Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373249/Gau-2420328.inp" -scrdir="/scratch/webmo-1704971/373249/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2420329. 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 3-Apr-2026 ****************************************** %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; --------------------------- C7H12O3 ethyl levulinate C1 --------------------------- 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 O 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 8 A10 9 D9 0 H 7 B12 8 A11 9 D10 0 O 5 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 4 A15 5 D14 0 H 3 B17 4 A16 5 D15 0 O 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51422 B2 1.51874 B3 1.52128 B4 1.5115 B5 1.34681 B6 1.44907 B7 1.51276 B8 1.09233 B9 1.09144 B10 1.09139 B11 1.09124 B12 1.09119 B13 1.20777 B14 1.09166 B15 1.09365 B16 1.09549 B17 1.09492 B18 1.21147 B19 1.08833 B20 1.09452 B21 1.09286 A1 116.22431 A2 113.64301 A3 112.72197 A4 110.99532 A5 116.31114 A6 107.65119 A7 109.61521 A8 111.07289 A9 111.06104 A10 112.11246 A11 112.12454 A12 125.45216 A13 111.67428 A14 110.18146 A15 110.18983 A16 111.33045 A17 121.64825 A18 110.00185 A19 109.3626 A20 111.09299 D1 171.77551 D2 169.98083 D3 168.07688 D4 177.99068 D5 -179.59454 D6 179.99428 D7 -60.3879 D8 60.3709 D9 60.70221 D10 -60.71805 D11 -12.86522 D12 -66.98825 D13 49.48265 D14 48.95217 D15 -66.68866 D16 -179.85659 D17 169.49265 D18 -70.66943 D19 47.17135 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 1.514223 3 6 0 1.362414 0.000000 2.185332 4 6 0 1.300234 0.199356 3.692212 5 6 0 2.630076 -0.042965 4.368558 6 8 0 2.608084 0.387644 5.644488 7 6 0 3.814688 0.169786 6.416784 8 6 0 3.573301 0.713060 7.807838 9 1 0 4.466100 0.564739 8.419471 10 1 0 3.351691 1.781369 7.778923 11 1 0 2.738909 0.200525 8.289735 12 1 0 4.032551 -0.899448 6.425467 13 1 0 4.642460 0.674754 5.916291 14 8 0 3.590662 -0.567250 3.857563 15 1 0 0.947326 1.199087 3.952423 16 1 0 0.570475 -0.485277 4.133585 17 1 0 1.850662 -0.951946 1.949717 18 1 0 1.991380 0.759048 1.708788 19 8 0 -1.031300 -0.002581 2.149883 20 1 0 -1.005531 -0.186498 -0.372262 21 1 0 0.341812 0.974395 -0.362882 22 1 0 0.693157 -0.747791 -0.393301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514223 0.000000 3 C 2.575238 1.518736 0.000000 4 C 3.919539 2.544403 1.521281 0.000000 5 C 5.099357 3.881543 2.524933 1.511504 0.000000 6 O 6.229977 4.900148 3.696988 2.357393 1.346812 7 C 7.466980 6.214159 4.893634 3.707647 2.375668 8 C 8.616221 7.272312 6.083506 4.729599 3.645531 9 H 9.547380 8.243023 6.986865 5.701157 4.488896 10 H 8.655562 7.324860 6.198286 4.838641 3.934401 11 H 8.732786 7.310909 6.260885 4.817365 3.930237 12 H 7.639182 6.418005 5.090912 4.017911 2.632750 13 H 7.550512 6.433190 5.013387 4.042648 2.638235 14 O 5.300511 4.325028 2.843100 2.420968 1.207774 15 H 4.237556 2.877508 2.175481 1.091657 2.132489 16 H 4.200888 2.724333 2.158321 1.093654 2.119625 17 H 2.851763 2.126219 1.095492 2.159805 2.698986 18 H 2.731612 2.140001 1.094918 2.173686 2.850532 19 O 2.384446 1.211466 2.393978 2.802786 4.281334 20 H 1.088326 2.145857 3.490449 4.688858 5.976087 21 H 1.094515 2.142383 2.912811 4.238283 5.353288 22 H 1.092860 2.162940 2.767029 4.237576 5.188809 6 7 8 9 10 6 O 0.000000 7 C 1.449068 0.000000 8 C 2.391155 1.512761 0.000000 9 H 3.344267 2.142681 1.092330 0.000000 10 H 2.655416 2.160321 1.091436 1.769858 0.000000 11 H 2.655083 2.160137 1.091387 1.769936 1.770734 12 H 2.072593 1.091239 2.173026 2.511546 3.079317 13 H 2.072437 1.091188 2.173136 2.511796 2.521920 14 O 2.251751 2.672643 4.152610 4.781087 4.577137 15 H 2.505921 3.918457 4.690010 5.721773 4.556548 16 H 2.682661 4.020824 4.894192 5.886192 5.114816 17 H 4.002439 5.007032 6.329085 7.141328 6.610881 18 H 4.001000 5.083002 6.301032 7.155087 6.304136 19 O 5.060598 6.459083 7.329867 8.357691 7.353855 20 H 7.041955 8.333822 9.417481 10.382566 9.449852 21 H 6.447383 7.659773 8.790420 9.711194 8.717773 22 H 6.435142 7.547395 8.814080 9.675887 8.958220 11 12 13 14 15 11 H 0.000000 12 H 2.521695 0.000000 13 H 3.079227 1.763339 0.000000 14 O 4.578113 2.626738 2.624350 0.000000 15 H 4.797830 4.476428 4.217312 3.180593 0.000000 16 H 4.737723 4.172558 4.593994 3.033882 1.735487 17 H 6.504845 4.979531 5.116053 2.610645 3.074702 18 H 6.646775 5.400375 4.973773 2.988980 2.513480 19 O 7.207878 6.687868 6.843695 4.959592 2.933959 20 H 9.444618 8.491154 8.496320 6.257905 4.943318 21 H 9.011810 7.950756 7.616651 5.544713 4.363369 22 H 8.971038 7.594087 7.578363 5.147619 4.768674 16 17 18 19 20 16 H 0.000000 17 H 2.574090 0.000000 18 H 3.073590 1.733594 0.000000 19 O 2.594947 3.040899 3.148211 0.000000 20 H 4.782857 3.759699 3.769124 2.528973 0.000000 21 H 4.732984 3.366828 2.656927 3.025542 1.778508 22 H 4.536151 2.621304 2.893912 3.161783 1.789143 21 22 21 H 0.000000 22 H 1.757923 0.000000 Stoichiometry C7H12O3 Framework group C1[X(C7H12O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.182363 0.469234 0.265221 2 6 0 -2.910246 -0.301568 -0.018425 3 6 0 -1.611253 0.473124 0.119521 4 6 0 -0.367900 -0.397451 0.017206 5 6 0 0.904595 0.411778 -0.085498 6 8 0 1.988323 -0.369278 0.085934 7 6 0 3.276270 0.283682 -0.035035 8 6 0 4.344519 -0.765448 0.180875 9 1 0 5.331978 -0.306159 0.096241 10 1 0 4.259370 -1.213982 1.172237 11 1 0 4.270936 -1.559288 -0.564464 12 1 0 3.342349 0.739689 -1.024223 13 1 0 3.330242 1.083559 0.705219 14 8 0 0.964832 1.597201 -0.308793 15 1 0 -0.284772 -1.082662 0.862955 16 1 0 -0.428527 -1.039554 -0.866031 17 1 0 -1.598059 1.244109 -0.658625 18 1 0 -1.630474 1.030924 1.061506 19 8 0 -2.932873 -1.469475 -0.339564 20 1 0 -5.047962 -0.115993 -0.039246 21 1 0 -4.249210 0.677112 1.337733 22 1 0 -4.179847 1.434554 -0.247121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1449314 0.4622097 0.4250677 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 362 symmetry adapted cartesian basis functions of A symmetry. There are 342 symmetry adapted basis functions of A symmetry. 342 basis functions, 516 primitive gaussians, 362 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 521.1178609775 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 342 RedAO= T EigKep= 5.78D-06 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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) = -499.827101850 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0040 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 Alpha occ. eigenvalues -- -10.23316 -10.18941 -10.18828 -10.18022 -10.17357 Alpha occ. eigenvalues -- -1.11269 -1.05518 -1.02660 -0.81450 -0.78422 Alpha occ. eigenvalues -- -0.75484 -0.69136 -0.63672 -0.57516 -0.53875 Alpha occ. eigenvalues -- -0.51296 -0.50868 -0.48611 -0.48092 -0.46338 Alpha occ. eigenvalues -- -0.44914 -0.44839 -0.41837 -0.41302 -0.40729 Alpha occ. eigenvalues -- -0.39156 -0.38064 -0.38016 -0.36377 -0.36102 Alpha occ. eigenvalues -- -0.35628 -0.31339 -0.28674 -0.26181 Alpha virt. eigenvalues -- -0.02881 -0.00423 -0.00026 0.00576 0.02266 Alpha virt. eigenvalues -- 0.02878 0.03101 0.03951 0.04402 0.04701 Alpha virt. eigenvalues -- 0.06189 0.06438 0.06925 0.07475 0.07487 Alpha virt. eigenvalues -- 0.08051 0.08904 0.09401 0.10228 0.11596 Alpha virt. eigenvalues -- 0.11656 0.11821 0.12681 0.14103 0.14641 Alpha virt. eigenvalues -- 0.15095 0.16124 0.16689 0.16913 0.18000 Alpha virt. eigenvalues -- 0.18550 0.18960 0.19236 0.19931 0.20313 Alpha virt. eigenvalues -- 0.20389 0.21754 0.22375 0.23118 0.23534 Alpha virt. eigenvalues -- 0.23852 0.24414 0.24959 0.25585 0.26731 Alpha virt. eigenvalues -- 0.27272 0.27540 0.28397 0.28934 0.29466 Alpha virt. eigenvalues -- 0.29877 0.30757 0.31425 0.32205 0.33573 Alpha virt. eigenvalues -- 0.34185 0.35853 0.37412 0.38397 0.39271 Alpha virt. eigenvalues -- 0.39595 0.40620 0.41147 0.42410 0.43540 Alpha virt. eigenvalues -- 0.44271 0.46517 0.47596 0.48352 0.48730 Alpha virt. eigenvalues -- 0.50687 0.51938 0.52275 0.53603 0.54815 Alpha virt. eigenvalues -- 0.55906 0.57511 0.58384 0.58992 0.59282 Alpha virt. eigenvalues -- 0.60176 0.60686 0.60974 0.62310 0.62945 Alpha virt. eigenvalues -- 0.63770 0.65013 0.65674 0.66199 0.67968 Alpha virt. eigenvalues -- 0.68836 0.69527 0.70412 0.72113 0.72339 Alpha virt. eigenvalues -- 0.73433 0.75260 0.76728 0.77514 0.78961 Alpha virt. eigenvalues -- 0.80641 0.83667 0.83849 0.86221 0.89513 Alpha virt. eigenvalues -- 0.90554 0.91053 0.91864 0.92485 0.94824 Alpha virt. eigenvalues -- 0.96060 0.98085 0.99288 1.01912 1.03952 Alpha virt. eigenvalues -- 1.05729 1.07542 1.08164 1.09677 1.10469 Alpha virt. eigenvalues -- 1.11182 1.11724 1.13225 1.13828 1.16781 Alpha virt. eigenvalues -- 1.17695 1.19176 1.19324 1.21227 1.22242 Alpha virt. eigenvalues -- 1.24149 1.24816 1.25512 1.27015 1.28248 Alpha virt. eigenvalues -- 1.29606 1.29854 1.31764 1.33771 1.37248 Alpha virt. eigenvalues -- 1.38774 1.42372 1.44449 1.44862 1.45028 Alpha virt. eigenvalues -- 1.49838 1.53558 1.55493 1.57423 1.58032 Alpha virt. eigenvalues -- 1.60251 1.63267 1.66977 1.68756 1.70163 Alpha virt. eigenvalues -- 1.70920 1.71646 1.74821 1.76500 1.76733 Alpha virt. eigenvalues -- 1.78634 1.81455 1.82031 1.87839 1.89724 Alpha virt. eigenvalues -- 1.92727 1.93883 1.95298 2.00054 2.03202 Alpha virt. eigenvalues -- 2.05318 2.08745 2.10171 2.12648 2.13309 Alpha virt. eigenvalues -- 2.18609 2.18849 2.20999 2.21021 2.23160 Alpha virt. eigenvalues -- 2.25862 2.26696 2.29029 2.29447 2.30805 Alpha virt. eigenvalues -- 2.32109 2.34764 2.35450 2.37497 2.38785 Alpha virt. eigenvalues -- 2.40675 2.43699 2.44603 2.46413 2.48304 Alpha virt. eigenvalues -- 2.49979 2.52856 2.53635 2.58066 2.59041 Alpha virt. eigenvalues -- 2.64148 2.65684 2.66808 2.67441 2.68331 Alpha virt. eigenvalues -- 2.70741 2.74959 2.79344 2.80332 2.81955 Alpha virt. eigenvalues -- 2.86838 2.88443 2.89095 2.91151 2.93597 Alpha virt. eigenvalues -- 2.97593 3.06816 3.15214 3.17967 3.18745 Alpha virt. eigenvalues -- 3.19346 3.23443 3.24864 3.26367 3.27843 Alpha virt. eigenvalues -- 3.30282 3.31423 3.34234 3.35048 3.36035 Alpha virt. eigenvalues -- 3.36807 3.38319 3.41705 3.42615 3.44884 Alpha virt. eigenvalues -- 3.46098 3.46572 3.48411 3.51893 3.53792 Alpha virt. eigenvalues -- 3.54455 3.55542 3.56268 3.57721 3.59612 Alpha virt. eigenvalues -- 3.61307 3.63440 3.65688 3.67300 3.71140 Alpha virt. eigenvalues -- 3.74410 3.77729 3.80377 3.87411 3.95256 Alpha virt. eigenvalues -- 3.97384 4.08308 4.18357 4.19944 4.21546 Alpha virt. eigenvalues -- 4.22476 4.22687 4.23296 4.24565 4.26757 Alpha virt. eigenvalues -- 4.36235 4.49050 4.49985 4.60944 5.01287 Alpha virt. eigenvalues -- 5.07270 5.08555 5.28890 5.33377 5.41473 Alpha virt. eigenvalues -- 5.78220 5.98957 6.09592 6.78200 6.82101 Alpha virt. eigenvalues -- 6.86411 6.89611 6.94403 7.01077 7.03256 Alpha virt. eigenvalues -- 7.06216 7.13172 7.22013 7.22198 7.24771 Alpha virt. eigenvalues -- 7.26036 7.44673 7.50462 23.89799 23.91870 Alpha virt. eigenvalues -- 23.96554 23.98050 24.01667 24.11010 24.17136 Alpha virt. eigenvalues -- 49.99515 50.00301 50.01650 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17205 -19.12050 -19.11606 -10.30492 -10.26918 1 1 C 1S -0.00000 -0.00001 -0.00000 -0.00001 0.00078 2 2S 0.00000 0.00006 0.00001 0.00001 0.00061 3 2PX 0.00003 0.00005 -0.00001 0.00002 0.00039 4 2PY -0.00000 -0.00012 -0.00000 -0.00002 -0.00020 5 2PZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00009 6 3S 0.00001 -0.00026 -0.00008 -0.00010 0.00060 7 3PX -0.00014 -0.00045 0.00001 -0.00014 -0.00086 8 3PY 0.00003 0.00050 0.00004 0.00011 0.00025 9 3PZ -0.00002 0.00007 0.00003 0.00007 0.00018 10 4S -0.00133 -0.00018 0.00064 0.00050 0.00155 11 4PX -0.00049 0.00132 0.00040 0.00015 -0.00013 12 4PY 0.00043 0.00162 -0.00001 -0.00041 0.00048 13 4PZ 0.00024 0.00029 -0.00013 -0.00007 0.00009 14 5S -0.00436 -0.00472 0.00109 0.00390 0.00860 15 5PX -0.00105 -0.00046 0.00029 