Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273850/Gau-629082.inp" -scrdir="/scratch/webmo-1704971/273850/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 629083. 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; -------------------------------------- C6H14O 3-methyl-3-pentanol conformer 2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 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 2 B16 1 A15 3 D14 0 H 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.52953 B2 1.53883 B3 1.54494 B4 1.53036 B5 1.09217 B6 1.09358 B7 1.09217 B8 1.09512 B9 1.09391 B10 1.53265 B11 1.09283 B12 1.0899 B13 1.09317 B14 1.44242 B15 0.96328 B16 1.09473 B17 1.09414 B18 1.09256 B19 1.09212 B20 1.09069 A1 115.93416 A2 108.54192 A3 116.12441 A4 110.24476 A5 111.72512 A6 112.49165 A7 108.28104 A8 107.26957 A9 111.84501 A10 111.18342 A11 110.66732 A12 111.09952 A13 105.12066 A14 108.81309 A15 109.89409 A16 108.97136 A17 110.14779 A18 112.24698 A19 110.87055 D1 -178.29621 D2 174.35849 D3 -177.22509 D4 -58.70976 D5 63.20326 D6 -62.34395 D7 52.39494 D8 58.09371 D9 -179.07887 D10 -59.52251 D11 61.07137 D12 -60.78073 D13 174.24317 D14 122.88328 D15 -120.7206 D16 173.94331 D17 -66.66937 D18 54.42402 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 1.529528 3 6 0 1.383868 0.000000 2.202518 4 6 0 1.185376 -0.043550 3.734040 5 6 0 2.456470 -0.184629 4.574522 6 1 0 2.202805 -0.254722 5.634515 7 1 0 3.009720 -1.093590 4.322298 8 1 0 3.130055 0.667382 4.459599 9 1 0 0.650651 0.862837 4.037036 10 1 0 0.522325 -0.885930 3.951744 11 6 0 2.225560 1.207660 1.775760 12 1 0 3.211340 1.188331 2.247080 13 1 0 2.375847 1.209638 0.696273 14 1 0 1.740913 2.145356 2.060121 15 8 0 2.019515 -1.215300 1.755778 16 1 0 2.928411 -1.225842 2.074697 17 1 0 -0.558894 0.864471 1.902047 18 1 0 -0.528585 -0.889510 1.885230 19 1 0 -1.019980 -0.108225 -0.376325 20 1 0 0.400323 0.928172 -0.413476 21 1 0 0.592909 -0.828900 -0.388566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529528 0.000000 3 C 2.601187 1.538833 0.000000 4 C 3.917916 2.503375 1.544945 0.000000 5 C 5.195631 3.916672 2.609783 1.530357 0.000000 6 H 6.055162 4.665635 3.537533 2.166001 1.092174 7 H 5.379276 4.248990 2.886659 2.185603 1.093579 8 H 5.489141 4.339119 2.930697 2.194000 1.092175 9 H 4.179174 2.730463 2.155818 1.095115 2.155704 10 H 4.083378 2.631506 2.141709 1.093908 2.149556 11 C 3.092715 2.544050 1.532648 2.546049 3.134462 12 H 4.095632 3.498531 2.180315 2.798770 2.805679 13 H 2.755480 2.793240 2.171640 3.495101 4.122050 14 H 3.446364 2.813335 2.179520 2.811038 3.501865 15 O 2.939073 2.367823 1.442421 2.445875 3.032908 16 H 3.792446 3.221101 1.976017 2.681306 2.748815 17 H 2.162743 1.094734 2.147537 2.687597 4.163550 18 H 2.150516 1.094145 2.132926 2.659212 4.079179 19 H 1.092562 2.164335 3.527127 4.665070 6.049994 20 H 1.092120 2.190212 2.944876 4.331564 5.508738 21 H 1.090688 2.172027 2.833092 4.238357 5.340430 6 7 8 9 10 6 H 0.000000 7 H 1.754060 0.000000 8 H 1.757980 1.770411 0.000000 9 H 2.491999 3.078017 2.522738 0.000000 10 H 2.460519 2.523404 3.077491 1.755542 0.000000 11 C 4.126629 3.520726 2.883228 2.777158 3.466848 12 H 3.817625 3.091011 2.274476 3.141181 3.799900 13 H 5.153690 4.342201 3.876273 3.775880 4.292440 14 H 4.330128 4.149468 3.141913 2.596482 3.775167 15 O 4.000113 2.753605 3.476843 3.375882 2.678121 16 H 3.760570 2.252956 3.051674 3.660813 3.070521 17 H 4.776074 4.735675 4.493135 2.453809 2.904169 18 H 4.681942 4.301226 4.736764 3.015226 2.318384 19 H 6.821876 6.267893 6.419542 4.817854 4.660012 20 H 6.420777 5.772697 5.591629 4.458025 4.728742 21 H 6.260906 5.301252 5.672802 4.738276 4.341259 11 12 13 14 15 11 C 0.000000 12 H 1.092831 0.000000 13 H 1.089900 1.761676 0.000000 14 H 1.093168 1.764371 1.771662 0.000000 15 O 2.431787 2.727502 2.670178 3.385890 0.000000 16 H 2.550548 2.436801 2.852533 3.574260 0.963282 17 H 2.808364 3.799815 3.191510 2.637188 3.315876 18 H 3.463440 4.293646 3.775681 3.793628 2.572102 19 H 4.110541 5.144646 3.797219 4.317108 3.874275 20 H 2.863976 3.879183 2.283301 3.065518 3.452814 21 H 3.390787 4.227533 2.917428 4.019972 2.604366 16 17 18 19 20 16 H 0.000000 17 H 4.069461 0.000000 18 H 3.478482 1.754324 0.000000 19 H 4.779787 2.519865 2.442643 0.000000 20 H 4.149942 2.507150 3.074230 1.758624 0.000000 21 H 3.417572 3.072632 2.536054 1.766616 1.767771 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 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 2.598383 -0.148301 0.000317 2 6 0 1.253891 -0.760443 -0.396016 3 6 0 0.004428 0.045538 0.000522 4 6 0 -1.249032 -0.742796 -0.440184 5 6 0 -2.597224 -0.160019 -0.010369 6 1 0 -3.410931 -0.815407 -0.328474 7 1 0 -2.671464 -0.070780 1.077031 8 1 0 -2.785552 0.823313 -0.446759 9 1 0 -1.228321 -0.839210 -1.530850 10 1 0 -1.155710 -1.754399 -0.034493 11 6 0 0.023180 1.457084 -0.596299 12 1 0 -0.860460 2.025056 -0.294858 13 1 0 0.900700 2.006853 -0.256307 14 1 0 0.037599 1.422252 -1.688817 15 8 0 0.050900 0.127822 1.439844 16 1 0 -0.661907 0.701313 1.741383 17 1 0 1.223460 -0.923825 -1.478062 18 1 0 1.160277 -1.745686 0.070552 19 1 0 3.410157 -0.842835 -0.228456 20 1 0 2.805159 0.779183 -0.537959 21 1 0 2.628038 0.065216 1.069490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481135 1.5999438 1.5707703 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 **** There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7255591163 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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) = -312.403089783 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0046 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11801 -10.22646 -10.16580 -10.16378 -10.16204 Alpha occ. eigenvalues -- -10.16032 -10.15053 -1.02042 -0.80503 -0.75690 Alpha occ. eigenvalues -- -0.71679 -0.66539 -0.60497 -0.56465 -0.49747 Alpha occ. eigenvalues -- -0.47163 -0.44958 -0.43636 -0.42104 -0.40457 Alpha occ. eigenvalues -- -0.39856 -0.38185 -0.36847 -0.35376 -0.34601 Alpha occ. eigenvalues -- -0.34073 -0.33479 -0.31285 -0.27412 Alpha virt. eigenvalues -- -0.00450 0.01765 0.02160 0.02953 0.03822 Alpha virt. eigenvalues -- 0.04471 0.04609 0.05579 0.06130 0.07674 Alpha virt. eigenvalues -- 0.08236 0.08526 0.08787 0.09385 0.10105 Alpha virt. eigenvalues -- 0.10289 0.11237 0.12145 0.13410 0.15141 Alpha virt. eigenvalues -- 0.15816 0.16234 0.17100 0.18145 0.18648 Alpha virt. eigenvalues -- 0.19268 0.19399 0.19561 0.21406 0.21776 Alpha virt. eigenvalues -- 0.21862 0.22503 0.23704 0.24138 0.24648 Alpha virt. eigenvalues -- 0.25126 0.25183 0.25991 0.26365 0.27494 Alpha virt. eigenvalues -- 0.28487 0.28952 0.29594 0.31978 0.33776 Alpha virt. eigenvalues -- 0.34179 0.34742 0.36861 0.40478 0.41101 Alpha virt. eigenvalues -- 0.41290 0.42803 0.44774 0.46170 0.47421 Alpha virt. eigenvalues -- 0.50412 0.51686 0.51993 0.52940 0.53113 Alpha virt. eigenvalues -- 0.54960 0.57403 0.58569 0.59008 0.59452 Alpha virt. eigenvalues -- 0.60708 0.61430 0.62209 0.62732 0.64205 Alpha virt. eigenvalues -- 0.65099 0.65289 0.66423 0.68793 0.70104 Alpha virt. eigenvalues -- 0.71481 0.72088 0.72889 0.73932 0.74112 Alpha virt. eigenvalues -- 0.75089 0.75671 0.81077 0.84290 0.85410 Alpha virt. eigenvalues -- 0.86291 0.89139 0.91463 0.92522 0.96854 Alpha virt. eigenvalues -- 0.98206 1.00686 1.02562 1.04174 1.05786 Alpha virt. eigenvalues -- 1.07371 1.09352 1.12029 1.12587 1.14112 Alpha virt. eigenvalues -- 1.16746 1.17226 1.19366 1.20797 1.22475 Alpha virt. eigenvalues -- 1.23766 1.24753 1.25933 1.28675 1.29539 Alpha virt. eigenvalues -- 1.29850 1.33853 1.36722 1.39765 1.40029 Alpha virt. eigenvalues -- 1.46676 1.47755 1.48393 1.48662 1.50583 Alpha virt. eigenvalues -- 1.52210 1.55076 1.56434 1.65355 1.67247 Alpha virt. eigenvalues -- 1.74067 1.74588 1.76102 1.79349 1.81162 Alpha virt. eigenvalues -- 1.84000 1.85310 1.88150 1.88664 1.90546 Alpha virt. eigenvalues -- 1.92378 1.97454 2.03976 2.04750 2.07653 Alpha virt. eigenvalues -- 2.11324 2.14647 2.17590 2.19995 2.20461 Alpha virt. eigenvalues -- 2.21107 2.23126 2.26017 2.28067 2.29158 Alpha virt. eigenvalues -- 2.30077 2.31367 2.35352 2.35981 2.36595 Alpha virt. eigenvalues -- 2.37282 2.38373 2.41053 2.43810 2.45182 Alpha virt. eigenvalues -- 2.46064 2.48216 2.49452 2.50536 2.52693 Alpha virt. eigenvalues -- 2.55537 2.60639 2.65862 2.69486 2.70329 Alpha virt. eigenvalues -- 2.72408 2.73690 2.75901 2.77152 2.84089 Alpha virt. eigenvalues -- 2.85300 2.87952 2.89328 2.90963 2.92082 Alpha virt. eigenvalues -- 2.98847 3.03137 3.04541 3.20536 3.21135 Alpha virt. eigenvalues -- 3.21694 3.24823 3.25884 3.27230 3.32247 Alpha virt. eigenvalues -- 3.34980 3.35497 3.37676 3.39694 3.42717 Alpha virt. eigenvalues -- 3.43807 3.46821 3.48979 3.50493 3.53539 Alpha virt. eigenvalues -- 3.58191 3.60372 3.61265 3.62665 3.63694 Alpha virt. eigenvalues -- 3.64798 3.66421 3.68664 3.70697 3.74415 Alpha virt. eigenvalues -- 3.80407 3.86173 3.90995 3.91629 4.00393 Alpha virt. eigenvalues -- 4.04548 4.13453 4.20910 4.22529 4.23931 Alpha virt. eigenvalues -- 4.25612 4.26155 4.26521 4.29621 4.36675 Alpha virt. eigenvalues -- 4.43664 4.45940 4.55460 4.58176 5.19449 Alpha virt. eigenvalues -- 5.44933 5.83778 6.92231 7.04628 7.11035 Alpha virt. eigenvalues -- 7.21376 7.37789 23.81312 23.92205 23.94843 Alpha virt. eigenvalues -- 24.00604 24.04545 24.11498 50.04050 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.11801 -10.22646 -10.16580 -10.16378 -10.16204 1 1 C 1S 0.00000 -0.00003 -0.00016 -0.00001 0.00565 2 2S -0.00001 0.00001 -0.00008 -0.00001 0.00458 3 2PX -0.00002 -0.00015 -0.00008 -0.00001 -0.00032 4 2PY -0.00003 0.00010 -0.00005 -0.00001 -0.00014 5 2PZ 0.00005 0.00002 -0.00003 -0.00001 -0.00008 6 3S 0.00039 -0.00015 -0.00042 0.00004 0.00066 7 3PX -0.00010 0.00091 0.00067 0.00005 0.00044 8 3PY 0.00010 -0.00063 0.00037 0.00004 -0.00008 9 3PZ -0.00019 -0.00009 0.00024 0.00003 -0.00008 10 4S -0.00201 -0.00140 -0.00026 0.00017 0.00721 11 4PX 0.00131 0.00149 -0.00014 -0.00006 -0.00119 12 4PY -0.00086 -0.00087 -0.00003 -0.00001 -0.00072 13 4PZ 0.00004 0.00023 0.00013 0.00006 0.00001 14 5S -0.00150 0.00785 0.01083 0.00213 -0.00180 15 5PX 0.00033 -0.00220 -0.00256 -0.00047 0.00079 16 5PY 0.00021 0.00037 -0.00027 -0.00004 -0.00028 17 5PZ 0.00011 -0.00025 -0.00052 -0.00014 -0.00001 18 6D 0 -0.00001 0.00007 0.00004 0.00001 -0.00001 19 6D+1 -0.00000 0.00003 -0.00003 0.00000 0.00003 20 6D-1 0.00001 -0.00007 0.00000 -0.00002 0.00002 21 6D+2 0.00006 -0.00005 -0.00008 0.00001 -0.00003 22 6D-2 -0.00004 0.00002 -0.00007 0.00001 0.00004 23 7D 0 0.00005 -0.00065 0.00016 -0.00007 -0.00009 24 7D+1 0.00025 -0.00041 -0.00014 -0.00010 -0.00067 25 7D-1 -0.00003 0.00096 -0.00020 0.00002 0.00005 26 7D+2 -0.00044 0.00008 0.00001 0.00004 -0.00020 27 7D-2 0.00028 -0.00105 0.00001 -0.00015 -0.00136 28 2 C 1S -0.00000 0.00093 -0.00140 -0.00105 0.56295 29 2S 0.00001 0.00076 -0.00105 -0.00082 0.46307 30 2PX -0.00003 -0.00036 -0.00016 -0.00002 0.00016 31 2PY 0.00000 0.00025 0.00002 -0.00001 0.00026 32 2PZ 0.00008 0.00013 0.00001 -0.00002 0.00008 33 3S -0.00017 0.00024 -0.00084 -0.00065 0.02113 34 3PX 0.00016 0.00065 0.00112 0.00023 -0.00101 35 3PY -0.00009 -0.00061 -0.00031 -0.00002 -0.00135 36 3PZ -0.00046 -0.00034 -0.00015 0.00004 -0.00071 37 4S 0.00133 0.00522 -0.00346 0.00525 -0.01556 38 4PX -0.00020 0.00045 0.00163 -0.00290 0.00143 39 4PY 0.00090 0.00059 -0.00115 0.00075 -0.00468 40 4PZ -0.00164 0.00014 -0.00079 0.00035 -0.00297 41 5S 0.00136 -0.03023 -0.01023 0.02459 -0.03215 42 5PX 0.00122 0.00336 -0.00299 -0.00649 0.00682 43 5PY 0.00008 -0.00466 -0.00291 0.00187 -0.00298 44 5PZ 0.00118 -0.00192 -0.00095 0.00116 -0.00101 45 6D 0 -0.00006 -0.00003 0.00014 0.00004 0.00001 46 6D+1 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 47 6D-1 -0.00004 0.00002 -0.00006 0.00001 0.00000 48 6D+2 -0.00000 0.00000 -0.00016 -0.00009 -0.00007 49 6D-2 0.00003 -0.00006 -0.00002 0.00006 -0.00006 50 7D 0 0.00054 0.00092 -0.00065 -0.00004 0.00202 51 7D+1 0.00036 0.00063 0.00055 -0.00027 -0.00008 52 7D-1 0.00025 -0.00053 0.00034 -0.00013 -0.00122 53 7D+2 -0.00011 -0.00070 0.00059 0.00028 -0.00145 54 7D-2 -0.00006 0.00142 0.00093 -0.00028 0.00039 55 3 C 1S 0.00002 0.56313 -0.00096 0.00009 -0.00095 56 2S -0.00007 0.46328 -0.00080 0.00010 -0.00079 57 2PX 0.00002 -0.00002 -0.00035 -0.00008 0.00035 58 2PY -0.00002 0.00011 -0.00024 0.00002 -0.00025 59 2PZ -0.00004 0.00065 -0.00016 0.00001 -0.00014 60 3S -0.00059 0.01948 0.00010 -0.00007 0.00016 61 3PX -0.00006 0.00007 0.00018 0.00051 -0.00013 62 3PY 0.00016 -0.00021 0.00027 0.00005 0.00025 63 3PZ 0.00121 0.00011 0.00018 0.00002 0.00016 64 4S 0.01107 -0.01336 0.00947 -0.00401 0.00964 65 4PX 0.00095 -0.00014 0.00106 -0.00296 -0.00192 66 4PY 0.00308 0.00087 -0.00253 0.00249 -0.00264 67 4PZ 0.00964 0.00222 0.00040 0.00092 0.00019 68 5S 0.01519 0.06656 0.04453 -0.01025 0.04116 69 5PX -0.00317 -0.00114 -0.00868 -0.00701 0.00845 70 5PY 0.00218 -0.00555 -0.00159 0.01160 -0.00294 71 5PZ -0.00405 -0.00613 -0.00527 0.00060 -0.00452 72 6D 0 0.00020 0.00005 -0.00007 0.00008 -0.00007 73 6D+1 0.00005 0.00002 0.00015 0.00000 -0.00013 74 6D-1 -0.00000 0.00001 0.00003 -0.00010 0.00002 75 6D+2 0.00003 0.00009 0.00002 -0.00008 0.00003 76 6D-2 -0.00001 -0.00003 0.00024 -0.00000 -0.00026 77 7D 0 0.00114 0.00073 0.00058 -0.00016 0.00054 78 7D+1 -0.00019 -0.00001 -0.00113 0.00009 0.00105 79 7D-1 0.00019 0.00018 -0.00029 0.00066 -0.00012 80 7D+2 -0.00074 -0.00043 -0.00001 0.00004 -0.00004 81 7D-2 0.00011 0.00012 -0.00200 0.00011 0.00224 82 4 C 1S 0.00000 0.00095 0.56205 -0.03216 0.00132 83 2S -0.00000 0.00077 0.46234 -0.02652 0.00118 84 2PX 0.00003 0.00036 -0.00027 -0.00036 0.00016 85 2PY -0.00002 0.00024 0.00027 