Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273855/Gau-630771.inp" -scrdir="/scratch/webmo-1704971/273855/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 630772. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------- C6H10 cyclohexene ----------------- Symbolic Z-matrix: Charge = 0 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 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5065 B2 1.33133 B3 1.5065 B4 1.53408 B5 1.53408 B6 1.09578 B7 1.09339 B8 1.09578 B9 1.09339 B10 1.09836 B11 1.09524 B12 1.08641 B13 1.08641 B14 1.09836 B15 1.09524 A1 123.56823 A2 123.56823 A3 112.13201 A4 112.13201 A5 109.13485 A6 110.1902 A7 109.05256 A8 110.62587 A9 109.29466 A10 109.54752 A11 119.34276 A12 117.08866 A13 109.29466 A14 109.54752 D1 -1.65693 D2 -13.77166 D3 -13.77166 D4 -76.36954 D5 166.78014 D6 60.2139 D7 177.26699 D8 108.56744 D9 -136.41391 D10 178.56475 D11 166.01129 D12 108.56744 D13 -136.41391 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 1.506499 3 6 0 1.109305 0.000000 2.242634 4 6 0 2.497153 -0.036296 1.657739 5 6 0 2.487743 -0.410430 0.170009 6 6 0 1.380196 0.338285 -0.577953 7 1 0 1.553122 1.416531 -0.487286 8 1 0 1.410029 0.103971 -1.645520 9 1 0 2.319769 -1.488805 0.071881 10 1 0 3.463380 -0.202411 -0.277600 11 1 0 2.975503 0.942532 1.797255 12 1 0 3.113935 -0.744458 2.221328 13 1 0 1.029421 0.023720 3.325839 14 1 0 -0.967223 0.003664 2.001214 15 1 0 -0.330095 -0.982704 -0.362926 16 1 0 -0.747600 0.711584 -0.366454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506499 0.000000 3 C 2.501992 1.331335 0.000000 4 C 2.997531 2.501992 1.506499 0.000000 5 C 2.527098 2.853686 2.522760 1.534081 0.000000 6 C 1.534081 2.522760 2.853686 2.527098 1.531888 7 H 2.157822 2.897228 3.107410 2.757360 2.154841 8 H 2.169499 3.454594 3.901152 3.480379 2.173068 9 H 2.757360 3.107410 2.897228 2.157822 1.095782 10 H 3.480379 3.901152 3.454594 2.169499 1.093386 11 H 3.601681 3.134728 2.137620 1.098356 2.171714 12 H 3.896807 3.280517 2.138507 1.095238 2.170622 13 H 3.481591 2.090519 1.086406 2.222700 3.503491 14 H 2.222700 1.086406 2.090519 3.481591 3.932122 15 H 1.098356 2.137620 3.134728 3.601681 2.924334 16 H 1.095238 2.138507 3.280517 3.896807 3.466144 6 7 8 9 10 6 C 0.000000 7 H 1.095782 0.000000 8 H 1.093386 1.756358 0.000000 9 H 2.154841 3.056369 2.512773 0.000000 10 H 2.173068 2.512773 2.486228 1.756358 0.000000 11 H 2.924334 2.732576 3.873834 3.052589 2.419492 12 H 3.466144 3.800342 4.309947 2.409330 2.580808 13 H 3.932122 4.093178 4.986553 3.813262 4.354315 14 H 3.503491 3.813262 4.354315 4.093178 4.986553 15 H 2.171714 3.052589 2.419492 2.732576 3.873834 16 H 2.170622 2.409330 2.580808 3.800342 4.309947 11 12 13 14 15 11 H 0.000000 12 H 1.744975 0.000000 13 H 2.639700 2.480975 0.000000 14 H 4.058098 4.154996 2.396168 0.000000 15 H 4.393164 4.312363 4.058098 2.639700 0.000000 16 H 4.312363 4.871153 4.154996 2.480975 1.744975 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005582 1.498755 0.048447 2 6 0 -0.005582 0.665644 1.303573 3 6 0 0.005582 -0.665644 1.303573 4 6 0 -0.005582 -1.498755 0.048447 5 6 0 -0.368780 -0.671321 -1.191249 6 6 0 0.368780 0.671321 -1.191249 7 1 0 1.448794 0.486152 -1.195727 8 1 0 0.142857 1.234878 -2.100565 9 1 0 -1.448794 -0.486152 -1.195727 10 1 0 -0.142857 -1.234878 -2.100565 11 1 0 0.979241 -1.966230 -0.085630 12 1 0 -0.708582 -2.330224 0.166755 13 1 0 0.020075 -1.197916 2.250544 14 1 0 -0.020075 1.197916 2.250544 15 1 0 -0.979241 1.966230 -0.085630 16 1 0 0.708582 2.330224 0.166755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7313376 4.5519929 2.5520933 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 117 symmetry adapted cartesian basis functions of A symmetry. There are 117 symmetry adapted cartesian basis functions of B symmetry. There are 111 symmetry adapted basis functions of A symmetry. There are 111 symmetry adapted basis functions of B symmetry. 222 basis functions, 332 primitive gaussians, 234 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7391958924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 222 RedAO= T EigKep= 1.78D-05 NBF= 111 111 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 111 111 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 (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) 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. SCF Done: E(RB3LYP) = -234.718835784 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0049 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.16684 -10.16683 -10.16337 -10.16313 -10.16206 Alpha occ. eigenvalues -- -10.16118 -0.83299 -0.74186 -0.74149 -0.62078 Alpha occ. eigenvalues -- -0.59934 -0.51064 -0.49456 -0.44839 -0.42765 Alpha occ. eigenvalues -- -0.41060 -0.39110 -0.38164 -0.38029 -0.32937 Alpha occ. eigenvalues -- -0.31968 -0.30733 -0.24475 Alpha virt. eigenvalues -- 0.00046 0.01453 0.02473 0.02663 0.02887 Alpha virt. eigenvalues -- 0.04553 0.04584 0.06404 0.06615 0.07417 Alpha virt. eigenvalues -- 0.09064 0.10056 0.10501 0.10790 0.11310 Alpha virt. eigenvalues -- 0.11919 0.11924 0.14159 0.14442 0.15755 Alpha virt. eigenvalues -- 0.16704 0.16966 0.18154 0.18648 0.19327 Alpha virt. eigenvalues -- 0.19764 0.20664 0.21863 0.22887 0.23108 Alpha virt. eigenvalues -- 0.23339 0.24801 0.25987 0.26282 0.26588 Alpha virt. eigenvalues -- 0.27718 0.29131 0.29202 0.32006 0.34457 Alpha virt. eigenvalues -- 0.39750 0.41438 0.42891 0.43738 0.46358 Alpha virt. eigenvalues -- 0.47308 0.48539 0.50612 0.52251 0.53464 Alpha virt. eigenvalues -- 0.53564 0.54605 0.55404 0.57259 0.58517 Alpha virt. eigenvalues -- 0.58618 0.62579 0.62667 0.63962 0.65016 Alpha virt. eigenvalues -- 0.65270 0.67173 0.68845 0.69089 0.70767 Alpha virt. eigenvalues -- 0.71785 0.72225 0.73783 0.74044 0.76048 Alpha virt. eigenvalues -- 0.76884 0.80593 0.81946 0.82695 0.86952 Alpha virt. eigenvalues -- 0.87322 0.90885 0.96156 0.97799 1.02081 Alpha virt. eigenvalues -- 1.02165 1.06827 1.08710 1.12372 1.16052 Alpha virt. eigenvalues -- 1.17021 1.17884 1.19373 1.24950 1.25505 Alpha virt. eigenvalues -- 1.25796 1.28353 1.30705 1.32052 1.33827 Alpha virt. eigenvalues -- 1.37090 1.37992 1.38743 1.39770 1.41980 Alpha virt. eigenvalues -- 1.48868 1.49262 1.53339 1.54659 1.65413 Alpha virt. eigenvalues -- 1.71070 1.72931 1.80240 1.81113 1.81539 Alpha virt. eigenvalues -- 1.86139 1.89250 1.94287 1.94642 1.99396 Alpha virt. eigenvalues -- 2.03841 2.13507 2.13847 2.15773 2.16474 Alpha virt. eigenvalues -- 2.22998 2.24254 2.27385 2.32520 2.32720 Alpha virt. eigenvalues -- 2.33629 2.35927 2.39496 2.40245 2.47416 Alpha virt. eigenvalues -- 2.49233 2.50292 2.58087 2.59616 2.67528 Alpha virt. eigenvalues -- 2.70303 2.72766 2.73357 2.76488 2.78665 Alpha virt. eigenvalues -- 2.79998 2.83363 2.83570 2.86542 2.91424 Alpha virt. eigenvalues -- 2.91883 2.99183 3.02071 3.09350 3.12067 Alpha virt. eigenvalues -- 3.14992 3.22346 3.26503 3.30070 3.31688 Alpha virt. eigenvalues -- 3.35037 3.36815 3.39431 3.39745 3.45217 Alpha virt. eigenvalues -- 3.48153 3.49274 3.49860 3.52441 3.55501 Alpha virt. eigenvalues -- 3.58357 3.59282 3.60187 3.61042 3.63325 Alpha virt. eigenvalues -- 3.63833 3.66223 3.67434 3.70104 3.71664 Alpha virt. eigenvalues -- 3.73366 3.75163 3.82148 3.82656 3.86026 Alpha virt. eigenvalues -- 3.89617 3.94681 3.99053 4.21964 4.22263 Alpha virt. eigenvalues -- 4.27092 4.31011 4.39300 4.41406 4.53632 Alpha virt. eigenvalues -- 4.54010 4.55651 4.94342 23.74879 23.88413 Alpha virt. eigenvalues -- 23.96088 24.00818 24.07656 24.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.16684 -10.16683 -10.16337 -10.16313 -10.16206 1 1 C 1S 0.39777 0.39774 -0.01290 0.01260 -0.01087 2 2S 0.32714 0.32714 -0.01067 0.01044 -0.00896 3 2PX 0.00006 0.00008 -0.00000 -0.00014 0.00000 4 2PY -0.00014 -0.00021 -0.00018 0.00013 -0.00027 5 2PZ -0.00015 0.00006 -0.00027 0.00027 0.00032 6 3S 0.01515 0.01521 -0.00013 -0.00021 -0.00001 7 3PX -0.00039 -0.00038 0.00041 0.00044 -0.00003 8 3PY 0.00034 0.00080 0.00049 0.00006 0.00082 9 3PZ 0.00154 -0.00022 0.00044 -0.00046 -0.00068 10 4S -0.00546 -0.01150 0.00733 -0.00727 0.00301 11 4PX -0.00084 -0.00039 -0.00018 -0.00065 -0.00031 12 4PY 0.00319 0.00607 -0.00140 0.00043 0.00094 13 4PZ 0.00127 0.00064 0.00049 -0.00038 -0.00150 14 5S -0.01203 -0.00189 0.01327 -0.01774 -0.00358 15 5PX 0.00065 0.00037 0.00060 -0.00146 -0.00032 16 5PY 0.00044 -0.00105 -0.00293 0.00323 0.00096 17 5PZ -0.00239 0.00359 0.00056 0.00085 0.00460 18 6D 0 -0.00005 -0.00011 0.00011 -0.00001 -0.00004 19 6D+1 0.00003 0.00001 0.00003 0.00004 -0.00000 20 6D-1 -0.00009 0.00006 -0.00001 -0.00009 -0.00002 21 6D+2 -0.00013 -0.00019 0.00001 0.00009 -0.00000 22 6D-2 -0.00000 -0.00003 -0.00010 -0.00004 -0.00000 23 7D 0 -0.00083 -0.00096 -0.00128 0.00008 -0.00023 24 7D+1 0.00032 0.00065 0.00004 -0.00046 0.00015 25 7D-1 -0.00054 -0.00015 -0.00057 0.00097 0.00176 26 7D+2 0.00130 0.00177 -0.00019 -0.00086 0.00067 27 7D-2 0.00015 0.00067 0.00176 0.00036 0.00020 28 2 C 1S 0.01004 0.01078 -0.00232 0.00055 0.39780 29 2S 0.00813 0.00886 -0.00190 0.00046 0.32754 30 2PX 0.00000 -0.00002 -0.00008 -0.00006 -0.00000 31 2PY 0.00039 0.00012 -0.00001 -0.00001 -0.00024 32 2PZ -0.00021 -0.00036 -0.00012 0.00001 -0.00008 33 3S 0.00198 0.00045 -0.00050 0.00013 0.01492 34 3PX -0.00003 0.00008 0.00031 0.00029 0.00001 35 3PY -0.00162 0.00044 0.00038 -0.00009 0.00099 36 3PZ -0.00015 0.00123 0.00078 -0.00024 0.00069 37 4S 0.00441 0.00445 -0.00162 0.00116 -0.00502 38 4PX 0.00022 0.00010 0.00068 -0.00008 -0.00003 39 4PY -0.00444 -0.00019 -0.00117 0.00066 0.00179 40 4PZ -0.00266 -0.00131 0.00106 -0.00148 0.00126 41 5S 0.00427 -0.00691 -0.00744 0.02585 -0.00465 42 5PX -0.00023 -0.00035 -0.00069 0.00028 0.00009 43 5PY 0.00385 -0.00123 -0.00029 -0.00369 -0.00345 44 5PZ -0.00486 0.00120 0.00159 -0.00288 -0.00063 45 6D 0 0.00004 0.00002 -0.00001 0.00008 0.00031 46 6D+1 0.00002 -0.00002 0.00005 -0.00006 -0.00002 47 6D-1 -0.00021 -0.00012 -0.00008 0.00003 0.00007 48 6D+2 -0.00017 0.00006 0.00007 -0.00001 -0.00049 49 6D-2 -0.00000 0.00001 0.00003 -0.00004 -0.00001 50 7D 0 -0.00177 0.00046 -0.00008 -0.00081 0.00194 51 7D+1 -0.00014 -0.00000 -0.00069 0.00013 -0.00003 52 7D-1 0.00527 0.00178 0.00071 -0.00188 0.00098 53 7D+2 -0.00027 -0.00039 -0.00063 0.00011 0.00171 54 7D-2 -0.00003 -0.00024 -0.00034 0.00024 0.00002 55 3 C 1S -0.01004 0.01078 -0.00232 -0.00055 0.39780 56 2S -0.00813 0.00886 -0.00190 -0.00046 0.32754 57 2PX 0.00000 0.00002 0.00008 -0.00006 0.00000 58 2PY 0.00039 -0.00012 0.00001 -0.00001 0.00024 59 2PZ 0.00021 -0.00036 -0.00012 -0.00001 -0.00008 60 3S -0.00198 0.00045 -0.00050 -0.00013 0.01492 61 3PX -0.00003 -0.00008 -0.00031 0.00029 -0.00001 62 3PY -0.00162 -0.00044 -0.00038 -0.00009 -0.00099 63 3PZ 0.00015 0.00123 0.00078 0.00024 0.00069 64 4S -0.00441 0.00445 -0.00162 -0.00116 -0.00502 65 4PX 0.00022 -0.00010 -0.00068 -0.00008 0.00003 66 4PY -0.00444 0.00019 0.00117 0.00066 -0.00179 67 4PZ 0.00266 -0.00131 0.00106 0.00148 0.00126 68 5S -0.00427 -0.00691 -0.00744 -0.02585 -0.00465 69 5PX -0.00023 0.00035 0.00069 0.00028 -0.00009 70 5PY 0.00385 0.00123 0.00029 -0.00369 0.00345 71 5PZ 0.00486 0.00120 0.00159 0.00288 -0.00063 72 6D 0 -0.00004 0.00002 -0.00001 -0.00008 0.00031 73 6D+1 0.00002 0.00002 -0.00005 -0.00006 0.00002 74 6D-1 -0.00021 0.00012 0.00008 0.00003 -0.00007 75 6D+2 0.00017 0.00006 0.00007 0.00001 -0.00049 76 6D-2 0.00000 0.00001 0.00003 0.00004 -0.00001 77 7D 0 0.00177 0.00046 -0.00008 0.00081 0.00194 78 7D+1 -0.00014 0.00000 0.00069 0.00013 0.00003 79 7D-1 0.00527 -0.00178 -0.00071 -0.00188 -0.00098 80 7D+2 0.00027 -0.00039 -0.00063 -0.00011 0.00171 81 7D-2 0.00003 -0.00024 -0.00034 -0.00024 0.00002 82 4 C 1S -0.39777 0.39774 -0.01290 -0.01260 -0.01087 83 2S -0.32714 0.32714 -0.01067 -0.01044 -0.00896 84 2PX 0.00006 -0.00008 0.00000 -0.00014 -0.00000 85 2PY -0.00014 0.00021 0.00018 0.00013 0.00027 86 2PZ 0.00015 0.00006 -0.00027 -0.00027 0.00032 87 3S -0.01515 0.01521 -0.00013 0.00021 -0.00001 88 3PX -0.00039 0.00038 -0.00041 0.00044 0.00003 89 3PY 0.00034 -0.00080 -0.00049 0.00006 -0.00082 90 3PZ -0.00154 -0.00022 0.00044 0.00046 -0.00068 91 4S 0.00546 -0.01150 0.00733 0.00727 0.00301 92 4PX -0.00084 0.00039 0.00018 -0.00065 0.00031 93 4PY 0.00319 -0.00607 0.00140 0.00043 -0.00094 