Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273847/Gau-628798.inp" -scrdir="/scratch/webmo-1704971/273847/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 628800. 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; ----------------------------------------- C6H15O(+1) protonated 3-methyl-3-pentanol ----------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 15 B16 3 A15 2 D14 0 H 2 B17 1 A16 3 D15 0 H 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.53046 B2 1.51643 B3 1.51438 B4 1.52961 B5 1.09007 B6 1.08993 B7 1.09114 B8 1.09539 B9 1.09683 B10 1.50175 B11 1.08758 B12 1.09449 B13 1.08948 B14 1.73661 B15 0.973 B16 0.97308 B17 1.09392 B18 1.0966 B19 1.09005 B20 1.09487 B21 1.08972 A1 118.07905 A2 113.8121 A3 117.9508 A4 109.16344 A5 112.12382 A6 112.21431 A7 108.72897 A8 104.23994 A9 116.89629 A10 112.10346 A11 107.13037 A12 112.75247 A13 104.50082 A14 111.26964 A15 111.72829 A16 110.55579 A17 108.95097 A18 109.22216 A19 112.92459 A20 112.65665 D1 171.01322 D2 -176.96782 D3 177.12718 D4 -64.20398 D5 57.96754 D6 -49.78078 D7 61.28864 D8 -48.22916 D9 171.04288 D10 -70.83713 D11 46.80052 D12 61.63482 D13 -58.24206 D14 62.28605 D15 126.42981 D16 -118.51453 D17 179.37893 D18 -62.87222 D19 60.31814 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 1.530461 3 6 0 1.337942 0.000000 2.244227 4 6 0 1.233273 0.216419 3.739400 5 6 0 2.531377 0.304378 4.543699 6 1 0 2.292583 0.511020 5.587021 7 1 0 3.093059 -0.629378 4.519930 8 1 0 3.182466 1.105284 4.189828 9 1 0 0.600769 1.091330 3.924720 10 1 0 0.637949 -0.633791 4.094056 11 6 0 2.357281 -0.998874 1.776823 12 1 0 3.332149 -0.830737 2.228691 13 1 0 2.007817 -1.987285 2.091201 14 1 0 2.456777 -1.023286 0.692169 15 8 0 2.097565 1.479425 1.744154 16 1 0 2.190345 1.518988 0.776393 17 1 0 1.588149 2.259123 2.026011 18 1 0 -0.608249 0.824111 1.914556 19 1 0 -0.495123 -0.911352 1.886593 20 1 0 -1.029218 -0.011157 -0.358879 21 1 0 0.459803 0.897461 -0.426472 22 1 0 0.497969 -0.873675 -0.419768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530461 0.000000 3 C 2.612785 1.516427 0.000000 4 C 3.943464 2.539136 1.514376 0.000000 5 C 5.210155 3.947166 2.608544 1.529611 0.000000 6 H 6.060684 4.687511 3.513795 2.150031 1.090067 7 H 5.512976 4.347420 2.942002 2.187100 1.089932 8 H 5.376282 4.292083 2.899877 2.189138 1.091143 9 H 4.117687 2.698963 2.135060 1.095387 2.174781 10 H 4.191654 2.716742 2.076908 1.096835 2.160419 11 C 3.116347 2.572006 1.501754 2.567496 3.063393 12 H 4.093947 3.504407 2.160376 2.789992 2.699812 13 H 3.514790 2.880114 2.102724 2.858809 3.397143 14 H 2.749902 2.790269 2.169744 3.509907 4.074622 15 O 3.103313 2.575683 1.736605 2.514596 3.066982 16 H 2.776278 2.770118 2.277817 3.375216 3.972930 17 H 3.424993 2.805606 2.283388 2.689662 3.324073 18 H 2.171325 1.093917 2.139042 2.662808 4.127925 19 H 2.152891 1.096603 2.078122 2.773466 4.206889 20 H 1.090050 2.151516 3.518485 4.686848 6.067345 21 H 1.094867 2.201463 2.951135 4.291452 5.417173 22 H 1.089719 2.194237 2.926728 4.362070 5.491681 6 7 8 9 10 6 H 0.000000 7 H 1.754979 0.000000 8 H 1.759883 1.768054 0.000000 9 H 2.441770 3.086522 2.595310 0.000000 10 H 2.505465 2.491778 3.083524 1.733810 0.000000 11 C 4.098973 2.864007 3.306208 3.473866 2.908428 12 H 3.762897 2.312463 2.759827 3.745836 3.282847 13 H 4.306203 2.986702 3.917655 3.849603 2.778473 14 H 5.132313 3.900228 4.158252 4.285528 3.877200 15 O 3.967804 3.625326 2.701539 2.673178 3.481120 16 H 4.916157 4.409585 3.578687 3.552690 4.248679 17 H 4.029006 4.102174 2.924944 2.437982 3.680848 18 H 4.690400 4.753976 4.430061 2.360908 2.903223 19 H 4.846403 4.459712 4.785016 3.060339 2.496755 20 H 6.830868 6.417020 6.298846 4.713974 4.795388 21 H 6.298454 5.807940 5.363423 4.357789 4.776153 22 H 6.420245 5.585230 5.689568 4.769318 4.522361 11 12 13 14 15 11 C 0.000000 12 H 1.087576 0.000000 13 H 1.094492 1.763621 0.000000 14 H 1.089482 1.778835 1.757313 0.000000 15 O 2.492084 2.663798 3.485193 2.738479 0.000000 16 H 2.714471 2.988996 3.749131 2.557583 0.973003 17 H 3.356815 3.553851 4.267593 3.647994 0.973077 18 H 3.483763 4.285316 3.844339 3.781730 2.789248 19 H 2.855856 3.843376 2.732070 3.186360 3.529608 20 H 4.123734 5.136998 4.373963 3.779056 4.052327 21 H 3.471457 4.276322 4.129985 2.988064 2.780748 22 H 2.880578 3.879273 3.134443 2.257369 3.574681 16 17 18 19 20 16 H 0.000000 17 H 1.572255 0.000000 18 H 3.100064 2.625994 0.000000 19 H 3.788249 3.796231 1.739370 0.000000 20 H 3.741092 4.206243 2.458332 2.477448 0.000000 21 H 2.197260 3.023567 2.574204 3.087710 1.745663 22 H 3.165403 4.121257 3.091159 2.511365 1.754977 21 22 21 H 0.000000 22 H 1.771560 0.000000 Stoichiometry C6H15O(1+) Framework group C1[X(C6H15O)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.599516 -0.154829 -0.012843 2 6 0 1.261233 -0.885285 -0.146052 3 6 0 -0.007782 -0.109833 0.150306 4 6 0 -1.276720 -0.850978 -0.215530 5 6 0 -2.610560 -0.127671 -0.022123 6 1 0 -3.419199 -0.767744 -0.375186 7 1 0 -2.808891 0.094287 1.026377 8 1 0 -2.659211 0.805610 -0.585339 9 1 0 -1.182267 -1.225375 -1.240604 10 1 0 -1.252909 -1.751733 0.409866 11 6 0 -0.035171 0.687652 1.422522 12 1 0 -0.909469 1.331670 1.483068 13 1 0 -0.087003 -0.026959 2.249902 14 1 0 0.866678 1.281590 1.567010 15 8 0 -0.018404 1.171202 -1.022142 16 1 0 0.780931 1.721419 -0.951011 17 1 0 -0.062430 0.827107 -1.931284 18 1 0 1.172988 -1.348353 -1.133186 19 1 0 1.238837 -1.720046 0.564729 20 1 0 3.410021 -0.845203 -0.246666 21 1 0 2.701211 0.680203 -0.713636 22 1 0 2.774848 0.219577 0.995406 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9373760 1.5533836 1.5325333 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 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 **** 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 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 **** 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 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 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 **** 22 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 293 symmetry adapted cartesian basis functions of A symmetry. There are 279 symmetry adapted basis functions of A symmetry. 279 basis functions, 414 primitive gaussians, 293 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3669481976 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 279 RedAO= T EigKep= 1.23D-05 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.729312210 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.41724 -10.45333 -10.35242 -10.34811 -10.34109 Alpha occ. eigenvalues -- -10.32400 -10.30844 -1.30277 -1.01982 -0.93241 Alpha occ. eigenvalues -- -0.90167 -0.84441 -0.80741 -0.77987 -0.75778 Alpha occ. eigenvalues -- -0.68082 -0.66133 -0.63694 -0.60400 -0.58847 Alpha occ. eigenvalues -- -0.58408 -0.57535 -0.56165 -0.55354 -0.53048 Alpha occ. eigenvalues -- -0.52274 -0.51286 -0.50869 -0.50418 Alpha virt. eigenvalues -- -0.20817 -0.17128 -0.13129 -0.11828 -0.10477 Alpha virt. eigenvalues -- -0.09419 -0.08644 -0.08016 -0.07558 -0.07090 Alpha virt. eigenvalues -- -0.06001 -0.04801 -0.04018 -0.03846 -0.03359 Alpha virt. eigenvalues -- -0.03200 -0.02710 -0.02178 -0.01114 -0.00734 Alpha virt. eigenvalues -- -0.00017 0.00606 0.01389 0.01674 0.02689 Alpha virt. eigenvalues -- 0.03518 0.05009 0.05537 0.05623 0.06219 Alpha virt. eigenvalues -- 0.06898 0.08344 0.08459 0.08927 0.09049 Alpha virt. eigenvalues -- 0.09610 0.10848 0.11142 0.11356 0.11627 Alpha virt. eigenvalues -- 0.12364 0.12739 0.13651 0.14218 0.15470 Alpha virt. eigenvalues -- 0.16711 0.17153 0.17522 0.18791 0.24841 Alpha virt. eigenvalues -- 0.25654 0.26175 0.28238 0.29362 0.31057 Alpha virt. eigenvalues -- 0.32418 0.33641 0.34722 0.35381 0.36507 Alpha virt. eigenvalues -- 0.37642 0.37820 0.38787 0.40472 0.41003 Alpha virt. eigenvalues -- 0.42226 0.43516 0.44147 0.45011 0.46463 Alpha virt. eigenvalues -- 0.46671 0.47438 0.49135 0.49460 0.51275 Alpha virt. eigenvalues -- 0.51930 0.52839 0.54896 0.55348 0.55912 Alpha virt. eigenvalues -- 0.56721 0.58831 0.59983 0.60272 0.64886 Alpha virt. eigenvalues -- 0.65536 0.67278 0.68473 0.73063 0.74815 Alpha virt. eigenvalues -- 0.75482 0.76839 0.79441 0.82447 0.82756 Alpha virt. eigenvalues -- 0.84935 0.85069 0.86331 0.88111 0.91157 Alpha virt. eigenvalues -- 0.91363 0.94338 0.95478 0.99708 1.00705 Alpha virt. eigenvalues -- 1.02704 1.03082 1.03761 1.05096 1.09601 Alpha virt. eigenvalues -- 1.11734 1.13549 1.16291 1.16530 1.20866 Alpha virt. eigenvalues -- 1.21871 1.24660 1.25719 1.27594 1.30830 Alpha virt. eigenvalues -- 1.31357 1.31798 1.32748 1.33362 1.37762 Alpha virt. eigenvalues -- 1.38231 1.41819 1.47852 1.52312 1.55503 Alpha virt. eigenvalues -- 1.56776 1.57328 1.59267 1.60161 1.65091 Alpha virt. eigenvalues -- 1.71082 1.72134 1.72281 1.73235 1.76373 Alpha virt. eigenvalues -- 1.77743 1.83821 1.86373 1.89147 1.91770 Alpha virt. eigenvalues -- 1.95075 1.99386 2.01001 2.02438 2.03567 Alpha virt. eigenvalues -- 2.05408 2.07935 2.08271 2.11311 2.12614 Alpha virt. eigenvalues -- 2.15101 2.15890 2.18008 2.19195 2.20315 Alpha virt. eigenvalues -- 2.22594 2.23110 2.25074 2.26014 2.28634 Alpha virt. eigenvalues -- 2.30201 2.30961 2.33742 2.35485 2.37912 Alpha virt. eigenvalues -- 2.39681 2.42874 2.49066 2.50483 2.54344 Alpha virt. eigenvalues -- 2.55423 2.57271 2.59167 2.61517 2.66559 Alpha virt. eigenvalues -- 2.68477 2.69017 2.69902 2.73068 2.75207 Alpha virt. eigenvalues -- 2.76637 2.82740 2.83382 2.89182 2.97357 Alpha virt. eigenvalues -- 3.03005 3.05439 3.08554 3.08656 3.10399 Alpha virt. eigenvalues -- 3.13500 3.14904 3.15265 3.19268 3.21016 Alpha virt. eigenvalues -- 3.24891 3.26486 3.28823 3.30209 3.33518 Alpha virt. eigenvalues -- 3.34351 3.37554 3.40837 3.42675 3.43983 Alpha virt. eigenvalues -- 3.44833 3.47413 3.49804 3.51250 3.51793 Alpha virt. eigenvalues -- 3.56320 3.58960 3.62392 3.69927 3.73949 Alpha virt. eigenvalues -- 3.79765 3.81975 3.90027 4.04433 4.05249 Alpha virt. eigenvalues -- 4.07635 4.08870 4.09045 4.11264 4.12272 Alpha virt. eigenvalues -- 4.15545 4.26550 4.33013 4.42690 4.45412 Alpha virt. eigenvalues -- 4.93909 5.31688 5.61096 6.70424 6.79335 Alpha virt. eigenvalues -- 6.80122 6.94398 6.96921 23.52798 23.74706 Alpha virt. eigenvalues -- 23.77622 23.85953 23.87092 23.94585 49.72234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.41724 -10.45333 -10.35242 -10.34811 -10.34109 1 1 C 1S 0.00000 -0.00002 0.00229 -0.00008 -0.00001 2 2S -0.00000 0.00001 0.00181 -0.00002 -0.00001 3 2PX 0.00000 -0.00014 -0.00031 -0.00008 -0.00001 4 2PY -0.00002 0.00012 -0.00017 -0.00003 -0.00001 5 2PZ -0.00002 0.00004 -0.00004 0.00002 0.00006 6 3S 0.00017 -0.00024 0.00065 -0.00040 0.00015 7 3PX -0.00003 0.00087 0.00037 0.00059 0.00000 8 3PY 0.00012 -0.00071 -0.00001 0.00024 0.00003 9 3PZ 0.00008 -0.00021 0.00001 -0.00004 -0.00025 10 4S -0.00122 0.00048 0.00695 0.00075 -0.00129 11 4PX 0.00130 0.00090 -0.00082 -0.00009 0.00088 12 4PY -0.00040 -0.00070 -0.00075 -0.00002 0.00002 13 4PZ -0.00064 -0.00045 -0.00065 -0.00044 -0.00002 14 5S 0.00810 0.00747 -0.00403 0.01207 -0.00393 15 5PX -0.00200 -0.00211 0.00135 -0.00265 0.00121 16 5PY -0.00043 0.00024 0.00002 -0.00080 0.00016 17 5PZ -0.00010 0.00020 -0.00019 -0.00002 0.00049 18 6D 0 -0.00002 0.00009 -0.00002 0.00004 -0.00003 19 6D+1 -0.00001 0.00001 0.00001 -0.00003 0.00003 20 6D-1 -0.00003 -0.00005 -0.00000 0.00000 -0.00003 21 6D+2 0.00003 -0.00004 -0.00003 -0.00007 -0.00001 22 6D-2 -0.00004 0.00002 0.00004 -0.00007 0.00000 23 7D 0 0.00017 -0.00095 0.00017 0.00012 0.00011 24 7D+1 0.00001 -0.00026 -0.00035 0.00020 0.00025 25 7D-1 0.00013 0.00081 0.00017 -0.00007 0.00030 26 7D+2 -0.00025 -0.00012 -0.00014 -0.00014 0.00022 27 7D-2 0.00014 -0.00099 -0.00136 -0.00003 -0.00023 28 2 C 1S 0.00001 0.00067 0.56297 0.00104 0.00020 29 2S -0.00002 0.00057 0.46307 0.00094 0.00019 30 2PX -0.00002 -0.00043 -0.00009 -0.00019 -0.00002 31 2PY 0.00002 0.00027 0.00041 -0.00001 0.00008 32 2PZ -0.00004 0.00013 0.00012 0.00002 0.00019 33 3S 0.00027 0.00040 0.02132 -0.00045 -0.00024 34 3PX -0.00005 0.00108 -0.00092 0.00126 0.00023 35 3PY 0.00003 -0.00083 -0.00161 -0.00019 -0.00049 36 3PZ 0.00018 -0.00034 -0.00026 -0.00020 -0.00105 37 4S 0.00119 0.00086 -0.01651 -0.00498 -0.00033 38 4PX 0.00027 0.00142 0.00170 0.00243 0.00060 39 4PY -0.00092 -0.00052 -0.00623 -0.00114 -0.00085 40 4PZ 0.00222 0.00046 -0.00003 0.00035 -0.00034 41 5S -0.02431 -0.03788 -0.03758 -0.00778 0.00821 42 5PX 0.00154 0.00544 0.00887 -0.00407 -0.00025 43 5PY -0.00371 -0.00564 -0.00364 -0.00311 0.00079 44 5PZ -0.00165 -0.00169 -0.00135 -0.00071 -0.00090 45 6D 0 -0.00000 0.00000 0.00002 0.00014 -0.00001 46 6D+1 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 47 6D-1 0.00000 0.00002 0.00003 -0.00008 -0.00008 48 6D+2 0.00000 0.00002 -0.00005 -0.00010 -0.00004 49 6D-2 -0.00006 -0.00001 -0.00009 -0.00003 0.00008 50 7D 0 -0.00006 0.00108 0.00214 -0.00033 0.00058 51 7D+1 -0.00035 0.00092 0.00019 0.00028 0.00098 52 7D-1 0.00006 -0.00065 -0.00084 0.00072 0.00077 53 7D+2 0.00006 -0.00126 -0.00129 -0.00021 0.00063 54 7D-2 0.00049 0.00146 0.00030 0.00099 0.00010 55 3 C 1S -0.00000 0.56308 -0.00070 -0.00069 -0.00070 56 2S 0.00001 0.46344 -0.00058 -0.00056 -0.00058 57 2PX -0.00001 0.00005 0.00041 -0.00043 -0.00001 58 2PY -0.00012 0.00086 -0.00026 -0.00024 0.00026 59 2PZ 0.00011 -0.00073 -0.00009 -0.00012 0.00041 60 3S -0.00094 0.01942 0.00026 0.00026 0.00056 61 3PX 0.00007 -0.00006 -0.00047 0.00054 0.00004 62 3PY 0.00027 -0.00119 0.00023 0.00018 -0.00034 63 3PZ -0.00025 0.00083 0.00017 0.00022 -0.00028 