0.00046 0.00067 16 5PY 0.00012 0.00047 -0.00002 -0.00060 -0.00126 17 5PZ 0.00009 0.00029 -0.00010 -0.00034 -0.00063 18 6D 0 0.00001 0.00003 -0.00000 0.00001 -0.00003 19 6D+1 -0.00001 0.00004 0.00001 0.00000 -0.00001 20 6D-1 0.00000 0.00003 -0.00000 -0.00002 0.00003 21 6D+2 -0.00000 -0.00009 -0.00001 -0.00000 -0.00002 22 6D-2 -0.00001 0.00004 0.00001 0.00002 -0.00003 23 7D 0 -0.00002 -0.00009 0.00002 0.00006 0.00075 24 7D+1 0.00005 0.00009 -0.00003 0.00003 0.00034 25 7D-1 -0.00003 -0.00035 -0.00001 0.00010 -0.00014 26 7D+2 -0.00002 0.00096 0.00010 -0.00003 -0.00063 27 7D-2 0.00014 0.00061 -0.00003 0.00001 0.00084 28 2 C 1S -0.00000 -0.00001 0.00000 -0.00006 0.56300 29 2S 0.00001 0.00002 -0.00001 0.00000 0.46316 30 2PX -0.00001 0.00002 -0.00002 0.00008 -0.00007 31 2PY 0.00000 -0.00026 -0.00001 0.00002 0.00009 32 2PZ -0.00001 -0.00007 0.00000 0.00002 0.00002 33 3S -0.00006 0.00042 0.00010 -0.00041 0.02136 34 3PX 0.00009 -0.00015 0.00013 -0.00055 0.00031 35 3PY 0.00005 -0.00054 0.00007 -0.00024 -0.00518 36 3PZ 0.00004 -0.00014 -0.00001 -0.00012 -0.00142 37 4S 0.00205 0.01310 -0.00078 -0.00031 0.00003 38 4PX -0.00052 0.00016 -0.00003 0.00093 -0.00147 39 4PY 0.00159 -0.01076 -0.00105 -0.00019 -0.00728 40 4PZ 0.00035 -0.00317 -0.00003 -0.00024 -0.00198 41 5S 0.00917 0.00363 0.00018 0.00349 -0.02979 42 5PX 0.00054 -0.00378 0.00012 0.00467 0.00300 43 5PY 0.00167 0.00292 0.00003 -0.00184 -0.00813 44 5PZ 0.00049 0.00091 0.00002 -0.00067 -0.00271 45 6D 0 0.00000 0.00021 -0.00001 0.00004 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-0.059480 0.103408 -0.046451 9 H 0.000000 0.000001 0.000082 0.001084 0.005680 0.011270 10 H -0.000004 -0.000033 -0.000772 0.000179 -0.007075 -0.001563 11 H 0.000000 0.000042 -0.000332 0.000694 -0.004173 -0.001406 12 H -0.000012 -0.000192 -0.004698 0.008774 -0.022321 -0.037507 13 H -0.000006 0.000393 -0.000796 -0.000624 -0.005955 -0.037786 14 O 0.001961 0.013806 -0.046305 0.142501 0.274866 -0.066305 15 H -0.002436 0.012821 -0.091727 0.491737 -0.063450 0.002212 16 H 0.004759 -0.001341 -0.073531 0.445139 -0.032646 0.004355 17 H -0.029573 -0.011936 0.397844 -0.076112 0.056932 -0.000158 18 H 0.033960 -0.095664 0.471084 -0.081303 0.006661 0.000692 19 O -0.049939 0.354416 0.030781 -0.141701 0.047316 -0.000763 20 H 0.446528 -0.075607 0.009498 -0.001761 0.000742 -0.000000 21 H 0.375908 -0.022939 0.008151 -0.001999 0.002361 0.000005 22 H 0.371143 -0.008099 -0.010973 0.011270 -0.002105 0.000001 7 8 9 10 11 12 1 C -0.001010 0.000253 0.000000 -0.000004 0.000000 -0.000012 2 C -0.003783 0.001896 0.000001 -0.000033 0.000042 -0.000192 3 C -0.040762 0.006140 0.000082 -0.000772 -0.000332 -0.004698 4 C -0.063388 -0.059480 0.001084 0.000179 0.000694 0.008774 5 C -0.147296 0.103408 0.005680 -0.007075 -0.004173 -0.022321 6 O 0.118770 -0.046451 0.011270 -0.001563 -0.001406 -0.037507 7 C 5.219390 0.043053 -0.054901 -0.028802 -0.031080 0.446503 8 C 0.043053 5.256535 0.414372 0.415969 0.414088 -0.038013 9 H -0.054901 0.414372 0.554835 -0.027179 -0.027019 -0.003203 10 H -0.028802 0.415969 -0.027179 0.556884 -0.031436 0.006835 11 H -0.031080 0.414088 -0.027019 -0.031436 0.556164 -0.007353 12 H 0.446503 -0.038013 -0.003203 0.006835 -0.007353 0.565277 13 H 0.431994 -0.035793 -0.003262 -0.007371 0.006935 -0.042953 14 O -0.064046 0.011271 0.000437 -0.000173 -0.000176 0.000287 15 H 0.003598 -0.001869 0.000001 -0.000038 0.000010 -0.000064 16 H -0.000672 0.000586 0.000000 0.000009 -0.000027 0.000139 17 H 0.001787 -0.000109 -0.000000 0.000000 0.000000 -0.000003 18 H 0.000686 -0.000085 0.000000 0.000001 0.000000 0.000014 19 O -0.000043 -0.000023 -0.000000 0.000000 0.000000 0.000002 20 H 0.000005 0.000000 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000034 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000027 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000006 0.001961 -0.002436 0.004759 -0.029573 0.033960 2 C 0.000393 0.013806 0.012821 -0.001341 -0.011936 -0.095664 3 C -0.000796 -0.046305 -0.091727 -0.073531 0.397844 0.471084 4 C -0.000624 0.142501 0.491737 0.445139 -0.076112 -0.081303 5 C -0.005955 0.274866 -0.063450 -0.032646 0.056932 0.006661 6 O -0.037786 -0.066305 0.002212 0.004355 -0.000158 0.000692 7 C 0.431994 -0.064046 0.003598 -0.000672 0.001787 0.000686 8 C -0.035793 0.011271 -0.001869 0.000586 -0.000109 -0.000085 9 H -0.003262 0.000437 0.000001 0.000000 -0.000000 0.000000 10 H -0.007371 -0.000173 -0.000038 0.000009 0.000000 0.000001 11 H 0.006935 -0.000176 0.000010 -0.000027 0.000000 0.000000 12 H -0.042953 0.000287 -0.000064 0.000139 -0.000003 0.000014 13 H 0.567051 -0.000026 0.000133 -0.000028 0.000017 -0.000008 14 O -0.000026 8.195361 0.000064 -0.003675 0.000352 -0.000706 15 H 0.000133 0.000064 0.539171 -0.030814 0.007214 -0.006993 16 H -0.000028 -0.003675 -0.030814 0.522034 -0.004107 0.007335 17 H 0.000017 0.000352 0.007214 -0.004107 0.540229 -0.035141 18 H -0.000008 -0.000706 -0.006993 0.007335 -0.035141 0.571707 19 O -0.000001 0.000364 0.001347 0.004587 -0.002859 0.001206 20 H -0.000000 -0.000005 -0.000000 0.000002 -0.000191 0.000139 21 H -0.000000 0.000030 0.000064 -0.000014 0.000390 0.000210 22 H 0.000000 -0.000052 -0.000012 -0.000018 0.001738 -0.000465 19 20 21 22 1 C -0.049939 0.446528 0.375908 0.371143 2 C 0.354416 -0.075607 -0.022939 -0.008099 3 C 0.030781 0.009498 0.008151 -0.010973 4 C -0.141701 -0.001761 -0.001999 0.011270 5 C 0.047316 0.000742 0.002361 -0.002105 6 O -0.000763 -0.000000 0.000005 0.000001 7 C -0.000043 0.000005 0.000034 -0.000027 8 C -0.000023 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000002 0.000000 -0.000000 -0.000000 13 H -0.000001 -0.000000 -0.000000 0.000000 14 O 0.000364 -0.000005 0.000030 -0.000052 15 H 0.001347 -0.000000 0.000064 -0.000012 16 H 0.004587 0.000002 -0.000014 -0.000018 17 H -0.002859 -0.000191 0.000390 0.001738 18 H 0.001206 0.000139 0.000210 -0.000465 19 O 8.184981 0.005738 0.000428 0.002659 20 H 0.005738 0.515217 -0.022095 -0.024341 21 H 0.000428 -0.022095 0.547608 -0.029973 22 H 0.002659 -0.024341 -0.029973 0.556630 Mulliken charges: 1 1 C -0.549211 2 C 0.473490 3 C -0.179332 4 C -0.227447 5 C 0.482241 6 O -0.417567 7 C 0.169989 8 C -0.485748 9 H 0.127803 10 H 0.124571 11 H 0.125068 12 H 0.128486 13 H 0.128085 14 O -0.459829 15 H 0.139032 16 H 0.157928 17 H 0.153684 18 H 0.126670 19 O -0.438497 20 H 0.146131 21 H 0.141831 22 H 0.132624 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128625 2 C 0.473490 3 C 0.101022 4 C 0.069512 5 C 0.482241 6 O -0.417567 7 C 0.426560 8 C -0.108306 14 O -0.459829 19 O -0.438497 Electronic spatial extent (au): = 2590.3040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8539 Y= 1.0177 Z= 1.0692 Tot= 1.7053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7143 YY= -70.3576 ZZ= -58.8943 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2744 YY= -10.3689 ZZ= 1.0944 XY= -9.2960 XZ= -2.3600 YZ= 0.0720 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.0099 YYY= -2.2649 ZZZ= -0.4337 XYY= 8.1797 XXY= 28.5003 XXZ= 6.5431 XZZ= 0.1020 YZZ= 0.1223 YYZ= 2.6941 XYZ= 4.8965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2768.1313 YYYY= -364.6457 ZZZZ= -103.6529 XXXY= -45.8209 XXXZ= -21.6502 YYYX= -19.8760 YYYZ= -0.0485 ZZZX= -2.1125 ZZZY= 0.3773 XXYY= -600.3220 XXZZ= -509.3266 YYZZ= -71.5178 XXYZ= -8.4753 YYXZ= -0.9775 ZZXY= 1.2628 N-N= 5.211178609775D+02 E-N=-2.210762947617D+03 KE= 4.978445532870D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.172046 29.126827 2 O -19.120502 29.127476 3 O -19.116059 29.127074 4 O -10.304919 15.957680 5 O -10.269176 15.957708 6 O -10.233164 15.959126 7 O -10.189406 15.953775 8 O -10.188276 15.954381 9 O -10.180225 15.953330 10 O -10.173566 15.954584 11 O -1.112692 2.512106 12 O -1.055178 2.682359 13 O -1.026598 2.840691 14 O -0.814497 1.504357 15 O -0.784222 1.529323 16 O -0.754838 1.443974 17 O -0.691365 1.523358 18 O -0.636723 1.565990 19 O -0.575161 1.779425 20 O -0.538747 1.655880 21 O -0.512958 1.566002 22 O -0.508683 1.225387 23 O -0.486111 1.114612 24 O -0.480923 2.105995 25 O -0.463381 1.522448 26 O -0.449144 1.783215 27 O -0.448386 1.146786 28 O -0.418370 1.325444 29 O -0.413016 1.537082 30 O -0.407293 1.210653 31 O -0.391560 1.566960 32 O -0.380636 1.436147 33 O -0.380158 1.283115 34 O -0.363771 1.652389 35 O -0.361022 1.972356 36 O -0.356281 1.509320 37 O -0.313385 2.163965 38 O -0.286738 2.390357 39 O -0.261812 2.300620 40 V -0.028806 1.784968 41 V -0.004233 0.583861 42 V -0.000262 1.782382 43 V 0.005761 0.359053 44 V 0.022658 0.356589 45 V 0.028776 0.310568 46 V 0.031010 0.299283 47 V 0.039511 0.311573 48 V 0.044020 0.318755 49 V 0.047008 0.277651 50 V 0.061887 0.317641 51 V 0.064382 0.349267 52 V 0.069252 0.296810 53 V 0.074749 0.316808 54 V 0.074871 0.335646 55 V 0.080515 0.411071 56 V 0.089040 0.349207 57 V 0.094011 0.392907 58 V 0.102279 0.679167 59 V 0.115957 0.424725 60 V 0.116562 0.415944 61 V 0.118212 0.525940 62 V 0.126811 0.444899 63 V 0.141029 0.776927 64 V 0.146410 0.543215 65 V 0.150948 0.609604 66 V 0.161242 0.545268 67 V 0.166890 0.776640 68 V 0.169125 0.584737 69 V 0.179995 0.762279 70 V 0.185503 1.011543 71 V 0.189599 0.835374 72 V 0.192357 0.770138 73 V 0.199312 0.938776 74 V 0.203134 0.732167 75 V 0.203885 0.838668 76 V 0.217542 0.877340 77 V 0.223747 1.025923 78 V 0.231178 1.012206 79 V 0.235336 1.210044 80 V 0.238522 0.932380 81 V 0.244138 0.983219 82 V 0.249591 0.979492 83 V 0.255851 1.107061 84 V 0.267306 0.872240 85 V 0.272718 0.935775 86 V 0.275401 0.851517 87 V 0.283969 0.863318 88 V 0.289345 0.692832 89 V 0.294659 0.823281 90 V 0.298767 0.739267 91 V 0.307568 1.146125 92 V 0.314246 1.139725 93 V 0.322048 1.229826 94 V 0.335734 1.003164 95 V 0.341847 1.116637 96 V 0.358534 1.112683 97 V 0.374117 1.101324 98 V 0.383970 1.108085 99 V 0.392709 0.977984 100 V 0.395946 0.913169 101 V 0.406197 1.115995 102 V 0.411474 1.117259 103 V 0.424097 1.089523 104 V 0.435396 1.186058 105 V 0.442707 1.534593 106 V 0.465173 1.507532 107 V 0.475960 1.328585 108 V 0.483517 1.301031 109 V 0.487303 1.150228 110 V 0.506874 1.421257 111 V 0.519384 1.475561 112 V 0.522750 1.992539 113 V 0.536026 1.288427 114 V 0.548145 1.559297 115 V 0.559064 1.668931 116 V 0.575113 1.627613 117 V 0.583844 1.578862 118 V 0.589925 1.886701 119 V 0.592818 1.550077 120 V 0.601759 1.832618 121 V 0.606860 1.631049 122 V 0.609736 1.587246 123 V 0.623102 1.732713 124 V 0.629449 1.611297 125 V 0.637704 1.682722 126 V 0.650127 1.853737 127 V 0.656743 1.819294 128 V 0.661992 1.518334 129 V 0.679678 1.625812 130 V 0.688361 1.783001 131 V 0.695274 1.746420 132 V 0.704120 1.567578 133 V 0.721131 1.892024 134 V 0.723394 1.883477 135 V 0.734334 1.945941 136 V 0.752599 1.956920 137 V 0.767279 2.032016 138 V 0.775142 1.630177 139 V 0.789611 1.533649 140 V 0.806408 1.593591 141 V 0.836671 2.138401 142 V 0.838485 1.860004 143 V 0.862212 1.676621 144 V 0.895127 1.525001 145 V 0.905539 1.596019 146 V 0.910531 1.814005 147 V 0.918642 1.589618 148 V 0.924847 1.689134 149 V 0.948239 1.710589 150 V 0.960602 1.759612 151 V 0.980849 1.730613 152 V 0.992883 1.734684 153 V 1.019123 1.918891 154 V 1.039523 1.879836 155 V 1.057292 1.870194 156 V 1.075419 2.017637 157 V 1.081642 1.971214 158 V 1.096767 2.031069 159 V 1.104688 2.040243 160 V 1.111818 2.121787 161 V 1.117242 2.214956 162 V 1.132247 2.091866 163 V 1.138279 2.268043 164 V 1.167807 1.979723 165 V 1.176953 2.350302 166 V 1.191755 2.262626 167 V 1.193238 2.220429 168 V 1.212269 2.189853 169 V 1.222420 2.191010 170 V 1.241485 2.248623 171 V 1.248157 2.377981 172 V 1.255117 2.360641 173 V 1.270152 2.276134 174 V 1.282482 2.466522 175 V 1.296059 2.381393 176 V 1.298538 2.357407 177 V 1.317636 2.404160 178 V 1.337708 2.395940 179 V 1.372475 2.360976 180 V 1.387744 2.471619 181 V 1.423721 2.551744 182 V 1.444487 2.471942 183 V 1.448620 2.111468 184 V 1.450280 2.695852 185 V 1.498380 2.912737 186 V 1.535577 3.020136 187 V 1.554930 2.531269 