94 4PZ -0.00127 0.00064 0.00049 0.00038 -0.00150 95 5S 0.01203 -0.00189 0.01327 0.01774 -0.00358 96 5PX 0.00065 -0.00037 -0.00060 -0.00146 0.00032 97 5PY 0.00044 0.00105 0.00293 0.00323 -0.00096 98 5PZ 0.00239 0.00359 0.00056 -0.00085 0.00460 99 6D 0 0.00005 -0.00011 0.00011 0.00001 -0.00004 100 6D+1 0.00003 -0.00001 -0.00003 0.00004 0.00000 101 6D-1 -0.00009 -0.00006 0.00001 -0.00009 0.00002 102 6D+2 0.00013 -0.00019 0.00001 -0.00009 -0.00000 103 6D-2 0.00000 -0.00003 -0.00010 0.00004 -0.00000 104 7D 0 0.00083 -0.00096 -0.00128 -0.00008 -0.00023 105 7D+1 0.00032 -0.00065 -0.00004 -0.00046 -0.00015 106 7D-1 -0.00054 0.00015 0.00057 0.00097 -0.00176 107 7D+2 -0.00130 0.00177 -0.00019 0.00086 0.00067 108 7D-2 -0.00015 0.00067 0.00176 -0.00036 0.00020 109 5 C 1S -0.01261 0.01295 0.39788 0.39790 0.00197 110 2S -0.01030 0.01060 0.32723 0.32737 0.00163 111 2PX -0.00007 0.00005 0.00029 -0.00002 0.00000 112 2PY 0.00020 -0.00010 0.00027 -0.00025 -0.00003 113 2PZ -0.00017 0.00029 0.00012 0.00008 0.00010 114 3S -0.00121 0.00089 0.01533 0.01414 -0.00008 115 3PX 0.00013 0.00005 -0.00085 -0.00050 0.00003 116 3PY -0.00038 -0.00045 -0.00039 0.00020 0.00021 117 3PZ -0.00014 -0.00061 -0.00073 -0.00027 -0.00076 118 4S -0.00322 0.00579 -0.00533 -0.01450 -0.00081 119 4PX 0.00002 -0.00067 -0.00114 -0.00173 -0.00184 120 4PY 0.00026 0.00002 -0.00190 -0.00152 0.00090 121 4PZ -0.00010 0.00089 -0.00442 -0.00287 -0.00057 122 5S -0.00567 0.00918 -0.00607 -0.01655 0.01024 123 5PX -0.00104 0.00170 0.00129 -0.00061 0.00189 124 5PY -0.00113 -0.00169 0.00002 0.00006 -0.00206 125 5PZ -0.00012 0.00219 -0.00081 -0.00164 0.00205 126 6D 0 -0.00007 0.00007 0.00004 0.00008 -0.00008 127 6D+1 -0.00002 0.00011 0.00009 0.00002 0.00002 128 6D-1 0.00001 -0.00016 0.00014 0.00010 -0.00004 129 6D+2 0.00003 0.00004 0.00001 0.00007 0.00006 130 6D-2 -0.00001 -0.00003 0.00007 -0.00007 0.00005 131 7D 0 0.00073 0.00029 0.00062 -0.00066 0.00054 132 7D+1 -0.00004 -0.00120 -0.00133 -0.00018 -0.00055 133 7D-1 -0.00055 0.00207 0.00153 0.00059 0.00085 134 7D+2 -0.00046 -0.00017 0.00115 0.00045 -0.00066 135 7D-2 -0.00001 -0.00020 -0.00188 0.00014 -0.00036 136 6 C 1S 0.01261 0.01295 0.39788 -0.39790 0.00197 137 2S 0.01030 0.01060 0.32723 -0.32737 0.00163 138 2PX -0.00007 -0.00005 -0.00029 -0.00002 -0.00000 139 2PY 0.00020 0.00010 -0.00027 -0.00025 0.00003 140 2PZ 0.00017 0.00029 0.00012 -0.00008 0.00010 141 3S 0.00121 0.00089 0.01533 -0.01414 -0.00008 142 3PX 0.00013 -0.00005 0.00085 -0.00050 -0.00003 143 3PY -0.00038 0.00045 0.00039 0.00020 -0.00021 144 3PZ 0.00014 -0.00061 -0.00073 0.00027 -0.00076 145 4S 0.00322 0.00579 -0.00533 0.01450 -0.00081 146 4PX 0.00002 0.00067 0.00114 -0.00173 0.00184 147 4PY 0.00026 -0.00002 0.00190 -0.00152 -0.00090 148 4PZ 0.00010 0.00089 -0.00442 0.00287 -0.00057 149 5S 0.00567 0.00918 -0.00607 0.01655 0.01024 150 5PX -0.00104 -0.00170 -0.00129 -0.00061 -0.00189 151 5PY -0.00113 0.00169 -0.00002 0.00006 0.00206 152 5PZ 0.00012 0.00219 -0.00081 0.00164 0.00205 153 6D 0 0.00007 0.00007 0.00004 -0.00008 -0.00008 154 6D+1 -0.00002 -0.00011 -0.00009 0.00002 -0.00002 155 6D-1 0.00001 0.00016 -0.00014 0.00010 0.00004 156 6D+2 -0.00003 0.00004 0.00001 -0.00007 0.00006 157 6D-2 0.00001 -0.00003 0.00007 0.00007 0.00005 158 7D 0 -0.00073 0.00029 0.00062 0.00066 0.00054 159 7D+1 -0.00004 0.00120 0.00133 -0.00018 0.00055 160 7D-1 -0.00055 -0.00207 -0.00153 0.00059 -0.00085 161 7D+2 0.00046 -0.00017 0.00115 -0.00045 -0.00066 162 7D-2 0.00001 -0.00020 -0.00188 -0.00014 -0.00036 163 7 H 1S -0.00008 0.00004 -0.00013 -0.00004 0.00012 164 2S -0.00097 -0.00087 -0.00262 0.00164 -0.00013 165 3S -0.00004 -0.00161 0.00194 -0.00280 -0.00198 166 4PX 0.00023 0.00015 0.00155 -0.00133 0.00002 167 4PY -0.00002 0.00014 -0.00036 0.00028 0.00014 168 4PZ 0.00013 -0.00019 0.00001 -0.00018 -0.00020 169 8 H 1S 0.00002 -0.00021 0.00003 -0.00015 -0.00015 170 2S -0.00023 -0.00253 -0.00508 0.00139 -0.00091 171 3S -0.00070 -0.00048 0.00068 -0.00224 -0.00059 172 4PX -0.00002 -0.00006 -0.00026 0.00036 -0.00012 173 4PY -0.00000 0.00028 0.00099 -0.00061 0.00014 174 4PZ -0.00006 -0.00055 -0.00163 0.00097 -0.00022 175 9 H 1S 0.00008 0.00004 -0.00013 0.00004 0.00012 176 2S 0.00097 -0.00087 -0.00262 -0.00164 -0.00013 177 3S 0.00004 -0.00161 0.00194 0.00280 -0.00198 178 4PX 0.00023 -0.00015 -0.00155 -0.00133 -0.00002 179 4PY -0.00002 -0.00014 0.00036 0.00028 -0.00014 180 4PZ -0.00013 -0.00019 0.00001 0.00018 -0.00020 181 10 H 1S -0.00002 -0.00021 0.00003 0.00015 -0.00015 182 2S 0.00023 -0.00253 -0.00508 -0.00139 -0.00091 183 3S 0.00070 -0.00048 0.00068 0.00224 -0.00059 184 4PX -0.00002 0.00006 0.00026 0.00036 0.00012 185 4PY -0.00000 -0.00028 -0.00099 -0.00061 -0.00014 186 4PZ 0.00006 -0.00055 -0.00163 -0.00097 -0.00022 187 11 H 1S -0.00002 -0.00011 0.00009 -0.00015 -0.00003 188 2S 0.00332 -0.00242 -0.00038 -0.00119 -0.00094 189 3S -0.00198 0.00126 -0.00122 0.00002 -0.00113 190 4PX -0.00141 0.00134 -0.00008 0.00020 0.00015 191 4PY 0.00066 -0.00065 -0.00019 -0.00004 -0.00013 192 4PZ 0.00022 -0.00015 -0.00006 -0.00003 -0.00002 193 12 H 1S -0.00008 0.00003 -0.00018 0.00004 -0.00008 194 2S 0.00263 -0.00289 -0.00247 -0.00036 -0.00103 195 3S -0.00161 0.00059 -0.00019 -0.00166 -0.00082 196 4PX 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-0.00007 220 4PX -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 221 4PY -0.00001 -0.00003 -0.00000 0.00000 -0.00000 222 4PZ -0.00001 -0.00008 -0.00000 0.00000 0.00000 211 212 213 214 215 211 15 H 1S 0.08307 212 2S 0.08553 0.17790 213 3S 0.01635 0.05339 0.03720 214 4PX 0.00000 0.00000 0.00000 0.00118 215 4PY 0.00000 0.00000 0.00000 0.00000 0.00055 216 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 217 16 H 1S -0.00001 -0.00076 -0.00248 0.00004 0.00002 218 2S -0.00079 -0.00641 -0.01072 0.00024 0.00016 219 3S -0.00290 -0.01197 -0.01050 -0.00018 0.00010 220 4PX 0.00007 0.00053 0.00005 0.00007 0.00000 221 4PY -0.00001 -0.00013 -0.00010 0.00000 -0.00000 222 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 216 217 218 219 220 216 4PZ 0.00026 217 16 H 1S 0.00000 0.08345 218 2S 0.00001 0.08570 0.17773 219 3S 0.00000 0.01699 0.05481 0.03655 220 4PX 0.00000 0.00000 0.00000 0.00000 0.00070 221 4PY 0.00000 0.00000 0.00000 0.00000 -0.00000 222 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 221 222 221 4PY 0.00109 222 4PZ -0.00000 0.00028 Gross orbital populations: 1 1 1 C 1S 1.10320 2 2S 0.88534 3 2PX 0.22105 4 2PY 0.21797 5 2PZ 0.21272 6 3S 0.75035 7 3PX 0.48949 8 3PY 0.49983 9 3PZ 0.50328 10 4S 0.38200 11 4PX 0.27738 12 4PY 0.28374 13 4PZ 0.21926 14 5S 0.13983 15 5PX 0.00778 16 5PY 0.00147 17 5PZ -0.02736 18 6D 0 0.00387 19 6D+1 0.00130 20 6D-1 0.00390 21 6D+2 0.00147 22 6D-2 0.00403 23 7D 0 0.02878 24 7D+1 0.01931 25 7D-1 0.01557 26 7D+2 0.00823 27 7D-2 0.01304 28 2 C 1S 1.10328 29 2S 0.88526 30 2PX 0.17560 31 2PY 0.25056 32 2PZ 0.22294 33 3S 0.77293 34 3PX 0.41794 35 3PY 0.52629 36 3PZ 0.49812 37 4S 0.39943 38 4PX 0.35198 39 4PY 0.16278 40 4PZ 0.20758 41 5S -0.02417 42 5PX 0.03303 43 5PY -0.02469 44 5PZ 0.00544 45 6D 0 0.00385 46 6D+1 0.00049 47 6D-1 0.00520 48 6D+2 0.00307 49 6D-2 0.00237 50 7D 0 0.01231 51 7D+1 0.00634 52 7D-1 0.03194 53 7D+2 0.00606 54 7D-2 0.02353 55 3 C 1S 1.10328 56 2S 0.88526 57 2PX 0.17560 58 2PY 0.25056 59 2PZ 0.22294 60 3S 0.77293 61 3PX 0.41794 62 3PY 0.52629 63 3PZ 0.49812 64 4S 0.39943 65 4PX 0.35198 66 4PY 0.16278 67 4PZ 0.20758 68 5S -0.02417 69 5PX 0.03303 70 5PY -0.02469 71 5PZ 0.00544 72 6D 0 0.00385 73 6D+1 0.00049 74 6D-1 0.00520 75 6D+2 0.00307 76 6D-2 0.00237 77 7D 0 0.01231 78 7D+1 0.00634 79 7D-1 0.03194 80 7D+2 0.00606 81 7D-2 0.02353 82 4 C 1S 1.10320 83 2S 0.88534 84 2PX 0.22105 85 2PY 0.21797 86 2PZ 0.21272 87 3S 0.75035 88 3PX 0.48949 89 3PY 0.49983 90 3PZ 0.50328 91 4S 0.38200 92 4PX 0.27738 93 4PY 0.28374 94 4PZ 0.21926 95 5S 0.13983 96 5PX 0.00778 97 5PY 0.00147 98 5PZ -0.02736 99 6D 0 0.00387 100 6D+1 0.00130 101 6D-1 0.00390 102 6D+2 0.00147 103 6D-2 0.00403 104 7D 0 0.02878 105 7D+1 0.01931 106 7D-1 0.01557 107 7D+2 0.00823 108 7D-2 0.01304 109 5 C 1S 1.10320 110 2S 0.88544 111 2PX 0.21970 112 2PY 0.21427 113 2PZ 0.21636 114 3S 0.74785 115 3PX 0.49065 116 3PY 0.49879 117 3PZ 0.49470 118 4S 0.40322 119 4PX 0.28454 120 4PY 0.22752 121 4PZ 0.26136 122 5S 0.02907 123 5PX -0.00077 124 5PY -0.01420 125 5PZ -0.00592 126 6D 0 0.00342 127 6D+1 0.00092 128 6D-1 0.00399 129 6D+2 0.00359 130 6D-2 0.00234 131 7D 0 0.01731 132 7D+1 0.00948 133 7D-1 0.02501 134 7D+2 0.02076 135 7D-2 0.01500 136 6 C 1S 1.10320 137 2S 0.88544 138 2PX 0.21970 139 2PY 0.21427 140 2PZ 0.21636 141 3S 0.74785 142 3PX 0.49065 143 3PY 0.49879 144 3PZ 0.49470 145 4S 0.40322 146 4PX 0.28454 147 4PY 0.22752 148 4PZ 0.26136 149 5S 0.02907 150 5PX -0.00077 151 5PY -0.01420 152 5PZ -0.00592 153 6D 0 0.00342 154 6D+1 0.00092 155 6D-1 0.00399 156 6D+2 0.00359 157 6D-2 0.00234 158 7D 0 0.01731 159 7D+1 0.00948 160 7D-1 0.02501 161 7D+2 0.02076 162 7D-2 0.01500 163 7 H 1S 0.28157 164 2S 0.50916 165 3S 0.08744 166 4PX 0.01501 167 4PY 0.00466 168 4PZ 0.00472 169 8 H 1S 0.28215 170 2S 0.51040 171 3S 0.08524 172 4PX 0.00520 173 4PY 0.00735 174 4PZ 0.01238 175 9 H 1S 0.28157 176 2S 0.50916 177 3S 0.08744 178 4PX 0.01501 179 4PY 0.00466 180 4PZ 0.00472 181 10 H 1S 0.28215 182 2S 0.51040 183 3S 0.08524 184 4PX 0.00520 185 4PY 0.00735 186 4PZ 0.01238 187 11 H 1S 0.27921 188 2S 0.50852 189 3S 0.07698 190 4PX 0.01288 191 4PY 0.00706 192 4PZ 0.00432 193 12 H 1S 0.28052 194 2S 0.50997 195 3S 0.08176 196 4PX 0.00878 197 4PY 0.01154 198 4PZ 0.00456 199 13 H 1S 0.28097 200 2S 0.52381 201 3S 0.09289 202 4PX 0.00642 203 4PY 0.00640 204 4PZ 0.01427 205 14 H 1S 0.28097 206 2S 0.52381 207 3S 0.09289 208 4PX 0.00642 209 4PY 0.00640 210 4PZ 0.01427 211 15 H 1S 0.27921 212 2S 0.50852 213 3S 0.07698 214 4PX 0.01288 215 4PY 0.00706 216 4PZ 0.00432 217 16 H 1S 0.28052 218 2S 0.50997 219 3S 0.08176 220 4PX 0.00878 221 4PY 0.01154 222 4PZ 0.00456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070573 0.336395 -0.027056 -0.076253 -0.041876 0.272110 2 C 0.336395 4.871943 0.730167 -0.027056 -0.080795 -0.031814 3 C -0.027056 0.730167 4.871943 0.336395 -0.031814 -0.080795 4 C -0.076253 -0.027056 0.336395 5.070573 0.272110 -0.041876 5 C -0.041876 -0.080795 -0.031814 0.272110 5.092773 0.241071 6 C 0.272110 -0.031814 -0.080795 -0.041876 0.241071 5.092773 7 H -0.062667 0.009258 -0.000772 0.002766 -0.061224 0.452789 8 H -0.038106 0.018335 -0.005553 0.017186 -0.041236 0.406166 9 H 0.002766 -0.000772 0.009258 -0.062667 0.452789 -0.061224 10 H 0.017186 -0.005553 0.018335 -0.038106 0.406166 -0.041236 11 H 0.006694 -0.010348 -0.060590 0.439185 -0.038070 -0.012028 12 H -0.006173 0.012374 -0.054662 0.407353 -0.031959 0.019622 13 H 0.009232 -0.024963 0.377524 -0.042531 0.012324 -0.000255 14 H -0.042531 0.377524 -0.024963 0.009232 -0.000255 0.012324 15 H 0.439185 -0.060590 -0.010348 0.006694 -0.012028 -0.038070 16 H 0.407353 -0.054662 0.012374 -0.006173 0.019622 -0.031959 7 8 9 10 11 12 1 C -0.062667 -0.038106 0.002766 0.017186 0.006694 -0.006173 2 C 0.009258 0.018335 -0.000772 -0.005553 -0.010348 0.012374 3 C -0.000772 -0.005553 0.009258 0.018335 -0.060590 -0.054662 4 C 0.002766 0.017186 -0.062667 -0.038106 0.439185 0.407353 5 C -0.061224 -0.041236 0.452789 0.406166 -0.038070 -0.031959 6 C 0.452789 0.406166 -0.061224 -0.041236 -0.012028 0.019622 7 H 0.602288 -0.040127 0.008130 -0.005961 0.000421 0.000081 8 H -0.040127 0.610582 -0.005961 -0.005618 -0.000299 -0.000329 9 H 0.008130 -0.005961 0.602288 -0.040127 0.008276 -0.010327 10 H -0.005961 -0.005618 -0.040127 0.610582 -0.009673 -0.002382 11 H 0.000421 -0.000299 0.008276 -0.009673 0.610694 -0.045680 12 H 0.000081 -0.000329 -0.010327 -0.002382 -0.045680 0.614804 13 H -0.000188 0.000106 -0.000184 -0.000386 0.000847 -0.005761 14 H -0.000184 -0.000386 -0.000188 0.000106 -0.000407 -0.000272 15 H 0.008276 -0.009673 0.000421 -0.000299 -0.000486 0.000448 16 H -0.010327 -0.002382 0.000081 -0.000329 0.000448 -0.000020 13 14 15 16 1 C 0.009232 -0.042531 0.439185 0.407353 2 C -0.024963 0.377524 -0.060590 -0.054662 3 C 0.377524 -0.024963 -0.010348 0.012374 4 C -0.042531 0.009232 0.006694 -0.006173 5 C 0.012324 -0.000255 -0.012028 0.019622 6 C -0.000255 0.012324 -0.038070 -0.031959 7 H -0.000188 -0.000184 0.008276 -0.010327 8 H 0.000106 -0.000386 -0.009673 -0.002382 9 H -0.000184 -0.000188 0.000421 0.000081 10 H -0.000386 0.000106 -0.000299 -0.000329 11 H 0.000847 -0.000407 -0.000486 0.000448 12 H -0.005761 -0.000272 0.000448 -0.000020 13 H 0.612244 -0.012565 -0.000407 -0.000272 14 H -0.012565 0.612244 0.000847 -0.005761 15 H -0.000407 0.000847 0.610694 -0.045680 16 H -0.000272 -0.005761 -0.045680 0.614804 Mulliken charges: 1 1 C -0.266830 2 C -0.059443 3 C -0.059443 4 C -0.266830 5 C -0.157598 6 C -0.157598 7 H 0.097440 8 H 0.097294 9 H 0.097440 10 H 0.097294 11 H 0.111018 12 H 0.102884 13 H 0.075236 14 H 0.075236 15 H 0.111018 16 H 0.102884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052928 2 C 0.015793 3 C 0.015793 4 C -0.052928 5 C 0.037136 6 C 0.037136 Electronic spatial extent (au): = 553.3680 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.3549 Tot= 0.3549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9066 YY= -37.4509 ZZ= -38.7193 XY= -0.0558 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2143 YY= 1.2413 ZZ= -0.0270 XY= -0.0558 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.3038 XYY= -0.0000 XXY= -0.0000 XXZ= -2.9966 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.4081 XYZ= 0.6817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4785 YYYY= -356.5988 ZZZZ= -332.8017 XXXY= -11.3241 XXXZ= 0.0000 YYYX= -8.0280 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.9150 XXZZ= -78.1216 YYZZ= -112.1009 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7338 N-N= 2.367391958924D+02 E-N=-1.016991911031D+03 KE= 2.335769463247D+02 Symmetry A KE= 1.183574989912D+02 Symmetry B KE= 1.152194473335D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.166836 15.955339 2 O -10.166833 15.955674 3 O -10.163366 15.954822 4 O -10.163133 15.957977 5 O -10.162064 15.950781 6 O -10.161183 15.956381 7 O -0.832992 1.355959 8 O -0.741865 1.408947 9 O -0.741487 1.517145 10 O -0.620781 1.421827 11 O -0.599337 1.349016 12 O -0.510642 1.165352 13 O -0.494562 0.941631 14 O -0.448386 1.054250 15 O -0.427654 0.995618 16 O -0.410600 1.327417 17 O -0.391096 1.250967 18 O -0.381637 1.069667 19 O -0.380294 1.208167 20 O -0.329371 1.132275 21 O -0.319682 1.374634 22 O -0.307331 1.352507 23 O -0.244749 1.132122 24 V 0.000458 0.423184 25 V 0.014535 0.889909 26 V 0.024734 0.283654 27 V 0.026630 0.370476 28 V 0.028866 0.269842 29 V 0.045531 0.294427 30 V 0.045841 0.303380 31 V 0.064040 0.295098 32 V 0.066152 0.327256 33 V 0.074173 0.255484 34 V 0.090643 0.335452 35 V 0.100555 0.251187 36 V 0.105009 0.324303 37 V 0.107897 0.376064 38 V 0.113101 0.265298 39 V 0.119191 0.433323 40 V 0.119245 0.370269 41 V 0.141590 0.336644 42 V 0.144417 0.348085 43 V 0.157547 0.505345 44 V 0.167045 0.432690 45 V 0.169664 0.489775 46 V 0.181536 0.562473 47 V 0.186477 0.738364 48 V 0.193266 0.750239 49 V 0.197643 0.588774 50 V 0.206644 0.405771 51 V 0.218630 0.824391 52 V 0.228866 0.807973 53 V 0.231080 0.976413 54 V 0.233392 0.973913 55 V 0.248008 1.241527 56 V 0.259869 1.197380 57 V 0.262820 0.972446 58 V 0.265878 1.247325 59 V 0.277176 1.090643 60 V 0.291309 0.866001 61 V 0.292020 0.865812 62 V 0.320062 0.872787 63 V 0.344571 1.326516 64 V 0.397503 0.967352 65 V 0.414383 1.096483 66 V 0.428908 1.034889 67 V 0.437379 1.042905 68 V 0.463584 1.079952 69 V 0.473081 1.173303 70 V 0.485390 1.148637 71 V 0.506123 1.139363 72 V 0.522510 1.327711 73 V 0.534641 1.958495 74 V 0.535643 1.588814 75 V 0.546049 1.353961 76 V 0.554042 1.569455 77 V 0.572593 1.734333 78 V 0.585167 1.527237 79 V 0.586184 1.452997 80 V 0.625790 1.646134 81 V 0.626671 1.480525 82 V 0.639619 1.667251 83 V 0.650163 1.660261 84 V 0.652703 1.988582 85 V 0.671729 1.730603 86 V 0.688448 1.532737 87 V 0.690886 1.510314 88 V 0.707672 1.760175 89 V 0.717849 1.867798 90 V 0.722245 2.065466 91 V 0.737827 1.916550 92 V 0.740437 1.857658 93 V 0.760481 1.688794 94 V 0.768840 1.481865 95 V 0.805928 1.940674 96 V 0.819462 1.439881 97 V 0.826953 2.032953 98 V 0.869525 1.578784 99 V 0.873221 1.678497 100 V 0.908854 1.561033 101 V 0.961558 1.582024 102 V 0.977988 1.791585 103 V 1.020806 1.587347 104 V 1.021649 1.732747 105 V 1.068269 1.835638 106 V 1.087098 1.739807 107 V 1.123718 1.852394 108 V 1.160519 1.946949 109 V 1.170215 1.912331 110 V 1.178844 1.854082 111 V 1.193729 1.862324 112 V 1.249496 2.134410 113 V 1.255051 2.146615 114 V 1.257960 2.164202 115 V 1.283530 2.227184 116 V 1.307055 2.448217 117 V 1.320519 2.051707 118 V 1.338267 2.215368 119 V 1.370897 2.350239 120 V 1.379918 2.395405 121 V 1.387435 2.488986 122 V 1.397700 2.509790 123 V 1.419803 2.402363 124 V 1.488675 2.688051 125 V 1.492617 2.448982 126 V 1.533386 2.953029 127 V 1.546586 2.327065 128 V 1.654129 2.564339 129 V 1.710697 2.400957 130 V 1.729313 2.447793 131 V 1.802397 2.505491 132 V 1.811131 2.588480 133 V 1.815390 2.546736 134 V 1.861386 2.674690 135 V 1.892495 2.672147 136 V 1.942868 2.678079 137 V 1.946416 2.626941 138 V 1.993964 2.793823 139 V 2.038412 2.862986 140 V 2.135074 3.375816 141 V 2.138471 3.423391 142 V 2.157734 3.346455 143 V 2.164738 3.214147 144 V 2.229977 3.640149 145 V 2.242542 3.752271 146 V 2.273853 3.697889 147 V 2.325202 4.113909 148 V 2.327201 3.849814 149 V 2.336291 3.865213 150 V 2.359272 4.219926 151 V 2.394959 3.749736 152 V 2.402448 4.150706 153 V 2.474160 3.992532 154 V 2.492326 3.798589 155 V 2.502922 3.921235 156 V 2.580872 3.692723 157 V 2.596162 3.680451 158 V 2.675275 4.131999 159 V 2.703028 4.251440 160 V 2.727664 4.219093 161 V 2.733569 4.215736 162 V 2.764883 4.229450 163 V 2.786651 4.420940 164 V 2.799980 4.340663 165 V 2.833628 4.265916 166 V 2.835705 5.501562 167 V 2.865416 5.099049 168 V 2.914235 5.250355 169 V 2.918827 4.889733 170 V 2.991833 5.268540 171 V 3.020706 6.112038 172 V 3.093500 5.826539 173 V 3.120666 5.723099 174 V 3.149920 4.887784 175 V 3.223458 4.944779 176 V 3.265030 6.165304 177 V 3.300700 6.159095 178 V 3.316877 6.170566 179 V 3.350369 5.944058 180 V 3.368150 5.712534 181 V 3.394312 5.450343 182 V 3.397448 5.588851 183 V 3.452167 5.926834 184 V 3.481526 5.276798 185 V 3.492744 5.482238 186 V 3.498604 5.270988 187 V 3.524413 5.397918 188 V 3.555011 5.374463 189 V 3.583571 5.703737 190 V 3.592825 5.683863 191 V 3.601870 5.374469 192 V 3.610417 5.393706 193 V 3.633247 5.670082 194 V 3.638326 6.087399 195 V 3.662227 5.582178 196 V 3.674340 6.031202 197 V 3.701044 5.879176 198 V 3.716640 6.044656 199 V 3.733661 6.186112 200 V 3.751633 5.679923 201 V 3.821479 6.016184 202 V 3.826558 5.822207 203 V 3.860260 6.083757 204 V 3.896168 5.880680 205 V 3.946807 5.661330 206 V 3.990530 5.727403 207 V 4.219637 6.195824 208 V 4.222633 6.107600 209 V 4.270917 6.277576 210 V 4.310108 6.514218 211 V 4.393004 6.811018 212 V 4.414058 6.804674 213 V 4.536320 7.146485 214 V 4.540104 7.371990 215 V 4.556512 7.361427 216 V 4.943419 7.689645 217 V 23.748790 60.269584 218 V 23.884134 60.267542 219 V 23.960884 60.335511 220 V 24.008176 60.356921 221 V 24.076558 60.441598 222 V 24.267663 60.499429 Total kinetic energy from orbitals= 2.335769463247D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C6H10 cyclohexene Storage needed: 148860 in NPA, 198085 in NBO (********** available) GSVD: LWork= 20492 too small for GESVD, short by 36030 words or 36030 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.02447 2 C 1 S Val( 2S) 1.02232 -0.21743 3 C 1 S Ryd( 3S) 0.00147 0.78414 4 C 1 S Ryd( 4S) 0.00034 0.98625 5 C 1 S Ryd( 5S) 0.00000 23.14296 6 C 1 px Val( 2p) 1.18952 -0.08154 7 C 1 px Ryd( 4p) 0.00245 0.63914 8 C 1 px Ryd( 3p) 0.00017 0.24260 9 C 1 px Ryd( 5p) 0.00009 3.27557 10 C 1 py Val( 2p) 1.13746 -0.08436 11 C 1 py Ryd( 4p) 0.00382 0.56394 12 C 1 py Ryd( 3p) 0.00035 0.28649 13 C 1 py Ryd( 5p) 0.00004 3.27343 14 C 1 pz Val( 2p) 1.04965 -0.07393 15 C 1 pz Ryd( 4p) 0.00212 0.60913 16 C 1 pz Ryd( 3p) 0.00067 0.36551 17 C 1 pz Ryd( 5p) 0.00020 3.28021 18 C 1 dxy Ryd( 3d) 0.00135 1.76333 19 C 1 dxy Ryd( 4d) 0.00011 3.19970 20 C 1 dxz Ryd( 3d) 0.00033 1.62740 21 C 1 dxz Ryd( 4d) 0.00011 2.80923 22 C 1 dyz Ryd( 3d) 0.00116 1.84589 23 C 1 dyz Ryd( 4d) 0.00007 3.36090 24 C 1 dx2y2 Ryd( 3d) 0.00087 1.71807 25 C 1 dx2y2 Ryd( 4d) 0.00019 3.08168 26 C 1 dz2 Ryd( 3d) 0.00102 1.80616 27 C 1 dz2 Ryd( 4d) 0.00034 3.25137 28 C 2 S Cor( 1S) 1.99908 -10.01529 29 C 2 S Val( 2S) 0.95574 -0.16121 30 C 2 S Ryd( 3S) 0.00151 0.83669 31 C 2 S Ryd( 4S) 0.00031 0.91381 32 C 2 S Ryd( 5S) 0.00000 22.34302 33 C 2 px Val( 2p) 1.01073 -0.09749 34 C 2 px Ryd( 4p) 0.00182 0.50659 35 C 2 px Ryd( 3p) 0.00029 0.40286 36 C 2 px Ryd( 5p) 0.00004 2.78204 37 C 2 py Val( 2p) 1.10138 -0.04367 38 C 2 py Ryd( 4p) 0.00459 0.69070 39 C 2 py Ryd( 3p) 0.00044 0.48551 40 C 2 py Ryd( 5p) 0.00020 3.51553 41 C 2 pz Val( 2p) 1.10404 -0.03425 42 C 2 pz Ryd( 4p) 0.00576 0.92096 43 C 2 pz Ryd( 3p) 0.00064 0.34677 44 C 2 pz Ryd( 5p) 0.00008 3.38658 45 C 2 dxy Ryd( 3d) 0.00062 1.60130 46 C 2 dxy Ryd( 4d) 0.00007 2.93611 47 C 2 dxz Ryd( 3d) 0.00003 1.57082 48 C 2 dxz Ryd( 4d) 0.00011 2.87478 49 C 2 dyz Ryd( 3d) 0.00057 1.94343 50 C 2 dyz Ryd( 4d) 0.00066 3.41053 51 C 2 dx2y2 Ryd( 3d) 0.00142 2.05019 52 C 2 dx2y2 Ryd( 4d) 0.00022 3.22428 53 C 2 dz2 Ryd( 3d) 0.00101 1.91288 54 C 2 dz2 Ryd( 4d) 0.00025 3.30032 55 C 3 S Cor( 1S) 1.99908 -10.01529 56 C 3 S Val( 2S) 0.95574 -0.16121 57 C 3 S Ryd( 3S) 0.00151 0.83669 58 C 3 S Ryd( 4S) 0.00031 0.91381 59 C 3 S Ryd( 5S) 0.00000 22.34302 60 C 3 px Val( 2p) 1.01073 -0.09749 61 C 3 px Ryd( 4p) 0.00182 0.50659 62 C 3 px Ryd( 3p) 0.00029 0.40286 63 C 3 px Ryd( 5p) 0.00004 2.78204 64 C 3 py Val( 2p) 1.10138 -0.04367 65 C 3 py Ryd( 4p) 0.00459 0.69070 66 C 3 py Ryd( 3p) 0.00044 0.48551 67 C 3 py Ryd( 5p) 0.00020 3.51553 68 C 3 pz Val( 2p) 1.10404 -0.03425 69 C 3 pz Ryd( 4p) 0.00576 0.92096 70 C 3 pz Ryd( 3p) 0.00064 0.34677 71 C 3 pz Ryd( 5p) 0.00008 3.38658 72 C 3 dxy Ryd( 3d) 0.00062 1.60130 73 C 3 dxy Ryd( 4d) 0.00007 2.93611 74 C 3 dxz Ryd( 3d) 0.00003 1.57082 75 C 3 dxz Ryd( 4d) 0.00011 2.87478 76 C 3 dyz Ryd( 3d) 0.00057 1.94343 77 C 3 dyz Ryd( 4d) 0.00066 3.41053 78 C 3 dx2y2 Ryd( 3d) 0.00142 2.05019 79 C 3 dx2y2 Ryd( 4d) 0.00022 3.22428 80 C 3 dz2 Ryd( 3d) 0.00101 1.91288 81 C 3 dz2 Ryd( 4d) 0.00025 3.30032 82 C 4 S Cor( 1S) 1.99927 -10.02447 83 C 4 S Val( 2S) 1.02232 -0.21743 84 C 4 S Ryd( 3S) 0.00147 0.78414 85 C 4 S Ryd( 4S) 0.00034 0.98625 86 C 4 S Ryd( 5S) 0.00000 23.14296 87 C 4 px Val( 2p) 1.18952 -0.08154 88 C 4 px Ryd( 4p) 0.00245 0.63914 89 C 4 px Ryd( 3p) 0.00017 0.24260 90 C 4 px Ryd( 5p) 0.00009 3.27557 91 C 4 py Val( 2p) 1.13746 -0.08436 92 C 4 py Ryd( 4p) 0.00382 0.56394 93 C 4 py Ryd( 3p) 0.00035 0.28649 94 C 4 py Ryd( 5p) 0.00004 3.27343 95 C 4 pz Val( 2p) 1.04965 -0.07393 96 C 4 pz Ryd( 4p) 0.00212 0.60913 97 C 4 pz Ryd( 3p) 0.00067 0.36551 98 C 4 pz Ryd( 5p) 0.00020 3.28021 99 C 4 dxy Ryd( 3d) 0.00135 1.76333 100 C 4 dxy Ryd( 4d) 0.00011 3.19970 101 C 4 dxz Ryd( 3d) 0.00033 1.62740 102 C 4 dxz Ryd( 4d) 0.00011 2.80923 103 C 4 dyz Ryd( 3d) 0.00116 1.84589 104 C 4 dyz Ryd( 4d) 0.00007 3.36090 105 C 4 dx2y2 Ryd( 3d) 0.00087 1.71807 106 C 4 dx2y2 Ryd( 4d) 0.00019 3.08168 107 C 4 dz2 Ryd( 3d) 0.00102 1.80616 108 C 4 dz2 Ryd( 4d) 0.00034 3.25137 109 C 5 S Cor( 1S) 1.99930 -10.02198 110 C 5 S Val( 2S) 1.01991 -0.21813 111 C 5 S Ryd( 3S) 0.00143 0.71130 112 C 5 S Ryd( 4S) 0.00045 1.07490 113 C 5 S Ryd( 5S) 0.00000 23.20898 114 C 5 px Val( 2p) 1.15677 -0.07799 115 C 5 px Ryd( 4p) 0.00170 0.58537 116 C 5 px Ryd( 3p) 0.00031 0.32182 117 C 5 px Ryd( 5p) 0.00007 3.21088 118 C 5 py Val( 2p) 1.06907 -0.07205 119 C 5 py Ryd( 4p) 0.00267 0.60779 120 C 5 py Ryd( 3p) 0.00063 0.37916 121 C 5 py Ryd( 5p) 0.00013 3.24074 122 C 5 pz Val( 2p) 1.11738 -0.07763 123 C 5 pz Ryd( 4p) 0.00350 0.64232 124 C 5 pz Ryd( 3p) 0.00046 0.35959 125 C 5 pz Ryd( 5p) 0.00010 3.28246 126 C 5 dxy Ryd( 3d) 0.00088 1.75831 127 C 5 dxy Ryd( 4d) 0.00013 3.03559 128 C 5 dxz Ryd( 3d) 0.00042 1.70928 129 C 5 dxz Ryd( 4d) 0.00027 2.87434 130 C 5 dyz Ryd( 3d) 0.00101 1.82891 131 C 5 dyz Ryd( 4d) 0.00013 3.26559 132 C 5 dx2y2 Ryd( 3d) 0.00089 1.79111 133 C 5 dx2y2 Ryd( 4d) 0.00020 3.10607 134 C 5 dz2 Ryd( 3d) 0.00114 1.79473 135 C 5 dz2 Ryd( 4d) 0.00008 3.19222 136 C 6 S Cor( 1S) 1.99930 -10.02198 137 C 6 S Val( 2S) 1.01991 -0.21813 138 C 6 S Ryd( 3S) 