0.5277 0.0312 0.0084 0.0304 0.0345 -0.4294 0.0009 -0.0601 -0.0349 -0.0685 0.0023 0.0344 -0.0597 0.0819 0.1313 -0.4012 -0.2199 -0.2619 0.2198 0.3163 0.0604 -0.1170 -0.0928 -0.2027 122. (0.00008) RY ( 8) C 4 s( 4.91%)p 9.46( 46.42%)d 9.91( 48.67%) 123. (0.00007) RY ( 9) C 4 s( 5.79%)p 2.36( 13.65%)d13.91( 80.56%) 124. (0.00006) RY (10) C 4 s( 3.21%)p 2.59( 8.30%)d27.57( 88.49%) 125. (0.00002) RY (11) C 4 s( 1.40%)p24.95( 34.88%)d45.57( 63.72%) 126. (0.00002) RY (12) C 4 s( 35.89%)p 0.62( 22.23%)d 1.17( 41.89%) 127. (0.00001) RY (13) C 4 s( 14.98%)p 2.22( 33.25%)d 3.46( 51.77%) 128. (0.00001) RY (14) C 4 s( 19.22%)p 2.69( 51.63%)d 1.52( 29.15%) 129. (0.00000) RY (15) C 4 s( 9.43%)p 5.68( 53.60%)d 3.92( 36.97%) 130. (0.00000) RY (16) C 4 s( 4.90%)p13.56( 66.41%)d 5.86( 28.69%) 131. (0.00000) RY (17) C 4 s( 1.94%)p21.97( 42.56%)d28.65( 55.50%) 132. (0.00000) RY (18) C 4 s( 10.58%)p 3.35( 35.40%)d 5.11( 54.02%) 133. (0.00000) RY (19) C 4 s( 28.14%)p 0.95( 26.84%)d 1.60( 45.03%) 134. (0.00000) RY (20) C 4 s( 19.29%)p 2.40( 46.29%)d 1.78( 34.42%) 135. (0.00000) RY (21) C 4 s( 5.08%)p 8.19( 41.57%)d10.51( 53.35%) 136. (0.00000) RY (22) C 4 s( 12.84%)p 1.62( 20.78%)d 5.17( 66.38%) 137. (0.00670) RY ( 1) C 5 s( 4.22%)p20.86( 87.98%)d 1.85( 7.80%) 0.0000 0.0296 0.1913 -0.0683 -0.0058 -0.0208 -0.7140 -0.1140 0.0313 0.0013 -0.0261 -0.0156 0.0056 -0.0435 -0.5898 0.0371 0.0593 -0.0478 -0.0551 0.0940 0.0218 -0.0159 0.0182 0.0862 -0.1033 -0.0290 0.2095 138. (0.00180) RY ( 2) C 5 s( 1.02%)p88.14( 89.49%)d 9.35( 9.50%) 0.0000 0.0176 -0.0248 0.0941 0.0195 -0.0237 0.5611 -0.0766 0.1008 0.0017 0.2289 0.0027 0.0246 0.0050 -0.7085 0.0910 -0.0146 0.0160 0.1276 0.1115 0.1148 -0.1094 -0.0218 -0.1527 0.1281 -0.0151 0.0199 139. (0.00106) RY ( 3) C 5 s( 33.56%)p 1.52( 51.16%)d 0.46( 15.28%) 0.0000 -0.0212 0.5725 0.0857 0.0041 0.0089 0.2160 -0.0331 -0.1140 -0.0072 -0.6417 0.0297 0.0066 0.0017 0.0072 0.1941 0.0182 0.1264 0.1004 0.0284 0.0354 -0.0590 0.0296 -0.1823 -0.2430 -0.1188 0.1179 140. (0.00081) RY ( 4) C 5 s( 23.98%)p 2.06( 49.47%)d 1.11( 26.55%) 0.0000 0.0021 0.1880 0.4520 -0.0112 0.0259 0.0172 -0.5614 -0.0937 0.0054 0.2273 -0.2592 -0.0084 -0.0127 0.2058 0.0727 0.0554 -0.0403 -0.0927 0.3185 0.1083 0.1630 0.1721 0.1781 0.1387 -0.1674 0.0834 141. (0.00060) RY ( 5) C 5 s( 34.95%)p 1.06( 37.13%)d 0.80( 27.92%) 0.0000 0.0076 0.3927 0.4419 0.0024 0.0007 -0.1372 0.2347 -0.0641 -0.0275 0.2915 0.4272 0.0730 -0.0040 0.0960 0.0731 0.0719 -0.1989 -0.0112 -0.1200 -0.0530 -0.2862 -0.0866 -0.1661 0.2461 0.2096 -0.0277 142. (0.00047) RY ( 6) C 5 s( 14.26%)p 3.62( 51.62%)d 2.39( 34.12%) 0.0000 0.0032 0.3622 -0.0880 0.0604 -0.0049 -0.0005 0.2988 -0.1043 0.0046 0.1380 -0.6193 0.0656 -0.0054 -0.0264 -0.0910 -0.0114 0.3784 0.0623 -0.1045 -0.1184 0.0040 -0.0753 0.1280 0.3107 0.2227 0.0308 143. (0.00030) RY ( 7) C 5 s( 28.30%)p 1.44( 40.84%)d 1.09( 30.86%) 0.0000 -0.0089 -0.2181 0.4815 0.0595 -0.0102 -0.0054 0.1312 0.1371 0.0174 -0.4355 -0.1369 -0.1063 0.0087 -0.1646 -0.0215 -0.3530 -0.1445 -0.2140 0.1143 -0.3130 -0.0584 -0.0768 0.2414 0.1325 0.1551 -0.1473 144. (0.00015) RY ( 8) C 5 s( 1.05%)p45.45( 47.68%)d48.87( 51.27%) 0.0000 -0.0048 0.0754 0.0681 0.0120 0.0047 0.0025 -0.0949 0.3701 -0.0143 0.1433 0.0518 0.3902 0.0140 0.0528 -0.1957 -0.3375 0.1746 0.0924 -0.2314 -0.3615 -0.1890 0.1239 0.0350 -0.1040 -0.4295 0.2048 145. (0.00014) RY ( 9) C 5 s( 5.66%)p 4.26( 24.09%)d12.42( 70.25%) 0.0000 0.0132 -0.0310 0.2270 0.0624 -0.0036 -0.0381 0.3124 0.0036 -0.0060 0.1445 -0.1915 0.0958 0.0030 -0.0613 0.1951 -0.1823 -0.0627 -0.1551 -0.2274 0.2171 0.2790 0.5701 -0.2146 -0.3382 0.0718 -0.0849 146. (0.00010) RY (10) C 5 s( 1.16%)p11.89( 13.74%)d73.60( 85.10%) 147. (0.00007) RY (11) C 5 s( 8.46%)p 2.82( 23.81%)d 8.01( 67.74%) 148. (0.00005) RY (12) C 5 s( 5.85%)p 4.58( 26.79%)d11.51( 67.36%) 149. (0.00004) RY (13) C 5 s( 3.82%)p 5.57( 21.27%)d19.61( 74.91%) 150. (0.00002) RY (14) C 5 s( 15.53%)p 1.72( 26.76%)d 3.71( 57.70%) 151. (0.00001) RY (15) C 5 s( 11.59%)p 5.87( 68.11%)d 1.75( 20.30%) 152. (0.00000) RY (16) C 5 s( 16.59%)p 1.20( 19.98%)d 3.82( 63.43%) 153. (0.00000) RY (17) C 5 s( 55.89%)p 0.29( 15.96%)d 0.50( 28.15%) 154. (0.00000) RY (18) C 5 s( 2.09%)p14.83( 31.00%)d32.02( 66.91%) 155. (0.00000) RY (19) C 5 s( 2.56%)p21.19( 54.21%)d16.90( 43.23%) 156. (0.00000) RY (20) C 5 s( 12.50%)p 4.57( 57.17%)d 2.43( 30.33%) 157. (0.00000) RY (21) C 5 s( 10.57%)p 2.38( 25.13%)d 6.08( 64.30%) 158. (0.00000) RY (22) C 5 s( 6.58%)p 5.62( 37.02%)d 8.57( 56.40%) 159. (0.00479) RY ( 1) C 6 s( 6.80%)p12.93( 87.89%)d 0.78( 5.31%) 0.0000 0.0006 0.2448 0.0891 0.0093 0.0222 0.6083 0.0327 -0.0219 -0.0045 0.2121 -0.0095 -0.0016 0.0244 0.6737 -0.0841 -0.0126 -0.0242 -0.0536 0.0632 0.0341 0.0319 0.0086 -0.0761 -0.0705 0.0411 0.1759 160. (0.00156) RY ( 2) C 6 s( 0.96%)p97.57( 93.29%)d 6.02( 5.76%) 0.0000 0.0223 0.0912 -0.0262 0.0072 0.0120 -0.7274 -0.1723 -0.0792 0.0081 -0.0638 0.0043 -0.0444 0.0044 0.5998 -0.0382 0.0147 -0.0128 -0.0214 0.1434 0.1150 0.0781 0.0107 0.0310 -0.0362 -0.0665 0.1012 161. (0.00103) RY ( 3) C 6 s( 12.52%)p 2.80( 35.08%)d 4.18( 52.40%) 0.0000 -0.0045 0.3511 0.0444 0.0024 -0.0042 0.0051 0.1602 -0.0092 0.0243 -0.4803 -0.2973 0.0527 0.0084 0.0040 -0.0332 -0.0375 0.5102 0.1327 0.1892 -0.0316 -0.3614 0.0591 -0.1681 -0.1488 0.1337 -0.0827 162. (0.00062) RY ( 4) C 6 s( 60.00%)p 0.26( 15.33%)d 0.41( 24.67%) 0.0000 -0.0004 -0.3045 0.7123 0.0002 -0.0129 -0.0924 0.2740 -0.0683 -0.0003 0.2268 0.0023 0.0752 -0.0022 0.0525 -0.0120 0.0698 0.3520 0.1262 0.0527 0.0847 0.2119 -0.0705 0.0919 -0.0066 0.1469 -0.1302 163. (0.00043) RY ( 5) C 6 s( 20.37%)p 1.42( 28.92%)d 2.49( 50.71%) 0.0000 -0.0020 0.1196 0.4351 0.0036 0.0115 0.0629 0.0445 0.0265 -0.0093 -0.4577 -0.0236 -0.0216 -0.0070 0.1112 0.1806 0.1639 -0.5247 0.1474 -0.0037 -0.1784 -0.0175 -0.1047 -0.0329 0.2076 -0.2525 -0.2429 164. (0.00034) RY ( 6) C 6 s( 5.05%)p 8.57( 43.24%)d10.25( 51.71%) 0.0000 0.0061 0.1928 0.1139 0.0172 0.0145 -0.0946 -0.4468 -0.1463 0.0029 0.3484 -0.1831 -0.0050 -0.0030 -0.0150 0.0971 0.1940 0.1040 0.2093 -0.2949 -0.5528 -0.1247 -0.0899 -0.1419 0.0417 0.1560 -0.0114 165. (0.00017) RY ( 7) C 6 s( 4.40%)p 8.51( 37.42%)d13.22( 58.18%) 0.0000 0.0088 0.1600 0.1352 0.0044 -0.0142 -0.0763 0.2054 0.0614 0.0005 0.1015 0.4883 -0.1099 0.0046 -0.1215 0.1040 0.1893 0.2040 -0.1730 0.1648 -0.2535 -0.1811 -0.0597 -0.1497 -0.0109 -0.4388 0.4091 166. (0.00016) RY ( 8) C 6 s( 32.72%)p 0.75( 24.50%)d 1.31( 42.78%) 0.0000 -0.0185 0.5534 0.1341 -0.0514 0.0116 -0.0050 -0.0820 -0.1424 0.0009 -0.0728 0.2784 0.0744 0.0010 -0.1444 0.2292 -0.2369 0.0509 0.1473 -0.2683 0.2448 0.1652 -0.0979 0.4441 -0.0387 0.1117 0.1531 167. (0.00008) RY ( 9) C 6 s( 15.58%)p 1.94( 30.28%)d 3.48( 54.14%) 168. (0.00006) RY (10) C 6 s( 17.51%)p 2.17( 38.00%)d 2.54( 44.48%) 169. (0.00004) RY (11) C 6 s( 0.65%)p94.45( 61.07%)d59.20( 38.28%) 170. (0.00002) RY (12) C 6 s( 2.45%)p15.70( 38.48%)d24.10( 59.07%) 171. (0.00001) RY (13) C 6 s( 2.74%)p14.66( 40.24%)d20.77( 57.02%) 172. (0.00000) RY (14) C 6 s( 7.20%)p 5.90( 42.50%)d 6.98( 50.30%) 173. (0.00000) RY (15) C 6 s( 2.47%)p 6.08( 15.00%)d33.46( 82.53%) 174. (0.00000) RY (16) C 6 s( 20.63%)p 2.83( 58.48%)d 1.01( 20.89%) 175. (0.00000) RY (17) C 6 s( 16.75%)p 3.22( 54.01%)d 1.75( 29.24%) 176. (0.00000) RY (18) C 6 s( 4.03%)p 0.73( 2.95%)d23.06( 93.02%) 177. (0.00000) RY (19) C 6 s( 46.69%)p 0.53( 24.76%)d 0.61( 28.55%) 178. (0.00000) RY (20) C 6 s( 2.01%)p31.61( 63.56%)d17.12( 34.43%) 179. (0.00000) RY (21) C 6 s( 8.13%)p 1.25( 10.16%)d10.05( 81.72%) 180. (0.00000) RY (22) C 6 s( 10.43%)p 5.29( 55.14%)d 3.30( 34.43%) 181. (0.00402) RY ( 1) C 7 s( 1.25%)p74.23( 92.71%)d 4.84( 6.04%) 0.0000 -0.0012 0.1117 -0.0047 0.0006 -0.0035 -0.2849 0.0190 -0.0096 0.0000 -0.0796 0.0148 -0.0035 -0.0228 0.9147 0.0359 0.0216 -0.0695 0.0183 -0.0848 0.1955 -0.0090 0.0664 -0.0002 -0.0157 0.0158 0.0695 182. (0.00115) RY ( 2) C 7 s( 8.86%)p 9.18( 81.31%)d 1.11( 9.83%) 0.0000 -0.0017 0.2974 -0.0105 -0.0081 -0.0068 -0.4001 -0.0582 0.0077 -0.0173 0.7963 -0.0633 0.0779 -0.0012 -0.0706 -0.0078 0.0033 0.2864 0.0765 -0.0360 -0.0137 -0.0248 -0.0150 0.0174 -0.0851 0.0201 0.0078 183. (0.00044) RY ( 3) C 7 s( 23.29%)p 2.65( 61.65%)d 0.65( 15.06%) 0.0000 -0.0079 0.4590 -0.1488 -0.0075 -0.0191 -0.3990 -0.2433 0.3393 0.0000 -0.4711 -0.0571 0.0831 -0.0079 -0.1692 -0.1101 0.0982 0.1801 -0.1119 0.2718 -0.0237 0.1131 -0.0074 0.1024 -0.0465 0.0035 0.0754 184. (0.00016) RY ( 4) C 7 s( 10.93%)p 1.38( 15.12%)d 6.77( 73.95%) 0.0000 -0.0010 -0.1698 0.2813 -0.0366 -0.0049 -0.2771 0.2051 -0.0714 0.0084 0.0279 -0.1382 -0.0346 0.0042 0.0685 0.0170 0.0331 -0.0943 0.0668 0.5941 -0.3880 0.0034 0.0021 -0.3485 0.2409 -0.2051 0.0326 185. (0.00006) RY ( 5) C 7 s( 12.64%)p 2.55( 32.27%)d 4.36( 55.10%) 186. (0.00004) RY ( 6) C 7 s( 6.42%)p11.46( 73.53%)d 3.13( 20.06%) 187. (0.00003) RY ( 7) C 7 s( 53.04%)p 0.63( 33.61%)d 0.25( 13.34%) 188. (0.00001) RY ( 8) C 7 s( 45.43%)p 0.68( 30.93%)d 0.52( 23.64%) 189. (0.00001) RY ( 9) C 7 s( 1.90%)p 4.30( 8.17%)d47.31( 89.93%) 190. (0.00000) RY (10) C 7 s( 30.75%)p 1.34( 41.13%)d 0.91( 28.12%) 191. (0.00000) RY (11) C 7 s( 4.59%)p 9.48( 43.52%)d11.31( 51.89%) 192. (0.00000) RY (12) C 7 s( 12.23%)p 2.38( 29.10%)d 4.80( 58.67%) 193. (0.00000) RY (13) C 7 s( 5.08%)p 8.39( 42.59%)d10.31( 52.33%) 194. (0.00000) RY (14) C 7 s( 3.13%)p 9.23( 28.90%)d21.71( 67.97%) 195. (0.00000) RY (15) C 7 s( 2.00%)p28.35( 56.61%)d20.73( 41.39%) 196. (0.00000) RY (16) C 7 s( 36.24%)p 1.22( 44.08%)d 0.54( 19.68%) 197. (0.00000) RY (17) C 7 s( 7.67%)p 4.32( 33.13%)d 7.72( 59.20%) 198. (0.00000) RY (18) C 7 s( 4.72%)p 4.52( 21.31%)d15.67( 73.97%) 199. (0.00000) RY (19) C 7 s( 22.90%)p 1.28( 29.32%)d 2.09( 47.79%) 200. (0.00000) RY (20) C 7 s( 3.81%)p12.61( 48.01%)d12.66( 48.18%) 201. (0.00000) RY (21) C 7 s( 2.30%)p 8.31( 19.14%)d34.10( 78.56%) 202. (0.00000) RY (22) C 7 s( 0.78%)p44.17( 34.39%)d83.25( 64.83%) 203. (0.00056) RY ( 1) H 8 s( 92.51%)p 0.08( 7.49%) 0.0050 0.9618 0.0070 0.2658 -0.0653 0.0035 204. (0.00011) RY ( 2) H 8 s( 40.39%)p 1.48( 59.61%) -0.0062 -0.0653 0.6322 0.3700 0.6254 0.2609 205. (0.00004) RY ( 3) H 8 s( 0.62%)p99.99( 99.38%) 206. (0.00001) RY ( 4) H 8 s( 57.92%)p 0.73( 42.08%) 207. (0.00001) RY ( 5) H 8 s( 8.61%)p10.61( 91.39%) 208. (0.00067) RY ( 1) H 9 s( 95.62%)p 0.05( 4.38%) 0.0045 0.9778 -0.0037 0.1460 0.1403 -0.0531 209. (0.00009) RY ( 2) H 9 s( 40.05%)p 1.50( 59.95%) 210. (0.00004) RY ( 3) H 9 s( 6.15%)p15.27( 93.85%) 211. (0.00002) RY ( 4) H 9 s( 45.91%)p 1.18( 54.09%) 212. (0.00001) RY ( 5) H 9 s( 12.32%)p 7.11( 87.68%) 213. (0.00079) RY ( 1) H 10 s( 96.37%)p 0.04( 3.63%) 0.0049 0.9817 -0.0051 0.1261 0.0458 0.1353 214. (0.00010) RY ( 2) H 10 s( 44.73%)p 1.24( 55.27%) 215. (0.00004) RY ( 3) H 10 s( 2.85%)p34.08( 97.15%) 216. (0.00002) RY ( 4) H 10 s( 6.61%)p14.12( 93.39%) 217. (0.00001) RY ( 5) H 10 s( 49.48%)p 1.02( 50.52%) 218. (0.00065) RY ( 1) H 11 s( 98.25%)p 0.02( 1.75%) 0.0045 0.9911 0.0147 -0.0957 0.0804 -0.0438 219. (0.00022) RY ( 2) H 11 s( 37.18%)p 1.69( 62.82%) 0.0240 -0.0909 0.6025 -0.3927 0.1797 -0.6646 