188 V 1.574230 2.800821 189 V 1.580325 2.630860 190 V 1.602509 3.127541 191 V 1.632673 2.506362 192 V 1.669766 2.669291 193 V 1.687560 2.961374 194 V 1.701629 3.173660 195 V 1.709200 2.749664 196 V 1.716458 2.512125 197 V 1.748207 3.443017 198 V 1.765000 2.666071 199 V 1.767329 2.876388 200 V 1.786338 2.703848 201 V 1.814548 2.711144 202 V 1.820311 2.800753 203 V 1.878389 3.247265 204 V 1.897238 3.300235 205 V 1.927270 2.818111 206 V 1.938828 3.307643 207 V 1.952977 3.072719 208 V 2.000539 3.114667 209 V 2.032024 3.105365 210 V 2.053181 3.076059 211 V 2.087450 3.183127 212 V 2.101709 3.302616 213 V 2.126483 3.329034 214 V 2.133093 3.744319 215 V 2.186092 3.884017 216 V 2.188486 3.583032 217 V 2.209993 3.952819 218 V 2.210213 3.767871 219 V 2.231602 3.545117 220 V 2.258621 3.621872 221 V 2.266957 3.861761 222 V 2.290287 3.814613 223 V 2.294467 3.809160 224 V 2.308049 4.221723 225 V 2.321087 3.777995 226 V 2.347640 3.812257 227 V 2.354500 3.720609 228 V 2.374971 4.117974 229 V 2.387847 3.391929 230 V 2.406750 3.761149 231 V 2.436986 3.840641 232 V 2.446030 3.711766 233 V 2.464131 3.655255 234 V 2.483040 3.283670 235 V 2.499790 3.545763 236 V 2.528558 3.929925 237 V 2.536350 3.813959 238 V 2.580664 4.185490 239 V 2.590406 4.062415 240 V 2.641478 4.095764 241 V 2.656842 4.083311 242 V 2.668080 4.034648 243 V 2.674407 4.170747 244 V 2.683309 4.112578 245 V 2.707406 4.308571 246 V 2.749589 4.203575 247 V 2.793438 4.708942 248 V 2.803324 4.571220 249 V 2.819546 4.604089 250 V 2.868383 5.152671 251 V 2.884428 4.747075 252 V 2.890949 5.446092 253 V 2.911511 4.691598 254 V 2.935970 5.802559 255 V 2.975927 5.859254 256 V 3.068164 6.137226 257 V 3.152144 5.862427 258 V 3.179674 5.937912 259 V 3.187452 5.696969 260 V 3.193463 5.701669 261 V 3.234426 5.965604 262 V 3.248641 5.880527 263 V 3.263669 6.104456 264 V 3.278433 5.782132 265 V 3.302818 5.595140 266 V 3.314228 5.517197 267 V 3.342336 5.629673 268 V 3.350483 6.094351 269 V 3.360353 5.495671 270 V 3.368075 5.433158 271 V 3.383186 5.469161 272 V 3.417047 5.146951 273 V 3.426155 5.672066 274 V 3.448841 5.803578 275 V 3.460975 5.479681 276 V 3.465715 5.358943 277 V 3.484110 5.597542 278 V 3.518931 5.475073 279 V 3.537921 5.418991 280 V 3.544545 5.960045 281 V 3.555422 5.573138 282 V 3.562678 5.893061 283 V 3.577211 5.673829 284 V 3.596115 5.584665 285 V 3.613066 5.824066 286 V 3.634403 5.753682 287 V 3.656875 5.962327 288 V 3.672997 6.090779 289 V 3.711400 5.806959 290 V 3.744095 6.208247 291 V 3.777291 5.860231 292 V 3.803769 6.055560 293 V 3.874108 6.147541 294 V 3.952557 6.477450 295 V 3.973845 6.241874 296 V 4.083082 6.315321 297 V 4.183574 6.166761 298 V 4.199436 6.211863 299 V 4.215460 6.443375 300 V 4.224758 6.357734 301 V 4.226868 6.337055 302 V 4.232960 6.687828 303 V 4.245648 6.667010 304 V 4.267569 6.518928 305 V 4.362355 7.179461 306 V 4.490497 7.342480 307 V 4.499852 7.210889 308 V 4.609438 7.808452 309 V 5.012869 11.784703 310 V 5.072701 11.811361 311 V 5.085548 11.819055 312 V 5.288896 11.892572 313 V 5.333775 11.853813 314 V 5.414726 11.762634 315 V 5.782198 12.239844 316 V 5.989570 12.331872 317 V 6.095924 12.271341 318 V 6.781998 10.196308 319 V 6.821011 10.218308 320 V 6.864113 10.265580 321 V 6.896106 10.327012 322 V 6.944035 10.385559 323 V 7.010770 10.435744 324 V 7.032561 10.484450 325 V 7.062159 10.472995 326 V 7.131719 10.542069 327 V 7.220134 10.666610 328 V 7.221984 10.668715 329 V 7.247710 10.654487 330 V 7.260356 10.696526 331 V 7.446727 10.895949 332 V 7.504624 11.008016 333 V 23.897986 60.305799 334 V 23.918698 60.319695 335 V 23.965543 60.360839 336 V 23.980495 60.411593 337 V 24.016668 60.424479 338 V 24.110102 60.441208 339 V 24.171357 60.507897 340 V 49.995146 123.690227 341 V 50.003015 123.691486 342 V 50.016498 123.678637 Total kinetic energy from orbitals= 4.978445532870D+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: C7H12O3 ethyl levulinate C1 Storage needed: 352708 in NPA, 469393 in NBO (********** available) GSVD: LWork= 47034 too small for GESVD, short by 91161 words or 91161 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.03975 2 C 1 S Val( 2S) 1.11558 -0.27653 3 C 1 S Ryd( 3S) 0.00032 0.66689 4 C 1 S Ryd( 4S) 0.00029 1.04771 5 C 1 S Ryd( 5S) 0.00000 23.29600 6 C 1 px Val( 2p) 1.14324 -0.11838 7 C 1 px Ryd( 4p) 0.00166 0.62355 8 C 1 px Ryd( 3p) 0.00034 0.24278 9 C 1 px Ryd( 5p) 0.00008 2.98777 10 C 1 py Val( 2p) 1.19122 -0.11347 11 C 1 py Ryd( 4p) 0.00210 0.62159 12 C 1 py Ryd( 3p) 0.00008 0.28758 13 C 1 py Ryd( 5p) 0.00003 3.03247 14 C 1 pz Val( 2p) 1.20592 -0.11875 15 C 1 pz Ryd( 4p) 0.00035 0.56728 16 C 1 pz Ryd( 3p) 0.00005 0.22108 17 C 1 pz Ryd( 5p) 0.00002 3.03799 18 C 1 dxy Ryd( 3d) 0.00140 1.72735 19 C 1 dxy Ryd( 4d) 0.00011 3.12775 20 C 1 dxz Ryd( 3d) 0.00047 1.36729 21 C 1 dxz Ryd( 4d) 0.00013 2.84384 22 C 1 dyz Ryd( 3d) 0.00094 1.55206 23 C 1 dyz Ryd( 4d) 0.00005 3.02571 24 C 1 dx2y2 Ryd( 3d) 0.00131 1.59704 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.08390 26 C 1 dz2 Ryd( 3d) 0.00159 1.68545 27 C 1 dz2 Ryd( 4d) 0.00002 3.16032 28 C 2 S Cor( 1S) 1.99940 -10.14539 29 C 2 S Val( 2S) 0.86063 -0.17762 30 C 2 S Ryd( 3S) 0.00504 0.73649 31 C 2 S Ryd( 4S) 0.00016 2.83909 32 C 2 S Ryd( 5S) 0.00002 20.64733 33 C 2 px Val( 2p) 1.00158 -0.06544 34 C 2 px Ryd( 4p) 0.00396 1.29630 35 C 2 px Ryd( 3p) 0.00065 0.59288 36 C 2 px Ryd( 5p) 0.00014 2.32516 37 C 2 py Val( 2p) 0.80122 -0.01583 38 C 2 py Ryd( 4p) 0.01591 0.97561 39 C 2 py Ryd( 3p) 0.00058 0.57022 40 C 2 py Ryd( 5p) 0.00008 2.58627 41 C 2 pz Val( 2p) 0.71231 -0.11329 42 C 2 pz Ryd( 4p) 0.00202 0.73733 43 C 2 pz Ryd( 3p) 0.00042 0.46292 44 C 2 pz Ryd( 5p) 0.00015 2.43877 45 C 2 dxy Ryd( 3d) 0.00191 3.14511 46 C 2 dxy Ryd( 4d) 0.00002 3.17083 47 C 2 dxz Ryd( 4d) 0.00041 2.71362 48 C 2 dxz Ryd( 3d) 0.00002 2.40420 49 C 2 dyz Ryd( 4d) 0.00104 2.97889 50 C 2 dyz Ryd( 3d) 0.00007 2.53206 51 C 2 dx2y2 Ryd( 4d) 0.00115 3.22869 52 C 2 dx2y2 Ryd( 3d) 0.00003 2.89000 53 C 2 dz2 Ryd( 4d) 0.00037 2.88897 54 C 2 dz2 Ryd( 3d) 0.00011 2.51323 55 C 3 S Cor( 1S) 1.99917 -10.04797 56 C 3 S Val( 2S) 1.04646 -0.25080 57 C 3 S Ryd( 3S) 0.00138 1.10364 58 C 3 S Ryd( 4S) 0.00029 1.26196 59 C 3 S Ryd( 5S) 0.00000 22.81153 60 C 3 px Val( 2p) 1.05467 -0.10719 61 C 3 px Ryd( 4p) 0.00303 0.75468 62 C 3 px Ryd( 3p) 0.00032 0.63990 63 C 3 px Ryd( 5p) 0.00018 3.20180 64 C 3 py Val( 2p) 1.14926 -0.11232 65 C 3 py Ryd( 4p) 0.00242 0.60448 66 C 3 py Ryd( 3p) 0.00025 0.35574 67 C 3 py Ryd( 5p) 0.00011 3.18278 68 C 3 pz Val( 2p) 1.21201 -0.11334 69 C 3 pz Ryd( 4p) 0.00179 0.66598 70 C 3 pz Ryd( 3p) 0.00021 0.27209 71 C 3 pz Ryd( 5p) 0.00004 3.19395 72 C 3 dxy Ryd( 3d) 0.00138 1.76125 73 C 3 dxy Ryd( 4d) 0.00009 3.43445 74 C 3 dxz Ryd( 3d) 0.00028 1.38421 75 C 3 dxz Ryd( 4d) 0.00021 2.88755 76 C 3 dyz Ryd( 3d) 0.00159 1.57649 77 C 3 dyz Ryd( 4d) 0.00010 3.33114 78 C 3 dx2y2 Ryd( 3d) 0.00076 1.55434 79 C 3 dx2y2 Ryd( 4d) 0.00031 3.28537 80 C 3 dz2 Ryd( 3d) 0.00143 1.60453 81 C 3 dz2 Ryd( 4d) 0.00006 3.23603 82 C 4 S Cor( 1S) 1.99918 -10.04977 83 C 4 S Val( 2S) 1.04741 -0.25013 84 C 4 S Ryd( 3S) 0.00157 1.14287 85 C 4 S Ryd( 4S) 0.00018 1.29559 86 C 4 S Ryd( 5S) 0.00000 22.88562 87 C 4 px Val( 2p) 1.04124 -0.10594 88 C 4 px Ryd( 4p) 0.00423 0.84329 89 C 4 px Ryd( 3p) 0.00030 0.74051 90 C 4 px Ryd( 5p) 0.00019 3.09003 91 C 4 py Val( 2p) 1.14519 -0.11193 92 C 4 py Ryd( 4p) 0.00308 0.63352 93 C 4 py Ryd( 3p) 0.00021 0.40288 94 C 4 py Ryd( 5p) 0.00010 3.14736 95 C 4 pz Val( 2p) 1.22734 -0.11397 96 C 4 pz Ryd( 4p) 0.00207 0.67233 97 C 4 pz Ryd( 3p) 0.00018 0.29551 98 C 4 pz Ryd( 5p) 0.00005 3.18252 99 C 4 dxy Ryd( 3d) 0.00161 1.82235 100 C 4 dxy Ryd( 4d) 0.00011 3.52557 101 C 4 dxz Ryd( 3d) 0.00031 1.32028 102 C 4 dxz Ryd( 4d) 0.00022 2.93493 103 C 4 dyz Ryd( 3d) 0.00143 1.51862 104 C 4 dyz Ryd( 4d) 0.00015 3.40256 105 C 4 dx2y2 Ryd( 3d) 0.00077 1.49599 106 C 4 dx2y2 Ryd( 4d) 0.00033 3.31573 107 C 4 dz2 Ryd( 3d) 0.00152 1.58190 108 C 4 dz2 Ryd( 4d) 0.00006 3.30390 109 C 5 S Cor( 1S) 1.99940 -10.18783 110 C 5 S Val( 2S) 0.77092 -0.14422 111 C 5 S Ryd( 3S) 0.00391 0.83127 112 C 5 S Ryd( 4S) 0.00017 2.09009 113 C 5 S Ryd( 5S) 0.00005 21.21475 114 C 5 px Val( 2p) 0.84262 -0.04950 115 C 5 px Ryd( 4p) 0.00548 1.43519 116 C 5 px Ryd( 3p) 0.00051 0.60315 117 C 5 px Ryd( 5p) 0.00013 2.28279 118 C 5 py Val( 2p) 0.76920 -0.00867 119 C 5 py Ryd( 4p) 0.01923 1.15401 120 C 5 py Ryd( 3p) 0.00024 0.40758 121 C 5 py Ryd( 5p) 0.00013 2.54501 122 C 5 pz Val( 2p) 0.74572 -0.12791 123 C 5 pz Ryd( 4p) 0.00161 0.82197 124 C 5 pz Ryd( 3p) 0.00046 0.40008 125 C 5 pz Ryd( 5p) 0.00022 2.46776 126 C 5 dxy Ryd( 4d) 0.00239 3.42014 127 C 5 dxy Ryd( 3d) 0.00006 3.24608 128 C 5 dxz Ryd( 4d) 0.00091 2.63763 129 C 5 dxz Ryd( 3d) 0.00008 2.50711 130 C 5 dyz Ryd( 4d) 0.00163 2.87863 131 C 5 dyz Ryd( 3d) 0.00007 2.65961 132 C 5 dx2y2 Ryd( 4d) 0.00132 3.34633 133 C 5 dx2y2 Ryd( 3d) 0.00008 3.25597 134 C 5 dz2 Ryd( 4d) 0.00045 2.84360 135 C 5 dz2 Ryd( 3d) 0.00018 2.79666 136 O 6 S Cor( 1S) 1.99971 -18.96700 137 O 6 S Val( 2S) 1.62700 -0.89772 138 O 6 S Ryd( 4S) 0.00293 1.42254 139 O 6 S Ryd( 3S) 0.00016 1.06891 140 O 6 S Ryd( 5S) 0.00000 49.43304 141 O 6 px Val( 2p) 1.38556 -0.32644 142 O 6 px Ryd( 3p) 0.00205 1.19736 143 O 6 px Ryd( 4p) 0.00084 1.26862 144 O 6 px Ryd( 5p) 0.00008 4.96042 145 O 6 py Val( 2p) 1.74607 -0.35013 146 O 6 py Ryd( 3p) 0.00330 0.63552 147 O 6 py Ryd( 4p) 0.00069 0.93560 148 O 6 py Ryd( 5p) 0.00010 5.06265 149 O 6 pz Val( 2p) 1.78977 -0.33194 150 O 6 pz Ryd( 3p) 0.00236 0.54401 151 O 6 pz Ryd( 4p) 0.00063 0.84205 152 O 6 pz Ryd( 5p) 0.00001 4.93736 153 O 6 dxy Ryd( 3d) 0.00425 2.22745 154 O 6 dxy Ryd( 4d) 0.00005 7.14560 155 O 6 dxz Ryd( 3d) 0.00053 1.67893 156 O 6 dxz Ryd( 4d) 0.00007 6.86994 157 O 6 dyz Ryd( 3d) 0.00280 1.64012 158 O 6 dyz Ryd( 4d) 0.00001 6.83559 159 O 6 dx2y2 Ryd( 3d) 0.00239 1.88135 160 O 6 dx2y2 Ryd( 4d) 0.00008 7.01796 161 O 6 dz2 Ryd( 3d) 0.00214 1.79297 162 O 6 dz2 Ryd( 4d) 0.00000 6.89679 163 C 7 S Cor( 1S) 1.99922 -10.10813 164 C 7 S Val( 2S) 1.02536 -0.26276 165 C 7 S Ryd( 3S) 0.00439 0.93420 166 C 7 S Ryd( 4S) 0.00018 1.39991 167 C 7 S Ryd( 5S) 0.00000 22.78248 168 C 7 px Val( 2p) 0.75691 -0.08309 169 C 7 px Ryd( 4p) 0.00239 0.82114 170 C 7 px Ryd( 3p) 0.00046 0.41918 171 C 7 px Ryd( 5p) 0.00016 2.92275 172 C 7 py Val( 2p) 1.04628 -0.10430 173 C 7 py Ryd( 4p) 0.00250 0.69416 174 C 7 py Ryd( 3p) 0.00027 0.45212 175 C 7 py Ryd( 5p) 0.00016 2.88598 176 C 7 pz Val( 2p) 1.18809 -0.10891 177 C 7 pz Ryd( 4p) 0.00168 0.68949 178 C 7 pz Ryd( 3p) 0.00036 0.40463 179 C 7 pz Ryd( 5p) 0.00013 2.88763 180 C 7 dxy Ryd( 3d) 0.00129 2.18602 181 C 7 dxy Ryd( 4d) 0.00018 3.13578 182 C 7 dxz Ryd( 3d) 0.00057 1.76735 183 C 7 dxz Ryd( 4d) 0.00009 2.49028 184 C 7 dyz Ryd( 3d) 0.00146 1.97742 185 C 7 dyz Ryd( 4d) 0.00010 2.90548 186 C 7 dx2y2 Ryd( 3d) 0.00112 1.96157 187 C 7 dx2y2 Ryd( 4d) 0.00016 2.92594 188 C 7 dz2 Ryd( 3d) 0.00173 2.02191 189 C 7 dz2 Ryd( 4d) 0.00011 2.96283 190 C 8 S Cor( 1S) 1.99936 -10.03312 191 C 8 S Val( 2S) 1.09518 -0.26878 192 C 8 S Ryd( 3S) 0.00104 0.77712 193 C 8 S Ryd( 4S) 0.00021 0.88093 194 C 8 S Ryd( 5S) 0.00000 23.14609 195 C 8 px Val( 2p) 1.13255 -0.10460 196 C 8 px Ryd( 4p) 0.00181 0.64502 197 C 8 px Ryd( 3p) 0.00014 0.36830 198 C 8 px Ryd( 5p) 0.00007 3.05222 199 C 8 py Val( 2p) 1.14165 -0.10248 200 C 8 py Ryd( 4p) 0.00109 0.58010 201 C 8 py Ryd( 3p) 0.00019 0.28115 202 C 8 py Ryd( 5p) 0.00007 3.03224 203 C 8 pz Val( 2p) 1.20986 -0.10372 204 C 8 pz Ryd( 4p) 0.00076 0.56831 205 C 8 pz Ryd( 3p) 0.00009 0.28326 206 C 8 pz Ryd( 5p) 0.00002 3.06728 207 C 8 dxy Ryd( 3d) 0.00147 1.99219 208 C 8 dxy Ryd( 4d) 0.00004 2.98743 209 C 8 dxz Ryd( 3d) 0.00018 1.62438 210 C 8 dxz Ryd( 4d) 0.00005 2.63869 211 C 8 dyz Ryd( 3d) 0.00139 1.87491 212 C 8 dyz Ryd( 4d) 0.00003 2.91196 213 C 8 dx2y2 Ryd( 3d) 0.00036 1.73684 214 C 8 dx2y2 Ryd( 4d) 0.00008 2.75730 215 C 8 dz2 Ryd( 3d) 0.00139 1.86987 