0.00020 0.00003 86 2PZ 0.00008 0.00015 0.00013 0.00014 0.00000 87 3S 0.00007 0.00024 0.02113 -0.00040 -0.00065 88 3PX -0.00010 -0.00068 0.00102 0.00022 -0.00118 89 3PY 0.00006 -0.00061 -0.00138 -0.00047 -0.00033 90 3PZ -0.00035 -0.00041 -0.00089 -0.00027 -0.00013 91 4S 0.00140 0.00482 -0.01615 0.00536 -0.00440 92 4PX 0.00021 -0.00051 -0.00171 -0.00051 -0.00180 93 4PY 0.00133 0.00064 -0.00462 0.00033 -0.00125 94 4PZ -0.00216 0.00021 -0.00317 0.00036 -0.00104 95 5S -0.01126 -0.03578 -0.02890 0.04309 -0.01138 96 5PX 0.00042 -0.00412 -0.00782 -0.00998 0.00214 97 5PY -0.00216 -0.00524 -0.00228 0.00664 -0.00290 98 5PZ -0.00063 -0.00296 -0.00069 0.00523 -0.00114 99 6D 0 -0.00003 -0.00003 0.00001 -0.00006 0.00014 100 6D+1 0.00006 0.00004 0.00005 -0.00010 0.00001 101 6D-1 -0.00002 0.00001 -0.00001 0.00002 -0.00005 102 6D+2 0.00001 0.00001 -0.00007 0.00009 -0.00015 103 6D-2 -0.00003 0.00006 0.00004 -0.00013 0.00003 104 7D 0 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0.16807 -0.28210 81 7D-2 -0.06385 -0.04558 0.21234 -0.00140 -0.09167 82 4 C 1S -0.00926 -0.00528 0.00772 -0.01853 -0.01088 83 2S -0.02331 -0.01516 0.01524 -0.04144 -0.02354 84 2PX 0.00900 -0.00550 -0.00953 -0.04268 -0.00515 85 2PY 0.00135 0.03827 -0.10521 -0.08198 -0.15727 86 2PZ -0.04625 0.01036 0.03782 -0.20885 0.16365 87 3S 0.33468 0.21416 -0.10466 0.33346 0.23914 88 3PX 0.09282 0.12177 -0.00050 -0.00450 0.04321 89 3PY -0.00736 -0.00987 -0.04718 -0.06516 -0.11598 90 3PZ 0.08141 0.09568 0.20911 -0.17435 0.14569 91 4S -0.85318 -0.21042 -0.18780 -1.56133 -0.46081 92 4PX -0.96436 -0.28132 -0.52800 -0.67783 -0.36865 93 4PY 0.20797 -0.11330 0.34672 -0.53524 -0.48123 94 4PZ -0.70434 -0.03846 0.08121 -0.97431 -0.08426 95 5S 1.56664 0.19370 0.00266 3.83452 -5.24971 96 5PX 2.73434 0.32706 0.82843 1.29038 -0.35095 97 5PY -0.05049 0.15999 -0.39403 0.35121 -1.14231 98 5PZ -0.05199 0.01486 0.09204 -0.10853 0.09835 99 6D 0 0.00662 0.03696 0.01488 -0.05520 0.01294 100 6D+1 -0.01586 -0.01503 -0.02334 0.03612 -0.05904 101 6D-1 0.00458 0.00011 0.03794 0.01240 0.00474 102 6D+2 -0.00565 0.01878 -0.01815 -0.00262 0.01702 103 6D-2 -0.00232 0.00844 0.04551 0.01885 0.02199 104 7D 0 0.03171 -0.20370 -0.28643 0.49404 -0.15337 105 7D+1 -0.11500 -0.25149 -0.15037 0.29593 -0.45602 106 7D-1 -0.16544 -0.44454 0.00191 -0.08319 -0.18199 107 7D+2 0.10384 -0.00761 -0.32144 0.10728 -0.16837 108 7D-2 0.07887 0.14845 0.24576 0.13835 0.15898 109 5 C 1S -0.00351 -0.00338 -0.01413 0.00320 0.00361 110 2S -0.00780 -0.00795 -0.03144 0.00368 0.00749 111 2PX 0.02284 0.06947 -0.01137 0.07656 -0.01599 112 2PY 0.17648 0.05174 0.11828 0.12658 -0.04758 113 2PZ -0.06982 0.14320 0.03469 -0.05170 -0.00109 114 3S 0.04840 0.11468 0.29921 0.12317 -0.03316 115 3PX 0.02523 0.04040 0.19459 0.23068 0.02210 116 3PY 0.10604 -0.13051 0.19079 0.17979 -0.11229 117 3PZ -0.04676 0.25882 0.22159 -0.18341 0.13807 118 4S -0.27984 -0.42989 -0.66842 -0.14118 -0.22309 119 4PX 0.05147 -0.06891 -0.26324 0.18301 -0.11251 120 4PY 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0.31786 177 4PY 0.26501 178 4PZ 0.32587 179 5S 0.22668 180 5PX 0.01235 181 5PY 0.02181 182 5PZ 0.01299 183 6D 0 0.00392 184 6D+1 0.00092 185 6D-1 0.00160 186 6D+2 0.00206 187 6D-2 0.00357 188 7D 0 0.00735 189 7D+1 0.00177 190 7D-1 0.00844 191 7D+2 0.00750 192 7D-2 0.01397 193 12 H 1S 0.28041 194 2S 0.49584 195 3S 0.08969 196 4PX 0.01125 197 4PY 0.00806 198 4PZ 0.00554 199 13 H 1S 0.28022 200 2S 0.49110 201 3S 0.07254 202 4PX 0.01159 203 4PY 0.00770 204 4PZ 0.00579 205 14 H 1S 0.27913 206 2S 0.49873 207 3S 0.07407 208 4PX 0.00505 209 4PY 0.00469 210 4PZ 0.01513 211 15 O 1S 1.08389 212 2S 0.90899 213 2PX 0.33876 214 2PY 0.35810 215 2PZ 0.28035 216 3S 0.99323 217 3PX 0.69666 218 3PY 0.72922 219 3PZ 0.61417 220 4S 0.87288 221 4PX 0.52184 222 4PY 0.57133 223 4PZ 0.44619 224 5S -0.03406 225 5PX 0.01829 226 5PY 0.03264 227 5PZ 0.01007 228 6D 0 0.00078 229 6D+1 0.00030 230 6D-1 0.00021 231 6D+2 0.00014 232 6D-2 0.00069 233 7D 0 0.00969 234 7D+1 0.00512 235 7D-1 0.00380 236 7D+2 0.00154 237 7D-2 0.00431 238 16 H 1S 0.27225 239 2S 0.36436 240 3S 0.05689 241 4PX 0.02443 242 4PY 0.02318 243 4PZ 0.01470 244 17 H 1S 0.28183 245 2S 0.50784 246 3S 0.08420 247 4PX 0.00448 248 4PY 0.00548 249 4PZ 0.01477 250 18 H 1S 0.28158 251 2S 0.50342 252 3S 0.08052 253 4PX 0.00435 254 4PY 0.01364 255 4PZ 0.00658 256 19 H 1S 0.28028 257 2S 0.49650 258 3S 0.08460 259 4PX 0.01071 260 4PY 0.00835 261 4PZ 0.00542 262 20 H 1S 0.28111 263 2S 0.50103 264 3S 0.08453 265 4PX 0.00527 266 4PY 0.01220 267 4PZ 0.00715 268 21 H 1S 0.27961 269 2S 0.48667 270 3S 0.06543 271 4PX 0.00477 272 4PY 0.00525 273 4PZ 0.01487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330214 0.100638 0.024315 -0.086922 -0.009951 -0.000132 2 C 0.100638 5.422693 -0.031381 0.113470 -0.080962 0.000432 3 C 0.024315 -0.031381 5.350743 0.003672 0.027451 0.011398 4 C -0.086922 0.113470 0.003672 5.194609 0.174274 -0.045855 5 C -0.009951 -0.080962 0.027451 0.174274 5.277793 0.412782 6 H -0.000132 0.000432 0.011398 -0.045855 0.412782 0.560714 7 H 0.001183 -0.000882 0.018068 -0.044988 0.405677 -0.027297 8 H -0.000235 0.000621 -0.003922 -0.045673 0.426637 -0.028670 9 H 0.006529 -0.012501 0.024888 0.388104 -0.046249 -0.004450 10 H -0.004265 -0.005371 -0.073864 0.436110 -0.023915 -0.005916 11 C -0.011235 -0.047267 0.032400 0.097346 -0.019911 0.003691 12 H 0.001786 0.014456 0.003517 -0.024019 -0.000729 0.000048 13 H -0.003039 -0.019679 -0.057524 0.010759 0.003005 0.000015 14 H 0.002542 -0.002462 -0.026078 -0.009007 -0.003855 -0.000043 15 O 0.004765 -0.157643 0.234748 -0.003097 -0.033118 -0.000043 16 H -0.001652 0.046700 0.014824 -0.004510 0.003498 -0.000177 17 H -0.034565 0.397457 -0.002849 -0.026001 0.006309 -0.000019 18 H -0.020671 0.428866 -0.063941 -0.009039 -0.006813 -0.000032 19 H 0.390542 -0.036285 0.020042 0.002276 0.000331 -0.000000 20 H 0.421312 -0.027483 -0.028154 0.002428 -0.000467 0.000000 21 H 0.447732 -0.071745 0.016873 -0.005399 0.000140 0.000000 7 8 9 10 11 12 1 C 0.001183 -0.000235 0.006529 -0.004265 -0.011235 0.001786 2 C -0.000882 0.000621 -0.012501 -0.005371 -0.047267 0.014456 3 C 0.018068 -0.003922 0.024888 -0.073864 0.032400 0.003517 4 C -0.044988 -0.045673 0.388104 0.436110 0.097346 -0.024019 5 C 0.405677 0.426637 -0.046249 -0.023915 -0.019911 -0.000729 6 H -0.027297 -0.028670 -0.004450 -0.005916 0.003691 0.000048 7 H 0.582386 -0.037721 0.007575 -0.006774 -0.011356 -0.000075 8 H -0.037721 0.579814 -0.008211 0.007787 -0.006276 -0.000224 9 H 0.007575 -0.008211 0.593635 -0.040658 -0.020140 -0.000191 10 H -0.006774 0.007787 -0.040658 0.597663 0.014147 -0.000209 11 C -0.011356 -0.006276 -0.020140 0.014147 5.304669 0.382604 12 H -0.000075 -0.000224 -0.000191 -0.000209 0.382604 0.581370 13 H -0.000066 0.000064 -0.000009 -0.000295 0.446851 -0.028325 14 H -0.000053 0.000234 -0.000703 0.000120 0.414191 -0.031144 15 O 0.002532 -0.000288 0.006918 -0.008325 0.019617 -0.011202 16 H 0.002024 -0.001380 -0.000278 -0.000997 -0.037104 0.003628 17 H -0.000030 0.000016 0.001381 -0.000022 -0.005774 -0.000185 18 H 0.000052 0.000006 0.000113 0.004983 0.013658 -0.000335 19 H -0.000000 -0.000000 -0.000019 -0.000038 0.000274 0.000012 20 H -0.000000 -0.000002 0.000005 0.000014 -0.001918 0.000120 21 H 0.000001 0.000002 -0.000006 0.000046 -0.003901 -0.000107 13 14 15 16 17 18 1 C -0.003039 0.002542 0.004765 -0.001652 -0.034565 -0.020671 2 C -0.019679 -0.002462 -0.157643 0.046700 0.397457 0.428866 3 C -0.057524 -0.026078 0.234748 0.014824 -0.002849 -0.063941 4 C 0.010759 -0.009007 -0.003097 -0.004510 -0.026001 -0.009039 5 C 0.003005 -0.003855 -0.033118 0.003498 0.006309 -0.006813 6 H 0.000015 -0.000043 -0.000043 -0.000177 -0.000019 -0.000032 7 H -0.000066 -0.000053 0.002532 0.002024 -0.000030 0.000052 8 H 0.000064 0.000234 -0.000288 -0.001380 0.000016 0.000006 9 H -0.000009 -0.000703 0.006918 -0.000278 0.001381 0.000113 10 H -0.000295 0.000120 -0.008325 -0.000997 -0.000022 0.004983 11 C 0.446851 0.414191 0.019617 -0.037104 -0.005774 0.013658 12 H -0.028325 -0.031144 -0.011202 0.003628 -0.000185 -0.000335 13 H 0.549275 -0.029202 -0.001958 -0.001158 0.000184 -0.000124 14 H -0.029202 0.554658 0.007910 0.000002 -0.000293 -0.000003 15 O -0.001958 0.007910 8.170143 0.242637 0.008611 -0.008895 16 H -0.001158 0.000002 0.242637 0.490701 -0.000693 0.000326 17 H 0.000184 -0.000293 0.008611 -0.000693 0.600875 -0.039836 18 H -0.000124 -0.000003 -0.008895 0.000326 -0.039836 0.595625 19 H 0.000067 -0.000073 -0.000248 0.000077 -0.004491 -0.007151 20 H -0.000623 0.000116 -0.000291 0.000038 -0.008379 0.007840 21 H 0.000724 -0.000057 -0.003630 -0.000691 0.006903 -0.004536 19 20 21 1 C 0.390542 0.421312 0.447732 2 C -0.036285 -0.027483 -0.071745 3 C 0.020042 -0.028154 0.016873 4 C 0.002276 0.002428 -0.005399 5 C 0.000331 -0.000467 0.000140 6 H -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 0.000001 8 H -0.000000 -0.000002 0.000002 9 H -0.000019 0.000005 -0.000006 10 H -0.000038 0.000014 0.000046 11 C 0.000274 -0.001918 -0.003901 12 H 0.000012 0.000120 -0.000107 13 H 0.000067 -0.000623 0.000724 14 H -0.000073 0.000116 -0.000057 15 O -0.000248 -0.000291 -0.003630 16 H 0.000077 0.000038 -0.000691 17 H -0.004491 -0.008379 0.006903 18 H -0.007151 0.007840 -0.004536 19 H 0.579162 -0.030755 -0.027855 20 H -0.030755 0.591321 -0.033827 21 H -0.027855 -0.033827 0.535926 Mulliken charges: 1 1 C -0.558891 2 C -0.031671 3 C 0.504772 4 C -0.118538 5 C -0.511930 6 H 0.123554 7 H 0.109745 8 H 0.117420 9 H 0.104265 10 H 0.109778 11 C -0.564567 12 H 0.109205 13 H 0.131057 14 H 0.123200 15 O -0.469142 16 H 0.244185 17 H 0.101404 18 H 0.109907 19 H 0.114134 20 H 0.108704 21 H 0.143408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192644 2 C 0.179640 3 C 0.504772 4 C 0.095505 5 C -0.161211 11 C -0.201104 15 O -0.224958 Electronic spatial extent (au): = 947.1192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0503 Y= 0.5849 Z= -1.0676 Tot= 1.6078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8655 YY= -46.5707 ZZ= -48.3320 XY= -0.8264 XZ= -1.9401 YZ= 1.4461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3906 YY= 0.6854 ZZ= -1.0759 XY= -0.8264 XZ= -1.9401 YZ= 1.4461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6820 YYY= -0.0038 ZZZ= 3.7528 XYY= -0.6231 XXY= -1.0799 XXZ= 2.7426 XZZ= -4.1989 YZZ= 3.6324 YYZ= 3.5882 XYZ= -1.8940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.6478 YYYY= -257.5811 ZZZZ= -199.3717 XXXY= 0.7210 XXXZ= 1.1423 YYYX= -0.8174 YYYZ= 1.5713 ZZZX= -8.3630 ZZZY= 8.7191 XXYY= -180.9055 XXZZ= -176.3674 YYZZ= -77.0603 XXYZ= 2.2468 YYXZ= -1.2286 ZZXY= -3.1866 N-N= 3.417255591163D+02 E-N=-1.410027510270D+03 KE= 3.109573771353D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.118014 29.127847 2 O -10.226461 15.963885 3 O -10.165801 15.955543 4 O -10.163781 15.955478 5 O -10.162036 15.955662 6 O -10.160320 15.953807 7 O -10.150534 15.955248 8 O -1.020422 2.499946 9 O -0.805026 1.491487 10 O -0.756905 1.336579 11 O -0.716791 1.394981 12 O -0.665393 1.327231 13 O -0.604970 1.393257 14 O -0.564648 1.583796 15 O -0.497467 1.313061 16 O -0.471634 1.030715 17 O -0.449580 0.985515 18 O -0.436362 1.273051 19 O -0.421036 1.219811 20 O -0.404569 1.065690 21 O -0.398561 1.145928 22 O -0.381854 1.085874 23 O -0.368468 1.385759 24 O -0.353762 1.327819 25 O -0.346013 1.491855 26 O -0.340727 1.250308 27 O -0.334794 1.283905 28 O -0.312854 1.588053 29 O -0.274119 2.136596 30 V -0.004495 0.428101 31 V 0.017650 0.326900 32 V 0.021601 0.300200 33 V 0.029527 0.349314 34 V 0.038217 0.400207 35 V 0.044707 0.327333 36 V 0.046089 0.293208 37 V 0.055789 0.254116 38 V 0.061298 0.269030 39 V 0.076740 0.294120 40 V 0.082358 0.321524 41 V 0.085257 0.356861 42 V 0.087873 0.288642 43 V 0.093846 0.351034 44 V 0.101047 0.366225 45 V 0.102890 0.400026 46 V 0.112375 0.391936 47 V 0.121453 0.429419 48 V 0.134104 0.362390 49 V 0.151413 0.637840 50 V 0.158158 0.785024 51 V 0.162338 0.785465 52 V 0.171001 0.732739 53 V 0.181452 0.690772 54 V 0.186481 0.781098 55 V 0.192677 0.670415 56 V 0.193990 0.954904 57 V 0.195614 0.850621 58 V 0.214062 0.796407 59 V 0.217762 0.577672 60 V 0.218622 0.969885 61 V 0.225028 0.712429 62 V 0.237037 0.965119 63 V 0.241384 0.983372 64 V 0.246479 1.094277 65 V 0.251264 1.178017 66 V 0.251829 0.930931 67 V 0.259914 1.009170 68 V 0.263655 0.930648 69 V 0.274941 0.774531 70 V 0.284865 1.123842 71 V 0.289518 0.923036 72 V 0.295940 1.301272 73 V 0.319780 1.101803 74 V 0.337757 1.022759 75 V 0.341791 0.964479 76 V 0.347416 0.866739 77 V 0.368611 1.380213 78 V 0.404779 0.895851 79 V 0.411012 0.894466 80 V 0.412905 1.025239 81 V 0.428032 1.031324 82 V 0.447740 0.988026 83 V 0.461701 0.982514 84 V 0.474212 1.173975 85 V 0.504118 1.102496 86 V 0.516862 1.418717 87 V 0.519935 1.355977 88 V 0.529402 1.777896 89 V 0.531126 1.250804 90 V 0.549596 1.522117 91 V 0.574026 1.489622 92 V 0.585690 1.878420 93 V 0.590085 1.795895 94 V 0.594521 1.717965 95 V 0.607079 1.569011 96 V 0.614297 1.505894 97 V 0.622086 1.564002 98 V 0.627320 1.613728 99 V 0.642051 1.603217 100 V 0.650985 1.523890 101 V 0.652893 1.665960 102 V 0.664226 1.623273 103 V 0.687927 1.681812 104 V 0.701041 1.634547 105 V 0.714806 1.756141 106 V 0.720881 1.783369 107 V 0.728891 1.843431 108 V 0.739317 1.747927 109 V 0.741121 1.850063 110 V 0.750892 1.931002 111 V 0.756708 1.868649 112 V 0.810769 1.953285 113 V 0.842899 1.467729 114 V 0.854097 1.862115 115 V 0.862911 1.700027 116 V 0.891393 1.682666 117 V 0.914629 1.566088 118 V 0.925219 1.684539 119 V 0.968540 1.913534 120 V 0.982062 1.775634 121 V 1.006863 1.813819 122 V 1.025619 1.783989 123 V 1.041743 1.764389 124 V 1.057862 1.856895 125 V 1.073713 1.755310 126 V 1.093525 1.972150 