Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557328/Gau-4768.inp" -scrdir="/scratch/webmo-13362/557328/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4769. 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) 4-methylcyclohexylium ------------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43585 B2 1.43585 B3 1.52833 B4 1.53599 B5 1.52833 B6 1.09082 B7 1.09402 B8 1.09732 B9 1.52853 B10 1.09227 B11 1.09227 B12 1.09365 B13 1.09402 B14 1.09082 B15 1.11615 B16 1.09935 B17 1.08808 B18 1.11615 B19 1.09935 A1 124.18244 A2 117.08309 A3 112.38061 A4 117.08309 A5 108.91239 A6 108.60524 A7 108.00397 A8 111.31388 A9 110.95476 A10 110.95476 A11 110.92467 A12 108.60524 A13 108.91239 A14 100.44783 A15 109.24346 A16 117.82081 A17 100.44783 A18 109.24346 D1 10.90487 D2 -33.05527 D3 -10.90487 D4 155.88826 D5 -88.27619 D6 62.78149 D7 -178.75633 D8 -178.44786 D9 -58.41748 D10 61.56733 D11 88.27619 D12 -155.88826 D13 -111.02705 D14 144.44222 D15 174.03128 D16 111.02705 D17 -144.44222 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 1.435850 3 6 0 1.187811 0.000000 2.242554 4 6 0 2.514136 0.257425 1.528133 5 6 0 2.526224 -0.302243 0.097788 6 6 0 1.336176 0.257425 -0.695823 7 1 0 1.303947 -0.178098 -1.695404 8 1 0 1.459216 1.336560 -0.826965 9 1 0 2.410827 -1.391766 0.158910 10 6 0 3.851164 -0.004867 -0.603992 11 1 0 4.690948 -0.428910 -0.049010 12 1 0 3.863869 -0.428910 -1.610511 13 1 0 4.014102 1.073125 -0.690295 14 1 0 2.691752 1.336560 1.500027 15 1 0 3.322935 -0.178098 2.116388 16 1 0 1.133976 -1.024557 2.682080 17 1 0 1.013147 0.603580 3.144641 18 1 0 -0.958740 -0.082802 1.943665 19 1 0 -0.393846 -1.024557 -0.202403 20 1 0 -0.844386 0.603580 -0.362328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435850 0.000000 3 C 2.537704 1.435850 0.000000 4 C 2.953360 2.528965 1.528333 0.000000 5 C 2.546119 2.874643 2.546119 1.535989 0.000000 6 C 1.528333 2.528965 2.953360 2.516658 1.535989 7 H 2.146251 3.396579 3.943693 3.470652 2.173686 8 H 2.144662 3.006000 3.358869 2.797119 2.163181 9 H 2.788253 3.062626 2.788253 2.145990 1.097320 10 C 3.898242 4.358032 3.898242 2.530295 1.528526 11 H 4.710770 4.939004 4.207991 2.774336 2.173389 12 H 4.207991 4.939004 4.710770 3.484812 2.173389 13 H 4.212021 4.667452 4.212021 2.799409 2.174050 14 H 3.358869 3.006000 2.144662 1.094016 2.163181 15 H 3.943693 3.396579 2.146251 1.090817 2.173686 16 H 3.086935 1.971980 1.116153 2.209052 3.023021 17 H 3.358503 2.076233 1.099354 2.232911 3.520403 18 H 2.168841 1.088078 2.168841 3.514155 3.949733 19 H 1.116153 1.971980 3.086935 3.618644 3.023021 20 H 1.099354 2.076233 3.358503 3.869539 3.520403 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.094016 1.752850 0.000000 9 H 2.145990 2.477227 3.053077 0.000000 10 C 2.530295 2.776599 2.751464 2.140111 0.000000 11 H 3.484812 3.774294 3.763800 2.483802 1.092270 12 H 2.774336 2.573580 3.084345 2.483802 1.092270 13 H 2.799409 3.149721 2.572066 3.060609 1.093647 14 H 2.797119 3.798812 2.633256 3.053077 2.751464 15 H 3.470652 4.313476 3.798812 2.477227 2.776599 16 H 3.618644 4.461810 4.241939 2.851592 4.384192 17 H 3.869539 4.911377 4.063237 3.853506 4.740970 18 H 3.514155 4.286217 3.941763 4.031466 5.443510 19 H 2.209052 2.414134 3.065744 2.851592 4.384192 20 H 2.232911 2.646403 2.461652 3.853506 4.740970 11 12 13 14 15 11 H 0.000000 12 H 1.767016 0.000000 13 H 1.767901 1.767901 0.000000 14 H 3.084345 3.763800 2.572066 0.000000 15 H 2.573580 3.774294 3.149721 1.752850 0.000000 16 H 4.523902 5.121860 4.905946 3.065744 2.414134 17 H 4.979122 5.639514 4.892131 2.461652 2.646403 18 H 6.000792 6.000792 5.744830 3.941763 4.286217 19 H 5.121860 4.523902 4.905946 4.241939 4.461810 20 H 5.639514 4.979122 4.892131 4.063237 4.911377 16 17 18 19 20 16 H 0.000000 17 H 1.696877 0.000000 18 H 2.410729 2.408693 0.000000 19 H 3.264120 3.979091 2.410729 0.000000 20 H 3.979091 3.968534 2.408693 1.696877 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180123 -1.211917 1.268852 2 6 0 0.293326 -1.874386 -0.000000 3 6 0 0.180123 -1.211917 -1.268852 4 6 0 0.180123 0.316380 -1.258329 5 6 0 -0.486117 0.892569 0.000000 6 6 0 0.180123 0.316380 1.258329 7 1 0 -0.323187 0.676132 2.156738 8 1 0 1.215186 0.665831 1.316628 9 1 0 -1.538077 0.580332 0.000000 10 6 0 -0.445533 2.420556 0.000000 11 1 0 -0.944763 2.824583 -0.883508 12 1 0 -0.944763 2.824583 0.883508 13 1 0 0.585999 2.783881 0.000000 14 1 0 1.215186 0.665831 -1.316628 15 1 0 -0.323187 0.676132 -2.156738 16 1 0 -0.787129 -1.634174 -1.632060 17 1 0 0.872199 -1.678598 -1.984267 18 1 0 0.394450 -2.957755 -0.000000 19 1 0 -0.787129 -1.634174 1.632060 20 1 0 0.872199 -1.678598 1.984267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193190 2.2559343 1.6003292 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 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 **** 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 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 **** 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 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 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 318.1633651088 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+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 0.180123 -1.211917 1.268852 2 C 2 1.9255 1.100 0.293326 -1.874386 -0.000000 3 C 3 1.9255 1.100 0.180123 -1.211917 -1.268852 4 C 4 1.9255 1.100 0.180123 0.316380 -1.258329 5 C 5 1.9255 1.100 -0.486117 0.892569 0.000000 6 C 6 1.9255 1.100 0.180123 0.316380 1.258329 7 H 7 1.4430 1.100 -0.323187 0.676132 2.156738 8 H 8 1.4430 1.100 1.215186 0.665831 1.316628 9 H 9 1.4430 1.100 -1.538077 0.580332 0.000000 10 C 10 1.9255 1.100 -0.445533 2.420556 0.000000 11 H 11 1.4430 1.100 -0.944763 2.824583 -0.883508 12 H 12 1.4430 1.100 -0.944763 2.824583 0.883508 13 H 13 1.4430 1.100 0.585999 2.783881 0.000000 14 H 14 1.4430 1.100 1.215186 0.665831 -1.316628 15 H 15 1.4430 1.100 -0.323187 0.676132 -2.156738 16 H 16 1.4430 1.100 -0.787129 -1.634174 -1.632060 17 H 17 1.4430 1.100 0.872199 -1.678598 -1.984267 18 H 18 1.4430 1.100 0.394450 -2.957755 -0.000000 19 H 19 1.4430 1.100 -0.787129 -1.634174 1.632060 20 H 20 1.4430 1.100 0.872199 -1.678598 1.984267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.30D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 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. Initial guess 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 of the initial guess is 1-A'. 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= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1396 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1118 713. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -274.436623383 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0052 ********************************************************************** 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 -- -10.31857 -10.22904 -10.22902 -10.19207 -10.19131 Alpha occ. eigenvalues -- -10.19128 -10.16474 -0.90632 -0.81429 -0.80456 Alpha occ. eigenvalues -- -0.70721 -0.67714 -0.62047 -0.57023 -0.55058 Alpha occ. eigenvalues -- -0.49729 -0.47919 -0.46974 -0.46764 -0.43738 Alpha occ. eigenvalues -- -0.42703 -0.39962 -0.39314 -0.37587 -0.34924 Alpha occ. eigenvalues -- -0.34250 -0.34074 Alpha virt. eigenvalues -- -0.15750 -0.00727 0.01427 0.01931 0.02028 Alpha virt. eigenvalues -- 0.03701 0.04334 0.05064 0.05268 0.05391 Alpha virt. eigenvalues -- 0.06755 0.07461 0.08342 0.09202 0.09297 Alpha virt. eigenvalues -- 0.09632 0.10189 0.11582 0.12818 0.12978 Alpha virt. eigenvalues -- 0.13613 0.14289 0.14772 0.14863 0.16095 Alpha virt. eigenvalues -- 0.16644 0.17177 0.17401 0.18036 0.18419 Alpha virt. eigenvalues -- 0.19070 0.20176 0.20884 0.21278 0.21403 Alpha virt. eigenvalues -- 0.22225 0.22336 0.24644 0.24652 0.25151 Alpha virt. eigenvalues -- 0.25715 0.26718 0.27338 0.27912 0.28834 Alpha virt. eigenvalues -- 0.30019 0.30785 0.32492 0.36023 0.37623 Alpha virt. eigenvalues -- 0.39422 0.40153 0.42330 0.43720 0.44804 Alpha virt. eigenvalues -- 0.46394 0.47015 0.48545 0.49158 0.50048 Alpha virt. eigenvalues -- 0.51931 0.53465 0.53797 0.54465 0.54686 Alpha virt. eigenvalues -- 0.55049 0.57597 0.57919 0.60958 0.61128 Alpha virt. eigenvalues -- 0.62046 0.62559 0.63322 0.64598 0.65352 Alpha virt. eigenvalues -- 0.66689 0.67436 0.67940 0.68675 0.68705 Alpha virt. eigenvalues -- 0.71653 0.73188 0.73721 0.75011 0.76869 Alpha virt. eigenvalues -- 0.77649 0.78916 0.83153 0.83568 0.85423 Alpha virt. eigenvalues -- 0.86751 0.88850 0.91726 0.95354 0.96368 Alpha virt. eigenvalues -- 0.97717 1.00280 1.01866 1.07829 1.07943 Alpha virt. eigenvalues -- 1.10149 1.11730 1.14971 1.15574 1.15620 Alpha virt. eigenvalues -- 1.18950 1.22392 1.23977 1.24812 1.26487 Alpha virt. eigenvalues -- 1.26925 1.28389 1.28421 1.29975 1.32625 Alpha virt. eigenvalues -- 1.32652 1.38466 1.41550 1.42426 1.43736 Alpha virt. eigenvalues -- 1.44200 1.46402 1.48307 1.55035 1.56313 Alpha virt. eigenvalues -- 1.58483 1.69462 1.71247 1.74291 1.77499 Alpha virt. eigenvalues -- 1.79298 1.79455 1.83164 1.88967 1.90495 Alpha virt. eigenvalues -- 1.91546 1.93956 1.98889 2.01361 2.06444 Alpha virt. eigenvalues -- 2.08260 2.11696 2.11747 2.12762 2.16497 Alpha virt. eigenvalues -- 2.21687 2.23200 2.24922 2.26775 2.26878 Alpha virt. eigenvalues -- 2.30443 2.32073 2.34759 2.35761 2.38467 Alpha virt. eigenvalues -- 2.39454 2.39662 2.41931 2.42290 2.47132 Alpha virt. eigenvalues -- 2.48559 2.50034 2.57821 2.58861 2.64512 Alpha virt. eigenvalues -- 2.67396 2.67777 2.69845 2.71863 2.72949 Alpha virt. eigenvalues -- 2.75162 2.79362 2.82433 2.83024 2.84798 Alpha virt. eigenvalues -- 2.86239 2.89537 2.92555 2.97712 3.02871 Alpha virt. eigenvalues -- 3.06164 3.09658 3.18830 3.19154 3.19251 Alpha virt. eigenvalues -- 3.26378 3.28087 3.29737 3.29950 3.32194 Alpha virt. eigenvalues -- 3.33270 3.37530 3.40086 3.41024 3.42110 Alpha virt. eigenvalues -- 3.46281 3.46741 3.48549 3.48919 3.49156 Alpha virt. eigenvalues -- 3.51794 3.55065 3.56399 3.59900 3.61415 Alpha virt. eigenvalues -- 3.62035 3.65107 3.65978 3.67500 3.67506 Alpha virt. eigenvalues -- 3.72079 3.75390 3.75400 3.76506 3.82134 Alpha virt. eigenvalues -- 3.88934 3.89846 3.93526 3.97855 3.98320 Alpha virt. eigenvalues -- 4.14504 4.14743 4.22553 4.24746 4.27125 Alpha virt. eigenvalues -- 4.27272 4.37429 4.38718 4.39297 4.51155 Alpha virt. eigenvalues -- 4.56703 4.57834 4.77302 23.74488 23.84418 Alpha virt. eigenvalues -- 23.90860 23.92887 23.98283 24.07682 24.09800 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.31857 -10.22904 -10.22902 -10.19207 -10.19131 1 1 C 1S 0.00131 0.39805 0.39804 -0.00021 0.00127 2 2S 0.00111 0.32737 0.32747 -0.00016 0.00112 3 2PX 0.00005 0.00002 -0.00001 -0.00010 0.00001 4 2PY -0.00027 0.00000 -0.00000 0.00014 -0.00031 5 2PZ -0.00063 -0.00010 -0.00032 -0.00003 -0.00008 6 3S 0.00051 0.01595 0.01495 -0.00009 -0.00037 7 3PX -0.00010 -0.00032 -0.00019 0.00062 -0.00006 8 3PY 0.00055 -0.00125 -0.00123 -0.00069 0.00072 9 3PZ 0.00200 -0.00092 0.00070 0.00046 0.00044 10 4S 0.00310 -0.00807 -0.01027 -0.00227 -0.00986 11 4PX -0.00049 0.00055 0.00106 0.00035 0.00049 12 4PY 0.00237 -0.00363 -0.00317 -0.00111 -0.00074 13 4PZ 0.00116 0.00169 0.00543 0.00019 0.00292 14 5S -0.01580 -0.01401 -0.01877 -0.00404 -0.00107 15 5PX 0.00003 0.00084 0.00089 -0.00071 0.00024 16 5PY -0.00424 -0.00167 -0.00526 -0.00051 -0.00417 17 5PZ 0.00031 0.00008 -0.00082 0.00041 -0.00131 18 6D 0 -0.00007 0.00019 0.00010 -0.00005 -0.00000 19 6D+1 0.00004 0.00001 0.00006 -0.00010 0.00003 20 6D-1 -0.00002 -0.00000 -0.00010 0.00008 -0.00007 21 6D+2 -0.00003 -0.00023 -0.00005 0.00004 0.00004 22 6D-2 -0.00001 -0.00004 0.00003 0.00003 0.00004 23 7D 0 -0.00160 0.00061 -0.00137 0.00106 -0.00101 24 7D+1 0.00053 0.00024 0.00041 0.00170 -0.00024 25 7D-1 -0.00260 -0.00044 0.00019 -0.00073 0.00069 26 7D+2 0.00104 0.00263 0.00039 0.00043 -0.00117 27 7D-2 0.00006 0.00046 -0.00046 -0.00081 -0.00060 28 2 C 1S 0.56292 0.00000 -0.00194 0.00001 0.00000 29 2S 0.46339 0.00000 -0.00155 0.00002 0.00000 30 2PX -0.00007 0.00000 -0.00005 -0.00011 0.00000 31 2PY -0.00004 0.00000 0.00042 0.00009 0.00000 32 2PZ 0.00000 0.00085 0.00000 0.00000 -0.00018 33 3S 0.02001 0.00000 0.00074 -0.00024 0.00000 34 3PX -0.00023 0.00000 0.00021 0.00054 0.00000 35 3PY 0.00005 0.00000 -0.00155 -0.00058 0.00000 36 3PZ 0.00000 -0.00210 0.00000 0.00000 0.00080 37 4S -0.00495 0.00000 0.00931 0.00166 0.00000 38 4PX 0.00069 0.00000 -0.00107 0.00017 0.00000 39 4PY -0.00448 0.00000 0.00502 -0.00017 0.00000 40 4PZ 0.00000 -0.00259 0.00000 0.00000 0.00382 41 5S 0.00957 0.00000 -0.00174 0.00288 0.00000 42 5PX -0.00044 0.00000 -0.00011 0.00045 0.00000 43 5PY 0.00505 0.00000 0.00156 0.00022 0.00000 44 5PZ 0.00000 0.00124 0.00000 0.00000 -0.00528 45 6D 0 0.00042 0.00000 0.00001 -0.00003 0.00000 46 6D+1 0.00000 0.00006 0.00000 0.00000 -0.00001 47 6D-1 0.00000 0.00007 0.00000 0.00000 -0.00004 48 6D+2 -0.00075 0.00000 0.00006 0.00005 0.00000 49 6D-2 -0.00021 0.00000 0.00003 -0.00000 0.00000 50 7D 0 0.00005 0.00000 -0.00403 0.00054 0.00000 51 7D+1 0.00000 0.00058 0.00000 0.00000 -0.00050 52 7D-1 0.00000 -0.00463 0.00000 0.00000 0.00183 53 7D+2 -0.00096 0.00000 -0.00208 -0.00025 0.00000 54 7D-2 0.00004 0.00000 -0.00027 0.00066 0.00000 55 3 C 1S 0.00131 -0.39805 0.39804 -0.00021 -0.00127 56 2S 0.00111 -0.32737 0.32747 -0.00016 -0.00112 57 2PX 0.00005 -0.00002 -0.00001 -0.00010 -0.00001 58 2PY -0.00027 -0.00000 -0.00000 0.00014 0.00031 59 2PZ 0.00063 -0.00010 0.00032 0.00003 -0.00008 60 3S 0.00051 -0.01595 0.01495 -0.00009 0.00037 61 3PX -0.00010 0.00032 -0.00019 0.00062 0.00006 62 3PY 0.00055 0.00125 -0.00123 -0.00069 -0.00072 63 3PZ -0.00200 -0.00092 -0.00070 -0.00046 0.00044 64 4S 0.00310 0.00807 -0.01027 -0.00227 0.00986 65 4PX -0.00049 -0.00055 0.00106 0.00035 -0.00049 66 4PY 0.00237 0.00363 -0.00317 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262 20 H 1S -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 263 2S -0.00008 -0.00000 -0.00000 -0.00000 -0.00003 264 3S -0.00017 -0.00000 -0.00000 -0.00000 -0.00024 265 4PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 266 4PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 267 4PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 251 252 253 254 255 251 2S 0.15665 252 3S 0.01757 0.00875 253 4PX 0.00000 0.00000 0.00014 254 4PY 0.00000 0.00000 -0.00000 0.00197 255 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00022 256 19 H 1S -0.00001 -0.00006 0.00000 -0.00000 -0.00000 257 2S -0.00015 -0.00016 0.00002 -0.00001 -0.00001 258 3S -0.00020 -0.00017 0.00001 -0.00001 -0.00004 259 4PX -0.00001 -0.00001 0.00000 -0.00000 -0.00000 260 4PY -0.00000 -0.00003 -0.00000 0.00000 0.00000 261 4PZ -0.00000 -0.00002 0.00000 0.00000 0.00000 262 20 H 1S -0.00003 -0.00024 