216 C 8 dz2 Ryd( 4d) 0.00003 2.91115 217 H 9 S Val( 1S) 0.79205 0.01959 218 H 9 S Ryd( 2S) 0.00050 0.71582 219 H 9 S Ryd( 3S) 0.00010 2.03113 220 H 9 px Ryd( 2p) 0.00026 2.71685 221 H 9 py Ryd( 2p) 0.00014 2.15557 222 H 9 pz Ryd( 2p) 0.00010 1.94188 223 H 10 S Val( 1S) 0.79406 0.02674 224 H 10 S Ryd( 2S) 0.00095 0.90392 225 H 10 S Ryd( 3S) 0.00016 1.86885 226 H 10 px Ryd( 2p) 0.00012 2.03056 227 H 10 py Ryd( 2p) 0.00014 2.14158 228 H 10 pz Ryd( 2p) 0.00023 2.65381 229 H 11 S Val( 1S) 0.79344 0.02730 230 H 11 S Ryd( 2S) 0.00095 0.92063 231 H 11 S Ryd( 3S) 0.00016 1.85113 232 H 11 px Ryd( 2p) 0.00012 2.02991 233 H 11 py Ryd( 2p) 0.00020 2.44874 234 H 11 pz Ryd( 2p) 0.00017 2.34849 235 H 12 S Val( 1S) 0.81331 0.01414 236 H 12 S Ryd( 2S) 0.00126 0.68528 237 H 12 S Ryd( 3S) 0.00023 2.19700 238 H 12 px Ryd( 2p) 0.00012 2.24400 239 H 12 py Ryd( 2p) 0.00019 2.28302 240 H 12 pz Ryd( 2p) 0.00026 2.70164 241 H 13 S Val( 1S) 0.81338 0.01418 242 H 13 S Ryd( 2S) 0.00125 0.69109 243 H 13 S Ryd( 3S) 0.00023 2.19354 244 H 13 px Ryd( 2p) 0.00012 2.24339 245 H 13 py Ryd( 2p) 0.00028 2.58944 246 H 13 pz Ryd( 2p) 0.00018 2.39787 247 O 14 S Cor( 1S) 1.99974 -18.84529 248 O 14 S Val( 2S) 1.70070 -0.89995 249 O 14 S Ryd( 4S) 0.00055 1.86289 250 O 14 S Ryd( 3S) 0.00018 1.29586 251 O 14 S Ryd( 5S) 0.00000 49.56897 252 O 14 px Val( 2p) 1.84792 -0.26950 253 O 14 px Ryd( 3p) 0.00245 0.71712 254 O 14 px Ryd( 4p) 0.00019 1.19257 255 O 14 px Ryd( 5p) 0.00000 5.16725 256 O 14 py Val( 2p) 1.57734 -0.30882 257 O 14 py Ryd( 3p) 0.00067 0.55051 258 O 14 py Ryd( 4p) 0.00010 1.39016 259 O 14 py Ryd( 5p) 0.00009 5.50903 260 O 14 pz Val( 2p) 1.46790 -0.26155 261 O 14 pz Ryd( 3p) 0.00125 0.52419 262 O 14 pz Ryd( 4p) 0.00010 1.01148 263 O 14 pz Ryd( 5p) 0.00001 4.99037 264 O 14 dxy Ryd( 3d) 0.00601 1.81834 265 O 14 dxy Ryd( 4d) 0.00008 6.99575 266 O 14 dxz Ryd( 3d) 0.00034 1.50648 267 O 14 dxz Ryd( 4d) 0.00001 6.75765 268 O 14 dyz Ryd( 3d) 0.00627 1.68202 269 O 14 dyz Ryd( 4d) 0.00003 6.90208 270 O 14 dx2y2 Ryd( 3d) 0.00687 1.99619 271 O 14 dx2y2 Ryd( 4d) 0.00002 6.99085 272 O 14 dz2 Ryd( 3d) 0.00256 1.71058 273 O 14 dz2 Ryd( 4d) 0.00001 6.86937 274 H 15 S Val( 1S) 0.76671 0.03110 275 H 15 S Ryd( 2S) 0.00112 0.87687 276 H 15 S Ryd( 3S) 0.00018 2.01403 277 H 15 px Ryd( 2p) 0.00015 2.19101 278 H 15 py Ryd( 2p) 0.00019 2.45002 279 H 15 pz Ryd( 2p) 0.00018 2.52469 280 H 16 S Val( 1S) 0.75214 0.03460 281 H 16 S Ryd( 2S) 0.00128 0.91595 282 H 16 S Ryd( 3S) 0.00017 1.97759 283 H 16 px Ryd( 2p) 0.00019 2.17375 284 H 16 py Ryd( 2p) 0.00019 2.40479 285 H 16 pz Ryd( 2p) 0.00019 2.54570 286 H 17 S Val( 1S) 0.75749 0.02728 287 H 17 S Ryd( 2S) 0.00117 0.78581 288 H 17 S Ryd( 3S) 0.00012 2.12433 289 H 17 px Ryd( 2p) 0.00019 2.14107 290 H 17 py Ryd( 2p) 0.00022 2.51898 291 H 17 pz Ryd( 2p) 0.00016 2.42340 292 H 18 S Val( 1S) 0.77717 0.01847 293 H 18 S Ryd( 2S) 0.00105 0.69379 294 H 18 S Ryd( 3S) 0.00011 2.18249 295 H 18 px Ryd( 2p) 0.00016 2.16303 296 H 18 py Ryd( 2p) 0.00018 2.32596 297 H 18 pz Ryd( 2p) 0.00020 2.62563 298 O 19 S Cor( 1S) 1.99974 -18.84905 299 O 19 S Val( 2S) 1.69263 -0.89792 300 O 19 S Ryd( 4S) 0.00077 1.40612 301 O 19 S Ryd( 3S) 0.00008 1.28648 302 O 19 S Ryd( 5S) 0.00000 49.55412 303 O 19 px Val( 2p) 1.88500 -0.26964 304 O 19 px Ryd( 3p) 0.00569 0.69200 305 O 19 px Ryd( 4p) 0.00008 1.10820 306 O 19 px Ryd( 5p) 0.00000 5.14233 307 O 19 py Val( 2p) 1.58125 -0.31231 308 O 19 py Ryd( 3p) 0.00071 0.58412 309 O 19 py Ryd( 4p) 0.00009 1.30714 310 O 19 py Ryd( 5p) 0.00007 5.44429 311 O 19 pz Val( 2p) 1.38351 -0.26038 312 O 19 pz Ryd( 3p) 0.00093 0.54431 313 O 19 pz Ryd( 4p) 0.00006 0.98293 314 O 19 pz Ryd( 5p) 0.00002 5.02741 315 O 19 dxy Ryd( 3d) 0.00502 1.79732 316 O 19 dxy Ryd( 4d) 0.00008 6.98424 317 O 19 dxz Ryd( 3d) 0.00042 1.52445 318 O 19 dxz Ryd( 4d) 0.00001 6.75423 319 O 19 dyz Ryd( 3d) 0.00584 1.73664 320 O 19 dyz Ryd( 4d) 0.00002 6.91184 321 O 19 dx2y2 Ryd( 3d) 0.00609 1.95192 322 O 19 dx2y2 Ryd( 4d) 0.00002 6.96533 323 O 19 dz2 Ryd( 3d) 0.00243 1.68588 324 O 19 dz2 Ryd( 4d) 0.00001 6.85186 325 H 20 S Val( 1S) 0.77292 0.03174 326 H 20 S Ryd( 2S) 0.00144 0.87642 327 H 20 S Ryd( 3S) 0.00009 1.87894 328 H 20 px Ryd( 2p) 0.00020 2.56269 329 H 20 py Ryd( 2p) 0.00016 2.19178 330 H 20 pz Ryd( 2p) 0.00012 1.98475 331 H 21 S Val( 1S) 0.77513 0.01047 332 H 21 S Ryd( 2S) 0.00079 0.61022 333 H 21 S Ryd( 3S) 0.00008 2.16276 334 H 21 px Ryd( 2p) 0.00013 1.96348 335 H 21 py Ryd( 2p) 0.00012 1.94147 336 H 21 pz Ryd( 2p) 0.00022 2.75601 337 H 22 S Val( 1S) 0.78152 0.01256 338 H 22 S Ryd( 2S) 0.00079 0.56672 339 H 22 S Ryd( 3S) 0.00008 2.19586 340 H 22 px Ryd( 2p) 0.00013 1.98272 341 H 22 py Ryd( 2p) 0.00021 2.61469 342 H 22 pz Ryd( 2p) 0.00012 2.10413 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 O 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 14 Population inversion found on atom O 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66668 1.99926 4.65596 0.01146 6.66668 C 2 0.59060 1.99940 3.37574 0.03425 5.40940 C 3 -0.47779 1.99917 4.46239 0.01623 6.47779 C 4 -0.47906 1.99918 4.46118 0.01870 6.47906 C 5 0.83280 1.99940 3.12847 0.03933 5.16720 O 6 -0.57358 1.99971 6.54840 0.02548 8.57358 C 7 -0.03536 1.99922 4.01664 0.01951 6.03536 C 8 -0.58913 1.99936 4.57925 0.01053 6.58913 H 9 0.20686 0.00000 0.79205 0.00109 0.79314 H 10 0.20434 0.00000 0.79406 0.00160 0.79566 H 11 0.20498 0.00000 0.79344 0.00159 0.79502 H 12 0.18463 0.00000 0.81331 0.00206 0.81537 H 13 0.18457 0.00000 0.81338 0.00205 0.81543 O 14 -0.62139 1.99974 6.59386 0.02779 8.62139 H 15 0.23146 0.00000 0.76671 0.00182 0.76854 H 16 0.24584 0.00000 0.75214 0.00202 0.75416 H 17 0.24065 0.00000 0.75749 0.00186 0.75935 H 18 0.22112 0.00000 0.77717 0.00171 0.77888 O 19 -0.57059 1.99974 6.54240 0.02845 8.57059 H 20 0.22507 0.00000 0.77292 0.00201 0.77493 H 21 0.22353 0.00000 0.77513 0.00134 0.77647 H 22 0.21715 0.00000 0.78152 0.00133 0.78285 ======================================================================= * Total * -0.00000 19.99418 57.75361 0.25221 78.00000 Natural Population -------------------------------------------------------- Core 19.99418 ( 99.9709% of 20) Valence 57.75361 ( 99.5752% of 58) Natural Minimal Basis 77.74779 ( 99.6767% of 78) Natural Rydberg Basis 0.25221 ( 0.3233% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.52)3S( 0.01)4p( 0.02) C 3 [core]2S( 1.05)2p( 3.42)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 5 [core]2S( 0.77)2p( 2.36)4p( 0.03)4d( 0.01) O 6 [core]2S( 1.63)2p( 4.92)3p( 0.01)3d( 0.01) C 7 [core]2S( 1.03)2p( 2.99)3d( 0.01)4p( 0.01) C 8 [core]2S( 1.10)2p( 3.48) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.81) H 13 1S( 0.81) O 14 [core]2S( 1.70)2p( 4.89)3d( 0.02) H 15 1S( 0.77) H 16 1S( 0.75) H 17 1S( 0.76) H 18 1S( 0.78) O 19 [core]2S( 1.69)2p( 4.85)3p( 0.01)3d( 0.02) H 20 1S( 0.77) H 21 1S( 0.78) H 22 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 76.31226 1.68774 10 25 0 4 7 4 0.16 2(2) 1.90 75.51736 2.48264 10 26 0 3 4 4 1.04 3(3) 1.90 76.29122 1.70878 10 24 0 5 4 4 0.73 4(4) 1.90 76.31226 1.68774 10 25 0 4 7 4 0.16 5(1) 1.80 76.50623 1.49377 10 24 0 5 2 2 0.16 6(2) 1.80 76.51537 1.48463 10 24 0 5 1 1 0.73 7(3) 1.80 76.50623 1.49377 10 24 0 5 2 2 0.16 8(4) 1.80 76.51537 1.48463 10 24 0 5 1 1 0.73 9(5) 1.80 76.50623 1.49377 10 24 0 5 2 2 0.16 10(6) 1.80 76.51537 1.48463 10 24 0 5 1 1 0.73 11(7) 1.80 76.50623 1.49377 10 24 0 5 2 2 0.16 12(8) 1.80 76.51537 1.48463 10 24 0 5 1 1 0.73 13(9) 1.80 76.50623 1.49377 10 24 0 5 2 2 0.16 14(1) 1.70 77.03843 0.96157 10 23 0 6 0 1 0.16 15(2) 1.70 77.03843 0.96157 10 23 0 6 0 1 0.16 16(1) 1.60 77.03843 0.96157 10 23 0 6 0 1 0.16 17(2) 1.60 77.03843 0.96157 10 23 0 6 0 1 0.16 18(1) 1.50 77.03843 0.96157 10 23 0 6 0 1 0.16 19(2) 1.50 77.03843 0.96157 10 23 0 6 0 1 0.16 20(1) 1.70 77.03843 0.96157 10 23 0 6 0 1 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99416 ( 99.971% of 20) Valence Lewis 57.04427 ( 98.352% of 58) ================== ============================ Total Lewis 77.03843 ( 98.767% of 78) ----------------------------------------------------- Valence non-Lewis 0.81638 ( 1.047% of 78) Rydberg non-Lewis 0.14519 ( 0.186% of 78) ================== ============================ Total non-Lewis 0.96157 ( 1.233% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98944) BD ( 1) C 1 - C 2 ( 51.16%) 0.7152* C 1 s( 28.33%)p 2.52( 71.52%)d 0.01( 0.15%) 0.0002 0.5322 -0.0087 0.0045 0.0002 0.7118 -0.0036 -0.0127 -0.0026 -0.4248 0.0086 0.0041 0.0005 -0.1665 0.0026 0.0009 -0.0002 -0.0288 0.0020 -0.0101 0.0006 0.0045 0.0007 0.0171 -0.0016 -0.0158 0.0001 ( 48.84%) 0.6989* C 2 s( 34.48%)p 1.90( 65.48%)d 0.00( 0.04%) 0.0000 0.5870 0.0146 -0.0018 -0.0001 -0.6988 0.0027 0.0038 0.0062 0.3837 0.0152 -0.0105 -0.0010 0.1374 0.0036 -0.0033 -0.0005 -0.0157 0.0025 -0.0050 0.0012 0.0006 -0.0005 0.0082 -0.0015 -0.0044 0.0012 2. (1.98860) BD ( 1) C 1 - H 20 ( 61.25%) 0.7826* C 1 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.07%) 0.0001 -0.4977 -0.0047 0.0012 -0.0003 0.6984 -0.0025 0.0070 0.0008 0.4526 0.0125 -0.0006 -0.0001 0.2423 0.0052 0.0005 0.0005 -0.0186 -0.0062 -0.0092 -0.0033 -0.0093 -0.0010 -0.0064 -0.0009 0.0115 0.0011 ( 38.75%) 0.6225* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0004 -0.0120 -0.0093 -0.0043 3. (1.96779) BD ( 1) C 1 - H 21 ( 60.77%) 0.7795* C 1 s( 23.11%)p 3.32( 76.78%)d 0.00( 0.11%) -0.0001 0.4807 0.0030 -0.0011 -0.0002 -0.0609 0.0155 -0.0027 0.0009 0.1625 -0.0036 0.0017 -0.0004 0.8588 0.0018 0.0018 0.0012 -0.0033 0.0025 0.0061 -0.0043 0.0088 0.0011 -0.0003 -0.0008 0.0302 0.0035 ( 39.23%) 0.6264* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0002 0.0011 -0.0030 -0.0142 4. (1.97587) BD ( 1) C 1 - H 22 ( 60.61%) 0.7785* C 1 s( 23.75%)p 3.21( 76.15%)d 0.00( 0.10%) -0.0001 0.4873 0.0019 -0.0001 -0.0002 -0.0043 0.0148 -0.0038 0.0004 0.7660 -0.0011 0.0025 0.0000 -0.4178 -0.0025 0.0002 -0.0013 0.0052 -0.0011 -0.0078 0.0039 -0.0222 -0.0031 -0.0200 -0.0031 -0.0050 0.0000 ( 39.39%) 0.6276* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 0.0007 -0.0133 0.0066 5. (1.98405) BD ( 1) C 2 - C 3 ( 48.12%) 0.6937* C 2 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) 0.0002 0.5897 0.0169 0.0034 0.0012 0.7131 0.0098 -0.0108 -0.0059 0.3710 -0.0024 -0.0074 -0.0009 0.0705 0.0004 -0.0018 0.0001 0.0158 -0.0023 0.0036 0.0002 -0.0016 -0.0017 0.0102 -0.0015 -0.0041 0.0052 ( 51.88%) 0.7203* C 3 s( 27.04%)p 2.69( 72.82%)d 0.00( 0.13%) 0.0001 0.5200 0.0044 -0.0020 0.0001 -0.7210 0.0056 0.0082 0.0047 -0.4509 -0.0052 0.0023 -0.0011 -0.0702 0.0013 -0.0004 -0.0002 0.0278 0.0000 0.0045 0.0003 0.0027 -0.0003 0.0128 0.0008 -0.0193 0.0025 6. (1.99620) BD ( 1) C 2 - O 19 ( 34.06%) 0.5836* C 2 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.12%) -0.0001 -0.5525 0.0480 0.0015 0.0023 0.0175 -0.0090 -0.0007 0.0001 0.8011 -0.0611 -0.0057 0.0029 0.2124 -0.0172 -0.0015 0.0007 -0.0005 0.0007 -0.0003 0.0000 -0.0137 0.0041 0.0289 -0.0034 0.0105 -0.0062 ( 65.94%) 0.8120* O 19 s( 43.36%)p 1.30( 56.15%)d 0.01( 0.49%) -0.0000 -0.6584 0.0104 0.0040 0.0001 -0.0148 -0.0018 0.0001 0.0001 -0.7202 0.0158 -0.0010 0.0015 -0.2060 0.0045 -0.0001 0.0004 -0.0026 -0.0000 -0.0007 -0.0001 -0.0306 -0.0018 0.0576 0.0031 0.0252 0.0017 7. (1.98324) BD ( 2) C 2 - O 19 ( 32.34%) 0.5687* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0044 0.0013 0.0012 0.0005 0.0433 0.0018 -0.0002 0.0006 -0.2595 -0.0083 -0.0047 -0.0031 0.9632 0.0295 0.0173 0.0144 -0.0017 -0.0010 -0.0002 0.0011 -0.0330 -0.0055 -0.0093 -0.0014 -0.0170 -0.0028 ( 67.66%) 0.8225* O 19 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0051 0.0003 -0.0000 0.0000 0.0358 -0.0013 0.0003 -0.0001 -0.2705 0.0042 -0.0009 0.0008 0.9598 -0.0151 0.0035 -0.0027 0.0017 0.0000 0.0028 -0.0001 0.0546 0.0001 0.0168 0.0001 0.0286 0.0000 8. (1.98106) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 28.94%)p 2.45( 70.99%)d 0.00( 0.07%) 0.0002 0.5376 0.0187 -0.0067 -0.0001 0.6916 -0.0036 -0.0098 -0.0014 -0.4783 0.0005 0.0044 -0.0020 -0.0515 -0.0040 0.0009 -0.0001 -0.0197 -0.0037 -0.0033 0.0003 0.0031 -0.0011 0.0052 0.0016 -0.0166 0.0017 ( 50.00%) 0.7071* C 4 s( 29.12%)p 2.43( 70.82%)d 0.00( 0.06%) 0.0001 0.5393 0.0193 -0.0038 -0.0001 -0.6888 0.0051 0.0098 0.0031 0.4792 -0.0045 -0.0057 0.0015 0.0619 -0.0038 0.0000 0.0006 -0.0182 -0.0045 -0.0008 -0.0013 0.0013 0.0008 0.0012 0.0030 -0.0163 0.0015 9. (1.95651) BD ( 1) C 3 - H 17 ( 61.69%) 0.7855* C 3 s( 21.87%)p 3.57( 78.03%)d 0.00( 0.10%) -0.0002 0.4675 -0.0093 0.0043 -0.0001 0.0144 -0.0075 -0.0018 -0.0010 0.6138 -0.0058 0.0030 0.0004 -0.6349 -0.0107 -0.0055 -0.0023 -0.0006 0.0002 0.0071 -0.0040 -0.0267 -0.0027 -0.0100 -0.0041 0.0110 0.0006 ( 38.31%) 0.6189* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0019 0.0001 -0.0001 -0.0126 0.0099 10. (1.96489) BD ( 1) C 3 - H 18 ( 60.85%) 0.7800* C 3 s( 22.19%)p 3.50( 77.71%)d 0.00( 0.10%) -0.0002 0.4710 -0.0093 0.0051 0.0002 -0.0075 -0.0051 0.0015 0.0007 0.4349 -0.0080 0.0036 -0.0003 0.7666 0.0089 0.0072 0.0028 -0.0000 -0.0005 -0.0069 0.0023 0.0217 0.0032 -0.0039 -0.0036 0.0201 0.0026 ( 39.15%) 0.6257* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 0.0001 0.0006 -0.0095 -0.0127 11. (1.97799) BD ( 1) C 4 - C 5 ( 51.08%) 0.7147* C 4 s( 25.71%)p 2.88( 74.13%)d 0.01( 0.16%) 0.0002 0.5070 0.0062 -0.0015 0.0004 0.7195 -0.0115 -0.0031 -0.0033 0.4703 0.0084 -0.0028 0.0007 -0.0477 0.0022 -0.0003 0.0002 0.0305 0.0010 -0.0040 0.0003 -0.0003 -0.0014 0.0146 -0.0006 -0.0207 0.0017 ( 48.92%) 0.6994* C 5 s( 38.60%)p 1.59( 61.36%)d 0.00( 0.04%) -0.0002 0.6208 0.0245 0.0036 0.0016 -0.6800 -0.0278 0.0116 0.0036 -0.3836 -0.0008 0.0055 0.0014 0.0556 0.0019 -0.0012 -0.0001 0.0168 -0.0040 -0.0032 -0.0002 0.0015 0.0016 0.0057 -0.0027 0.0003 0.0072 12. (1.96847) BD ( 1) C 4 - H 15 ( 61.42%) 0.7837* C 4 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0001 -0.4780 0.0096 -0.0030 0.0000 -0.0612 0.0004 0.0041 0.0032 0.5381 -0.0070 0.0031 0.0000 -0.6906 -0.0134 -0.0054 -0.0031 0.0040 0.0003 -0.0084 0.0009 0.0235 0.0045 0.0058 0.0042 -0.0135 -0.0022 ( 38.58%) 0.6212* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0000 0.0026 -0.0113 0.0109 13. (1.95858) BD ( 1) C 4 - H 16 ( 62.00%) 0.7874* C 4 s( 22.35%)p 3.47( 77.56%)d 0.00( 0.09%) 0.0001 -0.4726 0.0110 -0.0023 0.0002 0.0483 -0.0020 0.0004 0.0003 0.5076 -0.0093 0.0017 -0.0002 0.7178 0.0142 0.0049 0.0031 -0.0014 0.0003 0.0052 -0.0039 -0.0224 -0.0047 0.0041 0.0043 -0.0184 -0.0014 ( 38.00%) 0.6164* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0002 0.0003 -0.0107 -0.0119 14. (1.99219) BD ( 1) C 5 - O 6 ( 30.95%) 0.5563* C 5 s( 27.67%)p 2.61( 72.19%)d 0.00( 0.14%) -0.0000 -0.5260 0.0025 0.0022 0.0016 -0.7280 0.0131 0.0015 0.0054 0.4261 -0.0327 -0.0000 -0.0051 -0.0949 0.0080 0.0001 0.0010 0.0299 -0.0066 -0.0064 0.0018 0.0031 -0.0018 -0.0108 0.0042 0.0142 -0.0049 ( 69.05%) 0.8310* O 6 s( 32.65%)p 2.06( 67.10%)d 0.01( 0.26%) 0.0000 -0.5713 0.0055 -0.0009 0.0002 0.6582 -0.0104 -0.0054 -0.0016 -0.4759 0.0020 0.0016 0.0026 0.1055 0.0001 -0.0004 -0.0005 0.0423 0.0027 -0.0093 -0.0005 0.0098 0.0003 0.0016 0.0001 0.0243 0.0007 15. (1.99619) BD ( 1) C 5 - O 14 ( 34.60%) 0.5882* C 5 s( 33.68%)p 1.97( 66.22%)d 0.00( 0.10%) 0.0001 0.5793 -0.0343 -0.0029 -0.0021 0.0668 -0.0009 -0.0017 -0.0023 0.8033 -0.0594 -0.0071 0.0007 -0.0935 0.0129 0.0027 0.0010 0.0050 -0.0007 -0.0008 0.0003 -0.0070 0.0031 -0.0263 0.0074 -0.0121 0.0062 ( 65.40%) 0.8087* O 14 s( 41.52%)p 1.40( 57.93%)d 0.01( 0.55%) 0.0000 0.6443 0.0069 -0.0070 -0.0001 -0.0344 0.0005 -0.0012 0.0003 -0.7346 0.0143 -0.0029 0.0028 0.1955 -0.0034 0.0007 -0.0007 0.0035 0.0006 -0.0007 -0.0002 -0.0263 -0.0015 -0.0615 -0.0037 -0.0313 -0.0020 16. (1.99071) BD ( 2) C 5 - O 14 ( 29.53%) 0.5434* C 5 s( 0.09%)p99.99( 99.73%)d 1.88( 0.18%) 0.0000 -0.0305 0.0031 0.0010 0.0005 -0.0254 -0.0012 0.0011 0.0001 0.1393 0.0088 0.0040 0.0028 0.9879 0.0235 0.0197 0.0173 -0.0005 0.0002 0.0043 0.0019 0.0394 0.0037 -0.0059 -0.0007 -0.0119 -0.0007 ( 70.47%) 0.8395* O 14 s( 0.13%)p99.99( 99.46%)d 3.07( 0.41%) -0.0000 -0.0365 -0.0002 0.0005 0.0000 -0.0148 0.0011 0.0002 0.0001 0.2269 -0.0026 0.0008 -0.0006 0.9710 -0.0080 0.0046 -0.0018 0.0004 0.0000 -0.0027 -0.0001 -0.0580 -0.0003 0.0149 0.0004 0.0222 0.0002 17. (1.98862) BD ( 1) O 6 - C 7 ( 69.55%) 0.8340* O 6 s( 28.26%)p 2.53( 71.57%)d 0.01( 0.17%) -0.0001 0.5314 -0.0159 0.0003 0.0000 0.7496 -0.0155 -0.0110 0.0018 0.3849 0.0067 -0.0041 -0.0023 -0.0721 -0.0008 0.0008 0.0005 0.0325 0.0027 -0.0064 -0.0005 -0.0082 0.0005 -0.0003 0.0012 -0.0225 0.0004 ( 30.45%) 0.5518* C 7 s( 19.54%)p 4.11( 80.27%)d 0.01( 0.20%) 0.0001 0.4409 -0.0308 0.0012 -0.0011 -0.8098 0.0190 0.0088 -0.0006 -0.3753 0.0284 -0.0074 0.0011 0.0689 -0.0059 0.0016 -0.0003 0.0241 0.0122 -0.0042 -0.0026 -0.0024 -0.0009 0.0262 0.0008 -0.0222 -0.0033 18. (1.99130) BD ( 1) C 7 - C 8 ( 50.59%) 0.7112* C 7 s( 31.00%)p 2.22( 68.92%)d 0.00( 0.08%) -0.0000 0.5557 -0.0336 -0.0013 0.0002 0.5819 -0.0074 -0.0108 -0.0004 -0.5798 0.0009 0.0075 -0.0024 0.1194 -0.0001 -0.0014 0.0005 -0.0248 0.0017 0.0050 -0.0003 -0.0054 0.0004 -0.0052 0.0008 -0.0117 0.0008 ( 49.41%) 0.7029* C 8 s( 29.06%)p 2.44( 70.82%)d 0.00( 0.12%) 0.0003 0.5385 -0.0240 0.0020 -0.0001 -0.5974 0.0100 -0.0088 0.0025 0.5802 -0.0132 0.0101 -0.0014 -0.1193 0.0027 -0.0021 0.0003 -0.0282 0.0027 0.0058 -0.0005 -0.0059 0.0009 0.0025 -0.0008 -0.0172 0.0028 19. (1.98537) BD ( 1) C 7 - H 12 ( 59.64%) 0.7723* C 7 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0000 0.4982 0.0227 0.0003 0.0002 0.0388 -0.0021 0.0047 0.0009 0.3522 -0.0042 0.0003 -0.0020 -0.7901 -0.0142 -0.0070 -0.0016 -0.0036 0.0022 -0.0026 0.0013 -0.0181 -0.0013 -0.0071 0.0007 0.0281 -0.0014 ( 40.36%) 0.6353* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 -0.0005 -0.0020 -0.0104 0.0151 20. (1.98529) BD ( 1) C 7 - H 13 ( 59.64%) 0.7723* C 7 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) -0.0000 0.4982 0.0226 0.0001 0.0001 0.0290 -0.0021 0.0047 0.0009 0.6278 0.0015 0.0030 -0.0012 0.5957 0.0145 0.0063 0.0021 -0.0027 0.0014 0.0033 -0.0022 0.0274 0.0005 -0.0165 0.0004 0.0119 -0.0021 ( 40.36%) 0.6353* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0033 -0.0005 -0.0018 -0.0155 -0.0100 21. (1.98162) BD ( 1) C 8 - H 9 ( 60.15%) 0.7756* C 8 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.10%) -0.0001 0.4820 0.0078 -0.0004 0.0003 0.7956 -0.0027 -0.0056 -0.0006 0.3594 0.0139 -0.0009 0.0010 -0.0661 -0.0027 0.0001 -0.0002 0.0219 0.0012 -0.0040 -0.0003 -0.0035 0.0011 0.0119 0.0030 -0.0172 0.0014 ( 39.85%) 0.6313* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 -0.0158 -0.0052 0.0009 22. (1.98791) BD ( 1) C 8 - H 10 ( 60.30%) 0.7765* C 8 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0069 0.0004 0.0001 0.0677 0.0090 0.0019 -0.0014 0.3593 -0.0065 -0.0012 -0.0003 -0.7915 -0.0086 0.0020 -0.0019 -0.0009 -0.0021 0.0065 -0.0011 0.0184 0.0013 0.0017 0.0013 -0.0234 -0.0013 ( 39.70%) 0.6301* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 -0.0004 -0.0076 0.0142 23. (1.98792) BD ( 1) C 8 - H 11 ( 60.33%) 0.7767* C 8 s( 23.88%)p 3.18( 76.02%)d 0.00( 0.09%) 0.0000 -0.4887 -0.0069 0.0005 0.0001 0.0584 0.0089 0.0020 -0.0014 0.6349 -0.0026 -0.0019 0.0004 0.5945 0.0106 -0.0015 0.0018 -0.0029 -0.0015 -0.0052 0.0018 -0.0268 -0.0013 0.0112 0.0018 -0.0073 -0.0003 ( 39.67%) 0.6298* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 -0.0003 -0.0124 -0.0102 24. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -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 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 26. (1.99917) CR ( 1) C 3 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 0.0001 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 27. (1.99918) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 28. (1.99940) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 29. (1.99971) CR ( 1) O 6 s(100.00%) 1.0000 0.0002 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 0.0000 -0.0000 -0.0000 0.0000 30. (1.99921) CR ( 1) C 7 s(100.00%) 1.0000 -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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 31. (1.99936) CR ( 1) C 8 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 -0.0001 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 0.0000 0.0000 0.0000 -0.0000 32. (1.99973) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0003 -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 33. (1.99974) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 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 34. (1.96627) LP ( 1) O 6 s( 39.05%)p 1.56( 60.83%)d 0.00( 0.12%) -0.0002 0.6248 0.0123 0.0004 0.0001 -0.0352 0.0013 0.0026 0.0001 -0.7636 -0.0095 -0.0074 -0.0032 0.1544 0.0017 0.0014 0.0007 0.0011 0.0001 -0.0001 -0.0001 0.0105 -0.0004 0.0309 -0.0024 0.0108 0.0003 35. (1.79511) LP ( 2) O 6 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 0.0022 0.0005 -0.0000 0.0000 -0.0102 -0.0011 -0.0008 -0.0000 0.2002 0.0017 0.0017 -0.0002 0.9788 0.0056 0.0045 -0.0008 -0.0028 0.0003 -0.0121 0.0013 0.0354 -0.0014 -0.0073 0.0003 -0.0132 0.0004 36. (1.97855) LP ( 1) O 14 s( 58.30%)p 0.71( 41.60%)d 0.00( 0.11%) -0.0005 0.7635 -0.0034 0.0041 0.0000 0.0337 -0.0009 0.0002 0.0000 0.6330 -0.0019 0.0020 0.0040 -0.1189 0.0002 -0.0004 -0.0008 -0.0017 -0.0002 0.0003 0.0000 0.0106 0.0002 0.0264 0.0002 0.0162 0.0004 37. (1.85493) LP ( 2) O 14 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) -0.0001 0.0041 0.0039 -0.0006 0.0001 -0.9970 -0.0113 0.0069 -0.0005 0.0434 -0.0003 -0.0006 -0.0005 -0.0252 -0.0009 -0.0000 0.0000 0.0560 -0.0024 -0.0104 0.0004 0.0023 -0.0003 0.0055 -0.0006 -0.0001 -0.0000 38. (1.97788) LP ( 1) O 19 s( 56.58%)p 0.77( 43.32%)d 0.00( 0.11%) -0.0005 0.7521 0.0059 0.0024 0.0001 -0.0331 -0.0026 -0.0015 -0.0000 -0.6340 0.0025 -0.0007 -0.0046 -0.1735 0.0007 -0.0001 -0.0013 -0.0026 0.0002 -0.0005 0.0001 -0.0149 -0.0003 0.0247 0.0001 0.0148 0.0004 39. (1.89172) LP ( 2) O 19 s( 0.02%)p99.99( 99.70%)d11.42( 0.28%) -0.0000 0.0153 -0.0027 -0.0010 0.0000 0.9971 0.0194 -0.0037 -0.0003 -0.0221 -0.0009 0.0002 0.0000 -0.0433 -0.0023 0.0003 -0.0001 0.0507 -0.0029 0.0138 -0.0008 -0.0029 0.0003 0.0036 -0.0004 -0.0014 0.0002 40. (0.00268) RY*( 1) C 1 s( 5.03%)p18.11( 91.13%)d 0.76( 3.83%) -0.0000 0.0016 0.2190 -0.0488 0.0008 0.0099 -0.4897 -0.0548 -0.0427 0.0095 -0.7874 0.0114 0.0588 0.0064 -0.2061 0.0009 0.0192 -0.0438 0.1106 -0.0580 0.0692 -0.0113 0.0032 0.0439 0.0835 -0.0828 0.0123 41. (0.00124) RY*( 2) C 1 s( 17.43%)p 2.87( 50.01%)d 1.87( 32.56%) 0.0000 0.0074 0.1080 0.4032 0.0052 -0.0125 -0.5650 -0.1204 0.0429 0.0031 0.3323 0.0339 0.0802 0.0027 0.2100 0.0370 0.0298 -0.1886 0.0712 -0.0479 -0.0002 0.1854 -0.0988 -0.4414 0.2075 0.0027 -0.0257 42. (0.00041) RY*( 3) C 1 s( 8.23%)p 5.94( 48.87%)d 5.21( 42.90%) 0.0000 0.0052 -0.0539 0.2812 -0.0180 -0.0130 -0.2817 0.2637 -0.1815 0.0023 0.3002 0.0640 -0.0656 0.0168 -0.4504 0.0130 -0.0693 -0.0509 -0.0504 -0.1663 0.2705 -0.4211 0.1579 0.2655 -0.1516 -0.1614 -0.0348 43. (0.00033) RY*( 4) C 1 s( 5.76%)p 6.09( 35.12%)d10.26( 59.12%) 0.0000 0.0038 0.1917 0.1443 -0.0074 -0.0040 -0.1819 0.3019 -0.1420 0.0224 0.0370 0.2568 -0.0285 -0.0102 0.3594 0.0895 0.0288 -0.0418 0.1201 0.2408 -0.2762 0.2524 -0.0725 0.5710 -0.2088 -0.0061 0.0459 44. (0.00021) RY*( 5) C 1 s( 1.96%)p16.16( 31.67%)d33.86( 66.37%) 0.0000 0.0014 -0.0424 0.1333 -0.0052 -0.0026 0.0248 0.1272 -0.0403 -0.0020 -0.0828 0.0745 -0.0854 -0.0045 0.2628 -0.3967 0.2284 0.1934 -0.0503 -0.6890 0.1029 0.1515 0.1914 0.0866 0.0289 0.2144 0.1566 45. (0.00012) RY*( 6) C 1 s( 34.10%)p 1.32( 44.96%)d 0.61( 20.95%) -0.0000 -0.0040 0.3672 0.4540 0.0069 0.0198 0.4131 0.2487 -0.1074 -0.0175 -0.1757 0.3578 0.0403 -0.0005 -0.1227 0.1707 -0.0072 0.2689 0.0352 0.0630 0.1146 0.0129 -0.0863 -0.3331 0.0076 -0.0123 -0.0009 46. (0.00008) RY*( 7) C 1 s( 2.82%)p26.35( 74.44%)d 8.05( 22.73%) 