0.00143 0.71130 139 C 6 S Ryd( 4S) 0.00045 1.07490 140 C 6 S Ryd( 5S) 0.00000 23.20898 141 C 6 px Val( 2p) 1.15677 -0.07799 142 C 6 px Ryd( 4p) 0.00170 0.58537 143 C 6 px Ryd( 3p) 0.00031 0.32182 144 C 6 px Ryd( 5p) 0.00007 3.21088 145 C 6 py Val( 2p) 1.06907 -0.07205 146 C 6 py Ryd( 4p) 0.00267 0.60779 147 C 6 py Ryd( 3p) 0.00063 0.37916 148 C 6 py Ryd( 5p) 0.00013 3.24074 149 C 6 pz Val( 2p) 1.11738 -0.07763 150 C 6 pz Ryd( 4p) 0.00350 0.64232 151 C 6 pz Ryd( 3p) 0.00046 0.35959 152 C 6 pz Ryd( 5p) 0.00010 3.28246 153 C 6 dxy Ryd( 3d) 0.00088 1.75831 154 C 6 dxy Ryd( 4d) 0.00013 3.03559 155 C 6 dxz Ryd( 3d) 0.00042 1.70928 156 C 6 dxz Ryd( 4d) 0.00027 2.87434 157 C 6 dyz Ryd( 3d) 0.00101 1.82891 158 C 6 dyz Ryd( 4d) 0.00013 3.26559 159 C 6 dx2y2 Ryd( 3d) 0.00089 1.79111 160 C 6 dx2y2 Ryd( 4d) 0.00020 3.10607 161 C 6 dz2 Ryd( 3d) 0.00114 1.79473 162 C 6 dz2 Ryd( 4d) 0.00008 3.19222 163 H 7 S Val( 1S) 0.80838 0.03959 164 H 7 S Ryd( 2S) 0.00135 0.81366 165 H 7 S Ryd( 3S) 0.00008 2.10610 166 H 7 px Ryd( 2p) 0.00031 2.84987 167 H 7 py Ryd( 2p) 0.00013 2.21294 168 H 7 pz Ryd( 2p) 0.00012 2.17637 169 H 8 S Val( 1S) 0.80089 0.04440 170 H 8 S Ryd( 2S) 0.00086 0.66474 171 H 8 S Ryd( 3S) 0.00011 2.23173 172 H 8 px Ryd( 2p) 0.00010 2.17981 173 H 8 py Ryd( 2p) 0.00018 2.39361 174 H 8 pz Ryd( 2p) 0.00026 2.71885 175 H 9 S Val( 1S) 0.80838 0.03959 176 H 9 S Ryd( 2S) 0.00135 0.81366 177 H 9 S Ryd( 3S) 0.00008 2.10610 178 H 9 px Ryd( 2p) 0.00031 2.84987 179 H 9 py Ryd( 2p) 0.00013 2.21294 180 H 9 pz Ryd( 2p) 0.00012 2.17637 181 H 10 S Val( 1S) 0.80089 0.04440 182 H 10 S Ryd( 2S) 0.00086 0.66474 183 H 10 S Ryd( 3S) 0.00011 2.23173 184 H 10 px Ryd( 2p) 0.00010 2.17981 185 H 10 py Ryd( 2p) 0.00018 2.39361 186 H 10 pz Ryd( 2p) 0.00026 2.71885 187 H 11 S Val( 1S) 0.79706 0.03592 188 H 11 S Ryd( 2S) 0.00160 0.71520 189 H 11 S Ryd( 3S) 0.00010 2.18781 190 H 11 px Ryd( 2p) 0.00025 2.66981 191 H 11 py Ryd( 2p) 0.00016 2.30125 192 H 11 pz Ryd( 2p) 0.00013 2.18063 193 H 12 S Val( 1S) 0.79405 0.04013 194 H 12 S Ryd( 2S) 0.00112 0.66890 195 H 12 S Ryd( 3S) 0.00010 2.23479 196 H 12 px Ryd( 2p) 0.00016 2.40996 197 H 12 py Ryd( 2p) 0.00023 2.60605 198 H 12 pz Ryd( 2p) 0.00014 2.19310 199 H 13 S Val( 1S) 0.80446 0.05638 200 H 13 S Ryd( 2S) 0.00067 0.96948 201 H 13 S Ryd( 3S) 0.00015 2.01520 202 H 13 px Ryd( 2p) 0.00023 1.95825 203 H 13 py Ryd( 2p) 0.00011 2.58482 204 H 13 pz Ryd( 2p) 0.00038 2.80461 205 H 14 S Val( 1S) 0.80446 0.05638 206 H 14 S Ryd( 2S) 0.00067 0.96948 207 H 14 S Ryd( 3S) 0.00015 2.01520 208 H 14 px Ryd( 2p) 0.00023 1.95825 209 H 14 py Ryd( 2p) 0.00011 2.58482 210 H 14 pz Ryd( 2p) 0.00038 2.80461 211 H 15 S Val( 1S) 0.79706 0.03592 212 H 15 S Ryd( 2S) 0.00160 0.71520 213 H 15 S Ryd( 3S) 0.00010 2.18781 214 H 15 px Ryd( 2p) 0.00025 2.66981 215 H 15 py Ryd( 2p) 0.00016 2.30125 216 H 15 pz Ryd( 2p) 0.00013 2.18063 217 H 16 S Val( 1S) 0.79405 0.04013 218 H 16 S Ryd( 2S) 0.00112 0.66890 219 H 16 S Ryd( 3S) 0.00010 2.23479 220 H 16 px Ryd( 2p) 0.00016 2.40996 221 H 16 py Ryd( 2p) 0.00023 2.60605 222 H 16 pz Ryd( 2p) 0.00014 2.19310 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.41549 1.99927 4.39895 0.01727 6.41549 C 2 -0.19160 1.99908 4.17188 0.02065 6.19160 C 3 -0.19160 1.99908 4.17188 0.02065 6.19160 C 4 -0.41549 1.99927 4.39895 0.01727 6.41549 C 5 -0.37903 1.99930 4.36313 0.01660 6.37903 C 6 -0.37903 1.99930 4.36313 0.01660 6.37903 H 7 0.18961 0.00000 0.80838 0.00200 0.81039 H 8 0.19760 0.00000 0.80089 0.00152 0.80240 H 9 0.18961 0.00000 0.80838 0.00200 0.81039 H 10 0.19760 0.00000 0.80089 0.00152 0.80240 H 11 0.20070 0.00000 0.79706 0.00224 0.79930 H 12 0.20420 0.00000 0.79405 0.00174 0.79580 H 13 0.19400 0.00000 0.80446 0.00154 0.80600 H 14 0.19400 0.00000 0.80446 0.00154 0.80600 H 15 0.20070 0.00000 0.79706 0.00224 0.79930 H 16 0.20420 0.00000 0.79405 0.00174 0.79580 ======================================================================= * Total * 0.00000 11.99529 33.87759 0.12712 46.00000 Natural Population -------------------------------------------------------- Core 11.99529 ( 99.9608% of 12) Valence 33.87759 ( 99.6400% of 34) Natural Minimal Basis 45.87288 ( 99.7237% of 46) Natural Rydberg Basis 0.12712 ( 0.2763% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.02)2p( 3.38)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 3 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.38)4p( 0.01) C 5 [core]2S( 1.02)2p( 3.34)4p( 0.01) C 6 [core]2S( 1.02)2p( 3.34)4p( 0.01) H 7 1S( 0.81) H 8 1S( 0.80) H 9 1S( 0.81) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.79) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.80) H 16 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.60432 0.39568 6 17 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99529 ( 99.961% of 12) Valence Lewis 33.60903 ( 98.850% of 34) ================== ============================ Total Lewis 45.60432 ( 99.140% of 46) ----------------------------------------------------- Valence non-Lewis 0.31942 ( 0.694% of 46) Rydberg non-Lewis 0.07627 ( 0.166% of 46) ================== ============================ Total non-Lewis 0.39568 ( 0.860% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98048) BD ( 1) C 1 - C 2 ( 50.92%) 0.7136* C 1 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.10%) 0.0002 0.5351 0.0184 0.0014 -0.0001 -0.0085 0.0019 0.0002 0.0009 -0.4602 -0.0159 0.0045 0.0002 0.7067 -0.0261 -0.0073 -0.0010 -0.0011 0.0017 0.0001 0.0001 -0.0244 -0.0006 -0.0119 0.0044 0.0158 -0.0001 ( 49.08%) 0.7005* C 2 s( 32.68%)p 2.06( 67.22%)d 0.00( 0.10%) -0.0000 0.5717 0.0008 -0.0032 0.0007 -0.0002 0.0010 -0.0004 -0.0001 0.4600 -0.0405 -0.0039 -0.0019 -0.6772 -0.0102 0.0171 0.0026 -0.0000 0.0002 -0.0012 0.0006 -0.0115 -0.0078 -0.0152 0.0071 0.0224 -0.0031 2. (1.98291) BD ( 1) C 1 - C 6 ( 50.32%) 0.7094* C 1 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0002 0.5322 0.0137 -0.0014 0.0001 0.1985 -0.0087 -0.0007 0.0017 -0.4456 -0.0195 0.0093 0.0007 -0.6905 0.0201 0.0102 0.0001 -0.0068 0.0007 -0.0086 0.0004 0.0203 0.0007 -0.0122 0.0056 0.0088 0.0011 ( 49.68%) 0.7048* C 6 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0002 0.5266 0.0166 -0.0002 0.0001 -0.1969 -0.0044 0.0023 -0.0010 0.4690 -0.0301 -0.0051 0.0003 0.6795 0.0060 -0.0108 -0.0016 -0.0053 -0.0016 -0.0139 0.0048 0.0187 0.0009 -0.0047 0.0005 0.0172 -0.0032 3. (1.96806) BD ( 1) C 1 - H 15 ( 60.10%) 0.7753* C 1 s( 21.35%)p 3.68( 78.56%)d 0.00( 0.09%) 0.0001 -0.4617 0.0180 0.0001 -0.0000 0.7952 0.0126 0.0060 0.0021 -0.3740 0.0063 -0.0032 -0.0002 0.1146 0.0012 0.0009 0.0001 0.0173 0.0026 -0.0044 -0.0011 0.0009 0.0010 -0.0194 0.0009 0.0152 0.0024 ( 39.90%) 0.6316* H 15 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0030 0.0001 -0.0150 0.0082 -0.0013 4. (1.97247) BD ( 1) C 1 - H 16 ( 60.18%) 0.7758* C 1 s( 21.69%)p 3.61( 78.22%)d 0.00( 0.09%) -0.0002 0.4656 -0.0121 0.0007 0.0000 0.5713 0.0150 0.0051 0.0016 0.6687 0.0065 0.0088 -0.0003 0.0908 0.0040 0.0004 -0.0005 0.0252 0.0013 0.0047 0.0006 0.0055 -0.0000 -0.0013 -0.0014 -0.0131 -0.0030 ( 39.82%) 0.6310* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0000 -0.0101 -0.0137 -0.0018 5. (1.98456) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.12%) 0.0001 0.6262 -0.0225 0.0008 -0.0001 0.0067 0.0007 -0.0001 0.0002 -0.7771 0.0305 0.0083 -0.0037 -0.0001 -0.0339 0.0035 -0.0009 -0.0003 -0.0001 -0.0003 0.0002 0.0029 0.0007 -0.0330 0.0002 -0.0083 -0.0088 ( 50.00%) 0.7071* C 3 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.12%) 0.0001 0.6262 -0.0225 0.0008 -0.0001 -0.0067 -0.0007 0.0001 -0.0002 0.7771 -0.0305 -0.0083 0.0037 -0.0001 -0.0339 0.0035 -0.0009 -0.0003 -0.0001 0.0003 -0.0002 -0.0029 -0.0007 -0.0330 0.0002 -0.0083 -0.0088 6. (1.95981) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0008 0.0022 -0.0001 0.0002 0.9992 0.0275 0.0143 0.0038 0.0093 0.0007 0.0011 0.0002 0.0065 0.0001 -0.0007 0.0000 -0.0235 -0.0049 -0.0018 0.0005 -0.0012 0.0010 0.0007 -0.0000 -0.0002 0.0003 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0008 -0.0022 0.0001 -0.0002 0.9992 0.0275 0.0143 0.0038 0.0093 0.0007 0.0011 0.0002 -0.0065 -0.0001 0.0007 -0.0000 0.0235 0.0049 -0.0018 0.0005 -0.0012 0.0010 -0.0007 0.0000 0.0002 -0.0003 7. (1.97653) BD ( 1) C 2 - H 14 ( 59.77%) 0.7731* C 2 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.06%) -0.0005 0.5285 0.0196 0.0019 -0.0006 -0.0092 -0.0003 -0.0001 0.0001 0.4247 0.0076 0.0012 -0.0007 0.7342 0.0124 0.0028 -0.0022 -0.0007 0.0002 -0.0005 0.0000 0.0152 0.0075 -0.0002 -0.0017 0.0158 0.0048 ( 40.23%) 0.6343* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0008 0.0005 -0.0079 -0.0196 8. (1.98048) BD ( 1) C 3 - C 4 ( 49.08%) 0.7005* C 3 s( 32.68%)p 2.06( 67.22%)d 0.00( 0.10%) -0.0000 0.5717 0.0008 -0.0032 0.0007 0.0002 -0.0010 0.0004 0.0001 -0.4600 0.0405 0.0039 0.0019 -0.6772 -0.0102 0.0171 0.0026 -0.0000 0.0002 0.0012 -0.0006 0.0115 0.0078 -0.0152 0.0071 0.0224 -0.0031 ( 50.92%) 0.7136* C 4 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.10%) 0.0002 0.5351 0.0184 0.0014 -0.0001 0.0085 -0.0019 -0.0002 -0.0009 0.4602 0.0159 -0.0045 -0.0002 0.7067 -0.0261 -0.0073 -0.0010 -0.0011 0.0017 -0.0001 -0.0001 0.0244 0.0006 -0.0119 0.0044 0.0158 -0.0001 9. (1.97653) BD ( 1) C 3 - H 13 ( 59.77%) 0.7731* C 3 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.06%) -0.0005 0.5285 0.0196 0.0019 -0.0006 0.0092 0.0003 0.0001 -0.0001 -0.4247 -0.0076 -0.0012 0.0007 0.7342 0.0124 0.0028 -0.0022 -0.0007 0.0002 0.0005 -0.0000 -0.0152 -0.0075 -0.0002 -0.0017 0.0158 0.0048 ( 40.23%) 0.6343* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0008 -0.0005 0.0079 -0.0196 10. (1.98291) BD ( 1) C 4 - C 5 ( 50.32%) 0.7094* C 4 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) 0.0002 0.5322 0.0137 -0.0014 0.0001 -0.1985 0.0087 0.0007 -0.0017 0.4456 0.0195 -0.0093 -0.0007 -0.6905 0.0201 0.0102 0.0001 -0.0068 0.0007 0.0086 -0.0004 -0.0203 -0.0007 -0.0122 0.0056 0.0088 0.0011 ( 49.68%) 0.7048* C 5 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.09%) 0.0002 0.5266 0.0166 -0.0002 0.0001 0.1969 0.0044 -0.0023 0.0010 -0.4690 0.0301 0.0051 -0.0003 0.6795 0.0060 -0.0108 -0.0016 -0.0053 -0.0016 0.0139 -0.0048 -0.0187 -0.0009 -0.0047 0.0005 0.0172 -0.0032 11. (1.96806) BD ( 1) C 4 - H 11 ( 60.10%) 0.7753* C 4 s( 21.35%)p 3.68( 78.56%)d 0.00( 0.09%) -0.0001 0.4617 -0.0180 -0.0001 0.0000 0.7952 0.0126 0.0060 0.0021 -0.3740 0.0063 -0.0032 -0.0002 -0.1146 -0.0012 -0.0009 -0.0001 -0.0173 -0.0026 -0.0044 -0.0011 0.0009 0.0010 0.0194 -0.0009 -0.0152 -0.0024 ( 39.90%) 0.6316* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0030 -0.0001 -0.0150 0.0082 0.0013 12. (1.97247) BD ( 1) C 4 - H 12 ( 60.18%) 0.7758* C 4 s( 21.69%)p 3.61( 78.22%)d 0.00( 0.09%) 0.0002 -0.4656 0.0121 -0.0007 -0.0000 0.5713 0.0150 0.0051 0.0016 0.6687 0.0065 0.0088 -0.0003 -0.0908 -0.0040 -0.0004 0.0005 -0.0252 -0.0013 0.0047 0.0006 0.0055 -0.0000 0.0013 0.0014 0.0131 0.0030 ( 39.82%) 0.6310* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 0.0000 -0.0101 -0.0137 0.0018 13. (1.98446) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 28.03%)p 2.56( 71.88%)d 0.00( 0.09%) 0.0002 0.5292 0.0153 -0.0010 -0.0001 0.4083 -0.0045 -0.0050 0.0011 0.7420 -0.0076 -0.0120 -0.0019 -0.0161 0.0307 -0.0026 -0.0015 0.0228 -0.0032 0.0035 -0.0036 0.0038 -0.0018 -0.0122 0.0005 -0.0128 -0.0008 ( 50.00%) 0.7071* C 6 s( 28.03%)p 2.56( 71.88%)d 0.00( 0.09%) 0.0002 0.5292 0.0153 -0.0010 -0.0001 -0.4083 0.0045 0.0050 -0.0011 -0.7420 0.0076 0.0120 0.0019 -0.0161 0.0307 -0.0026 -0.0015 0.0228 -0.0032 -0.0035 0.0036 -0.0038 0.0018 -0.0122 0.0005 -0.0128 -0.0008 14. (1.97881) BD ( 1) C 5 - H 9 ( 59.64%) 0.7723* C 5 s( 21.79%)p 3.59( 78.11%)d 0.00( 0.10%) 0.0000 -0.4664 0.0184 0.0009 0.0001 0.8713 0.0053 0.0059 0.0020 -0.1470 -0.0091 -0.0015 0.0003 0.0069 -0.0134 -0.0007 0.0003 0.0119 -0.0018 0.0047 -0.0040 -0.0012 -0.0006 -0.0229 -0.0037 0.0160 -0.0004 ( 40.36%) 0.6353* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0001 -0.0176 0.0025 -0.0008 15. (1.98084) BD ( 1) C 5 - H 10 ( 59.92%) 0.7741* C 5 s( 22.44%)p 3.45( 77.48%)d 0.00( 0.08%) 0.0002 -0.4735 0.0104 -0.0023 -0.0002 -0.1825 -0.0139 -0.0002 -0.0008 0.4533 0.0087 0.0062 0.0004 0.7318 0.0092 0.0102 0.0010 0.0062 0.0002 0.0105 -0.0006 -0.0203 -0.0033 0.0053 -0.0005 -0.0142 -0.0018 ( 40.08%) 0.6331* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0001 0.0024 -0.0092 -0.0151 16. (1.97881) BD ( 1) C 6 - H 7 ( 59.64%) 0.7723* C 6 s( 21.79%)p 3.59( 78.11%)d 0.00( 0.10%) -0.0000 0.4664 -0.0184 -0.0009 -0.0001 0.8713 0.0053 0.0059 0.0020 -0.1470 -0.0091 -0.0015 0.0003 -0.0069 0.0134 0.0007 -0.0003 -0.0119 0.0018 0.0047 -0.0040 -0.0012 -0.0006 0.0229 0.0037 -0.0160 0.0004 ( 40.36%) 0.6353* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0001 -0.0176 0.0025 0.0008 17. (1.98084) BD ( 1) C 6 - H 8 ( 59.92%) 0.7741* C 6 s( 22.44%)p 3.45( 77.48%)d 0.00( 0.08%) 0.0002 -0.4735 0.0104 -0.0023 -0.0002 0.1825 0.0139 0.0002 0.0008 -0.4533 -0.0087 -0.0062 -0.0004 0.7318 0.0092 0.0102 0.0010 0.0062 0.0002 -0.0105 0.0006 0.0203 0.0033 0.0053 -0.0005 -0.0142 -0.0018 ( 40.08%) 0.6331* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0010 -0.0001 -0.0024 0.0092 -0.0151 18. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 19. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 20. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 21. (1.99926) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 22. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99930) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 24. (0.00441) RY*( 1) C 1 s( 2.94%)p31.04( 91.27%)d 1.97( 5.79%) -0.0000 0.0154 0.1674 0.0333 -0.0070 -0.0190 0.4506 -0.0496 0.0390 -0.0155 0.8047 0.0314 0.0066 -0.0015 0.2305 -0.0518 -0.0249 0.0964 0.0528 -0.0057 0.0827 0.0362 -0.0111 -0.0667 -0.0850 0.0157 -0.1598 25. (0.00207) RY*( 2) C 1 s( 3.51%)p22.35( 78.45%)d 5.14( 18.04%) 0.0000 -0.0091 0.1856 0.0239 0.0010 -0.0206 0.7411 -0.0449 0.1127 0.0112 -0.3872 0.1218 -0.0082 -0.0123 -0.1954 0.0973 0.0863 0.1623 0.1549 -0.1055 0.0354 0.0105 0.0825 -0.1747 0.1194 0.0138 0.2565 26. (0.00111) RY*( 3) C 1 s( 4.51%)p19.74( 89.03%)d 1.43( 6.46%) 0.0000 0.0036 0.1778 0.1155 0.0116 0.0098 -0.0814 -0.0382 -0.1309 0.0011 0.2734 -0.0445 -0.0164 -0.0235 -0.8271 0.1129 0.3009 -0.1213 -0.0675 0.0989 0.0603 0.0328 0.0224 0.0159 -0.0266 -0.1701 -0.0209 27. (0.00075) RY*( 4) C 1 s( 19.83%)p 3.15( 62.36%)d 0.90( 17.81%) 0.0000 -0.0005 0.1695 0.4117 -0.0044 0.0056 -0.0034 -0.0661 -0.0858 0.0122 -0.0449 0.0142 0.0007 -0.0177 0.0195 -0.7618 0.1689 -0.1288 0.1150 0.1541 -0.0602 -0.2257 -0.0915 0.0112 0.0713 0.1969 0.1326 28. (0.00058) RY*( 5) C 1 s( 11.52%)p 2.13( 24.49%)d 5.55( 63.99%) 0.0000 -0.0068 0.2581 -0.2196 -0.0174 0.0049 -0.1434 -0.1378 -0.1168 0.0192 0.0689 0.3242 -0.0851 0.0063 0.0976 0.1429 -0.2102 -0.4508 0.1703 0.3299 0.2446 -0.0383 0.0725 -0.3094 0.2886 0.0228 0.2297 29. (0.00035) RY*( 6) C 1 s( 57.06%)p 0.44( 25.00%)d 0.31( 17.93%) -0.0000 0.0010 -0.4603 0.5986 -0.0210 0.0035 0.0918 -0.2159 -0.2004 -0.0065 0.0367 -0.0057 0.2607 0.0050 0.0337 0.2782 -0.0829 -0.1092 -0.1062 0.0910 0.0676 0.0324 0.2752 -0.1098 0.1177 0.2012 0.0088 30. (0.00022) RY*( 7) C 1 s( 3.03%)p11.34( 34.35%)d20.67( 62.62%) -0.0000 0.0050 0.0646 0.1537 0.0497 0.0007 0.0194 -0.3581 0.0550 -0.0178 -0.0506 -0.3804 -0.1721 0.0106 0.1811 0.0301 -0.0295 0.1602 -0.0716 0.4546 -0.0600 0.2122 -0.0996 0.0112 -0.0586 -0.5113 0.2553 31. (0.00020) RY*( 8) C 1 s( 12.87%)p 1.66( 21.31%)d 5.12( 65.82%) 0.0000 -0.0020 0.1331 0.3331 0.0031 -0.0114 -0.2450 0.2860 0.1092 0.0030 0.1627 0.1545 0.0021 0.0087 0.0782 0.0513 -0.0099 0.1396 -0.0395 -0.3869 -0.2914 0.0748 -0.0155 -0.3037 0.3621 -0.3268 0.2580 32. (0.00009) RY*( 9) C 1 s( 18.44%)p 2.89( 53.35%)d 1.53( 28.22%) 33. (0.00006) RY*(10) C 1 s( 29.88%)p 0.86( 25.78%)d 1.48( 44.34%) 34. (0.00002) RY*(11) C 1 s( 0.20%)p99.99( 23.38%)d99.99( 76.42%) 35. (0.00002) RY*(12) C 1 s( 3.05%)p 5.69( 17.37%)d26.06( 79.57%) 36. (0.00000) RY*(13) C 1 s( 3.43%)p21.03( 72.21%)d 7.09( 24.36%) 37. (0.00000) RY*(14) C 1 s( 1.09%)p 3.93( 4.28%)d86.73( 94.62%) 38. (0.00000) RY*(15) C 1 s( 8.15%)p10.51( 85.65%)d 0.76( 6.19%) 39. (0.00000) RY*(16) C 1 s( 2.50%)p27.56( 69.01%)d11.38( 28.49%) 40. (0.00000) RY*(17) C 1 s( 99.27%)p 0.00( 0.45%)d 0.00( 0.28%) 41. (0.00001) RY*(18) C 1 s( 2.12%)p 8.09( 17.18%)d38.01( 80.70%) 42. (0.00000) RY*(19) C 1 s( 9.58%)p 4.65( 44.59%)d 4.78( 45.83%) 43. (0.00000) RY*(20) C 1 s( 2.28%)p 4.39( 10.03%)d38.40( 87.69%) 44. (0.00000) RY*(21) C 1 s( 1.92%)p22.33( 42.90%)d28.72( 55.18%) 45. (0.00000) RY*(22) C 1 s( 2.75%)p 2.89( 7.95%)d32.48( 89.30%) 46. (0.00566) RY*( 1) C 2 s( 0.23%)p99.99( 91.36%)d37.23( 8.41%) 0.0000 -0.0186 0.0404 -0.0123 0.0114 -0.0016 0.0767 -0.0167 0.0056 0.0090 -0.3647 -0.0020 -0.0409 0.0287 -0.8732 0.0905 -0.0362 -0.0002 -0.0126 -0.0069 0.0232 0.0235 -0.2682 0.0090 -0.0595 -0.0432 -0.0736 47. (0.00241) RY*( 2) C 2 s( 17.11%)p 4.75( 81.32%)d 0.09( 1.56%) -0.0000 0.0084 0.4099 -0.0555 0.0039 -0.0032 0.1003 -0.0295 0.0046 -0.0510 -0.7790 0.0028 0.2424 0.0152 0.3534 0.0568 -0.0756 -0.0349 -0.0142 -0.0010 0.0303 -0.0003 -0.0318 -0.0302 0.0639 -0.0364 0.0771 48. (0.00146) RY*( 3) C 2 s( 1.76%)p44.93( 79.00%)d10.94( 19.24%) 0.0000 0.0083 0.1014 0.0843 0.0111 -0.0277 0.8126 -0.1261 0.0893 0.0055 0.1074 0.1648 -0.0807 -0.0099 -0.0161 -0.2436 0.0144 -0.2204 -0.1098 0.0394 0.2040 -0.0936 0.1560 0.1416 -0.1470 -0.1175 0.0008 49. (0.00078) RY*( 4) C 2 s( 13.82%)p 4.20( 58.00%)d 2.04( 28.18%) 0.0000 0.0163 0.0400 0.3691 -0.0080 0.0112 -0.3627 0.0412 -0.0701 0.0018 -0.1707 0.4431 -0.0874 -0.0059 -0.0111 -0.4557 0.0273 0.1151 0.0126 -0.0368 -0.0731 -0.1211 0.1292 0.2409 -0.3378 -0.2197 -0.0998 50. (0.00048) RY*( 5) C 2 s( 25.67%)p 1.62( 41.63%)d 1.27( 32.70%) -0.0000 0.0121 0.3567 0.3572 0.0411 0.0016 -0.1848 -0.1314 -0.0522 -0.0020 0.1760 -0.5298 0.0884 -0.0123 -0.1032 -0.1665 0.0646 -0.1918 -0.0529 -0.0874 0.1471 -0.0510 -0.0607 0.0914 0.0540 -0.2420 0.4267 51. (0.00033) RY*( 6) C 2 s( 25.39%)p 0.31( 7.91%)d 2.63( 66.70%) 0.0000 -0.0076 0.3705 -0.3414 -0.0006 0.0028 -0.0852 0.0242 0.0240 0.0089 0.0991 0.0888 -0.0189 0.0007 -0.2277 0.0002 0.0261 0.1057 0.0329 0.1013 -0.1518 -0.4144 0.5640 -0.2656 0.1686 -0.1709 0.0584 52. (0.00020) RY*( 7) C 2 s( 32.61%)p 1.03( 33.57%)d 1.04( 33.82%) 0.0000 -0.0115 0.0152 0.5701 -0.0256 -0.0040 0.1564 0.1508 0.0861 0.0089 0.0788 0.2549 0.1376 0.0079 0.0333 0.3803 0.2124 0.0887 0.0802 0.1913 -0.1843 -0.2572 -0.2146 -0.3351 0.0750 -0.1012 0.1138 53. (0.00011) RY*( 8) C 2 s( 37.19%)p 0.80( 29.69%)d 0.89( 33.12%) -0.0000 0.0042 0.5844 -0.1610 -0.0669 -0.0011 -0.0293 0.1009 -0.0219 -0.0077 0.2825 0.2877 0.0155 -0.0254 -0.0188 0.2621 0.2298 -0.0075 0.1009 -0.0030 -0.0676 0.4545 -0.1203 0.2679 -0.1533 -0.0099 -0.0067 54. (0.00009) RY*( 9) C 2 s( 0.75%)p61.04( 45.78%)d71.30( 53.47%) 55. (0.00005) RY*(10) C 2 s( 1.35%)p16.64( 22.50%)d56.30( 76.15%) 56. (0.00001) RY*(11) C 2 s( 12.67%)p 1.72( 21.81%)d 5.17( 65.52%) 57. (0.00000) RY*(12) C 2 s( 1.88%)p37.52( 70.53%)d14.67( 27.59%) 58. (0.00000) RY*(13) C 2 s( 0.14%)p59.35( 8.06%)d99.99( 91.81%) 59. (0.00000) RY*(14) C 2 s( 0.39%)p99.99( 67.31%)d82.79( 32.30%) 60. (0.00001) RY*(15) C 2 s( 0.12%)p28.67( 3.35%)d99.99( 96.54%) 61. (0.00000) RY*(16) C 2 s( 0.03%)p99.99( 11.93%)d99.99( 88.04%) 62. (0.00001) RY*(17) C 2 s( 12.56%)p 0.89( 11.13%)d 6.07( 76.30%) 63. (0.00001) RY*(18) C 2 s( 1.91%)p44.81( 85.72%)d 6.46( 12.37%) 64. (0.00000) RY*(19) C 2 s( 0.08%)p99.99( 98.11%)d21.51( 1.81%) 65. (0.00001) RY*(20) C 2 s( 1.53%)p 8.42( 12.91%)d55.81( 85.56%) 66. (0.00001) RY*(21) C 2 s( 14.60%)p 1.18( 17.28%)d 4.67( 68.12%) 67. (0.00000) RY*(22) C 2 s( 98.31%)p 0.01( 1.33%)d 0.00( 0.36%) 68. (0.00566) RY*( 1) C 3 s( 0.23%)p99.99( 91.36%)d37.23( 8.41%) 0.0000 -0.0186 0.0404 -0.0123 0.0114 0.0016 -0.0767 0.0167 -0.0056 -0.0090 0.3647 0.0020 0.0409 0.0287 -0.8732 0.0905 -0.0362 -0.0002 -0.0126 0.0069 -0.0232 -0.0235 0.2682 0.0090 -0.0595 -0.0432 -0.0736 69. (0.00241) RY*( 2) C 3 s( 17.11%)p 4.75( 81.32%)d 0.09( 1.56%) -0.0000 0.0084 0.4099 -0.0555 0.0039 0.0032 -0.1003 0.0295 -0.0046 0.0510 0.7790 -0.0028 -0.2424 0.0152 0.3534 0.0568 -0.0756 -0.0349 -0.0142 0.0010 -0.0303 0.0003 0.0318 -0.0302 0.0639 -0.0364 0.0771 70. (0.00146) RY*( 3) C 3 s( 1.76%)p44.93( 79.00%)d10.94( 19.24%) -0.0000 0.0083 0.1014 0.0843 0.0111 0.0277 -0.8126 0.1261 -0.0893 -0.0055 -0.1074 -0.1648 0.0807 -0.0099 -0.0161 -0.2436 0.0144 -0.2204 -0.1098 -0.0394 -0.2040 0.0936 -0.1560 0.1416 -0.1470 -0.1175 0.0008 71. (0.00078) RY*( 4) C 3 s( 13.82%)p 4.20( 58.00%)d 2.04( 28.18%) -0.0000 0.0163 0.0400 0.3691 -0.0080 -0.0112 0.3627 -0.0412 0.0701 -0.0018 0.1707 -0.4431 0.0874 -0.0059 -0.0111 -0.4557 0.0273 0.1151 0.0126 0.0368 0.0731 0.1211 -0.1292 0.2409 -0.3378 -0.2197 -0.0998 72. (0.00048) RY*( 5) C 3 s( 25.67%)p 1.62( 41.63%)d 1.27( 32.70%) -0.0000 0.0121 0.3567 0.3572 0.0411 -0.0016 0.1848 0.1314 0.0522 0.0020 -0.1760 0.5298 -0.0884 -0.0123 -0.1032 -0.1665 0.0646 -0.1918 -0.0529 0.0874 -0.1471 0.0510 0.0607 0.0914 0.0540 -0.2420 0.4267 73. (0.00033) RY*( 6) C 3 s( 25.39%)p 0.31( 7.91%)d 2.63( 66.70%) 0.0000 -0.0076 0.3705 -0.3414 -0.0006 -0.0028 0.0852 -0.0242 -0.0240 -0.0089 -0.0991 -0.0888 0.0189 0.0007 -0.2277 0.0002 0.0261 0.1057 0.0329 -0.1013 0.1518 0.4144 -0.5640 -0.2656 0.1686 -0.1709 0.0584 74. (0.00020) RY*( 7) C 3 s( 32.61%)p 1.03( 33.57%)d 1.04( 33.82%) 0.0000 -0.0115 0.0152 0.5701 -0.0256 0.0040 -0.1564 -0.1508 -0.0861 -0.0089 -0.0788 -0.2549 -0.1376 0.0079 0.0333 0.3803 0.2124 0.0887 0.0802 -0.1913 0.1843 0.2572 0.2146 -0.3351 0.0750 -0.1012 0.1138 75. (0.00011) RY*( 8) C 3 s( 37.19%)p 0.80( 29.69%)d 0.89( 33.12%) -0.0000 0.0042 0.5844 -0.1610 -0.0669 0.0011 0.0293 -0.1009 0.0219 0.0077 -0.2825 -0.2877 -0.0155 -0.0254 -0.0188 0.2621 0.2298 -0.0075 0.1009 0.0030 0.0676 -0.4545 0.1203 0.2679 -0.1533 -0.0099 -0.0067 76. (0.00009) RY*( 9) C 3 s( 0.75%)p61.04( 45.78%)d71.30( 53.47%) 77. (0.00005) RY*(10) C 3 s( 1.35%)p16.64( 22.50%)d56.30( 76.15%) 78. (0.00001) RY*(11) C 3 s( 12.67%)p 1.72( 21.81%)d 5.17( 65.52%) 79. (0.00000) RY*(12) C 3 s( 1.88%)p37.52( 70.53%)d14.67( 27.59%) 80. (0.00000) RY*(13) C 3 s( 0.14%)p59.35( 8.06%)d99.99( 91.81%) 81. (0.00000) RY*(14) C 3 s( 0.39%)p99.99( 67.31%)d82.79( 32.30%) 82. (0.00001) RY*(15) C 3 s( 0.12%)p28.67( 3.35%)d99.99( 96.54%) 83. (0.00000) RY*(16) C 3 s( 0.03%)p99.99( 11.93%)d99.99( 88.04%) 84. (0.00001) RY*(17) C 3 s( 12.56%)p 0.89( 11.13%)d 6.07( 76.30%) 85. (0.00001) RY*(18) C 3 s( 1.91%)p44.81( 85.72%)d 6.46( 12.37%) 86. (0.00000) RY*(19) C 3 s( 0.08%)p99.99( 98.11%)d21.51( 1.81%) 87. (0.00001) RY*(20) C 3 s( 1.53%)p 8.42( 12.91%)d55.81( 85.56%) 88. (0.00001) RY*(21) C 3 s( 14.60%)p 1.18( 17.28%)d 4.67( 68.12%) 89. (0.00000) RY*(22) C 3 s( 98.31%)p 0.01( 1.33%)d 0.00( 0.36%) 90. (0.00441) RY*( 1) C 4 s( 2.94%)p31.04( 91.27%)d 1.97( 5.79%) -0.0000 0.0154 0.1674 0.0333 -0.0070 0.0190 -0.4506 0.0496 -0.0390 0.0155 -0.8047 -0.0314 -0.0066 -0.0015 0.2305 -0.0518 -0.0249 0.0964 0.0528 0.0057 -0.0827 -0.0362 0.0111 -0.0667 -0.0850 0.0157 -0.1598 91. (0.00207) RY*( 2) C 4 s( 3.51%)p22.35( 78.45%)d 5.14( 18.04%) 0.0000 -0.0091 0.1856 0.0239 0.0010 0.0206 -0.7411 0.0449 -0.1127 -0.0112 0.3872 -0.1218 0.0082 -0.0123 -0.1954 0.0973 0.0863 0.1623 0.1549 0.1055 -0.0354 -0.0105 -0.0825 -0.1747 0.1194 0.0138 0.2565 92. (0.00111) RY*( 3) C 4 s( 4.51%)p19.74( 89.03%)d 1.43( 6.46%) 0.0000 0.0036 0.1778 0.1155 0.0116 -0.0098 0.0814 0.0382 0.1309 -0.0011 -0.2734 0.0445 0.0164 -0.0235 -0.8271 0.1129 0.3009 -0.1213 -0.0675 -0.0989 -0.0603 -0.0328 -0.0224 0.0159 -0.0266 -0.1701 -0.0209 93. (0.00075) RY*( 4) C 4 s( 19.83%)p 3.15( 62.36%)d 0.90( 17.81%) 0.0000 -0.0005 0.1695 0.4117 -0.0044 -0.0056 0.0034 0.0661 0.0858 -0.0122 0.0449 -0.0142 -0.0007 -0.0177 0.0195 -0.7618 0.1689 -0.1288 0.1150 -0.1541 0.0602 0.2257 0.0915 0.0112 0.0713 0.1969 0.1326 94. (0.00058) RY*( 5) C 4 s( 11.52%)p 2.13( 24.49%)d 5.55( 63.99%) 0.0000 -0.0068 0.2581 -0.2196 -0.0174 -0.0049 0.1434 0.1378 0.1168 -0.0192 -0.0689 -0.3242 0.0851 0.0063 0.0976 0.1429 -0.2102 -0.4508 0.1703 -0.3299 -0.2446 0.0383 -0.0725 -0.3094 0.2886 0.0228 0.2297 95. (0.00035) RY*( 6) C 4 s( 57.06%)p 0.44( 25.00%)d 0.31( 17.93%) -0.0000 0.0010 -0.4603 0.5986 -0.0210 -0.0035 -0.0918 0.2159 0.2004 0.0065 -0.0367 0.0057 -0.2607 0.0050 0.0337 0.2782 -0.0829 -0.1092 -0.1062 -0.0910 -0.0676 -0.0324 -0.2752 -0.1098 0.1177 0.2012 0.0088 96. (0.00022) RY*( 7) C 4 s( 3.03%)p11.34( 34.35%)d20.67( 62.62%) -0.0000 0.0050 0.0646 0.1537 0.0497 -0.0007 -0.0194 