0.00000 -0.00000 -0.00000 263 2S -0.00050 -0.00106 0.00001 -0.00001 -0.00001 264 3S -0.00110 -0.00095 0.00001 -0.00003 -0.00004 265 4PX -0.00000 -0.00000 -0.00000 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populations: 1 1 1 C 1S 1.10315 2 2S 0.88527 3 2PX 0.21291 4 2PY 0.22654 5 2PZ 0.22147 6 3S 0.75979 7 3PX 0.49148 8 3PY 0.52941 9 3PZ 0.50449 10 4S 0.39355 11 4PX 0.29759 12 4PY 0.23711 13 4PZ 0.22138 14 5S 0.36003 15 5PX 0.02322 16 5PY -0.03799 17 5PZ -0.01533 18 6D 0 0.00337 19 6D+1 0.00105 20 6D-1 0.00442 21 6D+2 0.00269 22 6D-2 0.00294 23 7D 0 0.01403 24 7D+1 0.00300 25 7D-1 0.03164 26 7D+2 0.01331 27 7D-2 0.02989 28 2 C 1S 1.10388 29 2S 0.88477 30 2PX 0.07068 31 2PY 0.25961 32 2PZ 0.26605 33 3S 0.84388 34 3PX 0.18903 35 3PY 0.56350 36 3PZ 0.57801 37 4S 0.42006 38 4PX 0.14502 39 4PY 0.22190 40 4PZ 0.15157 41 5S -0.22450 42 5PX -0.01039 43 5PY 0.03027 44 5PZ -0.09559 45 6D 0 0.00496 46 6D+1 0.00245 47 6D-1 0.00484 48 6D+2 0.00232 49 6D-2 0.00042 50 7D 0 0.03492 51 7D+1 0.03763 52 7D-1 0.02293 53 7D+2 0.01243 54 7D-2 0.00242 55 3 C 1S 1.10315 56 2S 0.88527 57 2PX 0.21291 58 2PY 0.22654 59 2PZ 0.22147 60 3S 0.75979 61 3PX 0.49148 62 3PY 0.52941 63 3PZ 0.50449 64 4S 0.39355 65 4PX 0.29759 66 4PY 0.23711 67 4PZ 0.22138 68 5S 0.36003 69 5PX 0.02322 70 5PY -0.03799 71 5PZ -0.01533 72 6D 0 0.00337 73 6D+1 0.00105 74 6D-1 0.00442 75 6D+2 0.00269 76 6D-2 0.00294 77 7D 0 0.01403 78 7D+1 0.00300 79 7D-1 0.03164 80 7D+2 0.01331 81 7D-2 0.02989 82 4 C 1S 1.10320 83 2S 0.88531 84 2PX 0.22689 85 2PY 0.20255 86 2PZ 0.22323 87 3S 0.74945 88 3PX 0.50226 89 3PY 0.48317 90 3PZ 0.50804 91 4S 0.40718 92 4PX 0.29713 93 4PY 0.22102 94 4PZ 0.26222 95 5S 0.09544 96 5PX 0.00473 97 5PY -0.09571 98 5PZ 0.02398 99 6D 0 0.00353 100 6D+1 0.00243 101 6D-1 0.00207 102 6D+2 0.00416 103 6D-2 0.00173 104 7D 0 0.01824 105 7D+1 0.01012 106 7D-1 0.02052 107 7D+2 0.02046 108 7D-2 0.01787 109 5 C 1S 1.10324 110 2S 0.88552 111 2PX 0.21951 112 2PY 0.21421 113 2PZ 0.20744 114 3S 0.74591 115 3PX 0.49639 116 3PY 0.50978 117 3PZ 0.49636 118 4S 0.38841 119 4PX 0.25955 120 4PY 0.23039 121 4PZ 0.20318 122 5S -0.31016 123 5PX -0.01382 124 5PY -0.14121 125 5PZ -0.01833 126 6D 0 0.00395 127 6D+1 0.00274 128 6D-1 0.00306 129 6D+2 0.00420 130 6D-2 0.00217 131 7D 0 0.03300 132 7D+1 0.01964 133 7D-1 0.03320 134 7D+2 0.02357 135 7D-2 0.02444 136 6 C 1S 1.10320 137 2S 0.88531 138 2PX 0.22689 139 2PY 0.20255 140 2PZ 0.22323 141 3S 0.74945 142 3PX 0.50226 143 3PY 0.48317 144 3PZ 0.50804 145 4S 0.40718 146 4PX 0.29713 147 4PY 0.22102 148 4PZ 0.26222 149 5S 0.09544 150 5PX 0.00473 151 5PY -0.09571 152 5PZ 0.02398 153 6D 0 0.00353 154 6D+1 0.00243 155 6D-1 0.00207 156 6D+2 0.00416 157 6D-2 0.00173 158 7D 0 0.01824 159 7D+1 0.01012 160 7D-1 0.02052 161 7D+2 0.02046 162 7D-2 0.01787 163 7 H 1S 0.27995 164 2S 0.49856 165 3S 0.05966 166 4PX 0.00687 167 4PY 0.00578 168 4PZ 0.01277 169 8 H 1S 0.27918 170 2S 0.49548 171 3S 0.05832 172 4PX 0.01445 173 4PY 0.00537 174 4PZ 0.00492 175 9 H 1S 0.28124 176 2S 0.51413 177 3S 0.08149 178 4PX 0.01526 179 4PY 0.00522 180 4PZ 0.00440 181 10 C 1S 1.10315 182 2S 0.88541 183 2PX 0.22418 184 2PY 0.21026 185 2PZ 0.22500 186 3S 0.74671 187 3PX 0.49223 188 3PY 0.49019 189 3PZ 0.49264 190 4S 0.45296 191 4PX 0.32302 192 4PY 0.24721 193 4PZ 0.32111 194 5S 0.29811 195 5PX 0.01734 196 5PY -0.01109 197 5PZ 0.02320 198 6D 0 0.00259 199 6D+1 0.00216 200 6D-1 0.00216 201 6D+2 0.00328 202 6D-2 0.00201 203 7D 0 0.00614 204 7D+1 0.00311 205 7D-1 0.01254 206 7D+2 0.00863 207 7D-2 0.01578 208 11 H 1S 0.27944 209 2S 0.49269 210 3S 0.07139 211 4PX 0.00709 212 4PY 0.00628 213 4PZ 0.01134 214 12 H 1S 0.27944 215 2S 0.49269 216 3S 0.07139 217 4PX 0.00709 218 4PY 0.00628 219 4PZ 0.01134 220 13 H 1S 0.27917 221 2S 0.49267 222 3S 0.06720 223 4PX 0.01362 224 4PY 0.00592 225 4PZ 0.00498 226 14 H 1S 0.27918 227 2S 0.49548 228 3S 0.05832 229 4PX 0.01445 230 4PY 0.00537 231 4PZ 0.00492 232 15 H 1S 0.27995 233 2S 0.49856 234 3S 0.05966 235 4PX 0.00687 236 4PY 0.00578 237 4PZ 0.01277 238 16 H 1S 0.25525 239 2S 0.46026 240 3S 0.00658 241 4PX 0.01314 242 4PY 0.00608 243 4PZ 0.00666 244 17 H 1S 0.26585 245 2S 0.47425 246 3S 0.02121 247 4PX 0.00969 248 4PY 0.00681 249 4PZ 0.01014 250 18 H 1S 0.27385 251 2S 0.47683 252 3S 0.01468 253 4PX 0.00209 254 4PY 0.01997 255 4PZ 0.00371 256 19 H 1S 0.25525 257 2S 0.46026 258 3S 0.00658 259 4PX 0.01314 260 4PY 0.00608 261 4PZ 0.00666 262 20 H 1S 0.26585 263 2S 0.47425 264 3S 0.02121 265 4PX 0.00969 266 4PY 0.00681 267 4PZ 0.01014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.984554 0.067465 0.250673 -0.146668 0.167809 -0.273551 2 C 0.067465 4.853855 0.067465 0.142340 -0.120907 0.142340 3 C 0.250673 0.067465 5.984554 -0.273551 0.167809 -0.146668 4 C -0.146668 0.142340 -0.273551 5.592475 0.055548 -0.027594 5 C 0.167809 -0.120907 0.167809 0.055548 5.089357 0.055548 6 C -0.273551 0.142340 -0.146668 -0.027594 0.055548 5.592475 7 H -0.014249 0.005072 -0.002577 0.013079 -0.042296 0.414389 8 H -0.083750 0.014862 -0.003655 -0.007135 -0.051653 0.477247 9 H -0.026527 0.020831 -0.026527 -0.042252 0.449341 -0.042252 10 C -0.169948 0.062971 -0.169948 0.088771 0.012438 0.088771 11 H -0.000851 -0.001418 0.004155 -0.022645 -0.038651 0.026871 12 H 0.004155 -0.001418 -0.000851 0.026871 -0.038651 -0.022645 13 H -0.003352 0.001444 -0.003352 -0.029137 0.007247 -0.029137 14 H -0.003655 0.014862 -0.083750 0.477247 -0.051653 -0.007135 15 H -0.002577 0.005072 -0.014249 0.414389 -0.042296 0.013079 16 H -0.005733 -0.053570 0.431791 -0.053069 -0.007097 0.011688 17 H -0.002779 -0.020984 0.382615 -0.028348 0.011508 -0.001345 18 H -0.035017 0.397340 -0.035017 0.010540 -0.001496 0.010540 19 H 0.431791 -0.053570 -0.005733 0.011688 -0.007097 -0.053069 20 H 0.382615 -0.020984 -0.002779 -0.001345 0.011508 -0.028348 7 8 9 10 11 12 1 C -0.014249 -0.083750 -0.026527 -0.169948 -0.000851 0.004155 2 C 0.005072 0.014862 0.020831 0.062971 -0.001418 -0.001418 3 C -0.002577 -0.003655 -0.026527 -0.169948 0.004155 -0.000851 4 C 0.013079 -0.007135 -0.042252 0.088771 -0.022645 0.026871 5 C -0.042296 -0.051653 0.449341 0.012438 -0.038651 -0.038651 6 C 0.414389 0.477247 -0.042252 0.088771 0.026871 -0.022645 7 H 0.549371 -0.033882 -0.007496 -0.010520 -0.000155 0.004073 8 H -0.033882 0.535230 0.006548 0.000195 -0.000264 -0.000269 9 H -0.007496 0.006548 0.590831 -0.013821 -0.006979 -0.006979 10 C -0.010520 0.000195 -0.013821 5.478776 0.407591 0.407591 11 H -0.000155 -0.000264 -0.006979 0.407591 0.552297 -0.024397 12 H 0.004073 -0.000269 -0.006979 0.407591 -0.024397 0.552297 13 H -0.000402 0.003407 0.007097 0.427576 -0.031128 -0.031128 14 H -0.000053 0.001060 0.006548 0.000195 -0.000269 -0.000264 15 H -0.000266 -0.000053 -0.007496 -0.010520 0.004073 -0.000155 16 H 0.000097 -0.000243 0.000554 -0.001930 0.000000 0.000005 17 H 0.000068 0.000110 -0.000009 0.001519 -0.000019 0.000011 18 H -0.000168 -0.000242 -0.000214 0.000739 -0.000002 -0.000002 19 H -0.009069 0.005225 0.000554 -0.001930 0.000005 0.000000 20 H -0.001419 -0.005007 -0.000009 0.001519 0.000011 -0.000019 13 14 15 16 17 18 1 C -0.003352 -0.003655 -0.002577 -0.005733 -0.002779 -0.035017 2 C 0.001444 0.014862 0.005072 -0.053570 -0.020984 0.397340 3 C -0.003352 -0.083750 -0.014249 0.431791 0.382615 -0.035017 4 C -0.029137 0.477247 0.414389 -0.053069 -0.028348 0.010540 5 C 0.007247 -0.051653 -0.042296 -0.007097 0.011508 -0.001496 6 C -0.029137 -0.007135 0.013079 0.011688 -0.001345 0.010540 7 H -0.000402 -0.000053 -0.000266 0.000097 0.000068 -0.000168 8 H 0.003407 0.001060 -0.000053 -0.000243 0.000110 -0.000242 9 H 0.007097 0.006548 -0.007496 0.000554 -0.000009 -0.000214 10 C 0.427576 0.000195 -0.010520 -0.001930 0.001519 0.000739 11 H -0.031128 -0.000269 0.004073 0.000000 -0.000019 -0.000002 12 H -0.031128 -0.000264 -0.000155 0.000005 0.000011 -0.000002 13 H 0.541408 0.003407 -0.000402 -0.000008 0.000014 -0.000004 14 H 0.003407 0.535230 -0.033882 0.005225 -0.005007 -0.000242 15 H -0.000402 -0.033882 0.549371 -0.009069 -0.001419 -0.000168 16 H -0.000008 0.005225 -0.009069 0.446850 -0.014041 -0.000955 17 H 0.000014 -0.005007 -0.001419 -0.014041 0.470497 -0.004334 18 H -0.000004 -0.000242 -0.000168 -0.000955 -0.004334 0.455119 19 H -0.000008 -0.000243 0.000097 -0.002763 0.000240 -0.000955 20 H 0.000014 0.000110 0.000068 0.000240 -0.000339 -0.004334 19 20 1 C 0.431791 0.382615 2 C -0.053570 -0.020984 3 C -0.005733 -0.002779 4 C 0.011688 -0.001345 5 C -0.007097 0.011508 6 C -0.053069 -0.028348 7 H -0.009069 -0.001419 8 H 0.005225 -0.005007 9 H 0.000554 -0.000009 10 C -0.001930 0.001519 11 H 0.000005 0.000011 12 H 0.000000 -0.000019 13 H -0.000008 0.000014 14 H -0.000243 0.000110 15 H 0.000097 0.000068 16 H -0.002763 0.000240 17 H 0.000240 -0.000339 18 H -0.000955 -0.004334 19 H 0.446850 -0.014041 20 H -0.014041 0.470497 Mulliken charges: 1 1 C -0.520402 2 C 0.476934 3 C -0.520402 4 C -0.201201 5 C 0.373685 6 C -0.201201 7 H 0.136405 8 H 0.142271 9 H 0.098259 10 C -0.600037 11 H 0.131776 12 H 0.131776 13 H 0.136447 14 H 0.142271 15 H 0.136405 16 H 0.252028 17 H 0.212044 18 H 0.208870 19 H 0.252028 20 H 0.212044 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056330 2 C 0.685804 3 C -0.056330 4 C 0.077475 5 C 0.471945 6 C 0.077475 10 C -0.200038 Electronic spatial extent (au): = 810.2652 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5019 Y= -6.8187 Z= 0.0000 Tot= 6.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2607 YY= -27.1167 ZZ= -34.2469 XY= -1.5064 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3859 YY= 6.7581 ZZ= -0.3721 XY= -1.5064 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6854 YYY= -42.9660 ZZZ= -0.0000 XYY= 3.4036 XXY= -5.5294 XXZ= 0.0000 XZZ= 0.0080 YZZ= -12.9979 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.7530 YYYY= -555.5121 ZZZZ= -317.1104 XXXY= 47.5763 XXXZ= -0.0000 YYYX= 34.8090 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -114.4240 XXZZ= -67.2223 YYZZ= -141.9027 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 9.7998 N-N= 3.181633651088D+02 E-N=-1.260680967694D+03 KE= 2.730298785415D+02 Symmetry A' KE= 1.892082658539D+02 Symmetry A" KE= 8.382161268757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.318571 15.958109 2 O -10.229040 15.952251 3 O -10.229025 15.953461 4 O -10.192072 15.957298 5 O -10.191315 15.955023 6 O -10.191278 15.956167 7 O -10.164739 15.954705 8 O -0.906321 1.403594 9 O -0.814291 1.408385 10 O -0.804561 1.433706 11 O -0.707209 1.393464 12 O -0.677136 1.391186 13 O -0.620466 1.383344 14 O -0.570233 1.135368 15 O -0.550582 1.058301 16 O -0.497288 1.082338 17 O -0.479188 1.059896 18 O -0.469741 1.253224 19 O -0.467642 1.030001 20 O -0.437380 1.192170 21 O -0.427033 1.270696 22 O -0.399622 1.179504 23 O -0.393137 1.063117 24 O -0.375872 1.134757 25 O -0.349239 1.421403 26 O -0.342504 1.174384 27 O -0.340740 1.359090 28 V -0.157497 1.308317 29 V -0.007272 0.405677 30 V 0.014267 0.343067 31 V 0.019308 0.325236 32 V 0.020278 0.328807 33 V 0.037008 0.354726 34 V 0.043343 0.341944 35 V 0.050644 0.337285 36 V 0.052684 0.315789 37 V 0.053910 0.350865 38 V 0.067553 0.385251 39 V 0.074608 0.357866 40 V 0.083420 0.340097 41 V 0.092018 0.353580 42 V 0.092972 0.312922 43 V 0.096318 0.372880 44 V 0.101890 0.389629 45 V 0.115821 0.444004 46 V 0.128183 0.537558 47 V 0.129783 0.370280 48 V 0.136128 0.621428 49 V 0.142891 0.502882 50 V 0.147720 0.566732 51 V 0.148629 0.621495 52 V 0.160954 0.755948 53 V 0.166438 0.749743 54 V 0.171772 0.783095 55 V 0.174008 0.586133 56 V 0.180358 0.812511 57 V 0.184192 0.751845 58 V 0.190703 0.757988 59 V 0.201761 0.739972 60 V 0.208844 0.666735 61 V 0.212784 0.721173 62 V 0.214033 0.754893 63 V 0.222246 0.748068 64 V 0.223356 1.032786 65 V 0.246441 1.012853 66 V 0.246516 0.943033 67 V 0.251510 1.096412 68 V 0.257150 1.113529 69 V 0.267185 0.888030 70 V 0.273380 1.070877 71 V 0.279118 0.883703 72 V 0.288343 0.950935 73 V 0.300194 0.878010 74 V 0.307848 1.495554 75 V 0.324918 1.324970 76 V 0.360227 0.959328 77 V 0.376234 1.014732 78 V 0.394216 0.963983 79 V 0.401527 0.929820 80 V 0.423298 1.059391 81 V 0.437197 1.047517 82 V 0.448036 1.090126 83 V 0.463943 1.154884 84 V 0.470148 1.229714 85 V 0.485449 1.230408 86 V 0.491577 1.345764 87 V 0.500476 1.274743 88 V 0.519305 1.519740 89 V 0.534646 1.516776 90 V 0.537974 1.400385 91 V 0.544646 1.811076 92 V 0.546857 1.587800 93 V 0.550489 1.627108 94 V 0.575973 1.417327 95 V 0.579185 1.691134 96 V 0.609580 1.740299 97 V 0.611278 1.701109 98 V 0.620460 1.591963 99 V 0.625590 1.530265 100 V 0.633219 1.624549 101 V 0.645984 1.460666 102 V 0.653515 1.770770 103 V 0.666885 1.622401 104 V 0.674360 1.786377 105 V 0.679401 1.704417 106 V 0.686745 1.815606 107 V 0.687048 1.944936 108 V 0.716529 1.870015 109 V 0.731884 1.836764 110 V 0.737206 1.973847 111 V 0.750110 1.894621 112 V 0.768695 1.459491 113 V 0.776486 1.716928 114 V 0.789159 1.656387 115 V 0.831525 1.635536 116 V 0.835684 1.712484 117 V 0.854225 1.719520 118 V 0.867510 1.526074 119 V 0.888504 1.486459 120 V 0.917261 1.773382 121 V 0.953544 1.637312 122 V 0.963683 1.666601 123 V 0.977173 1.655731 124 V 1.002804 1.655892 125 V 1.018657 1.808147 126 V 1.078295 1.823528 127 V 1.079434 1.914812 128 V 1.101487 1.928232 129 V 1.117300 1.943069 130 V 1.149711 1.915673 131 V 1.155744 1.880627 132 V 1.156198 1.913833 133 V 1.189502 2.148647 134 V 1.223922 2.155519 135 V 1.239774 2.310485 136 V 1.248116 2.265735 137 V 1.264874 2.172112 138 V 1.269255 1.986841 139 V 1.283892 2.215180 140 V 1.284213 2.204503 141 V 1.299749 2.222781 142 V 1.326246 2.212685 143 V 1.326519 2.371100 144 V 1.384665 2.393028 145 V 1.415499 2.511335 146 V 1.424259 2.470973 147 V 1.437355 2.414124 148 V 1.442000 2.503822 149 V 1.464020 2.606347 150 V 1.483074 2.239723 151 V 1.550349 2.856903 152 V 1.563135 2.397081 153 V 1.584830 2.459898 154 V 1.694621 2.516762 155 V 1.712470 2.485389 156 V 1.742908 2.484017 157 V 1.774987 2.590180 158 V 1.792981 2.593707 159 V 1.794553 2.589065 160 V 1.831636 2.737125 161 V 1.889675 2.663073 162 V 1.904954 2.701382 163 V 1.915458 2.723585 164 V 1.939562 2.804071 165 V 1.988894 2.767812 166 V 2.013611 2.832662 167 V 2.064440 3.367994 168 V 2.082595 3.181274 169 V 2.116964 3.334238 170 V 2.117469 3.203604 171 V 2.127615 3.410728 172 V 2.164969 3.606898 173 V 2.216867 3.545849 174 V 2.231999 3.963747 175 V 2.249217 3.650582 176 V 2.267747 3.991880 177 V 2.268780 3.762039 178 V 2.304435 4.344018 179 V 2.320728 3.527926 180 V 2.347589 4.059131 181 V 2.357605 3.613974 182 V 2.384670 4.094566 183 V 2.394545 3.950832 184 V 2.396620 4.081469 185 V 2.419307 4.120154 186 V 2.422896 3.623080 187 V 2.471319 3.507085 188 V 2.485592 3.879529 189 V 2.500337 3.478235 190 V 2.578212 3.796513 191 V 2.588608 3.936585 192 V 2.645120 4.075150 193 V 2.673957 4.072870 194 V 2.677769 4.185064 195 V 2.698454 4.269896 196 V 2.718631 4.113439 197 V 2.729492 4.331817 198 V 2.751622 4.340502 199 V 2.793621 4.640803 200 V 2.824332 4.765984 201 V 2.830239 4.807184 202 V 2.847982 4.546662 203 V 2.862391 6.204574 204 V 2.895373 4.839134 205 V 2.925547 5.392524 206 V 2.977119 5.444628 207 V 3.028714 5.052258 208 V 3.061639 5.637670 209 V 3.096579 5.371410 210 V 3.188298 5.635597 211 V 3.191542 6.259836 212 V 3.192507 5.716293 213 V 3.263777 5.809726 214 V 3.280869 5.501664 215 V 3.297372 5.695592 216 V 3.299505 5.744510 217 V 3.321944 5.569999 218 V 3.332704 5.728413 219 V 3.375296 5.210426 220 V 3.400864 5.797413 221 V 3.410236 5.683803 222 V 3.421097 6.092393 223 V 3.462810 6.088030 224 V 3.467406 5.251484 225 V 3.485491 5.593900 226 V 3.489194 5.778482 227 V 3.491560 5.851953 228 V 3.517941 5.693135 229 V 3.550651 5.605422 230 V 3.563994 5.687443 231 V 3.599003 6.013712 232 V 3.614148 5.652534 233 V 3.620352 5.512439 234 V 3.651070 5.795984 235 V 3.659781 5.509503 236 V 3.675000 5.527275 237 V 3.675058 6.078843 238 V 3.720789 5.920787 239 V 3.753900 6.059395 240 V 3.753997 6.119582 241 V 3.765061 5.440375 242 V 3.821342 5.916416 243 V 3.889339 5.785795 244 V 3.898456 5.710112 245 V 3.935264 5.768482 246 V 3.978551 6.030164 247 V 3.983200 5.904304 248 V 4.145038 6.108737 249 V 4.147429 6.125753 250 V 4.225530 6.250696 251 V 4.247457 6.298095 252 V 4.271247 6.492164 253 V 4.272723 6.305732 254 V 4.374289 6.701208 255 V 4.387184 6.847834 256 V 4.392972 6.831809 257 V 4.511547 7.308518 258 V 4.567033 7.447667 259 V 4.578343 7.448592 260 V 4.773022 7.741031 261 V 23.744879 60.324230 262 V 23.844177 60.262120 263 V 23.908596 60.319514 264 V 23.928874 60.327920 265 V 23.982833 60.404838 266 V 24.076816 60.446140 267 V 24.098001 60.432606 Total kinetic energy from orbitals= 2.730298785415D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557328/Gau-4769.EIn" output file "/scratch/webmo-13362/557328/Gau-4769.EOu" message file "/scratch/webmo-13362/557328/Gau-4769.EMs" fchk file "/scratch/webmo-13362/557328/Gau-4769.EFC" mat. el file "/scratch/webmo-13362/557328/Gau-4769.