47. (0.00002) RY*( 8) C 1 s( 36.43%)p 1.36( 49.50%)d 0.39( 14.07%) 48. (0.00002) RY*( 9) C 1 s( 0.64%)p35.90( 22.97%)d99.99( 76.39%) 49. (0.00000) RY*(10) C 1 s( 98.57%)p 0.01( 1.35%)d 0.00( 0.08%) 50. (0.00000) RY*(11) C 1 s( 3.03%)p25.38( 76.78%)d 6.67( 20.19%) 51. (0.00000) RY*(12) C 1 s( 0.25%)p99.99( 93.78%)d24.15( 5.97%) 52. (0.00001) RY*(13) C 1 s( 40.45%)p 1.05( 42.30%)d 0.43( 17.26%) 53. (0.00000) RY*(14) C 1 s( 2.66%)p 1.74( 4.63%)d34.85( 92.71%) 54. (0.00001) RY*(15) C 1 s( 34.49%)p 1.85( 63.88%)d 0.05( 1.63%) 55. (0.00000) RY*(16) C 1 s( 2.20%)p12.13( 26.73%)d32.27( 71.07%) 56. (0.00000) RY*(17) C 1 s( 0.89%)p30.77( 27.53%)d79.98( 71.57%) 57. (0.00000) RY*(18) C 1 s( 0.56%)p 4.58( 2.57%)d99.99( 96.87%) 58. (0.00000) RY*(19) C 1 s( 0.69%)p99.99( 94.59%)d 6.88( 4.72%) 59. (0.00000) RY*(20) C 1 s( 1.49%)p 3.85( 5.74%)d62.19( 92.77%) 60. (0.00000) RY*(21) C 1 s( 1.78%)p 4.76( 8.48%)d50.32( 89.74%) 61. (0.00000) RY*(22) C 1 s( 0.57%)p 5.91( 3.35%)d99.99( 96.08%) 62. (0.01684) RY*( 1) C 2 s( 16.59%)p 5.03( 83.36%)d 0.00( 0.05%) -0.0000 0.0428 0.4047 -0.0010 -0.0155 -0.0136 -0.0004 0.0017 0.0023 -0.0618 -0.8791 0.0190 0.0172 -0.0167 -0.2362 0.0060 0.0060 0.0039 -0.0014 0.0030 0.0008 0.0024 0.0101 -0.0104 -0.0154 0.0022 -0.0063 63. (0.00443) RY*( 2) C 2 s( 0.97%)p80.97( 78.86%)d20.71( 20.17%) 0.0000 -0.0101 0.0745 -0.0638 0.0031 0.0088 0.8592 0.1972 0.0199 0.0037 0.0365 0.0959 0.0182 -0.0007 -0.0084 0.0027 0.0127 -0.4249 0.0426 -0.1204 0.0069 0.0236 0.0091 -0.0577 0.0204 -0.0003 -0.0205 64. (0.00184) RY*( 3) C 2 s( 2.77%)p14.14( 39.13%)d21.00( 58.10%) -0.0000 0.0063 0.1443 -0.0803 -0.0185 0.0246 -0.4858 0.3677 -0.0453 -0.0087 0.0827 -0.0522 0.0553 0.0033 -0.0681 -0.0086 -0.0050 -0.7202 0.0067 -0.1934 0.0001 0.0968 0.0507 0.0716 0.0227 0.0042 -0.0851 65. (0.00146) RY*( 4) C 2 s( 0.18%)p99.99( 51.84%)d99.99( 47.98%) -0.0000 -0.0000 0.0358 0.0192 0.0104 0.0003 -0.0539 0.0125 0.0247 0.0097 -0.1566 0.0290 -0.0360 -0.0444 0.6373 -0.2204 0.1770 -0.1255 -0.0304 -0.0215 0.0203 -0.5679 -0.1515 -0.1444 -0.0485 -0.2951 -0.0812 66. (0.00094) RY*( 5) C 2 s( 11.30%)p 4.05( 45.75%)d 3.80( 42.95%) 0.0000 -0.0039 0.3146 -0.1176 0.0132 -0.0015 0.1159 -0.2053 0.0292 -0.0387 0.1351 -0.5544 0.2166 -0.0093 -0.0064 -0.1562 0.0506 0.0333 0.0043 -0.0407 0.0054 -0.1554 0.0761 0.6177 -0.0541 -0.0313 -0.1063 67. (0.00036) RY*( 6) C 2 s( 12.61%)p 0.42( 5.28%)d 6.51( 82.11%) 0.0000 -0.0030 0.3214 0.1414 0.0525 0.0000 -0.0321 -0.0732 0.0364 -0.0069 0.1405 0.1203 0.0565 0.0006 0.0303 -0.0429 -0.0702 0.2163 0.0408 -0.8171 -0.1749 -0.0435 -0.0850 -0.1413 -0.0337 0.1559 0.1408 68. (0.00027) RY*( 7) C 2 s( 3.57%)p22.17( 79.07%)d 4.87( 17.36%) 0.0000 -0.0024 0.1670 0.0864 -0.0172 0.0026 -0.0521 -0.7213 0.3499 -0.0048 0.0604 0.3326 -0.0813 -0.0009 0.0738 0.1353 -0.0256 -0.3715 -0.0391 0.0922 0.0207 0.0971 0.0139 0.0979 0.0235 -0.0211 0.0701 69. (0.00023) RY*( 8) C 2 s( 61.62%)p 0.19( 11.61%)d 0.43( 26.78%) 0.0000 -0.0071 0.6266 -0.4707 0.0443 -0.0009 -0.0291 0.0146 -0.1498 -0.0053 0.2706 0.0824 -0.0089 -0.0022 0.1052 0.0352 0.0122 0.1355 0.0294 0.3002 0.0317 0.0862 0.0570 -0.3592 -0.0819 0.0529 -0.0907 70. (0.00009) RY*( 9) C 2 s( 47.82%)p 0.62( 29.47%)d 0.47( 22.70%) 71. (0.00006) RY*(10) C 2 s( 31.61%)p 0.99( 31.44%)d 1.17( 36.95%) 72. (0.00003) RY*(11) C 2 s( 3.81%)p12.54( 47.73%)d12.73( 48.46%) 73. (0.00002) RY*(12) C 2 s( 2.77%)p27.44( 76.14%)d 7.60( 21.08%) 74. (0.00001) RY*(13) C 2 s( 2.02%)p45.97( 92.91%)d 2.51( 5.07%) 75. (0.00000) RY*(14) C 2 s( 0.46%)p18.68( 8.63%)d99.99( 90.91%) 76. (0.00000) RY*(15) C 2 s( 70.56%)p 0.03( 2.20%)d 0.39( 27.24%) 77. (0.00000) RY*(16) C 2 s( 0.49%)p 8.14( 4.02%)d99.99( 95.49%) 78. (0.00001) RY*(17) C 2 s( 0.84%)p48.65( 41.02%)d68.96( 58.14%) 79. (0.00000) RY*(18) C 2 s( 3.18%)p 2.08( 6.60%)d28.41( 90.23%) 80. (0.00001) RY*(19) C 2 s( 15.02%)p 3.68( 55.30%)d 1.98( 29.68%) 81. (0.00000) RY*(20) C 2 s( 0.97%)p 1.29( 1.26%)d99.99( 97.77%) 82. (0.00000) RY*(21) C 2 s( 0.22%)p99.99( 99.31%)d 2.09( 0.47%) 83. (0.00000) RY*(22) C 2 s( 10.59%)p 0.89( 9.46%)d 7.55( 79.95%) 84. (0.00350) RY*( 1) C 3 s( 4.42%)p20.86( 92.17%)d 0.77( 3.42%) 0.0000 -0.0092 0.2092 -0.0170 -0.0057 -0.0047 -0.7821 0.0435 0.0245 -0.0017 -0.5472 -0.0693 -0.0081 0.0020 -0.0543 0.0130 -0.0063 -0.0336 0.0479 -0.0033 0.0122 -0.0545 0.0188 0.1532 0.0562 -0.0145 -0.0205 85. (0.00254) RY*( 2) C 3 s( 7.06%)p12.25( 86.53%)d 0.91( 6.41%) 0.0000 -0.0045 0.2346 0.1247 -0.0015 0.0015 0.5013 -0.0209 -0.0387 0.0072 -0.5781 -0.0279 0.0759 0.0077 -0.5198 0.0276 -0.0172 0.0141 -0.0999 0.0153 0.0425 -0.0106 -0.1129 -0.0297 0.1754 -0.0846 -0.0149 86. (0.00159) RY*( 3) C 3 s( 4.18%)p19.33( 80.83%)d 3.59( 14.99%) 0.0000 -0.0023 0.1852 0.0866 0.0032 0.0075 0.2332 0.0603 -0.0297 0.0096 -0.3733 0.1123 0.0342 -0.0198 0.7577 -0.1089 0.0987 0.0707 -0.0457 -0.0527 -0.1410 0.2834 0.1064 0.0153 0.1420 -0.0600 0.0673 87. (0.00087) RY*( 4) C 3 s( 56.01%)p 0.40( 22.53%)d 0.38( 21.46%) 0.0000 -0.0006 0.7076 0.2434 0.0115 -0.0032 -0.1246 0.1446 0.0188 0.0149 0.3858 0.1843 0.0078 0.0054 -0.0679 0.0245 -0.0124 0.1315 0.1221 0.1074 -0.0330 0.0235 -0.0543 -0.2781 0.2617 -0.1388 0.0339 88. (0.00048) RY*( 5) C 3 s( 3.49%)p 8.23( 28.74%)d19.40( 67.76%) 0.0000 -0.0079 0.1841 -0.0313 0.0026 0.0035 0.0921 -0.1935 0.2560 0.0262 0.0694 0.3650 -0.1827 0.0066 -0.0293 0.0445 -0.0309 0.0691 0.0012 -0.0078 -0.0278 -0.1137 0.0062 0.6669 -0.2344 -0.3624 0.1674 89. (0.00029) RY*( 6) C 3 s( 14.81%)p 2.94( 43.49%)d 2.82( 41.70%) -0.0000 0.0038 0.3696 0.1071 0.0050 -0.0225 0.0876 -0.5114 0.2789 -0.0059 0.0198 -0.2757 0.0383 -0.0018 0.0924 0.0310 0.0058 -0.4342 0.0519 0.0308 -0.0329 -0.0526 0.1834 -0.0274 -0.2238 0.3243 -0.1767 90. (0.00026) RY*( 7) C 3 s( 3.91%)p 5.06( 19.80%)d19.50( 76.29%) 0.0000 0.0005 0.1631 -0.1108 0.0156 0.0136 0.0401 0.0824 0.2856 0.0044 0.0268 -0.2348 -0.1808 -0.0143 0.0685 0.0855 -0.0845 0.4416 -0.1057 -0.3342 0.5641 0.1778 -0.1384 0.0718 -0.0468 0.2170 -0.1466 91. (0.00019) RY*( 8) C 3 s( 34.29%)p 1.02( 34.86%)d 0.90( 30.85%) -0.0000 -0.0011 -0.0132 0.5839 -0.0428 0.0029 -0.0764 0.0713 -0.2643 -0.0065 0.0265 0.0771 0.4671 -0.0067 0.0364 0.1990 0.0449 0.0446 -0.2180 -0.0355 0.2006 0.0613 -0.0705 0.1157 -0.4404 0.0177 -0.0337 92. (0.00015) RY*( 9) C 3 s( 1.69%)p15.95( 26.99%)d42.13( 71.31%) 0.0000 0.0004 0.0944 -0.0693 -0.0567 0.0150 0.0425 0.2074 0.2355 -0.0000 0.0050 -0.3218 0.2541 0.0131 -0.0008 -0.0319 0.0116 0.3906 -0.1336 -0.2043 -0.5540 -0.3679 0.0986 -0.0369 -0.2102 -0.0463 -0.0362 93. (0.00012) RY*(10) C 3 s( 0.48%)p47.90( 22.95%)d99.99( 76.57%) 0.0000 0.0004 0.0406 0.0492 0.0270 -0.0131 -0.0200 -0.2643 -0.3416 0.0015 0.0069 0.0627 -0.0596 0.0040 0.0327 -0.0849 -0.1629 -0.1042 0.1121 -0.7812 0.0470 -0.2455 0.0342 -0.1505 0.0467 -0.1806 0.1049 94. (0.00009) RY*(11) C 3 s( 1.00%)p75.99( 75.95%)d23.06( 23.05%) 95. (0.00006) RY*(12) C 3 s( 13.67%)p 4.26( 58.29%)d 2.05( 28.04%) 96. (0.00004) RY*(13) C 3 s( 1.36%)p13.99( 19.07%)d58.37( 79.57%) 97. (0.00004) RY*(14) C 3 s( 10.09%)p 4.07( 41.05%)d 4.84( 48.86%) 98. (0.00001) RY*(15) C 3 s( 30.33%)p 2.06( 62.36%)d 0.24( 7.31%) 99. (0.00000) RY*(16) C 3 s( 8.53%)p 0.97( 8.25%)d 9.76( 83.22%) 100. (0.00001) RY*(17) C 3 s( 0.34%)p23.91( 8.19%)d99.99( 91.47%) 101. (0.00000) RY*(18) C 3 s( 0.18%)p99.99( 20.70%)d99.99( 79.12%) 102. (0.00000) RY*(19) C 3 s( 0.32%)p99.99( 96.59%)d 9.66( 3.09%) 103. (0.00001) RY*(20) C 3 s( 4.74%)p 9.12( 43.23%)d10.98( 52.03%) 104. (0.00000) RY*(21) C 3 s( 98.73%)p 0.01( 0.75%)d 0.01( 0.52%) 105. (0.00000) RY*(22) C 3 s( 0.33%)p21.40( 7.12%)d99.99( 92.55%) 106. (0.00470) RY*( 1) C 4 s( 5.47%)p16.58( 90.65%)d 0.71( 3.88%) 0.0000 -0.0018 0.2338 -0.0033 -0.0046 0.0099 0.8944 -0.0089 -0.0288 -0.0017 0.3225 0.0246 0.0212 0.0015 0.0184 0.0121 -0.0043 -0.0655 0.0665 -0.0064 -0.0074 0.0390 -0.0310 0.1637 0.0149 -0.0075 -0.0217 107. (0.00318) RY*( 2) C 4 s( 3.59%)p25.18( 90.36%)d 1.69( 6.05%) 0.0000 -0.0086 0.1856 0.0369 0.0015 -0.0074 -0.3102 -0.0235 0.0820 -0.0003 0.8083 0.0258 -0.0524 0.0100 -0.3739 0.0546 -0.0228 0.0565 -0.0539 -0.0192 -0.0541 0.0310 0.0727 -0.0809 0.1936 0.0142 -0.0247 108. (0.00180) RY*( 3) C 4 s( 2.87%)p29.07( 83.32%)d 4.82( 13.82%) 0.0000 -0.0031 0.1630 0.0455 0.0019 -0.0101 -0.1353 -0.0864 0.0175 -0.0032 0.2879 -0.0697 -0.0506 -0.0231 0.8278 -0.1409 0.1048 0.0468 -0.0554 -0.0050 0.1668 -0.2265 -0.1616 -0.0690 0.1338 -0.0697 -0.0125 109. (0.00088) RY*( 4) C 4 s( 60.56%)p 0.26( 15.94%)d 0.39( 23.51%) 0.0000 0.0002 0.7609 0.1633 0.0035 0.0143 -0.0525 -0.0269 -0.0755 -0.0197 -0.3142 -0.1820 0.0387 0.0027 -0.1208 0.0390 -0.0101 -0.0718 0.1370 -0.1673 0.0684 0.1099 -0.0699 -0.3095 0.2371 -0.0929 0.0299 110. (0.00047) RY*( 5) C 4 s( 6.27%)p 3.82( 23.97%)d11.13( 69.77%) 0.0000 -0.0078 -0.0416 0.2462 0.0164 -0.0238 0.0253 -0.2621 0.1086 -0.0217 -0.0342 -0.3882 -0.0276 0.0040 -0.0655 0.0182 -0.0147 0.5375 -0.0603 0.0021 -0.0114 0.0427 0.0705 0.3203 -0.0016 -0.4853 0.2452 111. (0.00034) RY*( 6) C 4 s( 5.31%)p 8.33( 44.22%)d 9.51( 50.48%) 0.0000 -0.0067 0.1844 -0.1369 -0.0160 0.0030 -0.2005 0.5471 -0.1920 -0.0189 0.0700 -0.1447 0.1859 0.0077 0.0506 -0.0344 0.0337 -0.1591 -0.0856 -0.1095 0.0925 0.2649 -0.1504 0.5697 -0.1354 -0.1252 0.0154 112. (0.00028) RY*( 7) C 4 s( 6.43%)p 3.16( 20.33%)d11.40( 73.25%) 0.0000 -0.0016 0.2491 -0.0393 0.0259 -0.0088 -0.0535 0.0746 -0.3392 -0.0008 -0.0239 -0.0572 0.2669 -0.0137 0.0495 -0.0280 -0.0350 0.2856 0.0705 0.4961 -0.4648 -0.2969 0.1919 0.0890 -0.0440 0.1988 -0.0972 113. (0.00020) RY*( 8) C 4 s( 22.11%)p 1.19( 26.38%)d 2.33( 51.52%) -0.0000 -0.0002 0.2651 0.3863 -0.0393 -0.0063 -0.0668 -0.1524 -0.0864 0.0059 -0.0217 0.2098 -0.4099 0.0031 0.0412 0.1175 -0.0233 0.1096 -0.2475 -0.1269 0.0183 0.0516 0.0431 0.1926 -0.5181 0.2864 -0.1827 114. (0.00017) RY*( 9) C 4 s( 16.75%)p 1.20( 20.05%)d 3.77( 63.19%) 0.0000 0.0017 0.0471 0.4066 -0.0043 0.0201 -0.0299 0.1066 0.4034 -0.0042 -0.0103 -0.0224 -0.0929 -0.0097 0.0387 -0.0819 -0.0868 -0.5388 -0.0538 0.4031 -0.3070 -0.0399 0.0173 0.0451 -0.0721 -0.2494 0.1032 115. (0.00012) RY*(10) C 4 s( 0.49%)p49.03( 23.95%)d99.99( 75.56%) -0.0000 0.0002 0.0697 -0.0001 0.0056 -0.0020 0.0216 0.0600 -0.0166 0.0001 -0.0009 0.1638 -0.0453 0.0138 -0.0691 -0.4430 -0.0710 0.1895 -0.0271 0.5536 0.5120 0.3467 0.0585 -0.1361 -0.0674 -0.0427 -0.0424 116. (0.00009) RY*(11) C 4 s( 1.33%)p43.66( 57.96%)d30.67( 40.71%) 117. (0.00006) RY*(12) C 4 s( 4.67%)p12.85( 59.94%)d 7.59( 35.39%) 118. (0.00006) RY*(13) C 4 s( 24.31%)p 1.86( 45.18%)d 1.25( 30.51%) 119. (0.00002) RY*(14) C 4 s( 1.65%)p33.47( 55.06%)d26.32( 43.30%) 120. (0.00002) RY*(15) C 4 s( 3.29%)p 3.35( 11.03%)d26.00( 85.68%) 121. (0.00002) RY*(16) C 4 s( 6.93%)p 1.73( 11.99%)d11.70( 81.08%) 122. (0.00002) RY*(17) C 4 s( 1.83%)p26.44( 48.27%)d27.34( 49.91%) 123. (0.00000) RY*(18) C 4 s( 0.81%)p15.73( 12.67%)d99.99( 86.52%) 124. (0.00000) RY*(19) C 4 s( 95.72%)p 0.01( 1.43%)d 0.03( 2.85%) 125. (0.00001) RY*(20) C 4 s( 28.23%)p 2.20( 62.17%)d 0.34( 9.60%) 126. (0.00000) RY*(21) C 4 s( 0.82%)p99.99( 93.45%)d 6.99( 5.73%) 127. (0.00000) RY*(22) C 4 s( 0.56%)p 3.87( 2.15%)d99.99( 97.29%) 128. (0.01927) RY*( 1) C 5 s( 8.01%)p11.45( 91.75%)d 0.03( 0.24%) -0.0000 0.0160 0.2813 -0.0243 -0.0120 -0.0147 -0.1354 -0.0169 -0.0118 0.0718 0.9288 -0.0128 -0.0272 -0.0152 -0.1718 0.0008 0.0047 -0.0364 0.0077 0.0084 -0.0002 -0.0019 -0.0099 0.0181 -0.0130 -0.0109 -0.0154 129. (0.00521) RY*( 2) C 5 s( 8.40%)p 8.97( 75.39%)d 1.93( 16.21%) 0.0000 0.0243 0.2846 0.0495 0.0013 0.0120 0.8581 0.1073 -0.0104 -0.0056 0.0623 0.0309 -0.0269 0.0008 0.0101 0.0073 0.0083 0.3681 -0.0597 -0.0786 0.0071 0.0055 0.0094 -0.1147 -0.0252 0.0484 0.0225 130. (0.00258) RY*( 3) C 5 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 -0.0000 0.0024 0.0031 0.0038 -0.0005 0.0037 0.0180 0.0125 -0.0060 -0.0142 0.0514 0.0141 -0.0384 -0.0799 0.2535 0.1408 -0.1297 -0.0249 -0.4097 -0.1071 0.7671 0.1420 -0.1322 -0.0190 -0.2803 -0.0511 131. (0.00237) RY*( 