127 V 1.120286 1.926654 128 V 1.125873 1.870576 129 V 1.141120 1.938037 130 V 1.167463 2.079054 131 V 1.172262 2.156367 132 V 1.193656 2.052254 133 V 1.207975 2.069024 134 V 1.224753 1.937472 135 V 1.237661 2.087662 136 V 1.247533 2.068838 137 V 1.259333 2.189898 138 V 1.286748 2.027594 139 V 1.295391 2.226895 140 V 1.298497 2.256181 141 V 1.338534 2.194326 142 V 1.367217 2.523737 143 V 1.397653 2.409569 144 V 1.400293 2.506741 145 V 1.466765 2.478155 146 V 1.477550 2.623389 147 V 1.483927 2.250508 148 V 1.486620 2.517112 149 V 1.505832 2.352138 150 V 1.522098 2.377681 151 V 1.550757 2.625011 152 V 1.564343 2.752508 153 V 1.653552 2.833802 154 V 1.672472 2.451507 155 V 1.740667 2.510186 156 V 1.745882 2.491687 157 V 1.761019 2.729786 158 V 1.793490 2.570289 159 V 1.811620 2.720303 160 V 1.840005 2.976277 161 V 1.853099 2.734063 162 V 1.881498 2.734028 163 V 1.886639 2.763994 164 V 1.905457 2.785649 165 V 1.923776 2.746049 166 V 1.974543 2.913687 167 V 2.039764 2.886826 168 V 2.047500 2.926915 169 V 2.076530 2.967107 170 V 2.113236 3.265615 171 V 2.146468 3.055566 172 V 2.175903 3.729308 173 V 2.199951 3.774154 174 V 2.204614 3.643578 175 V 2.211069 3.820158 176 V 2.231262 3.737264 177 V 2.260174 3.938768 178 V 2.280674 3.943085 179 V 2.291584 3.825345 180 V 2.300771 3.755170 181 V 2.313672 3.956468 182 V 2.353516 4.069337 183 V 2.359809 3.929658 184 V 2.365952 3.915965 185 V 2.372821 3.791317 186 V 2.383728 3.790666 187 V 2.410530 3.688838 188 V 2.438100 3.481623 189 V 2.451824 3.500756 190 V 2.460640 3.718198 191 V 2.482160 3.467166 192 V 2.494525 3.468043 193 V 2.505361 3.814196 194 V 2.526935 3.377974 195 V 2.555371 3.621973 196 V 2.606392 4.036677 197 V 2.658622 4.038345 198 V 2.694857 4.002320 199 V 2.703291 4.087818 200 V 2.724084 4.148612 201 V 2.736897 4.367514 202 V 2.759010 4.315182 203 V 2.771523 4.539793 204 V 2.840894 4.655833 205 V 2.852999 4.275142 206 V 2.879525 4.686309 207 V 2.893278 4.916571 208 V 2.909630 5.076800 209 V 2.920819 4.711190 210 V 2.988472 4.965848 211 V 3.031367 5.450995 212 V 3.045409 5.681952 213 V 3.205357 5.426911 214 V 3.211347 5.964779 215 V 3.216937 5.933918 216 V 3.248232 6.075655 217 V 3.258845 5.999533 218 V 3.272297 5.956973 219 V 3.322474 5.885465 220 V 3.349795 5.568937 221 V 3.354968 5.655447 222 V 3.376757 5.408755 223 V 3.396942 5.309674 224 V 3.427171 5.484972 225 V 3.438075 5.543709 226 V 3.468211 5.518468 227 V 3.489787 5.530926 228 V 3.504927 5.916195 229 V 3.535394 5.921734 230 V 3.581913 5.986628 231 V 3.603722 5.678114 232 V 3.612654 5.618665 233 V 3.626653 5.593935 234 V 3.636939 5.705821 235 V 3.647983 5.923200 236 V 3.664208 5.711602 237 V 3.686639 5.746917 238 V 3.706967 5.655501 239 V 3.744150 5.950047 240 V 3.804070 5.627230 241 V 3.861733 5.749072 242 V 3.909952 5.917364 243 V 3.916286 6.021309 244 V 4.003932 5.857136 245 V 4.045477 5.915575 246 V 4.134531 6.431292 247 V 4.209101 6.195711 248 V 4.225288 6.173631 249 V 4.239306 6.267824 250 V 4.256121 6.275963 251 V 4.261554 6.300634 252 V 4.265213 6.238436 253 V 4.296210 6.489132 254 V 4.366749 6.743066 255 V 4.436642 6.880205 256 V 4.459405 7.147179 257 V 4.554599 7.439050 258 V 4.581763 7.439090 259 V 5.194492 11.814107 260 V 5.449334 11.914662 261 V 5.837784 12.252254 262 V 6.922308 10.313830 263 V 7.046280 10.433814 264 V 7.110352 10.497112 265 V 7.213755 10.631184 266 V 7.377888 10.827962 267 V 23.813117 60.256299 268 V 23.922050 60.338110 269 V 23.948427 60.321918 270 V 24.006037 60.382973 271 V 24.045449 60.390880 272 V 24.114977 60.441738 273 V 50.040496 123.679774 Total kinetic energy from orbitals= 3.109573771353D+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: C6H14O 3-methyl-3-pentanol conformer 2 Storage needed: 225204 in NPA, 299403 in NBO (********** available) GSVD: LWork= 29537 too small for GESVD, short by 59115 words or 59115 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.00919 2 C 1 S Val( 2S) 1.08280 -0.23682 3 C 1 S Ryd( 3S) 0.00087 0.69476 4 C 1 S Ryd( 4S) 0.00021 0.81808 5 C 1 S Ryd( 5S) 0.00000 23.33073 6 C 1 px Val( 2p) 1.10001 -0.07524 7 C 1 px Ryd( 4p) 0.00194 0.58235 8 C 1 px Ryd( 3p) 0.00033 0.21122 9 C 1 px Ryd( 5p) 0.00009 3.22484 10 C 1 py Val( 2p) 1.17814 -0.07732 11 C 1 py Ryd( 4p) 0.00167 0.57018 12 C 1 py Ryd( 3p) 0.00009 0.25645 13 C 1 py Ryd( 5p) 0.00005 3.26882 14 C 1 pz Val( 2p) 1.20490 -0.07882 15 C 1 pz Ryd( 4p) 0.00104 0.54266 16 C 1 pz Ryd( 3p) 0.00007 0.22960 17 C 1 pz Ryd( 5p) 0.00003 3.23266 18 C 1 dxy Ryd( 3d) 0.00104 1.96651 19 C 1 dxy Ryd( 4d) 0.00006 2.96453 20 C 1 dxz Ryd( 3d) 0.00033 1.78178 21 C 1 dxz Ryd( 4d) 0.00007 2.72180 22 C 1 dyz Ryd( 3d) 0.00097 1.84809 23 C 1 dyz Ryd( 4d) 0.00004 2.80845 24 C 1 dx2y2 Ryd( 3d) 0.00066 1.87755 25 C 1 dx2y2 Ryd( 4d) 0.00004 2.85960 26 C 1 dz2 Ryd( 3d) 0.00149 1.96733 27 C 1 dz2 Ryd( 4d) 0.00004 2.97101 28 C 2 S Cor( 1S) 1.99919 -10.01769 29 C 2 S Val( 2S) 1.01984 -0.21896 30 C 2 S Ryd( 4S) 0.00208 1.04118 31 C 2 S Ryd( 3S) 0.00044 0.80977 32 C 2 S Ryd( 5S) 0.00000 23.17478 33 C 2 px Val( 2p) 1.03341 -0.07415 34 C 2 px Ryd( 4p) 0.00217 0.65814 35 C 2 px Ryd( 3p) 0.00069 0.51483 36 C 2 px Ryd( 5p) 0.00015 3.25231 37 C 2 py Val( 2p) 1.14154 -0.08305 38 C 2 py Ryd( 4p) 0.00262 0.58144 39 C 2 py Ryd( 3p) 0.00031 0.35265 40 C 2 py Ryd( 5p) 0.00009 3.31682 41 C 2 pz Val( 2p) 1.17606 -0.07669 42 C 2 pz Ryd( 4p) 0.00476 0.68299 43 C 2 pz Ryd( 3p) 0.00023 0.30371 44 C 2 pz Ryd( 5p) 0.00007 3.37292 45 C 2 dxy Ryd( 3d) 0.00114 1.63904 46 C 2 dxy Ryd( 4d) 0.00014 3.37359 47 C 2 dxz Ryd( 3d) 0.00053 1.52928 48 C 2 dxz Ryd( 4d) 0.00025 3.12037 49 C 2 dyz Ryd( 3d) 0.00086 1.54913 50 C 2 dyz Ryd( 4d) 0.00013 3.20221 51 C 2 dx2y2 Ryd( 3d) 0.00076 1.62174 52 C 2 dx2y2 Ryd( 4d) 0.00035 3.41176 53 C 2 dz2 Ryd( 3d) 0.00170 1.64008 54 C 2 dz2 Ryd( 4d) 0.00012 3.41565 55 C 3 S Cor( 1S) 1.99907 -10.09798 56 C 3 S Val( 2S) 0.89743 -0.20215 57 C 3 S Ryd( 3S) 0.00122 1.05529 58 C 3 S Ryd( 4S) 0.00037 1.29030 59 C 3 S Ryd( 5S) 0.00001 23.00260 60 C 3 px Val( 2p) 1.04587 -0.09003 61 C 3 px Ryd( 4p) 0.00452 0.91094 62 C 3 px Ryd( 3p) 0.00064 0.88438 63 C 3 px Ryd( 5p) 0.00012 2.99681 64 C 3 py Val( 2p) 1.04456 -0.09167 65 C 3 py Ryd( 4p) 0.00360 0.89423 66 C 3 py Ryd( 3p) 0.00097 0.79458 67 C 3 py Ryd( 5p) 0.00004 2.92088 68 C 3 pz Val( 2p) 0.72292 -0.06632 69 C 3 pz Ryd( 4p) 0.00587 0.85238 70 C 3 pz Ryd( 3p) 0.00074 0.77665 71 C 3 pz Ryd( 5p) 0.00002 2.95370 72 C 3 dxy Ryd( 3d) 0.00085 2.31113 73 C 3 dxy Ryd( 4d) 0.00021 2.85380 74 C 3 dxz Ryd( 3d) 0.00078 2.36883 75 C 3 dxz Ryd( 4d) 0.00040 2.53744 76 C 3 dyz Ryd( 3d) 0.00100 2.36309 77 C 3 dyz Ryd( 4d) 0.00030 2.62830 78 C 3 dx2y2 Ryd( 3d) 0.00070 2.30211 79 C 3 dx2y2 Ryd( 4d) 0.00036 2.81377 80 C 3 dz2 Ryd( 3d) 0.00166 2.62346 81 C 3 dz2 Ryd( 4d) 0.00026 2.78271 82 C 4 S Cor( 1S) 1.99919 -10.02184 83 C 4 S Val( 2S) 1.02447 -0.22503 84 C 4 S Ryd( 4S) 0.00204 1.02058 85 C 4 S Ryd( 3S) 0.00049 0.80584 86 C 4 S Ryd( 5S) 0.00000 23.17730 87 C 4 px Val( 2p) 1.03518 -0.07856 88 C 4 px Ryd( 4p) 0.00228 0.64942 89 C 4 px Ryd( 3p) 0.00069 0.51754 90 C 4 px Ryd( 5p) 0.00015 3.24560 91 C 4 py Val( 2p) 1.14830 -0.08743 92 C 4 py Ryd( 4p) 0.00286 0.59048 93 C 4 py Ryd( 3p) 0.00033 0.35651 94 C 4 py Ryd( 5p) 0.00008 3.30582 95 C 4 pz Val( 2p) 1.17326 -0.08240 96 C 4 pz Ryd( 4p) 0.00376 0.66753 97 C 4 pz Ryd( 3p) 0.00021 0.31125 98 C 4 pz Ryd( 5p) 0.00007 3.33714 99 C 4 dxy Ryd( 3d) 0.00107 1.60224 100 C 4 dxy Ryd( 4d) 0.00017 3.35415 101 C 4 dxz Ryd( 3d) 0.00059 1.51994 102 C 4 dxz Ryd( 4d) 0.00026 3.15883 103 C 4 dyz Ryd( 3d) 0.00080 1.51287 104 C 4 dyz Ryd( 4d) 0.00015 3.17735 105 C 4 dx2y2 Ryd( 3d) 0.00083 1.60850 106 C 4 dx2y2 Ryd( 4d) 0.00036 3.43517 107 C 4 dz2 Ryd( 3d) 0.00172 1.61734 108 C 4 dz2 Ryd( 4d) 0.00011 3.44479 109 C 5 S Cor( 1S) 1.99936 -10.02258 110 C 5 S Val( 2S) 1.08303 -0.25046 111 C 5 S Ryd( 3S) 0.00095 0.69686 112 C 5 S Ryd( 4S) 0.00021 0.82769 113 C 5 S Ryd( 5S) 0.00000 23.28155 114 C 5 px Val( 2p) 1.11120 -0.08940 115 C 5 px Ryd( 4p) 0.00254 0.54161 116 C 5 px Ryd( 3p) 0.00035 0.21093 117 C 5 px Ryd( 5p) 0.00009 3.22290 118 C 5 py Val( 2p) 1.18650 -0.09101 119 C 5 py Ryd( 4p) 0.00187 0.53222 120 C 5 py Ryd( 3p) 0.00010 0.25752 121 C 5 py Ryd( 5p) 0.00004 3.26065 122 C 5 pz Val( 2p) 1.18866 -0.09097 123 C 5 pz Ryd( 4p) 0.00102 0.51590 124 C 5 pz Ryd( 3p) 0.00007 0.23642 125 C 5 pz Ryd( 5p) 0.00004 3.23027 126 C 5 dxy Ryd( 3d) 0.00097 1.91667 127 C 5 dxy Ryd( 4d) 0.00006 2.93526 128 C 5 dxz Ryd( 3d) 0.00040 1.77048 129 C 5 dxz Ryd( 4d) 0.00010 2.74659 130 C 5 dyz Ryd( 3d) 0.00072 1.77732 131 C 5 dyz Ryd( 4d) 0.00003 2.75862 132 C 5 dx2y2 Ryd( 3d) 0.00088 1.87715 133 C 5 dx2y2 Ryd( 4d) 0.00005 2.89467 134 C 5 dz2 Ryd( 3d) 0.00153 1.95513 135 C 5 dz2 Ryd( 4d) 0.00005 2.98593 136 H 6 S Val( 1S) 0.79229 0.03719 137 H 6 S Ryd( 2S) 0.00076 0.66469 138 H 6 S Ryd( 3S) 0.00009 2.11961 139 H 6 px Ryd( 2p) 0.00020 2.52954 140 H 6 py Ryd( 2p) 0.00013 2.31324 141 H 6 pz Ryd( 2p) 0.00011 2.04820 142 H 7 S Val( 1S) 0.80813 0.02786 143 H 7 S Ryd( 2S) 0.00140 0.74739 144 H 7 S Ryd( 3S) 0.00010 2.06378 145 H 7 px Ryd( 2p) 0.00015 2.07961 146 H 7 py Ryd( 2p) 0.00011 1.97692 147 H 7 pz Ryd( 2p) 0.00026 2.79763 148 H 8 S Val( 1S) 0.80592 0.03242 149 H 8 S Ryd( 2S) 0.00085 0.69500 150 H 8 S Ryd( 3S) 0.00009 2.13759 151 H 8 px Ryd( 2p) 0.00014 2.11713 152 H 8 py Ryd( 2p) 0.00023 2.64928 153 H 8 pz Ryd( 2p) 0.00013 2.11288 154 H 9 S Val( 1S) 0.80294 0.03542 155 H 9 S Ryd( 2S) 0.00112 0.78567 156 H 9 S Ryd( 3S) 0.00011 2.16638 157 H 9 px Ryd( 2p) 0.00015 2.26937 158 H 9 py Ryd( 2p) 0.00013 2.16899 159 H 9 pz Ryd( 2p) 0.00028 2.88143 160 H 10 S Val( 1S) 0.79620 0.04575 161 H 10 S Ryd( 2S) 0.00127 0.89136 162 H 10 S Ryd( 3S) 0.00013 2.03940 163 H 10 px Ryd( 2p) 0.00015 2.28699 164 H 10 py Ryd( 2p) 0.00028 2.81890 165 H 10 pz Ryd( 2p) 0.00012 2.22039 166 C 11 S Cor( 1S) 1.99926 -10.01319 167 C 11 S Val( 2S) 1.08093 -0.24363 168 C 11 S Ryd( 4S) 0.00060 1.01638 169 C 11 S Ryd( 3S) 0.00023 0.53062 170 C 11 S Ryd( 5S) 0.00000 23.33357 171 C 11 px Val( 2p) 1.20965 -0.09192 172 C 11 px Ryd( 4p) 0.00246 0.63094 173 C 11 px Ryd( 3p) 0.00021 0.29303 174 C 11 px Ryd( 5p) 0.00002 3.31026 175 C 11 py Val( 2p) 1.11131 -0.09236 176 C 11 py Ryd( 4p) 0.00208 0.55035 177 C 11 py Ryd( 3p) 0.00044 0.21369 178 C 11 py Ryd( 5p) 0.00007 3.28685 179 C 11 pz Val( 2p) 1.18620 -0.09195 180 C 11 pz Ryd( 4p) 0.00248 0.56814 181 C 11 pz Ryd( 3p) 0.00010 0.22680 182 C 11 pz Ryd( 5p) 0.00004 3.30455 183 C 11 dxy Ryd( 3d) 0.00106 1.61857 184 C 11 dxy Ryd( 4d) 0.00016 3.29322 185 C 11 dxz Ryd( 3d) 0.00076 1.48093 186 C 11 dxz Ryd( 4d) 0.00004 3.10150 187 C 11 dyz Ryd( 3d) 0.00098 1.52588 188 C 11 dyz Ryd( 4d) 0.00015 3.12624 189 C 11 dx2y2 Ryd( 3d) 0.00120 1.56844 190 C 11 dx2y2 Ryd( 4d) 0.00010 3.18363 191 C 11 dz2 Ryd( 3d) 0.00159 1.65895 192 C 11 dz2 Ryd( 4d) 0.00008 3.33962 193 H 12 S Val( 1S) 0.80323 0.03239 194 H 12 S Ryd( 2S) 0.00089 0.81523 195 H 12 S Ryd( 3S) 0.00008 2.04724 196 H 12 px Ryd( 2p) 0.00018 2.54814 197 H 12 py Ryd( 2p) 0.00020 2.36999 198 H 12 pz Ryd( 2p) 0.00011 2.06817 199 H 13 S Val( 1S) 0.78835 0.04739 200 H 13 S Ryd( 2S) 0.00078 0.89431 201 H 13 S Ryd( 3S) 0.00008 1.96518 202 H 13 px Ryd( 2p) 0.00018 2.55281 203 H 13 py Ryd( 2p) 0.00018 2.37150 204 H 13 pz Ryd( 2p) 0.00011 2.09651 205 H 14 S Val( 1S) 0.79522 0.03411 206 H 14 S Ryd( 2S) 0.00069 0.80887 207 H 14 S Ryd( 3S) 0.00008 2.05004 208 H 14 px Ryd( 2p) 0.00012 1.99834 209 H 14 py Ryd( 2p) 0.00012 2.14106 210 H 14 pz Ryd( 2p) 0.00025 2.85983 211 O 15 S Cor( 1S) 1.99977 -18.89878 212 O 15 S Val( 2S) 1.67519 -0.89600 213 O 15 S Ryd( 4S) 0.00019 2.24663 214 O 15 S Ryd( 3S) 0.00016 1.55462 215 O 15 S Ryd( 5S) 0.00000 49.39342 216 O 15 px Val( 2p) 1.74474 -0.28460 217 O 15 px Ryd( 3p) 0.00292 0.76981 218 O 15 px Ryd( 4p) 0.00014 1.16675 219 O 15 px Ryd( 5p) 0.00002 5.25636 220 O 15 py Val( 2p) 1.81982 -0.28639 221 O 15 py Ryd( 3p) 0.00368 0.64537 222 O 15 py Ryd( 4p) 0.00012 1.17815 223 O 15 py Ryd( 5p) 0.00002 5.17255 224 O 15 pz Val( 2p) 1.50477 -0.29018 225 O 15 pz Ryd( 3p) 0.00201 0.52605 226 O 15 pz Ryd( 4p) 0.00036 1.00891 227 O 15 pz Ryd( 5p) 0.00001 5.21226 228 O 15 dxy Ryd( 3d) 0.00400 1.87758 229 O 15 dxy Ryd( 4d) 0.00001 6.91912 230 O 15 dxz Ryd( 3d) 0.00192 1.89035 231 O 15 dxz Ryd( 4d) 0.00004 7.00815 232 O 15 dyz Ryd( 3d) 0.00176 1.86945 233 O 15 dyz Ryd( 4d) 0.00005 6.99523 234 O 15 dx2y2 Ryd( 3d) 0.00235 1.55623 235 O 15 dx2y2 Ryd( 4d) 0.00001 6.79712 236 O 15 dz2 Ryd( 3d) 0.00326 1.98211 237 O 15 dz2 Ryd( 4d) 0.00002 7.04848 238 H 16 S Val( 1S) 0.53747 0.12438 239 H 16 S Ryd( 2S) 0.00069 1.43043 240 H 16 S Ryd( 3S) 0.00040 1.47997 241 H 16 px Ryd( 2p) 0.00048 2.52223 242 H 16 py Ryd( 2p) 0.00063 2.34648 243 H 16 pz Ryd( 2p) 0.00041 2.31411 244 H 17 S Val( 1S) 0.80433 0.03926 245 H 17 S Ryd( 2S) 0.00089 0.75806 246 H 17 S Ryd( 3S) 0.00012 2.20167 247 H 17 px Ryd( 2p) 0.00015 2.27102 248 H 17 py Ryd( 2p) 0.00013 2.18825 249 H 17 pz Ryd( 2p) 0.00027 2.87297 250 H 18 S Val( 1S) 0.79616 0.04950 251 H 18 S Ryd( 2S) 0.00119 0.91567 252 H 18 S Ryd( 3S) 0.00013 2.02987 253 H 18 px Ryd( 2p) 0.00015 2.28372 254 H 18 py Ryd( 2p) 0.00026 2.80220 255 H 18 pz Ryd( 2p) 0.00013 2.26147 256 H 19 S Val( 1S) 0.80031 0.04387 257 H 19 S Ryd( 2S) 0.00079 0.65356 258 H 19 S Ryd( 3S) 0.00009 2.15649 259 H 19 px Ryd( 2p) 0.00020 2.53670 260 H 19 py Ryd( 2p) 0.00013 2.36556 261 H 19 pz Ryd( 2p) 0.00009 2.02094 262 H 20 S Val( 1S) 0.80932 0.04143 263 H 20 S Ryd( 2S) 0.00081 0.69206 264 H 20 S Ryd( 3S) 0.00010 2.16567 265 H 20 px Ryd( 2p) 0.00014 2.13330 266 H 20 py Ryd( 2p) 0.00021 2.58826 267 H 20 pz Ryd( 2p) 0.00014 2.19610 268 H 21 S Val( 1S) 0.78718 0.05935 269 H 21 S Ryd( 2S) 0.00085 0.88022 