220. (0.00009) RY ( 3) H 11 s( 0.21%)p99.99( 99.79%) 221. (0.00004) RY ( 4) H 11 s( 35.69%)p 1.80( 64.31%) 222. (0.00002) RY ( 5) H 11 s( 28.79%)p 2.47( 71.21%) 223. (0.00073) RY ( 1) H 12 s( 91.27%)p 0.10( 8.73%) 0.0089 0.9548 -0.0300 0.0183 0.0903 0.2807 224. (0.00019) RY ( 2) H 12 s( 63.64%)p 0.57( 36.36%) -0.0153 0.1784 0.7774 -0.3525 -0.0392 -0.4877 225. (0.00009) RY ( 3) H 12 s( 0.02%)p99.99( 99.98%) 226. (0.00007) RY ( 4) H 12 s( 4.20%)p22.79( 95.80%) 227. (0.00003) RY ( 5) H 12 s( 40.96%)p 1.44( 59.04%) 228. (0.00055) RY ( 1) H 13 s( 95.60%)p 0.05( 4.40%) 0.0038 0.9778 -0.0008 0.2066 0.0341 0.0103 229. (0.00011) RY ( 2) H 13 s( 4.66%)p20.47( 95.34%) 0.0070 0.1377 0.1660 -0.7516 0.6219 -0.0416 230. (0.00008) RY ( 3) H 13 s( 54.13%)p 0.85( 45.87%) 231. (0.00004) RY ( 4) H 13 s( 38.65%)p 1.59( 61.35%) 232. (0.00002) RY ( 5) H 13 s( 7.07%)p13.15( 92.93%) 233. (0.00038) RY ( 1) H 14 s( 96.13%)p 0.04( 3.87%) 0.0049 0.9803 -0.0143 0.1788 0.0088 0.0818 234. (0.00012) RY ( 2) H 14 s( 66.01%)p 0.51( 33.99%) -0.0072 0.0873 0.8077 -0.2319 0.3162 -0.4314 235. (0.00009) RY ( 3) H 14 s( 11.43%)p 7.75( 88.57%) 236. (0.00005) RY ( 4) H 14 s( 23.44%)p 3.27( 76.56%) 237. (0.00001) RY ( 5) H 14 s( 3.09%)p31.33( 96.91%) 238. (0.00085) RY ( 1) H 15 s( 96.81%)p 0.03( 3.19%) 0.0052 0.9839 -0.0027 -0.0543 0.1495 -0.0812 239. (0.00010) RY ( 2) H 15 s( 7.71%)p11.96( 92.29%) -0.0014 0.0261 0.2765 -0.8069 -0.5123 -0.0965 240. (0.00008) RY ( 3) H 15 s( 42.19%)p 1.37( 57.81%) 241. (0.00002) RY ( 4) H 15 s( 4.62%)p20.63( 95.38%) 242. (0.00002) RY ( 5) H 15 s( 48.73%)p 1.05( 51.27%) 243. (0.00111) RY ( 1) H 16 s( 97.88%)p 0.02( 2.12%) 0.0049 0.9893 -0.0003 -0.0764 0.0812 0.0939 244. (0.00010) RY ( 2) H 16 s( 0.20%)p99.99( 99.80%) -0.0007 -0.0057 0.0445 0.8277 0.4146 0.3755 245. (0.00008) RY ( 3) H 16 s( 44.30%)p 1.26( 55.70%) 246. (0.00003) RY ( 4) H 16 s( 32.55%)p 2.07( 67.45%) 247. (0.00002) RY ( 5) H 16 s( 25.14%)p 2.98( 74.86%) 248. (0.00112) RY ( 1) H 17 s( 98.60%)p 0.01( 1.40%) 0.0046 0.9930 0.0001 -0.0167 -0.0227 -0.1149 249. (0.00010) RY ( 2) H 17 s( 5.26%)p18.02( 94.74%) 250. (0.00008) RY ( 3) H 17 s( 13.81%)p 6.24( 86.19%) 251. (0.00003) RY ( 4) H 17 s( 26.35%)p 2.80( 73.65%) 252. (0.00002) RY ( 5) H 17 s( 56.05%)p 0.78( 43.95%) 253. (0.00090) RY ( 1) H 18 s( 97.36%)p 0.03( 2.64%) 0.0048 0.9867 -0.0032 -0.1589 -0.0273 -0.0194 254. (0.00010) RY ( 2) H 18 s( 0.19%)p99.99( 99.81%) -0.0007 -0.0104 0.0425 -0.2233 0.9711 -0.0724 255. (0.00009) RY ( 3) H 18 s( 61.26%)p 0.63( 38.74%) 256. (0.00003) RY ( 4) H 18 s( 2.46%)p39.73( 97.54%) 257. (0.00002) RY ( 5) H 18 s( 38.79%)p 1.58( 61.21%) 258. (0.00085) RY ( 1) H 19 s( 96.60%)p 0.04( 3.40%) 0.0048 0.9829 0.0017 0.0123 -0.0972 0.1561 259. (0.00012) RY ( 2) H 19 s( 3.32%)p29.16( 96.68%) -0.0059 -0.0382 0.1779 0.9173 0.2011 0.2916 260. (0.00008) RY ( 3) H 19 s( 36.88%)p 1.71( 63.12%) 261. (0.00003) RY ( 4) H 19 s( 58.17%)p 0.72( 41.83%) 262. (0.00002) RY ( 5) H 19 s( 5.11%)p18.57( 94.89%) 263. (0.00073) RY ( 1) H 20 s( 97.82%)p 0.02( 2.18%) 0.0046 0.9890 -0.0034 0.0448 -0.1359 -0.0368 264. (0.00012) RY ( 2) H 20 s( 17.84%)p 4.61( 82.16%) -0.0011 0.0355 0.4208 -0.8794 0.0171 -0.2189 265. (0.00007) RY ( 3) H 20 s( 30.95%)p 2.23( 69.05%) 266. (0.00003) RY ( 4) H 20 s( 1.73%)p56.83( 98.27%) 267. (0.00002) RY ( 5) H 20 s( 51.74%)p 0.93( 48.26%) 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 2 123.3 132.7 124.9 136.8 3.8 58.5 308.1 4.2 9. BD ( 1) C 1- C 5 78.2 30.6 77.5 28.7 2.0 100.8 213.7 3.2 12. BD ( 1) C 2- C 3 67.3 78.6 69.2 82.6 4.2 114.7 254.8 4.0 15. BD ( 1) C 3- C 4 80.8 2.6 81.1 4.8 2.2 98.0 177.8 4.9 18. BD ( 1) C 4- C 5 79.2 282.5 76.9 285.0 3.3 92.9 105.6 8.5 19. BD ( 1) C 4- H 13 142.2 41.8 142.9 30.5 6.9 -- -- -- 20. BD ( 1) C 4- H 14 36.0 56.3 37.3 63.4 4.4 -- -- -- 21. BD ( 1) C 5- C 6 134.8 12.2 132.4 356.5 11.6 44.8 210.9 13.2 22. BD ( 1) C 5- H 12 20.4 350.8 21.1 344.1 2.4 -- -- -- 23. BD ( 1) C 6- C 7 80.1 14.7 80.4 17.5 2.8 99.8 192.2 2.4 26. BD ( 1) C 7- H 9 130.0 64.4 129.0 65.0 1.1 -- -- -- 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 37. BD*( 1) C 3- H 15 1.97 0.93 0.038 8. BD ( 1) C 1- C 2 39. BD*( 1) C 4- C 5 1.10 0.70 0.025 8. BD ( 1) C 1- C 2 43. BD*( 1) C 5- H 12 1.84 0.93 0.037 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 0.89 1.37 0.031 9. BD ( 1) C 1- C 5 35. BD*( 1) C 2- H 18 1.41 0.97 0.033 9. BD ( 1) C 1- C 5 42. BD*( 1) C 5- C 6 1.05 1.02 0.029 9. BD ( 1) C 1- C 5 44. BD*( 1) C 6- C 7 2.61 0.95 0.044 9. BD ( 1) C 1- C 5 71. RY ( 1) C 2 0.60 1.40 0.026 9. BD ( 1) C 1- C 5 159. RY ( 1) C 6 1.97 1.50 0.048 10. BD ( 1) C 1- H 19 34. BD*( 1) C 2- H 17 2.32 0.87 0.040 10. BD ( 1) C 1- H 19 35. BD*( 1) C 2- H 18 0.67 0.89 0.022 10. BD ( 1) C 1- H 19 42. BD*( 1) C 5- C 6 3.25 0.93 0.049 10. BD ( 1) C 1- H 19 43. BD*( 1) C 5- H 12 0.92 0.87 0.025 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 1.66 0.85 0.033 11. BD ( 1) C 1- H 20 34. BD*( 1) C 2- H 17 0.58 0.88 0.020 11. BD ( 1) C 1- H 20 39. BD*( 1) C 4- C 5 2.57 0.65 0.036 11. BD ( 1) C 1- H 20 72. RY ( 2) C 2 0.51 1.79 0.027 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 1.92 0.93 0.038 12. BD ( 1) C 2- C 3 39. BD*( 1) C 4- C 5 0.86 0.70 0.022 12. BD ( 1) C 2- C 3 41. BD*( 1) C 4- H 14 1.86 0.93 0.037 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 0.55 1.39 0.025 12. BD ( 1) C 2- C 3 115. RY ( 1) C 4 0.90 1.55 0.033 13. BD ( 1) C 2- H 17 31. BD*( 1) C 1- H 19 2.38 0.87 0.041 13. BD ( 1) C 2- H 17 32. BD*( 1) C 1- H 20 0.57 0.87 0.020 13. BD ( 1) C 2- H 17 38. BD*( 1) C 3- H 16 2.51 0.86 0.042 14. BD ( 1) C 2- H 18 30. BD*( 1) C 1- C 5 1.94 0.83 0.036 14. BD ( 1) C 2- H 18 31. BD*( 1) C 1- H 19 0.69 0.87 0.022 14. BD ( 1) C 2- H 18 36. BD*( 1) C 3- C 4 2.15 0.82 0.037 14. BD ( 1) C 2- H 18 38. BD*( 1) C 3- H 16 0.57 0.87 0.020 15. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 0.55 0.92 0.020 15. BD ( 1) C 3- C 4 35. BD*( 1) C 2- H 18 1.62 0.97 0.035 15. BD ( 1) C 3- C 4 71. RY ( 1) C 2 0.86 1.40 0.031 16. BD ( 1) C 3- H 15 29. BD*( 1) C 1- C 2 1.83 0.85 0.035 16. BD ( 1) C 3- H 15 34. BD*( 1) C 2- H 17 0.51 0.88 0.019 16. BD ( 1) C 3- H 15 39. BD*( 1) C 4- C 5 2.23 0.65 0.034 16. BD ( 1) C 3- H 15 40. BD*( 1) C 4- H 13 0.56 0.84 0.019 16. BD ( 1) C 3- H 15 72. RY ( 2) C 2 0.55 1.79 0.028 17. BD ( 1) C 3- H 16 34. BD*( 1) C 2- H 17 2.43 0.87 0.041 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- H 18 0.54 0.89 0.019 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- H 13 2.27 0.83 0.039 17. BD ( 1) C 3- H 16 41. BD*( 1) C 4- H 14 0.82 0.87 0.024 18. BD ( 1) C 4- C 5 28. LV ( 1) C 6 95.71 0.30 0.152 18. BD ( 1) C 4- C 5 29. BD*( 1) C 1- C 2 0.65 0.83 0.021 18. BD ( 1) C 4- C 5 32. BD*( 1) C 1- H 20 1.91 0.86 0.036 18. BD ( 1) C 4- C 5 33. BD*( 1) C 2- C 3 0.66 0.83 0.021 18. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 15 1.99 0.87 0.037 18. BD ( 1) C 4- C 5 40. BD*( 1) C 4- H 13 0.83 0.82 0.023 18. BD ( 1) C 4- C 5 42. BD*( 1) C 5- C 6 1.41 0.92 0.032 18. BD ( 1) C 4- C 5 161. RY ( 3) C 6 1.57 1.89 0.049 19. BD ( 1) C 4- H 13 28. LV ( 1) C 6 31.76 0.36 0.095 19. BD ( 1) C 4- H 13 37. BD*( 1) C 3- H 15 0.52 0.92 0.020 19. BD ( 1) C 4- H 13 38. BD*( 1) C 3- H 16 1.60 0.91 0.034 19. BD ( 1) C 4- H 13 93. RY ( 1) C 3 0.92 1.36 0.032 20. BD ( 1) C 4- H 14 33. BD*( 1) C 2- C 3 1.40 0.88 0.031 20. BD ( 1) C 4- H 14 38. BD*( 1) C 3- H 16 0.81 0.90 0.024 20. BD ( 1) C 4- H 14 43. BD*( 1) C 5- H 12 0.53 0.91 0.020 20. BD ( 1) C 4- H 14 94. RY ( 2) C 3 0.66 1.55 0.029 21. BD ( 1) C 5- C 6 28. LV ( 1) C 6 5.67 0.49 0.047 21. BD ( 1) C 5- C 6 30. BD*( 1) C 1- C 5 1.37 1.01 0.033 21. BD ( 1) C 5- C 6 36. BD*( 1) C 3- C 4 0.62 1.00 0.022 21. BD ( 1) C 5- C 6 39. BD*( 1) C 4- C 5 0.65 0.82 0.021 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 13 0.50 1.01 0.020 21. BD ( 1) C 5- C 6 43. BD*( 1) C 5- H 12 0.86 1.05 0.027 21. BD ( 1) C 5- C 6 44. BD*( 1) C 6- C 7 0.76 1.05 0.025 21. BD ( 1) C 5- C 6 47. BD*( 1) C 7- H 9 1.00 1.03 0.029 21. BD ( 1) C 5- C 6 49. RY ( 1) C 1 2.07 1.51 0.050 21. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.25 1.67 0.041 21. BD ( 1) C 5- C 6 181. RY ( 1) C 7 1.90 1.40 0.046 22. BD ( 1) C 5- H 12 28. LV ( 1) C 6 0.76 0.35 0.015 22. BD ( 1) C 5- H 12 29. BD*( 1) C 1- C 2 1.11 0.88 0.028 22. BD ( 1) C 5- H 12 31. BD*( 1) C 1- H 19 0.76 0.91 0.023 22. BD ( 1) C 5- H 12 40. BD*( 1) C 4- H 13 0.95 0.87 0.026 22. BD ( 1) C 5- H 12 45. BD*( 1) C 6- H 11 3.84 0.91 0.053 22. BD ( 1) C 5- H 12 159. RY ( 1) C 6 0.55 1.45 0.025 23. BD ( 1) C 6- C 7 30. BD*( 1) C 1- C 5 2.20 0.99 0.042 23. BD ( 1) C 6- C 7 42. BD*( 1) C 5- C 6 0.76 1.09 0.026 23. BD ( 1) C 6- C 7 137. RY ( 1) C 5 2.43 1.61 0.056 24. BD ( 1) C 6- H 11 30. BD*( 1) C 1- C 5 0.62 0.91 0.021 24. BD ( 1) C 6- H 11 43. BD*( 1) C 5- H 12 3.46 0.95 0.051 24. BD ( 1) C 6- H 11 48. BD*( 1) C 7- H 10 2.24 0.93 0.041 24. BD ( 1) C 6- H 11 137. RY ( 1) C 5 1.95 1.53 0.049 24. BD ( 1) C 6- H 11 138. RY ( 2) C 5 0.70 1.57 0.030 24. BD ( 1) C 6- H 11 181. RY ( 1) C 7 1.18 1.30 0.035 25. BD ( 1) C 7- H 8 28. LV ( 1) C 6 24.23 0.33 0.080 26. BD ( 1) C 7- H 9 28. LV ( 1) C 6 4.48 0.34 0.035 26. BD ( 1) C 7- H 9 42. BD*( 1) C 5- C 6 3.30 0.96 0.050 26. BD ( 1) C 7- H 9 159. RY ( 1) C 6 0.52 1.44 0.024 27. BD ( 1) C 7- H 10 28. LV ( 1) C 6 0.80 0.34 0.015 27. BD ( 1) C 7- H 10 45. BD*( 1) C 6- H 11 3.90 0.90 0.053 27. BD ( 1) C 7- H 10 160. RY ( 2) C 6 0.94 1.36 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.19536 2. CR ( 1) C 2 1.99999 -10.18639 3. CR ( 1) C 3 1.99999 -10.19686 4. CR ( 1) C 4 1.99998 -10.24548 5. CR ( 1) C 5 1.99998 -10.24282 6. CR ( 1) C 6 1.99999 -10.29817 7. CR ( 1) C 7 1.99999 -10.20889 8. BD ( 1) C 1- C 2 1.98017 -0.53451 37(v),43(v),39(v),93(v) 9. BD ( 1) C 1- C 5 1.97227 -0.56377 44(v),159(v),35(v),42(g) 71(v) 10. BD ( 1) C 1- H 19 1.97868 -0.47961 42(v),34(v),43(v),35(v) 11. BD ( 1) C 1- H 20 1.97837 -0.48526 39(v),33(v),34(v),72(v) 12. BD ( 1) C 2- C 3 1.98038 -0.53631 32(v),41(v),115(v),39(v) 49(v) 13. BD ( 1) C 2- H 17 1.97933 -0.47586 38(v),31(v),32(v) 14. BD ( 1) C 2- H 18 1.98072 -0.47741 36(v),30(v),31(v),38(v) 15. BD ( 1) C 3- C 4 1.96062 -0.56019 35(v),71(v),33(g) 16. BD ( 1) C 3- H 15 1.97651 -0.48403 39(v),29(v),40(v),72(v) 34(v) 17. BD ( 1) C 3- H 16 1.97415 -0.47963 34(v),40(v),41(v),35(v) 18. BD ( 1) C 4- C 5 1.70627 -0.46911 28(v),37(v),32(v),161(v) 42(g),40(g),33(v),29(v) 19. BD ( 1) C 4- H 13 1.91692 -0.52414 28(r),38(v),93(v),37(v) 20. BD ( 1) C 4- H 14 1.96634 -0.51496 33(v),38(v),94(v),43(v) 21. BD ( 1) C 5- C 6 1.98213 -0.65693 28(g),49(v),181(v),30(g) 115(v),47(v),43(g),44(g) 39(g),36(v),40(v) 22. BD ( 1) C 5- H 12 1.97156 -0.51809 45(v),29(v),40(v),28(v) 31(v),159(v) 23. BD ( 1) C 6- C 7 1.98812 -0.63608 137(v),30(v),42(g) 24. BD ( 1) C 6- H 11 1.97769 -0.55599 43(v),48(v),137(v),181(v) 138(v),30(v) 25. BD ( 1) C 7- H 8 1.92025 -0.49813 28(v) 26. BD ( 1) C 7- H 9 1.96781 -0.50417 28(v),42(v),159(v) 27. BD ( 1) C 7- H 10 1.98449 -0.50762 45(v),160(v),28(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 6 0.52776 -0.16604 29. BD*( 1) C 