64 4S 0.00418 -0.01271 0.00921 0.00904 0.00489 65 4PX -0.00012 0.00082 -0.00023 0.00049 0.00039 66 4PY 0.00638 -0.00296 -0.00164 -0.00186 0.00222 67 4PZ -0.00211 0.00140 -0.00220 -0.00250 0.00013 68 5S 0.02197 0.06200 0.04302 0.03678 0.04685 69 5PX 0.00482 0.00101 0.01346 -0.01296 0.00310 70 5PY -0.00564 -0.00911 -0.00197 -0.00100 0.01591 71 5PZ 0.00141 -0.00377 -0.00050 -0.00031 0.01840 72 6D 0 -0.00003 -0.00009 -0.00003 -0.00001 0.00010 73 6D+1 0.00002 0.00002 -0.00012 0.00014 -0.00001 74 6D-1 -0.00002 0.00024 0.00006 0.00006 0.00030 75 6D+2 0.00000 0.00019 0.00009 0.00011 -0.00007 76 6D-2 -0.00001 -0.00000 -0.00023 0.00023 0.00000 77 7D 0 0.00061 -0.00025 0.00035 0.00021 -0.00151 78 7D+1 -0.00015 -0.00004 0.00112 -0.00134 0.00010 79 7D-1 -0.00085 0.00110 -0.00013 -0.00020 -0.00271 80 7D+2 -0.00084 0.00021 -0.00055 -0.00066 0.00086 81 7D-2 0.00001 -0.00012 0.00249 -0.00263 -0.00010 82 4 C 1S 0.00000 0.00065 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-0.000000 21 H 0.372501 0.005796 -0.014006 0.008891 0.001049 -0.000000 22 H 0.422229 -0.063292 0.022844 -0.002345 0.000513 -0.000000 7 8 9 10 11 12 1 C 0.000339 -0.000202 0.000849 0.004164 -0.032595 0.001528 2 C -0.002625 0.004779 -0.049632 -0.013323 -0.226452 0.018497 3 C -0.002597 -0.008951 0.089430 -0.029642 0.318206 -0.035895 4 C -0.048434 -0.034438 0.301817 0.428458 -0.363466 -0.031698 5 C 0.414007 0.425719 -0.040882 -0.020931 -0.009155 0.009478 6 H -0.021135 -0.021469 -0.005623 -0.003514 -0.000558 0.000139 7 H 0.533737 -0.028679 0.006429 -0.006101 0.012764 -0.001220 8 H -0.028679 0.527668 -0.004300 0.005284 -0.016559 -0.000115 9 H 0.006429 -0.004300 0.555595 -0.025457 0.036388 -0.000207 10 H -0.006101 0.005284 -0.025457 0.505885 -0.023987 0.000203 11 C 0.012764 -0.016559 0.036388 -0.023987 5.685163 0.419190 12 H -0.001220 -0.000115 -0.000207 0.000203 0.419190 0.486192 13 H -0.000272 0.000025 -0.000199 -0.000897 0.410442 -0.017374 14 H 0.000330 -0.000117 -0.000103 -0.000118 0.347761 -0.021891 15 O -0.002126 0.008020 -0.009892 0.006806 -0.027538 -0.001328 16 H 0.000058 0.000096 0.001175 -0.000217 -0.025279 -0.000744 17 H 0.000158 -0.001655 0.000617 -0.000289 0.010299 0.000414 18 H 0.000043 0.000049 0.005690 -0.000223 0.023283 -0.000102 19 H 0.000003 -0.000024 0.000328 0.001087 -0.019901 -0.000123 20 H 0.000000 0.000001 -0.000030 -0.000012 0.003813 0.000007 21 H -0.000001 -0.000017 0.000038 -0.000023 -0.021749 -0.000172 22 H 0.000001 0.000003 0.000046 -0.000001 -0.001325 0.000283 13 14 15 16 17 18 1 C -0.007381 0.013883 -0.012733 0.003299 -0.002091 -0.045934 2 C -0.009804 -0.034921 -0.059400 0.025372 -0.004318 0.329123 3 C -0.012772 0.019426 0.097086 0.000313 0.040360 0.071269 4 C -0.005876 0.031540 -0.069370 0.027662 -0.015327 -0.036839 5 C -0.002710 -0.000049 0.020818 -0.004455 -0.005005 0.004074 6 H -0.000028 -0.000000 -0.001129 -0.000007 0.000141 -0.000032 7 H -0.000272 0.000330 -0.002126 0.000058 0.000158 0.000043 8 H 0.000025 -0.000117 0.008020 0.000096 -0.001655 0.000049 9 H -0.000199 -0.000103 -0.009892 0.001175 0.000617 0.005690 10 H -0.000897 -0.000118 0.006806 -0.000217 -0.000289 -0.000223 11 C 0.410442 0.347761 -0.027538 -0.025279 0.010299 0.023283 12 H -0.017374 -0.021891 -0.001328 -0.000744 0.000414 -0.000102 13 H 0.470141 -0.017625 0.004721 -0.000167 -0.000199 -0.000174 14 H -0.017625 0.515395 -0.005646 0.000683 0.000844 -0.000097 15 O 0.004721 -0.005646 7.660580 0.328417 0.326932 -0.012005 16 H -0.000167 0.000683 0.328417 0.337466 -0.024789 -0.000667 17 H -0.000199 0.000844 0.326932 -0.024789 0.341146 0.000347 18 H -0.000174 -0.000097 -0.012005 -0.000667 0.000347 0.549829 19 H -0.000913 -0.000181 0.006415 0.000035 -0.000455 -0.027926 20 H 0.000000 0.000084 -0.000405 -0.000154 0.000138 -0.004133 21 H 0.000005 -0.001279 0.011153 0.003646 -0.003381 -0.006597 22 H 0.000041 0.000465 -0.002852 -0.000719 0.000288 0.006192 19 20 21 22 1 C -0.025418 0.412145 0.372501 0.422229 2 C 0.396676 -0.035192 0.005796 -0.063292 3 C -0.001079 0.009039 -0.014006 0.022844 4 C -0.007507 -0.000235 0.008891 -0.002345 5 C 0.003771 0.000042 0.001049 0.000513 6 H -0.000010 -0.000000 -0.000000 -0.000000 7 H 0.000003 0.000000 -0.000001 0.000001 8 H -0.000024 0.000001 -0.000017 0.000003 9 H 0.000328 -0.000030 0.000038 0.000046 10 H 0.001087 -0.000012 -0.000023 -0.000001 11 C -0.019901 0.003813 -0.021749 -0.001325 12 H -0.000123 0.000007 -0.000172 0.000283 13 H -0.000913 0.000000 0.000005 0.000041 14 H -0.000181 0.000084 -0.001279 0.000465 15 O 0.006415 -0.000405 0.011153 -0.002852 16 H 0.000035 -0.000154 0.003646 -0.000719 17 H -0.000455 0.000138 -0.003381 0.000288 18 H -0.027926 -0.004133 -0.006597 0.006192 19 H 0.504548 -0.003605 0.005840 -0.006035 20 H -0.003605 0.487418 -0.021324 -0.019788 21 H 0.005840 -0.021324 0.589199 -0.032299 22 H -0.006035 -0.019788 -0.032299 0.522286 Mulliken charges: 1 1 C -0.466091 2 C -0.068720 3 C 0.124428 4 C -0.001451 5 C -0.515405 6 H 0.161469 7 H 0.145323 8 H 0.144884 9 H 0.137924 10 H 0.172851 11 C -0.498744 12 H 0.174935 13 H 0.191014 14 H 0.151616 15 O -0.266522 16 H 0.328976 17 H 0.335827 18 H 0.144830 19 H 0.174472 20 H 0.172192 21 H 0.102730 22 H 0.153463 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037706 2 C 0.250582 3 C 0.124428 4 C 0.309324 5 C -0.063730 11 C 0.018821 15 O 0.398281 Electronic spatial extent (au): = 958.0603 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2178 Y= 1.0413 Z= -1.8100 Tot= 2.4173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5593 YY= -37.9038 ZZ= -34.6450 XY= 2.3225 XZ= -0.9753 YZ= -2.7435 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1434 YY= -2.2011 ZZ= 1.0577 XY= 2.3225 XZ= -0.9753 YZ= -2.7435 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4444 YYY= 9.6441 ZZZ= -14.1818 XYY= 5.5240 XXY= -2.4014 XXZ= -2.3757 XZZ= 0.5645 YZZ= 8.1003 YYZ= -4.9295 XYZ= -2.6924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.3849 YYYY= -204.0464 ZZZZ= -179.0087 XXXY= -1.0354 XXXZ= 0.5234 YYYX= 9.6850 YYYZ= -15.6992 ZZZX= -0.6701 ZZZY= -17.2817 XXYY= -158.7033 XXZZ= -168.2057 YYZZ= -63.2002 XXYZ= -0.0270 YYXZ= -5.0084 ZZXY= 2.8982 N-N= 3.493669481976D+02 E-N=-1.414557053447D+03 KE= 3.112793109700D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.417240 29.127243 2 O -10.453327 15.964536 3 O -10.352415 15.955177 4 O -10.348106 15.955264 5 O -10.341090 15.952887 6 O -10.324004 15.955168 7 O -10.308441 15.954999 8 O -1.302773 2.643870 9 O -1.019818 1.435932 10 O -0.932409 1.355731 11 O -0.901675 1.395069 12 O -0.844410 1.368777 13 O -0.807406 1.854554 14 O -0.779868 1.421550 15 O -0.757777 1.566810 16 O -0.680816 1.453029 17 O -0.661330 1.272036 18 O -0.636942 1.211551 19 O -0.604001 1.194525 20 O -0.588472 1.416147 21 O -0.584077 1.592601 22 O -0.575347 1.160064 23 O -0.561648 1.175274 24 O -0.553541 1.134721 25 O -0.530478 1.242187 26 O -0.522740 1.154557 27 O -0.512862 1.300940 28 O -0.508691 1.202060 29 O -0.504180 1.222399 30 V -0.208169 1.540109 31 V -0.171279 1.208688 32 V -0.131295 0.709644 33 V -0.118281 0.497998 34 V -0.104774 0.435323 35 V -0.094186 0.516010 36 V -0.086441 0.481549 37 V -0.080160 0.423533 38 V -0.075585 0.419291 39 V -0.070898 0.357584 40 V -0.060014 0.356546 41 V -0.048014 0.437212 42 V -0.040182 0.499744 43 V -0.038456 0.544962 44 V -0.033592 0.399710 45 V -0.031996 0.383377 46 V -0.027101 0.516311 47 V -0.021780 0.416580 48 V -0.011144 0.593555 49 V -0.007337 0.604539 50 V -0.000173 0.714555 51 V 0.006058 0.591447 52 V 0.013891 0.581924 53 V 0.016736 0.510975 54 V 0.026885 1.024843 55 V 0.035178 0.702101 56 V 0.050086 0.761255 57 V 0.055366 0.812342 58 V 0.056229 0.770298 59 V 0.062191 0.957005 60 V 0.068980 0.878702 61 V 0.083439 0.738285 62 V 0.084595 0.746640 63 V 0.089270 0.919883 64 V 0.090490 0.821917 65 V 0.096096 0.704211 66 V 0.108478 0.767062 67 V 0.111418 0.815675 68 V 0.113562 0.783321 69 V 0.116271 0.870845 70 V 0.123642 0.877263 71 V 0.127388 1.032542 72 V 0.136509 0.898543 73 V 0.142177 0.906288 74 V 0.154700 0.945194 75 V 0.167112 1.077412 76 V 0.171528 0.947332 77 V 0.175221 1.016781 78 V 0.187913 0.834284 79 V 0.248411 0.919216 80 V 0.256537 0.973095 81 V 0.261747 0.948335 82 V 0.282375 0.998334 83 V 0.293619 1.001870 84 V 0.310567 0.951321 85 V 0.324182 1.116603 86 V 0.336409 1.189573 87 V 0.347221 1.115214 88 V 0.353811 1.253574 89 V 0.365071 1.324982 90 V 0.376422 1.456421 91 V 0.378199 1.416338 92 V 0.387869 1.400109 93 V 0.404721 1.632424 94 V 0.410027 1.551257 95 V 0.422264 1.449149 96 V 0.435156 1.399286 97 V 0.441467 1.706205 98 V 0.450107 1.654736 99 V 0.464632 1.594785 100 V 0.466705 1.480062 101 V 0.474377 1.696674 102 V 0.491347 1.515457 103 V 0.494597 1.575305 104 V 0.512747 1.629389 105 V 0.519303 1.651463 106 V 0.528386 1.601928 107 V 0.548963 1.742021 108 V 0.553483 1.686365 109 V 0.559121 1.889224 110 V 0.567208 1.762056 111 V 0.588309 1.778772 112 V 0.599831 1.879469 113 V 0.602720 1.756344 114 V 0.648862 2.005684 115 V 0.655363 1.441818 116 V 0.672783 1.846957 117 V 0.684733 1.779862 118 V 0.730626 1.685765 119 V 0.748145 1.661802 120 V 0.754823 1.634725 121 V 0.768392 1.900071 122 V 0.794409 2.063883 123 V 0.824467 2.004956 124 V 0.827560 1.853796 125 V 0.849353 1.832419 126 V 0.850690 1.720342 127 V 0.863308 1.758913 128 V 0.881112 1.803591 129 V 0.911566 2.156013 130 V 0.913627 2.002108 131 V 0.943378 1.894320 132 V 0.954777 1.897587 133 V 0.997077 1.908295 134 V 1.007049 2.206497 135 V 1.027035 1.969317 136 V 1.030818 1.847266 137 V 1.037609 1.959284 138 V 1.050959 2.026320 139 V 1.096013 1.917821 140 V 1.117343 2.263078 141 V 1.135487 2.270429 142 V 1.162914 2.230091 143 V 1.165300 2.409752 144 V 1.208659 2.360210 145 V 1.218707 2.524058 146 V 1.246603 2.415770 147 V 1.257188 2.519133 148 V 1.275943 2.552256 149 V 1.308305 2.507334 150 V 1.313573 2.581712 151 V 1.317978 2.560427 152 V 1.327477 2.359848 153 V 1.333624 2.523617 154 V 1.377624 2.345941 155 V 1.382311 2.507795 156 V 1.418191 2.794648 157 V 1.478518 2.559930 158 V 1.523125 2.630734 159 V 1.555025 2.560492 160 V 1.567757 2.740379 161 V 1.573276 2.625098 162 V 1.592673 2.613063 163 V 1.601608 2.704844 164 V 1.650906 2.564568 165 V 1.710816 2.734392 166 V 1.721341 2.679971 167 V 1.722814 2.704359 168 V 1.732351 2.683732 169 V 1.763730 2.755412 170 V 1.777430 3.085492 171 V 1.838211 2.896341 172 V 1.863729 2.839116 173 V 1.891471 3.004267 174 V 1.917702 3.211576 175 V 1.950754 3.107804 176 V 1.993865 3.625467 177 V 2.010008 3.494340 178 V 2.024377 3.655748 179 V 2.035670 3.708504 180 V 2.054079 3.755844 181 V 2.079349 3.931806 182 V 2.082711 3.897994 183 V 2.113112 3.731562 184 V 2.126137 3.747257 185 V 2.151008 3.718535 186 V 2.158897 3.905410 187 V 2.180080 3.718319 188 V 2.191950 3.768718 189 V 2.203147 4.056825 190 V 2.225936 3.664613 191 V 2.231102 3.896742 192 V 2.250736 3.787977 193 V 2.260136 3.503974 194 V 2.286342 3.493224 195 V 2.302013 3.581748 196 V 2.309605 3.502549 197 V 2.337417 3.492328 198 V 2.354848 3.416221 199 V 2.379121 3.709044 200 V 2.396807 3.608616 201 V 2.428744 4.187648 202 V 2.490664 4.121773 203 V 2.504829 4.199914 204 V 2.543437 4.087116 205 V 2.554233 4.055650 206 V 2.572711 4.116393 207 V 2.591669 4.221302 208 V 2.615171 4.554497 209 V 2.665593 4.327074 210 V 2.684768 4.616233 211 V 2.690173 4.693496 212 V 2.699024 4.815273 213 V 2.730678 4.718924 214 V 2.752071 4.629718 215 V 2.766375 4.924313 216 V 2.827398 5.420993 217 V 2.833823 5.149826 218 V 2.891820 5.722739 219 V 2.973571 5.837955 220 V 3.030047 6.033319 221 V 3.054395 5.414422 222 V 3.085537 6.045047 223 V 3.086555 6.027522 224 V 3.103993 6.016509 225 V 3.134995 5.675659 226 V 3.149043 5.969653 227 V 3.152653 5.480856 228 V 3.192679 5.464397 229 V 3.210165 5.798648 230 V 3.248912 5.836734 231 V 3.264863 5.315060 232 V 3.288227 5.419626 233 V 3.302089 5.672935 234 V 3.335182 5.678800 235 V 3.343514 5.557055 236 V 3.375538 6.184611 237 V 3.408367 5.643017 238 V 3.426748 5.726560 239 V 3.439827 5.524581 240 V 3.448333 5.790082 241 V 3.474131 5.755266 242 V 3.498037 5.531580 243 V 3.512502 5.708061 244 V 3.517926 5.601968 245 V 3.563204 6.106801 246 V 3.589598 5.648484 247 V 3.623925 5.617845 248 V 3.699266 6.037668 249 V 3.739487 5.879218 250 V 3.797648 5.834148 251 V 3.819748 5.852195 252 V 3.900269 6.233941 253 V 4.044326 6.207555 254 V 4.052487 6.154166 255 V 4.076345 6.281222 256 V 4.088699 6.308486 257 V 4.090451 6.259092 258 V 4.112644 6.329256 259 V 4.122717 6.466191 260 V 4.155447 6.576319 261 V 4.265497 6.875028 262 V 4.330126 7.278654 263 V 4.426898 7.463699 264 V 4.454124 7.618587 265 V 4.939092 11.776971 266 V 5.316883 12.008300 267 V 5.610961 12.260032 268 V 6.704243 10.393280 269 V 6.793355 10.461537 270 V 6.801225 10.475097 271 V 6.943984 10.704411 272 V 6.969206 10.683029 273 V 23.527977 60.255705 274 V 23.747063 60.319525 275 V 23.776222 60.320810 276 V 23.859528 60.389719 277 V 23.870917 60.396812 278 V 23.945852 60.444963 279 V 49.722336 123.675862 Total kinetic energy from orbitals= 3.112793109700D+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: C6H15O(+1) protonated 3-methyl-3-pentanol Storage needed: 235276 in NPA, 312712 in NBO (********** available) GSVD: LWork= 27921 too small for GESVD, short by 70515 words or 70515 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99935 -10.18341 2 C 1 S Val( 2S) 1.08628 -0.41094 3 C 1 S Ryd( 4S) 0.00078 0.67176 4 C 1 S Ryd( 3S) 0.00019 0.63046 5 C 1 S Ryd( 5S) 0.00000 23.09442 6 C 1 px Val( 2p) 1.09623 -0.24829 7 C 1 px Ryd( 4p) 0.00296 0.42466 8 C 1 px Ryd( 3p) 0.00037 0.14572 9 C 1 px Ryd( 5p) 0.00009 