270 H 21 S Ryd( 3S) 0.00012 1.95852 271 H 21 px Ryd( 2p) 0.00014 2.10054 272 H 21 py Ryd( 2p) 0.00011 2.02217 273 H 21 pz Ryd( 2p) 0.00024 2.80317 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 O 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.57634 1.99937 4.56584 0.01113 6.57634 C 2 -0.38964 1.99919 4.37086 0.01959 6.38964 C 3 0.26552 1.99907 3.71077 0.02463 5.73448 C 4 -0.39941 1.99919 4.38121 0.01901 6.39941 C 5 -0.58082 1.99936 4.56939 0.01206 6.58082 H 6 0.20641 0.00000 0.79229 0.00129 0.79359 H 7 0.18985 0.00000 0.80813 0.00202 0.81015 H 8 0.19264 0.00000 0.80592 0.00144 0.80736 H 9 0.19527 0.00000 0.80294 0.00179 0.80473 H 10 0.20185 0.00000 0.79620 0.00195 0.79815 C 11 -0.60217 1.99926 4.58809 0.01482 6.60217 H 12 0.19530 0.00000 0.80323 0.00147 0.80470 H 13 0.21032 0.00000 0.78835 0.00133 0.78968 H 14 0.20353 0.00000 0.79522 0.00126 0.79647 O 15 -0.76734 1.99977 6.74452 0.02306 8.76734 H 16 0.45993 0.00000 0.53747 0.00261 0.54007 H 17 0.19410 0.00000 0.80433 0.00157 0.80590 H 18 0.20198 0.00000 0.79616 0.00187 0.79802 H 19 0.19838 0.00000 0.80031 0.00131 0.80162 H 20 0.18927 0.00000 0.80932 0.00141 0.81073 H 21 0.21136 0.00000 0.78718 0.00146 0.78864 ======================================================================= * Total * -0.00000 13.99522 43.85771 0.14707 58.00000 Natural Population -------------------------------------------------------- Core 13.99522 ( 99.9658% of 14) Valence 43.85771 ( 99.6766% of 44) Natural Minimal Basis 57.85293 ( 99.7464% of 58) Natural Rydberg Basis 0.14707 ( 0.2536% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.48) C 2 [core]2S( 1.02)2p( 3.35)4p( 0.01) C 3 [core]2S( 0.90)2p( 2.81)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.36)3d( 0.01)4p( 0.01) C 5 [core]2S( 1.08)2p( 3.49)4p( 0.01) H 6 1S( 0.79) H 7 1S( 0.81) H 8 1S( 0.81) H 9 1S( 0.80) H 10 1S( 0.80) C 11 [core]2S( 1.08)2p( 3.51)3d( 0.01)4p( 0.01) H 12 1S( 0.80) H 13 1S( 0.79) H 14 1S( 0.80) O 15 [core]2S( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 16 1S( 0.54) H 17 1S( 0.80) H 18 1S( 0.80) H 19 1S( 0.80) H 20 1S( 0.81) H 21 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 57.60825 0.39175 7 20 0 2 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99521 ( 99.966% of 14) Valence Lewis 43.61305 ( 99.121% of 44) ================== ============================ Total Lewis 57.60825 ( 99.325% of 58) ----------------------------------------------------- Valence non-Lewis 0.30156 ( 0.520% of 58) Rydberg non-Lewis 0.09019 ( 0.156% of 58) ================== ============================ Total non-Lewis 0.39175 ( 0.675% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98914) BD ( 1) C 1 - C 2 ( 49.19%) 0.7013* C 1 s( 29.76%)p 2.36( 70.16%)d 0.00( 0.08%) 0.0003 0.5451 0.0226 0.0013 -0.0001 -0.7394 0.0022 -0.0136 0.0021 -0.3247 0.0165 -0.0045 -0.0014 -0.2212 0.0073 -0.0037 -0.0006 0.0159 -0.0007 0.0116 -0.0011 0.0059 -0.0011 0.0151 -0.0005 -0.0122 0.0016 ( 50.81%) 0.7128* C 2 s( 28.41%)p 2.52( 71.52%)d 0.00( 0.07%) 0.0001 0.5322 0.0277 -0.0050 -0.0001 0.7388 -0.0220 -0.0095 -0.0020 0.3490 0.0160 -0.0041 0.0002 0.2161 0.0070 -0.0024 0.0002 0.0179 0.0013 0.0098 0.0014 0.0084 -0.0026 0.0093 0.0031 -0.0107 0.0004 2. (1.98776) BD ( 1) C 1 - H 19 ( 59.89%) 0.7739* C 1 s( 23.05%)p 3.33( 76.85%)d 0.00( 0.09%) -0.0001 0.4801 -0.0057 0.0016 0.0002 0.6522 -0.0029 -0.0075 -0.0002 -0.5563 -0.0129 0.0026 -0.0004 -0.1827 -0.0067 0.0008 0.0001 -0.0234 -0.0023 -0.0088 -0.0001 0.0095 -0.0018 0.0019 0.0002 -0.0141 0.0013 ( 40.11%) 0.6333* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 -0.0122 0.0091 0.0030 3. (1.98887) BD ( 1) C 1 - H 20 ( 59.55%) 0.7717* C 1 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) -0.0000 0.4839 -0.0063 -0.0014 -0.0002 0.1581 -0.0142 -0.0033 0.0005 0.7443 -0.0006 0.0001 0.0002 -0.4309 -0.0072 0.0010 -0.0012 0.0053 0.0017 -0.0040 -0.0011 -0.0237 -0.0000 -0.0173 -0.0016 -0.0039 0.0002 ( 40.45%) 0.6360* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0040 -0.0135 0.0077 4. (1.98845) BD ( 1) C 1 - H 21 ( 60.65%) 0.7788* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 0.4877 -0.0083 -0.0013 0.0001 0.0275 -0.0121 -0.0027 0.0011 0.1721 -0.0034 -0.0004 -0.0006 0.8548 0.0043 -0.0026 0.0009 -0.0004 -0.0002 -0.0007 0.0007 0.0095 0.0004 -0.0001 -0.0007 0.0286 0.0012 ( 39.35%) 0.6273* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0001 0.0006 -0.0031 -0.0154 5. (1.97038) BD ( 1) C 2 - C 3 ( 49.20%) 0.7014* C 2 s( 28.54%)p 2.50( 71.34%)d 0.00( 0.12%) 0.0004 0.5342 0.0023 -0.0033 0.0003 -0.6690 0.0032 0.0126 0.0042 0.4659 0.0024 -0.0064 0.0003 0.2203 -0.0043 -0.0011 0.0015 -0.0251 0.0007 -0.0129 0.0008 0.0109 -0.0035 0.0086 0.0000 -0.0143 0.0022 ( 50.80%) 0.7127* C 3 s( 27.13%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 -0.0009 0.0008 0.0002 0.7045 0.0126 -0.0028 -0.0005 -0.4311 -0.0025 0.0015 -0.0007 -0.2132 -0.0125 0.0055 -0.0013 -0.0169 -0.0009 -0.0082 -0.0008 0.0051 0.0009 0.0091 0.0012 -0.0139 -0.0073 6. (1.97436) BD ( 1) C 2 - H 17 ( 59.65%) 0.7723* C 2 s( 21.46%)p 3.65( 78.43%)d 0.00( 0.11%) 0.0002 -0.4631 0.0134 -0.0047 0.0000 0.0132 0.0102 -0.0021 -0.0016 0.1356 -0.0125 0.0011 -0.0002 0.8748 0.0089 0.0085 0.0024 0.0030 -0.0028 -0.0061 0.0021 -0.0028 -0.0040 -0.0017 0.0032 -0.0308 -0.0041 ( 40.35%) 0.6353* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0000 -0.0005 -0.0040 -0.0162 7. (1.97626) BD ( 1) C 2 - H 18 ( 60.16%) 0.7757* C 2 s( 21.63%)p 3.62( 78.27%)d 0.00( 0.10%) 0.0001 -0.4649 0.0130 -0.0043 0.0001 0.0647 0.0107 -0.0021 -0.0020 0.8004 0.0056 0.0092 0.0025 -0.3708 -0.0122 -0.0035 -0.0009 -0.0051 -0.0007 0.0064 -0.0023 0.0220 0.0014 0.0179 0.0063 0.0063 -0.0001 ( 39.84%) 0.6312* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0001 -0.0021 -0.0153 0.0064 8. (1.97645) BD ( 1) C 3 - C 4 ( 50.23%) 0.7087* C 3 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) 0.0002 0.5225 -0.0065 -0.0000 0.0001 -0.7089 -0.0097 0.0026 0.0012 -0.4195 0.0028 0.0004 -0.0006 -0.2181 -0.0044 0.0031 -0.0007 0.0161 0.0004 0.0099 0.0028 0.0068 0.0019 0.0092 0.0003 -0.0129 -0.0054 ( 49.77%) 0.7055* C 4 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.11%) 0.0003 0.5353 0.0008 -0.0044 0.0003 0.6667 0.0002 -0.0121 -0.0042 0.4541 0.0050 -0.0065 0.0000 0.2476 -0.0067 -0.0017 0.0014 0.0237 -0.0005 0.0126 0.0003 0.0119 -0.0035 0.0086 -0.0002 -0.0137 0.0024 9. (1.98234) BD ( 1) C 3 - C 11 ( 50.27%) 0.7090* C 3 s( 26.92%)p 2.71( 73.00%)d 0.00( 0.07%) 0.0002 0.5189 -0.0029 0.0022 0.0003 0.0082 -0.0033 0.0009 0.0003 0.7950 -0.0037 -0.0000 0.0001 -0.3128 -0.0030 0.0021 -0.0007 -0.0002 -0.0002 -0.0007 0.0003 -0.0164 -0.0036 -0.0176 0.0006 -0.0106 -0.0046 ( 49.73%) 0.7052* C 11 s( 29.89%)p 2.34( 69.99%)d 0.00( 0.12%) 0.0003 0.5467 0.0044 -0.0031 0.0007 -0.0130 0.0007 0.0005 -0.0001 -0.7718 0.0012 0.0165 0.0017 0.3218 -0.0134 -0.0044 0.0001 0.0008 0.0001 -0.0015 0.0007 -0.0225 0.0019 -0.0242 0.0011 -0.0100 0.0009 10. (1.98980) BD ( 1) C 3 - O 15 ( 32.18%) 0.5672* C 3 s( 18.60%)p 4.37( 81.26%)d 0.01( 0.14%) -0.0000 0.4309 0.0183 -0.0028 -0.0013 -0.0021 -0.0122 0.0002 -0.0032 0.0727 0.0052 -0.0018 0.0013 0.8979 -0.0284 -0.0066 0.0012 -0.0008 -0.0010 -0.0012 -0.0061 0.0060 0.0037 0.0015 0.0006 0.0356 -0.0068 ( 67.82%) 0.8236* O 15 s( 32.13%)p 2.11( 67.68%)d 0.01( 0.19%) 0.0000 0.5668 0.0046 -0.0068 -0.0000 -0.0444 0.0007 0.0042 0.0015 -0.0350 0.0003 -0.0026 -0.0011 -0.8205 0.0136 0.0139 -0.0000 -0.0074 0.0011 0.0157 0.0006 -0.0058 -0.0002 0.0036 -0.0004 0.0399 0.0020 11. (1.98950) BD ( 1) C 4 - C 5 ( 50.32%) 0.7093* C 4 s( 28.03%)p 2.56( 71.89%)d 0.00( 0.08%) 0.0001 0.5287 0.0282 -0.0036 0.0000 -0.7408 0.0232 0.0092 0.0021 0.3343 0.0147 -0.0041 0.0002 0.2397 0.0071 -0.0028 0.0001 -0.0181 -0.0011 -0.0112 -0.0017 0.0094 -0.0031 0.0104 0.0030 -0.0102 0.0002 ( 49.68%) 0.7049* C 5 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.08%) 0.0003 0.5479 0.0218 0.0002 0.0000 0.7414 -0.0029 -0.0135 -0.0021 -0.3062 0.0161 0.0032 -0.0015 -0.2334 0.0091 0.0030 -0.0010 -0.0148 0.0006 -0.0111 0.0004 0.0059 -0.0011 0.0161 -0.0011 -0.0116 0.0012 12. (1.97314) BD ( 1) C 4 - H 9 ( 59.74%) 0.7729* C 4 s( 21.60%)p 3.63( 78.30%)d 0.00( 0.10%) 0.0002 -0.4645 0.0130 -0.0046 0.0001 -0.0095 -0.0082 0.0022 0.0016 0.0806 -0.0124 0.0008 0.0001 0.8809 0.0068 0.0081 0.0024 -0.0033 0.0026 0.0033 -0.0009 0.0006 -0.0036 -0.0019 0.0031 -0.0312 -0.0046 ( 40.26%) 0.6345* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0017 -0.0001 0.0006 -0.0031 -0.0166 13. (1.97689) BD ( 1) C 4 - H 10 ( 60.16%) 0.7757* C 4 s( 21.75%)p 3.59( 78.15%)d 0.00( 0.09%) 0.0001 -0.4662 0.0130 -0.0045 0.0001 -0.0658 -0.0088 0.0025 0.0023 0.8207 0.0058 0.0092 0.0024 -0.3214 -0.0124 -0.0029 -0.0009 0.0041 0.0013 -0.0050 0.0018 0.0203 0.0012 0.0192 0.0066 0.0084 0.0004 ( 39.84%) 0.6312* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0001 0.0022 -0.0159 0.0055 14. (1.98783) BD ( 1) C 5 - H 6 ( 60.30%) 0.7766* C 5 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) 0.0001 -0.4809 0.0048 -0.0023 -0.0002 0.6524 -0.0002 0.0080 -0.0001 0.5255 0.0137 0.0022 0.0002 0.2563 0.0081 0.0010 0.0002 -0.0227 -0.0018 -0.0105 -0.0014 -0.0111 0.0014 -0.0037 0.0000 0.0116 -0.0008 ( 39.70%) 0.6300* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0118 -0.0086 -0.0039 15. (1.98869) BD ( 1) C 5 - H 7 ( 59.65%) 0.7723* C 5 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 0.4826 -0.0083 -0.0013 -0.0000 -0.0496 0.0169 -0.0031 -0.0004 0.0784 -0.0008 0.0010 -0.0005 0.8702 0.0023 0.0018 0.0008 -0.0002 0.0007 0.0002 -0.0024 0.0048 -0.0006 0.0012 -0.0011 0.0298 0.0017 ( 40.35%) 0.6352* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0001 0.0024 -0.0002 -0.0159 16. (1.98910) BD ( 1) C 5 - H 8 ( 59.75%) 0.7730* C 5 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) -0.0000 0.4850 -0.0072 -0.0011 -0.0001 -0.1415 0.0145 -0.0041 -0.0005 0.7889 0.0005 0.0001 0.0003 -0.3480 -0.0047 -0.0003 -0.0010 -0.0051 -0.0018 0.0028 0.0012 -0.0198 -0.0005 -0.0208 -0.0010 -0.0083 0.0002 ( 40.25%) 0.6345* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0037 -0.0141 0.0064 17. (1.98732) BD ( 1) C 11 - H 12 ( 59.79%) 0.7732* C 11 s( 23.18%)p 3.31( 76.72%)d 0.00( 0.10%) 0.0001 -0.4815 0.0011 -0.0004 0.0004 0.7089 0.0092 0.0006 0.0002 -0.4534 0.0141 -0.0057 -0.0004 -0.2422 -0.0126 -0.0007 -0.0005 0.0191 0.0049 0.0165 -0.0007 -0.0050 -0.0033 -0.0136 -0.0008 0.0108 0.0017 ( 40.21%) 0.6341* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0002 -0.0121 0.0089 0.0031 18. (1.98759) BD ( 1) C 11 - H 13 ( 60.53%) 0.7780* C 11 s( 23.65%)p 3.22( 76.25%)d 0.00( 0.09%) -0.0001 0.4863 -0.0010 0.0013 -0.0002 0.7041 0.0093 0.0013 0.0004 0.4428 -0.0114 0.0063 0.0009 0.2654 0.0091 0.0008 0.0000 0.0183 0.0046 0.0162 0.0005 0.0069 0.0023 0.0123 0.0016 -0.0102 -0.0012 ( 39.47%) 0.6283* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0001 -0.0120 -0.0081 -0.0051 19. (1.98307) BD ( 1) C 11 - H 14 ( 60.10%) 0.7753* C 11 s( 23.20%)p 3.31( 76.69%)d 0.00( 0.10%) 0.0002 -0.4817 0.0014 -0.0023 0.0001 -0.0125 0.0008 0.0001 -0.0002 0.0244 0.0189 -0.0021 0.0003 0.8751 -0.0014 0.0052 0.0004 0.0005 -0.0002 -0.0006 0.0008 -0.0081 0.0019 0.0033 -0.0029 -0.0302 -0.0048 ( 39.90%) 0.6316* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0000 0.0007 -0.0155 20. (1.98754) BD ( 1) O 15 - H 16 ( 73.25%) 0.8558* O 15 s( 20.24%)p 3.92( 79.44%)d 0.02( 0.32%) -0.0002 0.4498 0.0068 0.0052 -0.0000 -0.6481 0.0118 -0.0028 0.0013 0.5188 -0.0102 0.0041 -0.0015 0.3224 -0.0312 0.0058 0.0017 -0.0483 -0.0013 -0.0034 -0.0028 0.0021 0.0023 0.0131 -0.0000 -0.0259 -0.0024 ( 26.75%) 0.5172* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 0.0004 0.0140 -0.0111 -0.0026 21. (1.99936) CR ( 1) C 1 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 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 22. (1.99919) 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 -0.0003 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 23. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 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 24. (1.99919) CR ( 1) C 4 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 -0.0003 -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 25. (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 26. (1.99926) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0003 -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 27. (1.99977) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -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 28. (1.97912) LP ( 1) O 15 s( 47.53%)p 1.10( 52.37%)d 0.00( 0.10%) -0.0001 0.6894 -0.0056 0.0015 0.0000 0.4474 0.0030 0.0014 0.0026 -0.3271 -0.0049 -0.0032 -0.0010 0.4653 -0.0008 0.0013 0.0009 0.0115 -0.0000 -0.0231 0.0011 0.0184 -0.0013 -0.0050 0.0003 0.0002 -0.0003 29. (1.95943) LP ( 2) O 15 s( 0.02%)p99.99( 99.81%)d 7.76( 0.17%) 0.0000 0.0146 -0.0006 -0.0005 -0.0000 0.6122 0.0116 -0.0013 0.0003 0.7872 0.0196 0.0028 -0.0015 -0.0567 -0.0013 -0.0003 -0.0000 -0.0103 0.0006 -0.0125 0.0009 -0.0203 0.0017 -0.0313 0.0013 0.0023 -0.0001 30. (0.00272) RY*( 1) C 1 s( 2.59%)p36.51( 94.41%)d 1.16( 3.00%) -0.0000 0.0083 0.1079 0.1189 0.0020 -0.0077 0.7290 -0.0737 -0.0046 0.0134 -0.5713 -0.0194 0.0012 0.0054 -0.2824 -0.0170 0.0098 -0.0610 -0.0556 0.0148 -0.0432 -0.0198 -0.0275 0.1153 0.0519 -0.0564 -0.0285 31. (0.00105) RY*( 2) C 1 s( 0.03%)p99.99( 83.07%)d99.99( 16.90%) 0.0000 -0.0010 0.0121 0.0101 0.0005 -0.0004 0.0398 -0.0139 -0.0017 -0.0059 0.4373 0.0724 0.0505 0.0177 -0.7707 -0.1484 -0.1160 0.0818 0.1084 -0.1842 -0.1414 -0.1561 -0.0551 -0.0947 -0.0228 -0.2413 -0.0393 32. (0.00050) RY*( 3) C 1 s( 41.24%)p 1.20( 49.52%)d 0.22( 9.24%) 0.0000 0.0045 0.5923 -0.2477 0.0124 0.0193 0.3314 0.0397 -0.3743 0.0051 0.3652 -0.0694 -0.1998 0.0032 0.2142 0.0171 -0.1375 -0.1448 0.0727 -0.0235 -0.0147 -0.1024 0.0752 -0.0732 0.0548 0.1501 -0.1356 33. (0.00028) RY*( 4) C 1 s( 38.57%)p 1.21( 46.71%)d 0.38( 14.72%) 0.0000 0.0077 -0.0633 0.6177 -0.0027 0.0182 0.3751 0.1650 0.0954 -0.0004 0.3794 0.1374 0.2124 0.0008 0.2371 0.1217 0.1040 0.2721 0.1244 0.1187 0.0050 -0.0135 0.0827 -0.0354 -0.1831 0.0378 0.0202 34. (0.00017) RY*( 5) C 1 s( 6.93%)p 4.77( 33.04%)d 8.67( 60.03%) -0.0000 0.0017 -0.0674 0.2528 0.0286 -0.0115 -0.0036 0.2685 -0.1587 0.0131 0.0380 -0.4346 -0.0640 0.0034 0.0583 -0.1824 -0.0420 -0.4235 0.1505 -0.3240 0.2378 0.0960 -0.0364 0.2260 -0.1899 -0.2705 0.2569 35. (0.00010) RY*( 6) C 1 s( 0.56%)p 9.05( 5.10%)d99.99( 94.34%) 0.0000 -0.0006 0.0243 0.0704 -0.0094 0.0020 -0.0665 0.0820 -0.0156 0.0105 0.0272 -0.1727 0.0332 -0.0057 -0.0498 -0.0127 0.0716 -0.2522 0.2820 0.4286 -0.4959 0.3321 -0.4248 0.0572 -0.0757 0.0391 -0.2633 36. (0.00008) RY*( 7) C 1 s( 11.32%)p 5.10( 57.77%)d 2.73( 30.92%) 37. (0.00005) RY*( 8) C 1 s( 0.26%)p94.25( 24.67%)d99.99( 75.07%) 38. (0.00000) RY*( 9) C 1 s( 5.32%)p13.59( 72.34%)d 4.20( 22.34%) 39. (0.00001) RY*(10) C 1 s( 0.76%)p99.99( 88.47%)d14.08( 10.77%) 40. (0.00001) RY*(11) C 1 s( 0.91%)p68.58( 62.33%)d40.44( 36.76%) 41. (0.00000) RY*(12) C 1 s( 2.51%)p38.53( 96.61%)d 0.35( 0.89%) 42. (0.00000) RY*(13) C 1 s( 30.49%)p 1.80( 54.81%)d 0.48( 14.70%) 43. (0.00000) RY*(14) C 1 s( 1.56%)p11.04( 17.26%)d51.92( 81.18%) 44. (0.00001) RY*(15) C 1 s( 46.53%)p 0.98( 45.81%)d 0.16( 7.66%) 45. (0.00000) RY*(16) C 1 s( 0.08%)p99.99( 9.19%)d99.99( 90.74%) 46. (0.00001) RY*(17) C 1 s( 2.43%)p14.66( 35.55%)d25.57( 62.02%) 47. (0.00000) RY*(18) C 1 s( 0.17%)p15.28( 2.58%)d99.99( 97.25%) 48. (0.00000) RY*(19) C 1 s( 98.97%)p 0.01( 0.70%)d 0.00( 0.33%) 49. (0.00000) RY*(20) C 1 s( 5.49%)p 1.86( 10.20%)d15.37( 84.31%) 50. (0.00001) RY*(21) C 1 s( 1.21%)p 5.48( 6.61%)d76.40( 92.18%) 51. (0.00001) RY*(22) C 1 s( 2.06%)p 1.77( 3.64%)d45.78( 94.30%) 52. (0.00513) RY*( 1) C 2 s( 0.25%)p99.99( 96.61%)d12.55( 3.14%) 0.0000 -0.0014 0.0482 -0.0125 0.0045 0.0010 0.0281 0.0092 -0.0140 -0.0141 0.3528 -0.0096 0.0271 0.0181 -0.9159 0.0115 -0.0117 0.0169 -0.0163 0.0604 -0.0164 0.0396 0.0808 0.0748 0.0174 0.0620 0.0953 53. (0.00279) RY*( 2) C 2 s( 3.26%)p27.17( 88.66%)d 2.48( 8.08%) 0.0000 0.0007 0.1606 0.0825 -0.0044 -0.0034 0.5740 -0.0409 -0.0614 -0.0161 0.6821 -0.0400 -0.0088 -0.0014 0.2893 -0.0084 -0.0262 -0.0073 0.0398 -0.0213 0.0365 0.0750 -0.0902 0.1439 0.1980 -0.0439 -0.0424 54. (0.00112) RY*( 3) C 2 s( 73.93%)p 0.30( 21.96%)d 0.06( 4.11%) 0.0000 0.0054 0.7752 0.3719 -0.0015 -0.0009 0.2026 0.1246 0.0030 -0.0160 -0.3794 -0.0511 -0.0499 -0.0139 -0.1131 0.0252 -0.0117 -0.1220 -0.0534 0.0105 -0.0484 0.0449 -0.0575 -0.0323 0.0917 -0.0783 -0.0048 55. (0.00093) RY*( 4) C 2 s( 16.63%)p 3.94( 65.52%)d 1.07( 17.85%) 0.0000 -0.0204 0.3635 -0.1837 0.0037 -0.0205 -0.6493 0.0610 0.1753 -0.0153 0.3494 -0.1224 0.1765 -0.0076 0.1287 -0.0597 0.1009 -0.0179 -0.2422 -0.0661 -0.0908 0.1078 -0.1500 0.0006 0.2571 -0.0778 -0.0237 56. (0.00069) RY*( 5) C 2 s( 4.85%)p13.19( 63.95%)d 6.43( 31.20%) -0.0000 -0.0023 0.2099 0.0636 0.0194 -0.0251 -0.0495 -0.7511 0.2093 -0.0029 0.0001 -0.1438 0.0389 -0.0039 0.0350 -0.0636 0.0302 0.2912 0.0114 0.0656 0.0483 -0.0730 0.0929 0.2802 -0.3423 -0.0552 0.0879 57. (0.00049) RY*( 6) C 2 s( 1.84%)p11.32( 20.87%)d41.91( 77.28%) 0.0000 -0.0014 0.0001 0.1352 -0.0122 0.0018 -0.0534 0.1358 0.0125 0.0014 -0.0032 -0.1136 0.0153 0.0059 0.0203 0.3528 -0.2218 0.1778 -0.2916 -0.3758 0.5635 0.1878 -0.0024 0.1569 -0.1148 0.3526 -0.0106 58. (0.00039) RY*( 7) C 2 s( 21.28%)p 1.60( 34.13%)d 2.09( 44.59%) 0.0000 -0.0120 -0.2261 0.4020 0.0017 0.0094 -0.1711 0.2393 -0.1378 -0.0051 0.0502 -0.3972 -0.1671 -0.0096 0.0034 -0.2106 -0.0541 -0.0876 0.0118 -0.0563 0.0122 0.0820 -0.0513 0.3591 -0.1625 -0.4881 0.1784 59. (0.00023) RY*( 8) C 2 s( 25.63%)p 0.99( 25.45%)d 1.91( 48.92%) -0.0000 -0.0047 0.0479 0.5035 0.0216 -0.0161 -0.2955 0.1378 -0.1758 0.0124 0.2318 0.1848 -0.0768 0.0188 0.1116 0.0929 -0.0408 0.1417 0.1430 0.2388 -0.2635 -0.2439 0.1417 0.0914 -0.1567 0.4114 -0.2014 60. (0.00019) RY*( 9) C 2 s( 2.78%)p12.02( 33.46%)d22.90( 63.76%) 0.0000 -0.0029 -0.0339 0.1633 -0.0049 0.0006 -0.1118 -0.1518 0.1199 -0.0057 0.0437 0.1986 0.0089 0.0155 0.0437 -0.3609 -0.3329 -0.4267 -0.0301 0.4409 0.4164 0.1989 0.0019 -0.0890 0.0649 0.1405 0.1237 61. (0.00011) RY*(10) C 2 s( 1.14%)p56.17( 63.97%)d30.64( 34.89%) -0.0000 -0.0036 0.0888 0.0378 -0.0455 -0.0015 -0.0970 0.0979 0.4344 0.0026 0.1311 0.3835 -0.4814 -0.0067 0.0118 -0.0226 -0.1879 0.1734 0.2943 -0.3224 0.0399 -0.0475 0.0985 -0.1545 -0.0005 -0.1840 0.2388 62. (0.00005) RY*(11) C 2 s( 2.28%)p18.44( 42.02%)d24.44( 55.70%) 63. (0.00003) RY*(12) C 2 s( 18.11%)p 1.89( 34.21%)d 2.63( 47.68%) 64. (0.00003) RY*(13) C 2 s( 0.89%)p19.35( 17.15%)d92.49( 81.96%) 65. (0.00001) RY*(14) C 2 s( 8.84%)p 1.46( 12.92%)d 8.85( 78.24%) 66. (0.00001) RY*(15) C 2 s( 4.45%)p 6.49( 28.89%)d14.97( 66.65%) 67. (0.00000) RY*(16) C 2 s( 2.78%)p30.52( 84.72%)d 4.51( 12.51%) 68. (0.00000) RY*(17) C 2 s( 1.42%)p37.56( 53.19%)d32.05( 45.39%) 69. (0.00000) RY*(18) C 2 s( 0.21%)p23.88( 4.92%)d99.99( 94.88%) 70. (0.00000) RY*(19) C 2 s( 10.06%)p 8.52( 85.72%)d 0.42( 4.22%) 71. (0.00000) RY*(20) C 2 s( 1.15%)p10.15( 11.66%)d75.89( 87.19%) 72. (0.00000) RY*(21) C 2 s( 97.99%)p 0.02( 1.57%)d 0.00( 0.44%) 73. (0.00001) RY*(22) C 2 s( 0.20%)p44.23( 8.89%)d99.99( 90.91%) 74. (0.00669) RY*( 1) C 3 s( 6.96%)p13.16( 91.61%)d 0.21( 1.43%) 0.0000 -0.0214 0.2628 -0.0046 0.0064 0.0034 -0.5372 -0.0294 -0.0485 0.0003 0.1094 0.0344 0.0158 -0.0270 -0.7803 -0.0098 0.0343 0.0370 0.0097 -0.0481 -0.0680 0.0269 0.0509 0.0143 -0.0155 -0.0434 0.0150 75. (0.00370) RY*( 2) C 3 s( 0.46%)p99.99( 97.42%)d 4.65( 2.12%) 0.0000 -0.0001 0.0623 -0.0245 -0.0085 0.0015 -0.2788 -0.0256 -0.0119 -0.0018 -0.9406 -0.0061 0.0231 0.0059 0.0849 0.0512 -0.0224 0.0380 -0.0073 -0.0139 0.0270 -0.0144 -0.0254 0.1067 -0.0381 -0.0631 -0.0335 76. (0.00326) RY*( 3) C 3 s( 1.76%)p52.33( 91.88%)d 3.62( 6.36%) -0.0000 -0.0086 0.1304 -0.0210 -0.0060 -0.0203 0.7597 0.0148 0.0480 0.0083 -0.2417 0.1055 0.0105 0.0037 -0.4983 0.1433 0.0130 -0.1446 0.0087 -0.0329 -0.0322 0.0519 0.0454 0.0773 -0.0402 -0.1678 0.0028 77. (0.00176) RY*( 4) C 3 s( 3.26%)p14.60( 47.65%)d15.04( 49.08%) -0.0000 0.0006 0.0762 0.1636 0.0074 -0.0100 0.0750 -0.1251 0.0431 -0.0170 -0.0656 -0.6636 0.0099 -0.0049 -0.0745 -0.0512 0.0044 -0.1545 0.0206 -0.2775 -0.0874 -0.5292 0.0101 -0.2662 0.0429 0.1483 0.0837 78. (0.00143) RY*( 5) C 3 s( 2.52%)p19.34( 48.76%)d19.32( 48.71%) -0.0000 0.0035 0.1305 0.0903 0.0019 -0.0050 0.1071 -0.0470 -0.0225 0.0007 -0.1025 0.1174 0.0770 -0.0349 -0.0264 -0.6641 0.0153 -0.1058 0.0212 -0.0859 -0.1521 0.2319 0.0957 0.0717 -0.1241 0.6013 -0.0052 79. (0.00121) RY*( 6) C 3 s( 0.84%)p58.78( 49.14%)d59.83( 50.02%) -0.0000 -0.0008 0.0844 -0.0339 0.0094 -0.0160 -0.0611 -0.6302 -0.0220 0.0040 0.0732 0.2422 0.0173 0.0064 0.1478 0.0472 0.0370 -0.3364 -0.0303 -0.5023 -0.1438 0.0590 -0.0867 0.1110 0.1442 -0.1917 -0.1798 80. (0.00081) RY*( 7) C 3 s( 24.30%)p 0.09( 2.07%)d 3.03( 73.64%) -0.0000 0.0017 0.2544 0.4221 0.0111 0.0008 0.0427 0.0157 -0.0439 0.0013 -0.0329 -0.1140 0.0344 -0.0015 0.0121 -0.0352 0.0001 0.0526 -0.0305 0.1053 0.0448 0.3341 -0.4805 -0.0822 0.5785 -0.0378 0.1852 81. (0.00060) RY*( 8) C 3 s( 0.08%)p58.21( 4.51%)d99.99( 95.41%) 0.0000 -0.0003 0.0208 -0.0180 -0.0042 0.0003 0.0483 0.1523 -0.0080 0.0002 0.0164 0.0432 -0.0082 0.0002 -0.0483 -0.1223 0.0043 0.2544 -0.4712 -0.4997 0.6422 -0.0264 -0.0159 0.0393 0.0162 0.0227 -0.0455 82. (0.00039) RY*( 9) C 3 s( 75.64%)p 0.19( 14.13%)d 0.14( 10.23%) -0.0000 0.0016 0.8554 -0.1554 0.0215 -0.0004 0.0281 0.1876 0.0180 0.0014 0.1031 -0.0941 0.0518 -0.0076 0.2851 0.0338 -0.0176 0.0094 0.0734 0.0366 0.0191 -0.0486 0.1753 0.1367 -0.0516 -0.1015 -0.1745 83. (0.00024) RY*(10) C 3 s( 11.33%)p 3.22( 36.46%)d 4.61( 52.21%) 0.0000 0.0009 0.1394 0.3057 -0.0215 0.0082 0.0795 -0.5710 -0.1303 -0.0001 0.0086 -0.0151 0.0103 -0.0026 0.0187 0.1157 0.0326 0.3289 -0.4105 0.3813 0.0313 -0.0384 0.2259 -0.0278 -0.2019 0.0665 0.0251 84. (0.00024) RY*(11) C 3 s( 36.25%)p 0.75( 27.26%)d 1.01( 36.49%) 0.0000 0.0002 0.0343 0.6000 -0.0368 -0.0012 -0.0348 0.1558 0.0793 -0.0021 0.0188 0.4148 -0.2501 0.0027 0.0243 0.0709 -0.0151 -0.0388 0.1944 -0.0515 0.0458 -0.4616 0.0833 0.3000 0.0506 0.0883 0.0220 85. (0.00012) RY*(12) C 3 s( 21.82%)p 0.68( 14.86%)d 2.90( 63.32%) 0.0000 -0.0009 -0.0265 0.4652 -0.0324 -0.0035 -0.0766 0.1113 0.1547 -0.0007 -0.0174 -0.0393 0.2348 0.0069 0.0588 0.1321 0.1687 -0.1912 0.1700 -0.1489 0.1652 0.3867 0.3167 -0.3957 -0.2738 -0.1458 -0.1255 86. (0.00008) RY*(13) C 3 s( 1.51%)p56.82( 85.75%)d 8.44( 12.74%) 87. (0.00005) RY*(14) C 3 s( 3.90%)p 7.29( 28.45%)d17.33( 67.65%) 88. (0.00004) RY*(15) C 3 s( 6.11%)p 4.30( 26.30%)d11.05( 67.58%) 89. (0.00003) RY*(16) C 3 s( 1.51%)p12.35( 18.59%)d53.08( 79.91%) 90. (0.00001) RY*(17) C 3 s( 0.46%)p59.66( 27.69%)d99.99( 71.84%) 91. (0.00002) RY*(18) C 3 s( 2.29%)p 2.91( 6.66%)d39.78( 91.05%) 92. (0.00000) RY*(19) C 3 s( 95.68%)p 0.01( 1.05%)d 0.03( 3.27%) 93. (0.00001) RY*(20) C 3 s( 1.80%)p 0.78( 1.40%)d53.90( 96.81%) 94. (0.00000) RY*(21) C 3 s( 0.77%)p99.99( 85.08%)d18.45( 14.15%) 95. (0.00000) RY*(22) C 3 s( 0.80%)p99.99( 93.58%)d 7.03( 5.62%) 96. (0.00439) RY*( 1) C 4 s( 0.37%)p99.99( 96.01%)d 9.79( 3.62%) -0.0000 0.0036 -0.0332 0.0508 0.0001 0.0009 0.0606 -0.0200 -0.0215 0.0188 -0.5390 -0.0032 -0.0358 -0.0154 0.8143 0.0014 0.0100 0.0171 -0.0122 0.0630 -0.0100 -0.0364 -0.0624 -0.1040 -0.0504 -0.0611 -0.0969 97. (0.00280) RY*( 2) C 4 s( 4.63%)p18.50( 85.69%)d 2.09( 9.68%) 0.0000 0.0021 0.1789 0.1195 -0.0047 0.0015 -0.5941 0.0231 0.0613 -0.0108 0.5649 -0.0545 -0.0311 -0.0036 0.4183 0.0037 -0.0378 0.0253 -0.0400 0.0940 -0.0752 0.0944 -0.1254 0.0915 0.2036 -0.0350 -0.0662 98. (0.00125) RY*( 3) C 4 s( 26.22%)p 2.53( 66.22%)d 0.29( 7.55%) 0.0000 0.0163 0.3524 0.3712 -0.0064 -0.0130 -0.5354 -0.0643 0.0154 -0.0031 -0.4949 0.0813 -0.1320 -0.0028 -0.2978 -0.0062 -0.1156 0.0904 -0.0920 0.0872 -0.0733 -0.0098 0.0991 0.0556 -0.1506 -0.0230 0.0986 99. (0.00103) RY*( 4) C 4 s( 59.58%)p 0.33( 19.65%)d 0.35( 20.77%) 0.0000 -0.0120 0.7697 0.0569 0.0018 0.0204 0.3458 -0.0129 -0.1483 -0.0237 0.0125 -0.1066 0.0737 -0.0194 0.0064 -0.1730 0.0809 0.0603 0.1748 -0.0502 0.1746 0.1261 -0.1596 0.0078 0.2125 -0.2322 0.0040 100. (0.00075) RY*( 5) C 4 s( 0.82%)p70.15( 57.30%)d51.29( 41.89%) -0.0000 -0.0027 -0.0374 0.0818 -0.0081 -0.0198 0.1138 -0.7093 0.0735 -0.0002 -0.0021 0.0168 0.0148 0.0060 -0.0547 0.1954 -0.0968 0.1657 0.2290 0.3452 -0.1850 0.1706 -0.0957 -0.1704 0.2372 0.2423 -0.0573 101. (0.00060) RY*( 6) C 4 s( 4.97%)p 5.82( 28.91%)d13.30( 66.12%) 0.0000 -0.0072 0.0501 0.2163 0.0182 0.0108 0.1789 0.2926 -0.2097 -0.0030 0.0415 -0.2950 0.0534 0.0041 0.0465 0.1274 -0.1319 -0.2726 0.2768 0.3464 -0.3813 0.1292 0.0434 0.3287 -0.2570 0.2132 0.0824 102. (0.00036) RY*( 7) C 4 s( 31.75%)p 1.26( 39.97%)d 0.89( 28.29%) -0.0000 -0.0113 -0.2444 0.5075 0.0089 -0.0043 0.1861 -0.2911 0.2639 -0.0009 0.1007 -0.3475 -0.1584 -0.0008 0.0352 -0.2229 -0.0605 0.0779 -0.0643 -0.1622 0.1836 0.0009 -0.0002 0.3491 -0.1369 -0.2672 0.0259 103. (0.00020) RY*( 8) C 4 s( 13.33%)p 2.25( 29.95%)d 4.25( 56.71%) 0.0000 -0.0029 0.0219 0.3641 0.0171 0.0053 0.2034 0.1725 -0.0670 0.0009 0.1225 0.3271 0.0271 0.0189 0.0844 -0.1838 -0.2448 0.3868 -0.0406 -0.4097 -0.3462 0.0113 0.0190 -0.1324 0.0298 0.3304 0.0111 104. (0.00014) RY*( 9) C 4 s( 10.40%)p 3.13( 32.56%)d 5.48( 57.04%) -0.0000 -0.0031 0.1178 0.3000 0.0097 0.0108 0.1742 -0.1216 -0.2554 0.0099 0.2028 0.3267 -0.2243 0.0100 0.0921 0.0910 0.0055 -0.3390 -0.3052 0.2237 0.4031 -0.2058 0.1886 -0.0617 -0.0663 0.2522 0.0080 105. (0.00008) RY*(10) C 4 s( 0.72%)p43.96( 31.57%)d94.27( 67.71%) 106. (0.00004) RY*(11) C 4 s( 9.80%)p 5.52( 54.08%)d 3.68( 36.11%) 107. (0.00004) RY*(12) C 4 s( 6.54%)p 9.91( 64.83%)d 4.38( 28.63%) 108. (0.00002) RY*(13) C 4 s( 13.00%)p 0.86( 11.20%)d 5.83( 75.81%) 109. (0.00001) RY*(14) C 4 s( 1.63%)p 2.98( 4.86%)d57.37( 93.51%) 110. (0.00000) RY*(15) C 4 s( 8.13%)p 9.38( 76.27%)d 1.92( 15.60%) 111. (0.00001) RY*(16) C 4 s( 0.10%)p99.99( 53.26%)d99.99( 46.64%) 112. (0.00000) RY*(17) C 4 s( 2.50%)p35.49( 88.82%)d 3.47( 8.68%) 113. (0.00000) RY*(18) C 4 s( 1.30%)p 8.55( 11.15%)d67.11( 87.55%) 114. (0.00000) RY*(19) C 4 s( 0.39%)p60.96( 23.53%)d99.99( 76.09%) 115. (0.00000) RY*(20) C 4 s( 3.32%)p 4.58( 15.20%)d24.55( 81.48%) 116. (0.00000) RY*(21) C 4 s( 98.73%)p 0.01( 1.02%)d 0.00( 0.26%) 117. (0.00000) RY*(22) C 4 s( 1.72%)p 4.87( 8.39%)d52.14( 89.89%) 118. (0.00355) RY*( 1) C 5 s( 4.29%)p21.70( 93.05%)d 0.62( 2.67%) -0.0000 0.0099 0.1807 0.1005 -0.0015 0.0071 -0.7342 -0.0604 -0.0030 0.0151 -0.5465 0.0063 -0.0024 0.0110 -0.2974 0.0090 0.0101 0.0523 0.0371 -0.0511 0.0793 -0.0306 -0.0112 0.0751 0.0647 -0.0268 -0.0454 119. (0.00091) RY*( 2) C 5 s( 0.04%)p99.99( 80.55%)d99.99( 19.42%) -0.0000 -0.0006 0.0125 0.0140 -0.0008 -0.0003 -0.0699 -0.0129 -0.0015 -0.0076 0.4803 -0.1168 0.0554 0.0149 -0.7134 0.1762 -0.1130 -0.1169 -0.1087 0.2025 0.1380 -0.1354 -0.0366 -0.1216 -0.0266 -0.2577 -0.0842 120. (0.00054) RY*( 3) C 5 s( 40.55%)p 1.16( 46.96%)d 0.31( 12.49%) 0.0000 0.0040 0.5965 -0.2229 0.0064 -0.0218 -0.2968 0.0351 0.2921 0.0028 0.4036 0.0023 -0.1757 0.0030 0.2819 -0.0625 -0.1314 0.0987 -0.0888 -0.0517 0.0530 -0.1157 0.1077 -0.1547 0.0783 0.1747 -0.1273 121. (0.00031) RY*( 4) C 5 s( 36.57%)p 0.99( 36.27%)d 0.74( 27.16%) 0.0000 0.0053 -0.0313 0.6038 -0.0102 -0.0163 -0.2231 0.0979 -0.2207 -0.0050 0.2537 -0.2377 0.2171 -0.0015 0.1766 -0.1712 