1- C 2 0.01018 0.36143 30. BD*( 1) C 1- C 5 0.01876 0.35192 31. BD*( 1) C 1- H 19 0.01090 0.39264 32. BD*( 1) C 1- H 20 0.01000 0.39525 33. BD*( 1) C 2- C 3 0.01005 0.36402 34. BD*( 1) C 2- H 17 0.01480 0.39409 35. BD*( 1) C 2- H 18 0.01039 0.40560 36. BD*( 1) C 3- C 4 0.01164 0.34286 37. BD*( 1) C 3- H 15 0.01064 0.39915 38. BD*( 1) C 3- H 16 0.01359 0.38909 39. BD*( 1) C 4- C 5 0.03024 0.16152 40. BD*( 1) C 4- H 13 0.01498 0.35145 41. BD*( 1) C 4- H 14 0.00959 0.38905 42. BD*( 1) C 5- C 6 0.01953 0.45179 43. BD*( 1) C 5- H 12 0.02005 0.39212 44. BD*( 1) C 6- C 7 0.00796 0.38830 45. BD*( 1) C 6- H 11 0.01951 0.39059 46. BD*( 1) C 7- H 8 0.00422 0.34772 47. BD*( 1) C 7- H 9 0.00581 0.36950 48. BD*( 1) C 7- H 10 0.00665 0.37309 49. RY ( 1) C 1 0.00503 0.85020 50. RY ( 2) C 1 0.00186 1.06045 51. RY ( 3) C 1 0.00069 1.24264 52. RY ( 4) C 1 0.00048 1.72400 53. RY ( 5) C 1 0.00023 1.61870 54. RY ( 6) C 1 0.00019 2.72163 55. RY ( 7) C 1 0.00013 2.08463 56. RY ( 8) C 1 0.00011 1.68402 57. RY ( 9) C 1 0.00005 2.58817 58. RY (10) C 1 0.00004 1.85997 59. RY (11) C 1 0.00002 1.93225 60. RY (12) C 1 0.00002 2.57605 61. RY (13) C 1 0.00001 2.61188 62. RY (14) C 1 0.00001 2.39721 63. RY (15) C 1 0.00000 1.36874 64. RY (16) C 1 0.00000 2.00912 65. RY (17) C 1 0.00000 4.83681 66. RY (18) C 1 0.00000 7.91968 67. RY (19) C 1 0.00000 5.48691 68. RY (20) C 1 0.00000 3.68360 69. RY (21) C 1 0.00000 7.91014 70. RY (22) C 1 0.00000 3.33890 71. RY ( 1) C 2 0.00347 0.83920 72. RY ( 2) C 2 0.00127 1.30749 73. RY ( 3) C 2 0.00044 1.37237 74. RY ( 4) C 2 0.00027 4.44812 75. RY ( 5) C 2 0.00024 2.41820 76. RY ( 6) C 2 0.00016 3.06938 77. RY ( 7) C 2 0.00012 1.47197 78. RY ( 8) C 2 0.00009 2.30421 79. RY ( 9) C 2 0.00006 2.56731 80. RY (10) C 2 0.00003 2.38611 81. RY (11) C 2 0.00002 1.42213 82. RY (12) C 2 0.00001 3.65975 83. RY (13) C 2 0.00000 2.00606 84. RY (14) C 2 0.00000 1.84162 85. RY (15) C 2 0.00000 2.25934 86. RY (16) C 2 0.00000 5.52609 87. RY (17) C 2 0.00000 2.70434 88. RY (18) C 2 0.00000 5.72321 89. RY (19) C 2 0.00000 1.76484 90. RY (20) C 2 0.00000 4.76115 91. RY (21) C 2 0.00000 5.44327 92. RY (22) C 2 0.00000 2.36195 93. RY ( 1) C 3 0.00410 0.83726 94. RY ( 2) C 3 0.00161 1.04004 95. RY ( 3) C 3 0.00057 1.44197 96. RY ( 4) C 3 0.00032 1.64065 97. RY ( 5) C 3 0.00027 2.04224 98. RY ( 6) C 3 0.00021 4.14121 99. RY ( 7) C 3 0.00010 1.35004 100. RY ( 8) C 3 0.00007 1.95342 101. RY ( 9) C 3 0.00004 2.12898 102. RY (10) C 3 0.00002 2.74236 103. RY (11) C 3 0.00001 2.78557 104. RY (12) C 3 0.00001 1.88878 105. RY (13) C 3 0.00000 0.99507 106. RY (14) C 3 0.00000 1.98935 107. RY (15) C 3 0.00000 3.45487 108. RY (16) C 3 0.00000 3.10846 109. RY (17) C 3 0.00000 9.55302 110. RY (18) C 3 0.00000 2.61878 111. RY (19) C 3 0.00000 12.53196 112. RY (20) C 3 0.00000 2.38321 113. RY (21) C 3 0.00000 3.20116 114. RY (22) C 3 0.00000 2.39811 115. RY ( 1) C 4 0.00303 1.01513 116. RY ( 2) C 4 0.00187 0.84343 117. RY ( 3) C 4 0.00067 1.31824 118. RY ( 4) C 4 0.00040 1.57455 119. RY ( 5) C 4 0.00037 1.11810 120. RY ( 6) C 4 0.00028 2.45430 121. RY ( 7) C 4 0.00013 4.36333 122. RY ( 8) C 4 0.00008 2.26368 123. RY ( 9) C 4 0.00007 3.22875 124. RY (10) C 4 0.00006 1.64393 125. RY (11) C 4 0.00002 2.48022 126. RY (12) C 4 0.00002 3.66314 127. RY (13) C 4 0.00001 4.17918 128. RY (14) C 4 0.00001 3.60467 129. RY (15) C 4 0.00000 4.23933 130. RY (16) C 4 0.00000 1.52925 131. RY (17) C 4 0.00000 1.96459 132. RY (18) C 4 0.00000 2.41898 133. RY (19) C 4 0.00000 5.56471 134. RY (20) C 4 0.00000 4.95335 135. RY (21) C 4 0.00000 2.69825 136. RY (22) C 4 0.00000 2.75106 137. RY ( 1) C 5 0.00670 0.97106 138. RY ( 2) C 5 0.00180 1.01297 139. RY ( 3) C 5 0.00106 1.32345 140. RY ( 4) C 5 0.00081 2.33193 141. RY ( 5) C 5 0.00060 2.57031 142. RY ( 6) C 5 0.00047 1.32138 143. RY ( 7) C 5 0.00030 3.80789 144. RY ( 8) C 5 0.00015 2.76284 145. RY ( 9) C 5 0.00014 3.16956 146. RY (10) C 5 0.00010 2.60438 147. RY (11) C 5 0.00007 3.08363 148. RY (12) C 5 0.00005 2.33924 149. RY (13) C 5 0.00004 1.63458 150. RY (14) C 5 0.00002 2.71924 151. RY (15) C 5 0.00001 3.71068 152. RY (16) C 5 0.00000 3.99308 153. RY (17) C 5 0.00000 10.19958 154. RY (18) C 5 0.00000 2.01107 155. RY (19) C 5 0.00000 2.02095 156. RY (20) C 5 0.00000 4.70514 157. RY (21) C 5 0.00000 2.32783 158. RY (22) C 5 0.00000 2.06655 159. RY ( 1) C 6 0.00479 0.93430 160. RY ( 2) C 6 0.00156 0.85223 161. RY ( 3) C 6 0.00103 1.41669 162. RY ( 4) C 6 0.00062 1.85445 163. RY ( 5) C 6 0.00043 1.81071 164. RY ( 6) C 6 0.00034 2.39606 165. RY ( 7) C 6 0.00017 1.44631 166. RY ( 8) C 6 0.00016 1.79367 167. RY ( 9) C 6 0.00008 1.66286 168. RY (10) C 6 0.00006 2.19872 169. RY (11) C 6 0.00004 1.70210 170. RY (12) C 6 0.00002 2.28971 171. RY (13) C 6 0.00001 1.88875 172. RY (14) C 6 0.00000 2.49169 173. RY (15) C 6 0.00000 2.47524 174. RY (16) C 6 0.00000 6.58895 175. RY (17) C 6 0.00000 5.55372 176. RY (18) C 6 0.00000 2.16990 177. RY (19) C 6 0.00000 12.26752 178. RY (20) C 6 0.00000 3.56726 179. RY (21) C 6 0.00000 3.98531 180. RY (22) C 6 0.00000 3.34567 181. RY ( 1) C 7 0.00402 0.74773 182. RY ( 2) C 7 0.00115 0.77742 183. RY ( 3) C 7 0.00044 2.46452 184. RY ( 4) C 7 0.00016 1.48517 185. RY ( 5) C 7 0.00006 3.90791 186. RY ( 6) C 7 0.00004 1.92125 187. RY ( 7) C 7 0.00003 2.24899 188. RY ( 8) C 7 0.00001 3.42906 189. RY ( 9) C 7 0.00001 1.50728 190. RY (10) C 7 0.00000 2.86450 191. RY (11) C 7 0.00000 1.06324 192. RY (12) C 7 0.00000 2.50371 193. RY (13) C 7 0.00000 4.03313 194. RY (14) C 7 0.00000 2.39488 195. RY (15) C 7 0.00000 2.41563 196. RY (16) C 7 0.00000 6.52253 197. RY (17) C 7 0.00000 2.00969 198. RY (18) C 7 0.00000 3.63113 199. RY (19) C 7 0.00000 5.27963 200. RY (20) C 7 0.00000 2.76893 201. RY (21) C 7 0.00000 2.92077 202. RY (22) C 7 0.00000 3.49797 203. RY ( 1) H 8 0.00056 0.84140 204. RY ( 2) H 8 0.00011 2.10468 205. RY ( 3) H 8 0.00004 1.86202 206. RY ( 4) H 8 0.00001 2.05457 207. RY ( 5) H 8 0.00001 2.16861 208. RY ( 1) H 9 0.00067 0.61440 209. RY ( 2) H 9 0.00009 2.36046 210. RY ( 3) H 9 0.00004 1.99962 211. RY ( 4) H 9 0.00002 2.03893 212. RY ( 5) H 9 0.00001 2.09246 213. RY ( 1) H 10 0.00079 0.66347 214. RY ( 2) H 10 0.00010 2.45535 215. RY ( 3) H 10 0.00004 1.94834 216. RY ( 4) H 10 0.00002 2.02794 217. RY ( 5) H 10 0.00001 1.99390 218. RY ( 1) H 11 0.00065 0.69749 219. RY ( 2) H 11 0.00022 2.56478 220. RY ( 3) H 11 0.00009 2.06051 221. RY ( 4) H 11 0.00004 1.87836 222. RY ( 5) H 11 0.00002 2.01068 223. RY ( 1) H 12 0.00073 0.67846 224. RY ( 2) H 12 0.00019 2.71393 225. RY ( 3) H 12 0.00009 2.07000 226. RY ( 4) H 12 0.00007 1.95242 227. RY ( 5) H 12 0.00003 2.09812 228. RY ( 1) H 13 0.00055 0.70201 229. RY ( 2) H 13 0.00011 1.95086 230. RY ( 3) H 13 0.00008 2.28885 231. RY ( 4) H 13 0.00004 2.11772 232. RY ( 5) H 13 0.00002 2.22021 233. RY ( 1) H 14 0.00038 0.56933 234. RY ( 2) H 14 0.00012 2.37060 235. RY ( 3) H 14 0.00009 2.21649 236. RY ( 4) H 14 0.00005 2.10952 237. RY ( 5) H 14 0.00001 2.09010 238. RY ( 1) H 15 0.00085 0.53231 239. RY ( 2) H 15 0.00010 2.03887 240. RY ( 3) H 15 0.00008 2.33743 241. RY ( 4) H 15 0.00002 2.33212 242. RY ( 5) H 15 0.00002 2.18524 243. RY ( 1) H 16 0.00111 0.60283 244. RY ( 2) H 16 0.00010 1.98067 245. RY ( 3) H 16 0.00008 2.33568 246. RY ( 4) H 16 0.00003 2.34583 247. RY ( 5) H 16 0.00002 2.17070 248. RY ( 1) H 17 0.00112 0.56036 249. RY ( 2) H 17 0.00010 2.03813 250. RY ( 3) H 17 0.00008 2.12100 251. RY ( 4) H 17 0.00003 2.64425 252. RY ( 5) H 17 0.00002 2.12819 253. RY ( 1) H 18 0.00090 0.49931 254. RY ( 2) H 18 0.00010 2.01411 255. RY ( 3) H 18 0.00009 2.44865 256. RY ( 4) H 18 0.00003 2.34387 257. RY ( 5) H 18 0.00002 2.16263 258. RY ( 1) H 19 0.00085 0.63601 259. RY ( 2) H 19 0.00012 2.05503 260. RY ( 3) H 19 0.00008 2.16925 261. RY ( 4) H 19 0.00003 2.29248 262. RY ( 5) H 19 0.00002 2.38232 263. RY ( 1) H 20 0.00073 0.52679 264. RY ( 2) H 20 0.00012 2.10602 265. RY ( 3) H 20 0.00007 2.32849 266. RY ( 4) H 20 0.00003 2.38994 267. RY ( 5) H 20 0.00002 2.16629 ------------------------------- Total Lewis 53.14269 ( 98.4124%) Valence non-Lewis 0.78723 ( 1.4578%) Rydberg non-Lewis 0.07008 ( 0.1298%) ------------------------------- 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 5 12 S 6 7 S 6 11 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) 10 initial TOPO matrices: NLS = 1; NBI = 9; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 10/10 0.04882504 10 10 0 84 0 1.273 0.970 2 34/81 0.04623390 33 84 -13 133 0 0.208 0.081 3 42/189 0.04615278 37 133 -25 41 0 0.041 0.013 QPNRT(42/189): D(0)=0.05669773; D(w)=0.04615278; dbmax=0.041; dbrms=0.013 Timing(sec): search=23.70; Gram matrix=2.32; minimize=0.05; other=0.34 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 0 0 0 0 0 0 0 0 1 1 0 0 0 5. C 1 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 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 1 0 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 10.22 2 9.75 C 4- C 6, ( C 5- C 6) 3 8.95 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 8) 4 6.02 C 4- C 5, C 4- C 6, ( C 4- H 14), ( C 5- C 6) 5 5.42 C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 5- C 6) 6 4.77 C 4- C 5, ( C 5- C 6) 7 4.10 C 3- C 4, ( C 3- H 15) 8 4.05 ( C 3- C 4), C 4- C 5, C 4- C 6, ( C 5- C 6) 9 3.99 C 1- C 5, ( C 1- H 20), C 4- C 6, ( C 5- C 6) 10 3.58 C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 9) 11 2.81 C 4- C 5, ( C 5- H 12), C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 12 12 2.67 ( C 1- C 2), C 1- C 5, C 4- C 6, ( C 5- C 6) 13 2.62 C 3- C 4, ( C 3- H 16), C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 14 2.51 C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 5- C 6), ( C 5- H 12), H 13 15 2.51 C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- H 9), H 9 16 2.41 ( C 1- C 5), C 4- C 5, ( C 6- C 7), C 1 17 2.34 C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 6- H 11), ( C 7- H 10), H 11 18 1.96 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 6, ( C 5- C 6) 19 1.58 C 2- C 3, ( C 2- H 18), ( C 3- C 4), C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 5- C 6), H 18 20 1.50 C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 5- C 6), C 6- C 7, ( C 6- H 11), ( C 7- H 10), H 10 21 1.50 ( C 2- C 3), C 3- C 4 22 1.46 ( C 1- C 5), C 5- C 6, ( C 6- C 7), C 7 23 1.44 C 1- C 2, ( C 1- C 5), ( C 2- C 3), C 3- C 4 24 1.26 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 16 25 1.18 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 26 1.03 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 27 0.90 C 4- C 5, ( C 5- H 12) 28 0.79 C 2- C 3, ( C 2- H 17), ( C 3- H 16), C 4- C 6, ( C 5- C 6), H 16 29 0.77 C 4- C 5, ( C 5- H 12), C 6- C 7, ( C 6- H 11), ( C 7- H 8), H 11 30 0.71 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 4- C 6, ( C 5- C 6), H 17 31 0.64 C 4- C 6, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- H 9), C 5 32 0.63 C 1- C 5, ( C 1- H 19), C 4- C 6, ( C 5- C 6), ( C 5- C 6), C 6 33 0.63 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 17 34 0.62 C 1- C 2, ( C 