4) C 5 s( 3.21%)p 5.84( 18.72%)d24.35( 78.08%) 0.0000 0.0055 0.1656 -0.0630 -0.0254 -0.0308 0.3407 -0.2375 0.1033 0.0008 -0.0427 0.0245 -0.0015 0.0019 -0.0205 -0.0157 -0.0005 -0.8348 0.0598 0.1585 -0.0106 -0.1142 -0.0157 -0.1842 -0.0153 -0.0822 -0.0281 132. (0.00109) RY*( 5) C 5 s( 5.44%)p 9.60( 52.19%)d 7.80( 42.37%) -0.0000 -0.0052 0.2190 0.0796 0.0030 0.0103 -0.1197 0.0149 -0.0485 -0.0081 0.0443 -0.1677 0.0912 -0.0305 0.6373 -0.1600 0.1837 0.0640 0.0297 0.4412 0.0470 0.3005 0.0785 -0.3248 -0.0178 0.0389 0.1346 133. (0.00092) RY*( 6) C 5 s( 6.19%)p 3.29( 20.36%)d11.86( 73.45%) -0.0000 0.0078 0.2221 -0.1120 -0.0031 0.0020 0.0755 0.0325 -0.0676 0.0258 -0.0536 0.2560 -0.2402 -0.0131 0.1854 -0.1376 0.1096 -0.0875 -0.0370 0.1884 0.0078 0.2183 0.0081 0.7941 -0.0173 -0.0752 -0.0757 134. (0.00065) RY*( 7) C 5 s( 61.89%)p 0.49( 30.37%)d 0.12( 7.73%) -0.0000 -0.0097 0.7749 -0.1350 -0.0098 0.0246 -0.2739 0.2661 -0.1642 0.0141 -0.2992 -0.1012 -0.0190 0.0081 -0.1359 0.0705 -0.0810 -0.0447 -0.0055 -0.2066 -0.0005 -0.1218 -0.0147 -0.0815 0.0065 0.0745 0.0729 135. (0.00032) RY*( 8) C 5 s( 19.20%)p 3.27( 62.72%)d 0.94( 18.07%) -0.0000 -0.0038 -0.1711 0.4034 -0.0066 -0.0027 0.0117 0.6626 -0.1336 0.0055 0.0710 0.3545 -0.1732 0.0004 -0.0106 -0.0909 0.0336 -0.2602 0.0311 -0.0109 -0.0431 -0.0137 0.0770 -0.0947 0.0655 0.1773 0.2435 136. (0.00018) RY*( 9) C 5 s( 1.75%)p36.72( 64.39%)d19.31( 33.86%) -0.0000 0.0008 0.0476 0.1233 -0.0078 0.0014 -0.0141 -0.0832 -0.0502 -0.0003 -0.0421 0.1741 -0.0373 -0.0140 -0.1583 0.7524 -0.0965 0.0630 0.0471 0.4338 0.3395 0.0692 0.0479 0.0180 0.0188 0.0914 0.1133 137. (0.00012) RY*(10) C 5 s( 15.11%)p 2.13( 32.19%)d 3.49( 52.70%) -0.0000 0.0033 0.0834 0.3796 -0.0009 0.0032 -0.0090 -0.4884 -0.1556 0.0051 0.0234 0.0023 0.0497 0.0015 0.2066 0.1154 -0.0027 -0.0560 -0.1170 -0.3266 -0.2470 -0.0647 0.1472 0.1824 0.1267 0.3545 0.3764 138. (0.00010) RY*(11) C 5 s( 54.34%)p 0.39( 21.11%)d 0.45( 24.55%) 139. (0.00005) RY*(12) C 5 s( 8.77%)p 7.19( 63.09%)d 3.21( 28.14%) 140. (0.00004) RY*(13) C 5 s( 2.18%)p31.46( 68.65%)d13.37( 29.17%) 141. (0.00001) RY*(14) C 5 s( 0.38%)p13.28( 5.09%)d99.99( 94.52%) 142. (0.00000) RY*(15) C 5 s( 4.55%)p19.99( 91.00%)d 0.98( 4.45%) 143. (0.00001) RY*(16) C 5 s( 0.39%)p15.52( 6.07%)d99.99( 93.54%) 144. (0.00001) RY*(17) C 5 s( 6.99%)p11.81( 82.58%)d 1.49( 10.43%) 145. (0.00000) RY*(18) C 5 s( 1.97%)p 0.38( 0.76%)d49.26( 97.27%) 146. (0.00001) RY*(19) C 5 s( 37.84%)p 0.13( 5.06%)d 1.51( 57.10%) 147. (0.00001) RY*(20) C 5 s( 2.19%)p 1.05( 2.31%)d43.56( 95.50%) 148. (0.00001) RY*(21) C 5 s( 0.32%)p99.99( 96.35%)d10.27( 3.33%) 149. (0.00000) RY*(22) C 5 s( 50.81%)p 0.02( 0.79%)d 0.95( 48.40%) 150. (0.00479) RY*( 1) O 6 s( 32.82%)p 1.91( 62.53%)d 0.14( 4.65%) 0.0000 0.0056 0.5728 -0.0057 0.0025 0.0131 0.3058 0.1090 -0.0069 0.0173 -0.7063 0.0670 -0.0379 -0.0029 0.1202 -0.0051 0.0067 0.0694 0.0321 -0.0167 -0.0071 0.0012 -0.0116 -0.1599 -0.0788 0.0912 0.0085 151. (0.00272) RY*( 2) O 6 s( 0.04%)p99.99( 95.70%)d99.99( 4.26%) 0.0000 0.0005 0.0172 0.0086 -0.0003 0.0022 0.0570 0.0116 -0.0015 -0.0006 -0.1069 0.0934 -0.0079 -0.0020 -0.9001 0.3509 -0.0049 0.0069 0.0066 0.0971 0.0235 0.1645 0.0323 -0.0373 0.0028 -0.0534 -0.0141 152. (0.00170) RY*( 3) O 6 s( 11.79%)p 7.33( 86.43%)d 0.15( 1.78%) 0.0000 0.0057 0.3293 0.0968 -0.0019 0.0116 0.6452 0.2253 -0.0587 0.0011 0.5870 0.1846 -0.0453 0.0006 -0.0406 -0.1061 0.0107 0.0386 0.0663 0.0062 -0.0186 -0.0223 0.0111 -0.0032 0.0983 -0.0336 -0.0109 153. (0.00110) RY*( 4) O 6 s( 40.95%)p 1.05( 43.05%)d 0.39( 15.99%) 0.0000 -0.0050 0.6168 -0.1701 -0.0140 0.0005 -0.5660 0.1278 0.0885 0.0155 0.2065 0.1347 -0.1374 -0.0037 -0.0522 -0.0493 0.0309 -0.0981 0.1080 0.0430 -0.0286 0.0530 -0.0115 0.3523 -0.0828 -0.0432 0.0133 154. (0.00066) RY*( 5) O 6 s( 17.06%)p 4.15( 70.71%)d 0.72( 12.23%) -0.0000 -0.0114 0.2725 0.3099 -0.0107 -0.0111 0.0590 -0.2928 -0.2023 0.0075 0.0691 -0.7217 0.0500 -0.0022 0.0074 0.2203 -0.0088 0.1673 0.0290 -0.0388 -0.0056 -0.0140 0.0050 0.2337 0.0069 -0.1925 -0.0065 155. (0.00056) RY*( 6) O 6 s( 3.57%)p22.18( 79.10%)d 4.86( 17.33%) -0.0000 0.0099 0.1681 -0.0845 0.0129 -0.0279 -0.0348 -0.7841 -0.0467 -0.0004 0.0895 0.3149 0.0741 -0.0009 -0.0672 -0.2340 -0.0078 0.3718 -0.0408 0.0040 -0.0355 0.0424 -0.0034 -0.1543 0.0507 0.0627 0.0025 156. (0.00027) RY*( 7) O 6 s( 3.23%)p24.27( 78.37%)d 5.70( 18.41%) 0.0000 0.0006 0.0136 0.1792 -0.0034 0.0119 -0.0590 0.0895 -0.0554 -0.0015 -0.0599 -0.2953 0.0008 0.0008 -0.2716 -0.7767 0.0333 -0.1740 -0.0849 0.2253 -0.1861 0.1856 -0.0676 -0.1489 0.0038 -0.0034 -0.0020 157. (0.00019) RY*( 8) O 6 s( 12.08%)p 3.09( 37.37%)d 4.19( 50.56%) 0.0000 0.0158 0.1671 0.3041 0.0119 -0.0148 -0.3862 0.2743 -0.2683 -0.0117 0.1502 0.0281 0.1795 0.0017 0.0143 0.1348 -0.0546 0.2101 -0.1242 -0.0821 0.0682 -0.1354 0.0197 -0.6180 0.1622 0.0698 -0.0522 158. (0.00010) RY*( 9) O 6 s( 9.95%)p 2.03( 20.26%)d 7.01( 69.79%) 159. (0.00006) RY*(10) O 6 s( 0.65%)p 9.51( 6.17%)d99.99( 93.18%) 160. (0.00006) RY*(11) O 6 s( 9.58%)p 0.78( 7.52%)d 8.65( 82.90%) 161. (0.00004) RY*(12) O 6 s( 16.76%)p 1.44( 24.16%)d 3.53( 59.08%) 162. (0.00003) RY*(13) O 6 s( 3.76%)p 9.40( 35.40%)d16.16( 60.83%) 163. (0.00000) RY*(14) O 6 s( 0.58%)p 8.39( 4.89%)d99.99( 94.53%) 164. (0.00000) RY*(15) O 6 s( 99.71%)p 0.00( 0.11%)d 0.00( 0.18%) 165. (0.00000) RY*(16) O 6 s( 14.11%)p 5.73( 80.87%)d 0.36( 5.02%) 166. (0.00000) RY*(17) O 6 s( 1.49%)p 8.11( 12.05%)d58.18( 86.46%) 167. (0.00000) RY*(18) O 6 s( 0.51%)p 1.71( 0.87%)d99.99( 98.62%) 168. (0.00000) RY*(19) O 6 s( 0.04%)p99.99( 98.24%)d46.86( 1.73%) 169. (0.00000) RY*(20) O 6 s( 0.17%)p29.96( 5.17%)d99.99( 94.66%) 170. (0.00001) RY*(21) O 6 s( 20.49%)p 2.50( 51.29%)d 1.38( 28.22%) 171. (0.00000) RY*(22) O 6 s( 0.71%)p 0.59( 0.42%)d99.99( 98.87%) 172. (0.00397) RY*( 1) C 7 s( 28.88%)p 2.25( 64.93%)d 0.21( 6.19%) -0.0000 0.0003 0.5359 -0.0398 -0.0007 -0.0139 -0.6866 0.0324 0.0693 -0.0344 0.3979 0.0600 -0.0182 0.0072 -0.0901 -0.0167 -0.0009 0.0214 0.0421 -0.0081 -0.0106 -0.0152 -0.0004 -0.2227 -0.0038 0.0982 -0.0015 173. (0.00194) RY*( 2) C 7 s( 28.08%)p 2.06( 57.72%)d 0.51( 14.19%) -0.0000 0.0141 0.5246 0.0718 -0.0169 -0.0161 0.0655 0.1161 0.0062 -0.0479 -0.7015 0.0986 0.1886 0.0098 0.1319 -0.0183 -0.0398 0.2237 -0.1029 -0.0532 0.0258 0.0326 -0.0397 -0.1399 0.0677 0.1783 -0.1385 174. (0.00181) RY*( 3) C 7 s( 0.02%)p99.99( 74.26%)d99.99( 25.72%) -0.0000 -0.0003 -0.0069 0.0121 0.0023 -0.0001 0.0144 -0.0133 0.0022 0.0069 -0.1518 -0.0410 -0.0549 0.0328 -0.7877 -0.1649 -0.2561 -0.0572 0.0268 -0.2511 0.1081 -0.3443 -0.1852 0.0699 0.0370 0.1222 0.0667 175. (0.00108) RY*( 4) C 7 s( 7.50%)p 6.73( 50.45%)d 5.61( 42.05%) -0.0000 -0.0056 0.2589 0.0872 0.0190 0.0038 0.5266 -0.1655 -0.0336 -0.0247 0.3559 -0.1883 0.1709 0.0044 -0.0612 0.0457 -0.0302 -0.1025 0.1039 0.0196 -0.0198 0.0964 -0.1312 -0.2675 -0.3249 0.3995 -0.1877 176. (0.00079) RY*( 5) C 7 s( 3.02%)p14.06( 42.48%)d18.03( 54.50%) 0.0000 0.0028 0.1655 -0.0531 0.0004 0.0464 0.1494 0.4785 -0.2603 0.0005 0.2742 -0.0714 0.0115 0.0002 -0.1267 0.0839 -0.0098 0.5609 -0.1028 0.0154 0.0250 0.0837 -0.0259 0.4475 -0.0626 -0.0638 -0.0550 177. (0.00068) RY*( 6) C 7 s( 0.11%)p99.99( 41.13%)d99.99( 58.77%) 0.0000 0.0006 0.0318 0.0061 0.0015 0.0073 0.0280 0.0670 -0.0380 0.0005 0.1225 -0.1154 -0.0006 0.0028 0.3582 -0.4978 -0.0040 -0.0580 -0.0436 -0.7372 -0.1476 -0.0651 -0.0620 0.0941 0.0064 0.0070 0.0090 178. (0.00033) RY*( 7) C 7 s( 39.61%)p 1.08( 42.64%)d 0.45( 17.75%) -0.0000 -0.0018 0.0328 0.6285 -0.0057 -0.0054 0.0048 0.1982 -0.5017 0.0057 0.0803 0.1648 0.3065 -0.0009 -0.0150 -0.0506 -0.0708 -0.2608 0.0143 0.0787 -0.0256 -0.1115 0.0749 -0.1180 0.1041 -0.2174 0.1114 179. (0.00015) RY*( 8) C 7 s( 22.07%)p 1.33( 29.29%)d 2.20( 48.64%) -0.0000 0.0034 0.3811 -0.2745 -0.0117 -0.0044 0.1167 0.1203 0.0099 -0.0085 -0.0397 -0.4971 0.0887 0.0021 0.0123 0.0860 -0.0237 -0.5125 0.0014 0.1196 -0.0086 -0.0167 0.1188 0.2766 0.2569 -0.1613 0.1626 180. (0.00015) RY*( 9) C 7 s( 0.45%)p76.15( 34.07%)d99.99( 65.48%) 0.0000 -0.0005 -0.0251 0.0620 -0.0011 0.0014 -0.0235 0.0502 -0.0277 -0.0025 0.0007 0.0117 -0.0009 -0.0119 -0.0303 0.5713 0.0963 -0.0968 0.1158 -0.5254 0.4943 0.2882 -0.0793 -0.0785 0.0916 -0.0877 -0.0086 181. (0.00008) RY*(10) C 7 s( 17.98%)p 3.26( 58.57%)d 1.30( 23.45%) 182. (0.00003) RY*(11) C 7 s( 5.60%)p 9.78( 54.77%)d 7.07( 39.63%) 183. (0.00000) RY*(12) C 7 s( 0.13%)p99.99( 98.93%)d 7.12( 0.94%) 184. (0.00000) RY*(13) C 7 s( 12.06%)p 6.85( 82.58%)d 0.44( 5.36%) 185. (0.00000) RY*(14) C 7 s( 0.12%)p51.58( 6.38%)d99.99( 93.50%) 186. (0.00000) RY*(15) C 7 s( 31.19%)p 1.17( 36.45%)d 1.04( 32.36%) 187. (0.00001) RY*(16) C 7 s( 0.07%)p99.99( 26.63%)d99.99( 73.31%) 188. (0.00001) RY*(17) C 7 s( 0.10%)p99.99( 21.83%)d99.99( 78.07%) 189. (0.00000) RY*(18) C 7 s( 0.25%)p32.96( 8.08%)d99.99( 91.67%) 190. (0.00001) RY*(19) C 7 s( 3.55%)p14.19( 50.36%)d12.99( 46.09%) 191. (0.00000) RY*(20) C 7 s( 96.82%)p 0.03( 2.68%)d 0.01( 0.49%) 192. (0.00000) RY*(21) C 7 s( 1.85%)p 7.20( 13.31%)d45.91( 84.84%) 193. (0.00000) RY*(22) C 7 s( 0.26%)p12.55( 3.24%)d99.99( 96.50%) 194. (0.00226) RY*( 1) C 8 s( 10.01%)p 8.62( 86.25%)d 0.37( 3.74%) -0.0000 -0.0004 0.3163 0.0069 -0.0007 -0.0066 -0.8167 0.0022 0.0481 0.0148 -0.4079 -0.1379 -0.0360 -0.0030 0.0739 0.0255 0.0075 0.0557 -0.0680 -0.0108 0.0113 -0.0050 -0.0110 0.0045 -0.1597 -0.0143 0.0599 195. (0.00072) RY*( 2) C 8 s( 0.00%)p 1.00( 80.04%)d 0.25( 19.96%) -0.0000 -0.0000 0.0027 0.0061 -0.0001 0.0000 -0.0077 -0.0009 0.0026 -0.0047 0.1726 0.0347 0.0182 -0.0239 0.8473 0.1948 0.1122 0.0247 0.0292 0.1158 0.1379 -0.3455 -0.1483 0.0699 0.0306 0.1243 0.0554 196. (0.00047) RY*( 3) C 8 s( 33.34%)p 1.90( 63.26%)d 0.10( 3.40%) -0.0000 -0.0024 0.3582 0.4527 -0.0130 -0.0146 -0.1180 -0.0403 0.3219 0.0145 0.5827 -0.1876 -0.3405 -0.0027 -0.1256 0.0404 0.0700 -0.0772 0.0779 0.0097 -0.0139 0.0001 -0.0087 -0.1198 0.0445 0.0513 -0.0514 197. (0.00022) RY*( 4) C 8 s( 41.44%)p 1.22( 50.51%)d 0.19( 8.05%) 0.0000 0.0041 -0.0841 0.6381 0.0113 0.0215 0.3242 0.0321 0.0398 -0.0125 -0.5570 -0.2451 -0.1056 0.0028 0.1099 0.0528 0.0195 -0.1740 0.0338 0.0349 -0.0096 -0.0538 0.0015 -0.1466 -0.1148 -0.0675 0.0754 198. (0.00011) RY*( 5) C 8 s( 0.29%)p99.99( 39.96%)d99.99( 59.75%) -0.0000 0.0006 -0.0150 0.0513 0.0074 -0.0036 -0.0061 0.0391 -0.0133 -0.0019 -0.0385 0.0996 0.0362 -0.0087 -0.2829 0.5512 -0.0344 -0.0128 0.0653 -0.5029 0.4739 -0.2320 -0.2057 0.1004 0.0404 0.0546 0.0696 199. (0.00012) RY*( 6) C 8 s( 21.49%)p 0.94( 20.21%)d 2.71( 58.30%) -0.0000 0.0037 -0.2732 0.3738 0.0226 -0.0249 -0.1123 0.2877 0.0523 -0.0025 0.1381 -0.1262 0.2526 0.0015 0.0090 -0.0468 -0.0478 0.6441 -0.2363 -0.0587 -0.0160 0.0262 0.0363 0.2473 0.0975 -0.1858 -0.0381 200. (0.00003) RY*( 7) C 8 s( 6.15%)p 3.64( 22.36%)d11.63( 71.50%) 201. (0.00000) RY*( 8) C 8 s( 8.30%)p10.26( 85.14%)d 0.79( 6.56%) 202. (0.00001) RY*( 9) C 8 s( 12.63%)p 3.95( 49.87%)d 2.97( 37.50%) 203. (0.00000) RY*(10) C 8 s( 47.87%)p 1.02( 48.78%)d 0.07( 3.36%) 204. (0.00001) RY*(11) C 8 s( 6.28%)p11.97( 75.17%)d 2.95( 18.55%) 205. (0.00000) RY*(12) C 8 s( 0.25%)p99.99( 99.51%)d 0.98( 0.24%) 206. (0.00000) RY*(13) C 8 s( 8.40%)p 9.96( 83.59%)d 0.95( 8.02%) 207. (0.00000) RY*(14) C 8 s( 1.38%)p 3.45( 4.78%)d67.79( 93.84%) 208. (0.00001) RY*(15) C 8 s( 0.20%)p99.99( 37.81%)d99.99( 62.00%) 209. (0.00000) RY*(16) C 8 s( 0.11%)p99.99( 22.54%)d99.99( 77.34%) 210. (0.00001) RY*(17) C 8 s( 0.00%)p 1.00( 15.14%)d 5.60( 84.86%) 211. (0.00001) RY*(18) C 8 s( 0.07%)p43.71( 3.13%)d99.99( 96.80%) 212. (0.00000) RY*(19) C 8 s( 99.78%)p 0.00( 0.08%)d 0.00( 0.14%) 213. (0.00000) RY*(20) C 8 s( 0.11%)p61.52( 6.54%)d99.99( 93.35%) 214. (0.00001) RY*(21) C 8 s( 1.72%)p 1.92( 3.30%)d55.30( 94.98%) 215. (0.00000) RY*(22) C 8 s( 0.13%)p19.65( 2.50%)d99.99( 97.37%) 216. (0.00054) RY*( 1) H 9 s( 91.19%)p 0.10( 8.81%) -0.0038 0.9547 0.0192 -0.2777 0.1028 -0.0210 217. (0.00015) RY*( 