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557328/Gau-4769.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) 4-methylcyclohexylium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22892 2 C 1 s Val( 2s) 1.04631 -0.21293 3 C 1 s Ryd( 3s) 0.00138 1.10457 4 C 1 s Ryd( 4s) 0.00013 7.61497 5 C 1 s Ryd( 5s) 0.00000 16.79434 6 C 1 px Val( 2p) 1.19823 -0.16625 7 C 1 px Ryd( 3p) 0.00217 0.60853 8 C 1 px Ryd( 4p) 0.00008 0.42647 9 C 1 px Ryd( 5p) 0.00003 3.17096 10 C 1 py Val( 2p) 1.12443 -0.12450 11 C 1 py Ryd( 3p) 0.00360 0.65248 12 C 1 py Ryd( 4p) 0.00025 1.06569 13 C 1 py Ryd( 5p) 0.00011 3.12636 14 C 1 pz Val( 2p) 1.13639 -0.14408 15 C 1 pz Ryd( 3p) 0.00330 0.56119 16 C 1 pz Ryd( 4p) 0.00023 0.74553 17 C 1 pz Ryd( 5p) 0.00009 3.20203 18 C 1 dxy Ryd( 3d) 0.00167 1.51460 19 C 1 dxy Ryd( 4d) 0.00013 3.30180 20 C 1 dxz Ryd( 3d) 0.00032 1.51720 21 C 1 dxz Ryd( 4d) 0.00005 3.27856 22 C 1 dyz Ryd( 3d) 0.00121 1.71179 23 C 1 dyz Ryd( 4d) 0.00028 3.45956 24 C 1 dx2y2 Ryd( 3d) 0.00123 1.66687 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.42269 26 C 1 dz2 Ryd( 3d) 0.00110 1.67480 27 C 1 dz2 Ryd( 4d) 0.00023 3.41150 28 C 2 s Cor( 1s) 1.99999 -10.31848 29 C 2 s Val( 2s) 1.03077 -0.23995 30 C 2 s Ryd( 3s) 0.00061 0.81670 31 C 2 s Ryd( 4s) 0.00035 2.21618 32 C 2 s Ryd( 5s) 0.00000 18.85013 33 C 2 px Val( 2p) 0.40694 -0.18221 34 C 2 px Ryd( 3p) 0.00031 0.43989 35 C 2 px Ryd( 4p) 0.00010 0.76941 36 C 2 px Ryd( 5p) 0.00001 2.43940 37 C 2 py Val( 2p) 1.15563 -0.12520 38 C 2 py Ryd( 3p) 0.00433 0.79058 39 C 2 py Ryd( 4p) 0.00027 0.89373 40 C 2 py Ryd( 5p) 0.00005 3.05562 41 C 2 pz Val( 2p) 0.99745 -0.07566 42 C 2 pz Ryd( 3p) 0.00184 0.62309 43 C 2 pz Ryd( 4p) 0.00030 1.25216 44 C 2 pz Ryd( 5p) 0.00004 3.04656 45 C 2 dxy Ryd( 3d) 0.00010 1.62045 46 C 2 dxy Ryd( 4d) 0.00004 2.77435 47 C 2 dxz Ryd( 3d) 0.00067 1.68460 48 C 2 dxz Ryd( 4d) 0.00004 2.88352 49 C 2 dyz Ryd( 3d) 0.00136 2.04306 50 C 2 dyz Ryd( 4d) 0.00011 3.44690 51 C 2 dx2y2 Ryd( 3d) 0.00096 1.86079 52 C 2 dx2y2 Ryd( 4d) 0.00009 3.07502 53 C 2 dz2 Ryd( 3d) 0.00102 2.09805 54 C 2 dz2 Ryd( 4d) 0.00032 3.40100 55 C 3 s Cor( 1s) 1.99999 -10.22892 56 C 3 s Val( 2s) 1.04631 -0.21293 57 C 3 s Ryd( 3s) 0.00138 1.10457 58 C 3 s Ryd( 4s) 0.00013 7.61498 59 C 3 s Ryd( 5s) 0.00000 16.79433 60 C 3 px Val( 2p) 1.19823 -0.16625 61 C 3 px Ryd( 3p) 0.00217 0.60853 62 C 3 px Ryd( 4p) 0.00008 0.42647 63 C 3 px Ryd( 5p) 0.00003 3.17096 64 C 3 py Val( 2p) 1.12443 -0.12450 65 C 3 py Ryd( 3p) 0.00360 0.65248 66 C 3 py Ryd( 4p) 0.00025 1.06569 67 C 3 py Ryd( 5p) 0.00011 3.12636 68 C 3 pz Val( 2p) 1.13639 -0.14408 69 C 3 pz Ryd( 3p) 0.00330 0.56119 70 C 3 pz Ryd( 4p) 0.00023 0.74553 71 C 3 pz Ryd( 5p) 0.00009 3.20203 72 C 3 dxy Ryd( 3d) 0.00167 1.51460 73 C 3 dxy Ryd( 4d) 0.00013 3.30180 74 C 3 dxz Ryd( 3d) 0.00032 1.51720 75 C 3 dxz Ryd( 4d) 0.00005 3.27856 76 C 3 dyz Ryd( 3d) 0.00121 1.71179 77 C 3 dyz Ryd( 4d) 0.00028 3.45956 78 C 3 dx2y2 Ryd( 3d) 0.00123 1.66687 79 C 3 dx2y2 Ryd( 4d) 0.00009 3.42269 80 C 3 dz2 Ryd( 3d) 0.00110 1.67480 81 C 3 dz2 Ryd( 4d) 0.00023 3.41150 82 C 4 s Cor( 1s) 1.99999 -10.19121 83 C 4 s Val( 2s) 1.02446 -0.16722 84 C 4 s Ryd( 3s) 0.00117 1.37656 85 C 4 s Ryd( 4s) 0.00009 8.63720 86 C 4 s Ryd( 5s) 0.00001 13.23040 87 C 4 px Val( 2p) 1.19360 -0.10384 88 C 4 px Ryd( 4p) 0.00283 0.66569 89 C 4 px Ryd( 3p) 0.00006 0.33948 90 C 4 px Ryd( 5p) 0.00003 3.35581 91 C 4 py Val( 2p) 1.01172 -0.07797 92 C 4 py Ryd( 4p) 0.00225 0.66688 93 C 4 py Ryd( 3p) 0.00019 0.48056 94 C 4 py Ryd( 5p) 0.00011 3.25356 95 C 4 pz Val( 2p) 1.14048 -0.09616 96 C 4 pz Ryd( 4p) 0.00356 0.64038 97 C 4 pz Ryd( 3p) 0.00021 0.46157 98 C 4 pz Ryd( 5p) 0.00004 3.36846 99 C 4 dxy Ryd( 3d) 0.00032 1.57449 100 C 4 dxy Ryd( 4d) 0.00024 3.26938 101 C 4 dxz Ryd( 3d) 0.00118 1.63025 102 C 4 dxz Ryd( 4d) 0.00013 3.38679 103 C 4 dyz Ryd( 3d) 0.00034 1.59862 104 C 4 dyz Ryd( 4d) 0.00035 3.41998 105 C 4 dx2y2 Ryd( 3d) 0.00147 1.71333 106 C 4 dx2y2 Ryd( 4d) 0.00006 3.54411 107 C 4 dz2 Ryd( 3d) 0.00116 1.67375 108 C 4 dz2 Ryd( 4d) 0.00010 3.52662 109 C 5 s Cor( 1s) 1.99999 -10.19195 110 C 5 s Val( 2s) 0.97424 -0.14993 111 C 5 s Ryd( 3s) 0.00174 1.11549 112 C 5 s Ryd( 4s) 0.00029 2.22214 113 C 5 s Ryd( 5s) 0.00000 23.15405 114 C 5 px Val( 2p) 1.14806 -0.09083 115 C 5 px Ryd( 4p) 0.00291 0.69345 116 C 5 px Ryd( 3p) 0.00012 0.55460 117 C 5 px Ryd( 5p) 0.00005 3.15816 118 C 5 py Val( 2p) 1.07048 -0.07915 119 C 5 py Ryd( 4p) 0.00362 0.84505 120 C 5 py Ryd( 3p) 0.00020 0.68687 121 C 5 py Ryd( 5p) 0.00009 3.20495 122 C 5 pz Val( 2p) 1.02216 -0.06697 123 C 5 pz Ryd( 4p) 0.00117 0.63535 124 C 5 pz Ryd( 3p) 0.00040 0.69230 125 C 5 pz Ryd( 5p) 0.00005 3.11403 126 C 5 dxy Ryd( 3d) 0.00079 1.82909 127 C 5 dxy Ryd( 4d) 0.00034 3.15757 128 C 5 dxz Ryd( 3d) 0.00095 1.84508 129 C 5 dxz Ryd( 4d) 0.00019 3.21824 130 C 5 dyz Ryd( 3d) 0.00048 1.80369 131 C 5 dyz Ryd( 4d) 0.00031 3.26199 132 C 5 dx2y2 Ryd( 3d) 0.00107 2.04194 133 C 5 dx2y2 Ryd( 4d) 0.00004 3.41679 134 C 5 dz2 Ryd( 3d) 0.00069 1.93502 135 C 5 dz2 Ryd( 4d) 0.00023 3.34789 136 C 6 s Cor( 1s) 1.99999 -10.19121 137 C 6 s Val( 2s) 1.02446 -0.16722 138 C 6 s Ryd( 3s) 0.00117 1.37656 139 C 6 s Ryd( 4s) 0.00009 8.63720 140 C 6 s Ryd( 5s) 0.00001 13.23040 141 C 6 px Val( 2p) 1.19360 -0.10384 142 C 6 px Ryd( 4p) 0.00283 0.66569 143 C 6 px Ryd( 3p) 0.00006 0.33948 144 C 6 px Ryd( 5p) 0.00003 3.35581 145 C 6 py Val( 2p) 1.01172 -0.07797 146 C 6 py Ryd( 4p) 0.00225 0.66688 147 C 6 py Ryd( 3p) 0.00019 0.48056 148 C 6 py Ryd( 5p) 0.00011 3.25356 149 C 6 pz Val( 2p) 1.14048 -0.09616 150 C 6 pz Ryd( 4p) 0.00356 0.64038 151 C 6 pz Ryd( 3p) 0.00021 0.46158 152 C 6 pz Ryd( 5p) 0.00004 3.36846 153 C 6 dxy Ryd( 3d) 0.00032 1.57449 154 C 6 dxy Ryd( 4d) 0.00024 3.26938 155 C 6 dxz Ryd( 3d) 0.00118 1.63025 156 C 6 dxz Ryd( 4d) 0.00013 3.38679 157 C 6 dyz Ryd( 3d) 0.00034 1.59862 158 C 6 dyz Ryd( 4d) 0.00035 3.41998 159 C 6 dx2y2 Ryd( 3d) 0.00147 1.71333 160 C 6 dx2y2 Ryd( 4d) 0.00006 3.54411 161 C 6 dz2 Ryd( 3d) 0.00116 1.67375 162 C 6 dz2 Ryd( 4d) 0.00010 3.52662 163 H 7 s Val( 1s) 0.77077 0.05257 164 H 7 s Ryd( 2s) 0.00061 0.53991 165 H 7 s Ryd( 3s) 0.00005 2.36851 166 H 7 px Ryd( 2p) 0.00015 2.11339 167 H 7 py Ryd( 2p) 0.00017 2.11673 168 H 7 pz Ryd( 2p) 0.00045 2.41982 169 H 8 s Val( 1s) 0.77956 0.04473 170 H 8 s Ryd( 2s) 0.00113 0.64470 171 H 8 s Ryd( 3s) 0.00004 2.29330 172 H 8 px Ryd( 2p) 0.00057 2.47623 173 H 8 py Ryd( 2p) 0.00016 2.09055 174 H 8 pz Ryd( 2p) 0.00006 2.02417 175 H 9 s Val( 1s) 0.79195 0.04671 176 H 9 s Ryd( 2s) 0.00176 0.54043 177 H 9 s Ryd( 3s) 0.00002 2.46066 178 H 9 px Ryd( 2p) 0.00081 2.50985 179 H 9 py Ryd( 2p) 0.00017 2.12310 180 H 9 pz Ryd( 2p) 0.00009 2.03200 181 C 10 s Cor( 1s) 1.99999 -10.16463 182 C 10 s Val( 2s) 1.08464 -0.17248 183 C 10 s Ryd( 3s) 0.00034 1.01140 184 C 10 s Ryd( 4s) 0.00002 3.40939 185 C 10 s Ryd( 5s) 0.00000 19.32308 186 C 10 px Val( 2p) 1.20919 -0.09390 187 C 10 px Ryd( 3p) 0.00160 0.59642 188 C 10 px Ryd( 4p) 0.00001 1.05984 189 C 10 px Ryd( 5p) 0.00001 2.65782 190 C 10 py Val( 2p) 1.05189 -0.07031 191 C 10 py Ryd( 3p) 0.00117 0.55530 192 C 10 py Ryd( 4p) 0.00011 1.67394 193 C 10 py Ryd( 5p) 0.00004 2.72108 194 C 10 pz Val( 2p) 1.21451 -0.09334 195 C 10 pz Ryd( 3p) 0.00285 0.64289 196 C 10 pz Ryd( 4p) 0.00001 1.08676 197 C 10 pz Ryd( 5p) 0.00001 2.69478 198 C 10 dxy Ryd( 3d) 0.00033 1.71375 199 C 10 dxy Ryd( 4d) 0.00012 3.11779 200 C 10 dxz Ryd( 3d) 0.00110 1.71915 201 C 10 dxz Ryd( 4d) 0.00001 3.15648 202 C 10 dyz Ryd( 3d) 0.00042 1.69982 203 C 10 dyz Ryd( 4d) 0.00008 3.15660 204 C 10 dx2y2 Ryd( 3d) 0.00169 1.81333 205 C 10 dx2y2 Ryd( 4d) 0.00002 3.29755 206 C 10 dz2 Ryd( 3d) 0.00135 1.75603 207 C 10 dz2 Ryd( 4d) 0.00002 3.21133 208 H 11 s Val( 1s) 0.78977 0.05461 209 H 11 s Ryd( 2s) 0.00061 0.47023 210 H 11 s Ryd( 3s) 0.00006 2.32853 211 H 11 px Ryd( 2p) 0.00013 2.05120 212 H 11 py Ryd( 2p) 0.00013 2.06894 213 H 11 pz Ryd( 2p) 0.00029 2.33448 214 H 12 s Val( 1s) 0.78977 0.05461 215 H 12 s Ryd( 2s) 0.00061 0.47023 216 H 12 s Ryd( 3s) 0.00006 2.32853 217 H 12 px Ryd( 2p) 0.00013 2.05120 218 H 12 py Ryd( 2p) 0.00013 2.06894 219 H 12 pz Ryd( 2p) 0.00029 2.33448 220 H 13 s Val( 1s) 0.79658 0.05043 221 H 13 s Ryd( 2s) 0.00095 0.58446 222 H 13 s Ryd( 3s) 0.00006 2.23506 223 H 13 px Ryd( 2p) 0.00040 2.46925 224 H 13 py Ryd( 2p) 0.00013 2.05055 225 H 13 pz Ryd( 2p) 0.00005 1.92191 226 H 14 s Val( 1s) 0.77956 0.04473 227 H 14 s Ryd( 2s) 0.00113 0.64470 228 H 14 s Ryd( 3s) 0.00004 2.29330 229 H 14 px Ryd( 2p) 0.00057 2.47623 230 H 14 py Ryd( 2p) 0.00016 2.09055 231 H 14 pz Ryd( 2p) 0.00006 2.02417 232 H 15 s Val( 1s) 0.77077 0.05257 233 H 15 s Ryd( 2s) 0.00061 0.53991 234 H 15 s Ryd( 3s) 0.00005 2.36851 235 H 15 px Ryd( 2p) 0.00015 2.11339 236 H 15 py Ryd( 2p) 0.00017 2.11673 237 H 15 pz Ryd( 2p) 0.00045 2.41982 238 H 16 s Val( 1s) 0.66561 0.00376 239 H 16 s Ryd( 2s) 0.00109 0.76528 240 H 16 s Ryd( 3s) 0.00004 2.10552 241 H 16 px Ryd( 2p) 0.00039 2.31547 242 H 16 py Ryd( 2p) 0.00014 2.05231 243 H 16 pz Ryd( 2p) 0.00025 1.99369 244 H 17 s Val( 1s) 0.69497 0.02601 245 H 17 s Ryd( 2s) 0.00097 0.51688 246 H 17 s Ryd( 3s) 0.00004 2.32072 247 H 17 px Ryd( 2p) 0.00020 2.17374 248 H 17 py Ryd( 2p) 0.00015 2.09517 249 H 17 pz Ryd( 2p) 0.00033 2.18140 250 H 18 s Val( 1s) 0.76349 0.01446 251 H 18 s Ryd( 2s) 0.00034 0.84348 252 H 18 s Ryd( 3s) 0.00018 2.01236 253 H 18 px Ryd( 2p) 0.00002 1.73772 254 H 18 py Ryd( 2p) 0.00095 2.46369 255 H 18 pz Ryd( 2p) 0.00008 2.02304 256 H 19 s Val( 1s) 0.66561 0.00376 257 H 19 s Ryd( 2s) 0.00109 0.76528 258 H 19 s Ryd( 3s) 0.00004 2.10552 259 H 19 px Ryd( 2p) 0.00039 2.31547 260 H 19 py Ryd( 2p) 0.00014 2.05231 261 H 19 pz Ryd( 2p) 0.00025 1.99369 262 H 20 s Val( 1s) 0.69497 0.02601 263 H 20 s Ryd( 2s) 0.00097 0.51688 264 H 20 s Ryd( 3s) 0.00004 2.32072 265 H 20 px Ryd( 2p) 0.00020 2.17374 266 H 20 py Ryd( 2p) 0.00015 2.09517 267 H 20 pz Ryd( 2p) 0.00033 2.18140 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.52304 1.99999 4.50537 0.01769 6.52304 C 2 0.39631 1.99999 3.59079 0.01292 5.60369 C 3 -0.52304 1.99999 4.50537 0.01769 6.52304 C 4 -0.38614 1.99999 4.37026 0.01589 6.38614 C 5 -0.23068 1.99999 4.21494 0.01575 6.23068 C 6 -0.38614 1.99999 4.37026 0.01589 6.38614 H 7 0.22781 0.00000 0.77077 0.00143 0.77219 H 8 0.21849 0.00000 0.77956 0.00196 0.78151 H 9 0.20520 0.00000 0.79195 0.00285 0.79480 C 10 -0.57152 1.99999 4.56023 0.01131 6.57152 H 11 0.20903 0.00000 0.78977 0.00121 0.79097 H 12 0.20903 0.00000 0.78977 0.00121 0.79097 H 13 0.20184 0.00000 0.79658 0.00158 0.79816 H 14 0.21849 0.00000 0.77956 0.00196 0.78151 H 15 0.22781 0.00000 0.77077 0.00143 0.77219 H 16 0.33248 0.00000 0.66561 0.00191 0.66752 H 17 0.30334 0.00000 0.69497 0.00169 0.69666 H 18 0.23493 0.00000 0.76349 0.00157 0.76507 H 19 0.33248 0.00000 0.66561 0.00191 0.66752 H 20 0.30334 0.00000 0.69497 0.00169 0.69666 ==================================================================== * Total * 1.00000 13.99990 39.87057 0.12953 54.00000 Natural Population --------------------------------------------------------- Core 13.99990 ( 99.9993% of 14) Valence 39.87057 ( 99.6764% of 40) Natural Minimal Basis 53.87047 ( 99.7601% of 54) Natural Rydberg Basis 0.12953 ( 0.2399% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.46)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.03)2p( 2.56)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.46)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.02)2p( 3.35)4p( 0.01) C 5 [core]2s( 0.97)2p( 3.24)4p( 0.01) C 6 [core]2s( 1.02)2p( 3.35)4p( 0.01) H 7 1s( 0.77) H 8 1s( 0.78) H 9 1s( 0.79) C 10 [core]2s( 1.08)2p( 3.48)3p( 0.01) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.80) H 14 1s( 0.78) H 15 1s( 0.77) H 16 1s( 0.67) H 17 1s( 0.69) H 18 1s( 0.76) H 19 1s( 0.67) H 20 1s( 0.