0.3581 -0.0550 0.0178 0.0506 0.3804 0.1721 0.0106 0.1811 0.0301 -0.0295 0.1602 -0.0716 -0.4546 0.0600 -0.2122 0.0996 0.0112 -0.0586 -0.5113 0.2553 97. (0.00020) RY*( 8) C 4 s( 12.87%)p 1.66( 21.31%)d 5.12( 65.82%) 0.0000 -0.0020 0.1331 0.3331 0.0031 0.0114 0.2450 -0.2860 -0.1092 -0.0030 -0.1627 -0.1545 -0.0021 0.0087 0.0782 0.0513 -0.0099 0.1396 -0.0395 0.3869 0.2914 -0.0748 0.0155 -0.3037 0.3621 -0.3268 0.2580 98. (0.00009) RY*( 9) C 4 s( 18.44%)p 2.89( 53.35%)d 1.53( 28.22%) 99. (0.00006) RY*(10) C 4 s( 29.88%)p 0.86( 25.78%)d 1.48( 44.34%) 100. (0.00002) RY*(11) C 4 s( 0.20%)p99.99( 23.38%)d99.99( 76.42%) 101. (0.00002) RY*(12) C 4 s( 3.05%)p 5.69( 17.37%)d26.06( 79.57%) 102. (0.00000) RY*(13) C 4 s( 3.43%)p21.03( 72.21%)d 7.09( 24.36%) 103. (0.00000) RY*(14) C 4 s( 1.09%)p 3.93( 4.28%)d86.73( 94.62%) 104. (0.00000) RY*(15) C 4 s( 8.15%)p10.51( 85.65%)d 0.76( 6.19%) 105. (0.00000) RY*(16) C 4 s( 2.50%)p27.56( 69.01%)d11.38( 28.49%) 106. (0.00000) RY*(17) C 4 s( 99.27%)p 0.00( 0.45%)d 0.00( 0.28%) 107. (0.00001) RY*(18) C 4 s( 2.12%)p 8.09( 17.18%)d38.01( 80.70%) 108. (0.00000) RY*(19) C 4 s( 9.58%)p 4.65( 44.59%)d 4.78( 45.83%) 109. (0.00000) RY*(20) C 4 s( 2.28%)p 4.39( 10.03%)d38.40( 87.69%) 110. (0.00000) RY*(21) C 4 s( 1.92%)p22.33( 42.90%)d28.72( 55.18%) 111. (0.00000) RY*(22) C 4 s( 2.75%)p 2.89( 7.95%)d32.48( 89.30%) 112. (0.00458) RY*( 1) C 5 s( 5.62%)p15.74( 88.46%)d 1.05( 5.92%) -0.0000 0.0145 0.2266 0.0678 -0.0057 -0.0177 0.4309 -0.1601 0.0154 0.0156 -0.5070 -0.0073 -0.0238 0.0209 -0.6397 -0.0582 -0.0421 0.0578 -0.0463 0.0526 -0.0748 0.1150 0.0403 -0.0846 -0.0489 0.1403 0.0359 113. (0.00140) RY*( 2) C 5 s( 5.87%)p10.65( 62.59%)d 5.37( 31.54%) 0.0000 -0.0183 0.2328 0.0650 -0.0029 -0.0191 0.5721 -0.1654 0.0593 -0.0053 0.1773 -0.0742 0.0167 -0.0164 0.4565 -0.1440 0.0256 0.1431 -0.1195 0.0681 -0.2886 -0.1313 -0.2256 -0.1153 -0.3144 0.0524 -0.0984 114. (0.00079) RY*( 3) C 5 s( 0.26%)p99.99( 91.21%)d32.60( 8.53%) 0.0000 -0.0003 -0.0328 0.0392 -0.0016 -0.0038 -0.1213 -0.0847 0.0467 -0.0338 -0.6260 -0.3966 0.2901 0.0196 0.4000 0.2535 -0.1698 0.0702 -0.0786 -0.0167 0.0625 0.1149 -0.0216 -0.0794 -0.0265 -0.2196 0.0334 115. (0.00072) RY*( 4) C 5 s( 10.82%)p 6.65( 71.96%)d 1.59( 17.22%) 0.0000 0.0001 0.1078 0.3107 0.0040 -0.0031 -0.2665 -0.0207 -0.0329 -0.0006 -0.3696 0.5971 0.1109 -0.0105 0.2080 -0.3117 -0.0329 -0.1235 0.0413 0.1797 -0.1848 -0.2159 -0.1256 -0.0065 0.0923 0.1285 0.0373 116. (0.00051) RY*( 5) C 5 s( 69.96%)p 0.27( 18.88%)d 0.16( 11.17%) -0.0000 0.0035 -0.2088 0.8099 -0.0023 0.0068 0.0191 -0.0828 -0.2497 -0.0020 0.1382 -0.1538 -0.0870 -0.0007 -0.1508 0.2118 -0.0349 0.1245 0.0892 0.0027 -0.0822 -0.1743 -0.0172 -0.0039 0.0117 -0.2082 -0.0852 117. (0.00033) RY*( 6) C 5 s( 33.00%)p 1.49( 49.23%)d 0.54( 17.78%) 0.0000 0.0013 0.5736 -0.0068 0.0296 -0.0115 -0.4940 -0.2335 0.1567 -0.0117 0.1328 -0.1741 0.0803 -0.0189 -0.1750 0.1470 0.2487 0.1911 0.0351 0.1398 -0.2778 0.0050 -0.0903 0.1177 -0.1117 -0.0596 -0.0723 118. (0.00019) RY*( 7) C 5 s( 2.68%)p 6.58( 17.61%)d29.78( 79.72%) -0.0000 -0.0014 0.0872 0.1383 -0.0059 -0.0058 -0.1646 0.1966 -0.0843 0.0046 0.0186 -0.1473 -0.0043 -0.0048 -0.0820 -0.2725 -0.0067 -0.1597 -0.6174 0.2341 0.3439 0.0080 0.0252 -0.0802 -0.2478 0.0084 -0.3857 119. (0.00012) RY*( 8) C 5 s( 4.87%)p11.24( 54.70%)d 8.31( 40.43%) -0.0000 0.0072 0.1406 0.1583 0.0613 0.0100 0.1820 0.1449 0.1794 0.0001 -0.0524 0.3133 0.0044 0.0083 0.0541 0.3758 0.4642 -0.3949 0.0323 -0.1238 0.1553 0.2977 -0.1571 -0.0227 -0.1038 -0.2596 -0.1262 120. (0.00009) RY*( 9) C 5 s( 2.20%)p24.43( 53.65%)d20.10( 44.15%) 121. (0.00007) RY*(10) C 5 s( 0.67%)p93.47( 62.88%)d54.17( 36.44%) 122. (0.00005) RY*(11) C 5 s( 2.92%)p 8.23( 24.00%)d25.05( 73.08%) 123. (0.00003) RY*(12) C 5 s( 11.04%)p 2.07( 22.81%)d 5.99( 66.15%) 124. (0.00000) RY*(13) C 5 s( 9.70%)p 8.14( 78.98%)d 1.17( 11.32%) 125. (0.00000) RY*(14) C 5 s( 99.35%)p 0.01( 0.57%)d 0.00( 0.08%) 126. (0.00000) RY*(15) C 5 s( 5.89%)p 2.98( 17.57%)d13.00( 76.54%) 127. (0.00000) RY*(16) C 5 s( 11.76%)p 1.30( 15.33%)d 6.20( 72.90%) 128. (0.00000) RY*(17) C 5 s( 7.73%)p 5.64( 43.58%)d 6.30( 48.69%) 129. (0.00000) RY*(18) C 5 s( 6.18%)p 1.49( 9.21%)d13.70( 84.61%) 130. (0.00000) RY*(19) C 5 s( 4.42%)p16.06( 70.96%)d 5.57( 24.62%) 131. (0.00001) RY*(20) C 5 s( 1.13%)p12.26( 13.80%)d75.57( 85.07%) 132. (0.00000) RY*(21) C 5 s( 2.56%)p11.57( 29.56%)d26.57( 67.89%) 133. (0.00001) RY*(22) C 5 s( 1.38%)p 2.06( 2.84%)d69.30( 95.77%) 134. (0.00458) RY*( 1) C 6 s( 5.62%)p15.74( 88.46%)d 1.05( 5.92%) -0.0000 0.0145 0.2266 0.0678 -0.0057 0.0177 -0.4309 0.1601 -0.0154 -0.0156 0.5070 0.0073 0.0238 0.0209 -0.6397 -0.0582 -0.0421 0.0578 -0.0463 -0.0526 0.0748 -0.1150 -0.0403 -0.0846 -0.0489 0.1403 0.0359 135. (0.00140) RY*( 2) C 6 s( 5.87%)p10.65( 62.59%)d 5.37( 31.54%) 0.0000 -0.0183 0.2328 0.0650 -0.0029 0.0191 -0.5721 0.1654 -0.0593 0.0053 -0.1773 0.0742 -0.0167 -0.0164 0.4565 -0.1440 0.0256 0.1431 -0.1195 -0.0681 0.2886 0.1313 0.2256 -0.1153 -0.3144 0.0524 -0.0984 136. (0.00079) RY*( 3) C 6 s( 0.26%)p99.99( 91.21%)d32.60( 8.53%) 0.0000 -0.0003 -0.0328 0.0392 -0.0016 0.0038 0.1213 0.0847 -0.0467 0.0338 0.6260 0.3966 -0.2901 0.0196 0.4000 0.2535 -0.1698 0.0702 -0.0786 0.0167 -0.0625 -0.1149 0.0216 -0.0794 -0.0265 -0.2196 0.0334 137. (0.00072) RY*( 4) C 6 s( 10.82%)p 6.65( 71.96%)d 1.59( 17.22%) 0.0000 0.0001 0.1078 0.3107 0.0040 0.0031 0.2665 0.0207 0.0329 0.0006 0.3696 -0.5971 -0.1109 -0.0105 0.2080 -0.3117 -0.0329 -0.1235 0.0413 -0.1797 0.1848 0.2159 0.1256 -0.0065 0.0923 0.1285 0.0373 138. (0.00051) RY*( 5) C 6 s( 69.96%)p 0.27( 18.88%)d 0.16( 11.17%) -0.0000 0.0035 -0.2088 0.8099 -0.0023 -0.0068 -0.0191 0.0828 0.2497 0.0020 -0.1382 0.1538 0.0870 -0.0007 -0.1508 0.2118 -0.0349 0.1245 0.0892 -0.0027 0.0822 0.1743 0.0172 -0.0039 0.0117 -0.2082 -0.0852 139. (0.00033) RY*( 6) C 6 s( 33.00%)p 1.49( 49.23%)d 0.54( 17.78%) 0.0000 0.0013 0.5736 -0.0068 0.0296 0.0115 0.4940 0.2335 -0.1567 0.0117 -0.1328 0.1741 -0.0803 -0.0189 -0.1750 0.1470 0.2487 0.1911 0.0351 -0.1398 0.2778 -0.0050 0.0903 0.1177 -0.1117 -0.0596 -0.0723 140. (0.00019) RY*( 7) C 6 s( 2.68%)p 6.58( 17.61%)d29.78( 79.72%) -0.0000 -0.0014 0.0872 0.1383 -0.0059 0.0058 0.1646 -0.1966 0.0843 -0.0046 -0.0186 0.1473 0.0043 -0.0048 -0.0820 -0.2725 -0.0067 -0.1597 -0.6174 -0.2341 -0.3439 -0.0080 -0.0252 -0.0802 -0.2478 0.0084 -0.3857 141. (0.00012) RY*( 8) C 6 s( 4.87%)p11.24( 54.70%)d 8.31( 40.43%) -0.0000 0.0072 0.1406 0.1583 0.0613 -0.0100 -0.1820 -0.1449 -0.1794 -0.0001 0.0524 -0.3133 -0.0044 0.0083 0.0541 0.3758 0.4642 -0.3949 0.0323 0.1238 -0.1553 -0.2977 0.1571 -0.0227 -0.1038 -0.2596 -0.1262 142. (0.00009) RY*( 9) C 6 s( 2.20%)p24.43( 53.65%)d20.10( 44.15%) 143. (0.00007) RY*(10) C 6 s( 0.67%)p93.47( 62.88%)d54.17( 36.44%) 144. (0.00005) RY*(11) C 6 s( 2.92%)p 8.23( 24.00%)d25.05( 73.08%) 145. (0.00003) RY*(12) C 6 s( 11.04%)p 2.07( 22.81%)d 5.99( 66.15%) 146. (0.00000) RY*(13) C 6 s( 9.70%)p 8.14( 78.98%)d 1.17( 11.32%) 147. (0.00000) RY*(14) C 6 s( 99.35%)p 0.01( 0.57%)d 0.00( 0.08%) 148. (0.00000) RY*(15) C 6 s( 5.89%)p 2.98( 17.57%)d13.00( 76.54%) 149. (0.00000) RY*(16) C 6 s( 11.76%)p 1.30( 15.33%)d 6.20( 72.90%) 150. (0.00000) RY*(17) C 6 s( 7.73%)p 5.64( 43.58%)d 6.30( 48.69%) 151. (0.00000) RY*(18) C 6 s( 6.18%)p 1.49( 9.21%)d13.70( 84.61%) 152. (0.00000) RY*(19) C 6 s( 4.42%)p16.06( 70.96%)d 5.57( 24.62%) 153. (0.00001) RY*(20) C 6 s( 1.13%)p12.26( 13.80%)d75.57( 85.07%) 154. (0.00000) RY*(21) C 6 s( 2.56%)p11.57( 29.56%)d26.57( 67.89%) 155. (0.00001) RY*(22) C 6 s( 1.38%)p 2.06( 2.84%)d69.30( 95.77%) 156. (0.00139) RY*( 1) H 7 s( 97.73%)p 0.02( 2.27%) -0.0042 0.9886 0.0025 -0.0972 -0.0420 0.1073 157. (0.00013) RY*( 2) H 7 s( 1.90%)p51.53( 98.10%) -0.0003 -0.0130 0.1374 -0.1624 -0.8989 -0.3827 158. (0.00012) RY*( 3) H 7 s( 34.45%)p 1.90( 65.55%) -0.0002 -0.0974 0.5788 -0.0183 -0.2364 0.7741 159. (0.00007) RY*( 4) H 7 s( 64.67%)p 0.55( 35.33%) 160. (0.00004) RY*( 5) H 7 s( 1.28%)p77.14( 98.72%) 161. (0.00089) RY*( 1) H 8 s( 97.31%)p 0.03( 2.69%) -0.0037 0.9864 0.0060 -0.0396 -0.0786 0.1384 162. (0.00015) RY*( 2) H 8 s( 57.84%)p 0.73( 42.16%) -0.0017 -0.0574 0.7584 -0.5971 0.0699 0.2452 163. (0.00013) RY*( 3) H 8 s( 0.56%)p99.99( 99.44%) -0.0009 -0.0155 0.0731 -0.1898 -0.8731 -0.4428 164. (0.00006) RY*( 4) H 8 s( 40.17%)p 1.49( 59.83%) 165. (0.00002) RY*( 5) H 8 s( 4.16%)p23.06( 95.84%) 166. (0.00139) RY*( 1) H 9 s( 97.73%)p 0.02( 2.27%) -0.0042 0.9886 0.0025 0.0972 0.0420 0.1073 167. (0.00013) RY*( 2) H 9 s( 1.90%)p51.53( 98.10%) -0.0003 -0.0130 0.1374 0.1624 0.8989 -0.3827 168. (0.00012) RY*( 3) H 9 s( 34.45%)p 1.90( 65.55%) -0.0002 -0.0974 0.5788 0.0183 0.2364 0.7741 169. (0.00007) RY*( 4) H 9 s( 64.67%)p 0.55( 35.33%) 170. (0.00004) RY*( 5) H 9 s( 1.28%)p77.14( 98.72%) 171. (0.00089) RY*( 1) H 10 s( 97.31%)p 0.03( 2.69%) -0.0037 0.9864 0.0060 0.0396 0.0786 0.1384 172. (0.00015) RY*( 2) H 10 s( 57.84%)p 0.73( 42.16%) -0.0017 -0.0574 0.7584 0.5971 -0.0699 0.2452 173. (0.00013) RY*( 3) H 10 s( 0.56%)p99.99( 99.44%) -0.0009 -0.0155 0.0731 0.1898 0.8731 -0.4428 174. (0.00006) RY*( 4) H 10 s( 40.17%)p 1.49( 59.83%) 175. (0.00002) RY*( 5) H 10 s( 4.16%)p23.06( 95.84%) 176. (0.00164) RY*( 1) H 11 s( 98.04%)p 0.02( 1.96%) -0.0045 0.9902 0.0023 -0.0291 0.1344 0.0253 177. (0.00015) RY*( 2) H 11 s( 35.37%)p 1.83( 64.63%) -0.0014 -0.0395 0.5934 0.0636 0.4226 -0.6809 178. (0.00011) RY*( 3) H 11 s( 15.06%)p 5.64( 84.94%) 0.0003 -0.0780 0.3802 0.3411 0.5126 0.6858 179. (0.00007) RY*( 4) H 11 s( 44.70%)p 1.24( 55.30%) 180. (0.00004) RY*( 5) H 11 s( 6.86%)p13.58( 93.14%) 181. (0.00115) RY*( 1) H 12 s( 97.37%)p 0.03( 2.63%) -0.0037 0.9867 0.0053 0.0195 0.1557 0.0412 182. (0.00013) RY*( 2) H 12 s( 56.58%)p 0.77( 43.42%) -0.0016 -0.0689 0.7490 -0.4639 0.4679 0.0040 183. (0.00013) RY*( 3) H 12 s( 0.64%)p99.99( 99.36%) 0.0005 -0.0450 0.0665 0.1280 0.0054 0.9885 184. (0.00006) RY*( 4) H 12 s( 34.59%)p 1.89( 65.41%) 185. (0.00003) RY*( 5) H 12 s( 10.85%)p 8.22( 89.15%) 186. (0.00068) RY*( 1) H 13 s( 98.71%)p 0.01( 1.29%) -0.0030 0.9935 -0.0016 0.0017 0.1035 -0.0466 187. (0.00023) RY*( 2) H 13 s( 0.78%)p99.99( 99.22%) -0.0002 0.0028 0.0883 -0.9959 -0.0003 0.0192 188. (0.00016) RY*( 3) H 13 s( 90.94%)p 0.10( 9.06%) 0.0048 0.0140 0.9535 0.0901 0.0082 0.2871 189. (0.00006) RY*( 4) H 13 s( 3.91%)p24.55( 96.09%) 190. (0.00004) RY*( 5) H 13 s( 5.70%)p16.54( 94.30%) 191. (0.00068) RY*( 1) H 14 s( 98.71%)p 0.01( 1.29%) -0.0030 0.9935 -0.0016 -0.0017 -0.1035 -0.0466 192. (0.00023) RY*( 2) H 14 s( 0.78%)p99.99( 99.22%) -0.0002 0.0028 0.0883 0.9959 0.0003 0.0192 193. (0.00016) RY*( 3) H 14 s( 90.94%)p 0.10( 9.06%) 0.0048 0.0140 0.9535 -0.0901 -0.0082 0.2871 194. (0.00006) RY*( 4) H 14 s( 3.91%)p24.55( 96.09%) 195. (0.00004) RY*( 5) H 14 s( 5.70%)p16.54( 94.30%) 196. (0.00164) RY*( 1) H 15 s( 98.04%)p 0.02( 1.96%) -0.0045 0.9902 0.0023 0.0291 -0.1344 0.0253 197. (0.00015) RY*( 2) H 15 s( 35.37%)p 1.83( 64.63%) -0.0014 -0.0395 0.5934 -0.0636 -0.4226 -0.6809 198. (0.00011) RY*( 3) H 15 s( 15.06%)p 5.64( 84.94%) 0.0003 -0.0780 0.3802 -0.3411 -0.5126 0.6858 199. (0.00007) RY*( 4) H 15 s( 44.70%)p 1.24( 55.30%) 200. (0.00004) RY*( 5) H 15 s( 6.86%)p13.58( 93.14%) 201. (0.00115) RY*( 1) H 16 s( 97.37%)p 0.03( 2.63%) -0.0037 0.9867 0.0053 -0.0195 -0.1557 0.0412 202. (0.00013) RY*( 2) H 16 s( 56.58%)p 0.77( 43.42%) -0.0016 -0.0689 0.7490 0.4639 -0.4679 0.0040 203. (0.00013) RY*( 3) H 16 s( 0.64%)p99.99( 99.36%) 0.0005 -0.0450 0.0665 -0.1280 -0.0054 0.9885 204. (0.00006) RY*( 4) H 16 s( 34.59%)p 1.89( 65.41%) 205. (0.00003) RY*( 5) H 16 s( 10.85%)p 8.22( 89.15%) 206. (0.01904) BD*( 1) C 1 - C 2 ( 49.08%) 0.7005* C 1 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.10%) -0.0002 -0.5351 -0.0184 -0.0014 0.0001 0.0085 -0.0019 -0.0002 -0.0009 0.4602 0.0159 -0.0045 -0.0002 -0.7067 0.0261 0.0073 0.0010 0.0011 -0.0017 -0.0001 -0.0001 0.0244 0.0006 0.0119 -0.0044 -0.0158 0.0001 ( 50.92%) -0.7136* C 2 s( 32.68%)p 2.06( 67.22%)d 0.00( 0.10%) 0.0000 -0.5717 -0.0008 0.0032 -0.0007 0.0002 -0.0010 0.0004 0.0001 -0.4600 0.0405 0.0039 0.0019 0.6772 0.0102 -0.0171 -0.0026 0.0000 -0.0002 0.0012 -0.0006 0.0115 0.0078 0.0152 -0.0071 -0.0224 0.0031 207. (0.01346) BD*( 1) C 1 - C 6 ( 49.68%) 0.7048* C 1 