3.02351 10 C 1 py Val( 2p) 1.17875 -0.25247 11 C 1 py Ryd( 4p) 0.00229 0.41311 12 C 1 py Ryd( 3p) 0.00014 0.15133 13 C 1 py Ryd( 5p) 0.00006 3.07171 14 C 1 pz Val( 2p) 1.21032 -0.25167 15 C 1 pz Ryd( 4p) 0.00091 0.40397 16 C 1 pz Ryd( 3p) 0.00011 0.15506 17 C 1 pz Ryd( 5p) 0.00001 3.02842 18 C 1 dxy Ryd( 3d) 0.00110 1.65693 19 C 1 dxy Ryd( 4d) 0.00010 3.00384 20 C 1 dxz Ryd( 3d) 0.00024 1.40421 21 C 1 dxz Ryd( 4d) 0.00017 2.64246 22 C 1 dyz Ryd( 3d) 0.00158 1.57853 23 C 1 dyz Ryd( 4d) 0.00005 2.90363 24 C 1 dx2y2 Ryd( 3d) 0.00052 1.50887 25 C 1 dx2y2 Ryd( 4d) 0.00007 2.78846 26 C 1 dz2 Ryd( 3d) 0.00142 1.58977 27 C 1 dz2 Ryd( 4d) 0.00004 2.92756 28 C 2 S Cor( 1S) 1.99904 -10.20359 29 C 2 S Val( 2S) 1.02253 -0.41305 30 C 2 S Ryd( 4S) 0.00172 0.86530 31 C 2 S Ryd( 3S) 0.00032 0.78392 32 C 2 S Ryd( 5S) 0.00000 22.89240 33 C 2 px Val( 2p) 1.05324 -0.27216 34 C 2 px Ryd( 4p) 0.00309 0.53013 35 C 2 px Ryd( 3p) 0.00062 0.44789 36 C 2 px Ryd( 5p) 0.00015 2.99122 37 C 2 py Val( 2p) 1.14221 -0.27999 38 C 2 py Ryd( 4p) 0.00209 0.39300 39 C 2 py Ryd( 3p) 0.00034 0.29825 40 C 2 py Ryd( 5p) 0.00010 3.00067 41 C 2 pz Val( 2p) 1.21864 -0.27587 42 C 2 pz Ryd( 4p) 0.00405 0.52329 43 C 2 pz Ryd( 3p) 0.00026 0.24074 44 C 2 pz Ryd( 5p) 0.00004 3.11648 45 C 2 dxy Ryd( 3d) 0.00173 1.45253 46 C 2 dxy Ryd( 4d) 0.00013 3.31911 47 C 2 dxz Ryd( 3d) 0.00061 1.18318 48 C 2 dxz Ryd( 4d) 0.00020 2.99560 49 C 2 dyz Ryd( 3d) 0.00175 1.32078 50 C 2 dyz Ryd( 4d) 0.00013 3.28802 51 C 2 dx2y2 Ryd( 3d) 0.00048 1.30444 52 C 2 dx2y2 Ryd( 4d) 0.00042 3.25085 53 C 2 dz2 Ryd( 3d) 0.00185 1.31815 54 C 2 dz2 Ryd( 4d) 0.00006 3.17309 55 C 3 S Cor( 1S) 1.99904 -10.32090 56 C 3 S Val( 2S) 0.97648 -0.44620 57 C 3 S Ryd( 4S) 0.00082 0.98871 58 C 3 S Ryd( 3S) 0.00030 0.84163 59 C 3 S Ryd( 5S) 0.00001 22.94594 60 C 3 px Val( 2p) 1.04657 -0.28907 61 C 3 px Ryd( 4p) 0.00468 0.57439 62 C 3 px Ryd( 3p) 0.00053 0.52754 63 C 3 px Ryd( 5p) 0.00006 2.89574 64 C 3 py Val( 2p) 0.76920 -0.29248 65 C 3 py Ryd( 4p) 0.00561 0.53199 66 C 3 py Ryd( 3p) 0.00079 0.42461 67 C 3 py Ryd( 5p) 0.00006 2.89572 68 C 3 pz Val( 2p) 0.79809 -0.29634 69 C 3 pz Ryd( 4p) 0.00355 0.49001 70 C 3 pz Ryd( 3p) 0.00097 0.42913 71 C 3 pz Ryd( 5p) 0.00007 2.87389 72 C 3 dxy Ryd( 3d) 0.00089 2.31203 73 C 3 dxy Ryd( 4d) 0.00013 2.52675 74 C 3 dxz Ryd( 4d) 0.00036 2.22674 75 C 3 dxz Ryd( 3d) 0.00052 2.17433 76 C 3 dyz Ryd( 3d) 0.00099 2.30729 77 C 3 dyz Ryd( 4d) 0.00044 2.46954 78 C 3 dx2y2 Ryd( 3d) 0.00058 2.22065 79 C 3 dx2y2 Ryd( 4d) 0.00048 2.41931 80 C 3 dz2 Ryd( 3d) 0.00062 2.31498 81 C 3 dz2 Ryd( 4d) 0.00014 2.32474 82 C 4 S Cor( 1S) 1.99905 -10.19926 83 C 4 S Val( 2S) 1.02152 -0.40798 84 C 4 S Ryd( 4S) 0.00164 0.87862 85 C 4 S Ryd( 3S) 0.00033 0.80891 86 C 4 S Ryd( 5S) 0.00000 22.89249 87 C 4 px Val( 2p) 1.05653 -0.26786 88 C 4 px Ryd( 4p) 0.00322 0.53142 89 C 4 px Ryd( 3p) 0.00063 0.39791 90 C 4 px Ryd( 5p) 0.00016 3.06584 91 C 4 py Val( 2p) 1.14746 -0.27430 92 C 4 py Ryd( 4p) 0.00271 0.40623 93 C 4 py Ryd( 3p) 0.00032 0.26078 94 C 4 py Ryd( 5p) 0.00011 3.07353 95 C 4 pz Val( 2p) 1.20700 -0.27121 96 C 4 pz Ryd( 4p) 0.00423 0.50008 97 C 4 pz Ryd( 3p) 0.00028 0.19762 98 C 4 pz Ryd( 5p) 0.00005 3.16164 99 C 4 dxy Ryd( 3d) 0.00166 1.43431 100 C 4 dxy Ryd( 4d) 0.00012 3.31724 101 C 4 dxz Ryd( 3d) 0.00080 1.19128 102 C 4 dxz Ryd( 4d) 0.00020 3.01881 103 C 4 dyz Ryd( 3d) 0.00160 1.29676 104 C 4 dyz Ryd( 4d) 0.00015 3.26066 105 C 4 dx2y2 Ryd( 3d) 0.00076 1.31857 106 C 4 dx2y2 Ryd( 4d) 0.00040 3.28541 107 C 4 dz2 Ryd( 3d) 0.00175 1.32361 108 C 4 dz2 Ryd( 4d) 0.00008 3.21692 109 C 5 S Cor( 1S) 1.99936 -10.16753 110 C 5 S Val( 2S) 1.08640 -0.39546 111 C 5 S Ryd( 4S) 0.00076 0.70432 112 C 5 S Ryd( 3S) 0.00019 0.60363 113 C 5 S Ryd( 5S) 0.00000 23.12575 114 C 5 px Val( 2p) 1.08492 -0.23255 115 C 5 px Ryd( 4p) 0.00250 0.45606 116 C 5 px Ryd( 3p) 0.00034 0.15072 117 C 5 px Ryd( 5p) 0.00009 3.02534 118 C 5 py Val( 2p) 1.18286 -0.23622 119 C 5 py Ryd( 4p) 0.00204 0.44048 120 C 5 py Ryd( 3p) 0.00013 0.15713 121 C 5 py Ryd( 5p) 0.00005 3.07819 122 C 5 pz Val( 2p) 1.21770 -0.23873 123 C 5 pz Ryd( 4p) 0.00122 0.42665 124 C 5 pz Ryd( 3p) 0.00010 0.15342 125 C 5 pz Ryd( 5p) 0.00002 3.03791 126 C 5 dxy Ryd( 3d) 0.00106 1.68685 127 C 5 dxy Ryd( 4d) 0.00009 2.95172 128 C 5 dxz Ryd( 3d) 0.00028 1.48569 129 C 5 dxz Ryd( 4d) 0.00014 2.65740 130 C 5 dyz Ryd( 3d) 0.00126 1.58416 131 C 5 dyz Ryd( 4d) 0.00004 2.81271 132 C 5 dx2y2 Ryd( 3d) 0.00063 1.59037 133 C 5 dx2y2 Ryd( 4d) 0.00009 2.80636 134 C 5 dz2 Ryd( 3d) 0.00156 1.66184 135 C 5 dz2 Ryd( 4d) 0.00003 2.93652 136 H 6 S Val( 1S) 0.76528 -0.08691 137 H 6 S Ryd( 2S) 0.00040 0.68681 138 H 6 S Ryd( 3S) 0.00008 1.84874 139 H 6 px Ryd( 2p) 0.00021 2.39092 140 H 6 py Ryd( 2p) 0.00013 2.16250 141 H 6 pz Ryd( 2p) 0.00011 1.93652 142 H 7 S Val( 1S) 0.78521 -0.09874 143 H 7 S Ryd( 2S) 0.00052 0.66458 144 H 7 S Ryd( 3S) 0.00008 1.90060 145 H 7 px Ryd( 2p) 0.00014 1.97214 146 H 7 py Ryd( 2p) 0.00011 1.88774 147 H 7 pz Ryd( 2p) 0.00024 2.60825 148 H 8 S Val( 1S) 0.79025 -0.10372 149 H 8 S Ryd( 2S) 0.00062 0.72811 150 H 8 S Ryd( 3S) 0.00009 1.82829 151 H 8 px Ryd( 2p) 0.00014 1.94395 152 H 8 py Ryd( 2p) 0.00022 2.45843 153 H 8 pz Ryd( 2p) 0.00014 2.05916 154 H 9 S Val( 1S) 0.78088 -0.13244 155 H 9 S Ryd( 2S) 0.00125 0.74263 156 H 9 S Ryd( 3S) 0.00012 1.87603 157 H 9 px Ryd( 2p) 0.00011 2.09768 158 H 9 py Ryd( 2p) 0.00015 2.08483 159 H 9 pz Ryd( 2p) 0.00022 2.61651 160 H 10 S Val( 1S) 0.74332 -0.12125 161 H 10 S Ryd( 2S) 0.00082 0.81086 162 H 10 S Ryd( 3S) 0.00010 1.80343 163 H 10 px Ryd( 2p) 0.00016 2.05568 164 H 10 py Ryd( 2p) 0.00023 2.50813 165 H 10 pz Ryd( 2p) 0.00015 2.16605 166 C 11 S Cor( 1S) 1.99911 -10.18820 167 C 11 S Val( 2S) 1.08018 -0.42796 168 C 11 S Ryd( 4S) 0.00088 0.96137 169 C 11 S Ryd( 3S) 0.00010 0.42359 170 C 11 S Ryd( 5S) 0.00000 23.10129 171 C 11 px Val( 2p) 1.23931 -0.27544 172 C 11 px Ryd( 4p) 0.00437 0.45807 173 C 11 px Ryd( 3p) 0.00022 0.18883 174 C 11 px Ryd( 5p) 0.00001 3.15272 175 C 11 py Val( 2p) 1.20081 -0.28174 176 C 11 py Ryd( 4p) 0.00252 0.42430 177 C 11 py Ryd( 3p) 0.00028 0.13733 178 C 11 py Ryd( 5p) 0.00003 3.09590 179 C 11 pz Val( 2p) 1.11184 -0.28242 180 C 11 pz Ryd( 4p) 0.00234 0.40647 181 C 11 pz Ryd( 3p) 0.00030 0.12463 182 C 11 pz Ryd( 5p) 0.00007 3.03714 183 C 11 dxy Ryd( 3d) 0.00177 1.29036 184 C 11 dxy Ryd( 4d) 0.00014 3.27604 185 C 11 dxz Ryd( 3d) 0.00036 1.08388 186 C 11 dxz Ryd( 4d) 0.00023 3.05895 187 C 11 dyz Ryd( 3d) 0.00266 1.38055 188 C 11 dyz Ryd( 4d) 0.00005 3.29336 189 C 11 dx2y2 Ryd( 3d) 0.00161 1.10550 190 C 11 dx2y2 Ryd( 4d) 0.00004 3.05982 191 C 11 dz2 Ryd( 3d) 0.00169 1.27422 192 C 11 dz2 Ryd( 4d) 0.00014 3.22097 193 H 12 S Val( 1S) 0.75390 -0.11253 194 H 12 S Ryd( 2S) 0.00061 0.83379 195 H 12 S Ryd( 3S) 0.00007 1.72105 196 H 12 px Ryd( 2p) 0.00018 2.38887 197 H 12 py Ryd( 2p) 0.00016 2.18039 198 H 12 pz Ryd( 2p) 0.00009 1.99553 199 H 13 S Val( 1S) 0.73633 -0.12427 200 H 13 S Ryd( 2S) 0.00045 0.99233 201 H 13 S Ryd( 3S) 0.00005 1.54797 202 H 13 px Ryd( 2p) 0.00013 1.81006 203 H 13 py Ryd( 2p) 0.00014 2.21142 204 H 13 pz Ryd( 2p) 0.00021 2.40316 205 H 14 S Val( 1S) 0.76916 -0.12672 206 H 14 S Ryd( 2S) 0.00073 0.72318 207 H 14 S Ryd( 3S) 0.00009 1.83172 208 H 14 px Ryd( 2p) 0.00018 2.40957 209 H 14 py Ryd( 2p) 0.00015 2.12752 210 H 14 pz Ryd( 2p) 0.00011 1.98990 211 O 15 S Cor( 1S) 1.99978 -19.20767 212 O 15 S Val( 2S) 1.67416 -1.20485 213 O 15 S Ryd( 3S) 0.00160 1.15711 214 O 15 S Ryd( 4S) 0.00053 1.32909 215 O 15 S Ryd( 5S) 0.00000 49.25481 216 O 15 px Val( 2p) 1.76033 -0.58414 217 O 15 px Ryd( 3p) 0.00283 0.53298 218 O 15 px Ryd( 4p) 0.00031 0.79786 219 O 15 px Ryd( 5p) 0.00002 4.96264 220 O 15 py Val( 2p) 1.69163 -0.57918 221 O 15 py Ryd( 3p) 0.00269 0.47323 222 O 15 py Ryd( 4p) 0.00047 0.73829 223 O 15 py Ryd( 5p) 0.00001 4.91377 224 O 15 pz Val( 2p) 1.56857 -0.57726 225 O 15 pz Ryd( 3p) 0.00257 0.50270 226 O 15 pz Ryd( 4p) 0.00021 0.74923 227 O 15 pz Ryd( 5p) 0.00002 5.05800 228 O 15 dxy Ryd( 3d) 0.00129 2.03736 229 O 15 dxy Ryd( 4d) 0.00004 6.65207 230 O 15 dxz Ryd( 3d) 0.00085 1.87293 231 O 15 dxz Ryd( 4d) 0.00002 6.62874 232 O 15 dyz Ryd( 3d) 0.00049 2.07104 233 O 15 dyz Ryd( 4d) 0.00001 6.80032 234 O 15 dx2y2 Ryd( 3d) 0.00093 1.92243 235 O 15 dx2y2 Ryd( 4d) 0.00001 6.66231 236 O 15 dz2 Ryd( 3d) 0.00118 2.22017 237 O 15 dz2 Ryd( 4d) 0.00005 6.77051 238 H 16 S Val( 1S) 0.46416 -0.10803 239 H 16 S Ryd( 3S) 0.00087 1.26567 240 H 16 S Ryd( 2S) 0.00031 1.09859 241 H 16 px Ryd( 2p) 0.00103 2.12327 242 H 16 py Ryd( 2p) 0.00072 1.98774 243 H 16 pz Ryd( 2p) 0.00037 1.67657 244 H 17 S Val( 1S) 0.46608 -0.10983 245 H 17 S Ryd( 3S) 0.00054 1.88599 246 H 17 S Ryd( 2S) 0.00025 0.45903 247 H 17 px Ryd( 2p) 0.00077 1.61251 248 H 17 py Ryd( 2p) 0.00057 1.69712 249 H 17 pz Ryd( 2p) 0.00073 2.44065 250 H 18 S Val( 1S) 0.77677 -0.13074 251 H 18 S Ryd( 2S) 0.00123 0.76006 252 H 18 S Ryd( 3S) 0.00011 1.84800 253 H 18 px Ryd( 2p) 0.00012 2.10075 254 H 18 py Ryd( 2p) 0.00017 2.13239 255 H 18 pz Ryd( 2p) 0.00021 2.56269 256 H 19 S Val( 1S) 0.74267 -0.12541 257 H 19 S Ryd( 2S) 0.00094 0.84141 258 H 19 S Ryd( 3S) 0.00009 1.76955 259 H 19 px Ryd( 2p) 0.00016 2.04566 260 H 19 py Ryd( 2p) 0.00022 2.43842 261 H 19 pz Ryd( 2p) 0.00016 2.23335 262 H 20 S Val( 1S) 0.75626 -0.09447 263 H 20 S Ryd( 2S) 0.00038 0.74394 264 H 20 S Ryd( 3S) 0.00008 1.76258 265 H 20 px Ryd( 2p) 0.00020 2.38086 266 H 20 py Ryd( 2p) 0.00014 2.20989 267 H 20 pz Ryd( 2p) 0.00013 1.86106 268 H 21 S Val( 1S) 0.81419 -0.13997 269 H 21 S Ryd( 2S) 0.00093 0.65674 270 H 21 S Ryd( 3S) 0.00009 1.85977 271 H 21 px Ryd( 2p) 0.00017 1.92381 272 H 21 py Ryd( 2p) 0.00019 2.30239 273 H 21 pz Ryd( 2p) 0.00019 2.15063 274 H 22 S Val( 1S) 0.78228 -0.10904 275 H 22 S Ryd( 2S) 0.00055 0.67031 276 H 22 S Ryd( 3S) 0.00008 1.86939 277 H 22 px Ryd( 2p) 0.00015 1.95590 278 H 22 py Ryd( 2p) 0.00012 1.93484 279 H 22 pz Ryd( 2p) 0.00023 2.53487 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 11 Population inversion found on atom H 16 Population inversion found on atom H 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58413 1.99935 4.57158 0.01320 6.58413 C 2 -0.45581 1.99904 4.43662 0.02015 6.45581 C 3 0.38802 1.99904 3.59035 0.02260 5.61198 C 4 -0.45275 1.99905 4.43251 0.02120 6.45275 C 5 -0.58387 1.99936 4.57189 0.01262 6.58387 H 6 0.23379 0.00000 0.76528 0.00093 0.76621 H 7 0.21369 0.00000 0.78521 0.00110 0.78631 H 8 0.20855 0.00000 0.79025 0.00121 0.79145 H 9 0.21727 0.00000 0.78088 0.00185 0.78273 H 10 0.25524 0.00000 0.74332 0.00145 0.74476 C 11 -0.65107 1.99911 4.63213 0.01983 6.65107 H 12 0.24499 0.00000 0.75390 0.00111 0.75501 H 13 0.26269 0.00000 0.73633 0.00098 0.73731 H 14 0.22958 0.00000 0.76916 0.00125 0.77042 O 15 -0.71060 1.99978 6.69469 0.01613 8.71060 H 16 0.53254 0.00000 0.46416 0.00330 0.46746 H 17 0.53106 0.00000 0.46608 0.00286 0.46894 H 18 0.22139 0.00000 0.77677 0.00184 0.77861 H 19 0.25575 0.00000 0.74267 0.00158 0.74425 H 20 0.24283 0.00000 0.75626 0.00091 0.75717 H 21 0.18425 0.00000 0.81419 0.00157 0.81575 H 22 0.21660 0.00000 0.78228 0.00113 0.78340 ======================================================================= * Total * 1.00000 13.99472 43.85650 0.14877 58.00000 Natural Population -------------------------------------------------------- Core 13.99472 ( 99.9623% of 14) Valence 43.85650 ( 99.6739% of 44) Natural Minimal Basis 57.85123 ( 99.7435% of 58) Natural Rydberg Basis 0.14877 ( 0.2565% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.49)4p( 0.01) C 2 [core]2S( 1.02)2p( 3.41)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.98)2p( 2.61)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.41)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.09)2p( 3.49)4p( 0.01) H 6 1S( 0.77) H 7 1S( 0.79) H 8 1S( 0.79) H 9 1S( 0.78) H 10 1S( 0.74) C 11 [core]2S( 1.08)2p( 3.55)3d( 0.01)4p( 0.01) H 12 1S( 0.75) H 13 1S( 0.74) H 14 1S( 0.77) O 15 [core]2S( 1.67)2p( 5.02)3p( 0.01) H 16 1S( 0.46) H 17 1S( 0.47) H 18 1S( 0.78) H 19 1S( 0.74) H 20 1S( 0.76) H 21 1S( 0.81) H 22 1S( 0.78) 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 57.50762 0.49238 7 21 0 1 0 1 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99471 ( 99.962% of 14) Valence Lewis 43.51291 ( 98.893% of 44) ================== ============================ Total Lewis 57.50762 ( 99.151% of 58) ----------------------------------------------------- Valence non-Lewis 0.40179 ( 0.693% of 58) Rydberg non-Lewis 0.09059 ( 0.156% of 58) ================== ============================ Total non-Lewis 0.49238 ( 0.849% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98633) BD ( 1) C 1 - C 2 ( 47.80%) 0.6914* C 1 s( 28.97%)p 2.45( 70.94%)d 0.00( 0.09%) 0.0003 0.5379 0.0186 -0.0022 0.0000 -0.7477 0.0051 0.0150 0.0034 -0.3808 0.0204 0.0044 -0.0016 -0.0684 0.0047 0.0010 -0.0004 0.0183 0.0008 0.0046 -0.0007 0.0017 0.0004 0.0163 -0.0009 -0.0164 0.0015 ( 52.20%) 0.7225* C 2 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.08%) -0.0000 0.5368 0.0208 -0.0023 0.0004 0.7261 -0.0209 -0.0074 -0.0022 0.4209 0.0202 -0.0073 -0.0006 0.0721 0.0096 -0.0014 -0.0005 0.0209 0.0030 0.0046 0.0009 0.0053 -0.0023 0.0027 0.0043 -0.0164 0.0015 2. (1.98429) BD ( 1) C 1 - H 20 ( 62.02%) 0.7875* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.10%) -0.0001 0.4859 -0.0022 0.0035 0.0003 0.6482 -0.0001 0.0077 0.0007 -0.5545 -0.0182 -0.0031 -0.0007 -0.1867 -0.0061 -0.0015 -0.0000 -0.0227 -0.0038 -0.0102 0.0006 0.0099 -0.0015 -0.0009 0.0020 -0.0148 0.0014 ( 37.98%) 0.6163* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0002 0.0002 -0.0127 