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 51.94894 2.05106 7 18 0 2 2 3 2 2 1.86 51.94778 2.05222 7 18 0 2 2 3 3 2 1.85 53.25461 0.74539 7 20 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99990 ( 99.999% of 14) Valence Lewis 39.25471 ( 98.137% of 40) ================== ============================= Total Lewis 53.25461 ( 98.620% of 54) ----------------------------------------------------- Valence non-Lewis 0.67156 ( 1.244% of 54) Rydberg non-Lewis 0.07383 ( 0.137% of 54) ================== ============================= Total non-Lewis 0.74539 ( 1.380% 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 10 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. (1.98666) BD ( 1) C 1- C 2 ( 50.94%) 0.7137* C 1 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.13%) 0.0000 0.5366 -0.0207 -0.0009 -0.0001 0.1110 -0.0136 -0.0028 0.0019 -0.3641 0.0272 -0.0018 0.0007 -0.7512 0.0119 -0.0049 -0.0033 0.0007 -0.0020 -0.0054 -0.0002 0.0242 0.0039 -0.0071 0.0013 0.0257 0.0014 ( 49.06%) 0.7004* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5968 -0.0078 0.0038 0.0001 -0.0234 0.0023 -0.0019 0.0006 0.3771 -0.0227 0.0078 -0.0020 0.7063 0.0221 0.0062 0.0002 -0.0041 0.0021 -0.0058 0.0018 0.0252 0.0002 -0.0085 0.0040 0.0185 0.0002 9. (1.98213) BD ( 1) C 1- C 6 ( 52.65%) 0.7256* C 1 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0000 0.5615 -0.0096 0.0029 -0.0002 0.0075 -0.0094 -0.0020 0.0009 0.8262 0.0015 0.0096 0.0013 0.0014 -0.0310 -0.0039 0.0008 -0.0012 0.0004 -0.0023 0.0003 -0.0088 0.0031 -0.0251 0.0002 -0.0063 -0.0053 ( 47.35%) 0.6881* C 6 s( 26.39%)p 2.79( 73.50%)d 0.00( 0.11%) 0.0000 0.5134 -0.0167 0.0020 0.0009 0.0010 -0.0040 -0.0006 -0.0009 -0.8568 0.0098 -0.0061 -0.0014 0.0078 -0.0273 -0.0029 0.0012 0.0011 -0.0008 0.0027 -0.0027 0.0063 -0.0039 -0.0287 0.0001 -0.0123 -0.0036 10. (1.85720) BD ( 1) C 1- H 19 ( 64.57%) 0.8036* C 1 s( 18.20%)p 4.49( 81.65%)d 0.01( 0.14%) 0.0000 0.4262 0.0194 -0.0016 0.0004 -0.7952 -0.0101 0.0043 0.0006 -0.2827 -0.0079 0.0016 0.0011 0.3224 -0.0092 -0.0046 0.0008 0.0288 -0.0028 -0.0001 -0.0040 -0.0028 -0.0035 0.0178 0.0006 -0.0156 0.0014 ( 35.43%) 0.5952* H 19 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0017 0.0002 0.0217 0.0085 -0.0133 11. (1.92258) BD ( 1) C 1- H 20 ( 64.26%) 0.8016* C 1 s( 21.48%)p 3.65( 78.43%)d 0.00( 0.09%) 0.0000 0.4633 0.0107 -0.0009 -0.0001 0.5942 0.0120 -0.0021 -0.0005 -0.3208 -0.0128 0.0004 0.0018 0.5727 0.0054 -0.0058 -0.0009 -0.0216 0.0017 0.0121 0.0030 -0.0160 -0.0019 0.0041 0.0028 -0.0018 0.0015 ( 35.74%) 0.5978* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0016 -0.0004 -0.0136 0.0102 -0.0174 12. (1.98666) BD ( 1) C 2- C 3 ( 49.06%) 0.7004* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5968 -0.0078 0.0038 0.0001 -0.0234 0.0023 -0.0019 0.0006 0.3771 -0.0227 0.0078 -0.0020 -0.7063 -0.0221 -0.0062 -0.0002 -0.0041 0.0021 0.0058 -0.0018 -0.0252 -0.0002 -0.0085 0.0040 0.0185 0.0002 ( 50.94%) 0.7137* C 3 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.13%) 0.0000 0.5366 -0.0207 -0.0009 -0.0001 0.1110 -0.0136 -0.0028 0.0019 -0.3641 0.0272 -0.0018 0.0007 0.7512 -0.0119 0.0049 0.0033 0.0007 -0.0020 0.0054 0.0002 -0.0242 -0.0039 -0.0071 0.0013 0.0257 0.0014 13. (1.98122) BD ( 1) C 2- H 18 ( 61.83%) 0.7863* C 2 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.07%) 0.0000 0.5350 0.0128 -0.0068 -0.0001 0.0828 -0.0008 -0.0003 -0.0002 -0.8400 0.0208 0.0075 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.0008 -0.0133 -0.0046 ( 38.17%) 0.6178* H 18 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0021 0.0000 -0.0032 0.0330 0.0000 14. (1.98213) BD ( 1) C 3- C 4 ( 52.65%) 0.7256* C 3 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0000 0.5615 -0.0096 0.0029 -0.0002 0.0075 -0.0094 -0.0020 0.0009 0.8262 0.0015 0.0096 0.0013 -0.0014 0.0310 0.0039 -0.0008 -0.0012 0.0004 0.0023 -0.0003 0.0088 -0.0031 -0.0251 0.0002 -0.0063 -0.0053 ( 47.35%) 0.6881* C 4 s( 26.39%)p 2.79( 73.50%)d 0.00( 0.11%) 0.0000 0.5134 -0.0167 0.0020 0.0009 0.0010 -0.0040 -0.0006 -0.0009 -0.8568 0.0098 -0.0061 -0.0014 -0.0078 0.0273 0.0029 -0.0012 0.0011 -0.0008 -0.0027 0.0027 -0.0063 0.0039 -0.0287 0.0001 -0.0123 -0.0036 15. (1.85720) BD ( 1) C 3- H 16 ( 64.57%) 0.8036* C 3 s( 18.20%)p 4.49( 81.65%)d 0.01( 0.14%) 0.0000 0.4262 0.0194 -0.0016 0.0004 -0.7952 -0.0101 0.0043 0.0006 -0.2827 -0.0079 0.0016 0.0011 -0.3224 0.0092 0.0046 -0.0008 0.0288 -0.0028 0.0001 0.0040 0.0028 0.0035 0.0178 0.0006 -0.0156 0.0014 ( 35.43%) 0.5952* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0017 0.0002 0.0217 0.0085 0.0133 16. (1.92258) BD ( 1) C 3- H 17 ( 64.26%) 0.8016* C 3 s( 21.48%)p 3.65( 78.43%)d 0.00( 0.09%) 0.0000 0.4633 0.0107 -0.0009 -0.0001 0.5942 0.0120 -0.0021 -0.0005 -0.3208 -0.0128 0.0004 0.0018 -0.5727 -0.0054 0.0058 0.0009 -0.0216 0.0017 -0.0121 -0.0030 0.0160 0.0019 0.0041 0.0028 -0.0018 0.0015 ( 35.74%) 0.5978* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0016 -0.0004 -0.0136 0.0102 0.0174 17. (1.97737) BD ( 1) C 4- C 5 ( 50.20%) 0.7086* C 4 s( 29.00%)p 2.44( 70.88%)d 0.00( 0.11%) 0.0000 0.5385 -0.0042 0.0012 -0.0001 -0.3697 0.0096 -0.0021 -0.0012 0.3160 -0.0145 0.0045 -0.0001 0.6869 0.0095 0.0078 -0.0012 -0.0057 -0.0015 -0.0237 0.0035 0.0098 0.0036 -0.0017 0.0032 0.0197 -0.0023 ( 49.80%) 0.7057* C 5 s( 26.10%)p 2.83( 73.81%)d 0.00( 0.09%) 0.0000 0.5109 -0.0039 0.0020 -0.0002 0.3661 -0.0088 0.0013 0.0005 -0.3230 0.0144 -0.0033 0.0020 -0.7065 -0.0134 -0.0059 0.0010 -0.0127 0.0050 -0.0202 0.0033 0.0142 0.0013 -0.0010 0.0024 0.0113 0.0017 18. (1.97529) BD ( 1) C 4- H 14 ( 60.96%) 0.7808* C 4 s( 22.00%)p 3.54( 77.92%)d 0.00( 0.09%) 0.0000 0.4688 0.0124 -0.0015 -0.0007 0.8348 0.0073 -0.0036 0.0004 0.2821 -0.0049 -0.0007 0.0002 -0.0477 0.0165 -0.0008 -0.0007 0.0109 0.0032 0.0029 -0.0032 0.0035 -0.0039 0.0216 0.0016 -0.0157 0.0001 ( 39.04%) 0.6248* H 14 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0025 -0.0002 -0.0253 -0.0095 0.0029 19. (1.97884) BD ( 1) C 4- H 15 ( 61.34%) 0.7832* C 4 s( 22.58%)p 3.43( 77.35%)d 0.00( 0.07%) 0.0000 0.4752 0.0043 -0.0014 0.0002 -0.4059 -0.0160 0.0022 0.0003 0.2904 -0.0001 -0.0034 0.0002 -0.7239 -0.0050 0.0069 0.0000 -0.0074 0.0004 0.0200 0.0009 -0.0081 -0.0042 0.0031 0.0011 0.0133 0.0023 ( 38.66%) 0.6217* H 15 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0009 -0.0003 0.0110 -0.0097 0.0220 20. (1.97737) BD ( 1) C 5- C 6 ( 49.80%) 0.7057* C 5 s( 26.10%)p 2.83( 73.81%)d 0.00( 0.09%) 0.0000 0.5109 -0.0039 0.0020 -0.0002 0.3661 -0.0088 0.0013 0.0005 -0.3230 0.0144 -0.0033 0.0020 0.7065 0.0134 0.0059 -0.0010 -0.0127 0.0050 0.0202 -0.0033 -0.0142 -0.0013 -0.0010 0.0024 0.0113 0.0017 ( 50.20%) 0.7086* C 6 s( 29.00%)p 2.44( 70.88%)d 0.00( 0.11%) 0.0000 0.5385 -0.0042 0.0012 -0.0001 -0.3697 0.0096 -0.0021 -0.0012 0.3160 -0.0145 0.0045 -0.0001 -0.6869 -0.0095 -0.0078 0.0012 -0.0057 -0.0015 0.0237 -0.0035 -0.0098 -0.0036 -0.0017 0.0032 0.0197 -0.0023 21. (1.96705) BD ( 1) C 5- H 9 ( 60.46%) 0.7775* C 5 s( 20.34%)p 3.91( 79.58%)d 0.00( 0.08%) 0.0000 0.4503 0.0250 -0.0022 0.0001 -0.8541 0.0065 0.0062 -0.0034 -0.2570 0.0143 0.0037 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0167 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0181 0.0001 -0.0136 -0.0001 ( 39.54%) 0.6288* H 9 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0036 -0.0002 0.0306 0.0069 0.0000 22. (1.98042) BD ( 1) C 5- C 10 ( 51.89%) 0.7203* C 5 s( 27.48%)p 2.64( 72.46%)d 0.00( 0.06%) 0.0000 0.5239 -0.0192 -0.0016 0.0003 0.0193 -0.0204 0.0001 0.0006 0.8508 0.0014 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0005 -0.0089 -0.0042 ( 48.11%) 0.6936* C 10 s( 30.16%)p 2.31( 69.71%)d 0.00( 0.13%) 0.0000 0.5491 -0.0109 0.0008 -0.0002 -0.0238 0.0094 0.0014 -0.0008 -0.8344 0.0077 -0.0076 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0315 0.0032 -0.0165 0.0008 23. (1.97884) BD ( 1) C 6- H 7 ( 61.34%) 0.7832* C 6 s( 22.58%)p 3.43( 77.35%)d 0.00( 0.07%) 0.0000 0.4752 0.0043 -0.0014 0.0002 -0.4059 -0.0160 0.0022 0.0003 0.2904 -0.0001 -0.0034 0.0002 0.7239 0.0050 -0.0069 0.0000 -0.0074 0.0004 -0.0200 -0.0009 0.0081 0.0042 0.0031 0.0011 0.0133 0.0023 ( 38.66%) 0.6217* H 7 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0009 -0.0003 0.0110 -0.0097 -0.0220 24. (1.97529) BD ( 1) C 6- H 8 ( 60.96%) 0.7808* C 6 s( 22.00%)p 3.54( 77.92%)d 0.00( 0.09%) 0.0000 0.4688 0.0124 -0.0015 -0.0007 0.8348 0.0073 -0.0036 0.0004 0.2821 -0.0049 -0.0007 0.0002 0.0477 -0.0165 0.0008 0.0007 0.0109 0.0032 -0.0029 0.0032 -0.0035 0.0039 0.0216 0.0016 -0.0157 0.0001 ( 39.04%) 0.6248* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0025 -0.0002 -0.0253 -0.0095 -0.0029 25. (1.98846) BD ( 1) C 10- H 11 ( 60.42%) 0.7773* C 10 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 0.4824 0.0020 -0.0002 0.0003 -0.3987 -0.0035 0.0007 0.0002 0.3283 -0.0139 -0.0025 -0.0005 -0.7066 -0.0102 0.0014 0.0010 -0.0067 -0.0017 0.0211 -0.0003 -0.0118 -0.0027 0.0017 0.0011 0.0166 -0.0001 ( 39.58%) 0.6291* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 -0.0002 0.0102 -0.0092 0.0175 26. (1.98846) BD ( 1) C 10- H 12 ( 60.42%) 0.7773* C 10 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 0.4824 0.0020 -0.0002 0.0003 -0.3987 -0.0035 0.0007 0.0002 0.3283 -0.0139 -0.0025 -0.0005 0.7066 0.0102 -0.0014 -0.0010 -0.0067 -0.0017 -0.0211 0.0003 0.0118 0.0027 0.0017 0.0011 0.0166 -0.0001 ( 39.58%) 0.6291* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0005 -0.0002 0.0102 -0.0092 -0.0175 27. (1.98895) BD ( 1) C 10- H 13 ( 60.19%) 0.7758* C 10 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.10%) 0.0000 0.4822 0.0051 -0.0005 -0.0003 0.8247 0.0078 -0.0009 -0.0001 0.2932 -0.0186 -0.0011 0.0006 0.0000 0.0000 0.0000 0.0000 0.0110 0.0041 0.0000 0.0000 0.0000 0.0000 0.0231 0.0002 -0.0172 0.0010 ( 39.81%) 0.6310* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0017 -0.0003 -0.0210 -0.0090 0.0000 ---------------- non-Lewis ---------------------------------------------------- 28. (0.40181) LV ( 1) C 2 s( 0.04%)p99.99( 99.92%)d 1.12( 0.04%) 0.0000 0.0168 0.0065 -0.0086 0.0008 -0.9955 -0.0132 0.0135 0.0015 -0.0878 -0.0100 -0.0037 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0082 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0162 -0.0071 -0.0049 0.0024 29. (0.01560) BD*( 1) C 1- C 2 ( 49.06%) 0.7004* C 1 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.13%) 0.0000 -0.5366 0.0207 0.0009 0.0001 -0.1110 0.0136 0.0028 -0.0019 0.3641 -0.0272 0.0018 -0.0007 0.7512 -0.0119 0.0049 0.0033 -0.0007 0.0020 0.0054 0.0002 -0.0242 -0.0039 0.0071 -0.0013 -0.0257 -0.0014 ( 50.94%) -0.7137* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 -0.5968 0.0078 -0.0038 -0.0001 0.0234 -0.0023 0.0019 -0.0006 -0.3771 0.0227 -0.0078 0.0020 -0.7063 -0.0221 -0.0062 -0.0002 0.0041 -0.0021 0.0058 -0.0018 -0.0252 -0.0002 0.0085 -0.0040 -0.0185 -0.0002 30. (0.01509) BD*( 1) C 1- C 6 ( 47.35%) 0.6881* C 1 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0000 0.5615 -0.0096 0.0029 -0.0002 0.0075 -0.0094 -0.0020 0.0009 0.8262 0.0015 0.0096 0.0013 0.0014 -0.0310 -0.0039 0.0008 -0.0012 0.0004 -0.0023 0.0003 -0.0088 0.0031 -0.0251 0.0002 -0.0063 -0.0053 ( 52.65%) -0.7256* C 6 s( 26.39%)p 2.79( 73.50%)d 0.00( 0.11%) 0.0000 0.5134 -0.0167 0.0020 0.0009 0.0010 -0.0040 -0.0006 -0.0009 -0.8568 0.0098 -0.0061 -0.0014 0.0078 -0.0273 -0.0029 0.0012 0.0011 -0.0008 0.0027 -0.0027 0.0063 -0.0039 -0.0287 0.0001 -0.0123 -0.0036 31. (0.01269) BD*( 1) C 1- H 19 ( 35.43%) 0.5952* C 1 s( 18.20%)p 4.49( 81.65%)d 0.01( 0.14%) 0.0000 -0.4262 -0.0194 0.0016 -0.0004 0.7952 0.0101 -0.0043 -0.0006 0.2827 0.0079 -0.0016 -0.0011 -0.3224 0.0092 0.0046 -0.0008 -0.0288 0.0028 0.0001 0.0040 0.0028 0.0035 -0.0178 -0.0006 0.0156 -0.0014 ( 64.57%) -0.8036* H 19 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0017 -0.0002 -0.0217 -0.0085 0.0133 32. (0.01293) BD*( 1) C 1- H 20 ( 35.74%) 0.5978* C 1 s( 21.48%)p 3.65( 78.43%)d 0.00( 0.09%) 0.0000 -0.4633 -0.0107 0.0009 0.0001 -0.5942 -0.0120 0.0021 0.0005 0.3208 0.0128 -0.0004 -0.0018 -0.5727 -0.0054 0.0058 0.0009 0.0216 -0.0017 -0.0121 -0.0030 0.0160 0.0019 -0.0041 -0.0028 0.0018 -0.0015 ( 64.26%) -0.8016* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0016 0.0004 0.0136 -0.0102 0.0174 33. (0.01560) BD*( 1) C 2- C 3 ( 50.94%) 0.7137* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0000 0.5968 -0.0078 0.0038 0.0001 -0.0234 0.0023 -0.0019 0.0006 0.3771 -0.0227 0.0078 -0.0020 -0.7063 -0.0221 -0.0062 -0.0002 -0.0041 0.0021 0.0058 -0.0018 -0.0252 -0.0002 -0.0085 0.0040 0.0185 0.0002 ( 49.06%) -0.7004* C 3 s( 28.83%)p 2.46( 71.03%)d 0.00( 0.13%) 0.0000 0.5366 -0.0207 -0.0009 -0.0001 0.1110 -0.0136 -0.0028 0.0019 -0.3641 0.0272 -0.0018 0.0007 0.7512 -0.0119 0.0049 0.0033 0.0007 -0.0020 0.0054 0.0002 -0.0242 -0.0039 -0.0071 0.0013 0.0257 0.0014 34. (0.01308) BD*( 1) C 2- H 18 ( 38.17%) 0.6178* C 2 s( 28.64%)p 2.49( 71.29%)d 0.00( 0.07%) 0.0000 -0.5350 -0.0128 0.0068 0.0001 -0.0828 0.0008 0.0003 0.0002 0.8400 -0.0208 -0.0075 0.0028 0.0000 0.0000 0.0000 0.0000 0.0002 0.0025 0.0000 0.0000 0.0000 0.0000 0.0212 0.0008 0.0133 0.0046 ( 61.83%) -0.7863* H 18 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0021 0.0000 0.0032 -0.0330 0.0000 35. (0.01509) BD*( 1) C 3- C 4 ( 47.35%) 0.6881* C 3 s( 31.53%)p 2.17( 68.39%)d 0.00( 0.08%) 0.0000 0.5615 -0.0096 0.0029 -0.0002 0.0075 -0.0094 -0.0020 0.0009 0.8262 0.0015 0.0096 0.0013 -0.0014 0.0310 0.0039 -0.0008 -0.0012 0.0004 0.0023 -0.0003 0.0088 -0.0031 -0.0251 0.0002 -0.0063 -0.0053 ( 52.65%) -0.7256* C 4 s( 26.39%)p 2.79( 73.50%)d 0.00( 0.11%) 0.0000 0.5134 -0.0167 0.0020 0.0009 0.0010 -0.0040 -0.0006 -0.0009 -0.8568 0.0098 -0.0061 -0.0014 -0.0078 0.0273 0.0029 -0.0012 0.0011 -0.0008 -0.0027 0.0027 -0.0063 0.0039 -0.0287 0.0001 -0.0123 -0.0036 36. (0.01269) BD*( 1) C 3- H 16 ( 35.43%) 0.5952* C 3 s( 18.20%)p 4.49( 81.65%)d 0.01( 0.14%) 0.0000 -0.4262 -0.0194 0.0016 -0.0004 0.7952 0.0101 -0.0043 -0.0006 0.2827 0.0079 -0.0016 -0.0011 0.3224 -0.0092 -0.0046 0.0008 -0.0288 0.0028 -0.0001 -0.0040 -0.0028 -0.0035 -0.0178 -0.0006 0.0156 -0.0014 ( 64.57%) -0.8036* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0017 -0.0002 -0.0217 -0.0085 -0.0133 37. (0.01293) BD*( 1) C 3- H 17 ( 35.74%) 0.5978* C 3 s( 21.48%)p 3.65( 78.43%)d 0.00( 0.09%) 0.0000 -0.4633 -0.0107 0.0009 0.0001 -0.5942 -0.0120 0.0021 0.0005 0.3208 0.0128 -0.0004 -0.0018 0.5727 0.0054 -0.0058 -0.0009 0.0216 -0.0017 0.0121 0.0030 -0.0160 -0.0019 -0.0041 -0.0028 0.0018 -0.0015 ( 64.26%) -0.8016* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0016 0.0004 0.0136 -0.0102 -0.0174 38. (0.01949) BD*( 1) C 4- C 5 ( 49.80%) 0.7057* C 4 s( 29.00%)p 2.44( 70.88%)d 0.00( 0.11%) 0.0000 0.5385 -0.0042 0.0012 -0.0001 -0.3697 0.0096 -0.0021 -0.0012 0.3160 -0.0145 0.0045 -0.0001 0.6869 0.0095 0.0078 -0.0012 -0.0057 -0.0015 -0.0237 0.0035 0.0098 0.0036 -0.0017 0.0032 0.0197 -0.0023 ( 50.20%) -0.7086* C 5 s( 26.10%)p 2.83( 73.81%)d 0.00( 0.09%) 0.0000 0.5109 -0.0039 0.0020 -0.0002 0.3661 -0.0088 0.0013 0.0005 -0.3230 0.0144 -0.0033 0.0020 -0.7065 -0.0134 -0.0059 0.0010 -0.0127 0.0050 -0.0202 0.0033 0.0142 0.0013 -0.0010 0.0024 0.0113 0.0017 39. (0.01467) BD*( 1) C 4- H 14 ( 39.04%) 0.6248* C 4 s( 22.00%)p 3.54( 77.92%)d 0.00( 0.09%) 0.0000 -0.4688 -0.0124 0.0015 0.0007 -0.8348 -0.0073 0.0036 -0.0004 -0.2821 0.0049 0.0007 -0.0002 0.0477 -0.0165 0.0008 0.0007 -0.0109 -0.0032 -0.0029 0.0032 -0.0035 0.0039 -0.0216 -0.0016 0.0157 -0.0001 ( 60.96%) -0.7808* H 14 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0025 0.0002 0.0253 0.0095 -0.0029 40. (0.01040) BD*( 1) C 4- H 15 ( 38.66%) 0.6217* C 4 s( 22.58%)p 3.43( 77.35%)d 0.00( 0.07%) 0.0000 -0.4752 -0.0043 0.0014 -0.0002 0.4059 