1- C 5), ( C 2- H 18), C 5 35 0.61 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 20 36 0.57 C 1- C 2, ( C 1- H 19), ( C 2- H 17), C 4- C 6, ( C 5- C 6), H 19 37 0.44 ( C 2- C 3), C 3- C 4, C 4- C 5, C 4- C 6, ( C 4- H 13), ( C 4- H 14), ( C 5- C 6), H 14 38 0.30 C 1- C 2, ( C 1- C 5), ( C 2- C 3), C 4- C 5 39 0.30 ( C 3- C 4), C 4- C 5, C 4- C 6, ( C 5- C 6), ( C 7- H 8), C 3 40 0.20 ( C 1- C 2), C 2- C 3, ( C 3- H 15), H 15 41 0.16 C 2- C 3, ( C 2- H 17), ( C 3- H 16), C 4- C 6, ( C 5- C 6), H 17 42 0.13 C 2- C 3, ( C 2- H 17), ( C 3- H 16), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 16 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0241 1.0163 0.0000 0.0000 1.0106 0.0000 0.0000 0.0000 0.0000 c --- 0.9803 0.0000 0.0000 0.8968 0.0000 0.0000 0.0000 0.0000 i --- 0.0360 0.0000 0.0000 0.1137 0.0000 0.0000 0.0000 0.0000 2. C t 1.0163 0.0000 1.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9803 --- 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0360 --- 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0240 0.0030 1.0220 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9852 --- 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0388 --- 0.1107 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0220 0.0000 0.5647 0.4603 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9113 --- 0.5538 0.2184 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1107 --- 0.0109 0.2419 0.0000 0.0000 0.0000 5. C t 1.0106 0.0000 0.0000 0.5647 0.0126 1.2849 0.0000 0.0000 0.0000 c 0.8968 0.0000 0.0000 0.5538 --- 1.1719 0.0000 0.0000 0.0000 i 0.1137 0.0000 0.0000 0.0109 --- 0.1130 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.4603 1.2849 0.0325 1.1997 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.2184 1.1719 --- 1.0147 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2419 0.1130 --- 0.1850 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1997 0.0146 0.8644 0.9327 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.0147 --- 0.6385 0.6992 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1850 --- 0.2259 0.2335 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8644 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6385 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2259 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9327 0.0000 0.0251 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6992 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2335 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9616 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7299 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2316 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6978 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2280 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9301 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6833 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2468 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.8359 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6316 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9354 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6966 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2388 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2216 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 0.9356 0.9780 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7403 0.7564 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1953 0.2217 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9571 0.9442 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7376 0.7356 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2195 0.2086 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.8359 0.9354 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6316 0.6966 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2043 0.2388 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.9258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2316 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 0.0150 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 0.0311 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 0.0281 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 0.0251 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 0.0044 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 0.0020 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 0.0217 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 0.0267 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 0.0158 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 0.9589 0.9540 c 0.7420 0.7324 i 0.2168 0.2216 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 0.0160 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0061 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9397 3.3516 0.5881 7.9276 2. C 3.9540 3.4621 0.4918 7.9079 3. C 3.9474 3.3697 0.5777 7.9007 4. C 3.8183 3.0117 0.8066 7.6366 5. C 3.7904 3.3059 0.4845 7.6060 6. C 3.8707 3.1029 0.7678 7.8064 7. C 3.9584 3.0824 0.8760 7.9459 8. H 0.8644 0.6385 0.2259 1.7288 9. H 0.9327 0.6992 0.2335 1.9155 10. H 0.9616 0.7299 0.2316 1.9532 11. H 0.9258 0.6978 0.2280 1.9138 12. H 0.9301 0.6833 0.2468 1.9164 13. H 0.8359 0.6316 0.2043 1.7221 14. H 0.9354 0.6966 0.2388 1.8795 15. H 0.9571 0.7376 0.2195 1.9181 16. H 0.9442 0.7356 0.2086 1.9319 17. H 0.9356 0.7403 0.1953 1.9246 18. H 0.9780 0.7564 0.2217 1.9876 19. H 0.9589 0.7420 0.2168 1.9497 20. H 0.9540 0.7324 0.2216 1.9202 $NRTSTR STR ! Wgt=10.22%; rhoNL=1.32155; D(0)=0.07038 