0.0084 0.0034 3. (1.98747) BD ( 1) C 1 - H 21 ( 59.26%) 0.7698* C 1 s( 23.27%)p 3.29( 76.62%)d 0.00( 0.11%) 0.0000 0.4823 -0.0071 -0.0013 -0.0002 0.0544 -0.0271 0.0018 -0.0003 0.6731 -0.0008 0.0011 0.0002 -0.5563 -0.0017 0.0001 -0.0007 -0.0024 0.0033 0.0054 -0.0065 -0.0289 -0.0004 -0.0134 -0.0029 0.0027 0.0015 ( 40.74%) 0.6383* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0013 0.0000 -0.0070 -0.0118 0.0107 4. (1.98820) BD ( 1) C 1 - H 22 ( 60.86%) 0.7801* C 1 s( 24.14%)p 3.14( 75.76%)d 0.00( 0.10%) -0.0000 0.4913 -0.0067 -0.0004 -0.0001 0.1242 -0.0186 0.0036 0.0010 0.3039 -0.0014 0.0002 -0.0006 0.8059 0.0044 0.0014 0.0012 0.0018 -0.0005 0.0005 0.0051 0.0183 0.0002 -0.0026 -0.0004 0.0258 0.0012 ( 39.14%) 0.6257* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0001 -0.0054 -0.0055 -0.0147 5. (1.97749) BD ( 1) C 2 - C 3 ( 49.09%) 0.7007* C 2 s( 29.01%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0003 0.5385 0.0107 -0.0015 -0.0005 -0.6836 0.0063 0.0102 0.0055 0.4685 -0.0070 -0.0052 0.0008 0.1449 0.0068 -0.0024 -0.0008 -0.0328 0.0004 -0.0128 0.0012 0.0074 -0.0012 0.0124 0.0002 -0.0210 0.0031 ( 50.91%) 0.7135* C 3 s( 31.02%)p 2.22( 68.92%)d 0.00( 0.06%) 0.0001 0.5569 -0.0019 0.0008 0.0002 0.7078 0.0025 -0.0039 0.0008 -0.3988 0.0093 0.0007 -0.0019 -0.1707 0.0002 0.0000 0.0017 -0.0164 -0.0041 -0.0073 0.0001 0.0053 0.0026 0.0106 0.0012 -0.0107 -0.0037 6. (1.97199) BD ( 1) C 2 - H 18 ( 61.08%) 0.7816* C 2 s( 21.73%)p 3.60( 78.15%)d 0.01( 0.12%) 0.0003 -0.4659 0.0149 -0.0019 0.0000 0.0538 0.0163 -0.0026 -0.0021 0.3632 -0.0100 0.0028 0.0003 0.8037 0.0169 0.0071 0.0029 -0.0020 -0.0013 -0.0127 0.0019 -0.0167 -0.0046 -0.0003 0.0051 -0.0263 -0.0026 ( 38.92%) 0.6238* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0002 -0.0011 -0.0094 -0.0126 7. (1.93697) BD ( 1) C 2 - H 19 ( 62.13%) 0.7882* C 2 s( 20.42%)p 3.89( 79.45%)d 0.01( 0.14%) 0.0004 -0.4516 0.0153 -0.0024 -0.0001 -0.0064 0.0131 -0.0016 -0.0017 0.6845 -0.0036 0.0066 0.0024 -0.5705 -0.0143 -0.0044 -0.0023 -0.0056 0.0004 0.0085 -0.0024 0.0313 0.0017 0.0121 0.0050 -0.0106 0.0007 ( 37.87%) 0.6154* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0015 -0.0002 0.0002 -0.0136 0.0081 8. (1.97543) BD ( 1) C 3 - C 4 ( 51.19%) 0.7155* C 3 s( 31.15%)p 2.21( 68.79%)d 0.00( 0.06%) 0.0001 0.5581 -0.0002 0.0002 0.0002 -0.7055 -0.0062 0.0037 -0.0012 -0.3857 0.0060 0.0024 -0.0016 -0.2034 -0.0002 -0.0003 0.0022 0.0154 0.0030 0.0095 0.0025 0.0054 0.0022 0.0107 0.0014 -0.0094 -0.0034 ( 48.81%) 0.6986* C 4 s( 28.93%)p 2.45( 70.88%)d 0.01( 0.20%) 0.0004 0.5377 0.0112 -0.0012 -0.0005 0.6866 -0.0082 -0.0108 -0.0052 0.4488 -0.0073 -0.0044 0.0014 0.1888 0.0029 -0.0028 -0.0007 0.0324 -0.0007 0.0155 -0.0009 0.0091 -0.0013 0.0144 0.0001 -0.0192 0.0025 9. (1.97835) BD ( 1) C 3 - C 11 ( 51.15%) 0.7152* C 3 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) 0.0001 0.5527 0.0081 -0.0009 0.0003 -0.0115 0.0006 -0.0004 -0.0005 0.4517 -0.0030 0.0022 -0.0019 0.6997 -0.0114 -0.0038 0.0015 0.0001 -0.0002 -0.0001 0.0010 0.0184 0.0016 -0.0071 -0.0007 0.0119 0.0009 ( 48.85%) 0.6989* C 11 s( 30.46%)p 2.27( 69.28%)d 0.01( 0.26%) 0.0004 0.5517 0.0148 -0.0027 0.0001 0.0194 -0.0015 -0.0004 0.0000 -0.4169 -0.0001 0.0096 0.0016 -0.7198 0.0163 0.0119 0.0009 -0.0004 -0.0003 -0.0029 0.0006 0.0376 -0.0012 -0.0129 0.0011 0.0312 -0.0018 10. (1.98623) BD ( 1) C 3 - O 15 ( 18.79%) 0.4335* C 3 s( 7.26%)p12.76( 92.59%)d 0.02( 0.15%) -0.0001 0.2692 -0.0107 0.0018 -0.0021 0.0219 0.0183 0.0004 -0.0000 0.6973 0.0046 -0.0148 -0.0024 -0.6619 -0.0201 0.0106 0.0024 0.0023 0.0051 -0.0031 -0.0085 -0.0324 0.0039 -0.0142 0.0088 0.0078 0.0025 ( 81.21%) 0.9012* O 15 s( 29.68%)p 2.37( 70.29%)d 0.00( 0.03%) 0.0000 0.5446 -0.0081 -0.0104 -0.0001 0.0346 -0.0041 -0.0046 -0.0019 -0.6320 -0.0094 0.0115 0.0006 0.5494 0.0117 -0.0068 0.0011 -0.0081 0.0004 0.0108 -0.0013 -0.0031 0.0003 -0.0072 0.0008 -0.0055 0.0003 11. (1.98671) BD ( 1) C 4 - C 5 ( 52.72%) 0.7261* C 4 s( 29.33%)p 2.41( 70.60%)d 0.00( 0.07%) -0.0000 0.5412 0.0204 -0.0031 0.0004 -0.7229 0.0195 0.0076 0.0017 0.4133 0.0199 -0.0070 -0.0004 0.1075 0.0110 -0.0019 -0.0005 -0.0195 -0.0031 -0.0058 -0.0013 0.0072 -0.0026 0.0030 0.0040 -0.0144 0.0007 ( 47.28%) 0.6876* C 5 s( 28.67%)p 2.48( 71.23%)d 0.00( 0.09%) 0.0002 0.5351 0.0199 -0.0022 -0.0001 0.7454 -0.0045 0.0150 -0.0033 -0.3823 0.0193 -0.0056 -0.0012 -0.0995 0.0074 -0.0014 -0.0007 -0.0193 -0.0002 -0.0052 0.0002 0.0033 -0.0004 0.0157 -0.0007 -0.0159 0.0016 12. (1.96903) BD ( 1) C 4 - H 9 ( 60.83%) 0.7799* C 4 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) 0.0003 -0.4625 0.0150 -0.0018 0.0001 -0.0573 -0.0184 0.0021 0.0018 0.2880 -0.0125 0.0018 -0.0001 0.8352 0.0147 0.0072 0.0025 0.0005 0.0018 0.0155 -0.0027 -0.0125 -0.0046 -0.0014 0.0047 -0.0283 -0.0036 ( 39.17%) 0.6259* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0019 -0.0002 0.0010 -0.0085 -0.0131 13. (1.93777) BD ( 1) C 4 - H 10 ( 62.08%) 0.7879* C 4 s( 20.35%)p 3.91( 79.51%)d 0.01( 0.14%) 0.0004 -0.4508 0.0152 -0.0030 -0.0002 0.0087 -0.0149 0.0017 0.0020 0.7361 -0.0005 0.0075 0.0021 -0.5026 -0.0155 -0.0042 -0.0023 0.0084 -0.0015 -0.0094 0.0031 0.0308 0.0015 0.0158 0.0052 -0.0049 0.0008 ( 37.92%) 0.6158* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0012 -0.0000 -0.0006 -0.0142 0.0068 14. (1.98451) BD ( 1) C 5 - H 6 ( 61.55%) 0.7846* C 5 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) -0.0001 0.4854 -0.0029 0.0030 0.0003 -0.6482 0.0033 0.0068 -0.0004 -0.5121 -0.0162 0.0028 -0.0004 -0.2840 -0.0076 0.0023 -0.0005 0.0214 0.0031 0.0125 0.0008 0.0141 -0.0023 0.0003 0.0021 -0.0117 0.0015 ( 38.45%) 0.6201* H 6 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0001 0.0002 0.0131 0.0080 0.0045 15. (1.98770) BD ( 1) C 5 - H 7 ( 60.68%) 0.7790* C 5 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) -0.0000 0.4893 -0.0060 -0.0006 -0.0001 -0.1453 0.0187 0.0026 -0.0009 0.1816 -0.0043 0.0007 -0.0008 0.8397 0.0060 -0.0019 0.0012 -0.0016 0.0010 -0.0020 -0.0048 0.0104 0.0002 0.0005 -0.0008 0.0297 0.0006 ( 39.32%) 0.6270* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 0.0058 -0.0036 -0.0151 16. (1.98815) BD ( 1) C 5 - H 8 ( 60.45%) 0.7775* C 5 s( 23.82%)p 3.19( 76.07%)d 0.00( 0.11%) -0.0000 0.4880 -0.0078 -0.0006 -0.0000 -0.0269 0.0212 0.0018 -0.0006 0.7461 -0.0013 -0.0014 0.0002 -0.4504 -0.0053 0.0012 -0.0011 0.0041 -0.0029 -0.0045 0.0043 -0.0261 0.0001 -0.0172 -0.0031 -0.0033 0.0006 ( 39.55%) 0.6289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0033 -0.0139 0.0077 17. (1.97966) BD ( 1) C 11 - H 12 ( 62.10%) 0.7880* C 11 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) 0.0002 -0.4889 0.0026 -0.0011 -0.0000 0.6939 0.0132 -0.0001 -0.0000 -0.5244 0.0043 -0.0052 -0.0008 -0.0509 0.0196 -0.0038 -0.0004 0.0257 0.0049 -0.0071 0.0034 0.0036 -0.0003 -0.0141 -0.0001 0.0145 0.0038 ( 37.90%) 0.6156* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 -0.0116 0.0085 0.0022 18. (1.94663) BD ( 1) C 11 - H 13 ( 62.31%) 0.7894* C 11 s( 21.99%)p 3.54( 77.87%)d 0.01( 0.15%) -0.0003 0.4689 -0.0063 0.0016 0.0000 -0.0423 0.0003 0.0001 -0.0002 -0.5594 -0.0195 -0.0021 -0.0005 0.6807 -0.0149 0.0059 0.0004 0.0019 0.0003 0.0001 -0.0013 -0.0301 -0.0050 -0.0227 0.0015 -0.0001 0.0039 ( 37.69%) 0.6139* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0000 0.0002 0.0004 0.0074 -0.0127 19. (1.98020) BD ( 1) C 11 - H 14 ( 61.36%) 0.7833* C 11 s( 23.59%)p 3.23( 76.28%)d 0.01( 0.13%) -0.0002 0.4857 -0.0027 -0.0002 -0.0002 0.7173 0.0143 -0.0009 -0.0000 0.4855 -0.0047 0.0048 0.0008 0.1089 -0.0229 0.0032 -0.0001 0.0254 0.0044 -0.0049 0.0050 -0.0016 0.0009 0.0187 -0.0002 -0.0148 -0.0037 ( 38.64%) 0.6216* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0003 -0.0117 -0.0073 -0.0045 20. (1.99452) BD ( 1) O 15 - H 16 ( 76.87%) 0.8767* O 15 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) -0.0001 0.4890 -0.0026 0.0072 -0.0001 0.7028 -0.0089 0.0005 -0.0003 0.5118 -0.0195 0.0067 0.0004 0.0599 -0.0060 0.0008 0.0022 0.0188 0.0032 -0.0045 0.0007 -0.0030 0.0003 0.0181 -0.0000 -0.0102 -0.0034 ( 23.13%) 0.4810* H 16 s( 99.85%)p 0.00( 0.15%) 0.9992 0.0029 -0.0007 -0.0301 -0.0237 -0.0054 21. (1.99440) BD ( 1) O 15 - H 17 ( 76.72%) 0.8759* O 15 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.08%) 0.0001 -0.4882 0.0039 -0.0081 0.0001 0.0547 -0.0135 0.0019 0.0022 0.2944 -0.0021 0.0018 0.0008 0.8189 -0.0178 0.0064 -0.0006 0.0005 0.0010 0.0117 -0.0016 -0.0152 -0.0020 0.0030 0.0002 -0.0209 -0.0038 ( 23.28%) 0.4824* H 17 s( 99.86%)p 0.00( 0.14%) -0.9993 -0.0012 0.0011 -0.0057 -0.0131 -0.0351 22. (1.99935) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -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 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 23. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0005 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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. (1.99904) CR ( 1) C 3 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -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 25. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0005 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 26. (1.99936) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -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 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 27. (1.99910) CR ( 1) C 11 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 0.0002 -0.0000 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 28. (1.99978) CR ( 1) O 15 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 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 29. (1.99089) LP ( 1) O 15 s( 22.54%)p 3.43( 77.39%)d 0.00( 0.07%) -0.0000 0.4745 0.0152 -0.0014 0.0002 -0.7074 -0.0118 0.0012 -0.0007 0.5007 0.0077 0.0063 -0.0013 0.1500 0.0057 -0.0028 0.0014 0.0155 -0.0026 0.0134 -0.0020 -0.0053 0.0003 -0.0116 0.0015 0.0078 -0.0011 30. (0.00338) RY*( 1) C 1 s( 8.04%)p11.08( 89.11%)d 0.35( 2.85%) -0.0000 0.0132 0.2749 0.0682 -0.0031 -0.0074 0.6950 0.0523 0.0159 0.0245 -0.6196 0.0101 0.0039 0.0017 -0.1427 -0.0022 0.0047 0.0227 -0.1153 -0.0166 0.0021 0.0035 0.0019 0.0384 0.1065 0.0008 -0.0398 31. (0.00101) RY*( 2) C 1 s( 0.09%)p99.99( 83.71%)d99.99( 16.19%) 0.0000 0.0003 0.0255 -0.0161 -0.0038 0.0021 0.0444 -0.0035 0.0127 0.0026 -0.1231 0.0389 -0.0517 -0.0153 0.8669 -0.2388 0.0830 -0.0220 -0.0453 0.1028 0.2610 0.2124 0.1302 0.0431 0.0409 0.1198 0.0283 32. (0.00051) RY*( 3) C 1 s( 25.10%)p 2.50( 62.63%)d 0.49( 12.27%) 0.0000 0.0051 0.3858 -0.3194 0.0119 0.0206 0.3701 0.1221 -0.3179 0.0064 0.5361 -0.0051 -0.2506 0.0010 0.0743 0.1140 -0.0639 -0.1342 0.0338 -0.0961 0.0313 -0.1620 0.0943 -0.0478 0.0277 0.1836 -0.1463 33. (0.00028) RY*( 4) C 1 s( 18.69%)p 2.20( 41.07%)d 2.15( 40.24%) 0.0000 0.0046 0.1947 0.3853 -0.0227 0.0182 0.1065 -0.0678 0.2065 -0.0062 0.2304 -0.4966 0.2181 -0.0022 0.0536 0.0138 0.0388 0.5230 -0.0273 0.0078 0.1108 -0.1379 0.1166 -0.2393 -0.0684 0.1308 -0.0638 34. (0.00018) RY*( 5) C 1 s( 27.51%)p 1.74( 47.80%)d 0.90( 24.70%) 0.0000 0.0099 0.0439 0.5215 0.0329 0.0094 0.3113 -0.4122 -0.0806 0.0183 0.3368 0.2825 -0.0019 0.0002 -0.0007 -0.0968 0.0399 -0.1224 0.1571 0.0116 -0.0056 0.1995 -0.1279 0.1931 -0.1526 -0.2512 0.1652 35. (0.00011) RY*( 6) C 1 s( 1.64%)p15.08( 24.77%)d44.80( 73.59%) -0.0000 0.0012 0.1186 -0.0474 -0.0101 -0.0017 -0.0137 -0.0949 -0.0119 -0.0074 -0.0717 -0.3718 -0.1008 -0.0016 -0.0357 -0.2756 0.0866 -0.1934 0.3039 0.5257 -0.4197 0.0606 -0.1118 0.1345 -0.2126 0.2370 -0.1342 36. (0.00007) RY*( 7) C 1 s( 4.45%)p 8.28( 36.87%)d13.18( 58.68%) 37. (0.00005) RY*( 8) C 1 s( 3.99%)p12.31( 49.08%)d11.77( 46.93%) 38. (0.00001) RY*( 9) C 1 s( 13.91%)p 6.04( 83.99%)d 0.15( 2.10%) 39. (0.00001) RY*(10) C 1 s( 9.16%)p 5.88( 53.81%)d 4.04( 37.03%) 40. (0.00000) RY*(11) C 1 s( 5.34%)p16.16( 86.24%)d 1.58( 8.43%) 41. (0.00000) RY*(12) C 1 s( 0.26%)p99.99( 99.03%)d 2.68( 0.71%) 42. (0.00001) RY*(13) C 1 s( 0.52%)p 9.27( 4.78%)d99.99( 94.70%) 43. (0.00000) RY*(14) C 1 s( 0.12%)p94.65( 10.93%)d99.99( 88.96%) 44. (0.00001) RY*(15) C 1 s( 53.40%)p 0.27( 14.24%)d 0.61( 32.36%) 45. (0.00000) RY*(16) C 1 s( 0.33%)p25.25( 8.43%)d99.99( 91.24%) 46. (0.00001) RY*(17) C 1 s( 6.64%)p 4.79( 31.82%)d 9.26( 61.54%) 47. (0.00001) RY*(18) C 1 s( 0.85%)p20.22( 17.13%)d96.77( 82.02%) 48. (0.00001) RY*(19) C 1 s( 0.25%)p67.06( 17.07%)d99.99( 82.67%) 49. (0.00000) RY*(20) C 1 s( 99.80%)p 0.00( 0.12%)d 0.00( 0.08%) 50. (0.00001) RY*(21) C 1 s( 16.98%)p 2.00( 33.94%)d 2.89( 49.08%) 51. (0.00000) RY*(22) C 1 s( 2.94%)p 1.30( 3.82%)d31.70( 93.24%) 52. (0.00556) RY*( 1) C 2 s( 0.89%)p99.99( 93.70%)d 6.11( 5.41%) 0.0000 0.0001 0.0926 0.0163 -0.0049 -0.0004 0.5122 -0.0064 -0.0265 -0.0120 0.3932 -0.0125 -0.0122 -0.0219 0.7197 -0.0002 0.0177 -0.0322 0.0452 -0.0647 0.0573 -0.0206 -0.1075 -0.0403 0.1576 -0.0468 -0.0545 53. (0.00165) RY*( 2) C 2 s( 7.32%)p10.71( 78.32%)d 1.96( 14.37%) 0.0000 0.0062 0.1923 0.1900 -0.0059 0.0057 0.4444 0.0857 -0.0218 -0.0165 0.4251 -0.0619 -0.0782 0.0204 -0.6113 0.0580 -0.0968 -0.0861 0.0241 -0.0117 0.1354 0.2741 0.0436 0.0924 0.1721 -0.0242 0.0380 54. (0.00106) RY*( 3) C 2 s( 44.42%)p 0.62( 27.36%)d 0.64( 28.22%) 0.0000 -0.0136 0.6620 0.0754 0.0012 -0.0048 -0.3506 0.2061 0.1053 -0.0315 -0.0537 -0.2642 0.0981 -0.0082 0.1112 -0.0281 0.0242 -0.0876 -0.2476 -0.0510 -0.1013 0.1455 -0.1247 -0.0047 0.3178 -0.2470 0.0413 55. (0.00073) RY*( 4) C 2 s( 2.25%)p37.64( 84.88%)d 5.71( 12.87%) 0.0000 0.0147 0.0154 0.1475 -0.0182 0.0322 0.3134 0.6039 -0.1976 -0.0012 -0.5403 0.2057 -0.0899 -0.0062 0.0163 0.0566 -0.0025 -0.2456 0.0328 -0.1431 -0.0126 0.0248 -0.0421 -0.1551 0.0493 0.0984 -0.0898 56. (0.00054) RY*( 5) C 2 s( 14.83%)p 3.35( 49.65%)d 2.40( 35.52%) -0.0000 0.0124 0.2751 -0.2692 -0.0040 -0.0070 0.2349 -0.3569 0.0115 -0.0014 -0.3423 -0.0737 0.1499 -0.0015 -0.0132 0.4082 -0.0431 0.3043 -0.1360 -0.1493 0.2885 0.2019 0.0294 -0.2118 -0.0019 0.2257 -0.0334 57. (0.00049) RY*( 6) C 2 s( 25.94%)p 1.54( 39.98%)d 1.31( 34.08%) 0.0000 0.0076 0.2239 0.4573 0.0056 0.0019 0.3016 -0.3342 -0.0697 -0.0148 -0.3492 -0.1687 -0.1690 -0.0102 0.0151 -0.1027 0.0466 0.1459 0.0654 0.0941 -0.2062 -0.1439 0.0083 0.2732 -0.2847 -0.2795 0.0964 58. (0.00024) RY*( 7) C 2 s( 8.22%)p 6.82( 56.01%)d 4.35( 35.77%) -0.0000 0.0075 0.2855 -0.0226 0.0098 0.0028 0.0801 -0.2836 0.4136 -0.0020 -0.0299 0.4862 -0.0773 0.0073 -0.0821 -0.2097 0.0902 -0.2332 0.1458 0.2175 -0.2479 0.0258 -0.1554 -0.3461 0.0280 0.1546 -0.0636 59. (0.00019) RY*( 8) C 2 s( 36.78%)p 1.12( 41.25%)d 0.60( 21.97%) -0.0000 -0.0078 0.0709 0.6022 0.0072 -0.0136 -0.3305 0.0198 0.1143 0.0164 0.1805 0.1444 -0.2664 -0.0040 0.0949 0.3939 -0.0268 0.1405 0.1466 -0.2225 0.1792 -0.0394 -0.0811 -0.1165 -0.1180 0.2330 -0.0829 60. (0.00014) RY*( 9) C 2 s( 1.80%)p 6.00( 10.82%)d48.48( 87.38%) -0.0000 -0.0002 0.1268 0.0139 -0.0419 -0.0088 -0.0295 0.2028 0.0185 -0.0005 -0.0172 0.1232 -0.1286 0.0159 0.1238 -0.1046 -0.0852 0.1249 -0.2385 0.6892 0.4274 0.1535 -0.0478 0.2024 -0.2197 0.1297 -0.1084 61. (0.00005) RY*(10) C 2 s( 4.41%)p 7.42( 32.69%)d14.28( 62.91%) 62. (0.00006) RY*(11) C 2 s( 7.85%)p 7.47( 58.67%)d 4.26( 33.48%) 63. (0.00003) RY*(12) C 2 s( 0.13%)p99.99( 21.22%)d99.99( 78.65%) 64. (0.00003) RY*(13) C 2 s( 2.56%)p14.41( 36.83%)d23.71( 60.61%) 65. (0.00001) RY*(14) C 2 s( 10.41%)p 1.41( 14.72%)d 7.19( 74.87%) 66. (0.00001) RY*(15) C 2 s( 1.44%)p21.68( 31.19%)d46.83( 67.38%) 67. (0.00000) RY*(16) C 2 s( 97.89%)p 0.01( 1.19%)d 0.01( 0.92%) 68. (0.00000) RY*(17) C 2 s( 0.32%)p99.99( 91.83%)d24.48( 7.85%) 69. (0.00000) RY*(18) C 2 s( 1.91%)p 7.83( 14.93%)d43.60( 83.16%) 70. (0.00000) RY*(19) C 2 s( 18.49%)p 3.12( 57.71%)d 1.29( 23.80%) 71. (0.00001) RY*(20) C 2 s( 9.22%)p 1.44( 13.23%)d 8.41( 77.55%) 72. (0.00000) RY*(21) C 2 s( 1.84%)p22.29( 41.07%)d30.98( 57.09%) 73. (0.00000) RY*(22) C 2 s( 1.08%)p 3.04( 3.29%)d88.34( 95.62%) 74. (0.00683) RY*( 1) C 3 s( 1.15%)p85.52( 98.07%)d 0.68( 0.78%) -0.0000 0.0011 0.0865 -0.0628 -0.0070 0.0008 0.1738 0.0036 0.0015 -0.0146 -0.8575 0.0013 -0.0029 -0.0017 -0.4629 0.0242 0.0105 -0.0137 0.0184 -0.0056 -0.0190 -0.0406 -0.0392 0.0389 0.0294 -0.0298 0.0209 75. (0.00499) RY*( 2) C 3 s( 0.54%)p99.99( 94.74%)d 8.68( 4.71%) 0.0000 -0.0017 0.0698 -0.0232 0.0038 0.0103 -0.9128 0.0207 -0.0219 0.0135 -0.0212 0.1080 0.0203 -0.0145 -0.3038 -0.0891 -0.0099 0.1475 -0.0241 0.0439 0.0527 0.1029 0.0272 0.0693 0.0277 -0.0353 -0.0440 76. (0.00259) RY*( 3) C 3 s( 5.80%)p10.32( 59.85%)d 5.92( 34.35%) 0.0000 0.0024 0.1990 -0.1355 0.0037 0.0008 0.0566 -0.0037 -0.0009 0.0325 -0.2157 0.4360 0.0424 -0.0308 0.4326 -0.4060 -0.0542 -0.0495 -0.0401 0.0133 0.0910 0.4847 0.0374 0.2801 0.0039 -0.1137 -0.0571 77. (0.00213) RY*( 4) C 3 s( 4.88%)p17.22( 84.13%)d 2.25( 10.99%) 0.0000 -0.0133 0.2152 -0.0430 0.0220 -0.0042 0.2965 0.0597 0.0113 -0.0057 0.4132 0.0441 0.0656 -0.0043 -0.6529 -0.3824 0.0027 -0.1096 -0.0698 0.0073 0.1991 0.1851 0.0069 0.0205 0.0570 0.0018 -0.1238 78. (0.00125) RY*( 5) C 3 s( 20.83%)p 1.89( 39.30%)d 1.91( 39.87%) 0.0000 0.0050 0.3915 0.2345 0.0026 0.0033 -0.0687 0.0053 -0.0089 -0.0084 -0.0963 -0.4202 0.0647 -0.0058 0.1929 -0.3998 0.0321 0.0989 0.0393 0.0043 -0.1324 0.0048 -0.3893 -0.2605 0.3209 0.2174 -0.0108 79. (0.00076) RY*( 6) C 3 s( 3.01%)p19.02( 57.28%)d13.19( 39.71%) -0.0000 -0.0020 0.1725 -0.0181 0.0021 0.0138 0.1020 0.6881 -0.0683 -0.0002 0.0809 0.2087 -0.0024 0.0051 -0.0280 0.1752 -0.0498 0.3171 0.0248 0.3287 -0.3589 -0.0429 -0.0334 0.0745 0.1939 -0.1135 0.0061 80. (0.00067) RY*( 7) C 3 s( 1.30%)p15.84( 20.53%)d60.29( 78.17%) -0.0000 -0.0004 0.0115 0.1132 0.0032 -0.0067 -0.0211 -0.1029 -0.0057 0.0045 0.0585 0.3376 -0.1275 0.0042 -0.0206 0.2434 0.0299 -0.2367 -0.0180 -0.1064 0.2452 -0.0481 -0.4151 -0.1102 0.5360 -0.3611 0.2221 81. (0.00055) RY*( 8) C 3 s( 14.18%)p 1.63( 23.07%)d 4.43( 62.75%) 0.0000 0.0010 0.3760 0.0053 -0.0189 0.0024 0.0075 0.2798 0.1203 0.0017 -0.0366 -0.1771 0.0602 -0.0002 0.1217 0.2530 -0.1509 0.1962 0.0232 -0.3818 0.5872 -0.0876 0.2497 0.1035 0.0858 0.0345 -0.0930 82. (0.00041) RY*( 9) C 3 s( 46.93%)p 0.40( 18.54%)d 0.74( 34.53%) -0.0000 0.0004 0.6838 -0.0187 -0.0368 -0.0052 -0.0303 -0.3381 -0.0371 0.0040 0.0807 0.1081 -0.0842 0.0021 0.0195 0.2071 0.0134 -0.2383 -0.0460 0.1499 -0.2226 -0.3230 0.0169 0.2013 -0.1854 -0.0607 -0.1767 83. (0.00024) RY*(10) C 3 s( 33.30%)p 0.62( 20.63%)d 1.38( 46.07%) 0.0000 0.0024 -0.0006 0.5767 -0.0215 -0.0061 -0.0847 0.3413 0.1851 -0.0007 -0.0792 0.1890 0.0554 -0.0071 0.0119 0.0225 0.0502 -0.5149 0.1780 0.1506 0.1257 0.0251 0.0367 -0.1081 -0.2307 0.2387 -0.0395 84. (0.00019) RY*(11) C 3 s( 11.33%)p 0.73( 8.31%)d 7.09( 80.36%) 0.0000 -0.0029 0.1220 0.3116 -0.0360 -0.0001 0.0115 -0.0775 -0.0353 0.0056 -0.0391 -0.2354 0.0016 -0.0017 0.0054 -0.0147 -0.1360 0.0076 -0.1417 0.1491 -0.0641 0.2295 0.4303 -0.3399 -0.0492 -0.6171 0.1430 85. (0.00016) RY*(12) C 3 s( 26.73%)p 1.08( 29.00%)d 1.66( 44.27%) 0.0000 0.0011 -0.0011 0.5170 -0.0055 0.0070 0.1138 -0.2025 -0.3127 -0.0027 -0.0092 0.3529 0.0501 -0.0040 -0.0595 0.0644 -0.0582 0.4862 -0.3159 -0.1301 0.0547 -0.0009 -0.1141 -0.0609 -0.1832 0.1764 -0.0723 86. (0.00012) RY*(13) C 3 s( 0.29%)p72.54( 21.03%)d99.99( 78.68%) 0.0000 -0.0054 0.0367 -0.0139 -0.0365 -0.0033 -0.0033 -0.0798 -0.2304 -0.0037 -0.0140 -0.1134 0.0124 -0.0089 -0.0061 0.3144 0.1966 -0.1890 -0.3509 0.1906 -0.0229 0.3564 0.3086 0.0770 0.4081 0.4363 0.0778 87. (0.00007) RY*(14) C 3 s( 1.38%)p18.22( 25.18%)d53.14( 73.44%) 88. (0.00004) RY*(15) C 3 s( 2.61%)p30.19( 78.90%)d 7.08( 18.49%) 89. (0.00005) RY*(16) C 3 s( 15.14%)p 0.51( 7.67%)d 5.10( 77.19%) 90. (0.00001) RY*(17) C 3 s( 0.87%)p83.57( 72.38%)d30.89( 26.75%) 91. (0.00000) RY*(18) C 3 s( 0.23%)p99.99( 94.72%)d22.32( 5.05%) 92. (0.00001) RY*(19) C 3 s( 3.70%)p 7.13( 26.37%)d18.92( 69.93%) 93. (0.00001) RY*(20) C 3 s( 4.83%)p 1.03( 4.99%)d18.66( 90.17%) 94. (0.00000) RY*(21) C 3 s( 98.74%)p 0.01( 0.74%)d 0.01( 0.52%) 95. (0.00000) RY*(22) C 3 s( 2.26%)p 6.58( 14.86%)d36.67( 82.88%) 96. (0.00526) RY*( 1) C 4 s( 0.67%)p99.99( 93.47%)d 8.72( 5.86%) 0.0000 0.0013 0.0812 0.0100 -0.0043 0.0020 -0.5389 -0.0054 0.0291 -0.0094 0.3543 -0.0157 -0.0219 -0.0216 0.7186 0.0102 0.0146 0.0102 -0.0375 0.0745 -0.0622 -0.0108 -0.1165 -0.0512 0.1546 -0.0399 -0.0764 97. (0.00276) RY*( 2) C 4 s( 0.52%)p99.99( 92.99%)d12.57( 6.50%) 0.0000 0.0026 -0.0126 0.0707 -0.0014 -0.0009 -0.3343 0.0031 0.0272 -0.0118 0.6697 -0.0406 -0.0082 0.0209 -0.5982 0.0634 -0.0688 0.0818 -0.0641 -0.0254 -0.0528 0.1469 0.0498 0.0631 0.1406 -0.0050 0.0535 98. (0.00105) RY*( 3) C 4 s( 48.18%)p 0.47( 22.43%)d 0.61( 29.40%) 0.0000 -0.0063 0.6476 0.2496 -0.0061 -0.0123 0.0925 -0.4077 -0.0202 -0.0333 -0.1134 -0.1254 0.0401 -0.0079 -0.0485 -0.1227 -0.0100 0.2338 0.1566 0.1401 0.0720 0.2079 -0.1502 0.0758 0.3023 -0.1643 -0.0114 99. (0.00076) RY*( 4) C 4 s( 7.08%)p11.46( 81.18%)d 1.66( 11.74%) -0.0000 -0.0206 0.2177 -0.1509 0.0161 0.0293 0.4886 0.4453 -0.2649 -0.0083 0.4207 -0.2581 0.1512 -0.0003 0.1700 -0.0747 0.0515 -0.1220 0.1036 -0.1126 0.0598 0.0065 -0.0482 0.1699 0.0274 -0.1918 0.0823 100. (0.00056) RY*( 5) C 4 s( 20.21%)p 1.09( 22.09%)d 2.86( 57.70%) 0.0000 0.0021 0.0081 0.4495 0.0008 -0.0052 -0.2095 0.1541 0.1053 -0.0116 -0.0852 -0.0252 -0.1476 -0.0075 -0.0133 -0.3342 0.0201 -0.0497 -0.1812 -0.0903 0.2439 -0.2131 0.0593 0.4328 -0.2860 -0.3740 0.1272 101. (0.00037) RY*( 6) C 4 s( 19.38%)p 2.77( 53.63%)d 1.39( 26.98%) -0.0000 0.0115 0.4105 0.1581 0.0141 0.0042 -0.2997 0.5358 -0.0562 -0.0098 -0.2942 -0.0914 0.0306 0.0006 -0.1053 0.2076 -0.0785 -0.2218 0.0612 0.0944 -0.3037 0.2043 0.0204 0.0252 -0.1253 0.2392 0.0038 102. (0.00024) RY*( 7) C 4 s( 9.75%)p 4.40( 42.93%)d 4.85( 47.32%) -0.0000 -0.0107 -0.1735 0.2591 -0.0124 0.0060 0.2423 -0.3075 0.2243 0.0065 0.1297 -0.2648 -0.1270 0.0034 0.1656 0.2744 -0.1408 -0.1554 0.1505 0.0138 -0.4586 0.0738 0.1400 0.4114 -0.1195 0.0846 0.0115 103. (0.00020) RY*( 8) C 4 s( 26.43%)p 1.92( 50.82%)d 0.86( 22.76%) -0.0000 -0.0037 0.1624 0.4877 0.0014 0.0181 0.2673 -0.0143 -0.2400 0.0158 0.2212 0.4501 -0.3342 0.0103 0.0765 0.0533 -0.0796 -0.1190 -0.1780 -0.1869 0.0261 -0.0639 -0.0361 -0.2345 -0.0283 0.2691 -0.1117 104. (0.00017) RY*( 9) C 4 s( 9.11%)p 5.07( 46.16%)d 4.91( 44.73%) -0.0000 -0.0038 -0.1759 0.2440 0.0245 0.0024 0.0497 0.0539 -0.0562 0.0109 -0.0136 -0.4807 -0.2971 -0.0175 -0.0475 0.3386 0.1270 -0.0943 -0.0846 0.3549 0.2224 -0.0084 -0.1800 -0.4077 -0.0048 -0.2292 0.0680 105. (0.00012) RY*(10) C 4 s( 2.50%)p13.35( 33.32%)d25.71( 64.18%) 0.0000 -0.0007 0.1528 0.0328 0.0228 -0.0037 0.1007 0.0178 0.1092 0.0040 0.1036 0.2438 0.3368 -0.0149 0.0014 0.3457 0.0865 0.0050 -0.1861 0.5664 0.2023 -0.3752 0.1981 0.2271 0.0275 0.1134 -0.0162 106. (0.00006) RY*(11) C 4 s( 11.81%)p 5.33( 62.93%)d 2.14( 25.26%) 107. (0.00004) RY*(12) C 4 s( 3.31%)p12.58( 41.71%)d16.59( 54.98%) 108. (0.00003) RY*(13) C 4 s( 3.96%)p 8.12( 32.14%)d16.15( 63.90%) 109. (0.00002) RY*(14) C 4 s( 4.28%)p 1.75( 7.49%)d20.61( 88.23%) 110. (0.00000) RY*(15) C 4 s( 14.09%)p 5.09( 71.73%)d 1.01( 14.18%) 111. (0.00000) RY*(16) C 4 s( 0.59%)p99.99( 79.81%)d33.02( 19.59%) 112. (0.00000) RY*(17) C 4 s( 3.19%)p 5.19( 16.57%)d25.13( 80.24%) 113. (0.00000) RY*(18) C 4 s( 2.15%)p 2.14( 4.60%)d43.37( 93.25%) 114. (0.00001) RY*(19) C 4 s( 7.14%)p 3.61( 25.77%)d 9.40( 67.09%) 115. (0.00001) RY*(20) C 4 s( 7.04%)p 2.17( 15.25%)d11.04( 77.70%) 116. (0.00000) RY*(21) C 4 s( 97.76%)p 0.01( 1.16%)d 0.01( 1.08%) 117. (0.00000) RY*(22) C 4 s( 0.83%)p 2.88( 2.38%)d99.99( 96.80%) 118. (0.00305) RY*( 1) C 5 s( 6.91%)p13.06( 90.27%)d 0.41( 2.82%) -0.0000 0.0117 0.2470 0.0894 -0.0004 0.0069 -0.6921 0.0463 -0.0118 0.0186 -0.6134 -0.0258 0.0028 0.0060 -0.2092 0.0141 0.0067 -0.0064 0.1067 0.0102 0.0203 0.0189 -0.0141 0.0554 0.1078 -0.0089 -0.0307 119. (0.00120) RY*( 2) C 5 s( 0.05%)p99.99( 85.61%)d99.99( 14.34%) -0.0000 0.0001 -0.0120 0.0178 0.0031 0.0007 0.0314 0.0042 0.0175 -0.0063 0.2346 0.0580 0.0584 0.0166 -0.8675 -0.1825 -0.0828 -0.0364 -0.0621 0.0689 0.2546 -0.1812 -0.0813 -0.0638 -0.0584 -0.1405 -0.0443 120. (0.00047) RY*( 3) C 5 s( 26.42%)p 2.41( 63.62%)d 0.38( 9.95%) 0.0000 0.0056 0.3852 -0.3400 0.0167 -0.0193 -0.3817 0.1010 0.3689 0.0085 0.4825 -0.0886 -0.2670 0.0025 0.1231 -0.0985 -0.0835 0.2071 -0.0713 0.0760 -0.0037 -0.1337 0.0896 -0.0031 0.0310 0.1073 -0.0858 121. (0.00023) RY*( 4) C 5 s( 35.21%)p 1.31( 46.26%)d 0.53( 18.53%) 0.0000 0.0097 0.2145 0.5532 -0.0034 -0.0236 -0.3087 -0.2498 -0.1115 0.0038 0.3991 0.2860 0.1582 -0.0013 0.1083 0.0679 0.0969 -0.3352 -0.0718 -0.1444 -0.0644 -0.0323 0.0865 -0.0627 -0.1708 0.0083 0.0334 122. (0.00017) RY*( 5) C 5 s( 14.13%)p 2.84( 40.17%)d 3.23( 45.70%) -0.0000 0.0042 -0.0678 0.3686 0.0281 0.0125 -0.0613 -0.3751 0.1474 0.0111 0.0512 -0.4762 -0.0387 0.0059 -0.0261 -0.0590 0.0121 0.4343 -0.1954 0.1830 -0.0890 0.2251 -0.1602 0.1551 -0.1271 -0.2137 0.1631 123. (0.00011) RY*( 6) C 5 s( 1.46%)p16.15( 23.58%)d51.34( 74.96%) 0.0000 -0.0018 0.1029 0.0629 0.0066 -0.0114 0.0510 0.0251 0.0292 0.0039 0.0715 -0.2793 0.1049 0.0092 0.0694 -0.3622 -0.0366 -0.2884 0.3304 0.1829 -0.1597 -0.0521 0.2020 -0.2499 0.4369 -0.3502 0.2809 124. (0.00005) RY*( 7) C 5 s( 4.10%)p13.45( 55.13%)d 9.95( 40.78%) 125. (0.00006) RY*( 8) C 5 s( 4.15%)p10.44( 43.30%)d12.68( 52.56%) 126. (0.00001) RY*( 9) C 5 s( 16.39%)p 5.04( 82.64%)d 0.06( 0.97%) 127. (0.00001) RY*(10) C 5 s( 16.70%)p 3.80( 63.40%)d 1.19( 19.91%) 128. (0.00000) RY*(11) C 5 s( 8.16%)p10.37( 84.67%)d 0.88( 7.17%) 129. (0.00000) RY*(12) C 5 s( 0.95%)p99.66( 94.37%)d 4.94( 4.68%) 130. (0.00000) RY*(13) C 5 s( 99.79%)p 0.00( 0.18%)d 0.00( 0.03%) 131. (0.00000) RY*(14) C 5 s( 0.51%)p 3.94( 1.99%)d99.99( 97.50%) 132. (0.00001) RY*(15) C 5 s( 0.13%)p67.90( 8.95%)d99.99( 90.91%) 133. (0.00001) RY*(16) C 5 s( 0.91%)p12.75( 11.58%)d96.41( 87.51%) 134. (0.00000) RY*(17) C 5 s( 2.38%)p 3.88( 9.24%)d37.10( 88.38%) 135. (0.00001) RY*(18) C 5 s( 37.28%)p 0.24( 8.99%)d 1.44( 53.73%) 136. (0.00000) RY*(19) C 5 s( 15.72%)p 0.65( 10.18%)d 4.71( 74.10%) 137. (0.00000) RY*(20) C 5 s( 5.22%)p 4.97( 25.96%)d13.18( 68.82%) 138. (0.00000) RY*(21) C 5 s( 2.42%)p17.01( 41.23%)d23.25( 56.35%) 139. (0.00000) RY*(22) C 5 s( 1.01%)p 8.96( 9.08%)d88.74( 89.91%) 140. (0.00044) RY*( 1) H 6 s( 89.19%)p 0.12( 10.81%) -0.0039 0.9444 0.0090 0.3252 -0.0476 -0.0081 141. (0.00011) RY*( 2) H 6 s( 50.71%)p 0.97( 49.29%) 0.0026 -0.1071 0.7040 0.1934 -0.6744 0.0247 142. (0.00010) RY*( 3) H 6 s( 2.78%)p34.91( 97.22%) 0.0007 -0.0564 0.1571 0.1625 0.1845 -0.9548 143. (0.00006) RY*( 4) H 6 s( 49.26%)p 1.03( 50.74%) 144. (0.00002) RY*( 5) H 6 s( 8.08%)p11.38( 91.92%) 145. (0.00055) RY*( 1) H 7 s( 94.29%)p 0.06( 5.71%) -0.0041 0.9710 0.0065 0.1648 -0.1113 -0.1327 146. (0.00013) RY*( 2) H 7 s( 15.80%)p 5.33( 84.20%) 0.0004 -0.1010 0.3845 0.8466 -0.0260 0.3529 147. (0.00012) RY*( 3) H 7 s( 22.67%)p 3.41( 77.33%) 0.0010 -0.0250 0.4754 -0.3041 -0.8124 0.1446 148. (0.00006) RY*( 4) H 7 s( 62.65%)p 0.60( 37.35%) 149. (0.00003) RY*( 5) H 7 s( 4.62%)p20.62( 95.38%) 150. (0.00064) RY*( 1) H 8 s( 96.47%)p 0.04( 3.53%) -0.0036 0.9822 0.0017 0.1171 -0.1375 0.0519 151. (0.00014) RY*( 2) H 8 s( 30.48%)p 2.28( 69.52%) 0.0004 -0.0617 0.5486 0.5880 -0.1490 -0.5721 152. (0.00012) RY*( 