0.1607 -0.3272 -0.1069 -0.3027 0.0853 0.0142 0.0635 -0.1649 -0.0905 0.1188 -0.0233 122. (0.00021) RY*( 5) C 5 s( 10.90%)p 3.99( 43.53%)d 4.18( 45.56%) -0.0000 -0.0033 0.2525 -0.2093 -0.0382 0.0054 0.3906 -0.0055 -0.1120 -0.0157 -0.3377 -0.3163 0.0345 -0.0075 -0.2297 -0.0411 0.0121 -0.1439 -0.0157 -0.2790 0.2435 -0.0357 -0.0176 -0.4045 0.2220 0.2429 -0.1550 123. (0.00011) RY*( 6) C 5 s( 5.92%)p 4.69( 27.74%)d11.21( 66.34%) -0.0000 0.0027 0.0528 0.2374 0.0073 0.0098 0.1396 0.3858 0.0827 0.0058 -0.0569 0.2270 0.0118 -0.0003 -0.0343 0.2129 -0.0262 0.4830 -0.4027 -0.2307 0.3805 0.1224 -0.1601 0.0356 -0.1442 -0.0427 -0.0740 124. (0.00012) RY*( 7) C 5 s( 8.65%)p 5.63( 48.67%)d 4.94( 42.68%) -0.0000 0.0078 0.1322 0.2622 0.0139 0.0141 0.1315 0.5403 0.2978 -0.0108 -0.2209 -0.0872 0.0939 -0.0069 -0.1002 -0.0988 -0.0586 -0.0595 -0.0047 0.4414 -0.3486 -0.1732 0.1415 -0.1142 -0.1074 0.1761 -0.0356 125. (0.00004) RY*( 8) C 5 s( 1.69%)p17.44( 29.52%)d40.62( 68.78%) 126. (0.00005) RY*( 9) C 5 s( 1.23%)p46.21( 56.79%)d34.15( 41.98%) 127. (0.00003) RY*(10) C 5 s( 6.84%)p 4.59( 31.40%)d 9.02( 61.75%) 128. (0.00000) RY*(11) C 5 s( 1.67%)p39.22( 65.33%)d19.82( 33.01%) 129. (0.00000) RY*(12) C 5 s( 2.35%)p40.01( 94.01%)d 1.55( 3.64%) 130. (0.00001) RY*(13) C 5 s( 11.75%)p 6.41( 75.28%)d 1.10( 12.97%) 131. (0.00000) RY*(14) C 5 s( 6.37%)p 2.43( 15.46%)d12.26( 78.16%) 132. (0.00000) RY*(15) C 5 s( 6.72%)p12.73( 85.57%)d 1.15( 7.71%) 133. (0.00000) RY*(16) C 5 s( 0.66%)p15.67( 10.39%)d99.99( 88.94%) 134. (0.00000) RY*(17) C 5 s( 2.78%)p 3.85( 10.68%)d31.15( 86.54%) 135. (0.00000) RY*(18) C 5 s( 3.77%)p 2.72( 10.26%)d22.79( 85.97%) 136. (0.00000) RY*(19) C 5 s( 35.75%)p 0.44( 15.84%)d 1.35( 48.41%) 137. (0.00000) RY*(20) C 5 s( 10.99%)p 0.63( 6.97%)d 7.47( 82.04%) 138. (0.00000) RY*(21) C 5 s( 99.78%)p 0.00( 0.14%)d 0.00( 0.09%) 139. (0.00000) RY*(22) C 5 s( 0.72%)p22.18( 15.95%)d99.99( 83.33%) 140. (0.00081) RY*( 1) H 6 s( 94.13%)p 0.06( 5.87%) -0.0031 0.9702 0.0047 0.2405 -0.0156 -0.0248 141. (0.00011) RY*( 2) H 6 s( 56.82%)p 0.76( 43.18%) 0.0011 -0.0964 0.7476 0.3308 -0.5634 -0.0701 142. (0.00011) RY*( 3) H 6 s( 5.07%)p18.72( 94.93%) 0.0008 -0.0043 0.2251 -0.0551 0.3786 -0.8961 143. (0.00006) RY*( 4) H 6 s( 40.36%)p 1.48( 59.64%) 144. (0.00002) RY*( 5) H 6 s( 3.64%)p26.49( 96.36%) 145. (0.00141) RY*( 1) H 7 s( 99.38%)p 0.01( 0.62%) -0.0030 0.9969 0.0006 0.0268 -0.0449 -0.0591 146. (0.00015) RY*( 2) H 7 s( 9.82%)p 9.19( 90.18%) -0.0017 -0.0313 0.3118 0.9323 -0.1777 0.0328 147. (0.00013) RY*( 3) H 7 s( 37.53%)p 1.66( 62.47%) 0.0030 -0.0141 0.6124 -0.3432 -0.6976 0.1427 148. (0.00008) RY*( 4) H 7 s( 49.37%)p 1.03( 50.63%) 149. (0.00004) RY*( 5) H 7 s( 3.94%)p24.41( 96.06%) 150. (0.00088) RY*( 1) H 8 s( 96.23%)p 0.04( 3.77%) -0.0034 0.9809 0.0067 0.1525 -0.1172 -0.0270 151. (0.00014) RY*( 2) H 8 s( 34.94%)p 1.86( 65.06%) 0.0004 -0.1215 0.5785 0.7019 0.0216 -0.3968 152. (0.00011) RY*( 3) H 8 s( 11.61%)p 7.61( 88.39%) -0.0003 0.0209 0.3401 -0.5920 -0.4416 -0.5817 153. (0.00007) RY*( 4) H 8 s( 52.15%)p 0.92( 47.85%) 154. (0.00003) RY*( 5) H 8 s( 5.09%)p18.64( 94.91%) 155. (0.00115) RY*( 1) H 9 s( 96.73%)p 0.03( 3.27%) -0.0036 0.9835 0.0046 -0.1262 0.0836 0.0988 156. (0.00017) RY*( 2) H 9 s( 42.20%)p 1.37( 57.80%) -0.0024 -0.0330 0.6487 0.2535 0.7166 0.0148 157. (0.00014) RY*( 3) H 9 s( 5.68%)p16.60( 94.32%) 0.0036 -0.1041 0.2144 -0.9242 0.1336 -0.2667 158. (0.00006) RY*( 4) H 9 s( 52.41%)p 0.91( 47.59%) 159. (0.00003) RY*( 5) H 9 s( 3.01%)p32.24( 96.99%) 160. (0.00131) RY*( 1) H 10 s( 97.28%)p 0.03( 2.72%) -0.0037 0.9863 0.0014 -0.1263 0.1020 0.0293 161. (0.00016) RY*( 2) H 10 s( 61.33%)p 0.63( 38.67%) -0.0004 -0.0190 0.7829 0.1794 0.2377 0.5459 162. (0.00014) RY*( 3) H 10 s( 2.93%)p33.11( 97.07%) 0.0048 -0.0876 0.1470 -0.8991 -0.3332 0.2267 163. (0.00007) RY*( 4) H 10 s( 36.10%)p 1.77( 63.90%) 164. (0.00003) RY*( 5) H 10 s( 2.38%)p40.95( 97.62%) 165. (0.00287) RY*( 1) C 11 s( 2.07%)p45.23( 93.46%)d 2.17( 4.47%) -0.0000 0.0069 0.0919 0.1103 -0.0018 0.0049 -0.2476 -0.0132 -0.0062 -0.0068 0.5286 0.0416 0.0418 -0.0071 0.7666 -0.0171 -0.0457 -0.0293 -0.0294 0.0169 -0.0016 -0.1146 0.1318 0.0091 -0.0621 0.0148 -0.0899 166. (0.00242) RY*( 2) C 11 s( 0.54%)p99.99( 94.98%)d 8.33( 4.48%) 0.0000 0.0028 0.0655 0.0330 -0.0001 -0.0160 0.9397 0.0353 0.0175 -0.0003 0.1837 0.0059 0.0161 -0.0041 0.1736 -0.0269 -0.0074 0.1524 0.1317 -0.0501 0.0241 0.0105 0.0070 -0.0070 -0.0083 -0.0265 -0.0130 167. (0.00114) RY*( 3) C 11 s( 42.96%)p 1.13( 48.73%)d 0.19( 8.31%) 0.0000 0.0131 0.6519 -0.0663 -0.0026 0.0003 -0.0699 -0.0172 0.0029 0.0167 0.5382 -0.0776 0.0749 -0.0115 -0.4116 -0.0889 0.0562 -0.0604 0.0058 0.0082 -0.0170 0.0983 -0.1190 -0.0554 0.0106 -0.2071 0.0957 168. (0.00053) RY*( 4) C 11 s( 1.17%)p20.83( 24.35%)d63.71( 74.48%) 0.0000 -0.0006 0.0023 0.1081 0.0029 0.0057 0.0379 0.1400 -0.0272 0.0118 0.1533 0.3101 -0.0264 -0.0018 -0.2728 0.1096 -0.1214 -0.2132 0.1394 -0.0623 0.0282 -0.5862 0.2021 0.3556 -0.2777 0.2818 0.0879 169. (0.00038) RY*( 5) C 11 s( 2.85%)p15.54( 44.31%)d18.53( 52.84%) -0.0000 -0.0004 -0.0107 0.1684 0.0058 0.0119 0.0222 0.6324 -0.1269 -0.0023 -0.0522 -0.1117 0.0142 0.0054 0.0778 -0.0694 0.0092 -0.5929 0.3071 0.0134 -0.0356 0.1560 -0.1105 -0.1624 0.1341 0.0118 -0.0004 170. (0.00028) RY*( 6) C 11 s( 50.89%)p 0.43( 21.71%)d 0.54( 27.40%) 0.0000 -0.0063 0.2872 0.6530 -0.0010 -0.0009 -0.0004 -0.1967 0.0398 0.0114 -0.2474 -0.1407 0.2241 0.0067 0.0074 -0.0463 -0.2079 0.0687 -0.0073 -0.0330 0.0277 -0.2679 0.0859 -0.3087 0.2473 0.1110 0.1392 171. (0.00017) RY*( 7) C 11 s( 15.96%)p 1.78( 28.47%)d 3.48( 55.57%) -0.0000 0.0089 -0.2664 0.2948 0.0406 -0.0132 0.0295 -0.2911 -0.0826 0.0042 0.3014 0.0244 -0.2655 0.0124 -0.1455 0.0659 0.0670 -0.0504 0.1270 0.5145 -0.2868 0.1259 -0.2528 -0.0773 0.0594 0.3165 -0.0238 172. (0.00013) RY*( 8) C 11 s( 6.92%)p 3.67( 25.40%)d 9.78( 67.69%) -0.0000 0.0082 -0.1127 0.2341 0.0404 0.0121 -0.0492 0.0376 0.0819 0.0001 0.2265 -0.0735 -0.3328 0.0104 -0.0924 0.2453 0.0836 0.0687 -0.0967 -0.6073 0.3737 0.1955 -0.1533 -0.0543 0.0790 0.2865 -0.0363 173. (0.00010) RY*( 9) C 11 s( 18.64%)p 0.82( 15.27%)d 3.55( 66.09%) -0.0000 -0.0032 0.4275 0.0555 0.0230 -0.0002 -0.0106 -0.0974 -0.0088 -0.0286 -0.2955 -0.0244 0.0568 0.0198 0.2236 0.0197 0.0168 -0.0157 0.1129 0.0190 -0.0162 0.3366 -0.2609 0.5233 -0.1867 0.3765 0.1246 174. (0.00004) RY*(10) C 11 s( 2.25%)p21.50( 48.48%)d21.85( 49.27%) 175. (0.00003) RY*(11) C 11 s( 13.47%)p 4.56( 61.43%)d 1.86( 25.10%) 176. (0.00003) RY*(12) C 11 s( 5.45%)p12.70( 69.24%)d 4.64( 25.30%) 177. (0.00001) RY*(13) C 11 s( 10.28%)p 7.36( 75.62%)d 1.37( 14.10%) 178. (0.00001) RY*(14) C 11 s( 0.46%)p12.34( 5.67%)d99.99( 93.87%) 179. (0.00000) RY*(15) C 11 s( 1.01%)p89.13( 89.66%)d 9.27( 9.33%) 180. (0.00000) RY*(16) C 11 s( 0.06%)p 6.26( 0.39%)d99.99( 99.55%) 181. (0.00001) RY*(17) C 11 s( 0.04%)p99.99( 94.84%)d99.99( 5.12%) 182. (0.00000) RY*(18) C 11 s( 4.43%)p 4.44( 19.65%)d17.14( 75.92%) 183. (0.00000) RY*(19) C 11 s( 11.92%)p 1.57( 18.67%)d 5.82( 69.40%) 184. (0.00000) RY*(20) C 11 s( 3.95%)p 2.24( 8.84%)d22.09( 87.21%) 185. (0.00000) RY*(21) C 11 s( 99.36%)p 0.00( 0.36%)d 0.00( 0.29%) 186. (0.00000) RY*(22) C 11 s( 5.40%)p 2.00( 10.81%)d15.52( 83.80%) 187. (0.00091) RY*( 1) H 12 s( 98.42%)p 0.02( 1.58%) -0.0028 0.9921 -0.0026 0.1055 -0.0559 -0.0394 188. (0.00014) RY*( 2) H 12 s( 7.88%)p11.70( 92.12%) -0.0042 -0.0152 0.2802 -0.3210 -0.9042 0.0243 189. (0.00011) RY*( 3) H 12 s( 19.34%)p 4.17( 80.66%) 0.0010 0.0194 0.4393 0.2002 0.0881 0.8711 190. (0.00008) RY*( 4) H 12 s( 57.76%)p 0.73( 42.24%) 191. (0.00003) RY*( 5) H 12 s( 16.63%)p 5.01( 83.37%) 192. (0.00079) RY*( 1) H 13 s( 98.46%)p 0.02( 1.54%) -0.0029 0.9922 -0.0025 -0.1131 -0.0440 -0.0270 193. (0.00014) RY*( 2) H 13 s( 16.03%)p 5.24( 83.97%) -0.0033 -0.0052 0.4003 0.2515 -0.8704 0.1376 194. (0.00010) RY*( 3) H 13 s( 6.94%)p13.41( 93.06%) 0.0021 -0.0040 0.2634 -0.3204 0.1699 0.8939 195. (0.00008) RY*( 4) H 13 s( 63.96%)p 0.56( 36.04%) 196. (0.00003) RY*( 5) H 13 s( 14.63%)p 5.83( 85.37%) 197. (0.00070) RY*( 1) H 14 s( 97.87%)p 0.02( 2.13%) -0.0031 0.9893 0.0009 -0.0020 -0.0529 0.1362 198. (0.00012) RY*( 2) H 14 s( 0.01%)p99.99( 99.99%) 0.0001 0.0027 0.0105 0.9999 0.0030 -0.0042 199. (0.00013) RY*( 3) H 14 s( 12.24%)p 7.17( 87.76%) -0.0026 -0.0675 0.3433 -0.0001 -0.9281 0.1272 200. (0.00007) RY*( 4) H 14 s( 84.53%)p 0.18( 15.47%) 201. (0.00004) RY*( 5) H 14 s( 5.37%)p17.61( 94.63%) 202. (0.00325) RY*( 1) O 15 s( 0.00%)p 1.00( 97.27%)d 0.03( 2.73%) 0.0000 0.0014 -0.0033 0.0047 -0.0006 -0.0114 0.6043 0.0121 0.0022 -0.0127 0.7742 -0.0830 0.0178 0.0039 0.0189 0.0046 -0.0020 0.0348 0.0032 0.0969 0.0385 0.1031 0.0547 0.0358 -0.0100 -0.0137 -0.0020 203. (0.00218) RY*( 2) O 15 s( 0.64%)p99.99( 91.63%)d12.17( 7.73%) 0.0000 0.0048 0.0519 0.0603 0.0009 -0.0070 -0.7448 -0.0884 0.0017 0.0027 0.5899 -0.0078 0.0191 0.0001 -0.0010 0.0731 0.0026 -0.0743 -0.0191 -0.2116 -0.0584 0.1282 0.0605 0.0536 -0.0113 0.0115 0.0017 204. (0.00042) RY*( 3) O 15 s( 3.22%)p27.71( 89.27%)d 2.33( 7.51%) 0.0000 -0.0007 0.0644 0.1670 -0.0136 -0.0197 0.0297 0.0473 -0.0130 0.0192 -0.0480 -0.0450 0.0230 0.0259 0.9254 0.1620 -0.0225 -0.0285 0.0136 -0.0859 0.0326 0.0993 -0.0457 -0.0236 0.0080 0.2213 0.0642 205. (0.00021) RY*( 4) O 15 s( 5.52%)p 1.91( 10.53%)d15.22( 83.95%) 0.0000 0.0152 -0.1532 0.1773 -0.0004 0.0021 -0.0588 -0.1998 0.0106 -0.0019 0.0964 0.1521 -0.0655 0.0139 0.1428 0.0487 -0.0466 0.2052 0.0096 0.1978 -0.0270 -0.7539 0.1736 0.3732 -0.0932 -0.1014 0.0253 206. (0.00012) RY*( 5) O 15 s( 3.79%)p 4.01( 15.19%)d21.40( 81.02%) 0.0000 0.0031 0.1491 -0.1250 -0.0011 -0.0208 0.0035 -0.0294 -0.0008 -0.0290 0.0742 -0.3397 0.0383 0.0067 0.0367 -0.1612 -0.0053 -0.2358 0.0603 -0.1846 0.0791 -0.5093 0.2157 -0.6261 0.1008 0.0401 0.0300 207. (0.00012) RY*( 6) O 15 s( 2.79%)p12.22( 34.08%)d22.64( 63.13%) 0.0000 0.0168 0.1174 0.1171 0.0105 -0.0072 -0.1105 -0.5072 0.0812 0.0118 -0.0055 -0.0891 0.0393 -0.0001 0.1123 -0.1955 -0.0649 0.3173 -0.0326 0.5295 -0.1298 0.2138 -0.0352 -0.3518 0.0476 -0.2397 0.0440 208. (0.00008) RY*( 7) O 15 s( 11.49%)p 1.12( 12.85%)d 6.58( 75.65%) 209. (0.00005) RY*( 8) O 15 s( 11.43%)p 4.04( 46.15%)d 3.71( 42.42%) 210. (0.00006) RY*( 9) O 15 s( 15.98%)p 1.75( 27.90%)d 3.51( 56.12%) 211. (0.00002) RY*(10) O 15 s( 6.97%)p 7.15( 49.84%)d 6.19( 43.18%) 212. (0.00001) RY*(11) O 15 s( 3.36%)p23.05( 77.51%)d 5.69( 19.12%) 213. (0.00001) RY*(12) O 15 s( 55.18%)p 0.28( 15.41%)d 0.53( 29.41%) 214. (0.00000) RY*(13) O 15 s( 99.94%)p 0.00( 0.05%)d 0.00( 0.02%) 215. (0.00000) RY*(14) O 15 s( 0.02%)p44.67( 0.83%)d99.99( 99.15%) 216. (0.00000) RY*(15) O 15 s( 1.19%)p79.94( 94.81%)d 3.38( 4.00%) 217. (0.00000) RY*(16) O 15 s( 2.86%)p 5.43( 15.55%)d28.50( 81.59%) 218. (0.00000) RY*(17) O 15 s( 0.73%)p99.99( 97.43%)d 2.51( 1.84%) 219. (0.00000) RY*(18) O 15 s( 1.65%)p 9.49( 15.67%)d50.06( 82.68%) 220. (0.00000) RY*(19) O 15 s( 60.37%)p 0.37( 22.54%)d 0.28( 17.09%) 221. (0.00000) RY*(20) O 15 s( 0.08%)p 7.25( 0.60%)d99.99( 99.32%) 222. (0.00000) RY*(21) O 15 s( 12.20%)p 6.95( 84.77%)d 0.25( 3.03%) 223. (0.00000) RY*(22) O 15 s( 0.66%)p 1.26( 0.83%)d99.99( 98.52%) 224. (0.00088) RY*( 1) H 16 s( 4.64%)p20.56( 95.36%) -0.0011 0.1902 0.1011 0.6080 0.7572 -0.1031 225. (0.00076) RY*( 2) H 16 s( 81.96%)p 0.22( 18.04%) -0.0061 0.9049 0.0268 -0.0418 -0.2443 -0.3448 226. (0.00051) RY*( 3) H 16 s( 56.56%)p 0.77( 43.44%) 0.0050 -0.2137 0.7210 -0.3166 0.1351 -0.5621 227. (0.00029) RY*( 4) H 16 s( 48.66%)p 1.06( 51.34%) -0.0008 0.2294 0.6588 0.0483 -0.0877 0.7095 228. (0.00000) RY*( 5) H 16 s( 8.21%)p11.18( 91.79%) 229. (0.00094) RY*( 1) H 17 s( 94.88%)p 0.05( 5.12%) -0.0034 0.9740 0.0060 0.1699 0.0865 0.1218 230. (0.00017) RY*( 2) H 17 s( 47.89%)p 1.09( 52.11%) -0.0029 -0.0279 0.6915 -0.2243 0.6859 0.0153 231. (0.00014) RY*( 3) H 17 s( 5.88%)p16.01( 94.12%) 0.0045 -0.1284 0.2056 0.9111 0.0926 -0.3202 232. (0.00006) RY*( 4) H 17 s( 46.45%)p 1.15( 53.55%) 233. (0.00002) RY*( 5) H 17 s( 4.93%)p19.28( 95.07%) 234. (0.00123) RY*( 1) H 18 s( 97.17%)p 0.03( 2.83%) -0.0037 0.9857 0.0006 0.1229 0.1110 0.0294 235. (0.00016) RY*( 2) H 18 s( 67.80%)p 0.47( 32.20%) 0.0003 -0.0065 0.8234 -0.2495 0.2066 0.4659 236. (0.00014) RY*( 3) H 18 s( 3.84%)p25.04( 96.16%) 0.0044 -0.0887 0.1747 0.8934 -0.2792 0.2924 237. (0.00008) RY*( 4) H 18 s( 27.06%)p 2.70( 72.94%) 238. (0.00003) RY*( 5) H 18 s( 4.16%)p23.04( 95.84%) 239. (0.00083) RY*( 1) H 19 s( 94.65%)p 0.06( 5.35%) -0.0031 0.9729 0.0063 -0.2286 0.0043 -0.0350 240. (0.00012) RY*( 2) H 19 s( 60.16%)p 0.66( 39.84%) 0.0005 -0.0932 0.7700 -0.3595 -0.4921 -0.1644 241. (0.00009) RY*( 3) H 19 s( 0.30%)p99.99( 99.70%) 242. (0.00006) RY*( 4) H 19 s( 41.12%)p 1.43( 58.88%) 243. (0.00002) RY*( 5) H 19 s( 3.80%)p25.29( 96.20%) 244. (0.00085) RY*( 1) H 20 s( 95.72%)p 0.04( 4.28%) -0.0034 0.9783 0.0079 -0.1702 -0.1174 -0.0041 245. (0.00014) RY*( 2) H 20 s( 47.65%)p 1.10( 52.35%) 0.0005 -0.1095 0.6816 -0.5236 -0.0900 -0.4912 246. (0.00012) RY*( 3) H 20 s( 2.75%)p35.36( 97.25%) -0.0005 0.0596 0.1548 0.7096 -0.5053 -0.4622 247. (0.00007) RY*( 4) H 20 s( 49.23%)p 1.03( 50.77%) 248. (0.00003) RY*( 5) H 20 s( 4.67%)p20.41( 95.33%) 249. (0.00087) RY*( 1) H 21 s( 96.61%)p 0.04( 3.39%) -0.0032 0.9829 -0.0005 -0.1314 -0.0669 -0.1102 250. (0.00014) RY*( 2) H 21 s( 68.54%)p 0.46( 31.46%) 0.0024 -0.0165 0.8277 -0.0901 -0.4917 0.2544 251. (0.00013) RY*( 3) H 21 s( 1.81%)p54.25( 98.19%) -0.0017 0.1204 0.0601 0.9848 -0.1030 -0.0379 252. (0.00008) RY*( 4) H 21 s( 28.40%)p 2.52( 71.60%) 253. (0.00003) RY*( 5) H 21 s( 4.66%)p20.44( 95.34%) 254. (0.00757) BD*( 1) C 1 - C 2 ( 50.81%) 0.7128* C 1 s( 29.76%)p 2.36( 70.16%)d 0.00( 0.08%) 0.0003 0.5451 0.0226 