0.0160 -0.0022 -0.0003 -0.2904 0.0001 0.0034 -0.0002 0.7239 0.0050 -0.0069 0.0000 0.0074 -0.0004 -0.0200 -0.0009 0.0081 0.0042 -0.0031 -0.0011 -0.0133 -0.0023 ( 61.34%) -0.7832* H 15 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0009 0.0003 -0.0110 0.0097 -0.0220 41. (0.01949) BD*( 1) C 5- C 6 ( 50.20%) 0.7086* C 5 s( 26.10%)p 2.83( 73.81%)d 0.00( 0.09%) 0.0000 -0.5109 0.0039 -0.0020 0.0002 -0.3661 0.0088 -0.0013 -0.0005 0.3230 -0.0144 0.0033 -0.0020 -0.7065 -0.0134 -0.0059 0.0010 0.0127 -0.0050 -0.0202 0.0033 0.0142 0.0013 0.0010 -0.0024 -0.0113 -0.0017 ( 49.80%) -0.7057* C 6 s( 29.00%)p 2.44( 70.88%)d 0.00( 0.11%) 0.0000 -0.5385 0.0042 -0.0012 0.0001 0.3697 -0.0096 0.0021 0.0012 -0.3160 0.0145 -0.0045 0.0001 0.6869 0.0095 0.0078 -0.0012 0.0057 0.0015 -0.0237 0.0035 0.0098 0.0036 0.0017 -0.0032 -0.0197 0.0023 42. (0.02468) BD*( 1) C 5- H 9 ( 39.54%) 0.6288* C 5 s( 20.34%)p 3.91( 79.58%)d 0.00( 0.08%) 0.0000 -0.4503 -0.0250 0.0022 -0.0001 0.8541 -0.0065 -0.0062 0.0034 0.2570 -0.0143 -0.0037 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0001 0.0136 0.0001 ( 60.46%) -0.7775* H 9 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0036 0.0002 -0.0306 -0.0069 0.0000 43. (0.01116) BD*( 1) C 5- C 10 ( 48.11%) 0.6936* C 5 s( 27.48%)p 2.64( 72.46%)d 0.00( 0.06%) 0.0000 -0.5239 0.0192 0.0016 -0.0003 -0.0193 0.0204 -0.0001 -0.0006 -0.8508 -0.0014 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0022 0.0000 0.0000 0.0000 0.0000 0.0214 -0.0005 0.0089 0.0042 ( 51.89%) -0.7203* C 10 s( 30.16%)p 2.31( 69.71%)d 0.00( 0.13%) 0.0000 -0.5491 0.0109 -0.0008 0.0002 0.0238 -0.0094 -0.0014 0.0008 0.8344 -0.0077 0.0076 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0004 0.0000 0.0000 0.0000 0.0000 0.0315 -0.0032 0.0165 -0.0008 44. (0.01040) BD*( 1) C 6- H 7 ( 38.66%) 0.6217* C 6 s( 22.58%)p 3.43( 77.35%)d 0.00( 0.07%) 0.0000 -0.4752 -0.0043 0.0014 -0.0002 0.4059 0.0160 -0.0022 -0.0003 -0.2904 0.0001 0.0034 -0.0002 -0.7239 -0.0050 0.0069 0.0000 0.0074 -0.0004 0.0200 0.0009 -0.0081 -0.0042 -0.0031 -0.0011 -0.0133 -0.0023 ( 61.34%) -0.7832* H 7 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0009 0.0003 -0.0110 0.0097 0.0220 45. (0.01467) BD*( 1) C 6- H 8 ( 39.04%) 0.6248* C 6 s( 22.00%)p 3.54( 77.92%)d 0.00( 0.09%) 0.0000 -0.4688 -0.0124 0.0015 0.0007 -0.8348 -0.0073 0.0036 -0.0004 -0.2821 0.0049 0.0007 -0.0002 -0.0477 0.0165 -0.0008 -0.0007 -0.0109 -0.0032 0.0029 -0.0032 0.0035 -0.0039 -0.0216 -0.0016 0.0157 -0.0001 ( 60.96%) -0.7808* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0025 0.0002 0.0253 0.0095 0.0029 46. (0.00526) BD*( 1) C 10- H 11 ( 39.58%) 0.6291* C 10 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 -0.4824 -0.0020 0.0002 -0.0003 0.3987 0.0035 -0.0007 -0.0002 -0.3283 0.0139 0.0025 0.0005 0.7066 0.0102 -0.0014 -0.0010 0.0067 0.0017 -0.0211 0.0003 0.0118 0.0027 -0.0017 -0.0011 -0.0166 0.0001 ( 60.42%) -0.7773* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 0.0002 -0.0102 0.0092 -0.0175 47. (0.00526) BD*( 1) C 10- H 12 ( 39.58%) 0.6291* C 10 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.09%) 0.0000 -0.4824 -0.0020 0.0002 -0.0003 0.3987 0.0035 -0.0007 -0.0002 -0.3283 0.0139 0.0025 0.0005 -0.7066 -0.0102 0.0014 0.0010 0.0067 0.0017 0.0211 -0.0003 -0.0118 -0.0027 -0.0017 -0.0011 -0.0166 0.0001 ( 60.42%) -0.7773* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0005 0.0002 -0.0102 0.0092 0.0175 48. (0.00858) BD*( 1) C 10- H 13 ( 39.81%) 0.6310* C 10 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.10%) 0.0000 -0.4822 -0.0051 0.0005 0.0003 -0.8247 -0.0078 0.0009 0.0001 -0.2932 0.0186 0.0011 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0002 0.0172 -0.0010 ( 60.19%) -0.7758* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0017 0.0003 0.0210 0.0090 0.0000 49. (0.00489) RY ( 1) C 1 s( 0.08%)p99.99( 93.05%)d81.96( 6.86%) 0.0000 -0.0149 0.0095 0.0228 -0.0022 0.0145 -0.3752 -0.0207 -0.0220 -0.0172 0.6563 0.0280 0.0260 0.0214 -0.5889 0.0843 -0.0425 0.0877 0.0089 -0.0227 -0.0161 0.0169 0.1735 0.0453 -0.1185 0.0044 -0.1166 50. (0.00171) RY ( 2) C 1 s( 5.45%)p14.67( 80.01%)d 2.66( 14.54%) 0.0000 -0.0042 0.2265 0.0562 -0.0083 0.0253 -0.7105 0.0327 -0.0733 -0.0009 -0.5041 -0.0982 0.0279 -0.0164 -0.1440 -0.0302 0.0422 0.1897 0.1667 0.0128 -0.0605 0.0716 -0.1115 0.1312 0.0514 -0.1221 0.1594 51. (0.00086) RY ( 3) C 1 s( 3.86%)p20.94( 80.91%)d 3.94( 15.23%) 0.0000 -0.0037 0.1932 0.0324 -0.0159 -0.0039 0.3560 -0.0087 0.0083 -0.0188 -0.3880 -0.0358 0.2347 -0.0170 -0.6520 -0.1257 0.1839 -0.1840 -0.0423 -0.1293 0.0881 0.1509 0.1423 -0.1381 0.0076 0.1538 -0.0796 52. (0.00048) RY ( 4) C 1 s( 22.55%)p 1.51( 34.09%)d 1.92( 43.36%) 0.0000 -0.0038 0.4339 0.1908 -0.0295 0.0028 -0.0733 -0.0430 -0.0528 -0.0066 0.0255 0.4726 0.2179 -0.0193 0.1327 -0.0387 0.1997 0.1090 -0.0536 0.0533 -0.0663 -0.4708 -0.1035 -0.1873 0.0073 0.1126 -0.3624 53. (0.00033) RY ( 5) C 1 s( 14.85%)p 2.04( 30.30%)d 3.69( 54.84%) 0.0000 0.0102 0.3622 -0.1284 0.0266 0.0047 0.2806 0.0328 0.0538 0.0069 0.0795 -0.0993 0.0832 -0.0305 -0.1166 0.4197 0.0804 -0.0381 0.2617 0.4760 -0.0215 -0.0162 -0.2835 0.2347 -0.1475 -0.2929 0.0902 54. (0.00020) RY ( 6) C 1 s( 33.61%)p 0.87( 29.14%)d 1.11( 37.25%) 0.0000 0.0048 -0.0210 0.5737 0.0812 -0.0079 -0.0140 -0.0987 0.1234 0.0040 -0.0333 -0.2544 0.2896 -0.0099 0.0173 0.2611 -0.2187 -0.2287 -0.1882 -0.0883 0.0244 -0.3601 0.1492 0.2788 0.0439 0.0522 0.2050 55. (0.00013) RY ( 7) C 1 s( 24.16%)p 0.48( 11.49%)d 2.66( 64.35%) 0.0000 0.0007 0.3009 0.3862 -0.0442 0.0105 0.0921 -0.2365 -0.0112 0.0048 0.2092 0.0478 -0.0179 0.0107 0.0589 -0.0094 -0.0141 0.1266 -0.2053 -0.2948 0.0228 0.4916 -0.3993 -0.1428 0.1097 -0.1851 0.1735 56. (0.00008) RY ( 8) C 1 s( 9.84%)p 3.72( 36.58%)d 5.44( 53.58%) 57. (0.00003) RY ( 9) C 1 s( 0.79%)p39.14( 30.98%)d86.17( 68.22%) 58. (0.00003) RY (10) C 1 s( 23.17%)p 1.89( 43.73%)d 1.43( 33.10%) 59. (0.00001) RY (11) C 1 s( 12.86%)p 1.12( 14.42%)d 5.65( 72.72%) 60. (0.00001) RY (12) C 1 s( 14.82%)p 3.90( 57.83%)d 1.84( 27.35%) 61. (0.00001) RY (13) C 1 s( 3.36%)p 9.32( 31.26%)d19.49( 65.38%) 62. (0.00000) RY (14) C 1 s( 6.29%)p 3.58( 22.53%)d11.32( 71.18%) 63. (0.00000) RY (15) C 1 s( 9.16%)p 3.04( 27.80%)d 6.88( 63.04%) 64. (0.00000) RY (16) C 1 s( 13.73%)p 3.08( 42.29%)d 3.20( 43.98%) 65. (0.00000) RY (17) C 1 s( 14.57%)p 3.11( 45.23%)d 2.76( 40.20%) 66. (0.00000) RY (18) C 1 s( 10.12%)p 4.49( 45.40%)d 4.40( 44.48%) 67. (0.00000) RY (19) C 1 s( 23.23%)p 1.22( 28.41%)d 2.08( 48.35%) 68. (0.00000) RY (20) C 1 s( 4.60%)p11.94( 54.91%)d 8.80( 40.49%) 69. (0.00000) RY (21) C 1 s( 8.63%)p 2.45( 21.11%)d 8.14( 70.26%) 70. (0.00000) RY (22) C 1 s( 40.21%)p 0.97( 39.00%)d 0.52( 20.79%) 71. (0.00354) RY ( 1) C 2 s( 1.22%)p71.98( 87.90%)d 8.91( 10.88%) 0.0000 0.0131 0.1056 0.0259 -0.0144 -0.0144 -0.0191 -0.0053 0.0115 0.0384 0.9291 -0.1028 -0.0551 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0179 0.0000 0.0000 0.0000 0.0000 -0.1954 -0.0316 -0.0891 -0.2465 72. (0.00120) RY ( 2) C 2 s( 0.00%)p 1.00( 98.34%)d 0.02( 1.66%) 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 -0.0330 0.9219 0.3182 0.1762 0.0000 0.0000 -0.0369 0.0144 0.0270 0.1197 0.0000 0.0000 0.0000 0.0000 73. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 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 0.0008 0.0151 0.0597 -0.0111 0.0000 0.0000 0.9808 0.0705 0.1708 -0.0028 0.0000 0.0000 0.0000 0.0000 74. (0.00054) RY ( 4) C 2 s( 64.49%)p 0.45( 29.24%)d 0.10( 6.27%) 0.0000 -0.0064 0.5249 0.6077 0.0086 0.0028 -0.4898 -0.0350 0.0573 0.0024 -0.1343 0.1729 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.1350 0.0349 0.0000 0.0000 0.0000 0.0000 -0.1287 0.0859 -0.0372 -0.1341 75. (0.00030) RY ( 5) C 2 s( 0.00%)p 1.00( 44.61%)d 1.24( 55.39%) 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 -0.0155 -0.2812 0.6008 -0.0766 0.0000 0.0000 -0.1168 -0.0396 0.5060 0.5316 0.0000 0.0000 0.0000 0.0000 76. (0.00027) RY ( 6) C 2 s( 38.90%)p 0.84( 32.74%)d 0.73( 28.36%) 0.0000 0.0113 0.6224 0.0392 -0.0020 0.0055 0.4740 0.1395 -0.1079 0.0060 -0.0827 -0.2544 0.0004 0.0000 0.0000 0.0000 0.0000 0.2529 -0.1154 0.0000 0.0000 0.0000 0.0000 0.2996 -0.2777 0.0082 -0.1985 77. (0.00019) RY ( 7) C 2 s( 9.09%)p 1.22( 11.04%)d 8.79( 79.87%) 0.0000 0.0099 0.0145 0.2949 0.0599 -0.0074 0.2600 -0.0170 -0.1176 0.0147 0.0793 0.0256 0.1466 0.0000 0.0000 0.0000 0.0000 0.1724 -0.0502 0.0000 0.0000 0.0000 0.0000 -0.1030 0.1618 -0.6523 0.5515 78. (0.00010) RY ( 8) C 2 s( 13.73%)p 3.69( 50.69%)d 2.59( 35.57%) 79. (0.00003) RY ( 9) C 2 s( 0.00%)p 1.00( 7.14%)d13.00( 92.86%) 80. (0.00003) RY (10) C 2 s( 0.00%)p 1.00( 11.96%)d 7.36( 88.04%) 81. (0.00002) RY (11) C 2 s( 8.10%)p 7.17( 58.04%)d 4.18( 33.86%) 82. (0.00001) RY (12) C 2 s( 5.72%)p 5.54( 31.70%)d10.93( 62.58%) 83. (0.00001) RY (13) C 2 s( 0.00%)p 1.00( 64.95%)d 0.54( 35.05%) 84. (0.00000) RY (14) C 2 s( 37.66%)p 0.66( 24.99%)d 0.99( 37.35%) 85. (0.00000) RY (15) C 2 s( 1.44%)p26.06( 37.42%)d42.58( 61.15%) 86. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 72.74%)d 0.37( 27.26%) 87. (0.00000) RY (17) C 2 s( 1.82%)p 7.76( 14.08%)d46.34( 84.11%) 88. (0.00000) RY (18) C 2 s( 15.05%)p 4.45( 66.92%)d 1.20( 18.03%) 89. (0.00000) RY (19) C 2 s( 8.11%)p 4.91( 39.84%)d 6.42( 52.05%) 90. (0.00000) RY (20) C 2 s( 2.45%)p29.02( 71.01%)d10.85( 26.54%) 91. (0.00000) RY (21) C 2 s( 13.58%)p 2.84( 38.60%)d 3.52( 47.82%) 92. (0.00000) RY (22) C 2 s( 78.72%)p 0.08( 5.91%)d 0.20( 15.37%) 93. (0.00489) RY ( 1) C 3 s( 0.08%)p99.99( 93.05%)d81.96( 6.86%) 0.0000 -0.0149 0.0095 0.0228 -0.0022 0.0145 -0.3752 -0.0207 -0.0220 -0.0172 0.6563 0.0280 0.0260 -0.0214 0.5889 -0.0843 0.0425 0.0877 0.0089 0.0227 0.0161 -0.0169 -0.1735 0.0453 -0.1185 0.0044 -0.1166 94. (0.00171) RY ( 2) C 3 s( 5.45%)p14.67( 80.01%)d 2.66( 14.54%) 0.0000 -0.0042 0.2265 0.0562 -0.0083 0.0253 -0.7105 0.0327 -0.0733 -0.0009 -0.5041 -0.0982 0.0279 0.0164 0.1440 0.0302 -0.0422 0.1897 0.1667 -0.0128 0.0605 -0.0716 0.1115 0.1312 0.0514 -0.1221 0.1594 95. (0.00086) RY ( 3) C 3 s( 3.86%)p20.94( 80.91%)d 3.94( 15.23%) 0.0000 -0.0037 0.1932 0.0324 -0.0159 -0.0039 0.3560 -0.0087 0.0083 -0.0188 -0.3880 -0.0358 0.2347 0.0170 0.6520 0.1257 -0.1839 -0.1840 -0.0423 0.1293 -0.0881 -0.1509 -0.1423 -0.1381 0.0076 0.1538 -0.0796 96. (0.00048) RY ( 4) C 3 s( 22.55%)p 1.51( 34.09%)d 1.92( 43.36%) 0.0000 -0.0038 0.4339 0.1908 -0.0295 0.0028 -0.0733 -0.0430 -0.0528 -0.0066 0.0255 0.4726 0.2179 0.0193 -0.1327 0.0387 -0.1997 0.1090 -0.0536 -0.0533 0.0663 0.4708 0.1035 -0.1873 0.0073 0.1126 -0.3624 97. (0.00033) RY ( 5) C 3 s( 14.85%)p 2.04( 30.30%)d 3.69( 54.84%) 0.0000 0.0102 0.3622 -0.1284 0.0266 0.0047 0.2806 0.0328 0.0538 0.0069 0.0795 -0.0993 0.0832 0.0305 0.1166 -0.4197 -0.0804 -0.0381 0.2617 -0.4760 0.0215 0.0162 0.2835 0.2347 -0.1475 -0.2929 0.0902 98. (0.00020) RY ( 6) C 3 s( 33.61%)p 0.87( 29.14%)d 1.11( 37.25%) 0.0000 0.0048 -0.0210 0.5737 0.0812 -0.0079 -0.0140 -0.0987 0.1234 0.0040 -0.0333 -0.2544 0.2896 0.0099 -0.0173 -0.2611 0.2187 -0.2287 -0.1882 0.0883 -0.0244 0.3601 -0.1492 0.2788 0.0439 0.0522 0.2050 99. (0.00013) RY ( 7) C 3 s( 24.16%)p 0.48( 11.49%)d 2.66( 64.35%) 0.0000 0.0007 0.3009 0.3862 -0.0442 0.0105 0.0921 -0.2365 -0.0112 0.0048 0.2092 0.0478 -0.0179 -0.0107 -0.0589 0.0094 0.0141 0.1266 -0.2053 0.2948 -0.0228 -0.4916 0.3993 -0.1428 0.1097 -0.1851 0.1735 100. (0.00008) RY ( 8) C 3 s( 9.84%)p 3.72( 36.58%)d 5.44( 53.58%) 101. (0.00003) RY ( 9) C 3 s( 0.79%)p39.14( 30.98%)d86.17( 68.22%) 102. (0.00003) RY (10) C 3 s( 23.17%)p 1.89( 43.73%)d 1.43( 33.10%) 103. (0.00001) RY (11) C 3 s( 12.86%)p 1.12( 14.42%)d 5.65( 72.72%) 104. (0.00001) RY (12) C 3 s( 14.82%)p 3.90( 57.83%)d 1.84( 27.35%) 105. (0.00001) RY (13) C 3 s( 3.36%)p 9.32( 31.26%)d19.49( 65.38%) 106. (0.00000) RY (14) C 3 s( 6.29%)p 3.58( 22.53%)d11.32( 71.18%) 107. (0.00000) RY (15) C 3 s( 9.16%)p 3.04( 27.80%)d 6.88( 63.04%) 108. (0.00000) RY (16) C 3 s( 13.73%)p 3.08( 42.29%)d 3.20( 43.98%) 109. (0.00000) RY (17) C 3 s( 14.57%)p 3.11( 45.23%)d 2.76( 40.20%) 110. (0.00000) RY (18) C 3 s( 10.12%)p 4.49( 45.40%)d 4.39( 44.48%) 111. (0.00000) RY (19) C 3 s( 23.23%)p 1.22( 28.41%)d 2.08( 48.35%) 112. (0.00000) RY (20) C 3 s( 4.60%)p11.94( 54.91%)d 8.80( 40.49%) 113. (0.00000) RY (21) C 3 s( 8.63%)p 2.45( 21.11%)d 8.14( 70.26%) 114. (0.00000) RY (22) C 3 s( 40.21%)p 0.97( 39.01%)d 0.52( 20.79%) 115. (0.00442) RY ( 1) C 4 s( 3.70%)p24.81( 91.76%)d 1.23( 4.55%) 0.0000 -0.0144 0.1911 -0.0140 0.0080 -0.0223 0.6510 0.0515 0.0221 0.0024 -0.1489 0.0828 -0.0086 -0.0189 0.6760 -0.0561 0.0237 0.0744 0.0130 -0.0114 -0.0824 0.0727 0.0381 0.0843 0.0010 -0.1245 -0.0591 116. (0.00263) RY ( 2) C 4 s( 14.19%)p 5.26( 74.57%)d 0.79( 11.24%) 0.0000 0.0122 0.3762 0.0033 0.0151 -0.0091 0.2686 0.0430 0.0063 -0.0065 0.7894 0.0110 0.0031 0.0127 -0.2113 -0.0588 -0.0015 0.0516 0.0893 0.0843 -0.1117 -0.0521 -0.2053 0.1558 0.0894 0.0306 0.0644 117. (0.00121) RY ( 3) C 4 s( 4.68%)p16.16( 75.72%)d 4.18( 19.60%) 0.0000 -0.0128 0.2075 0.0595 0.0092 -0.0002 -0.5499 -0.0316 -0.0137 0.0109 0.3290 0.1331 -0.0993 0.0046 0.5580 0.0721 -0.0324 -0.0046 -0.2039 -0.1187 0.0448 -0.1605 0.3032 0.0837 -0.0041 0.1007 0.0588 118. (0.00037) RY ( 4) C 4 s( 27.46%)p 1.09( 30.01%)d 1.55( 42.53%) 0.0000 0.0030 0.4732 0.2251 0.0009 0.0086 0.0970 0.0380 -0.0940 -0.0160 -0.2027 0.2939 0.2103 -0.0036 -0.2012 0.2222 0.1360 -0.0435 0.3573 -0.0597 0.2775 -0.1529 0.3232 -0.0668 -0.1586 0.2354 0.0487 119. (0.00026) RY ( 5) C 4 s( 15.53%)p 1.40( 21.71%)d 4.04( 62.76%) 0.0000 0.0057 0.3772 0.1121 -0.0200 -0.0011 -0.0746 -0.0273 -0.1470 -0.0162 -0.2088 0.1471 0.1639 0.0019 -0.1327 -0.2099 0.1874 0.1740 -0.6310 0.0799 -0.1094 0.1062 -0.2172 0.0456 -0.0012 0.1586 -0.3085 120. (0.00018) RY ( 6) C 4 s( 21.24%)p 2.55( 54.09%)d 1.16( 24.67%) 0.0000 0.0013 -0.0010 0.4609 0.0037 0.0023 0.0237 0.2013 -0.1399 0.0076 -0.0419 -0.2318 -0.5791 0.0117 0.0256 -0.2892 0.0702 0.0157 0.0800 0.2841 0.0826 -0.3084 -0.0340 -0.1001 -0.1607 0.0794 -0.1187 121. (0.00012) RY ( 7) C 4 s( 16.15%)p 1.69( 27.31%)d 3.50( 56.54%) 0.0000 -0.0046 0.3940 0.0789 0.0056 -0.0011 -0.1793 0.1065 -0.1224 0.0095 -0.0896 -0.3837 0.1531 0.0053 0.1336 0.0314 0.1305 -0.4059 0.0693 -0.0757 -0.0378 0.0853 -0.3004 -0.3547 0.1359 -0.3232 0.2059 122. (0.00009) RY ( 8) C 4 s( 6.40%)p 2.88( 18.40%)d11.75( 75.20%) 123. (0.00007) RY ( 9) C 4 s( 9.73%)p 4.95( 48.19%)d 4.32( 42.08%) 124. (0.00004) RY (10) C 4 s( 27.28%)p 0.78( 21.22%)d 1.89( 51.51%) 125. (0.00003) RY (11) C 4 s( 3.38%)p11.15( 37.72%)d17.42( 58.90%) 126. (0.00002) RY (12) C 4 s( 4.09%)p 1.33( 5.46%)d22.10( 90.45%) 127. (0.00001) RY (13) C 4 s( 1.02%)p46.01( 46.84%)d51.21( 52.14%) 128. (0.00001) RY (14) C 4 s( 23.60%)p 1.48( 35.00%)d 1.75( 41.40%) 129. (0.00000) RY (15) C 4 s( 5.63%)p 8.05( 45.32%)d 8.72( 49.06%) 130. (0.00000) RY (16) C 4 s( 10.20%)p 