3) H 8 s( 6.68%)p13.96( 93.32%) 0.0009 0.0644 0.2504 -0.7671 -0.3642 -0.4605 153. (0.00006) RY*( 4) H 8 s( 61.74%)p 0.62( 38.26%) 154. (0.00003) RY*( 5) H 8 s( 4.65%)p20.48( 95.35%) 155. (0.00127) RY*( 1) H 9 s( 98.09%)p 0.02( 1.91%) -0.0037 0.9904 0.0002 -0.0768 0.0857 0.0767 156. (0.00016) RY*( 2) H 9 s( 50.46%)p 0.98( 49.54%) 0.0012 -0.0216 0.7100 -0.1401 0.5240 -0.4486 157. (0.00012) RY*( 3) H 9 s( 11.74%)p 7.52( 88.26%) -0.0025 0.0511 0.3388 0.9059 -0.0018 0.2489 158. (0.00007) RY*( 4) H 9 s( 32.67%)p 2.06( 67.33%) 159. (0.00004) RY*( 5) H 9 s( 7.07%)p13.15( 92.93%) 160. (0.00086) RY*( 1) H 10 s( 94.76%)p 0.06( 5.24%) -0.0035 0.9735 0.0034 -0.1293 0.1867 0.0279 161. (0.00017) RY*( 2) H 10 s( 34.05%)p 1.94( 65.95%) -0.0013 0.0155 0.5834 0.6225 0.2734 0.4441 162. (0.00014) RY*( 3) H 10 s( 10.18%)p 8.83( 89.82%) 0.0039 -0.1255 0.2933 -0.7274 0.0547 0.6050 163. (0.00004) RY*( 4) H 10 s( 17.49%)p 4.72( 82.51%) 164. (0.00005) RY*( 5) H 10 s( 43.54%)p 1.30( 56.46%) 165. (0.00421) RY*( 1) C 11 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.47%) 0.0000 -0.0003 0.0063 -0.0015 0.0005 0.0212 -0.9761 -0.0322 0.0059 0.0003 0.0069 -0.0186 -0.0043 0.0012 -0.0134 0.0182 0.0023 -0.0012 -0.1240 0.0478 -0.1640 -0.0097 -0.0045 -0.0003 0.0004 -0.0014 0.0012 166. (0.00232) RY*( 2) C 11 s( 1.65%)p58.02( 95.63%)d 1.65( 2.73%) 0.0000 0.0064 0.1232 0.0343 -0.0093 -0.0001 0.0060 0.0199 0.0057 -0.0122 0.9299 -0.0056 0.0427 0.0114 -0.2981 -0.0100 0.0080 -0.0399 0.0149 0.0064 0.0107 0.0664 0.0627 0.0094 -0.0295 0.0161 -0.1255 167. (0.00117) RY*( 3) C 11 s( 47.35%)p 0.90( 42.62%)d 0.21( 10.02%) 0.0000 0.0137 0.6880 0.0018 -0.0008 -0.0007 0.0117 -0.0082 0.0066 0.0096 0.1458 0.0166 -0.0021 0.0198 0.6326 -0.0342 -0.0516 0.0695 -0.0377 0.0547 -0.0434 -0.0425 0.0049 -0.0068 0.0000 -0.2384 0.1743 168. (0.00043) RY*( 4) C 11 s( 0.01%)p99.99( 19.60%)d99.99( 80.39%) 0.0000 0.0022 0.0095 0.0037 0.0008 0.0120 -0.1222 0.3643 -0.1195 0.0066 -0.0039 0.0385 0.0227 0.0121 0.1201 -0.1062 -0.0773 -0.4801 0.1778 -0.6161 0.3064 0.1686 -0.0125 -0.1663 0.0852 -0.0593 -0.0356 169. (0.00030) RY*( 5) C 11 s( 0.66%)p74.93( 49.61%)d75.11( 49.73%) 0.0000 -0.0002 -0.0232 0.0780 -0.0004 -0.0174 -0.0383 -0.6925 0.0500 0.0011 0.0270 0.0586 0.0189 0.0080 0.0310 -0.0806 -0.0130 0.3408 -0.1493 -0.4912 0.3028 0.1506 -0.0235 -0.0173 0.0126 -0.0257 -0.0392 170. (0.00023) RY*( 6) C 11 s( 28.91%)p 1.58( 45.66%)d 0.88( 25.43%) -0.0000 -0.0071 0.4406 0.3081 0.0079 0.0007 0.0223 0.0041 -0.0120 0.0081 -0.2090 -0.2576 0.1280 -0.0158 -0.4372 -0.3268 0.1767 0.0323 -0.0441 0.0264 -0.0540 -0.0410 -0.1005 -0.4311 0.2066 -0.0331 -0.0791 171. (0.00020) RY*( 7) C 11 s( 10.08%)p 5.17( 52.09%)d 3.75( 37.83%) -0.0000 -0.0071 0.2136 0.2342 -0.0161 -0.0033 -0.0217 0.1599 -0.0287 -0.0191 -0.0909 0.5332 -0.0129 -0.0102 -0.2144 -0.1291 0.3718 0.0297 -0.0700 -0.1673 0.0643 -0.2453 -0.0114 0.4468 -0.2701 0.0213 0.0836 172. (0.00014) RY*( 8) C 11 s( 14.68%)p 4.56( 66.90%)d 1.25( 18.42%) 0.0000 -0.0036 0.0723 0.3763 0.0016 0.0007 -0.0058 -0.0225 -0.0399 -0.0069 -0.0340 -0.4943 0.1685 0.0063 0.0154 0.5672 0.2664 -0.0915 0.0832 -0.0770 0.0628 0.1548 -0.1517 0.3208 -0.0845 -0.0408 0.0167 173. (0.00011) RY*( 9) C 11 s( 16.55%)p 1.53( 25.38%)d 3.51( 58.07%) 0.0000 0.0045 -0.1061 0.3919 0.0267 0.0006 0.0128 0.0595 -0.0300 0.0237 0.0635 0.1697 -0.0734 0.0414 0.3638 -0.1827 0.2073 0.0366 -0.0296 0.1327 -0.1243 0.4223 -0.1306 -0.0979 0.0330 0.5499 -0.1923 174. (0.00007) RY*(10) C 11 s( 12.97%)p 3.52( 45.66%)d 3.19( 41.37%) 175. (0.00002) RY*(11) C 11 s( 0.59%)p64.98( 38.27%)d99.99( 61.14%) 176. (0.00003) RY*(12) C 11 s( 37.30%)p 0.37( 13.90%)d 1.31( 48.81%) 177. (0.00000) RY*(13) C 11 s( 1.87%)p40.45( 75.62%)d12.04( 22.51%) 178. (0.00000) RY*(14) C 11 s( 0.18%)p12.01( 2.16%)d99.99( 97.66%) 179. (0.00000) RY*(15) C 11 s( 99.45%)p 0.00( 0.18%)d 0.00( 0.37%) 180. (0.00000) RY*(16) C 11 s( 0.21%)p10.31( 2.15%)d99.99( 97.64%) 181. (0.00000) RY*(17) C 11 s( 0.31%)p99.99( 97.14%)d 8.37( 2.55%) 182. (0.00000) RY*(18) C 11 s( 3.96%)p 1.15( 4.54%)d23.11( 91.50%) 183. (0.00001) RY*(19) C 11 s( 3.17%)p17.51( 55.49%)d13.04( 41.34%) 184. (0.00000) RY*(20) C 11 s( 0.06%)p61.67( 3.84%)d99.99( 96.10%) 185. (0.00001) RY*(21) C 11 s( 8.52%)p 7.76( 66.05%)d 2.99( 25.44%) 186. (0.00000) RY*(22) C 11 s( 11.57%)p 0.22( 2.59%)d 7.42( 85.84%) 187. (0.00063) RY*( 1) H 12 s( 96.55%)p 0.04( 3.45%) -0.0035 0.9826 -0.0041 0.1416 -0.1014 -0.0647 188. (0.00011) RY*( 2) H 12 s( 23.91%)p 3.18( 76.09%) 0.0003 0.0056 0.4890 -0.5435 -0.6785 -0.0718 189. (0.00010) RY*( 3) H 12 s( 23.12%)p 3.33( 76.88%) 0.0022 0.0006 0.4808 -0.0192 0.4421 -0.7570 190. (0.00007) RY*( 4) H 12 s( 21.29%)p 3.70( 78.71%) 191. (0.00003) RY*( 5) H 12 s( 35.15%)p 1.84( 64.85%) 192. (0.00049) RY*( 1) H 13 s( 91.15%)p 0.10( 8.85%) -0.0039 0.9547 -0.0032 0.0262 0.0116 -0.2961 193. (0.00013) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) -0.0002 0.0137 -0.0066 -0.9989 0.0078 -0.0441 194. (0.00012) RY*( 3) H 13 s( 14.77%)p 5.77( 85.23%) 0.0025 -0.0825 0.3753 0.0030 -0.8717 -0.3041 195. (0.00005) RY*( 4) H 13 s( 59.23%)p 0.69( 40.77%) 196. (0.00002) RY*( 5) H 13 s( 34.85%)p 1.87( 65.15%) 197. (0.00075) RY*( 1) H 14 s( 97.48%)p 0.03( 2.52%) -0.0032 0.9873 -0.0041 -0.1370 -0.0749 -0.0294 198. (0.00011) RY*( 2) H 14 s( 34.57%)p 1.89( 65.43%) 0.0013 0.0309 0.5871 0.1009 0.4512 -0.6637 199. (0.00012) RY*( 3) H 14 s( 16.31%)p 5.13( 83.69%) -0.0012 -0.0004 0.4038 0.4429 -0.7923 -0.1141 200. (0.00007) RY*( 4) H 14 s( 26.96%)p 2.71( 73.04%) 201. (0.00004) RY*( 5) H 14 s( 24.70%)p 3.05( 75.30%) 202. (0.00293) RY*( 1) O 15 s( 14.37%)p 5.57( 80.07%)d 0.39( 5.56%) -0.0000 0.0106 0.3702 0.0808 -0.0029 0.0041 0.7064 0.1159 0.0061 -0.0070 0.1828 0.0226 -0.0135 0.0107 -0.5004 -0.0594 0.0072 0.1764 -0.0263 -0.0740 -0.0016 -0.0865 -0.0168 -0.0552 0.0023 0.0868 -0.0053 203. (0.00212) RY*( 2) O 15 s( 10.87%)p 7.86( 85.41%)d 0.34( 3.72%) 0.0000 0.0064 0.3291 -0.0157 -0.0076 0.0226 -0.3539 -0.1115 -0.0030 -0.0063 0.8449 0.0340 -0.0047 -0.0051 0.0207 -0.0027 0.0197 -0.0315 -0.0082 0.0413 -0.0041 -0.1053 -0.0156 -0.1032 -0.0113 -0.1106 0.0113 204. (0.00146) RY*( 3) O 15 s( 1.12%)p80.89( 90.91%)d 7.09( 7.97%) -0.0000 0.0059 0.0721 0.0774 -0.0019 -0.0059 -0.4972 -0.1704 -0.0091 -0.0133 -0.2153 -0.0930 -0.0351 -0.0110 -0.7532 -0.0937 -0.0107 -0.1157 0.0005 0.0816 -0.0065 -0.0540 -0.0132 0.0398 -0.0001 0.2343 -0.0008 205. (0.00054) RY*( 4) O 15 s( 70.72%)p 0.39( 27.59%)d 0.02( 1.69%) 0.0000 -0.0076 0.7251 -0.4258 -0.0018 0.0090 -0.0554 -0.2440 -0.0153 -0.0035 -0.3448 -0.1627 -0.0182 -0.0057 0.2405 -0.0969 -0.0018 0.0859 -0.0441 0.0421 -0.0127 0.0339 0.0090 -0.0543 0.0329 0.0173 0.0094 206. (0.00019) RY*( 5) O 15 s( 2.60%)p29.19( 75.86%)d 8.29( 21.54%) 0.0000 0.0069 0.1609 0.0047 0.0048 0.0078 -0.0831 0.7824 -0.0529 0.0023 -0.0321 -0.3417 -0.0201 -0.0044 0.0066 -0.1322 0.0297 -0.3253 0.0284 0.2862 -0.0253 0.0307 -0.0312 -0.1195 0.0063 -0.0940 0.0352 207. (0.00014) RY*( 6) O 15 s( 3.86%)p11.43( 44.10%)d13.48( 52.04%) 0.0000 -0.0042 0.1780 -0.0827 -0.0068 0.0067 -0.0093 0.2041 -0.0772 0.0008 0.0140 0.4856 -0.0402 0.0022 0.1102 0.3616 -0.1129 -0.2195 -0.0256 0.1677 -0.0397 -0.0978 0.0907 0.3064 -0.1484 0.5545 -0.0265 208. (0.00005) RY*( 7) O 15 s( 66.89%)p 0.12( 8.10%)d 0.37( 25.01%) 209. (0.00005) RY*( 8) O 15 s( 0.77%)p40.69( 31.30%)d88.30( 67.93%) 210. (0.00004) RY*( 9) O 15 s( 3.90%)p11.81( 46.01%)d12.85( 50.09%) 211. (0.00002) RY*(10) O 15 s( 0.88%)p17.29( 15.28%)d94.81( 83.83%) 212. (0.00001) RY*(11) O 15 s( 0.08%)p99.99( 78.98%)d99.99( 20.94%) 213. (0.00000) RY*(12) O 15 s( 0.85%)p99.99( 94.93%)d 4.99( 4.22%) 214. (0.00000) RY*(13) O 15 s( 1.02%)p95.21( 97.49%)d 1.46( 1.49%) 215. (0.00000) RY*(14) O 15 s( 0.21%)p 5.15( 1.10%)d99.99( 98.69%) 216. (0.00000) RY*(15) O 15 s( 0.80%)p99.99( 97.57%)d 2.03( 1.63%) 217. (0.00000) RY*(16) O 15 s( 0.06%)p 7.16( 0.46%)d99.99( 99.48%) 218. (0.00000) RY*(17) O 15 s( 11.64%)p 0.66( 7.66%)d 6.93( 80.70%) 219. (0.00000) RY*(18) O 15 s( 0.96%)p 0.68( 0.65%)d99.99( 98.39%) 220. (0.00000) RY*(19) O 15 s( 7.90%)p 1.90( 15.01%)d 9.75( 77.08%) 221. (0.00000) RY*(20) O 15 s( 0.27%)p 2.29( 0.63%)d99.99( 99.10%) 222. (0.00000) RY*(21) O 15 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 223. (0.00000) RY*(22) O 15 s( 0.28%)p 4.01( 1.12%)d99.99( 98.60%) 224. (0.00102) RY*( 1) H 16 s( 13.88%)p 6.20( 86.12%) -0.0103 0.3723 -0.0101 -0.7479 0.5268 0.1559 225. (0.00088) RY*( 2) H 16 s( 82.86%)p 0.21( 17.14%) -0.0051 0.9098 -0.0281 0.2019 -0.3612 0.0142 226. (0.00044) RY*( 3) H 16 s( 30.27%)p 2.30( 69.73%) 0.0080 0.1307 0.5344 0.1361 0.3342 -0.7530 227. (0.00026) RY*( 4) H 16 s( 68.98%)p 0.45( 31.02%) 0.0023 -0.0251 0.8302 0.0259 -0.0918 0.5487 228. (0.00001) RY*( 5) H 16 s( 4.16%)p23.07( 95.84%) 229. (0.00098) RY*( 1) H 17 s( 3.41%)p28.32( 96.59%) 0.0059 0.1846 0.0006 0.8300 -0.5136 -0.1150 230. (0.00056) RY*( 2) H 17 s( 75.89%)p 0.32( 24.11%) -0.0081 0.8506 -0.1879 -0.2857 -0.2296 0.3268 231. (0.00044) RY*( 3) H 17 s( 44.59%)p 1.24( 55.41%) 0.0056 0.4849 0.4591 0.1978 0.5870 -0.4128 232. (0.00020) RY*( 4) H 17 s( 72.44%)p 0.38( 27.56%) 0.0042 -0.0614 0.8489 -0.2479 -0.4478 0.1166 233. (0.00002) RY*( 5) H 17 s( 3.81%)p25.27( 96.19%) 234. (0.00126) RY*( 1) H 18 s( 97.89%)p 0.02( 2.11%) -0.0038 0.9894 0.0006 0.0861 0.0949 0.0681 235. (0.00016) RY*( 2) H 18 s( 45.58%)p 1.19( 54.42%) 0.0005 -0.0284 0.6745 0.0762 0.5616 -0.4722 236. (0.00012) RY*( 3) H 18 s( 5.58%)p16.92( 94.42%) -0.0037 0.0502 0.2308 -0.9206 0.0983 0.2950 237. (0.00006) RY*( 4) H 18 s( 38.03%)p 1.63( 61.97%) 238. (0.00004) RY*( 5) H 18 s( 12.94%)p 6.73( 87.06%) 239. (0.00098) RY*( 1) H 19 s( 96.49%)p 0.04( 3.51%) -0.0034 0.9823 0.0046 0.0856 0.1639 0.0307 240. (0.00017) RY*( 2) H 19 s( 33.73%)p 1.96( 66.27%) 0.0003 -0.0138 0.5806 -0.5716 0.2684 0.5137 241. (0.00015) RY*( 3) H 19 s( 7.74%)p11.92( 92.26%) 0.0026 -0.1098 0.2556 0.7952 0.1385 0.5207 242. (0.00004) RY*( 4) H 19 s( 21.43%)p 3.67( 78.57%) 243. (0.00004) RY*( 5) H 19 s( 40.63%)p 1.46( 59.37%) 244. (0.00042) RY*( 1) H 20 s( 88.34%)p 0.13( 11.66%) -0.0038 0.9399 0.0018 -0.3341 -0.0596 -0.0371 245. (0.00012) RY*( 2) H 20 s( 3.08%)p31.50( 96.92%) 0.0004 0.0357 0.1717 0.0583 -0.3333 0.9245 246. (0.00010) RY*( 3) H 20 s( 39.96%)p 1.50( 60.04%) 247. (0.00006) RY*( 4) H 20 s( 58.72%)p 0.70( 41.28%) 248. (0.00002) RY*( 5) H 20 s( 9.92%)p 9.08( 90.08%) 249. (0.00094) RY*( 1) H 21 s( 98.82%)p 0.01( 1.18%) -0.0028 0.9941 -0.0003 0.0053 -0.1014 0.0383 250. (0.00013) RY*( 2) H 21 s( 28.02%)p 2.57( 71.98%) 0.0021 -0.0206 0.5289 0.0049 -0.4702 -0.7062 251. (0.00013) RY*( 3) H 21 s( 1.10%)p90.08( 98.90%) -0.0051 0.0197 0.1028 -0.9853 0.1336 -0.0194 252. (0.00008) RY*( 4) H 21 s( 67.94%)p 0.47( 32.06%) 253. (0.00004) RY*( 5) H 21 s( 4.15%)p23.08( 95.85%) 254. (0.00057) RY*( 1) H 22 s( 95.47%)p 0.05( 4.53%) -0.0039 0.9771 0.0052 -0.1253 -0.1345 -0.1074 255. (0.00013) RY*( 2) H 22 s( 10.61%)p 8.43( 89.39%) -0.0004 -0.0827 0.3150 -0.8977 0.0108 0.2966 256. (0.00011) RY*( 3) H 22 s( 23.82%)p 3.20( 76.18%) 0.0009 -0.0500 0.4855 0.2532 -0.7920 0.2654 257. (0.00006) RY*( 4) H 22 s( 66.37%)p 0.51( 33.63%) 258. (0.00003) RY*( 5) H 22 s( 3.76%)p25.61( 96.24%) 259. (0.00697) BD*( 1) C 1 - C 2 ( 52.20%) 0.7225* C 1 s( 28.97%)p 2.45( 70.94%)d 0.00( 0.09%) 0.0003 0.5379 0.0186 -0.0022 0.0000 -0.7477 0.0051 0.0150 0.0034 -0.3808 0.0204 0.0044 -0.0016 -0.0684 0.0047 0.0010 -0.0004 0.0183 0.0008 0.0046 -0.0007 0.0017 0.0004 0.0163 -0.0009 -0.0164 0.0015 ( 47.80%) -0.6914* C 2 s( 28.86%)p 2.46( 71.06%)d 0.00( 0.08%) -0.0000 0.5368 0.0208 -0.0023 0.0004 0.7261 -0.0209 -0.0074 -0.0022 0.4209 0.0202 -0.0073 -0.0006 0.0721 0.0096 -0.0014 -0.0005 0.0209 0.0030 0.0046 0.0009 0.0053 -0.0023 0.0027 0.0043 -0.0164 0.0015 260. (0.00440) BD*( 1) C 1 - H 20 ( 37.98%) 0.6163* C 1 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.10%) 0.0001 -0.4859 0.0022 -0.0035 -0.0003 -0.6482 0.0001 -0.0077 -0.0007 0.5545 0.0182 0.0031 0.0007 0.1867 0.0061 0.0015 0.0000 0.0227 0.0038 0.0102 -0.0006 -0.0099 0.0015 0.0009 -0.0020 0.0148 -0.0014 ( 62.02%) -0.7875* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0002 -0.0002 0.0127 -0.0084 -0.0034 261. (0.00804) BD*( 1) C 1 - H 21 ( 40.74%) 0.6383* C 1 s( 23.27%)p 3.29( 76.62%)d 0.00( 0.11%) -0.0000 -0.4823 0.0071 0.0013 0.0002 -0.0544 0.0271 -0.0018 0.0003 -0.6731 0.0008 -0.0011 -0.0002 0.5563 0.0017 -0.0001 0.0007 0.0024 -0.0033 -0.0054 0.0065 0.0289 0.0004 0.0134 0.0029 -0.0027 -0.0015 ( 59.26%) -0.7698* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0013 -0.0000 0.0070 0.0118 -0.0107 262. (0.00694) BD*( 1) C 1 - H 22 ( 39.14%) 0.6257* C 1 s( 24.14%)p 3.14( 75.76%)d 0.00( 0.10%) 0.0000 -0.4913 0.0067 0.0004 0.0001 -0.1242 0.0186 -0.0036 -0.0010 -0.3039 0.0014 -0.0002 0.0006 -0.8059 -0.0044 -0.0014 -0.0012 -0.0018 0.0005 -0.0005 -0.0051 -0.0183 -0.0002 0.0026 0.0004 -0.0258 -0.0012 ( 60.86%) -0.7801* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0001 0.0054 0.0055 0.0147 263. (0.03001) BD*( 1) C 2 - C 3 ( 50.91%) 0.7135* C 2 s( 29.01%)p 2.44( 70.80%)d 0.01( 0.19%) 0.0003 0.5385 0.0107 -0.0015 -0.0005 -0.6836 0.0063 0.0102 0.0055 0.4685 -0.0070 -0.0052 0.0008 0.1449 0.0068 -0.0024 -0.0008 -0.0328 0.0004 -0.0128 0.0012 0.0074 -0.0012 0.0124 0.0002 -0.0210 0.0031 ( 49.09%) -0.7007* C 3 s( 31.02%)p 2.22( 68.92%)d 0.00( 0.06%) 0.0001 0.5569 -0.0019 0.0008 0.0002 0.7078 0.0025 -0.0039 0.0008 -0.3988 0.0093 0.0007 -0.0019 -0.1707 0.0002 0.0000 0.0017 -0.0164 -0.0041 -0.0073 0.0001 0.0053 0.0026 0.0106 0.0012 -0.0107 -0.0037 264. (0.01558) BD*( 1) C 2 - H 18 ( 