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 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=9.75%; rhoNL=1.35606; D(0)=0.07129 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 6 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=8.95%; rhoNL=1.45691; D(0)=0.07389 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 5 12 D 6 7 S 6 11 S 7 9 S 7 10 END END STR ! Wgt=6.02%; rhoNL=1.53899; D(0)=0.07595 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 6 S 4 13 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=5.42%; rhoNL=1.43617; D(0)=0.07337 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 6 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=4.77%; rhoNL=0.85731; D(0)=0.05670 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 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=4.10%; rhoNL=2.04870; D(0)=0.08762 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 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=4.05%; rhoNL=1.70946; D(0)=0.08004 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 S 4 5 S 4 6 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=3.99%; rhoNL=2.07908; D(0)=0.08826 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 6 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=3.58%; rhoNL=1.55620; D(0)=0.07637 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 5 12 D 6 7 S 6 11 S 7 8 S 7 10 END END STR ! Wgt=2.81%; rhoNL=3.29798; D(0)=0.11116 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 13 S 4 14 D 5 6 D 6 7 S 7 9 S 7 10 END END STR ! Wgt=2.67%; rhoNL=2.29113; D(0)=0.09265 BOND D 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 6 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.62%; rhoNL=2.91416; D(0)=0.10449 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 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.51%; rhoNL=2.67043; D(0)=0.10003 LONE 13 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 6 S 4 14 S 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.51%; rhoNL=2.76488; D(0)=0.10178 LONE 9 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 12 D 6 7 S 6 11 S 7 8 S 7 10 END END STR ! Wgt=2.41%; rhoNL=2.74098; D(0)=0.10134 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 S 4 5 S 4 13 S 4 14 D 5 6 S 5 12 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=2.34%; rhoNL=3.29128; D(0)=0.11104 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 6 S 4 14 S 5 6 S 5 12 D 6 7 S 7 8 S 7 9 END END STR ! Wgt=1.96%; rhoNL=2.68754; D(0)=0.10035 BOND S 1 5 S 1 19 S 1 20 D 2 3 S 2 17 S 2 18 S 3 15 S 3 16 S 4 5 S 4 6 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.58%; rhoNL=3.34542; D(0)=0.11195 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 S 4 5 S 4 6 S 4 14 S 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.50%; rhoNL=3.29141; D(0)=0.11105 LONE 10 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 6 S 4 14 S 5 6 S 5 12 D 6 7 S 7 8 S 7 9 END END STR ! Wgt=1.50%; rhoNL=2.26452; D(0)=0.09211 BOND S 1 2 S 1 5 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.46%; rhoNL=3.17381; D(0)=0.10904 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 S 4 13 S 4 14 T 5 6 S 5 12 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.44%; rhoNL=3.21693; D(0)=0.10978 BOND D 1 2 S 1 19 S 1 20 S 2 17 S 2 18 D 3 4 S 3 15 S 3 16 S 4 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.26%; rhoNL=3.18313; D(0)=0.10920 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 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.18%; rhoNL=3.17462; D(0)=0.10906 LONE 17 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 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END STR ! Wgt=1.03%; rhoNL=3.19431; D(0)=0.10940 LONE 19 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 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 END END $END NBO analysis completed in 28.58 CPU seconds (29 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-13362/557330/Gau-16069.EUF" Read unf file /scratch/webmo-13362/557330/Gau-16069.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) 1-cyclopentylethylium 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= -274.434868124 dipole= 1.331903988447 0.144998761976 -0.127283573357 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-cyclopentylethylium\ \1,1\C\C,1,1.533642059\C,2,1.530021088,1,103.9410681\C,3,1.535564766,2 ,106.4140107,1,42.45073264,0\C,4,1.702724913,3,101.3802177,2,-30.30167 048,0\C,5,1.402592728,4,82.68790349,3,128.3155272,0\C,6,1.468881196,5, 125.2208985,4,94.95048681,0\H,7,1.10070897,6,104.5444115,5,106.849591, 0\H,7,1.09050333,6,112.1844146,5,-138.6969092,0\H,7,1.087930529,6,113. 3668465,5,-10.99912006,0\H,6,1.086942382,5,117.8434365,4,-87.45515397, 0\H,5,1.084714427,4,107.578401,3,-117.1749489,0\H,4,1.096593409,3,110. 0640137,2,93.31648479,0\H,4,1.085684585,3,118.2118783,2,-143.6050947,0 \H,3,1.08970559,2,113.2361688,1,164.0152729,0\H,3,1.092006272,2,110.11 20424,1,-74.41968616,0\H,2,1.093045059,1,110.8121067,5,82.15794971,0\H ,2,1.089765592,1,112.2672878,5,-157.9489467,0\H,1,1.090343332,2,110.48 8685,3,80.82156738,0\H,1,1.09053765,2,113.2747991,3,-158.3499787,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-274.4348681\RMSD=8.224e-09\Dipole =0.4836075,1.105683,-0.5956365\Quadrupole=-2.114154,2.8699319,-0.75577 79,1.2420594,-0.7140657,-3.3206576\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 15 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.9 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:34:16 2021.