2.66( 27.11%)d 6.15( 62.69%) 131. (0.00000) RY (17) C 4 s( 33.23%)p 0.91( 30.36%)d 1.10( 36.41%) 132. (0.00000) RY (18) C 4 s( 10.41%)p 5.19( 54.08%)d 3.41( 35.51%) 133. (0.00000) RY (19) C 4 s( 11.97%)p 1.31( 15.68%)d 6.04( 72.35%) 134. (0.00000) RY (20) C 4 s( 28.36%)p 1.76( 49.82%)d 0.77( 21.82%) 135. (0.00000) RY (21) C 4 s( 18.20%)p 2.93( 53.29%)d 1.57( 28.51%) 136. (0.00000) RY (22) C 4 s( 3.58%)p10.24( 36.70%)d16.67( 59.72%) 137. (0.00477) RY ( 1) C 5 s( 13.23%)p 6.13( 81.15%)d 0.43( 5.63%) 0.0000 -0.0019 0.3559 0.0750 0.0018 0.0242 0.5873 -0.0943 -0.0253 0.0255 0.6644 0.1083 -0.0512 0.0000 0.0000 0.0000 0.0000 0.1302 -0.0261 0.0000 0.0000 0.0000 0.0000 0.1902 0.0373 -0.0246 -0.0216 138. (0.00198) RY ( 2) C 5 s( 2.01%)p43.09( 86.78%)d 5.56( 11.20%) 0.0000 0.0267 0.1080 -0.0880 0.0024 0.0183 0.6339 -0.0781 -0.0395 -0.0027 -0.6727 0.0141 -0.0727 0.0000 0.0000 0.0000 0.0000 0.1546 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0247 -0.2465 -0.1629 139. (0.00106) RY ( 3) C 5 s( 0.00%)p 1.00( 71.86%)d 0.39( 28.14%) 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 0.0035 0.7670 -0.3325 0.1406 0.0000 0.0000 -0.3595 0.0200 0.2009 0.3337 0.0000 0.0000 0.0000 0.0000 140. (0.00062) RY ( 4) C 5 s( 0.00%)p 1.00( 60.53%)d 0.65( 39.47%) 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 -0.0271 0.5405 0.5368 0.1557 0.0000 0.0000 0.1738 -0.3619 -0.2602 -0.4072 0.0000 0.0000 0.0000 0.0000 141. (0.00049) RY ( 5) C 5 s( 24.63%)p 0.41( 10.13%)d 2.65( 65.24%) 0.0000 -0.0026 -0.2734 0.4142 0.0051 -0.0056 0.0322 -0.0397 0.1039 -0.0155 0.0967 0.1950 0.2007 0.0000 0.0000 0.0000 0.0000 -0.0712 -0.5664 0.0000 0.0000 0.0000 0.0000 -0.2810 0.1348 -0.2131 -0.4289 142. (0.00036) RY ( 6) C 5 s( 37.61%)p 0.25( 9.28%)d 1.41( 53.11%) 0.0000 0.0008 -0.2019 0.5791 0.0063 -0.0074 0.1094 -0.1309 0.1614 -0.0064 -0.0080 0.1677 0.0965 0.0000 0.0000 0.0000 0.0000 0.1101 0.5377 0.0000 0.0000 0.0000 0.0000 -0.2392 -0.0858 -0.1865 0.3613 143. (0.00026) RY ( 7) C 5 s( 0.00%)p 1.00( 27.59%)d 2.62( 72.41%) 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 -0.0135 0.1106 0.5085 0.0698 0.0000 0.0000 0.2774 0.5389 -0.1477 0.5787 0.0000 0.0000 0.0000 0.0000 144. (0.00019) RY ( 8) C 5 s( 24.99%)p 2.24( 55.97%)d 0.76( 19.04%) 0.0000 -0.0009 0.3143 0.3875 -0.0305 -0.0076 0.0639 0.1826 0.1429 0.0065 -0.0253 -0.6489 -0.2829 0.0000 0.0000 0.0000 0.0000 -0.3717 0.0007 0.0000 0.0000 0.0000 0.0000 -0.1817 -0.0911 0.0290 -0.1003 145. (0.00008) RY ( 9) C 5 s( 34.78%)p 0.44( 15.33%)d 1.43( 49.89%) 146. (0.00006) RY (10) C 5 s( 2.13%)p31.64( 67.47%)d14.25( 30.40%) 147. (0.00004) RY (11) C 5 s( 0.00%)p 1.00( 8.36%)d10.96( 91.64%) 148. (0.00002) RY (12) C 5 s( 19.35%)p 0.74( 14.26%)d 3.43( 66.40%) 149. (0.00001) RY (13) C 5 s( 0.00%)p 1.00( 13.08%)d 6.65( 86.92%) 150. (0.00001) RY (14) C 5 s( 0.00%)p 1.00( 76.96%)d 0.30( 23.04%) 151. (0.00000) RY (15) C 5 s( 14.91%)p 1.59( 23.64%)d 4.12( 61.45%) 152. (0.00000) RY (16) C 5 s( 0.00%)p 1.00( 41.75%)d 1.40( 58.25%) 153. (0.00000) RY (17) C 5 s( 2.12%)p38.45( 81.61%)d 7.66( 16.27%) 154. (0.00000) RY (18) C 5 s( 11.17%)p 4.96( 55.39%)d 2.99( 33.44%) 155. (0.00000) RY (19) C 5 s( 69.50%)p 0.25( 17.43%)d 0.19( 13.07%) 156. (0.00000) RY (20) C 5 s( 13.11%)p 1.98( 26.01%)d 4.64( 60.89%) 157. (0.00000) RY (21) C 5 s( 14.58%)p 1.45( 21.11%)d 4.41( 64.30%) 158. (0.00000) RY (22) C 5 s( 15.86%)p 2.19( 34.67%)d 3.12( 49.47%) 159. (0.00442) RY ( 1) C 6 s( 3.70%)p24.81( 91.76%)d 1.23( 4.55%) 0.0000 -0.0144 0.1911 -0.0140 0.0080 -0.0223 0.6510 0.0515 0.0221 0.0024 -0.1489 0.0828 -0.0086 0.0189 -0.6760 0.0561 -0.0237 0.0744 0.0130 0.0114 0.0824 -0.0727 -0.0381 0.0843 0.0010 -0.1245 -0.0591 160. (0.00263) RY ( 2) C 6 s( 14.19%)p 5.26( 74.57%)d 0.79( 11.24%) 0.0000 0.0122 0.3762 0.0033 0.0151 -0.0091 0.2686 0.0430 0.0063 -0.0065 0.7894 0.0110 0.0031 -0.0127 0.2113 0.0588 0.0015 0.0516 0.0893 -0.0843 0.1117 0.0521 0.2053 0.1558 0.0894 0.0306 0.0644 161. (0.00121) RY ( 3) C 6 s( 4.68%)p16.16( 75.72%)d 4.18( 19.60%) 0.0000 -0.0128 0.2075 0.0595 0.0092 -0.0002 -0.5499 -0.0316 -0.0137 0.0109 0.3290 0.1331 -0.0993 -0.0046 -0.5580 -0.0721 0.0324 -0.0046 -0.2039 0.1187 -0.0448 0.1605 -0.3032 0.0837 -0.0041 0.1007 0.0588 162. (0.00037) RY ( 4) C 6 s( 27.46%)p 1.09( 30.01%)d 1.55( 42.53%) 0.0000 0.0030 0.4732 0.2251 0.0009 0.0086 0.0970 0.0380 -0.0940 -0.0160 -0.2027 0.2939 0.2103 0.0036 0.2012 -0.2222 -0.1360 -0.0435 0.3573 0.0597 -0.2775 0.1529 -0.3232 -0.0668 -0.1586 0.2354 0.0487 163. (0.00026) RY ( 5) C 6 s( 15.53%)p 1.40( 21.71%)d 4.04( 62.76%) 0.0000 0.0057 0.3772 0.1121 -0.0200 -0.0011 -0.0746 -0.0273 -0.1470 -0.0162 -0.2088 0.1471 0.1639 -0.0019 0.1327 0.2099 -0.1874 0.1740 -0.6310 -0.0799 0.1094 -0.1062 0.2172 0.0456 -0.0012 0.1586 -0.3085 164. (0.00018) RY ( 6) C 6 s( 21.24%)p 2.55( 54.09%)d 1.16( 24.67%) 0.0000 0.0013 -0.0010 0.4609 0.0037 0.0023 0.0237 0.2013 -0.1399 0.0076 -0.0419 -0.2318 -0.5791 -0.0117 -0.0256 0.2892 -0.0702 0.0157 0.0800 -0.2841 -0.0826 0.3084 0.0340 -0.1001 -0.1607 0.0794 -0.1187 165. (0.00012) RY ( 7) C 6 s( 16.15%)p 1.69( 27.31%)d 3.50( 56.54%) 0.0000 -0.0046 0.3940 0.0789 0.0056 -0.0011 -0.1793 0.1065 -0.1224 0.0095 -0.0896 -0.3837 0.1531 -0.0053 -0.1336 -0.0314 -0.1305 -0.4059 0.0693 0.0757 0.0378 -0.0853 0.3004 -0.3547 0.1359 -0.3232 0.2059 166. (0.00009) RY ( 8) C 6 s( 6.40%)p 2.88( 18.40%)d11.75( 75.20%) 167. (0.00007) RY ( 9) C 6 s( 9.73%)p 4.95( 48.19%)d 4.32( 42.08%) 168. (0.00004) RY (10) C 6 s( 27.28%)p 0.78( 21.22%)d 1.89( 51.51%) 169. (0.00003) RY (11) C 6 s( 3.38%)p11.15( 37.72%)d17.42( 58.90%) 170. (0.00002) RY (12) C 6 s( 4.09%)p 1.33( 5.46%)d22.10( 90.45%) 171. (0.00001) RY (13) C 6 s( 1.02%)p46.01( 46.84%)d51.21( 52.14%) 172. (0.00001) RY (14) C 6 s( 23.60%)p 1.48( 35.00%)d 1.75( 41.40%) 173. (0.00000) RY (15) C 6 s( 5.63%)p 8.05( 45.32%)d 8.72( 49.06%) 174. (0.00000) RY (16) C 6 s( 10.20%)p 2.66( 27.11%)d 6.15( 62.69%) 175. (0.00000) RY (17) C 6 s( 33.23%)p 0.91( 30.36%)d 1.10( 36.41%) 176. (0.00000) RY (18) C 6 s( 10.41%)p 5.19( 54.08%)d 3.41( 35.51%) 177. (0.00000) RY (19) C 6 s( 11.97%)p 1.31( 15.67%)d 6.05( 72.36%) 178. (0.00000) RY (20) C 6 s( 28.36%)p 1.76( 49.82%)d 0.77( 21.82%) 179. (0.00000) RY (21) C 6 s( 18.20%)p 2.93( 53.29%)d 1.57( 28.51%) 180. (0.00000) RY (22) C 6 s( 3.59%)p10.23( 36.70%)d16.64( 59.71%) 181. (0.00063) RY ( 1) H 7 s( 97.75%)p 0.02( 2.25%) 0.0045 0.9887 0.0018 -0.0211 0.0989 0.1106 182. (0.00012) RY ( 2) H 7 s( 5.86%)p16.06( 94.14%) -0.0031 -0.0294 0.2403 0.0703 0.8405 -0.4797 183. (0.00008) RY ( 3) H 7 s( 47.30%)p 1.11( 52.70%) 184. (0.00003) RY ( 4) H 7 s( 2.36%)p41.29( 97.64%) 185. (0.00001) RY ( 5) H 7 s( 46.79%)p 1.14( 53.21%) 186. (0.00114) RY ( 1) H 8 s( 99.27%)p 0.01( 0.73%) 0.0044 0.9964 0.0006 0.0488 0.0569 0.0404 187. (0.00011) RY ( 2) H 8 s( 0.06%)p99.99( 99.94%) 0.0022 0.0213 0.0118 0.3865 -0.8861 0.2547 188. (0.00007) RY ( 3) H 8 s( 39.84%)p 1.51( 60.16%) 189. (0.00004) RY ( 4) H 8 s( 6.86%)p13.57( 93.14%) 190. (0.00002) RY ( 5) H 8 s( 54.03%)p 0.85( 45.97%) 191. (0.00179) RY ( 1) H 9 s( 99.07%)p 0.01( 0.93%) 0.0057 0.9953 -0.0006 -0.0507 -0.0820 0.0000 192. (0.00014) RY ( 2) H 9 s( 3.39%)p28.53( 96.61%) 0.0035 0.0606 0.1737 -0.3175 0.9302 0.0000 193. (0.00009) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 194. (0.00003) RY ( 4) H 9 s( 18.02%)p 4.55( 81.98%) 195. (0.00002) RY ( 5) H 9 s( 79.62%)p 0.26( 20.38%) 196. (0.00279) RY ( 1) C 10 s( 0.00%)p 1.00( 95.67%)d 0.05( 4.33%) 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 -0.0191 0.9779 -0.0041 0.0026 0.0000 0.0000 -0.0631 -0.0043 0.1581 0.1198 0.0000 0.0000 0.0000 0.0000 197. (0.00187) RY ( 2) C 10 s( 5.27%)p16.25( 85.74%)d 1.70( 8.99%) 0.0000 -0.0088 0.2288 -0.0143 0.0101 -0.0183 0.8767 0.0072 0.0371 -0.0055 -0.2927 0.0369 -0.0033 0.0000 0.0000 0.0000 0.0000 0.1254 0.1943 0.0000 0.0000 0.0000 0.0000 0.1581 -0.0384 -0.0993 0.0085 198. (0.00020) RY ( 3) C 10 s( 30.25%)p 1.44( 43.51%)d 0.87( 26.23%) 0.0000 -0.0089 0.5391 0.1068 -0.0202 -0.0005 -0.2662 -0.0677 -0.0021 -0.0147 -0.5872 -0.0082 0.1207 0.0000 0.0000 0.0000 0.0000 0.3292 -0.3272 0.0000 0.0000 0.0000 0.0000 -0.1802 0.0865 0.0439 -0.0708 199. (0.00013) RY ( 4) C 10 s( 22.82%)p 2.45( 55.90%)d 0.93( 21.28%) 0.0000 0.0067 0.4095 0.2459 -0.0015 0.0086 -0.0034 0.2430 -0.0708 -0.0120 0.1346 0.5122 -0.4628 0.0000 0.0000 0.0000 0.0000 -0.3496 -0.1355 0.0000 0.0000 0.0000 0.0000 0.1236 -0.1142 0.2090 -0.0152 200. (0.00008) RY ( 5) C 10 s( 1.48%)p14.69( 21.74%)d51.86( 76.78%) 201. (0.00007) RY ( 6) C 10 s( 0.00%)p 1.00( 12.93%)d 6.74( 87.07%) 202. (0.00005) RY ( 7) C 10 s( 31.65%)p 1.22( 38.74%)d 0.94( 29.61%) 203. (0.00002) RY ( 8) C 10 s( 0.00%)p 1.00( 0.33%)d99.99( 99.67%) 204. (0.00001) RY ( 9) C 10 s( 40.25%)p 0.35( 13.98%)d 1.14( 45.77%) 205. (0.00000) RY (10) C 10 s( 0.00%)p 1.00( 72.07%)d 0.39( 27.93%) 206. (0.00000) RY (11) C 10 s( 32.52%)p 0.28( 9.14%)d 1.79( 58.34%) 207. (0.00000) RY (12) C 10 s( 25.67%)p 1.42( 36.46%)d 1.48( 37.87%) 208. (0.00000) RY (13) C 10 s( 9.29%)p 8.49( 78.89%)d 1.27( 11.82%) 209. (0.00000) RY (14) C 10 s( 0.00%)p 1.00( 64.04%)d 0.56( 35.96%) 210. (0.00000) RY (15) C 10 s( 11.80%)p 5.25( 61.91%)d 2.23( 26.29%) 211. (0.00000) RY (16) C 10 s( 16.30%)p 2.16( 35.20%)d 2.98( 48.50%) 212. (0.00000) RY (17) C 10 s( 0.00%)p 1.00( 51.94%)d 0.93( 48.06%) 213. (0.00000) RY (18) C 10 s( 28.69%)p 0.67( 19.21%)d 1.82( 52.10%) 214. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 3.16%)d30.69( 96.84%) 215. (0.00000) RY (20) C 10 s( 16.26%)p 0.33( 5.42%)d 4.82( 78.32%) 216. (0.00000) RY (21) C 10 s( 8.33%)p 7.24( 60.28%)d 3.77( 31.39%) 217. (0.00000) RY (22) C 10 s( 19.43%)p 1.76( 34.15%)d 2.39( 46.42%) 218. (0.00063) RY ( 1) H 11 s( 97.34%)p 0.03( 2.66%) 0.0039 0.9866 -0.0002 -0.0370 0.1056 -0.1188 219. (0.00008) RY ( 2) H 11 s( 49.83%)p 1.01( 50.17%) 220. (0.00005) RY ( 3) H 11 s( 9.27%)p 9.79( 90.73%) 221. (0.00003) RY ( 4) H 11 s( 18.63%)p 4.37( 81.37%) 222. (0.00001) RY ( 5) H 11 s( 24.99%)p 3.00( 75.01%) 223. (0.00063) RY ( 1) H 12 s( 97.34%)p 0.03( 2.66%) 0.0039 0.9866 -0.0002 -0.0370 0.1056 0.1188 224. (0.00008) RY ( 2) H 12 s( 49.83%)p 1.01( 50.17%) 225. (0.00005) RY ( 3) H 12 s( 9.27%)p 9.79( 90.73%) 226. (0.00003) RY ( 4) H 12 s( 18.63%)p 4.37( 81.37%) 227. (0.00001) RY ( 5) H 12 s( 24.99%)p 3.00( 75.01%) 228. (0.00096) RY ( 1) H 13 s( 98.94%)p 0.01( 1.06%) 0.0038 0.9947 0.0000 0.0683 0.0770 0.0000 229. (0.00009) RY ( 2) H 13 s( 47.50%)p 1.11( 52.50%) 230. (0.00005) RY ( 3) H 13 s( 30.30%)p 2.30( 69.70%) 231. (0.00005) RY ( 4) H 13 s( 0.00%)p 1.00(100.00%) 232. (0.00002) RY ( 5) H 13 s( 23.32%)p 3.29( 76.68%) 233. (0.00114) RY ( 1) H 14 s( 99.27%)p 0.01( 0.73%) 0.0044 0.9964 0.0006 0.0488 0.0569 -0.0404 234. (0.00011) RY ( 2) H 14 s( 0.06%)p99.99( 99.94%) 0.0022 0.0213 0.0118 0.3865 -0.8861 -0.2547 235. (0.00007) RY ( 3) H 14 s( 39.84%)p 1.51( 60.16%) 236. (0.00004) RY ( 4) H 14 s( 6.86%)p13.57( 93.14%) 237. (0.00002) RY ( 5) H 14 s( 54.03%)p 0.85( 45.97%) 238. (0.00063) RY ( 1) H 15 s( 97.75%)p 0.02( 2.25%) 0.0045 0.9887 0.0018 -0.0211 0.0989 -0.1106 239. (0.00012) RY ( 2) H 15 s( 5.86%)p16.06( 94.14%) -0.0031 -0.0294 0.2403 0.0703 0.8405 0.4797 240. (0.00008) RY ( 3) H 15 s( 47.30%)p 1.11( 52.70%) 241. (0.00003) RY ( 4) H 15 s( 2.36%)p41.29( 97.64%) 242. (0.00001) RY ( 5) H 15 s( 46.79%)p 1.14( 53.21%) 243. (0.00111) RY ( 1) H 16 s( 98.01%)p 0.02( 1.99%) 0.0047 0.9900 0.0007 -0.0432 -0.0480 -0.1252 244. (0.00015) RY ( 2) H 16 s( 8.80%)p10.37( 91.20%) -0.0005 -0.0538 0.2917 0.2335 0.5757 -0.7253 245. (0.00007) RY ( 3) H 16 s( 0.63%)p99.99( 99.37%) 246. (0.00005) RY ( 4) H 16 s( 14.44%)p 5.93( 85.56%) 247. (0.00003) RY ( 5) H 16 s( 78.19%)p 0.28( 21.81%) 248. (0.00100) RY ( 1) H 17 s( 97.32%)p 0.03( 2.68%) 0.0052 0.9865 -0.0032 0.0287 -0.0732 -0.1435 249. (0.00012) RY ( 2) H 17 s( 21.31%)p 3.69( 78.69%) -0.0047 -0.0061 0.4616 -0.4957 0.5828 -0.4489 250. (0.00009) RY ( 3) H 17 s( 14.24%)p 6.02( 85.76%) 251. (0.00004) RY ( 4) H 17 s( 0.93%)p99.99( 99.07%) 252. (0.00001) RY ( 5) H 17 s( 66.25%)p 0.51( 33.75%) 253. (0.00036) RY ( 1) H 18 s( 93.50%)p 0.07( 6.50%) -0.0062 0.9515 0.1719 0.0391 0.2520 0.0000 254. (0.00026) RY ( 2) H 18 s( 70.36%)p 0.42( 29.64%) -0.0186 -0.2868 0.7880 0.0020 0.5445 0.0000 255. (0.00008) RY ( 3) H 18 s( 0.00%)p 1.00(100.00%) 256. (0.00002) RY ( 4) H 18 s( 1.82%)p54.08( 98.18%) 257. (0.00001) RY ( 5) H 18 s( 34.44%)p 1.90( 65.56%) 258. (0.00111) RY ( 1) H 19 s( 98.01%)p 0.02( 1.99%) 0.0047 0.9900 0.0007 -0.0432 -0.0480 0.1252 259. (0.00015) RY ( 2) H 19 s( 8.80%)p10.37( 91.20%) -0.0005 -0.0538 0.2917 0.2335 0.5757 0.7253 260. (0.00007) RY ( 3) H 19 s( 0.63%)p99.99( 99.37%) 261. (0.00005) RY ( 4) H 19 s( 14.44%)p 5.93( 85.56%) 262. (0.00003) RY ( 5) H 19 s( 78.19%)p 0.28( 21.81%) 263. (0.00100) RY ( 1) H 20 s( 97.32%)p 0.03( 2.68%) 0.0052 0.9865 -0.0032 0.0287 -0.0732 0.1435 264. (0.00012) RY ( 2) H 20 s( 21.31%)p 3.69( 78.69%) -0.0047 -0.0061 0.4616 -0.4957 0.5828 0.4489 265. (0.00009) RY ( 3) H 20 s( 14.24%)p 6.02( 85.76%) 266. (0.00004) RY ( 4) H 20 s( 0.93%)p99.99( 99.07%) 267. (0.00001) RY ( 5) H 20 s( 66.25%)p 0.51( 33.75%) 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 2 152.1 279.7 151.8 285.5 2.7 27.0 94.4 2.6 9. BD ( 1) C 1- C 6 90.4 90.0 89.4 89.3 1.2 88.5 270.0 1.1 10. BD ( 1) C 1- H 19 71.0 203.6 70.0 200.9 2.7 -- -- -- 11. BD ( 1) C 1- H 20 49.4 326.0 50.2 329.7 2.9 -- -- -- 12. BD ( 1) C 2- C 3 152.1 99.7 153.0 94.4 2.6 28.2 285.5 2.7 14. BD ( 1) C 3- C 4 89.6 90.0 90.6 89.3 1.2 91.5 270.0 1.1 15. BD ( 1) C 3- H 16 109.0 203.6 110.0 200.9 2.7 -- -- -- 16. BD ( 1) C 3- H 17 130.6 326.0 129.8 329.7 2.9 -- -- -- 17. BD ( 1) C 4- C 5 35.0 139.1 36.0 140.2 1.2 -- -- -- 20. BD ( 1) C 5- C 6 35.0 319.1 -- -- -- 144.0 140.2 1.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. BD ( 1) C 1- C 2 30. BD*( 1) C 1- C 6 0.95 1.02 0.028 8. BD ( 1) C 1- C 2 32. BD*( 1) C 1- H 20 0.53 1.01 0.021 8. BD ( 1) C 1- C 2 37. BD*( 1) C 3- H 17 1.02 1.01 0.029 8. BD ( 1) C 1- C 2 44. BD*( 1) C 6- H 7 0.86 1.06 0.027 8. BD ( 1) C 1- C 2 93. RY ( 1) C 3 1.86 1.46 0.047 8. BD ( 1) C 1- C 2 159. RY ( 1) C 6 0.78 1.55 0.031 8. BD ( 1) C 1- C 2 161. RY ( 3) C 6 0.64 1.77 0.030 9. BD ( 1) C 1- C 6 29. BD*( 1) C 1- C 2 1.03 0.99 0.028 9. BD ( 1) C 1- C 6 31. BD*( 1) C 1- H 19 0.64 0.88 0.021 9. BD ( 1) C 1- C 6 32. BD*( 1) C 1- H 20 0.59 0.91 0.021 9. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 18 2.21 0.95 0.041 9. BD ( 1) C 1- C 6 43. BD*( 1) C 5- C 10 1.80 0.95 0.037 9. BD ( 1) C 1- C 6 71. RY ( 1) C 2 0.66 1.57 0.029 9. BD ( 1) C 1- C 6 137. RY ( 1) C 5 0.81 1.47 0.031 10. BD ( 1) C 1- H 19 28. LV ( 1) C 2 29.08 0.32 0.086 10. BD ( 1) C 1- H 19 31. BD*( 1) C 1- H 19 0.67 0.81 0.021 10. BD ( 1) C 1- H 19 33. BD*( 1) C 2- C 3 1.32 0.92 0.031 10. BD ( 1) C 1- H 19 44. BD*( 1) C 6- H 7 0.75 0.90 0.023 10. BD ( 1) C 1- H 19 45. BD*( 1) C 6- H 8 2.18 0.89 0.039 10. BD ( 1) C 1- H 19 159. RY ( 1) C 6 0.63 1.39 0.026 11. BD ( 1) C 1- H 20 28. LV ( 1) C 2 11.27 0.33 0.054 11. BD ( 1) C 1- H 20 33. BD*( 1) C 2- C 3 2.58 0.93 0.044 11. BD ( 1) C 1- H 20 41. BD*( 1) C 5- C 6 1.93 0.88 0.037 11. BD ( 1) C 1- H 20 45. BD*( 1) C 6- H 8 0.68 0.89 0.022 12. BD ( 1) C 2- C 3 32. BD*( 1) C 1- H 20 1.02 1.01 0.029 12. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 0.95 1.02 0.028 12. BD ( 1) C 2- C 3 37. BD*( 1) C 3- H 17 0.53 1.01 0.021 12. BD ( 1) C 2- C 3 40. BD*( 1) C 4- H 15 0.86 1.06 0.027 12. BD ( 1) C 2- C 3 49. RY ( 1) C 1 1.86 1.46 0.047 12. BD ( 1) C 2- C 3 115. RY ( 1) C 4 0.78 1.55 0.031 12. BD ( 1) C 2- C 3 117. RY ( 3) C 4 0.64 1.77 0.030 13. BD ( 1) C 2- H 18 30. BD*( 1) C 1- C 6 3.32 0.92 0.049 13. BD ( 1) C 2- H 18 32. BD*( 1) C 1- H 20 0.62 0.92 0.021 13. BD ( 1) C 2- H 18 35. BD*( 1) C 3- C 4 3.32 0.92 0.049 13. BD ( 1) C 2- H 18 37. BD*( 1) C 3- H 17 0.62 0.92 0.021 13. BD ( 1) C 2- H 18 49. RY ( 1) C 1 1.06 1.37 0.034 13. BD ( 1) C 2- H 18 93. RY ( 1) C 3 1.06 1.37 0.034 14. BD ( 1) C 3- C 4 33. BD*( 1) C 2- C 3 1.03 0.99 0.028 14. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 18 2.21 0.95 0.041 14. BD ( 1) C 3- C 4 36. BD*( 1) C 3- H 16 0.64 0.88 0.021 14. BD ( 1) C 3- C 4 37. BD*( 1) C 3- H 17 0.59 0.91 0.021 14. BD ( 1) C 3- C 4 43. BD*( 1) C 5- C 10 1.80 0.95 0.037 14. BD ( 1) C 3- C 4 71. RY ( 1) C 2 0.66 1.57 0.029 14. BD ( 1) C 3- C 4 137. RY ( 1) C 5 0.81 1.47 0.031 15. BD ( 1) C 3- H 16 28. LV ( 1) C 2 29.08 0.32 0.086 15. BD ( 1) C 3- H 16 29. BD*( 1) C 1- C 2 1.32 0.92 0.031 15. BD ( 1) C 3- H 16 36. BD*( 1) C 3- H 16 0.67 0.81 0.021 15. BD ( 1) C 3- H 16 39. BD*( 1) C 4- H 14 2.18 0.89 0.039 15. BD ( 1) C 3- H 16 40. BD*( 1) C 4- H 15 0.75 0.90 0.023 15. BD ( 1) C 3- H 16 115. RY ( 1) C 4 0.63 1.39 0.026 16. BD ( 1) C 3- H 17 28. LV ( 1) C 2 11.27 0.33 0.054 16. BD ( 1) C 3- H 17 29. BD*( 1) C 1- C 2 2.58 0.93 0.044 16. BD ( 1) C 3- H 17 38. BD*( 1) C 4- C 5 1.93 0.88 0.037 16. BD ( 1) C 3- H 17 39. BD*( 1) C 4- H 14 0.68 0.89 0.022 17. BD ( 1) C 4- C 5 37. BD*( 1) C 3- H 17 1.83 0.88 0.036 17. BD ( 1) C 4- C 5 43. BD*( 1) C 5- C 10 0.58 0.91 0.021 17. BD ( 1) C 4- C 5 44. BD*( 1) C 6- H 7 1.74 0.93 0.036 17. BD ( 1) C 4- C 5 47. BD*( 1) C 10- H 12 1.45 0.94 0.033 17. BD ( 1) C 4- C 5 93. RY ( 1) C 3 0.72 1.33 0.028 17. BD ( 1) C 4- C 5 159. RY ( 1) C 6 1.31 1.42 0.039 17. BD ( 1) C 4- C 5 196. RY ( 1) C 10 0.93 1.27 0.031 18. BD ( 1) C 4- H 14 36. BD*( 1) C 3- H 16 2.80 0.79 0.042 18. BD ( 1) C 4- H 14 37. BD*( 1) C 3- H 17 0.60 0.82 0.020 18. BD ( 1) C 4- H 14 42. BD*( 1) C 5- H 9 2.76 0.86 0.044 19. BD ( 1) C 4- H 15 33. BD*( 1) C 2- C 3 3.09 0.90 0.047 19. BD ( 1) C 4- H 15 36. BD*( 1) C 3- H 16 0.82 0.79 0.023 19. BD ( 1) C 4- H 15 41. BD*( 1) C 5- C 6 2.81 0.85 0.043 20. BD ( 1) C 5- C 6 32. BD*( 1) C 1- H 20 1.83 0.88 0.036 20. BD ( 1) C 5- C 6 40. BD*( 1) C 4- H 15 1.74 0.93 0.036 20. BD ( 1) C 5- C 6 43. BD*( 1) C 5- C 10 0.58 0.91 0.021 20. BD ( 1) C 5- C 6 46. BD*( 1) C 10- H 11 1.45 0.94 0.033 20. BD ( 1) C 5- C 6 49. RY ( 1) C 1 0.72 1.33 0.028 20. BD ( 1) C 5- C 6 115. RY ( 1) C 4 1.31 1.42 0.039 20. BD ( 1) C 5- C 6 196. RY ( 1) C 10 0.93 1.27 0.031 21. BD ( 1) C 5- H 9 39. BD*( 1) C 4- H 14 3.05 0.85 0.045 21. BD ( 1) C 5- H 9 45. BD*( 1) C 6- H 8 3.05 0.85 0.045 21. BD ( 1) C 5- H 9 48. BD*( 1) C 10- H 13 2.90 0.86 0.045 22. BD ( 1) C 5- C 10 30. BD*( 1) C 1- C 6 2.05 0.89 0.038 22. BD ( 1) C 5- C 10 35. BD*( 1) C 3- C 4 2.05 0.89 0.038 22. BD ( 1) C 5- C 10 38. BD*( 1) C 4- C 5 0.68 0.90 0.022 22. BD ( 1) C 5- C 10 41. BD*( 1) C 5- C 6 0.68 0.90 0.022 22. BD ( 1) C 5- C 10 116. RY ( 2) C 4 1.62 1.55 0.045 22. BD ( 1) C 5- C 10 160. RY ( 2) C 6 1.62 1.55 0.045 23. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 2 3.09 0.90 0.047 23. BD ( 1) C 6- H 7 31. BD*( 1) C 1- H 19 0.82 0.79 0.023 23. BD ( 1) C 6- H 7 38. BD*( 1) C 4- C 5 2.81 0.85 0.043 24. BD ( 1) C 6- H 8 31. BD*( 1) C 1- H 19 2.80 0.79 0.042 24. BD ( 1) C 6- H 8 32. BD*( 1) C 1- H 20 0.60 0.82 0.020 24. BD ( 1) C 6- H 8 42. BD*( 1) C 5- H 9 2.76 0.86 0.044 25. BD ( 1) C 10- H 11 41. BD*( 1) C 5- C 6 2.94 0.84 0.044 26. BD ( 1) C 10- H 12 38. BD*( 1) C 4- C 5 2.94 0.84 0.044 27. BD ( 1) C 10- H 13 42. BD*( 1) C 5- H 9 2.82 0.86 0.044 27. BD ( 1) C 10- H 13 138. RY ( 2) C 5 0.55 1.55 0.026 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H13) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22892 2. CR ( 1) C 2 1.99999 -10.31848 3. CR ( 1) C 3 1.99999 -10.22892 4. CR ( 1) C 4 1.99999 -10.19121 5. CR ( 1) C 5 1.99999 -10.19195 6. CR ( 1) C 6 1.99999 -10.19121 7. CR ( 1) C 10 1.99999 -10.16463 8. BD ( 1) C 1- C 2 1.98666 -0.66116 93(v),37(v),30(g),44(v) 159(v),161(v),32(g) 9. BD ( 1) C 1- C 6 1.98213 -0.56457 34(v),43(v),29(g),137(v) 71(v),31(g),32(g) 10. BD ( 1) C 1- H 19 1.85720 -0.49902 28(v),45(v),33(v),44(v) 31(g),159(v) 11. BD ( 1) C 1- H 20 1.92258 -0.50819 28(v),33(v),41(v),45(v) 12. BD ( 1) C 2- C 3 1.98666 -0.66116 49(v),32(v),35(g),40(v) 115(v),117(v),37(g) 13. BD ( 1) C 2- H 18 1.98122 -0.56697 30(v),35(v),49(v),93(v) 32(v),37(v) 14. BD ( 1) C 3- C 4 1.98213 -0.56457 34(v),43(v),33(g),137(v) 71(v),36(g),37(g) 15. BD ( 1) C 3- H 16 1.85720 -0.49902 28(v),39(v),29(v),40(v) 36(g),115(v) 16. BD ( 1) C 3- H 17 1.92258 -0.50819 28(v),29(v),38(v),39(v) 17. BD ( 1) C 4- C 5 1.97737 -0.53233 37(v),44(v),47(v),159(v) 196(v),93(v),43(g) 18. BD ( 1) C 4- H 14 1.97529 -0.47656 36(v),42(v),37(v) 19. BD ( 1) C 4- H 15 1.97884 -0.47738 33(v),41(v),36(v) 20. BD ( 1) C 5- C 6 1.97737 -0.53233 32(v),40(v),46(v),115(v) 196(v),49(v),43(g) 21. BD ( 1) C 5- H 9 1.96705 -0.46322 39(v),45(v),48(v) 22. BD ( 1) C 5- C 10 1.98042 -0.52861 30(v),35(v),116(v),160(v) 38(g),41(g) 23. BD ( 1) C 6- H 7 1.97884 -0.47738 29(v),38(v),31(v) 24. BD ( 1) C 6- H 8 1.97529 -0.47656 31(v),42(v),32(v) 25. BD ( 1) C 10- H 11 1.98846 -0.46694 41(v) 26. BD ( 1) C 10- H 12 1.98846 -0.46694 38(v) 27. BD ( 1) C 10- H 13 1.98895 -0.46743 42(v),138(v) ------ non-Lewis ---------------------------------- 28. LV ( 1) C 2 0.40181 -0.18012 29. BD*( 1) C 1- C 2 0.01560 0.42080 30. BD*( 1) C 1- C 6 0.01509 0.35685 31. BD*( 1) C 1- H 19 0.01269 0.31196 32. BD*( 1) C 1- H 20 0.01293 0.34822 33. BD*( 1) C 2- C 3 0.01560 0.42080 34. BD*( 1) C 2- H 18 0.01308 0.38335 35. BD*( 1) C 3- C 4 0.01509 0.35685 36. BD*( 1) C 3- H 16 0.01269 0.31196 37. BD*( 1) C 3- H 17 0.01293 0.34822 38. BD*( 1) C 4- C 5 0.01949 0.36911 39. BD*( 1) C 4- H 14 0.01467 0.38680 40. BD*( 1) C 4- H 15 0.01040 0.39815 41. BD*( 1) C 5- C 6 0.01949 0.36911 42. BD*( 1) C 5- H 9 0.02468 0.38770 43. BD*( 1) C 5- C 10 0.01116 0.38173 44. BD*( 1) C 6- H 7 0.01040 0.39815 45. BD*( 1) C 6- H 8 0.01467 0.38680 46. BD*( 1) C 10- H 11 0.00526 0.40424 47. BD*( 1) C 10- H 12 0.00526 0.40424 48. BD*( 1) C 10- H 13 0.00858 0.39828 49. RY ( 1) C 1 0.00489 0.80255 50. RY ( 2) C 1 0.00171 0.94394 51. RY ( 3) C 1 0.00086 1.45553 52. RY ( 4) C 1 0.00048 1.56795 53. RY ( 5) C 1 0.00033 1.55125 54. RY ( 6) C 1 0.00020 4.62510 55. RY ( 7) C 1 0.00013 2.15867 56. RY ( 8) C 1 0.00008 2.51201 57. RY ( 9) C 1 0.00003 2.11208 58. RY (10) C 1 0.00003 1.74743 59. RY (11) C 1 0.00001 2.15392 60. RY (12) C 1 0.00001 2.23862 61. RY (13) C 1 0.00001 1.90717 62. RY (14) C 1 0.00000 2.89930 63. RY (15) C 1 0.00000 1.82117 64. RY (16) C 1 0.00000 4.86418 65. RY (17) C 1 0.00000 2.41394 66. RY (18) C 1 0.00000 5.17340 67. RY (19) C 1 0.00000 4.48954 68. RY (20) C 1 0.00000 2.15761 69. RY (21) C 1 0.00000 4.03899 70. RY (22) C 1 0.00000 10.38366 71. RY ( 1) C 2 0.00354 1.00347 72. RY ( 2) C 2 0.00120 1.13132 73. RY ( 3) C 2 0.00063 1.81166 74. RY ( 4) C 2 0.00054 1.32750 75. RY ( 5) C 2 0.00030 2.19058 76. RY ( 6) C 2 0.00027 0.87051 77. RY ( 7) C 2 0.00019 2.04583 78. RY ( 8) C 2 0.00010 1.72391 79. RY ( 9) C 2 0.00003 2.74442 80. RY (10) C 2 0.00003 2.00630 81. RY (11) C 2 0.00002 0.61583 82. RY (12) C 2 0.00001 1.42351 83. RY (13) C 2 0.00001 1.98870 84. RY (14) C 2 0.00000 3.06592 85. RY (15) C 2 0.00000 2.44418 86. RY (16) C 2 0.00000 3.09508 87. RY (17) C 2 0.00000 3.19668 88. RY (18) C 2 0.00000 3.38055 89. RY (19) C 2 0.00000 4.14499 90. RY (20) C 2 0.00000 2.26735 91. RY (21) C 2 0.00000 2.87432 92. RY (22) C 2 0.00000 14.70982 93. RY ( 1) C 3 0.00489 0.80255 94. RY ( 2) C 3 0.00171 0.94394 95. RY ( 3) C 3 0.00086 1.45553 96. RY ( 4) C 3 0.00048 1.56795 97. RY ( 5) C 3 0.00033 1.55125 98. RY ( 6) C 3 0.00020 4.62510 99. RY ( 7) C 3 0.00013 2.15867 100. RY ( 8) C 3 0.00008 2.51201 101. RY ( 9) C 3 0.00003 2.11208 102. RY (10) C 3 0.00003 1.74743 103. RY (11) C 3 0.00001 2.15392 104. RY (12) C 3 0.00001 2.23862 105. RY (13) C 3 0.00001 1.90717 106. RY (14) C 3 0.00000 2.89930 107. RY (15) C 3 0.00000 1.82117 108. RY (16) C 3 0.00000 4.86415 109. RY (17) C 3 0.00000 2.41393 110. RY (18) C 3 0.00000 5.17388 111. RY (19) C 3 0.00000 4.48946 112. RY (20) C 3 0.00000 2.15762 113. RY (21) C 3 0.00000 4.03885 114. RY (22) C 3 0.00000 10.38343 115. RY ( 1) C 4 0.00442 0.89069 116. RY ( 2) C 4 0.00263 1.02360 117. RY ( 3) C 4 0.00121 1.10738 118. RY ( 4) C 4 0.00037 1.86600 119. RY ( 5) C 4 0.00026 2.04856 120. RY ( 6) C 4 0.00018 3.42767 121. RY ( 7) C 4 0.00012 1.58597 122. RY ( 8) C 4 0.00009 2.62439 123. RY ( 9) C 4 0.00007 2.52810 124. RY (10) C 4 0.00004 3.94278 125. RY (11) C 4 0.00003 1.67975 126. RY (12) C 4 0.00002 2.39275 127. RY (13) C 4 0.00001 2.96682 128. RY (14) C 4 0.00001 1.54616 129. RY (15) C 4 0.00000 3.09952 130. RY (16) C 4 0.00000 3.91355 131. RY (17) C 4 0.00000 2.91005 132. RY (18) C 4 0.00000 3.88551 133. RY (19) C 4 0.00000 5.37434 134. RY (20) C 4 0.00000 6.82130 135. RY (21) C 4 0.00000 3.13939 136. RY (22) C 4 0.00000 3.02602 137. RY ( 1) C 5 0.00477 0.90427 138. RY ( 2) C 5 0.00198 1.08352 139. RY ( 3) C 5 0.00106 1.37410 140. RY ( 4) C 5 0.00062 1.71835 141. RY ( 5) C 5 0.00049 2.78429 142. RY ( 6) C 5 0.00036 2.35680 143. RY ( 7) C 5 0.00026 2.39851 144. RY ( 8) C 5 0.00019 1.83917 145. RY ( 9) C 5 0.00008 1.98263 146. RY (10) C 5 0.00006 2.93669 147. RY (11) C 5 0.00004 1.94453 148. RY (12) C 5 0.00002 2.45514 149. RY (13) C 5 0.00001 3.04549 150. RY (14) C 5 0.00001 1.66993 151. RY (15) C 5 0.00000 1.72098 152. RY (16) C 5 0.00000 2.41255 153. RY (17) C 5 0.00000 2.02739 154. RY (18) C 5 0.00000 3.44873 155. RY (19) C 5 0.00000 15.40315 156. RY (20) C 5 0.00000 1.99967 157. RY (21) C 5 0.00000 4.33610 158. RY (22) C 5 0.00000 6.07925 159. RY ( 1) C 6 0.00442 0.89069 160. RY ( 2) C 6 0.00263 1.02360 161. RY ( 3) C 6 0.00121 1.10738 162. RY ( 4) C 6 0.00037 1.86600 163. RY ( 5) C 6 0.00026 2.04856 164. RY ( 6) C 6 0.00018 3.42767 165. RY ( 7) C 6 0.00012 1.58597 166. RY ( 8) C 6 0.00009 2.62439 167. RY ( 9) C 6 0.00007 2.52810 168. RY (10) C 6 0.00004 3.94278 169. RY (11) C 6 0.00003 1.67975 170. RY (12) C 6 0.00002 2.39275 171. RY (13) C 6 0.00001 2.96682 172. RY (14) C 6 0.00001 1.54616 173. RY (15) C 6 0.00000 3.09953 174. RY (16) C 6 0.00000 3.91356 175. RY (17) C 6 0.00000 2.91003 176. RY (18) C 6 0.00000 3.88553 177. RY (19) C 6 0.00000 5.37270 178. RY (20) C 6 0.00000 6.82139 179. RY (21) C 6 0.00000 3.14006 180. RY (22) C 6 0.00000 3.02689 181. RY ( 1) H 7 0.00063 0.57581 182. RY ( 2) H 7 0.00012 2.10499 183. RY ( 3) H 7 0.00008 2.19873 184. RY ( 4) H 7 0.00003 2.52659 185. RY ( 5) H 7 0.00001 2.15149 186. RY ( 1) H 8 0.00114 0.64395 187. RY ( 2) H 8 0.00011 2.03812 188. RY ( 3) H 8 0.00007 2.12102 189. RY ( 4) H 8 0.00004 2.62403 190. RY ( 5) H 8 0.00002 2.10050 191. RY ( 1) H 9 0.00179 0.54590 192. RY ( 2) H 9 0.00014 2.09985 193. RY ( 3) H 9 0.00009 2.03200 194. RY ( 4) H 9 0.00003 2.79023 195. RY ( 5) H 9 0.00002 2.19652 196. RY ( 1) C 10 0.00279 0.73435 197. RY ( 2) C 10 0.00187 0.86170 198. RY ( 3) C 10 0.00020 1.21982 199. RY ( 4) C 10 0.00013 2.26100 200. RY ( 5) C 10 0.00008 1.13622 201. RY ( 6) C 10 0.00007 1.31050 202. RY ( 7) C 10 0.00005 1.27253 203. RY ( 8) C 10 0.00002 1.29413 204. RY ( 9) C 10 0.00001 0.98180 205. RY (10) C 10 0.00000 1.56255 206. RY (11) C 10 0.00000 7.75760 207. RY (12) C 10 0.00000 4.03194 208. RY (13) C 10 0.00000 2.09951 209. RY (14) C 10 0.00000 3.66399 210. RY (15) C 10 0.00000 2.74110 211. RY (16) C 10 0.00000 2.64196 212. RY (17) C 10 0.00000 2.28381 213. RY (18) C 10 0.00000 2.55278 214. RY (19) C 10 0.00000 3.30510 215. RY (20) C 10 0.00000 6.02328 216. RY (21) C 10 0.00000 5.16953 217. RY (22) C 10 0.00000 7.15528 218. RY ( 1) H 11 0.00063 0.53378 219. RY ( 2) H 11 0.00008 2.16085 220. RY ( 3) H 11 0.00005 2.06869 221. RY ( 4) H 11 0.00003 2.31215 222. RY ( 5) H 11 0.00001 2.17717 223. RY ( 1) H 12 0.00063 0.53378 224. RY ( 2) H 12 0.00008 2.16085 225. RY ( 3) H 12 0.00005 2.06869 226. RY ( 4) H 12 0.00003 2.31215 227. RY ( 5) H 12 0.00001 2.17717 228. RY ( 1) H 13 0.00096 0.59743 229. RY ( 2) H 13 0.00009 2.11233 230. RY ( 3) H 13 0.00005 2.43307 231. RY ( 4) H 13 0.00005 1.92191 232. RY ( 5) H 13 0.00002 2.19523 233. RY ( 1) H 14 0.00114 0.64395 234. RY ( 2) H 14 0.00011 2.03812 235. RY ( 3) H 14 0.00007 2.12102 236. RY ( 4) H 14 0.00004 2.62403 237. RY ( 5) H 14 0.00002 2.10050 238. RY ( 1) H 15 0.00063 0.57581 239. RY ( 2) H 15 0.00012 2.10499 240. RY ( 3) H 15 0.00008 2.19873 241. RY ( 4) H 15 0.00003 2.52659 242. RY ( 5) H 15 0.00001 2.15149 243. RY ( 1) H 16 0.00111 0.78475 244. RY ( 2) H 16 0.00015 1.95181 245. RY ( 3) H 16 0.00007 1.98781 246. RY ( 4) H 16 0.00005 2.57937 247. RY ( 5) H 16 0.00003 1.92752 248. RY ( 1) H 17 0.00100 0.57349 249. RY ( 2) H 17 0.00012 2.13334 250. RY ( 3) H 17 0.00009 2.51699 251. RY ( 4) H 17 0.00004 1.99147 252. RY ( 5) H 17 0.00001 2.07163 253. RY ( 1) H 18 0.00036 1.21188 254. RY ( 2) H 18 0.00026 2.03836 255. RY ( 3) H 18 0.00008 2.02304 256. RY ( 4) H 18 0.00002 1.77763 257. RY ( 5) H 18 0.00001 2.02768 258. RY ( 1) H 19 0.00111 0.78475 259. RY ( 2) H 19 0.00015 1.95181 260. RY ( 3) H 19 0.00007 1.98781 261. RY ( 4) H 19 0.00005 2.57937 262. RY ( 5) H 19 0.00003 1.92752 263. RY ( 1) H 20 0.00100 0.57349 264. RY ( 2) H 20 0.00012 2.13334 265. RY ( 3) H 20 0.00009 2.51699 266. RY ( 4) H 20 0.00004 1.99147 267. RY ( 5) H 20 0.00001 2.07163 ------------------------------- Total Lewis 53.25461 ( 98.6197%) Valence non-Lewis 0.67156 ( 1.2436%) Rydberg non-Lewis 0.07383 ( 0.1367%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 9 initial TOPO matrices: NLS = 1; NBI = 8; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 5/9 0.05270948 5 9 0 44 0 1.018 1.000 2 32/45 0.04754662 30 44 -8 168 0 0.319 0.135 3 49/205 0.04712420 46 168 -8 0 0 0.034 0.014 QPNRT(49/205): D(0)=0.05287203; D(w)=0.04712420; dbmax=0.034; dbrms=0.014 Timing(sec): search=22.75; Gram matrix=2.51; minimize=0.06; other=0.30 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 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 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 4. C 0 0 1 0 1 0 0 0 0 0 0 0 0 1 1 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 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 0 1 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 0 1 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. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. C 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 13.68 2 11.97 C 1- C 2, ( C 1- H 19) 3 11.97 C 2- C 3, ( C 3- H 16) 4 7.27 C 1- C 2, ( C 1- H 20) 5 7.27 C 2- C 3, ( C 3- H 17) 6 2.62 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3- C 4, ( C 4- H 15), C 2 7 2.62 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- H 17), ( C 6- H 7), C 2 8 2.12 C 1- C 2, ( C 1- H 19), ( C 3- H 16), H 19 9 2.12 ( C 1- H 19), C 2- C 3, ( C 3- H 16), H 16 10 2.00 C 1- C 6, ( C 1- H 19), ( C 6- H 8), C 2 11 2.00 C 3- C 4, ( C 3- H 16), ( C 4- H 14), C 2 12 1.91 ( C 5- H 9), C 5- C 10, ( C 10- H 13), H 9 13 1.86 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 14 1.86 C 4- C 5, ( C 4- H 14), ( C 5- H 9), H 14 15 1.79 ( C 1- C 2), C 2- C 3, ( C 3- H 17), H 17 16 1.79 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 17 1.70 ( C 4- C 5), C 5- C 10, ( C 10- H 12), C 4 18 1.70 ( C 5- C 6), C 5- C 10, ( C 10- H 11), C 6 19 1.63 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 19), ( C 2- H 18), C 6 20 1.63 C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- H 16), C 4 21 1.27 ( C 5- H 9), C 5- C 10, ( C 10- H 13), H 13 22 1.24 C 2- C 3, ( C 3- C 4), ( C 3- H 16), C 4- C 5, ( C 5- C 10), C 10 23 1.24 C 1- C 2, ( C 1- C 6), ( C 1- H 19), C 5- C 6, ( C 5- C 10), C 10 24 1.21 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 25 1.21 C 4- C 5, ( C 4- H 15), ( C 5- C 6), H 15 26 1.19 C 3- C 4, ( C 3- H 17), ( C 4- H 14), C 2 27 1.19 C 1- C 6, ( C 1- H 20), ( C 6- H 8), C 2 28 1.04 C 1- C 2, ( C 1- C 6), C 5- C 6, ( C 5- C 10) 29 1.04 C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 10) 30 1.03 C 1- C 2, C 1- C 2, ( C 1- C 6), ( C 1- H 19), ( C 2- H 18), H 18 31 1.03 C 2- C 3, C 2- C 3, ( C 2- H 18), ( C 3- C 4), ( C 3- H 16), H 18 32 1.00 ( C 4- C 5), C 5- C 10, ( C 10- H 12), H 12 33 1.00 ( C 5- C 6), C 5- C 10, ( C 10- H 11), H 11 34 0.71 ( C 1- H 20), C 2- C 3, ( C 3- H 17), H 17 35 0.71 C 1- C 2, ( C 1- H 20), ( C 3- H 17), H 20 36 0.50 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 37 0.50 C 4- C 5, ( C 4- H 14), ( C 5- H 9), H 9 38 0.20 C 1- C 2, ( C 1- H 19), ( C 5- H 9), C 5- C 10, ( C 10- H 13), H 9 39 0.20 C 2- C 3, ( C 3- H 16), ( C 5- H 9), C 5- C 10, ( C 10- H 13), H 9 40 0.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 41 0.16 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 42 0.16 C 1- C 2, ( C 1- H 19), C 4- C 5, ( C 4- H 14), ( C 5- H 9), H 14 43 0.16 C 2- C 3, ( C 3- H 16), C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 others 0.35 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.3022 0.0000 0.0000 0.0000 1.0093 0.0000 0.0000 0.0000 c --- 1.0383 0.0000 0.0000 0.0000 0.9352 0.0000 0.0000 0.0000 i --- 0.2639 0.0000 0.0000 0.0000 0.0740 0.0000 0.0000 0.0000 2. C t 1.3022 0.1162 1.3022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0383 --- 1.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2639 --- 0.2639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.3022 0.0000 1.0093 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0383 --- 0.9352 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2639 --- 0.0740 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0093 0.0340 1.0203 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9352 --- 0.9946 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0740 --- 0.0257 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0203 0.0000 1.0203 0.0000 0.0000 0.9139 c 0.0000 0.0000 0.0000 0.9946 --- 0.9946 0.0000 0.0000 0.7227 i 0.0000 0.0000 0.0000 0.0257 --- 0.0257 0.0000 0.0000 0.1912 6. C t 1.0093 0.0000 0.0000 0.0000 1.0203 0.0340 0.9613 0.9423 0.0000 c 0.9352 0.0000 0.0000 0.0000 0.9946 --- 0.7431 0.7358 0.0000 i 0.0740 0.0000 0.0000 0.0000 0.0257 --- 0.2181 0.2065 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9613 0.0125 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7431 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2181 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9423 0.0000 0.0202 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7358 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2065 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9139 0.0000 0.0000 0.0000 0.0330 c 0.0000 0.0000 0.0000 0.0000 0.7227 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.1912 0.0000 0.0000 0.0000 --- 10. C t 0.0000 0.0000 0.0000 0.0000 1.0455 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9683 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0772 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. 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 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9423 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7358 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2065 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9613 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.8566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.8566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2445 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 0.0000 0.9467 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7227 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2240 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7734 0.8566 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5478 0.6121 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2256 0.2445 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.9423 0.9613 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7358 0.7431 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2065 0.2181 0.0000 0.0000 0.0000 5. C t 1.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. 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 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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. C t 0.0249 0.9723 0.9723 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7696 0.7696 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2027 0.2027 0.1965 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.9723 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7696 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2027 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.9723 0.0000 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7696 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2027 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9642 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7677 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1965 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 0.0202 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 0.0125 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 0.0219 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 0.0249 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 0.0207 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 0.7734 0.8566 c 0.5478 0.6121 i 0.2256 0.2445 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. H 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. C 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 0.0219 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0249 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9414 3.1334 0.8080 7.8829 2. C 3.5510 2.7992 0.7517 7.3344 3. C 3.9414 3.1334 0.8080 7.8829 4. C 3.9331 3.4087 0.5244 7.9342 5. C 4.0000 3.6801 0.3199 8.0000 6. C 3.9331 3.4087 0.5244 7.9342 7. H 0.9613 0.7431 0.2181 1.9475 8. H 0.9423 0.7358 0.2065 1.9250 9. H 0.9139 0.7227 0.1912 1.8939 10. C 3.9543 3.2752 0.6791 7.9584 11. H 0.9723 0.7696 0.2027 1.9647 12. H 0.9723 0.7696 0.2027 1.9647 13. H 0.9642 0.7677 0.1965 1.9538 14. H 0.9423 0.7358 0.2065 1.9250 15. H 0.9613 0.7431 0.2181 1.9475 16. H 0.7734 0.5478 0.2256 1.5906 17. H 0.8566 0.6121 0.2445 1.7631 18. H 0.9467 0.7227 0.2240 1.9347 19. H 0.7734 0.5478 0.2256 1.5906 20. H 0.8566 0.6121 0.2445 1.7631 $NRTSTR STR ! Wgt=13.68%; rhoNL=0.74539; D(0)=0.05287 BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=11.97%; rhoNL=1.23682; D(0)=0.06809 BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=11.97%; rhoNL=1.23682; D(0)=0.06809 BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=7.27%; rhoNL=1.33401; D(0)=0.07071 BOND D 1 2 S 1 6 S 1 19 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=7.27%; rhoNL=1.33401; D(0)=0.07071 BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.62%; rhoNL=3.20604; D(0)=0.10960 LONE 2 1 END BOND D 1 2 S 1 6 S 1 19 S 2 18 D 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.62%; rhoNL=3.20604; D(0)=0.10960 LONE 2 1 END BOND D 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.12%; rhoNL=2.42482; D(0)=0.09532 LONE 19 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.12%; rhoNL=2.42482; D(0)=0.09532 LONE 16 1 END BOND S 1 2 S 1 6 S 1 20 D 2 3 S 2 18 S 3 4 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.00%; rhoNL=2.85318; D(0)=0.10339 LONE 2 1 END BOND S 1 2 D 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=2.00%; rhoNL=2.85318; D(0)=0.10339 LONE 2 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 D 3 4 S 3 17 S 4 5 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.91%; rhoNL=2.59437; D(0)=0.09859 LONE 9 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 D 5 10 S 6 7 S 6 8 S 10 11 S 10 12 END END STR ! Wgt=1.86%; rhoNL=2.58754; D(0)=0.09846 LONE 8 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 D 5 6 S 5 10 S 6 7 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.86%; rhoNL=2.58754; D(0)=0.09846 LONE 14 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 D 4 5 S 4 15 S 5 6 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.79%; rhoNL=2.61193; D(0)=0.09893 LONE 17 1 END BOND S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.79%; rhoNL=2.61193; D(0)=0.09893 LONE 20 1 END BOND D 1 2 S 1 6 S 1 19 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.70%; rhoNL=2.47002; D(0)=0.09620 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 14 S 4 15 S 5 6 S 5 9 D 5 10 S 6 7 S 6 8 S 10 11 S 10 13 END END STR ! Wgt=1.70%; rhoNL=2.47002; D(0)=0.09620 LONE 6 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 9 D 5 10 S 6 7 S 6 8 S 10 12 S 10 13 END END STR ! Wgt=1.63%; rhoNL=3.12443; D(0)=0.10819 LONE 6 1 END BOND T 1 2 S 1 20 S 2 3 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.63%; rhoNL=3.12443; D(0)=0.10819 LONE 4 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 T 2 3 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.27%; rhoNL=2.59011; D(0)=0.09851 LONE 13 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 D 5 10 S 6 7 S 6 8 S 10 11 S 10 12 END END STR ! Wgt=1.24%; rhoNL=3.15098; D(0)=0.10865 LONE 10 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 17 D 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.24%; rhoNL=3.15098; D(0)=0.10865 LONE 10 1 END BOND D 1 2 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 D 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.21%; rhoNL=2.67644; D(0)=0.10014 LONE 7 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 14 S 4 15 D 5 6 S 5 9 S 5 10 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.21%; rhoNL=2.67644; D(0)=0.10014 LONE 15 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 D 4 5 S 4 14 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.19%; rhoNL=2.94947; D(0)=0.10512 LONE 2 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 D 3 4 S 3 16 S 4 5 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.19%; rhoNL=2.94947; D(0)=0.10512 LONE 2 1 END BOND S 1 2 D 1 6 S 1 19 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.04%; rhoNL=2.57241; D(0)=0.09817 BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 D 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.04%; rhoNL=2.57241; D(0)=0.09817 BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 16 S 3 17 D 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.03%; rhoNL=3.30473; D(0)=0.11127 LONE 18 1 END BOND T 1 2 S 1 20 S 2 3 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.03%; rhoNL=3.30473; D(0)=0.11127 LONE 18 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 T 2 3 S 3 17 S 4 5 S 4 14 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 10 11 S 10 12 S 10 13 END END STR ! Wgt=1.00%; rhoNL=2.67911; D(0)=0.10019 LONE 12 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 14 S 4 15 S 5 6 S 5 9 D 5 10 S 6 7 S 6 8 S 10 11 S 10 13 END END STR ! Wgt=1.00%; rhoNL=2.67911; D(0)=0.10019 LONE 11 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 18 S 3 4 S 3 16 S 3 17 S 4 5 S 4 14 S 4 15 S 5 9 D 5 10 S 6 7 S 6 8 S 10 12 S 10 13 END END $END NBO analysis completed in 28.19 CPU seconds (28 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-13362/557328/Gau-4769.EUF" Read unf file /scratch/webmo-13362/557328/Gau-4769.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H13(+1) 4-methylcyclohexylium 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= -274.436623383 dipole= 0.197454792460 -2.682674861933 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\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) 4-methylcyclohexylium\ \1,1\C\C,1,1.435850094\C,2,1.435850094,1,124.1824417\C,3,1.528333227,2 ,117.0830888,1,10.90487119,0\C,4,1.535988728,3,112.3806142,2,-33.05526 743,0\C,1,1.528333227,2,117.0830888,3,-10.90487119,0\H,6,1.090816753,1 ,108.9123884,2,155.8882635,0\H,6,1.094015625,1,108.605241,2,-88.276194 88,0\H,5,1.097320275,6,108.0039656,1,62.78148568,0\C,5,1.528525869,6,1 11.313881,1,-178.7563268,0\H,10,1.092270477,5,110.9547612,6,-178.44786 06,0\H,10,1.092270477,5,110.9547612,6,-58.4174835,0\H,10,1.0936468,5,1 10.924667,6,61.56732796,0\H,4,1.094015625,3,108.605241,2,88.27619488,0 \H,4,1.090816753,3,108.9123884,2,-155.8882635,0\H,3,1.116152972,2,100. 447829,1,-111.0270531,0\H,3,1.099353886,2,109.2434588,1,144.4422206,0\ H,2,1.088078331,1,117.8208129,6,174.0312768,0\H,1,1.116152972,2,100.44 7829,3,111.0270531,0\H,1,1.099353886,2,109.2434588,3,-144.4422206,0\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-274.4366234\RMSD=6.022e-09\Dipo le=-2.3661825,-0.2572333,1.2532934\Quadrupole=3.9369865,-4.8424449,0.9 054584,0.5002414,-2.23185,-0.2649623\PG=CS [SG(C3H3),X(C4H10)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 12 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.4 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:29:18 2021.