38.92%) 0.6238* C 2 s( 21.73%)p 3.60( 78.15%)d 0.01( 0.12%) -0.0003 0.4659 -0.0149 0.0019 -0.0000 -0.0538 -0.0163 0.0026 0.0021 -0.3632 0.0100 -0.0028 -0.0003 -0.8037 -0.0169 -0.0071 -0.0029 0.0020 0.0013 0.0127 -0.0019 0.0167 0.0046 0.0003 -0.0051 0.0263 0.0026 ( 61.08%) -0.7816* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0002 0.0011 0.0094 0.0126 265. (0.01501) BD*( 1) C 2 - H 19 ( 37.87%) 0.6154* C 2 s( 20.42%)p 3.89( 79.45%)d 0.01( 0.14%) -0.0004 0.4516 -0.0153 0.0024 0.0001 0.0064 -0.0131 0.0016 0.0017 -0.6845 0.0036 -0.0066 -0.0024 0.5705 0.0143 0.0044 0.0023 0.0056 -0.0004 -0.0085 0.0024 -0.0313 -0.0017 -0.0121 -0.0050 0.0106 -0.0007 ( 62.13%) -0.7882* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0015 0.0002 -0.0002 0.0136 -0.0081 266. (0.02898) BD*( 1) C 3 - C 4 ( 48.81%) 0.6986* C 3 s( 31.15%)p 2.21( 68.79%)d 0.00( 0.06%) -0.0001 -0.5581 0.0002 -0.0002 -0.0002 0.7055 0.0062 -0.0037 0.0012 0.3857 -0.0060 -0.0024 0.0016 0.2034 0.0002 0.0003 -0.0022 -0.0154 -0.0030 -0.0095 -0.0025 -0.0054 -0.0022 -0.0107 -0.0014 0.0094 0.0034 ( 51.19%) -0.7155* C 4 s( 28.93%)p 2.45( 70.88%)d 0.01( 0.20%) -0.0004 -0.5377 -0.0112 0.0012 0.0005 -0.6866 0.0082 0.0108 0.0052 -0.4488 0.0073 0.0044 -0.0014 -0.1888 -0.0029 0.0028 0.0007 -0.0324 0.0007 -0.0155 0.0009 -0.0091 0.0013 -0.0144 -0.0001 0.0192 -0.0025 267. (0.02407) BD*( 1) C 3 - C 11 ( 48.85%) 0.6989* C 3 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) -0.0001 -0.5527 -0.0081 0.0009 -0.0003 0.0115 -0.0006 0.0004 0.0005 -0.4517 0.0030 -0.0022 0.0019 -0.6997 0.0114 0.0038 -0.0015 -0.0001 0.0002 0.0001 -0.0010 -0.0184 -0.0016 0.0071 0.0007 -0.0119 -0.0009 ( 51.15%) -0.7152* C 11 s( 30.46%)p 2.27( 69.28%)d 0.01( 0.26%) -0.0004 -0.5517 -0.0148 0.0027 -0.0001 -0.0194 0.0015 0.0004 -0.0000 0.4169 0.0001 -0.0096 -0.0016 0.7198 -0.0163 -0.0119 -0.0009 0.0004 0.0003 0.0029 -0.0006 -0.0376 0.0012 0.0129 -0.0011 -0.0312 0.0018 268. (0.18247) BD*( 1) C 3 - O 15 ( 81.21%) 0.9012* C 3 s( 7.26%)p12.76( 92.59%)d 0.02( 0.15%) -0.0001 0.2692 -0.0107 0.0018 -0.0021 0.0219 0.0183 0.0004 -0.0000 0.6973 0.0046 -0.0148 -0.0024 -0.6619 -0.0201 0.0106 0.0024 0.0023 0.0051 -0.0031 -0.0085 -0.0324 0.0039 -0.0142 0.0088 0.0078 0.0025 ( 18.79%) -0.4335* O 15 s( 29.68%)p 2.37( 70.29%)d 0.00( 0.03%) 0.0000 0.5446 -0.0081 -0.0104 -0.0001 0.0346 -0.0041 -0.0046 -0.0019 -0.6320 -0.0094 0.0115 0.0006 0.5494 0.0117 -0.0068 0.0011 -0.0081 0.0004 0.0108 -0.0013 -0.0031 0.0003 -0.0072 0.0008 -0.0055 0.0003 269. (0.00674) BD*( 1) C 4 - C 5 ( 47.28%) 0.6876* C 4 s( 29.33%)p 2.41( 70.60%)d 0.00( 0.07%) 0.0000 -0.5412 -0.0204 0.0031 -0.0004 0.7229 -0.0195 -0.0076 -0.0017 -0.4133 -0.0199 0.0070 0.0004 -0.1075 -0.0110 0.0019 0.0005 0.0195 0.0031 0.0058 0.0013 -0.0072 0.0026 -0.0030 -0.0040 0.0144 -0.0007 ( 52.72%) -0.7261* C 5 s( 28.67%)p 2.48( 71.23%)d 0.00( 0.09%) -0.0002 -0.5351 -0.0199 0.0022 0.0001 -0.7454 0.0045 -0.0150 0.0033 0.3823 -0.0193 0.0056 0.0012 0.0995 -0.0074 0.0014 0.0007 0.0193 0.0002 0.0052 -0.0002 -0.0033 0.0004 -0.0157 0.0007 0.0159 -0.0016 270. (0.01606) BD*( 1) C 4 - H 9 ( 39.17%) 0.6259* C 4 s( 21.41%)p 3.66( 78.46%)d 0.01( 0.13%) -0.0003 0.4625 -0.0150 0.0018 -0.0001 0.0573 0.0184 -0.0021 -0.0018 -0.2880 0.0125 -0.0018 0.0001 -0.8352 -0.0147 -0.0072 -0.0025 -0.0005 -0.0018 -0.0155 0.0027 0.0125 0.0046 0.0014 -0.0047 0.0283 0.0036 ( 60.83%) -0.7799* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0019 0.0002 -0.0010 0.0085 0.0131 271. (0.01410) BD*( 1) C 4 - H 10 ( 37.92%) 0.6158* C 4 s( 20.35%)p 3.91( 79.51%)d 0.01( 0.14%) -0.0004 0.4508 -0.0152 0.0030 0.0002 -0.0087 0.0149 -0.0017 -0.0020 -0.7361 0.0005 -0.0075 -0.0021 0.5026 0.0155 0.0042 0.0023 -0.0084 0.0015 0.0094 -0.0031 -0.0308 -0.0015 -0.0158 -0.0052 0.0049 -0.0008 ( 62.08%) -0.7879* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0012 0.0000 0.0006 0.0142 -0.0068 272. (0.00402) BD*( 1) C 5 - H 6 ( 38.45%) 0.6201* C 5 s( 23.56%)p 3.24( 76.34%)d 0.00( 0.10%) 0.0001 -0.4854 0.0029 -0.0030 -0.0003 0.6482 -0.0033 -0.0068 0.0004 0.5121 0.0162 -0.0028 0.0004 0.2840 0.0076 -0.0023 0.0005 -0.0214 -0.0031 -0.0125 -0.0008 -0.0141 0.0023 -0.0003 -0.0021 0.0117 -0.0015 ( 61.55%) -0.7846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0001 -0.0002 -0.0131 -0.0080 -0.0045 273. (0.00654) BD*( 1) C 5 - H 7 ( 39.32%) 0.6270* C 5 s( 23.94%)p 3.17( 75.96%)d 0.00( 0.10%) 0.0000 -0.4893 0.0060 0.0006 0.0001 0.1453 -0.0187 -0.0026 0.0009 -0.1816 0.0043 -0.0007 0.0008 -0.8397 -0.0060 0.0019 -0.0012 0.0016 -0.0010 0.0020 0.0048 -0.0104 -0.0002 -0.0005 0.0008 -0.0297 -0.0006 ( 60.68%) -0.7790* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 -0.0058 0.0036 0.0151 274. (0.00672) BD*( 1) C 5 - H 8 ( 39.55%) 0.6289* C 5 s( 23.82%)p 3.19( 76.07%)d 0.00( 0.11%) 0.0000 -0.4880 0.0078 0.0006 0.0000 0.0269 -0.0212 -0.0018 0.0006 -0.7461 0.0013 0.0014 -0.0002 0.4504 0.0053 -0.0012 0.0011 -0.0041 0.0029 0.0045 -0.0043 0.0261 -0.0001 0.0172 0.0031 0.0033 -0.0006 ( 60.45%) -0.7775* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0033 0.0139 -0.0077 275. (0.00602) BD*( 1) C 11 - H 12 ( 37.90%) 0.6156* C 11 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) -0.0002 0.4889 -0.0026 0.0011 0.0000 -0.6939 -0.0132 0.0001 0.0000 0.5244 -0.0043 0.0052 0.0008 0.0509 -0.0196 0.0038 0.0004 -0.0257 -0.0049 0.0071 -0.0034 -0.0036 0.0003 0.0141 0.0001 -0.0145 -0.0038 ( 62.10%) -0.7880* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 0.0116 -0.0085 -0.0022 276. (0.00463) BD*( 1) C 11 - H 13 ( 37.69%) 0.6139* C 11 s( 21.99%)p 3.54( 77.87%)d 0.01( 0.15%) 0.0003 -0.4689 0.0063 -0.0016 -0.0000 0.0423 -0.0003 -0.0001 0.0002 0.5594 0.0195 0.0021 0.0005 -0.6807 0.0149 -0.0059 -0.0004 -0.0019 -0.0003 -0.0001 0.0013 0.0301 0.0050 0.0227 -0.0015 0.0001 -0.0039 ( 62.31%) -0.7894* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0000 -0.0002 -0.0004 -0.0074 0.0127 277. (0.00668) BD*( 1) C 11 - H 14 ( 38.64%) 0.6216* C 11 s( 23.59%)p 3.23( 76.28%)d 0.01( 0.13%) 0.0002 -0.4857 0.0027 0.0002 0.0002 -0.7173 -0.0143 0.0009 0.0000 -0.4855 0.0047 -0.0048 -0.0008 -0.1089 0.0229 -0.0032 0.0001 -0.0254 -0.0044 0.0049 -0.0050 0.0016 -0.0009 -0.0187 0.0002 0.0148 0.0037 ( 61.36%) -0.7833* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0003 0.0117 0.0073 0.0045 278. (0.00448) BD*( 1) O 15 - H 16 ( 23.13%) 0.4810* O 15 s( 23.92%)p 3.18( 76.00%)d 0.00( 0.08%) 0.0001 -0.4890 0.0026 -0.0072 0.0001 -0.7028 0.0089 -0.0005 0.0003 -0.5118 0.0195 -0.0067 -0.0004 -0.0599 0.0060 -0.0008 -0.0022 -0.0188 -0.0032 0.0045 -0.0007 0.0030 -0.0003 -0.0181 0.0000 0.0102 0.0034 ( 76.87%) -0.8767* H 16 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0029 0.0007 0.0301 0.0237 0.0054 279. (0.00332) BD*( 1) O 15 - H 17 ( 23.28%) 0.4824* O 15 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.08%) -0.0001 0.4882 -0.0039 0.0081 -0.0001 -0.0547 0.0135 -0.0019 -0.0022 -0.2944 0.0021 -0.0018 -0.0008 -0.8189 0.0178 -0.0064 0.0006 -0.0005 -0.0010 -0.0117 0.0016 0.0152 0.0020 -0.0030 -0.0002 0.0209 0.0038 ( 76.72%) -0.8759* H 17 s( 99.86%)p 0.00( 0.14%) 0.9993 0.0012 -0.0011 0.0057 0.0131 0.0351 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 95.0 208.6 94.5 206.3 2.4 84.4 31.9 3.3 3. BD ( 1) C 1 - H 21 129.8 83.1 129.6 87.6 3.5 -- -- -- 4. BD ( 1) C 1 - H 22 22.3 64.9 21.6 70.0 2.0 -- -- -- 5. BD ( 1) C 2 - C 3 78.7 148.6 79.5 145.4 3.3 101.8 331.1 2.5 6. BD ( 1) C 2 - H 18 154.5 259.2 156.4 259.6 2.0 -- -- -- 8. BD ( 1) C 3 - C 4 104.0 210.3 104.1 208.1 2.1 76.7 33.5 3.2 9. BD ( 1) C 3 - C 11 32.1 92.0 33.2 91.5 1.2 149.5 272.5 1.7 10. BD ( 1) C 3 - O 15 132.5 90.5 134.3 86.6 3.3 48.6 272.2 1.6 11. BD ( 1) C 4 - C 5 82.7 151.5 81.9 148.5 3.1 96.4 333.8 2.4 12. BD ( 1) C 4 - H 9 159.4 284.2 161.6 284.5 2.2 -- -- -- 13. BD ( 1) C 4 - H 10 55.2 271.5 54.9 270.2 1.1 -- -- -- 14. BD ( 1) C 5 - H 6 108.9 218.4 109.3 219.5 1.1 -- -- -- 15. BD ( 1) C 5 - H 7 15.8 131.8 14.4 125.2 2.3 -- -- -- 16. BD ( 1) C 5 - H 8 121.1 93.0 121.5 90.3 2.3 -- -- -- 19. BD ( 1) C 11 - H 14 82.4 33.4 84.2 33.7 1.8 -- -- -- 20. BD ( 1) O 15 - H 16 85.8 34.5 86.2 35.7 1.2 -- -- -- 29. LP ( 1) O 15 -- -- 80.1 144.5 -- -- -- -- 268. BD*( 1) C 3 - O 15 132.5 90.5 134.3 86.6 3.3 48.6 272.2 1.6 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 / 74. RY*( 1) C 3 1.36 1.37 0.039 1. BD ( 1) C 1 - C 2 /263. BD*( 1) C 2 - C 3 1.18 0.99 0.031 1. BD ( 1) C 1 - C 2 /265. BD*( 1) C 2 - H 19 0.65 1.00 0.023 1. BD ( 1) C 1 - C 2 /266. BD*( 1) C 3 - C 4 2.72 0.99 0.047 2. BD ( 1) C 1 - H 20 /263. BD*( 1) C 2 - C 3 4.09 0.86 0.053 3. BD ( 1) C 1 - H 21 /265. BD*( 1) C 2 - H 19 2.57 0.88 0.043 4. BD ( 1) C 1 - H 22 / 53. RY*( 2) C 2 0.63 1.46 0.027 4. BD ( 1) C 1 - H 22 /264. BD*( 1) C 2 - H 18 2.69 0.88 0.043 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 0.86 1.44 0.032 5. BD ( 1) C 2 - C 3 / 96. RY*( 1) C 4 1.44 1.54 0.042 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 4 0.55 1.46 0.025 5. BD ( 1) C 2 - C 3 /165. RY*( 1) C 11 1.18 1.44 0.037 5. BD ( 1) C 2 - C 3 /203. RY*( 2) O 15 0.51 1.47 0.025 5. BD ( 1) C 2 - C 3 /259. BD*( 1) C 1 - C 2 1.01 1.05 0.029 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 1 - H 20 0.63 1.09 0.024 5. BD ( 1) C 2 - C 3 /264. BD*( 1) C 2 - H 18 0.51 1.06 0.021 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 3 - C 4 0.60 1.05 0.022 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 3 - C 11 0.54 1.05 0.021 5. BD ( 1) C 2 - C 3 /268. BD*( 1) C 3 - O 15 1.09 0.66 0.025 5. BD ( 1) C 2 - C 3 /269. BD*( 1) C 4 - C 5 2.07 1.06 0.042 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 11 - H 12 1.53 1.08 0.036 6. BD ( 1) C 2 - H 18 / 75. RY*( 2) C 3 0.84 1.30 0.030 6. BD ( 1) C 2 - H 18 /262. BD*( 1) C 1 - H 22 2.57 0.92 0.044 6. BD ( 1) C 2 - H 18 /267. BD*( 1) C 3 - C 11 5.27 0.88 0.061 6. BD ( 1) C 2 - H 18 /268. BD*( 1) C 3 - O 15 0.82 0.49 0.019 7. BD ( 1) C 2 - H 19 / 74. RY*( 1) C 3 0.59 1.25 0.025 7. BD ( 1) C 2 - H 19 / 75. RY*( 2) C 3 0.79 1.29 0.029 7. BD ( 1) C 2 - H 19 /261. BD*( 1) C 1 - H 21 2.95 0.88 0.046 7. BD ( 1) C 2 - H 19 /268. BD*( 1) C 3 - O 15 12.15 0.48 0.070 8. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 1.55 1.52 0.044 8. BD ( 1) C 3 - C 4 /118. RY*( 1) C 5 0.88 1.48 0.032 8. BD ( 1) C 3 - C 4 /165. RY*( 1) C 11 1.15 1.44 0.036 8. BD ( 1) C 3 - C 4 /202. RY*( 1) O 15 0.53 1.45 0.025 8. BD ( 1) C 3 - C 4 /259. BD*( 1) C 1 - C 2 2.11 1.04 0.042 8. BD ( 1) C 3 - C 4 /263. BD*( 1) C 2 - C 3 0.60 1.04 0.022 8. BD ( 1) C 3 - C 4 /267. BD*( 1) C 3 - C 11 0.65 1.04 0.023 8. BD ( 1) C 3 - C 4 /268. BD*( 1) C 3 - O 15 0.85 0.66 0.022 8. BD ( 1) C 3 - C 4 /269. BD*( 1) C 4 - C 5 1.01 1.06 0.029 8. BD ( 1) C 3 - C 4 /272. BD*( 1) C 5 - H 6 0.58 1.10 0.023 8. BD ( 1) C 3 - C 4 /277. BD*( 1) C 11 - H 14 1.63 1.07 0.037 8. BD ( 1) C 3 - C 4 /278. BD*( 1) O 15 - H 16 0.51 1.00 0.020 9. BD ( 1) C 3 - C 11 / 52. RY*( 1) C 2 1.71 1.54 0.046 9. BD ( 1) C 3 - C 11 / 74. RY*( 1) C 3 0.58 1.44 0.026 9. BD ( 1) C 3 - C 11 / 96. RY*( 1) C 4 1.71 1.55 0.046 9. BD ( 1) C 3 - C 11 /263. BD*( 1) C 2 - C 3 0.55 1.05 0.022 9. BD ( 1) C 3 - C 11 /264. BD*( 1) C 2 - H 18 1.61 1.07 0.037 9. BD ( 1) C 3 - C 11 /266. BD*( 1) C 3 - C 4 0.65 1.06 0.023 9. BD ( 1) C 3 - C 11 /268. BD*( 1) C 3 - O 15 1.03 0.67 0.024 9. BD ( 1) C 3 - C 11 /270. BD*( 1) C 4 - H 9 1.61 1.07 0.037 9. BD ( 1) C 3 - C 11 /275. BD*( 1) C 11 - H 12 0.68 1.09 0.024 9. BD ( 1) C 3 - C 11 /277. BD*( 1) C 11 - H 14 0.65 1.08 0.024 9. BD ( 1) C 3 - C 11 /279. BD*( 1) O 15 - H 17 0.57 1.01 0.021 10. BD ( 1) C 3 - O 15 /226. RY*( 3) H 16 0.50 2.63 0.032 10. BD ( 1) C 3 - O 15 /231. RY*( 3) H 17 0.59 2.59 0.035 10. BD ( 1) C 3 - O 15 /265. BD*( 1) C 2 - H 19 1.67 1.12 0.039 10. BD ( 1) C 3 - O 15 /271. BD*( 1) C 4 - H 10 1.75 1.12 0.040 10. BD ( 1) C 3 - O 15 /276. BD*( 1) C 11 - H 13 1.82 1.12 0.040 11. BD ( 1) C 4 - C 5 / 74. RY*( 1) C 3 1.36 1.36 0.038 11. BD ( 1) C 4 - C 5 /263. BD*( 1) C 2 - C 3 2.82 0.98 0.047 11. BD ( 1) C 4 - C 5 /266. BD*( 1) C 3 - C 4 1.26 0.98 0.032 11. BD ( 1) C 4 - C 5 /270. BD*( 1) C 4 - H 9 0.53 0.99 0.020 11. BD ( 1) C 4 - C 5 /271. BD*( 1) C 4 - H 10 0.68 0.99 0.023 12. BD ( 1) C 4 - H 9 / 75. RY*( 2) C 3 1.10 1.30 0.034 12. BD ( 1) C 4 - H 9 /267. BD*( 1) C 3 - C 11 5.24 0.87 0.060 12. BD ( 1) C 4 - H 9 /268. BD*( 1) C 3 - O 15 1.36 0.49 0.024 12. BD ( 1) C 4 - H 9 /273. BD*( 1) C 5 - H 7 2.43 0.92 0.043 13. BD ( 1) C 4 - H 10 / 75. RY*( 2) C 3 0.83 1.29 0.030 13. BD ( 1) C 4 - H 10 /119. RY*( 2) C 5 0.51 1.45 0.025 13. BD ( 1) C 4 - H 10 /268. BD*( 1) C 3 - O 15 11.77 0.48 0.069 13. BD ( 1) C 4 - H 10 /274. BD*( 1) C 5 - H 8 2.63 0.91 0.044 14. BD ( 1) C 5 - H 6 /266. BD*( 1) C 3 - C 4 4.17 0.85 0.053 15. BD ( 1) C 5 - H 7 / 97. RY*( 2) C 4 0.63 1.27 0.025 15. BD ( 1) C 5 - H 7 /270. BD*( 1) C 4 - H 9 2.83 0.86 0.044 16. BD ( 1) C 5 - H 8 /271. BD*( 1) C 4 - H 10 2.72 0.87 0.043 17. BD ( 1) C 11 - H 12 / 74. RY*( 1) C 3 0.76 1.26 0.028 17. BD ( 1) C 11 - H 12 /263. BD*( 1) C 2 - C 3 4.90 0.88 0.059 17. BD ( 1) C 11 - H 12 /268. BD*( 1) C 3 - O 15 1.00 0.50 0.021 18. BD ( 1) C 11 - H 13 / 74. RY*( 1) C 3 1.29 1.26 0.036 18. BD ( 1) C 11 - H 13 /268. BD*( 1) C 3 - O 15 11.20 0.49 0.069 19. BD ( 1) C 11 - H 14 / 74. RY*( 1) C 3 1.10 1.27 0.033 19. BD ( 1) C 11 - H 14 /266. BD*( 1) C 3 - C 4 4.87 0.89 0.059 19. BD ( 1) C 11 - H 14 /268. BD*( 1) C 3 - O 15 0.78 0.50 0.018 20. BD ( 1) O 15 - H 16 / 75. RY*( 2) C 3 1.34 1.64 0.042 20. BD ( 1) O 15 - H 16 /230. RY*( 2) H 17 0.66 2.66 0.038 21. BD ( 1) O 15 - H 17 / 74. RY*( 1) C 3 1.43 1.60 0.043 21. BD ( 1) O 15 - H 17 / 77. RY*( 