0.0013 -0.0001 -0.7394 0.0022 -0.0136 0.0021 -0.3247 0.0165 -0.0045 -0.0014 -0.2212 0.0073 -0.0037 -0.0006 0.0159 -0.0007 0.0116 -0.0011 0.0059 -0.0011 0.0151 -0.0005 -0.0122 0.0016 ( 49.19%) -0.7013* C 2 s( 28.41%)p 2.52( 71.52%)d 0.00( 0.07%) 0.0001 0.5322 0.0277 -0.0050 -0.0001 0.7388 -0.0220 -0.0095 -0.0020 0.3490 0.0160 -0.0041 0.0002 0.2161 0.0070 -0.0024 0.0002 0.0179 0.0013 0.0098 0.0014 0.0084 -0.0026 0.0093 0.0031 -0.0107 0.0004 255. (0.00527) BD*( 1) C 1 - H 19 ( 40.11%) 0.6333* C 1 s( 23.05%)p 3.33( 76.85%)d 0.00( 0.09%) 0.0001 -0.4801 0.0057 -0.0016 -0.0002 -0.6522 0.0029 0.0075 0.0002 0.5563 0.0129 -0.0026 0.0004 0.1827 0.0067 -0.0008 -0.0001 0.0234 0.0023 0.0088 0.0001 -0.0095 0.0018 -0.0019 -0.0002 0.0141 -0.0013 ( 59.89%) -0.7739* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 0.0122 -0.0091 -0.0030 256. (0.00852) BD*( 1) C 1 - H 20 ( 40.45%) 0.6360* C 1 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.09%) 0.0000 -0.4839 0.0063 0.0014 0.0002 -0.1581 0.0142 0.0033 -0.0005 -0.7443 0.0006 -0.0001 -0.0002 0.4309 0.0072 -0.0010 0.0012 -0.0053 -0.0017 0.0040 0.0011 0.0237 0.0000 0.0173 0.0016 0.0039 -0.0002 ( 59.55%) -0.7717* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0040 0.0135 -0.0077 257. (0.00823) BD*( 1) C 1 - H 21 ( 39.35%) 0.6273* C 1 s( 23.79%)p 3.20( 76.12%)d 0.00( 0.09%) -0.0000 -0.4877 0.0083 0.0013 -0.0001 -0.0275 0.0121 0.0027 -0.0011 -0.1721 0.0034 0.0004 0.0006 -0.8548 -0.0043 0.0026 -0.0009 0.0004 0.0002 0.0007 -0.0007 -0.0095 -0.0004 0.0001 0.0007 -0.0286 -0.0012 ( 60.65%) -0.7788* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0001 -0.0006 0.0031 0.0154 258. (0.03216) BD*( 1) C 2 - C 3 ( 50.80%) 0.7127* C 2 s( 28.54%)p 2.50( 71.34%)d 0.00( 0.12%) 0.0004 0.5342 0.0023 -0.0033 0.0003 -0.6690 0.0032 0.0126 0.0042 0.4659 0.0024 -0.0064 0.0003 0.2203 -0.0043 -0.0011 0.0015 -0.0251 0.0007 -0.0129 0.0008 0.0109 -0.0035 0.0086 0.0000 -0.0143 0.0022 ( 49.20%) -0.7014* C 3 s( 27.13%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 -0.0009 0.0008 0.0002 0.7045 0.0126 -0.0028 -0.0005 -0.4311 -0.0025 0.0015 -0.0007 -0.2132 -0.0125 0.0055 -0.0013 -0.0169 -0.0009 -0.0082 -0.0008 0.0051 0.0009 0.0091 0.0012 -0.0139 -0.0073 259. (0.01311) BD*( 1) C 2 - H 17 ( 40.35%) 0.6353* C 2 s( 21.46%)p 3.65( 78.43%)d 0.00( 0.11%) -0.0002 0.4631 -0.0134 0.0047 -0.0000 -0.0132 -0.0102 0.0021 0.0016 -0.1356 0.0125 -0.0011 0.0002 -0.8748 -0.0089 -0.0085 -0.0024 -0.0030 0.0028 0.0061 -0.0021 0.0028 0.0040 0.0017 -0.0032 0.0308 0.0041 ( 59.65%) -0.7723* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0000 0.0005 0.0040 0.0162 260. (0.01516) BD*( 1) C 2 - H 18 ( 39.84%) 0.6312* C 2 s( 21.63%)p 3.62( 78.27%)d 0.00( 0.10%) -0.0001 0.4649 -0.0130 0.0043 -0.0001 -0.0647 -0.0107 0.0021 0.0020 -0.8004 -0.0056 -0.0092 -0.0025 0.3708 0.0122 0.0035 0.0009 0.0051 0.0007 -0.0064 0.0023 -0.0220 -0.0014 -0.0179 -0.0063 -0.0063 0.0001 ( 60.16%) -0.7757* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0001 0.0021 0.0153 -0.0064 261. (0.03956) BD*( 1) C 3 - C 4 ( 49.77%) 0.7055* C 3 s( 27.31%)p 2.66( 72.62%)d 0.00( 0.07%) -0.0002 -0.5225 0.0065 0.0000 -0.0001 0.7089 0.0097 -0.0026 -0.0012 0.4195 -0.0028 -0.0004 0.0006 0.2181 0.0044 -0.0031 0.0007 -0.0161 -0.0004 -0.0099 -0.0028 -0.0068 -0.0019 -0.0092 -0.0003 0.0129 0.0054 ( 50.23%) -0.7087* C 4 s( 28.66%)p 2.49( 71.23%)d 0.00( 0.11%) -0.0003 -0.5353 -0.0008 0.0044 -0.0003 -0.6667 -0.0002 0.0121 0.0042 -0.4541 -0.0050 0.0065 -0.0000 -0.2476 0.0067 0.0017 -0.0014 -0.0237 0.0005 -0.0126 -0.0003 -0.0119 0.0035 -0.0086 0.0002 0.0137 -0.0024 262. (0.03475) BD*( 1) C 3 - C 11 ( 49.73%) 0.7052* C 3 s( 26.92%)p 2.71( 73.00%)d 0.00( 0.07%) -0.0002 -0.5189 0.0029 -0.0022 -0.0003 -0.0082 0.0033 -0.0009 -0.0003 -0.7950 0.0037 0.0000 -0.0001 0.3128 0.0030 -0.0021 0.0007 0.0002 0.0002 0.0007 -0.0003 0.0164 0.0036 0.0176 -0.0006 0.0106 0.0046 ( 50.27%) -0.7090* C 11 s( 29.89%)p 2.34( 69.99%)d 0.00( 0.12%) -0.0003 -0.5467 -0.0044 0.0031 -0.0007 0.0130 -0.0007 -0.0005 0.0001 0.7718 -0.0012 -0.0165 -0.0017 -0.3218 0.0134 0.0044 -0.0001 -0.0008 -0.0001 0.0015 -0.0007 0.0225 -0.0019 0.0242 -0.0011 0.0100 -0.0009 263. (0.04653) BD*( 1) C 3 - O 15 ( 67.82%) 0.8236* C 3 s( 18.60%)p 4.37( 81.26%)d 0.01( 0.14%) -0.0000 0.4309 0.0183 -0.0028 -0.0013 -0.0021 -0.0122 0.0002 -0.0032 0.0727 0.0052 -0.0018 0.0013 0.8979 -0.0284 -0.0066 0.0012 -0.0008 -0.0010 -0.0012 -0.0061 0.0060 0.0037 0.0015 0.0006 0.0356 -0.0068 ( 32.18%) -0.5672* O 15 s( 32.13%)p 2.11( 67.68%)d 0.01( 0.19%) 0.0000 0.5668 0.0046 -0.0068 -0.0000 -0.0444 0.0007 0.0042 0.0015 -0.0350 0.0003 -0.0026 -0.0011 -0.8205 0.0136 0.0139 -0.0000 -0.0074 0.0011 0.0157 0.0006 -0.0058 -0.0002 0.0036 -0.0004 0.0399 0.0020 264. (0.00769) BD*( 1) C 4 - C 5 ( 49.68%) 0.7049* C 4 s( 28.03%)p 2.56( 71.89%)d 0.00( 0.08%) -0.0001 -0.5287 -0.0282 0.0036 -0.0000 0.7408 -0.0232 -0.0092 -0.0021 -0.3343 -0.0147 0.0041 -0.0002 -0.2397 -0.0071 0.0028 -0.0001 0.0181 0.0011 0.0112 0.0017 -0.0094 0.0031 -0.0104 -0.0030 0.0102 -0.0002 ( 50.32%) -0.7093* C 5 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.08%) -0.0003 -0.5479 -0.0218 -0.0002 -0.0000 -0.7414 0.0029 0.0135 0.0021 0.3062 -0.0161 -0.0032 0.0015 0.2334 -0.0091 -0.0030 0.0010 0.0148 -0.0006 0.0111 -0.0004 -0.0059 0.0011 -0.0161 0.0011 0.0116 -0.0012 265. (0.01478) BD*( 1) C 4 - H 9 ( 40.26%) 0.6345* C 4 s( 21.60%)p 3.63( 78.30%)d 0.00( 0.10%) -0.0002 0.4645 -0.0130 0.0046 -0.0001 0.0095 0.0082 -0.0022 -0.0016 -0.0806 0.0124 -0.0008 -0.0001 -0.8809 -0.0068 -0.0081 -0.0024 0.0033 -0.0026 -0.0033 0.0009 -0.0006 0.0036 0.0019 -0.0031 0.0312 0.0046 ( 59.74%) -0.7729* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0017 0.0001 -0.0006 0.0031 0.0166 266. (0.01484) BD*( 1) C 4 - H 10 ( 39.84%) 0.6312* C 4 s( 21.75%)p 3.59( 78.15%)d 0.00( 0.09%) -0.0001 0.4662 -0.0130 0.0045 -0.0001 0.0658 0.0088 -0.0025 -0.0023 -0.8207 -0.0058 -0.0092 -0.0024 0.3214 0.0124 0.0029 0.0009 -0.0041 -0.0013 0.0050 -0.0018 -0.0203 -0.0012 -0.0192 -0.0066 -0.0084 -0.0004 ( 60.16%) -0.7757* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0020 0.0001 -0.0022 0.0159 -0.0055 267. (0.00564) BD*( 1) C 5 - H 6 ( 39.70%) 0.6300* C 5 s( 23.13%)p 3.32( 76.78%)d 0.00( 0.09%) -0.0001 0.4809 -0.0048 0.0023 0.0002 -0.6524 0.0002 -0.0080 0.0001 -0.5255 -0.0137 -0.0022 -0.0002 -0.2563 -0.0081 -0.0010 -0.0002 0.0227 0.0018 0.0105 0.0014 0.0111 -0.0014 0.0037 -0.0000 -0.0116 0.0008 ( 60.30%) -0.7766* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0118 0.0086 0.0039 268. (0.00982) BD*( 1) C 5 - H 7 ( 40.35%) 0.6352* C 5 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) -0.0000 -0.4826 0.0083 0.0013 0.0000 0.0496 -0.0169 0.0031 0.0004 -0.0784 0.0008 -0.0010 0.0005 -0.8702 -0.0023 -0.0018 -0.0008 0.0002 -0.0007 -0.0002 0.0024 -0.0048 0.0006 -0.0012 0.0011 -0.0298 -0.0017 ( 59.65%) -0.7723* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0020 -0.0001 -0.0024 0.0002 0.0159 269. (0.00910) BD*( 1) C 5 - H 8 ( 40.25%) 0.6345* C 5 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.09%) 0.0000 -0.4850 0.0072 0.0011 0.0001 0.1415 -0.0145 0.0041 0.0005 -0.7889 -0.0005 -0.0001 -0.0003 0.3480 0.0047 0.0003 0.0010 0.0051 0.0018 -0.0028 -0.0012 0.0198 0.0005 0.0208 0.0010 0.0083 -0.0002 ( 59.75%) -0.7730* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0000 -0.0037 0.0141 -0.0064 270. (0.00720) BD*( 1) C 11 - H 12 ( 40.21%) 0.6341* C 11 s( 23.18%)p 3.31( 76.72%)d 0.00( 0.10%) -0.0001 0.4815 -0.0011 0.0004 -0.0004 -0.7089 -0.0092 -0.0006 -0.0002 0.4534 -0.0141 0.0057 0.0004 0.2422 0.0126 0.0007 0.0005 -0.0191 -0.0049 -0.0165 0.0007 0.0050 0.0033 0.0136 0.0008 -0.0108 -0.0017 ( 59.79%) -0.7732* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0002 0.0121 -0.0089 -0.0031 271. (0.00657) BD*( 1) C 11 - H 13 ( 39.47%) 0.6283* C 11 s( 23.65%)p 3.22( 76.25%)d 0.00( 0.09%) 0.0001 -0.4863 0.0010 -0.0013 0.0002 -0.7041 -0.0093 -0.0013 -0.0004 -0.4428 0.0114 -0.0063 -0.0009 -0.2654 -0.0091 -0.0008 -0.0000 -0.0183 -0.0046 -0.0162 -0.0005 -0.0069 -0.0023 -0.0123 -0.0016 0.0102 0.0012 ( 60.53%) -0.7780* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0001 0.0120 0.0081 0.0051 272. (0.00704) BD*( 1) C 11 - H 14 ( 39.90%) 0.6316* C 11 s( 23.20%)p 3.31( 76.69%)d 0.00( 0.10%) -0.0002 0.4817 -0.0014 0.0023 -0.0001 0.0125 -0.0008 -0.0001 0.0002 -0.0244 -0.0189 0.0021 -0.0003 -0.8751 0.0014 -0.0052 -0.0004 -0.0005 0.0002 0.0006 -0.0008 0.0081 -0.0019 -0.0033 0.0029 0.0302 0.0048 ( 60.10%) -0.7753* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0000 -0.0007 0.0155 273. (0.00802) BD*( 1) O 15 - H 16 ( 26.75%) 0.5172* O 15 s( 20.24%)p 3.92( 79.44%)d 0.02( 0.32%) 0.0002 -0.4498 -0.0068 -0.0052 0.0000 0.6481 -0.0118 0.0028 -0.0013 -0.5188 0.0102 -0.0041 0.0015 -0.3224 0.0312 -0.0058 -0.0017 0.0483 0.0013 0.0034 0.0028 -0.0021 -0.0023 -0.0131 0.0000 0.0259 0.0024 ( 73.25%) -0.8558* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 -0.0004 -0.0140 0.0111 0.0026 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 2 105.0 204.5 105.0 202.8 1.7 74.4 27.1 2.6 3. BD ( 1) C 1 - H 20 119.5 77.4 120.1 79.3 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 75.1 147.2 74.8 144.5 2.6 104.9 328.8 1.5 8. BD ( 1) C 3 - C 4 106.6 212.2 104.9 210.3 2.5 73.1 34.8 2.6 9. BD ( 1) C 3 - C 11 112.9 89.2 111.7 89.6 1.3 -- -- -- 10. BD ( 1) C 3 - O 15 3.8 60.5 5.2 102.6 3.5 176.1 225.4 1.0 11. BD ( 1) C 4 - C 5 73.7 156.6 72.7 154.0 2.7 105.9 338.3 1.6 15. BD ( 1) C 5 - H 7 6.1 129.8 5.6 114.9 1.6 -- -- -- 16. BD ( 1) C 5 - H 8 113.6 100.8 113.9 99.5 1.3 -- -- -- 17. BD ( 1) C 11 - H 12 74.0 147.3 73.2 148.2 1.2 -- -- -- 20. BD ( 1) O 15 - H 16 71.8 141.2 69.9 141.3 1.8 -- -- -- 28. LP ( 1) O 15 -- -- 50.5 323.5 -- -- -- -- 29. LP ( 2) O 15 -- -- 93.3 52.4 -- -- -- -- 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 / 75. RY*( 2) C 3 1.03 1.58 0.036 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 2 - C 3 0.85 0.98 0.026 1. BD ( 1) C 1 - C 2 /261. BD*( 1) C 3 - C 4 1.98 0.97 0.039 2. BD ( 1) C 1 - H 19 /258. BD*( 1) C 2 - C 3 3.24 0.87 0.048 3. BD ( 1) C 1 - H 20 / 52. RY*( 1) C 2 0.68 1.27 0.026 3. BD ( 1) C 1 - H 20 / 55. RY*( 4) C 2 0.54 1.76 0.028 3. BD ( 1) C 1 - H 20 /260. BD*( 1) C 2 - H 18 2.53 0.90 0.043 4. BD ( 1) C 1 - H 21 / 52. RY*( 1) C 2 0.60 1.26 0.025 4. BD ( 1) C 1 - H 21 / 55. RY*( 4) C 2 0.64 1.76 0.030 4. BD ( 1) C 1 - H 21 /259. BD*( 1) C 2 - H 17 2.84 0.89 0.045 5. BD ( 1) C 2 - C 3 / 30. RY*( 1) C 1 0.81 1.33 0.029 5. BD ( 1) C 2 - C 3 / 97. RY*( 2) C 4 1.59 1.55 0.045 5. BD ( 1) C 2 - C 3 /165. RY*( 1) C 11 0.62 1.33 0.026 5. BD ( 1) C 2 - C 3 /203. RY*( 2) O 15 0.69 1.50 0.029 5. BD ( 1) C 2 - C 3 /254. BD*( 1) C 1 - C 2 0.72 0.99 0.024 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 1 - H 19 0.99 1.00 0.028 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 3 - C 4 0.83 0.97 0.025 5. BD ( 1) C 2 - C 3 /262. BD*( 1) C 3 - C 11 0.92 0.97 0.027 5. BD ( 1) C 2 - C 3 /264. BD*( 1) C 4 - C 5 2.42 0.98 0.044 5. BD ( 1) C 2 - C 3 /270. BD*( 1) C 11 - H 12 1.78 1.00 0.038 5. BD ( 1) C 2 - C 3 /273. BD*( 1) O 15 - H 16 2.17 1.03 0.042 6. BD ( 1) C 2 - H 17 / 74. RY*( 1) C 3 0.56 1.41 0.025 6. BD ( 1) C 2 - H 17 /257. BD*( 1) C 1 - H 21 2.69 0.90 0.044 6. BD ( 1) C 2 - H 17 /263. BD*( 1) C 3 - O 15 4.81 0.76 0.054 7. BD ( 1) C 2 - H 18 / 76. RY*( 3) C 3 0.61 1.43 0.026 7. BD ( 1) C 2 - H 18 /256. BD*( 1) C 1 - H 20 2.96 0.89 0.046 7. BD ( 1) C 2 - H 18 /262. BD*( 1) C 3 - C 11 4.16 0.85 0.053 8. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 1.45 1.53 0.042 8. BD ( 1) C 3 - C 4 /118. RY*( 1) C 5 0.71 1.29 0.027 8. BD ( 1) C 3 - C 4 /166. RY*( 2) C 11 0.86 1.30 0.030 8. BD ( 1) C 3 - C 4 /202. RY*( 1) O 15 0.72 1.27 0.027 8. BD ( 1) C 3 - C 4 /254. BD*( 1) C 1 - C 2 2.41 0.99 0.044 8. BD ( 1) C 3 - C 4 /258. BD*( 1) C 2 - C 3 0.87 0.98 0.026 8. BD ( 1) C 3 - C 4 /262. BD*( 1) C 3 - C 11 0.73 0.97 0.024 8. BD ( 1) C 3 - C 4 /264. BD*( 1) C 4 - C 5 0.70 0.98 0.023 8. BD ( 1) C 3 - C 4 /267. BD*( 1) C 5 - H 6 1.09 1.00 0.029 8. BD ( 1) C 3 - C 4 /271. BD*( 1) C 11 - H 13 1.69 1.01 0.037 9. BD ( 1) C 3 - C 11 / 52. RY*( 1) C 2 0.95 1.39 0.032 9. BD ( 1) C 3 - C 11 / 96. RY*( 1) C 4 1.17 1.40 0.036 9. BD ( 1) C 3 - C 11 /258. BD*( 1) C 2 - C 3 0.96 0.99 0.028 9. BD ( 1) C 3 - C 11 /260. BD*( 1) C 2 - H 18 1.65 1.02 0.037 9. BD ( 1) C 3 - C 11 /261. BD*( 1) C 3 - C 4 0.68 0.98 0.023 9. BD ( 1) C 3 - C 11 /266. BD*( 1) C 4 - H 10 1.65 1.02 0.037 10. BD ( 1) C 3 - O 15 / 74. RY*( 1) C 3 0.64 1.74 0.030 10. BD ( 1) C 3 - O 15 /259. BD*( 1) C 2 - H 17 1.42 1.22 0.037 10. BD ( 1) C 3 - O 15 /265. BD*( 1) C 4 - H 9 1.17 1.21 0.034 10. BD ( 1) C 3 - O 15 /272. BD*( 1) C 11 - H 14 1.23 1.22 0.035 11. BD ( 1) C 4 - C 5 / 75. RY*( 2) C 3 0.65 1.59 0.029 11. BD ( 1) C 4 - C 5 / 76. RY*( 3) C 3 0.83 1.56 0.032 11. BD ( 1) C 4 - C 5 /258. BD*( 1) C 2 - C 3 1.89 0.99 0.039 11. BD ( 1) C 4 - C 5 /261. BD*( 1) C 3 - C 4 0.78 0.98 0.025 11. BD ( 1) C 4 - C 5 /267. BD*( 1) C 5 - H 6 0.50 1.01 0.020 12. BD ( 1) C 4 - H 9 / 75. RY*( 2) C 3 0.54 1.47 0.025 12. BD ( 1) C 4 - H 9 /263. BD*( 1) C 3 - O 15 5.30 0.76 0.057 12. BD ( 1) C 4 - H 9 /268. BD*( 1) C 5 - H 7 2.98 0.88 0.046 13. BD ( 1) C 4 - H 10 / 74. RY*( 1) C 3 0.53 1.41 0.024 13. BD ( 1) C 4 - H 10 /262. BD*( 1) C 3 - C 11 3.94 0.85 0.052 13. BD ( 1) C 4 - H 10 /269. BD*( 1) C 5 - H 8 3.06 0.88 0.047 14. BD ( 1) C 5 - H 6 /261. BD*( 1) C 3 - C 4 3.18 0.87 0.047 15. BD ( 1) C 5 - H 7 / 96. RY*( 1) C 4 0.59 1.29 0.025 15. BD ( 1) C 5 - H 7 /265. BD*( 1) C 4 - H 9 2.71 0.90 0.044 16. BD ( 1) C 5 - H 8 / 96. RY*( 1) C 4 0.67 1.29 0.026 16. BD ( 1) C 5 - H 8 /266. BD*( 1) C 4 - H 10 2.49 0.91 0.042 17. BD ( 1) C 11 - H 12 / 75. RY*( 2) C 3 0.74 1.48 0.030 17. BD ( 1) C 11 - H 12 /258. BD*( 1) C 2 - C 3 3.41 0.88 0.049 18. BD ( 1) C 11 - H 13 /261. BD*( 1) C 3 - C 4 3.40 0.87 0.049 19. BD ( 1) C 11 - H 14 / 75. RY*( 2) C 3 1.18 1.48 0.037 19. BD ( 1) C 11 - H 14 /263. BD*( 1) C 3 - O 15 5.15 0.77 0.057 20. BD ( 1) O 15 - H 16 / 52. RY*( 1) C 2 0.65 1.49 0.028 20. BD ( 1) O 15 - H 16 / 74. RY*( 1) C 3 2.56 1.63 0.058 20. BD ( 1) O 15 - H 16 /258. BD*( 1) C 2 - C 3 2.54 1.09 0.047 21. CR ( 1) C 1 / 53. RY*( 2) C 2 0.58 10.95 0.071 21. CR ( 1) C 1 / 55. RY*( 4) C 2 0.55 11.29 0.070 22. CR ( 1) C 2 / 76. RY*( 3) C 3 1.22 10.97 0.103 23. CR ( 1) C 3 / 54. RY*( 3) C 2 0.53 11.19 0.069 23. CR ( 1) C 3 / 98. RY*( 3) C 4 0.86 10.99 0.087 23. CR ( 1) C 3 /167. RY*( 3) C 11 0.60 10.94 0.072 23. CR ( 1) C 3 /263. BD*( 1) C 3 - O 15 1.09 10.37 0.096 24. CR ( 1) C 4 / 74. RY*( 1) C 3 0.50 10.95 0.066 24. CR ( 1) C 4 / 75. RY*( 2) C 3 0.94 11.00 0.091 25. CR ( 1) C 5 / 97. RY*( 2) C 4 0.59 10.98 0.072 25. CR ( 1) C 5 / 99. RY*( 4) C 4 0.65 11.40 0.077 26. CR ( 1) C 11 / 75. RY*( 2) C 3 2.04 10.99 0.134 26. CR ( 1) C 11 /192. RY*( 1) H 13 0.54 10.96 0.069 27. CR ( 1) O 15 / 74. RY*( 1) C 3 2.31 19.82 0.191 27. CR ( 1) O 15 / 76. RY*( 3) C 3 0.64 19.85 0.101 28. LP ( 1) O 15 / 74. RY*( 1) C 3 3.59 1.53 0.066 28. LP ( 1) O 15 /226. RY*( 3) H 16 0.57 2.18 0.032 28. LP ( 1) O 15 /258. BD*( 1) C 2 - C 3 0.87 0.98 0.026 28. LP ( 1) O 15 /259. BD*( 1) C 2 - H 17 0.63 1.01 0.023 28. LP ( 1) O 15 /261. BD*( 1) C 3 - C 4 1.07 0.98 0.029 28. LP ( 1) O 15 /262. BD*( 1) C 3 - C 11 2.16 0.97 0.041 29. LP ( 2) O 15 / 77. RY*( 4) C 3 0.62 1.81 0.030 29. LP ( 2) O 15 /224. RY*( 1) H 16 1.11 2.31 0.046 29. LP ( 2) O 15 /261. BD*( 1) C 3 - C 4 6.49 0.67 0.059 29. LP ( 2) O 15 /262. BD*( 1) C 3 - C 11 4.76 0.67 0.050 29. LP ( 2) O 15 /265. BD*( 1) C 4 - H 9 0.99 0.70 0.024 29. LP ( 2) O 15 /272. BD*( 1) C 11 - H 14 0.83 0.70 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H14O) 1. BD ( 1) C 1 - C 2 1.98914 -0.59714 261(v),75(v),258(g) 2. BD ( 1) C 1 - H 19 1.98776 -0.48455 258(v) 3. BD ( 1) C 1 - H 20 1.98887 -0.48786 260(v),52(v),55(v) 4. BD ( 1) C 1 - H 21 1.98845 -0.48237 259(v),55(v),52(v) 5. BD ( 1) C 2 - C 3 1.97038 -0.59372 264(v),273(v),270(v),97(v) 255(v),262(g),261(g),30(v) 254(g),203(v),165(v) 6. BD ( 1) C 2 - H 17 1.97436 -0.48150 263(v),257(v),74(v) 7. BD ( 1) C 2 - H 18 1.97626 -0.47624 262(v),256(v),76(v) 8. BD ( 1) C 3 - C 4 1.97645 -0.59492 254(v),271(v),53(v),267(v) 258(g),166(v),262(g),202(v) 118(v),264(g) 9. BD ( 1) C 3 - C 11 1.98234 -0.60794 260(v),266(v),96(v),258(g) 52(v),261(g) 10. BD ( 1) C 3 - O 15 1.98980 -0.81401 259(v),272(v),265(v),74(g) 11. BD ( 1) C 4 - C 5 1.98950 -0.60634 258(v),76(v),261(g),75(v) 267(g) 12. BD ( 1) C 4 - H 9 1.97314 -0.48506 263(v),268(v),75(v) 13. BD ( 1) C 4 - H 10 1.97689 -0.48083 262(v),269(v),74(v) 14. BD ( 1) C 5 - H 6 1.98783 -0.49574 261(v) 15. BD ( 1) C 5 - H 7 1.98869 -0.49978 265(v),96(v) 16. BD ( 1) C 5 - H 8 1.98910 -0.50030 266(v),96(v) 17. BD ( 1) C 11 - H 12 1.98732 -0.50114 258(v),75(v) 18. BD ( 1) C 11 - H 13 1.98759 -0.49733 261(v) 19. BD ( 1) C 11 - H 14 1.98307 -0.49934 263(v),75(v) 20. BD ( 1) O 15 - H 16 1.98754 -0.70772 74(v),258(v),52(r) 21. CR ( 1) C 1 1.99936 -10.00902 53(v),55(v) 22. CR ( 1) C 2 1.99919 -10.01753 76(v) 23. CR ( 1) C 3 1.99908 -10.09769 263(g),98(v),167(v),54(v) 24. CR ( 1) C 4 1.99919 -10.02175 75(v),74(v) 25. CR ( 1) C 5 1.99936 -10.02240 99(v),97(v) 26. CR ( 1) C 11 1.99926 -10.01320 75(v),192(v) 27. CR ( 1) O 15 1.99977 -18.89918 74(v),76(v) 28. LP ( 1) O 15 1.97912 -0.60168 74(v),262(v),261(v),258(v) 259(r),226(v) 29. LP ( 2) O 15 1.95943 -0.29491 261(v),262(v),224(v),265(r) 272(r),77(v) 30. RY*( 1) C 1 0.00272 0.73620 31. RY*( 2) C 1 0.00105 0.92371 32. RY*( 3) C 1 0.00050 1.63380 33. RY*( 4) C 1 0.00028 1.06336 34. RY*( 5) C 1 0.00017 0.94951 35. RY*( 6) C 1 0.00010 1.34321 36. RY*( 7) C 1 0.00008 0.76931 37. RY*( 8) C 1 0.00005 1.52773 38. RY*( 9) C 1 0.00000 2.94458 39. RY*( 10) C 1 0.00001 0.46785 40. RY*( 11) C 1 0.00001 1.15173 41. RY*( 12) C 1 0.00000 3.11764 42. RY*( 13) C 1 0.00000 2.17309 43. RY*( 14) C 1 0.00000 2.76360 44. RY*( 15) C 1 0.00001 1.05412 45. RY*( 16) C 1 0.00000 3.18253 46. RY*( 17) C 1 0.00001 1.38442 47. RY*( 18) C 1 0.00000 3.34066 48. RY*( 19) C 1 0.00000 23.08678 49. RY*( 20) C 1 0.00000 2.51885 50. RY*( 21) C 1 0.00001 1.98692 51. RY*( 22) C 1 0.00001 2.59617 52. RY*( 1) C 2 0.00513 0.78165 53. RY*( 2) C 2 0.00279 0.93913 54. RY*( 3) C 2 0.00112 1.09708 55. RY*( 4) C 2 0.00093 1.27671 56. RY*( 5) C 2 0.00069 1.14153 57. RY*( 6) C 2 0.00049 1.49804 58. RY*( 7) C 2 0.00039 1.06820 59. RY*( 8) C 2 0.00023 1.17833 60. RY*( 9) C 2 0.00019 2.11661 61. RY*( 10) C 2 0.00011 2.63485 62. RY*( 11) C 2 0.00005 1.30494 63. RY*( 12) C 2 0.00003 1.67936 64. RY*( 13) C 2 0.00003 1.32171 65. RY*( 14) C 2 0.00001 2.95302 66. RY*( 15) C 2 0.00001 1.81930 67. RY*( 16) C 2 0.00000 3.27798 68. RY*( 17) C 2 0.00000 1.14542 69. RY*( 18) C 2 0.00000 3.44046 70. RY*( 19) C 2 0.00000 2.34841 71. RY*( 20) C 2 0.00000 3.08527 72. RY*( 21) C 2 0.00000 22.91450 73. RY*( 22) C 2 0.00001 3.52831 74. RY*( 1) C 3 0.00669 0.92433 75. RY*( 2) C 3 0.00370 0.98025 76. RY*( 3) C 3 0.00326 0.95567 77. RY*( 4) C 3 0.00176 1.51787 78. RY*( 5) C 3 0.00143 1.55769 79. RY*( 6) C 3 0.00121 1.26398 80. RY*( 7) C 3 0.00081 2.63800 81. RY*( 8) C 3 0.00060 3.31879 82. RY*( 9) C 3 0.00039 1.15859 83. RY*( 10) C 3 0.00024 2.08199 84. RY*( 11) C 3 0.00024 2.17082 85. RY*( 12) C 3 0.00012 1.79464 86. RY*( 13) C 3 0.00008 3.10386 87. RY*( 14) C 3 0.00005 2.11895 88. RY*( 15) C 3 0.00004 2.14119 89. RY*( 16) C 3 0.00003 2.13429 90. RY*( 17) C 3 0.00001 3.11141 91. RY*( 18) C 3 0.00002 1.85346 92. RY*( 19) C 3 0.00000 21.57976 93. RY*( 20) C 3 0.00001 2.93591 94. RY*( 21) C 3 0.00000 2.51899 95. RY*( 22) C 3 0.00000 3.04299 96. RY*( 1) C 4 0.00439 0.79058 97. RY*( 2) C 4 0.00280 0.96004 98. RY*( 3) C 4 0.00125 0.89670 99. RY*( 4) C 4 0.00103 1.37555 100. RY*( 5) C 4 0.00075 1.08303 101. RY*( 6) C 4 0.00060 1.34187 102. RY*( 7) C 4 0.00036 1.12744 103. RY*( 8) C 4 0.00020 1.68307 104. RY*( 9) C 4 0.00014 2.17017 105. RY*( 10) C 4 0.00008 2.31443 106. RY*( 11) C 4 0.00004 1.19458 107. RY*( 12) C 4 0.00004 1.94451 108. RY*( 13) C 4 0.00002 2.41254 109. RY*( 14) C 4 0.00001 1.82392 110. RY*( 15) C 4 0.00000 2.59920 111. RY*( 16) C 4 0.00001 0.96070 112. RY*( 17) C 4 0.00000 3.29989 113. RY*( 18) C 4 0.00000 3.14292 114. RY*( 19) C 4 0.00000 1.50346 115. RY*( 20) C 4 0.00000 3.27691 116. RY*( 21) C 4 0.00000 23.10569 117. RY*( 22) C 4 0.00000 3.39586 118. RY*( 1) C 5 0.00355 0.69336 119. RY*( 2) C 5 0.00091 0.98156 120. RY*( 3) C 5 0.00054 1.38542 121. RY*( 4) C 5 0.00031 1.34778 122. RY*( 5) C 5 0.00021 0.77187 123. RY*( 6) C 5 0.00011 0.97338 124. RY*( 7) C 5 0.00012 1.11743 125. RY*( 8) C 5 0.00004 1.23615 126. RY*( 9) C 5 0.00005 0.72479 127. RY*( 10) C 5 0.00003 1.48503 128. RY*( 11) C 5 0.00000 0.80697 129. RY*( 12) C 5 0.00000 3.01184 130. RY*( 13) C 5 0.00001 1.92581 131. RY*( 14) C 5 0.00000 2.79805 132. RY*( 15) C 5 0.00000 2.94820 133. RY*( 16) C 5 0.00000 3.06444 134. RY*( 17) C 5 0.00000 1.80636 135. RY*( 18) C 5 0.00000 2.76626 136. RY*( 19) C 5 0.00000 1.37236 137. RY*( 20) C 5 0.00000 2.83711 138. RY*( 21) C 5 0.00000 23.25416 139. RY*( 22) C 5 0.00000 3.11106 140. RY*( 1) H 6 0.00081 0.80066 141. RY*( 2) H 6 0.00011 2.03996 142. RY*( 3) H 6 0.00011 1.98134 143. RY*( 4) H 6 0.00006 2.15692 144. RY*( 5) H 6 0.00002 2.69511 145. RY*( 1) H 7 0.00141 0.77030 146. RY*( 2) H 7 0.00015 2.05168 147. RY*( 3) H 7 0.00013 2.03144 148. RY*( 4) H 7 0.00008 2.15629 149. RY*( 5) H 7 0.00004 2.65356 150. RY*( 1) H 8 0.00088 0.77971 151. RY*( 2) H 8 0.00014 2.00858 152. RY*( 3) H 8 0.00011 2.00851 153. RY*( 4) H 8 0.00007 2.10935 154. RY*( 5) H 8 0.00003 2.80398 155. RY*( 1) H 9 0.00115 0.86185 156. RY*( 2) H 9 0.00017 2.09114 157. RY*( 3) H 9 0.00014 2.28599 158. RY*( 4) H 9 0.00006 2.18567 159. RY*( 5) H 9 0.00003 2.84535 160. RY*( 1) H 10 0.00131 0.94394 161. RY*( 2) H 10 0.00016 2.04487 162. RY*( 3) H 10 0.00014 2.33934 163. RY*( 4) H 10 0.00007 2.22185 164. RY*( 5) H 10 0.00003 2.70503 165. RY*( 1) C 11 0.00287 0.73564 166. RY*( 2) C 11 0.00242 0.70818 167. RY*( 3) C 11 0.00114 0.84555 168. RY*( 4) C 11 0.00053 0.94032 169. RY*( 5) C 11 0.00038 0.77400 170. RY*( 6) C 11 0.00028 1.24065 171. RY*( 7) C 11 0.00017 1.31084 172. RY*( 8) C 11 0.00013 1.45717 173. RY*( 9) C 11 0.00010 1.40010 174. RY*( 10) C 11 0.00004 0.92365 175. RY*( 11) C 11 0.00003 1.03957 176. RY*( 12) C 11 0.00003 1.38829 177. RY*( 13) C 11 0.00001 1.89888 178. RY*( 14) C 11 0.00001 3.38446 179. RY*( 15) C 11 0.00000 2.91543 180. RY*( 16) C 11 0.00000 3.58658 181. RY*( 17) C 11 0.00001 3.20639 182. RY*( 18) C 11 0.00000 2.69426 183. RY*( 19) C 11 0.00000 1.61177 184. RY*( 20) C 11 0.00000 3.12702 185. RY*( 21) C 11 0.00000 23.19497 186. RY*( 22) C 11 0.00000 2.76558 187. RY*( 1) H 12 0.00091 0.87455 188. RY*( 2) H 12 0.00014 2.10951 189. RY*( 3) H 12 0.00011 2.04653 190. RY*( 4) H 12 0.00008 2.46403 191. RY*( 5) H 12 0.00003 2.35265 192. RY*( 1) H 13 0.00079 0.94640 193. RY*( 2) H 13 0.00014 2.09739 194. RY*( 3) H 13 0.00010 2.00870 195. RY*( 4) H 13 0.00008 2.46287 196. RY*( 5) H 13 0.00003 2.36343 197. RY*( 1) H 14 0.00070 0.87387 198. RY*( 2) H 14 0.00012 1.99864 199. RY*( 3) H 14 0.00013 2.09254 200. RY*( 4) H 14 0.00007 2.29266 201. RY*( 5) H 14 0.00004 2.59896 202. RY*( 1) O 15 0.00325 0.67647 203. RY*( 2) O 15 0.00218 0.90839 204. RY*( 3) O 15 0.00042 0.51003 205. RY*( 4) O 15 0.00021 1.80951 206. RY*( 5) O 15 0.00012 2.07164 207. RY*( 6) O 15 0.00012 1.67878 208. RY*( 7) O 15 0.00008 2.01399 209. RY*( 8) O 15 0.00005 2.28415 210. RY*( 9) O 15 0.00006 1.53228 211. RY*( 10) O 15 0.00002 3.33471 212. RY*( 11) O 15 0.00001 1.81778 213. RY*( 12) O 15 0.00001 2.21290 214. RY*( 13) O 15 0.00000 49.58665 215. RY*( 14) O 15 0.00000 6.70916 216. RY*( 15) O 15 0.00000 4.68692 217. RY*( 16) O 15 0.00000 5.38409 218. RY*( 17) O 15 0.00000 4.94870 219. RY*( 18) O 15 0.00000 5.41382 220. RY*( 19) O 15 0.00000 2.08155 221. RY*( 20) O 15 0.00000 6.71266 222. RY*( 21) O 15 0.00000 4.90544 223. RY*( 22) O 15 0.00000 6.79647 224. RY*( 1) H 16 0.00088 2.01600 225. RY*( 2) H 16 0.00076 1.66578 226. RY*( 3) H 16 0.00051 1.58040 227. RY*( 4) H 16 0.00029 2.18094 228. RY*( 5) H 16 0.00000 2.64368 229. RY*( 1) H 17 0.00094 0.87617 230. RY*( 2) H 17 0.00017 2.10098 231. RY*( 3) H 17 0.00014 2.30390 232. RY*( 4) H 17 0.00006 2.19594 233. RY*( 5) H 17 0.00002 2.81351 234. RY*( 1) H 18 0.00123 0.96742 235. RY*( 2) H 18 0.00016 2.06158 236. RY*( 3) H 18 0.00014 2.32592 237. RY*( 4) H 18 0.00008 2.27821 238. RY*( 5) H 18 0.00003 2.65783 239. RY*( 1) H 19 0.00083 0.79000 240. RY*( 2) H 19 0.00012 2.06397 241. RY*( 3) H 19 0.00009 1.98017 242. RY*( 4) H 19 0.00006 2.15707 243. RY*( 5) H 19 0.00002 2.74074 244. RY*( 1) H 20 0.00085 0.79080 245. RY*( 2) H 20 0.00014 2.02830 246. RY*( 3) H 20 0.00012 2.02398 247. RY*( 4) H 20 0.00007 2.13937 248. RY*( 5) H 20 0.00003 2.79129 249. RY*( 1) H 21 0.00087 0.93902 250. RY*( 2) H 21 0.00014 2.01660 251. RY*( 3) H 21 0.00013 2.09611 252. RY*( 4) H 21 0.00008 2.05448 253. RY*( 5) H 21 0.00003 2.65664 254. BD*( 1) C 1 - C 2 0.00757 0.39554 255. BD*( 1) C 1 - H 19 0.00527 0.41111 256. BD*( 1) C 1 - H 20 0.00852 0.40954 257. BD*( 1) C 1 - H 21 0.00823 0.42118 258. BD*( 1) C 2 - C 3 0.03216 0.38329 259. BD*( 1) C 2 - H 17 0.01311 0.40558 260. BD*( 1) C 2 - H 18 0.01516 0.41130 261. BD*( 1) C 3 - C 4 0.03956 0.37538 262. BD*( 1) C 3 - C 11 0.03475 0.37223 263. BD*( 1) C 3 - O 15 0.04653 0.27413 264. BD*( 1) C 4 - C 5 0.00769 0.38555 265. BD*( 1) C 4 - H 9 0.01478 0.40058 266. BD*( 1) C 4 - H 10 0.01484 0.40811 267. BD*( 1) C 5 - H 6 0.00564 0.40211 268. BD*( 1) C 5 - H 7 0.00982 0.39449 269. BD*( 1) C 5 - H 8 0.00910 0.39979 270. BD*( 1) C 11 - H 12 0.00720 0.40289 271. BD*( 1) C 11 - H 13 0.00657 0.41472 272. BD*( 1) C 11 - H 14 0.00704 0.40149 273. BD*( 1) O 15 - H 16 0.00802 0.43408 ------------------------------- Total Lewis 57.60825 ( 99.3246%) Valence non-Lewis 0.30156 ( 0.5199%) Rydberg non-Lewis 0.09019 ( 0.1555%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\11-Sep-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H14O 3- methyl-3-pentanol conformer 2\\0,1\C\C,1,1.529528167\C,2,1.538832527,1 ,115.9341586\C,3,1.544944739,2,108.5419204,1,-178.296215,0\C,4,1.53035 6702,3,116.1244058,2,174.3584941,0\H,5,1.09217366,4,110.2447597,3,-177 .2250857,0\H,5,1.0935785,4,111.7251223,3,-58.70975916,0\H,5,1.09217466 1,4,112.491655,3,63.20326321,0\H,4,1.095115118,3,108.2810406,2,-62.343 94578,0\H,4,1.093908417,3,107.2695669,2,52.39493653,0\C,3,1.532648116, 2,111.8450063,1,58.09370705,0\H,11,1.092830508,3,111.1834192,2,-179.07 88679,0\H,11,1.089899933,3,110.6673226,2,-59.52251472,0\H,11,1.0931682 51,3,111.0995204,2,61.0713699,0\O,3,1.442420924,2,105.1206636,1,-60.78 072623,0\H,15,0.963282234,3,108.8130934,2,174.2431731,0\H,2,1.09473448 7,1,109.8940895,3,122.8832757,0\H,2,1.094144894,1,108.9713614,3,-120.7 206003,0\H,1,1.092561939,2,110.1477895,3,173.943309,0\H,1,1.092119505, 2,112.2469823,3,-66.66936596,0\H,1,1.090687975,2,110.8705516,3,54.4240 2359,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-312.4030898\RMSD=3.480e -09\Dipole=0.2019633,0.4636436,0.3799959\Quadrupole=1.9461701,-1.33206 32,-0.6141069,-0.5342974,0.3025679,-0.8713249\PG=C01 [X(C6H14O1)]\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 6 minutes 9.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.5 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 11 07:12:23 2025.