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) -0.0002 -0.5322 -0.0137 0.0014 -0.0001 -0.1985 0.0087 0.0007 -0.0017 0.4456 0.0195 -0.0093 -0.0007 0.6905 -0.0201 -0.0102 -0.0001 0.0068 -0.0007 0.0086 -0.0004 -0.0203 -0.0007 0.0122 -0.0056 -0.0088 -0.0011 ( 50.32%) -0.7094* C 6 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.09%) -0.0002 -0.5266 -0.0166 0.0002 -0.0001 0.1969 0.0044 -0.0023 0.0010 -0.4690 0.0301 0.0051 -0.0003 -0.6795 -0.0060 0.0108 0.0016 0.0053 0.0016 0.0139 -0.0048 -0.0187 -0.0009 0.0047 -0.0005 -0.0172 0.0032 208. (0.02014) BD*( 1) C 1 - H 15 ( 39.90%) 0.6316* C 1 s( 21.35%)p 3.68( 78.56%)d 0.00( 0.09%) -0.0001 0.4617 -0.0180 -0.0001 0.0000 -0.7952 -0.0126 -0.0060 -0.0021 0.3740 -0.0063 0.0032 0.0002 -0.1146 -0.0012 -0.0009 -0.0001 -0.0173 -0.0026 0.0044 0.0011 -0.0009 -0.0010 0.0194 -0.0009 -0.0152 -0.0024 ( 60.10%) -0.7753* H 15 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0030 -0.0001 0.0150 -0.0082 0.0013 209. (0.01484) BD*( 1) C 1 - H 16 ( 39.82%) 0.6310* C 1 s( 21.69%)p 3.61( 78.22%)d 0.00( 0.09%) 0.0002 -0.4656 0.0121 -0.0007 -0.0000 -0.5713 -0.0150 -0.0051 -0.0016 -0.6687 -0.0065 -0.0088 0.0003 -0.0908 -0.0040 -0.0004 0.0005 -0.0252 -0.0013 -0.0047 -0.0006 -0.0055 0.0000 0.0013 0.0014 0.0131 0.0030 ( 60.18%) -0.7758* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 0.0000 0.0101 0.0137 0.0018 210. (0.01401) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.12%) 0.0001 0.6262 -0.0225 0.0008 -0.0001 0.0067 0.0007 -0.0001 0.0002 -0.7771 0.0305 0.0083 -0.0037 -0.0001 -0.0339 0.0035 -0.0009 -0.0003 -0.0001 -0.0003 0.0002 0.0029 0.0007 -0.0330 0.0002 -0.0083 -0.0088 ( 50.00%) -0.7071* C 3 s( 39.26%)p 1.54( 60.61%)d 0.00( 0.12%) 0.0001 0.6262 -0.0225 0.0008 -0.0001 -0.0067 -0.0007 0.0001 -0.0002 0.7771 -0.0305 -0.0083 0.0037 -0.0001 -0.0339 0.0035 -0.0009 -0.0003 -0.0001 0.0003 -0.0002 -0.0029 -0.0007 -0.0330 0.0002 -0.0083 -0.0088 211. (0.06443) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0008 -0.0022 0.0001 -0.0002 -0.9992 -0.0275 -0.0143 -0.0038 -0.0093 -0.0007 -0.0011 -0.0002 -0.0065 -0.0001 0.0007 -0.0000 0.0235 0.0049 0.0018 -0.0005 0.0012 -0.0010 -0.0007 0.0000 0.0002 -0.0003 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0008 0.0022 -0.0001 0.0002 -0.9992 -0.0275 -0.0143 -0.0038 -0.0093 -0.0007 -0.0011 -0.0002 0.0065 0.0001 -0.0007 0.0000 -0.0235 -0.0049 0.0018 -0.0005 0.0012 -0.0010 0.0007 -0.0000 -0.0002 0.0003 212. (0.01615) BD*( 1) C 2 - H 14 ( 40.23%) 0.6343* C 2 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.06%) 0.0005 -0.5285 -0.0196 -0.0019 0.0006 0.0092 0.0003 0.0001 -0.0001 -0.4247 -0.0076 -0.0012 0.0007 -0.7342 -0.0124 -0.0028 0.0022 0.0007 -0.0002 0.0005 -0.0000 -0.0152 -0.0075 0.0002 0.0017 -0.0158 -0.0048 ( 59.77%) -0.7731* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0008 -0.0005 0.0079 0.0196 213. (0.01904) BD*( 1) C 3 - C 4 ( 50.92%) 0.7136* C 3 s( 32.68%)p 2.06( 67.22%)d 0.00( 0.10%) -0.0000 0.5717 0.0008 -0.0032 0.0007 0.0002 -0.0010 0.0004 0.0001 -0.4600 0.0405 0.0039 0.0019 -0.6772 -0.0102 0.0171 0.0026 -0.0000 0.0002 0.0012 -0.0006 0.0115 0.0078 -0.0152 0.0071 0.0224 -0.0031 ( 49.08%) -0.7005* C 4 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.10%) 0.0002 0.5351 0.0184 0.0014 -0.0001 0.0085 -0.0019 -0.0002 -0.0009 0.4602 0.0159 -0.0045 -0.0002 0.7067 -0.0261 -0.0073 -0.0010 -0.0011 0.0017 -0.0001 -0.0001 0.0244 0.0006 -0.0119 0.0044 0.0158 -0.0001 214. (0.01615) BD*( 1) C 3 - H 13 ( 40.23%) 0.6343* C 3 s( 27.97%)p 2.57( 71.98%)d 0.00( 0.06%) 0.0005 -0.5285 -0.0196 -0.0019 0.0006 -0.0092 -0.0003 -0.0001 0.0001 0.4247 0.0076 0.0012 -0.0007 -0.7342 -0.0124 -0.0028 0.0022 0.0007 -0.0002 -0.0005 0.0000 0.0152 0.0075 0.0002 0.0017 -0.0158 -0.0048 ( 59.77%) -0.7731* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0008 0.0005 -0.0079 0.0196 215. (0.01346) BD*( 1) C 4 - C 5 ( 49.68%) 0.7048* C 4 s( 28.34%)p 2.53( 71.58%)d 0.00( 0.08%) -0.0002 -0.5322 -0.0137 0.0014 -0.0001 0.1985 -0.0087 -0.0007 0.0017 -0.4456 -0.0195 0.0093 0.0007 0.6905 -0.0201 -0.0102 -0.0001 0.0068 -0.0007 -0.0086 0.0004 0.0203 0.0007 0.0122 -0.0056 -0.0088 -0.0011 ( 50.32%) -0.7094* C 5 s( 27.75%)p 2.60( 72.15%)d 0.00( 0.09%) -0.0002 -0.5266 -0.0166 0.0002 -0.0001 -0.1969 -0.0044 0.0023 -0.0010 0.4690 -0.0301 -0.0051 0.0003 -0.6795 -0.0060 0.0108 0.0016 0.0053 0.0016 -0.0139 0.0048 0.0187 0.0009 0.0047 -0.0005 -0.0172 0.0032 216. (0.02014) BD*( 1) C 4 - H 11 ( 39.90%) 0.6316* C 4 s( 21.35%)p 3.68( 78.56%)d 0.00( 0.09%) 0.0001 -0.4617 0.0180 0.0001 -0.0000 -0.7952 -0.0126 -0.0060 -0.0021 0.3740 -0.0063 0.0032 0.0002 0.1146 0.0012 0.0009 0.0001 0.0173 0.0026 0.0044 0.0011 -0.0009 -0.0010 -0.0194 0.0009 0.0152 0.0024 ( 60.10%) -0.7753* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0030 0.0001 0.0150 -0.0082 -0.0013 217. (0.01484) BD*( 1) C 4 - H 12 ( 39.82%) 0.6310* C 4 s( 21.69%)p 3.61( 78.22%)d 0.00( 0.09%) -0.0002 0.4656 -0.0121 0.0007 0.0000 -0.5713 -0.0150 -0.0051 -0.0016 -0.6687 -0.0065 -0.0088 0.0003 0.0908 0.0040 0.0004 -0.0005 0.0252 0.0013 -0.0047 -0.0006 -0.0055 0.0000 -0.0013 -0.0014 -0.0131 -0.0030 ( 60.18%) -0.7758* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0000 0.0101 0.0137 -0.0018 218. (0.01565) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 28.03%)p 2.56( 71.88%)d 0.00( 0.09%) 0.0002 0.5292 0.0153 -0.0010 -0.0001 0.4083 -0.0045 -0.0050 0.0011 0.7420 -0.0076 -0.0120 -0.0019 -0.0161 0.0307 -0.0026 -0.0015 0.0228 -0.0032 0.0035 -0.0036 0.0038 -0.0018 -0.0122 0.0005 -0.0128 -0.0008 ( 50.00%) -0.7071* C 6 s( 28.03%)p 2.56( 71.88%)d 0.00( 0.09%) 0.0002 0.5292 0.0153 -0.0010 -0.0001 -0.4083 0.0045 0.0050 -0.0011 -0.7420 0.0076 0.0120 0.0019 -0.0161 0.0307 -0.0026 -0.0015 0.0228 -0.0032 -0.0035 0.0036 -0.0038 0.0018 -0.0122 0.0005 -0.0128 -0.0008 219. (0.01684) BD*( 1) C 5 - H 9 ( 40.36%) 0.6353* C 5 s( 21.79%)p 3.59( 78.11%)d 0.00( 0.10%) -0.0000 0.4664 -0.0184 -0.0009 -0.0001 -0.8713 -0.0053 -0.0059 -0.0020 0.1470 0.0091 0.0015 -0.0003 -0.0069 0.0134 0.0007 -0.0003 -0.0119 0.0018 -0.0047 0.0040 0.0012 0.0006 0.0229 0.0037 -0.0160 0.0004 ( 59.64%) -0.7723* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0001 0.0176 -0.0025 0.0008 220. (0.01219) BD*( 1) C 5 - H 10 ( 40.08%) 0.6331* C 5 s( 22.44%)p 3.45( 77.48%)d 0.00( 0.08%) -0.0002 0.4735 -0.0104 0.0023 0.0002 0.1825 0.0139 0.0002 0.0008 -0.4533 -0.0087 -0.0062 -0.0004 -0.7318 -0.0092 -0.0102 -0.0010 -0.0062 -0.0002 -0.0105 0.0006 0.0203 0.0033 -0.0053 0.0005 0.0142 0.0018 ( 59.92%) -0.7741* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0001 -0.0024 0.0092 0.0151 221. (0.01684) BD*( 1) C 6 - H 7 ( 40.36%) 0.6353* C 6 s( 21.79%)p 3.59( 78.11%)d 0.00( 0.10%) 0.0000 -0.4664 0.0184 0.0009 0.0001 -0.8713 -0.0053 -0.0059 -0.0020 0.1470 0.0091 0.0015 -0.0003 0.0069 -0.0134 -0.0007 0.0003 0.0119 -0.0018 -0.0047 0.0040 0.0012 0.0006 -0.0229 -0.0037 0.0160 -0.0004 ( 59.64%) -0.7723* H 7 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0001 0.0176 -0.0025 -0.0008 222. (0.01219) BD*( 1) C 6 - H 8 ( 40.08%) 0.6331* C 6 s( 22.44%)p 3.45( 77.48%)d 0.00( 0.08%) -0.0002 0.4735 -0.0104 0.0023 0.0002 -0.1825 -0.0139 -0.0002 -0.0008 0.4533 0.0087 0.0062 0.0004 -0.7318 -0.0092 -0.0102 -0.0010 -0.0062 -0.0002 0.0105 -0.0006 -0.0203 -0.0033 -0.0053 0.0005 0.0142 0.0018 ( 59.92%) -0.7741* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0010 0.0001 0.0024 -0.0092 0.0151 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 33.6 269.2 35.0 269.3 1.5 148.2 90.0 1.8 3. BD ( 1) C 1 - H 15 97.0 154.6 97.4 155.5 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 270.5 92.4 270.6 2.4 92.4 90.6 2.4 6. BD ( 2) C 2 - C 3 90.0 270.5 89.7 0.6 90.1 89.7 180.6 90.1 8. BD ( 1) C 3 - C 4 146.4 269.2 148.2 270.0 1.8 35.0 89.3 1.5 11. BD ( 1) C 4 - H 11 97.0 334.6 97.4 335.5 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 68. RY*( 1) C 3 1.54 1.73 0.046 1. BD ( 1) C 1 - C 2 / 69. RY*( 2) C 3 1.55 1.87 0.048 1. BD ( 1) C 1 - C 2 /134. RY*( 1) C 6 0.76 1.48 0.030 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 1 - C 6 0.74 1.01 0.024 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 1 - H 15 0.51 1.01 0.020 1. BD ( 1) C 1 - C 2 /209. BD*( 1) C 1 - H 16 0.58 1.02 0.022 1. BD ( 1) C 1 - C 2 /210. BD*( 1) C 2 - C 3 2.55 1.29 0.051 1. BD ( 1) C 1 - C 2 /214. BD*( 1) C 3 - H 13 3.25 1.06 0.052 1. BD ( 1) C 1 - C 2 /222. BD*( 1) C 6 - H 8 1.44 1.03 0.034 2. BD ( 1) C 1 - C 6 / 46. RY*( 1) C 2 0.65 1.71 0.030 2. BD ( 1) C 1 - C 6 /112. RY*( 1) C 5 0.89 1.46 0.032 2. BD ( 1) C 1 - C 6 /206. BD*( 1) C 1 - C 2 0.90 1.03 0.027 2. BD ( 1) C 1 - C 6 /212. BD*( 1) C 2 - H 14 2.39 1.04 0.044 2. BD ( 1) C 1 - C 6 /218. BD*( 1) C 5 - C 6 0.62 0.98 0.022 2. BD ( 1) C 1 - C 6 /220. BD*( 1) C 5 - H 10 1.69 1.00 0.037 3. BD ( 1) C 1 - H 15 / 48. RY*( 3) C 2 0.83 1.36 0.030 3. BD ( 1) C 1 - H 15 /210. BD*( 1) C 2 - C 3 0.98 1.16 0.030 3. BD ( 1) C 1 - H 15 /211. BD*( 2) C 2 - C 3 4.66 0.54 0.045 3. BD ( 1) C 1 - H 15 /221. BD*( 1) C 6 - H 7 2.53 0.88 0.042 4. BD ( 1) C 1 - H 16 /135. RY*( 2) C 6 0.58 1.83 0.029 4. BD ( 1) C 1 - H 16 /210. BD*( 1) C 2 - C 3 2.30 1.16 0.046 4. BD ( 1) C 1 - H 16 /211. BD*( 2) C 2 - C 3 2.80 0.55 0.035 4. BD ( 1) C 1 - H 16 /218. BD*( 1) C 5 - C 6 2.72 0.88 0.044 4. BD ( 1) C 1 - H 16 /221. BD*( 1) C 6 - H 7 0.57 0.88 0.020 5. BD ( 1) C 2 - C 3 / 24. RY*( 1) C 1 0.90 1.56 0.034 5. BD ( 1) C 2 - C 3 / 25. RY*( 2) C 1 0.54 1.75 0.027 5. BD ( 1) C 2 - C 3 / 26. RY*( 3) C 1 0.74 1.99 0.034 5. BD ( 1) C 2 - C 3 / 90. RY*( 1) C 4 0.90 1.56 0.034 5. BD ( 1) C 2 - C 3 / 91. RY*( 2) C 4 0.54 1.75 0.027 5. BD ( 1) C 2 - C 3 / 92. RY*( 3) C 4 0.74 1.99 0.034 5. BD ( 1) C 2 - C 3 /206. BD*( 1) C 1 - C 2 1.98 1.17 0.043 5. BD ( 1) C 2 - C 3 /209. BD*( 1) C 1 - H 16 0.50 1.14 0.021 5. BD ( 1) C 2 - C 3 /212. BD*( 1) C 2 - H 14 1.46 1.18 0.037 5. BD ( 1) C 2 - C 3 /213. BD*( 1) C 3 - C 4 1.98 1.17 0.043 5. BD ( 1) C 2 - C 3 /214. BD*( 1) C 3 - H 13 1.46 1.18 0.037 5. BD ( 1) C 2 - C 3 /217. BD*( 1) C 4 - H 12 0.50 1.14 0.021 6. BD ( 2) C 2 - C 3 /208. BD*( 1) C 1 - H 15 3.51 0.66 0.043 6. BD ( 2) C 2 - C 3 /209. BD*( 1) C 1 - H 16 2.00 0.66 0.033 6. BD ( 2) C 2 - C 3 /216. BD*( 1) C 4 - H 11 3.51 0.66 0.043 6. BD ( 2) C 2 - C 3 /217. BD*( 1) C 4 - H 12 2.00 0.66 0.033 7. BD ( 1) C 2 - H 14 / 24. RY*( 1) C 1 0.72 1.33 0.028 7. BD ( 1) C 2 - H 14 / 68. RY*( 1) C 3 1.65 1.62 0.046 7. BD ( 1) C 2 - H 14 / 69. RY*( 2) C 3 0.90 1.75 0.036 7. BD ( 1) C 2 - H 14 /186. RY*( 1) H 13 0.53 1.53 0.026 7. BD ( 1) C 2 - H 14 /207. BD*( 1) C 1 - C 6 2.34 0.89 0.041 7. BD ( 1) C 2 - H 14 /210. BD*( 1) C 2 - C 3 1.40 1.18 0.036 7. BD ( 1) C 2 - H 14 /213. BD*( 1) C 3 - C 4 6.05 0.93 0.067 7. BD ( 1) C 2 - H 14 /214. BD*( 1) C 3 - H 13 0.78 0.95 0.024 8. BD ( 1) C 3 - C 4 / 46. RY*( 1) C 2 1.54 1.73 0.046 8. BD ( 1) C 3 - C 4 / 47. RY*( 2) C 2 1.55 1.87 0.048 8. BD ( 1) C 3 - C 4 /112. RY*( 1) C 5 0.76 1.48 0.030 8. BD ( 1) C 3 - C 4 /210. BD*( 1) C 2 - C 3 2.55 1.29 0.051 8. BD ( 1) C 3 - C 4 /212. BD*( 1) C 2 - H 14 3.25 1.06 0.052 8. BD ( 1) C 3 - C 4 /215. BD*( 1) C 4 - C 5 0.74 1.01 0.024 8. BD ( 1) C 3 - C 4 /216. BD*( 1) C 4 - H 11 0.51 1.01 0.020 8. BD ( 1) C 3 - C 4 /217. BD*( 1) C 4 - H 12 0.58 1.02 0.022 8. BD ( 1) C 3 - C 4 /220. BD*( 1) C 5 - H 10 1.44 1.03 0.034 9. BD ( 1) C 3 - H 13 / 46. RY*( 1) C 2 1.65 1.62 0.046 9. BD ( 1) C 3 - H 13 / 47. RY*( 2) C 2 0.90 1.75 0.036 9. BD ( 1) C 3 - H 13 / 90. RY*( 1) C 4 0.72 1.33 0.028 9. BD ( 1) C 3 - H 13 /191. RY*( 1) H 14 0.53 1.53 0.026 9. BD ( 1) C 3 - H 13 /206. BD*( 1) C 1 - C 2 6.05 0.93 0.067 9. BD ( 1) C 3 - H 13 /210. BD*( 1) C 2 - C 3 1.40 1.18 0.036 9. BD ( 1) C 3 - H 13 /212. BD*( 1) C 2 - H 14 0.78 0.95 0.024 9. BD ( 1) C 3 - H 13 /215. BD*( 1) C 4 - C 5 2.34 0.89 0.041 10. BD ( 1) C 4 - C 5 / 68. RY*( 1) C 3 0.65 1.71 0.030 10. BD ( 1) C 4 - C 5 /134. RY*( 1) C 6 0.89 1.46 0.032 10. BD ( 1) C 4 - C 5 /213. BD*( 1) C 3 - C 4 0.90 1.03 0.027 10. BD ( 1) C 4 - C 5 /214. BD*( 1) C 3 - H 13 2.39 1.04 0.044 10. BD ( 1) C 4 - C 5 /218. BD*( 1) C 5 - C 6 0.62 0.98 0.022 10. BD ( 1) C 4 - C 5 /222. BD*( 1) C 6 - H 8 1.69 1.00 0.037 11. BD ( 1) C 4 - H 11 / 70. RY*( 3) C 3 0.83 1.36 0.030 11. BD ( 1) C 4 - H 11 /210. BD*( 1) C 2 - C 3 0.98 1.16 0.030 11. BD ( 1) C 4 - H 11 /211. BD*( 2) C 2 - C 3 4.66 0.54 0.045 11. BD ( 1) C 4 - H 11 /219. BD*( 1) C 5 - H 9 2.53 0.88 0.042 12. BD ( 1) C 4 - H 12 /113. RY*( 2) C 5 0.58 1.83 0.029 12. BD ( 1) C 4 - H 12 /210. BD*( 1) C 2 - C 3 2.30 1.16 0.046 12. BD ( 1) C 4 - H 12 /211. BD*( 2) C 2 - C 3 2.80 0.55 0.035 12. BD ( 1) C 4 - H 12 /218. BD*( 1) C 5 - C 6 2.72 0.88 0.044 12. BD ( 1) C 4 - H 12 /219. BD*( 1) C 5 - H 9 0.57 0.88 0.020 13. BD ( 1) C 5 - C 6 / 24. RY*( 1) C 1 0.76 1.42 0.029 13. BD ( 1) C 5 - C 6 / 90. RY*( 1) C 4 0.76 1.42 0.029 13. BD ( 1) C 5 - C 6 /207. BD*( 1) C 1 - C 6 0.63 0.98 0.022 13. BD ( 1) C 5 - C 6 /209. BD*( 1) C 1 - H 16 1.60 0.99 0.036 13. BD ( 1) C 5 - C 6 /215. BD*( 1) C 4 - C 5 0.63 0.98 0.022 13. BD ( 1) C 5 - C 6 /217. BD*( 1) C 4 - H 12 1.60 0.99 0.036 14. BD ( 1) C 5 - H 9 /216. BD*( 1) C 4 - H 11 2.67 0.87 0.043 14. BD ( 1) C 5 - H 9 /217. BD*( 1) C 4 - H 12 0.50 0.88 0.019 14. BD ( 1) C 5 - H 9 /221. BD*( 1) C 6 - H 7 2.81 0.88 0.045 15. BD ( 1) C 5 - H 10 /135. RY*( 2) C 6 0.57 1.83 0.029 15. BD ( 1) C 5 - H 10 /207. BD*( 1) C 1 - C 6 2.86 0.88 0.045 15. BD ( 1) C 5 - H 10 /213. BD*( 1) C 3 - C 4 2.81 0.92 0.045 15. BD ( 1) C 5 - H 10 /216. BD*( 1) C 4 - H 11 0.55 0.88 0.020 16. BD ( 1) C 6 - H 7 /208. BD*( 1) C 1 - H 15 2.67 0.87 0.043 16. BD ( 1) C 6 - H 7 /209. BD*( 1) C 1 - H 16 0.50 0.88 0.019 16. BD ( 1) C 6 - H 7 /219. BD*( 1) C 5 - H 9 2.81 0.88 0.045 17. BD ( 1) C 6 - H 8 /113. RY*( 2) C 5 0.57 1.83 0.029 17. BD ( 1) C 6 - H 8 /206. BD*( 1) C 1 - C 2 2.81 0.92 0.045 17. BD ( 1) C 6 - H 8 /208. BD*( 1) C 1 - H 15 0.55 0.88 0.020 17. BD ( 1) C 6 - H 8 /215. BD*( 1) C 4 - C 5 2.86 0.88 0.045 18. CR ( 1) C 1 /136. RY*( 3) C 6 0.55 11.12 0.070 18. CR ( 1) C 1 /210. BD*( 1) C 2 - C 3 0.57 10.70 0.070 19. CR ( 1) C 2 / 26. RY*( 3) C 1 1.11 11.28 0.100 19. CR ( 1) C 2 / 69. RY*( 2) C 3 2.58 11.27 0.152 19. CR ( 1) C 2 /210. BD*( 1) C 2 - C 3 0.91 10.69 0.088 19. CR ( 1) C 2 /213. BD*( 1) C 3 - C 4 1.04 10.45 0.093 20. CR ( 1) C 3 / 47. RY*( 2) C 2 2.58 11.27 0.152 20. CR ( 1) C 3 / 92. RY*( 3) C 4 1.11 11.28 0.100 20. CR ( 1) C 3 /206. BD*( 1) C 1 - C 2 1.04 10.45 0.093 20. CR ( 1) C 3 /210. BD*( 1) C 2 - C 3 0.91 10.69 0.088 21. CR ( 1) C 4 /114. RY*( 3) C 5 0.55 11.12 0.070 21. CR ( 1) C 4 /210. BD*( 1) C 2 - C 3 0.57 10.70 0.070 22. CR ( 1) C 5 /136. RY*( 3) C 6 0.52 11.11 0.068 22. CR ( 1) C 5 /137. RY*( 4) C 6 0.51 10.88 0.066 23. CR ( 1) C 6 /114. RY*( 3) C 5 0.52 11.11 0.068 23. CR ( 1) C 6 /115. RY*( 4) C 5 0.51 10.88 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10) 1. BD ( 1) C 1 - C 2 1.98048 -0.61347 214(v),210(g),69(v),68(v) 222(v),134(v),207(g),209(g) 208(g) 2. BD ( 1) C 1 - C 6 1.98291 -0.59101 212(v),220(v),206(g),112(v) 46(v),218(g) 3. BD ( 1) C 1 - H 15 1.96806 -0.48050 211(v),221(v),210(v),48(v) 4. BD ( 1) C 1 - H 16 1.97247 -0.48188 211(v),218(v),210(v),135(v) 221(v) 5. BD ( 1) C 2 - C 3 1.98456 -0.73429 206(g),213(g),212(g),214(g) 24(v),90(v),26(v),92(v) 25(v),91(v) 6. BD ( 2) C 2 - C 3 1.95981 -0.26066 208(v),216(v),209(v),217(v) 7. BD ( 1) C 2 - H 14 1.97653 -0.49878 213(v),207(v),68(v),210(g) 69(v),214(v),24(v),186(r) 8. BD ( 1) C 3 - C 4 1.98048 -0.61347 212(v),210(g),47(v),46(v) 220(v),112(v),215(g),217(g) 216(g) 9. BD ( 1) C 3 - H 13 1.97653 -0.49878 206(v),215(v),46(v),210(g) 47(v),212(v),90(v),191(r) 10. BD ( 1) C 4 - C 5 1.98291 -0.59101 214(v),222(v),213(g),134(v) 68(v),218(g) 11. BD ( 1) C 4 - H 11 1.96806 -0.48050 211(v),219(v),210(v),70(v) 12. BD ( 1) C 4 - H 12 1.97247 -0.48188 211(v),218(v),210(v),113(v) 219(v) 13. BD ( 1) C 5 - C 6 1.98446 -0.59139 209(v),217(v),24(v),90(v) 207(g),215(g) 14. BD ( 1) C 5 - H 9 1.97881 -0.47983 221(v),216(v) 15. BD ( 1) C 5 - H 10 1.98084 -0.48306 207(v),213(v),135(v),216(v) 16. BD ( 1) C 6 - H 7 1.97881 -0.47983 219(v),208(v) 17. BD ( 1) C 6 - H 8 1.98084 -0.48306 215(v),206(v),113(v),208(v) 18. CR ( 1) C 1 1.99926 -10.02437 210(v),136(v) 19. CR ( 1) C 2 1.99908 -10.01559 69(v),26(v),213(v),210(g) 20. CR ( 1) C 3 1.99908 -10.01559 47(v),92(v),206(v),210(g) 21. CR ( 1) C 4 1.99926 -10.02437 210(v),114(v) 22. CR ( 1) C 5 1.99930 -10.02180 136(v),137(v) 23. CR ( 1) C 6 1.99930 -10.02180 114(v),115(v) 24. RY*( 1) C 1 0.00441 0.82930 25. RY*( 2) C 1 0.00207 1.01401 26. RY*( 3) C 1 0.00111 1.25973 27. RY*( 4) C 1 0.00075 0.92418 28. RY*( 5) C 1 0.00058 1.50870 29. RY*( 6) C 1 0.00035 1.44658 30. RY*( 7) C 1 0.00022 1.23416 31. RY*( 8) C 1 0.00020 1.56480 32. RY*( 9) C 1 0.00009 1.91819 33. RY*( 10) C 1 0.00006 1.63494 34. RY*( 11) C 1 0.00002 1.90497 35. RY*( 12) C 1 0.00002 1.84335 36. RY*( 13) C 1 0.00000 0.89751 37. RY*( 14) C 1 0.00000 3.13228 38. RY*( 15) C 1 0.00000 2.71015 39. RY*( 16) C 1 0.00000 2.93084 40. RY*( 17) C 1 0.00000 23.02972 41. RY*( 18) C 1 0.00001 3.06494 42. RY*( 19) C 1 0.00000 1.25394 43. RY*( 20) C 1 0.00000 3.35537 44. RY*( 21) C 1 0.00000 1.42026 45. RY*( 22) C 1 0.00000 3.02091 46. RY*( 1) C 2 0.00566 1.11673 47. RY*( 2) C 2 0.00241 1.25383 48. RY*( 3) C 2 0.00146 0.88154 49. RY*( 4) C 2 0.00078 0.96770 50. RY*( 5) C 2 0.00048 0.94636 51. RY*( 6) C 2 0.00033 1.80591 52. RY*( 7) C 2 0.00020 1.65068 53. RY*( 8) C 2 0.00011 1.17729 54. RY*( 9) C 2 0.00009 2.32002 55. RY*( 10) C 2 0.00005 2.45868 56. RY*( 11) C 2 0.00001 2.21190 57. RY*( 12) C 2 0.00000 2.32408 58. RY*( 13) C 2 0.00000 1.73152 59. RY*( 14) C 2 0.00000 1.29531 60. RY*( 15) C 2 0.00001 1.74810 61. RY*( 16) C 2 0.00000 2.67003 62. RY*( 17) C 2 0.00001 2.88330 63. RY*( 18) C 2 0.00001 2.79688 64. RY*( 19) C 2 0.00000 2.86845 65. RY*( 20) C 2 0.00001 3.14207 66. RY*( 21) C 2 0.00001 1.66284 67. RY*( 22) C 2 0.00000 22.02468 68. RY*( 1) C 3 0.00566 1.11673 69. RY*( 2) C 3 0.00241 1.25383 70. RY*( 3) C 3 0.00146 0.88154 71. RY*( 4) C 3 0.00078 0.96770 72. RY*( 5) C 3 0.00048 0.94636 73. RY*( 6) C 3 0.00033 1.80591 74. RY*( 7) C 3 0.00020 1.65068 75. RY*( 8) C 3 0.00011 1.17729 76. RY*( 9) C 3 0.00009 2.32002 77. RY*( 10) C 3 0.00005 2.45868 78. RY*( 11) C 3 0.00001 2.21190 79. RY*( 12) C 3 0.00000 2.32408 80. RY*( 13) C 3 0.00000 1.73152 81. RY*( 14) C 3 0.00000 1.29531 82. RY*( 15) C 3 0.00001 1.74810 83. RY*( 16) C 3 0.00000 2.67003 84. RY*( 17) C 3 0.00001 2.88330 85. RY*( 18) C 3 0.00001 2.79688 86. RY*( 19) C 3 0.00000 2.86845 87. RY*( 20) C 3 0.00001 3.14207 88. RY*( 21) C 3 0.00001 1.66284 89. RY*( 22) C 3 0.00000 22.02468 90. RY*( 1) C 4 0.00441 0.82930 91. RY*( 2) C 4 0.00207 1.01401 92. RY*( 3) C 4 0.00111 1.25973 93. RY*( 4) C 4 0.00075 0.92418 94. RY*( 5) C 4 0.00058 1.50870 95. RY*( 6) C 4 0.00035 1.44658 96. RY*( 7) C 4 0.00022 1.23416 97. RY*( 8) C 4 0.00020 1.56480 98. RY*( 9) C 4 0.00009 1.91819 99. RY*( 10) C 4 0.00006 1.63494 100. RY*( 11) C 4 0.00002 1.90497 101. RY*( 12) C 4 0.00002 1.84335 102. RY*( 13) C 4 0.00000 0.89751 103. RY*( 14) C 4 0.00000 3.13228 104. RY*( 15) C 4 0.00000 2.71015 105. RY*( 16) C 4 0.00000 2.93084 106. RY*( 17) C 4 0.00000 23.02972 107. RY*( 18) C 4 0.00001 3.06494 108. RY*( 19) C 4 0.00000 1.25394 109. RY*( 20) C 4 0.00000 3.35537 110. RY*( 21) C 4 0.00000 1.42026 111. RY*( 22) C 4 0.00000 3.02091 112. RY*( 1) C 5 0.00458 0.86570 113. RY*( 2) C 5 0.00140 1.35118 114. RY*( 3) C 5 0.00079 1.09079 115. RY*( 4) C 5 0.00072 0.86076 116. RY*( 5) C 5 0.00051 1.25817 117. RY*( 6) C 5 0.00033 1.22416 118. RY*( 7) C 5 0.00019 2.64680 119. RY*( 8) C 5 0.00012 1.69451 120. RY*( 9) C 5 0.00009 1.42197 121. RY*( 10) C 5 0.00007 2.58487 122. RY*( 11) C 5 0.00005 1.57642 123. RY*( 12) C 5 0.00003 1.17319 124. RY*( 13) C 5 0.00000 2.75289 125. RY*( 14) C 5 0.00000 23.08999 126. RY*( 15) C 5 0.00000 1.67921 127. RY*( 16) C 5 0.00000 2.53477 128. RY*( 17) C 5 0.00000 1.43481 129. RY*( 18) C 5 0.00000 2.95563 130. RY*( 19) C 5 0.00000 2.12401 131. RY*( 20) C 5 0.00001 2.97653 132. RY*( 21) C 5 0.00000 1.52010 133. RY*( 22) C 5 0.00001 3.15140 134. RY*( 1) C 6 0.00458 0.86570 135. RY*( 2) C 6 0.00140 1.35118 136. RY*( 3) C 6 0.00079 1.09079 137. RY*( 4) C 6 0.00072 0.86076 138. RY*( 5) C 6 0.00051 1.25817 139. RY*( 6) C 6 0.00033 1.22416 140. RY*( 7) C 6 0.00019 2.64680 141. RY*( 8) C 6 0.00012 1.69451 142. RY*( 9) C 6 0.00009 1.42197 143. RY*( 10) C 6 0.00007 2.58487 144. RY*( 11) C 6 0.00005 1.57642 145. RY*( 12) C 6 0.00003 1.17319 146. RY*( 13) C 6 0.00000 2.75289 147. RY*( 14) C 6 0.00000 23.08999 148. RY*( 15) C 6 0.00000 1.67921 149. RY*( 16) C 6 0.00000 2.53477 150. RY*( 17) C 6 0.00000 1.43481 151. RY*( 18) C 6 0.00000 2.95563 152. RY*( 19) C 6 0.00000 2.12401 153. RY*( 20) C 6 0.00001 2.97653 154. RY*( 21) C 6 0.00000 1.52010 155. RY*( 22) C 6 0.00001 3.15140 156. RY*( 1) H 7 0.00139 0.84970 157. RY*( 2) H 7 0.00013 2.20017 158. RY*( 3) H 7 0.00012 2.02689 159. RY*( 4) H 7 0.00007 2.21857 160. RY*( 5) H 7 0.00004 2.86135 161. RY*( 1) H 8 0.00089 0.75035 162. RY*( 2) H 8 0.00015 2.13237 163. RY*( 3) H 8 0.00013 2.22462 164. RY*( 4) H 8 0.00006 2.20703 165. RY*( 5) H 8 0.00002 2.87274 166. RY*( 1) H 9 0.00139 0.84970 167. RY*( 2) H 9 0.00013 2.20017 168. RY*( 3) H 9 0.00012 2.02689 169. RY*( 4) H 9 0.00007 2.21857 170. RY*( 5) H 9 0.00004 2.86135 171. RY*( 1) H 10 0.00089 0.75035 172. RY*( 2) H 10 0.00015 2.13237 173. RY*( 3) H 10 0.00013 2.22462 174. RY*( 4) H 10 0.00006 2.20703 175. RY*( 5) H 10 0.00002 2.87274 176. RY*( 1) H 11 0.00164 0.75370 177. RY*( 2) H 11 0.00015 2.12180 178. RY*( 3) H 11 0.00011 2.10942 179. RY*( 4) H 11 0.00007 2.17486 180. RY*( 5) H 11 0.00004 2.89256 181. RY*( 1) H 12 0.00115 0.74030 182. RY*( 2) H 12 0.00013 2.13119 183. RY*( 3) H 12 0.00013 2.18276 184. RY*( 4) H 12 0.00006 2.18978 185. RY*( 5) H 12 0.00003 2.86713 186. RY*( 1) H 13 0.00068 1.02867 187. RY*( 2) H 13 0.00023 1.95893 188. RY*( 3) H 13 0.00016 2.18688 189. RY*( 4) H 13 0.00006 2.48363 190. RY*( 5) H 13 0.00004 2.67173 191. RY*( 1) H 14 0.00068 1.02867 192. RY*( 2) H 14 0.00023 1.95893 193. RY*( 3) H 14 0.00016 2.18688 194. RY*( 4) H 14 0.00006 2.48363 195. RY*( 5) H 14 0.00004 2.67173 196. RY*( 1) H 15 0.00164 0.75370 197. RY*( 2) H 15 0.00015 2.12180 198. RY*( 3) H 15 0.00011 2.10942 199. RY*( 4) H 15 0.00007 2.17486 200. RY*( 5) H 15 0.00004 2.89256 201. RY*( 1) H 16 0.00115 0.74030 202. RY*( 2) H 16 0.00013 2.13119 203. RY*( 3) H 16 0.00013 2.18276 204. RY*( 4) H 16 0.00006 2.18978 205. RY*( 5) H 16 0.00003 2.86713 206. BD*( 1) C 1 - C 2 0.01904 0.43450 207. BD*( 1) C 1 - C 6 0.01346 0.39294 208. BD*( 1) C 1 - H 15 0.02014 0.39486 209. BD*( 1) C 1 - H 16 0.01484 0.40264 210. BD*( 1) C 2 - C 3 0.01401 0.67723 211. BD*( 2) C 2 - C 3 0.06443 0.06332 212. BD*( 1) C 2 - H 14 0.01615 0.44822 213. BD*( 1) C 3 - C 4 0.01904 0.43450 214. BD*( 1) C 3 - H 13 0.01615 0.44822 215. BD*( 1) C 4 - C 5 0.01346 0.39294 216. BD*( 1) C 4 - H 11 0.02014 0.39486 217. BD*( 1) C 4 - H 12 0.01484 0.40264 218. BD*( 1) C 5 - C 6 0.01565 0.39383 219. BD*( 1) C 5 - H 9 0.01684 0.40243 220. BD*( 1) C 5 - H 10 0.01219 0.41177 221. BD*( 1) C 6 - H 7 0.01684 0.40243 222. BD*( 1) C 6 - H 8 0.01219 0.41177 ------------------------------- Total Lewis 45.60432 ( 99.1398%) Valence non-Lewis 0.31942 ( 0.6944%) Rydberg non-Lewis 0.07627 ( 0.1658%) ------------------------------- Total unit 1 46.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H10\ESSELMAN\11-Sep-202 5\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H10 cyclo hexene\\0,1\C\C,1,1.506499203\C,2,1.331334809,1,123.568233\C,3,1.50649 9203,2,123.568233,1,-1.65693281,0\C,4,1.534081479,3,112.132005,2,-13.7 7165843,0\C,1,1.534081479,2,112.132005,3,-13.77165843,0\H,6,1.09578184 5,1,109.1348478,2,-76.36953507,0\H,6,1.093386154,1,110.1901997,2,166.7 801431,0\H,5,1.095781845,6,109.0525574,1,60.21389602,0\H,5,1.093386154 ,6,110.6258716,1,177.2669942,0\H,4,1.09835598,3,109.2946613,2,108.5674 413,0\H,4,1.095238093,3,109.5475186,2,-136.4139106,0\H,3,1.086405819,2 ,119.3427575,1,178.5647538,0\H,2,1.086405819,1,117.0886596,6,166.01128 62,0\H,1,1.09835598,2,109.2946613,3,108.5674413,0\H,1,1.095238093,2,10 9.5475186,3,-136.4139106,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-234 .7188358\RMSD=6.025e-09\Dipole=0.0772062,-0.0020191,-0.1163446\Quadrup ole=0.6352765,-0.9031838,0.2679072,0.0147341,0.4346422,0.0251035\PG=C0 2 [X(C6H10)]\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 2 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:22:36 2025.