4) C 3 0.61 1.57 0.028 21. BD ( 1) O 15 - H 17 /267. BD*( 1) C 3 - C 11 0.52 1.22 0.022 22. CR ( 1) C 1 / 54. RY*( 3) C 2 0.55 11.42 0.071 22. CR ( 1) C 1 /244. RY*( 1) H 20 0.52 11.11 0.068 22. CR ( 1) C 1 /254. RY*( 1) H 22 0.50 10.96 0.066 23. CR ( 1) C 2 / 74. RY*( 1) C 3 1.35 10.79 0.108 23. CR ( 1) C 2 / 75. RY*( 2) C 3 1.50 10.84 0.114 23. CR ( 1) C 2 /267. BD*( 1) C 3 - C 11 0.55 10.42 0.068 24. CR ( 1) C 3 /167. RY*( 3) C 11 0.62 11.41 0.075 24. CR ( 1) C 3 /268. BD*( 1) C 3 - O 15 2.62 10.15 0.153 25. CR ( 1) C 4 / 75. RY*( 2) C 3 1.97 10.84 0.130 25. CR ( 1) C 4 /267. BD*( 1) C 3 - C 11 0.56 10.41 0.069 27. CR ( 1) C 11 / 74. RY*( 1) C 3 2.71 10.78 0.153 27. CR ( 1) C 11 /187. RY*( 1) H 12 0.60 11.11 0.073 27. CR ( 1) C 11 /192. RY*( 1) H 13 0.65 11.31 0.076 27. CR ( 1) C 11 /197. RY*( 1) H 14 0.51 10.99 0.067 28. CR ( 1) O 15 /225. RY*( 2) H 16 0.61 20.45 0.099 28. CR ( 1) O 15 /230. RY*( 2) H 17 0.76 20.87 0.112 29. LP ( 1) O 15 /224. RY*( 1) H 16 0.69 2.33 0.036 29. LP ( 1) O 15 /225. RY*( 2) H 16 0.55 1.96 0.029 29. LP ( 1) O 15 /229. RY*( 1) H 17 1.28 2.33 0.049 29. LP ( 1) O 15 /263. BD*( 1) C 2 - C 3 1.33 0.93 0.032 268. BD*( 1) C 3 - O 15 /202. RY*( 1) O 15 0.80 0.80 0.074 268. BD*( 1) C 3 - O 15 /265. BD*( 1) C 2 - H 19 0.66 0.39 0.046 268. BD*( 1) C 3 - O 15 /271. BD*( 1) C 4 - H 10 0.57 0.40 0.043 268. BD*( 1) C 3 - O 15 /276. BD*( 1) C 11 - H 13 0.59 0.40 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H15O) 1. BD ( 1) C 1 - C 2 1.98633 -0.77902 266(v),74(v),263(g),265(g) 2. BD ( 1) C 1 - H 20 1.98429 -0.64741 263(v) 3. BD ( 1) C 1 - H 21 1.98747 -0.66279 265(v) 4. BD ( 1) C 1 - H 22 1.98820 -0.65658 264(v),53(v) 5. BD ( 1) C 2 - C 3 1.97749 -0.83376 269(v),275(v),96(v),165(v) 268(g),259(g),30(v),260(v) 266(g),97(v),267(g),203(v) 264(g) 6. BD ( 1) C 2 - H 18 1.97199 -0.66365 267(v),262(v),268(v),75(v) 7. BD ( 1) C 2 - H 19 1.93697 -0.65525 268(v),261(v),75(v),74(v) 8. BD ( 1) C 3 - C 4 1.97543 -0.83193 259(v),277(v),52(v),165(v) 269(g),268(g),118(v),267(g) 263(g),272(v),202(v),278(v) 9. BD ( 1) C 3 - C 11 1.97835 -0.84428 52(v),96(v),270(v),264(v) 268(g),275(g),277(g),266(g) 74(g),279(v),263(g) 10. BD ( 1) C 3 - O 15 1.98623 -0.90029 276(v),271(v),265(v),231(v) 268(g),226(v) 11. BD ( 1) C 4 - C 5 1.98671 -0.76900 263(v),74(v),266(g),271(g) 270(g) 12. BD ( 1) C 4 - H 9 1.96903 -0.66024 267(v),273(v),268(v),75(v) 13. BD ( 1) C 4 - H 10 1.93777 -0.65137 268(v),274(v),75(v),119(v) 14. BD ( 1) C 5 - H 6 1.98451 -0.63493 266(v) 15. BD ( 1) C 5 - H 7 1.98770 -0.64192 270(v),97(v) 16. BD ( 1) C 5 - H 8 1.98815 -0.64315 271(v) 17. BD ( 1) C 11 - H 12 1.97966 -0.67122 263(v),268(v),74(v) 18. BD ( 1) C 11 - H 13 1.94663 -0.66546 268(v),74(v) 19. BD ( 1) C 11 - H 14 1.98020 -0.67563 266(v),74(v),268(v) 20. BD ( 1) O 15 - H 16 1.99452 -1.00422 75(v),230(v) 21. BD ( 1) O 15 - H 17 1.99440 -1.00410 74(v),77(v),267(v) 22. CR ( 1) C 1 1.99935 -10.18326 54(v),244(v),254(v) 23. CR ( 1) C 2 1.99904 -10.20382 75(v),74(v),267(v) 24. CR ( 1) C 3 1.99904 -10.32070 268(g),167(v) 25. CR ( 1) C 4 1.99904 -10.19944 75(v),267(v) 26. CR ( 1) C 5 1.99936 -10.16739 27. CR ( 1) C 11 1.99910 -10.18849 74(v),192(v),187(v),197(v) 28. CR ( 1) O 15 1.99978 -19.20785 230(v),225(v) 29. LP ( 1) O 15 1.99089 -0.72370 263(v),229(v),224(v),225(v) 30. RY*( 1) C 1 0.00338 0.60500 31. RY*( 2) C 1 0.00101 0.85819 32. RY*( 3) C 1 0.00051 1.44526 33. RY*( 4) C 1 0.00028 1.19079 34. RY*( 5) C 1 0.00018 0.50608 35. RY*( 6) C 1 0.00011 0.86390 36. RY*( 7) C 1 0.00007 1.00032 37. RY*( 8) C 1 0.00005 0.60094 38. RY*( 9) C 1 0.00001 2.43212 39. RY*( 10) C 1 0.00001 0.73612 40. RY*( 11) C 1 0.00000 2.46605 41. RY*( 12) C 1 0.00000 2.93688 42. RY*( 13) C 1 0.00001 2.70753 43. RY*( 14) C 1 0.00000 3.01855 44. RY*( 15) C 1 0.00001 0.82217 45. RY*( 16) C 1 0.00000 2.91896 46. RY*( 17) C 1 0.00001 1.19041 47. RY*( 18) C 1 0.00001 2.81441 48. RY*( 19) C 1 0.00001 1.07186 49. RY*( 20) C 1 0.00000 23.05463 50. RY*( 21) C 1 0.00001 0.93822 51. RY*( 22) C 1 0.00000 3.02612 52. RY*( 1) C 2 0.00556 0.69169 53. RY*( 2) C 2 0.00165 0.80815 54. RY*( 3) C 2 0.00106 1.23247 55. RY*( 4) C 2 0.00073 0.84153 56. RY*( 5) C 2 0.00054 1.04373 57. RY*( 6) C 2 0.00049 0.90227 58. RY*( 7) C 2 0.00024 1.50054 59. RY*( 8) C 2 0.00019 1.16562 60. RY*( 9) C 2 0.00014 2.11892 61. RY*( 10) C 2 0.00005 1.58077 62. RY*( 11) C 2 0.00006 1.87848 63. RY*( 12) C 2 0.00003 2.06936 64. RY*( 13) C 2 0.00003 1.42479 65. RY*( 14) C 2 0.00001 2.57716 66. RY*( 15) C 2 0.00001 1.62767 67. RY*( 16) C 2 0.00000 22.56101 68. RY*( 17) C 2 0.00000 3.06389 69. RY*( 18) C 2 0.00000 2.74347 70. RY*( 19) C 2 0.00000 1.67491 71. RY*( 20) C 2 0.00001 2.52265 72. RY*( 21) C 2 0.00000 1.52290 73. RY*( 22) C 2 0.00000 3.12181 74. RY*( 1) C 3 0.00683 0.59091 75. RY*( 2) C 3 0.00499 0.63641 76. RY*( 3) C 3 0.00259 1.06535 77. RY*( 4) C 3 0.00213 0.56334 78. RY*( 5) C 3 0.00125 1.50866 79. RY*( 6) C 3 0.00076 1.38792 80. RY*( 7) C 3 0.00067 2.36571 81. RY*( 8) C 3 0.00055 2.41465 82. RY*( 9) C 3 0.00041 1.62903 83. RY*( 10) C 3 0.00024 1.69982 84. RY*( 11) C 3 0.00019 2.09499 85. RY*( 12) C 3 0.00016 1.97229 86. RY*( 13) C 3 0.00012 1.53452 87. RY*( 14) C 3 0.00007 1.51911 88. RY*( 15) C 3 0.00004 2.88774 89. RY*( 16) C 3 0.00005 1.52102 90. RY*( 17) C 3 0.00001 3.01832 91. RY*( 18) C 3 0.00000 2.87357 92. RY*( 19) C 3 0.00001 2.62611 93. RY*( 20) C 3 0.00001 1.35092 94. RY*( 21) C 3 0.00000 22.40722 95. RY*( 22) C 3 0.00000 2.03238 96. RY*( 1) C 4 0.00526 0.70300 97. RY*( 2) C 4 0.00276 0.62726 98. RY*( 3) C 4 0.00105 1.18856 99. RY*( 4) C 4 0.00076 1.00034 100. RY*( 5) C 4 0.00056 1.13330 101. RY*( 6) C 4 0.00037 1.00044 102. RY*( 7) C 4 0.00024 1.55473 103. RY*( 8) C 4 0.00020 1.45306 104. RY*( 9) C 4 0.00017 1.09911 105. RY*( 10) C 4 0.00012 1.46361 106. RY*( 11) C 4 0.00006 1.71069 107. RY*( 12) C 4 0.00004 1.43395 108. RY*( 13) C 4 0.00003 1.25207 109. RY*( 14) C 4 0.00002 2.87013 110. RY*( 15) C 4 0.00000 2.27846 111. RY*( 16) C 4 0.00000 2.81474 112. RY*( 17) C 4 0.00000 1.61315 113. RY*( 18) C 4 0.00000 3.07902 114. RY*( 19) C 4 0.00001 1.49884 115. RY*( 20) C 4 0.00001 3.06410 116. RY*( 21) C 4 0.00000 22.65551 117. RY*( 22) C 4 0.00000 3.32931 118. RY*( 1) C 5 0.00305 0.64998 119. RY*( 2) C 5 0.00120 0.80060 120. RY*( 3) C 5 0.00047 1.64218 121. RY*( 4) C 5 0.00023 0.98280 122. RY*( 5) C 5 0.00017 0.63295 123. RY*( 6) C 5 0.00011 1.07035 124. RY*( 7) C 5 0.00005 0.85459 125. RY*( 8) C 5 0.00006 0.91438 126. RY*( 9) C 5 0.00001 2.22239 127. RY*( 10) C 5 0.00001 0.81141 128. RY*( 11) C 5 0.00000 2.27540 129. RY*( 12) C 5 0.00000 2.96767 130. RY*( 13) C 5 0.00000 23.08155 131. RY*( 14) C 5 0.00000 3.14409 132. RY*( 15) C 5 0.00001 1.34916 133. RY*( 16) C 5 0.00001 2.39123 134. RY*( 17) C 5 0.00000 1.69881 135. RY*( 18) C 5 0.00001 1.76102 136. RY*( 19) C 5 0.00000 1.68052 137. RY*( 20) C 5 0.00000 2.34779 138. RY*( 21) C 5 0.00000 1.13699 139. RY*( 22) C 5 0.00000 3.10296 140. RY*( 1) H 6 0.00044 0.88498 141. RY*( 2) H 6 0.00011 1.88466 142. RY*( 3) H 6 0.00010 1.83999 143. RY*( 4) H 6 0.00006 2.00153 144. RY*( 5) H 6 0.00002 2.41311 145. RY*( 1) H 7 0.00055 0.79411 146. RY*( 2) H 7 0.00013 1.90098 147. RY*( 3) H 7 0.00012 1.83928 148. RY*( 4) H 7 0.00006 1.99337 149. RY*( 5) H 7 0.00003 2.50407 150. RY*( 1) H 8 0.00064 0.80097 151. RY*( 2) H 8 0.00014 1.88119 152. RY*( 3) H 8 0.00012 1.88705 153. RY*( 4) H 8 0.00006 1.94090 154. RY*( 5) H 8 0.00003 2.50622 155. RY*( 1) H 9 0.00127 0.79086 156. RY*( 2) H 9 0.00016 2.00103 157. RY*( 3) H 9 0.00012 2.09142 158. RY*( 4) H 9 0.00007 2.09173 159. RY*( 5) H 9 0.00004 2.44072 160. RY*( 1) H 10 0.00086 0.89420 161. RY*( 2) H 10 0.00017 1.93927 162. RY*( 3) H 10 0.00014 2.03580 163. RY*( 4) H 10 0.00004 2.58841 164. RY*( 5) H 10 0.00005 1.88491 165. RY*( 1) C 11 0.00421 0.60953 166. RY*( 2) C 11 0.00232 0.50128 167. RY*( 3) C 11 0.00117 1.08500 168. RY*( 4) C 11 0.00043 0.84511 169. RY*( 5) C 11 0.00030 0.53677 170. RY*( 6) C 11 0.00023 0.67552 171. RY*( 7) C 11 0.00020 0.97619 172. RY*( 8) C 11 0.00014 0.67759 173. RY*( 9) C 11 0.00011 0.86647 174. RY*( 10) C 11 0.00007 1.70450 175. RY*( 11) C 11 0.00002 0.70912 176. RY*( 12) C 11 0.00003 1.45024 177. RY*( 13) C 11 0.00000 2.60780 178. RY*( 14) C 11 0.00000 3.47821 179. RY*( 15) C 11 0.00000 22.96730 180. RY*( 16) C 11 0.00000 3.13327 181. RY*( 17) C 11 0.00000 3.16641 182. RY*( 18) C 11 0.00000 2.99325 183. RY*( 19) C 11 0.00001 0.71415 184. RY*( 20) C 11 0.00000 3.18498 185. RY*( 21) C 11 0.00001 1.82521 186. RY*( 22) C 11 0.00000 2.82994 187. RY*( 1) H 12 0.00063 0.91959 188. RY*( 2) H 12 0.00011 1.84704 189. RY*( 3) H 12 0.00010 1.92440 190. RY*( 4) H 12 0.00007 2.53429 191. RY*( 5) H 12 0.00003 1.89287 192. RY*( 1) H 13 0.00049 1.11773 193. RY*( 2) H 13 0.00013 1.80762 194. RY*( 3) H 13 0.00012 1.94670 195. RY*( 4) H 13 0.00005 2.25926 196. RY*( 5) H 13 0.00002 1.83262 197. RY*( 1) H 14 0.00075 0.80218 198. RY*( 2) H 14 0.00011 1.97777 199. RY*( 3) H 14 0.00012 1.85539 200. RY*( 4) H 14 0.00007 2.39030 201. RY*( 5) H 14 0.00004 2.05475 202. RY*( 1) O 15 0.00293 0.62179 203. RY*( 2) O 15 0.00212 0.63391 204. RY*( 3) O 15 0.00146 0.60339 205. RY*( 4) O 15 0.00054 0.56640 206. RY*( 5) O 15 0.00019 1.00778 207. RY*( 6) O 15 0.00014 1.46879 208. RY*( 7) O 15 0.00005 1.68539 209. RY*( 8) O 15 0.00005 1.65987 210. RY*( 9) O 15 0.00004 1.70728 211. RY*( 10) O 15 0.00002 1.99537 212. RY*( 11) O 15 0.00001 0.98868 213. RY*( 12) O 15 0.00000 5.01732 214. RY*( 13) O 15 0.00000 4.94324 215. RY*( 14) O 15 0.00000 6.63533 216. RY*( 15) O 15 0.00000 4.91064 217. RY*( 16) O 15 0.00000 6.59950 218. RY*( 17) O 15 0.00000 1.85474 219. RY*( 18) O 15 0.00000 6.72962 220. RY*( 19) O 15 0.00000 1.93893 221. RY*( 20) O 15 0.00000 6.64431 222. RY*( 21) O 15 0.00000 49.31574 223. RY*( 22) O 15 0.00000 6.57649 224. RY*( 1) H 16 0.00102 1.60420 225. RY*( 2) H 16 0.00088 1.24111 226. RY*( 3) H 16 0.00044 1.72807 227. RY*( 4) H 16 0.00026 1.25830 228. RY*( 5) H 16 0.00001 2.31238 229. RY*( 1) H 17 0.00098 1.60764 230. RY*( 2) H 17 0.00056 1.65858 231. RY*( 3) H 17 0.00044 1.68700 232. RY*( 4) H 17 0.00020 0.81193 233. RY*( 5) H 17 0.00002 2.32332 234. RY*( 1) H 18 0.00126 0.81001 235. RY*( 2) H 18 0.00016 1.94611 236. RY*( 3) H 18 0.00012 2.12204 237. RY*( 4) H 18 0.00006 2.22905 238. RY*( 5) H 18 0.00004 2.29473 239. RY*( 1) H 19 0.00098 0.89305 240. RY*( 2) H 19 0.00017 1.93441 241. RY*( 3) H 19 0.00015 2.01421 242. RY*( 4) H 19 0.00004 2.52802 243. RY*( 5) H 19 0.00004 1.95689 244. RY*( 1) H 20 0.00042 0.92373 245. RY*( 2) H 20 0.00012 1.83092 246. RY*( 3) H 20 0.00010 1.87395 247. RY*( 4) H 20 0.00006 1.99183 248. RY*( 5) H 20 0.00002 2.33668 249. RY*( 1) H 21 0.00094 0.69960 250. RY*( 2) H 21 0.00013 1.83449 251. RY*( 3) H 21 0.00013 1.90030 252. RY*( 4) H 21 0.00008 1.97090 253. RY*( 5) H 21 0.00004 2.48633 254. RY*( 1) H 22 0.00057 0.77521 255. RY*( 2) H 22 0.00013 1.90041 256. RY*( 3) H 22 0.00011 1.79141 257. RY*( 4) H 22 0.00006 1.98520 258. RY*( 5) H 22 0.00003 2.51153 259. BD*( 1) C 1 - C 2 0.00697 0.21257 260. BD*( 1) C 1 - H 20 0.00440 0.26123 261. BD*( 1) C 1 - H 21 0.00804 0.22817 262. BD*( 1) C 1 - H 22 0.00694 0.25316 263. BD*( 1) C 2 - C 3 0.03001 0.20815 264. BD*( 1) C 2 - H 18 0.01558 0.22351 265. BD*( 1) C 2 - H 19 0.01501 0.21933 266. BD*( 1) C 3 - C 4 0.02898 0.21274 267. BD*( 1) C 3 - C 11 0.02407 0.21181 268. BD*( 1) C 3 - O 15 0.18247 -0.17334 202(g),265(v),276(v),271(v) 269. BD*( 1) C 4 - C 5 0.00674 0.22393 270. BD*( 1) C 4 - H 9 0.01606 0.22238 271. BD*( 1) C 4 - H 10 0.01410 0.22424 272. BD*( 1) C 5 - H 6 0.00402 0.27155 273. BD*( 1) C 5 - H 7 0.00654 0.26366 274. BD*( 1) C 5 - H 8 0.00672 0.25944 275. BD*( 1) C 11 - H 12 0.00602 0.24331 276. BD*( 1) C 11 - H 13 0.00463 0.22383 277. BD*( 1) C 11 - H 14 0.00668 0.23336 278. BD*( 1) O 15 - H 16 0.00448 0.16948 279. BD*( 1) O 15 - H 17 0.00332 0.16743 ------------------------------- Total Lewis 57.50762 ( 99.1511%) Valence non-Lewis 0.40179 ( 0.6927%) Rydberg non-Lewis 0.09059 ( 0.1562%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H15O1(1+)\ESSELMAN\11-S ep-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H15 O(+1) protonated 3-methyl-3-pentanol\\1,1\C\C,1,1.53046097\C,2,1.51642 7286,1,118.079051\C,3,1.514375866,2,113.8121049,1,171.0132171,0\C,4,1. 52961073,3,117.950801,2,-176.9678246,0\H,5,1.090066664,4,109.1634391,3 ,177.127183,0\H,5,1.089931846,4,112.1238206,3,-64.20397926,0\H,5,1.091 142712,4,112.2143104,3,57.96753963,0\H,4,1.095387215,3,108.7289706,2,- 49.78077627,0\H,4,1.096834894,3,104.2399395,2,61.28864023,0\C,3,1.5017 54483,2,116.8962914,1,-48.22916471,0\H,11,1.087576329,3,112.1034645,2, 171.042881,0\H,11,1.094492372,3,107.1303667,2,-70.83712959,0\H,11,1.08 9481798,3,112.75247,2,46.80051826,0\O,3,1.736605155,2,104.5008224,1,61 .63481859,0\H,15,0.973002946,3,111.2696396,2,-58.24205655,0\H,15,0.973 076844,3,111.7282941,2,62.28605399,0\H,2,1.093916761,1,110.5557911,3,1 26.4298056,0\H,2,1.096602875,1,108.9509737,3,-118.5145288,0\H,1,1.0900 49597,2,109.2221557,3,179.378928,0\H,1,1.094866559,2,112.9245902,3,-62 .87222013,0\H,1,1.089718997,2,112.6566506,3,60.31814327,0\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-312.7293122\RMSD=5.525e-09\Dipole=-0.07998 99,0.7699586,-0.5524999\Quadrupole=-2.9979137,1.5532793,1.4446345,0.29 09033,0.6775608,-1.5459006\PG=C01 [X(C6H15O1)]\\@ The archive entry for this job was punched. CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 6 minutes 43.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:11:27 2025.