2) H 9 s( 40.67%)p 1.46( 59.33%) 0.0008 -0.1507 0.6197 -0.1937 0.7311 -0.1457 218. (0.00010) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0020 0.0070 -0.1951 -0.9808 219. (0.00006) RY*( 4) H 9 s( 61.63%)p 0.62( 38.37%) 220. (0.00001) RY*( 5) H 9 s( 6.54%)p14.30( 93.46%) 221. (0.00097) RY*( 1) H 10 s( 98.35%)p 0.02( 1.65%) -0.0029 0.9917 0.0006 -0.0750 0.0775 -0.0695 222. (0.00019) RY*( 2) H 10 s( 76.27%)p 0.31( 23.73%) 0.0018 -0.0091 0.8733 -0.0322 0.3662 0.3197 223. (0.00011) RY*( 3) H 10 s( 0.55%)p99.99( 99.45%) -0.0004 0.0718 -0.0179 0.9921 0.0876 0.0503 224. (0.00007) RY*( 4) H 10 s( 21.43%)p 3.67( 78.57%) 225. (0.00004) RY*( 5) H 10 s( 3.43%)p28.16( 96.57%) 226. (0.00096) RY*( 1) H 11 s( 98.30%)p 0.02( 1.70%) -0.0029 0.9914 0.0001 -0.0766 0.1002 0.0335 227. (0.00019) RY*( 2) H 11 s( 75.81%)p 0.32( 24.19%) 0.0021 -0.0060 0.8707 -0.0119 0.1997 -0.4493 228. (0.00011) RY*( 3) H 11 s( 0.61%)p99.99( 99.39%) -0.0005 0.0729 -0.0280 0.9937 0.0574 -0.0562 229. (0.00007) RY*( 4) H 11 s( 20.57%)p 3.86( 79.43%) 230. (0.00004) RY*( 5) H 11 s( 4.74%)p20.12( 95.26%) 231. (0.00130) RY*( 1) H 12 s( 97.46%)p 0.03( 2.54%) -0.0043 0.9871 0.0120 0.1399 -0.0648 0.0402 232. (0.00030) RY*( 2) H 12 s( 70.43%)p 0.42( 29.57%) -0.0000 -0.0806 0.8353 0.3735 -0.3637 -0.1549 233. (0.00007) RY*( 3) H 12 s( 20.44%)p 3.89( 79.56%) 234. (0.00008) RY*( 4) H 12 s( 6.23%)p15.05( 93.77%) 235. (0.00004) RY*( 5) H 12 s( 5.48%)p17.25( 94.52%) 236. (0.00129) RY*( 1) H 13 s( 97.41%)p 0.03( 2.59%) -0.0042 0.9869 0.0126 0.1437 -0.0719 -0.0100 237. (0.00030) RY*( 2) H 13 s( 70.02%)p 0.43( 29.98%) 0.0000 -0.0830 0.8327 0.3806 -0.2714 0.2850 238. (0.00008) RY*( 3) H 13 s( 21.19%)p 3.72( 78.81%) 239. (0.00007) RY*( 4) H 13 s( 4.39%)p21.77( 95.61%) 240. (0.00004) RY*( 5) H 13 s( 7.02%)p13.24( 92.98%) 241. (0.00248) RY*( 1) O 14 s( 8.33%)p10.71( 89.19%)d 0.30( 2.48%) -0.0000 0.0003 0.2882 0.0138 0.0011 0.0149 -0.9358 -0.0245 0.0005 -0.0021 -0.0796 -0.0541 -0.0343 0.0014 -0.0688 0.0143 0.0045 0.0525 -0.1378 0.0106 0.0210 0.0153 -0.0184 0.0293 -0.0314 0.0052 -0.0075 242. (0.00137) RY*( 2) O 14 s( 0.06%)p99.99( 96.02%)d70.31( 3.92%) -0.0000 0.0001 0.0188 -0.0143 0.0008 0.0009 -0.0770 0.0065 0.0017 0.0007 0.1427 0.0166 0.0035 0.0005 0.9565 0.1362 -0.0132 0.0067 -0.0134 -0.0601 0.0219 -0.0999 0.1410 -0.0011 -0.0244 0.0447 -0.0494 243. (0.00055) RY*( 3) O 14 s( 27.68%)p 2.48( 68.55%)d 0.14( 3.77%) -0.0000 -0.0025 0.4202 0.3166 -0.0046 -0.0057 0.0954 -0.2537 0.0204 0.0006 0.7504 -0.1027 -0.1608 -0.0010 -0.1034 -0.0030 0.0379 -0.0959 0.0107 -0.0171 0.0087 0.0051 0.0067 0.1635 -0.0299 -0.0169 0.0024 244. (0.00028) RY*( 4) O 14 s( 48.10%)p 0.69( 33.43%)d 0.38( 18.47%) -0.0000 -0.0034 0.6898 0.0720 0.0022 0.0205 0.2839 0.0375 0.0184 0.0182 -0.3935 -0.2972 -0.0117 -0.0041 0.0551 0.0697 -0.0024 0.3560 -0.0670 -0.0618 0.0080 -0.0665 -0.0091 -0.1839 -0.0271 -0.1025 0.0050 245. (0.00018) RY*( 5) O 14 s( 6.62%)p 2.24( 14.83%)d11.86( 78.54%) -0.0000 -0.0072 0.2057 -0.1542 0.0080 -0.0406 -0.0286 0.2468 -0.0909 0.0269 -0.0240 -0.2704 -0.0179 -0.0054 0.0079 -0.0399 0.0163 -0.7414 0.3183 0.0472 -0.0424 -0.0796 -0.0112 -0.3476 -0.0251 -0.0107 -0.0489 246. (0.00013) RY*( 6) O 14 s( 0.01%)p99.99( 9.99%)d99.99( 90.00%) 0.0000 -0.0002 0.0059 0.0082 -0.0038 0.0046 -0.0125 -0.0168 0.0175 -0.0026 -0.0386 0.0629 0.0695 -0.0110 -0.0537 -0.2907 0.0368 -0.0857 -0.0089 -0.8986 0.2068 -0.1479 0.1269 0.0305 -0.0221 0.0387 -0.0374 247. (0.00013) RY*( 7) O 14 s( 4.57%)p 6.60( 30.16%)d14.29( 65.27%) 0.0000 0.0224 0.0590 0.2038 0.0123 -0.0117 0.0650 0.1739 -0.0392 -0.0618 -0.3407 -0.1104 -0.3516 0.0104 0.0714 0.0124 0.0658 -0.2494 0.0498 -0.0002 0.0016 0.1775 0.0232 0.7278 -0.0109 0.1595 0.0286 248. (0.00007) RY*( 8) O 14 s( 4.67%)p17.58( 82.10%)d 2.83( 13.23%) 249. (0.00003) RY*( 9) O 14 s( 0.20%)p99.99( 69.60%)d99.99( 30.20%) 250. (0.00003) RY*(10) O 14 s( 12.79%)p 6.37( 81.50%)d 0.45( 5.71%) 251. (0.00003) RY*(11) O 14 s( 5.32%)p 2.99( 15.91%)d14.80( 78.77%) 252. (0.00000) RY*(12) O 14 s( 0.05%)p99.99( 99.27%)d15.04( 0.68%) 253. (0.00000) RY*(13) O 14 s( 99.86%)p 0.00( 0.10%)d 0.00( 0.04%) 254. (0.00000) RY*(14) O 14 s( 0.02%)p91.24( 1.70%)d99.99( 98.28%) 255. (0.00000) RY*(15) O 14 s( 4.04%)p19.12( 77.24%)d 4.63( 18.72%) 256. (0.00000) RY*(16) O 14 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 257. (0.00000) RY*(17) O 14 s( 0.15%)p95.72( 14.44%)d99.99( 85.41%) 258. (0.00000) RY*(18) O 14 s( 0.15%)p69.50( 10.22%)d99.99( 89.63%) 259. (0.00000) RY*(19) O 14 s( 0.04%)p99.99( 98.82%)d26.76( 1.14%) 260. (0.00000) RY*(20) O 14 s( 0.16%)p 5.16( 0.80%)d99.99( 99.04%) 261. (0.00000) RY*(21) O 14 s( 76.94%)p 0.07( 5.09%)d 0.23( 17.97%) 262. (0.00000) RY*(22) O 14 s( 0.28%)p 7.98( 2.27%)d99.99( 97.45%) 263. (0.00115) RY*( 1) H 15 s( 97.93%)p 0.02( 2.07%) -0.0036 0.9896 0.0027 -0.0582 0.0922 -0.0940 264. (0.00025) RY*( 2) H 15 s( 61.46%)p 0.63( 38.54%) -0.0011 -0.0231 0.7836 -0.3728 0.3489 0.3531 265. (0.00012) RY*( 3) H 15 s( 6.57%)p14.21( 93.43%) 0.0009 0.0425 0.2528 0.9175 0.2658 0.1475 266. (0.00007) RY*( 4) H 15 s( 31.88%)p 2.14( 68.12%) 267. (0.00004) RY*( 5) H 15 s( 2.18%)p44.88( 97.82%) 268. (0.00130) RY*( 1) H 16 s( 98.81%)p 0.01( 1.19%) -0.0033 0.9940 -0.0017 0.0470 0.0743 0.0646 269. (0.00024) RY*( 2) H 16 s( 42.36%)p 1.36( 57.64%) -0.0016 0.0174 0.6506 -0.6253 0.3697 -0.2209 270. (0.00016) RY*( 3) H 16 s( 30.93%)p 2.23( 69.07%) 0.0038 -0.0153 0.5560 0.7444 0.0640 -0.3639 271. (0.00009) RY*( 4) H 16 s( 21.42%)p 3.67( 78.58%) 272. (0.00004) RY*( 5) H 16 s( 6.50%)p14.38( 93.50%) 273. (0.00119) RY*( 1) H 17 s( 98.43%)p 0.02( 1.57%) -0.0038 0.9921 0.0009 -0.0364 -0.1032 0.0614 274. (0.00019) RY*( 2) H 17 s( 6.01%)p15.64( 93.99%) -0.0011 0.0198 0.2444 0.9132 -0.2521 -0.2060 275. (0.00017) RY*( 3) H 17 s( 43.56%)p 1.30( 56.44%) -0.0009 -0.0319 0.6592 -0.4004 -0.4353 -0.4633 276. (0.00007) RY*( 4) H 17 s( 43.69%)p 1.29( 56.31%) 277. (0.00004) RY*( 5) H 17 s( 8.34%)p10.99( 91.66%) 278. (0.00108) RY*( 1) H 18 s( 97.49%)p 0.03( 2.51%) -0.0039 0.9873 0.0021 0.0648 -0.0834 -0.1182 279. (0.00018) RY*( 2) H 18 s( 32.57%)p 2.07( 67.43%) -0.0001 -0.0361 0.5696 0.6049 -0.4337 0.3468 280. (0.00015) RY*( 3) H 18 s( 12.68%)p 6.89( 87.32%) -0.0027 0.0234 0.3553 -0.7737 -0.5062 0.1354 281. (0.00006) RY*( 4) H 18 s( 54.54%)p 0.83( 45.46%) 282. (0.00003) RY*( 5) H 18 s( 2.75%)p35.41( 97.25%) 283. (0.00513) RY*( 1) O 19 s( 1.36%)p71.52( 97.36%)d 0.94( 1.28%) -0.0000 0.0001 0.1125 -0.0308 0.0018 0.0177 -0.9829 -0.0012 0.0115 0.0039 0.0000 -0.0008 0.0016 0.0001 0.0838 0.0027 0.0013 0.0384 0.0994 0.0195 0.0249 0.0071 -0.0091 0.0111 0.0039 -0.0140 -0.0003 284. (0.00073) RY*( 2) O 19 s( 61.04%)p 0.58( 35.19%)d 0.06( 3.77%) -0.0000 -0.0016 0.7758 -0.0917 -0.0066 0.0087 0.0913 0.0273 0.0056 0.0043 -0.5000 -0.2902 -0.0678 0.0022 0.0160 -0.0563 -0.0219 -0.1644 0.0287 -0.0177 -0.0004 0.0223 -0.0442 0.0663 0.0291 -0.0403 0.0159 285. (0.00073) RY*( 3) O 19 s( 0.37%)p99.99( 94.71%)d13.19( 4.91%) 0.0000 0.0003 0.0580 0.0190 -0.0010 0.0017 -0.0752 0.0336 0.0051 0.0044 0.1044 -0.0443 0.0230 -0.0063 -0.9473 -0.1708 0.0170 -0.0307 0.0181 -0.0868 0.0225 -0.0923 0.1136 0.0555 0.0250 -0.0952 0.0750 286. (0.00028) RY*( 4) O 19 s( 16.74%)p 3.34( 55.83%)d 1.64( 27.43%) -0.0000 0.0095 0.3294 -0.2423 0.0089 0.0270 0.0543 0.0649 0.0237 0.0206 0.7280 0.0388 -0.0354 0.0050 0.1285 -0.0045 -0.0126 -0.4644 0.1688 -0.1322 0.0489 -0.0492 0.0076 0.0723 0.0163 0.0475 -0.0038 287. (0.00012) RY*( 5) O 19 s( 10.85%)p 3.69( 40.06%)d 4.52( 49.08%) 0.0000 0.0084 0.2433 0.2209 -0.0218 -0.0297 0.0248 0.3961 -0.1279 0.0244 0.3432 -0.3088 -0.0863 0.0048 0.0559 -0.0236 -0.0323 0.6115 -0.2023 0.0370 -0.0233 -0.1240 -0.0095 0.1217 0.0605 0.2001 -0.0067 288. (0.00009) RY*( 6) O 19 s( 7.79%)p 2.54( 19.76%)d 9.30( 72.45%) 289. (0.00005) RY*( 7) O 19 s( 0.04%)p99.99( 20.06%)d99.99( 79.90%) 290. (0.00005) RY*( 8) O 19 s( 4.17%)p15.10( 62.99%)d 7.87( 32.84%) 291. (0.00001) RY*( 9) O 19 s( 4.26%)p19.25( 81.98%)d 3.23( 13.76%) 292. (0.00001) RY*(10) O 19 s( 0.64%)p99.99( 83.82%)d24.38( 15.54%) 293. (0.00001) RY*(11) O 19 s( 2.95%)p 3.25( 9.61%)d29.61( 87.44%) 294. (0.00000) RY*(12) O 19 s( 0.13%)p99.99( 97.76%)d16.07( 2.11%) 295. (0.00000) RY*(13) O 19 s( 99.88%)p 0.00( 0.08%)d 0.00( 0.04%) 296. (0.00000) RY*(14) O 19 s( 0.03%)p59.81( 1.87%)d99.99( 98.10%) 297. (0.00000) RY*(15) O 19 s( 79.19%)p 0.12( 9.54%)d 0.14( 11.27%) 298. (0.00000) RY*(16) O 19 s( 0.04%)p18.03( 0.77%)d99.99( 99.19%) 299. (0.00000) RY*(17) O 19 s( 0.55%)p12.75( 7.07%)d99.99( 92.38%) 300. (0.00000) RY*(18) O 19 s( 0.05%)p69.02( 3.73%)d99.99( 96.22%) 301. (0.00001) RY*(19) O 19 s( 9.40%)p 8.36( 78.63%)d 1.27( 11.97%) 302. (0.00000) RY*(20) O 19 s( 0.21%)p 9.12( 1.95%)d99.99( 97.84%) 303. (0.00000) RY*(21) O 19 s( 0.29%)p99.99( 97.34%)d 8.21( 2.37%) 304. (0.00000) RY*(22) O 19 s( 0.04%)p27.14( 1.13%)d99.99( 98.83%) 305. (0.00147) RY*( 1) H 20 s( 98.14%)p 0.02( 1.86%) -0.0026 0.9907 -0.0009 0.1351 -0.0086 -0.0156 306. (0.00012) RY*( 2) H 20 s( 49.28%)p 1.03( 50.72%) 0.0058 -0.0124 0.7018 0.0499 -0.7104 -0.0113 307. (0.00012) RY*( 3) H 20 s( 6.77%)p13.78( 93.23%) 0.0021 -0.0044 0.2601 -0.0560 0.2679 -0.9260 308. (0.00008) RY*( 4) H 20 s( 22.32%)p 3.48( 77.68%) 309. (0.00003) RY*( 5) H 20 s( 23.51%)p 3.25( 76.49%) 310. (0.00084) RY*( 1) H 21 s( 93.40%)p 0.07( 6.60%) -0.0033 0.9664 0.0018 0.1811 -0.0548 -0.1738 311. (0.00012) RY*( 2) H 21 s( 11.61%)p 7.62( 88.39%) 0.0023 -0.1297 0.3150 0.9107 -0.0082 0.2333 312. (0.00012) RY*( 3) H 21 s( 10.97%)p 8.11( 89.03%) -0.0009 -0.0024 0.3312 -0.1541 -0.9230 0.1207 313. (0.00007) RY*( 4) H 21 s( 78.17%)p 0.28( 21.83%) 314. (0.00002) RY*( 5) H 21 s( 5.87%)p16.03( 94.13%) 315. (0.00082) RY*( 1) H 22 s( 96.06%)p 0.04( 3.94%) -0.0035 0.9801 -0.0000 0.0880 -0.1591 0.0798 316. (0.00012) RY*( 2) H 22 s( 4.01%)p23.94( 95.99%) -0.0007 -0.0886 0.1796 0.9747 -0.0502 -0.0862 317. (0.00011) RY*( 3) H 22 s( 18.89%)p 4.29( 81.11%) -0.0001 0.0140 0.4344 -0.1691 -0.4026 -0.7877 318. (0.00007) RY*( 4) H 22 s( 76.71%)p 0.30( 23.29%) 319. (0.00003) RY*( 5) H 22 s( 4.36%)p21.96( 95.64%) 320. (0.05548) BD*( 1) C 1 - C 2 ( 48.84%) 0.6989* C 1 s( 28.33%)p 2.52( 71.52%)d 0.01( 0.15%) -0.0002 -0.5322 0.0087 -0.0045 -0.0002 -0.7118 0.0036 0.0127 0.0026 0.4248 -0.0086 -0.0041 -0.0005 0.1665 -0.0026 -0.0009 0.0002 0.0288 -0.0020 0.0101 -0.0006 -0.0045 -0.0007 -0.0171 0.0016 0.0158 -0.0001 ( 51.16%) -0.7152* C 2 s( 34.48%)p 1.90( 65.48%)d 0.00( 0.04%) -0.0000 -0.5870 -0.0146 0.0018 0.0001 0.6988 -0.0027 -0.0038 -0.0062 -0.3837 -0.0152 0.0105 0.0010 -0.1374 -0.0036 0.0033 0.0005 0.0157 -0.0025 0.0050 -0.0012 -0.0006 0.0005 -0.0082 0.0015 0.0044 -0.0012 321. (0.00424) BD*( 1) C 1 - H 20 ( 38.75%) 0.6225* C 1 s( 24.78%)p 3.03( 75.15%)d 0.00( 0.07%) -0.0001 0.4977 0.0047 -0.0012 0.0003 -0.6984 0.0025 -0.0070 -0.0008 -0.4526 -0.0125 0.0006 0.0001 -0.2423 -0.0052 -0.0005 -0.0005 0.0186 0.0062 0.0092 0.0033 0.0093 0.0010 0.0064 0.0009 -0.0115 -0.0011 ( 61.25%) -0.7826* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0004 0.0120 0.0093 0.0043 322. (0.00542) BD*( 1) C 1 - H 21 ( 39.23%) 0.6264* C 1 s( 23.11%)p 3.32( 76.78%)d 0.00( 0.11%) 0.0001 -0.4807 -0.0030 0.0011 0.0002 0.0609 -0.0155 0.0027 -0.0009 -0.1625 0.0036 -0.0017 0.0004 -0.8588 -0.0018 -0.0018 -0.0012 0.0033 -0.0025 -0.0061 0.0043 -0.0088 -0.0011 0.0003 0.0008 -0.0302 -0.0035 ( 60.77%) -0.7795* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0002 -0.0011 0.0030 0.0142 323. (0.00562) BD*( 1) C 1 - H 22 ( 39.39%) 0.6276* C 1 s( 23.75%)p 3.21( 76.15%)d 0.00( 0.10%) 0.0001 -0.4873 -0.0019 0.0001 0.0002 0.0043 -0.0148 0.0038 -0.0004 -0.7660 0.0011 -0.0025 -0.0000 0.4178 0.0025 -0.0002 0.0013 -0.0052 0.0011 0.0078 -0.0039 0.0222 0.0031 0.0200 0.0031 0.0050 -0.0000 ( 60.61%) -0.7785* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 -0.0007 0.0133 -0.0066 324. (0.06375) BD*( 1) C 2 - C 3 ( 51.88%) 0.7203* C 2 s( 34.81%)p 1.87( 65.15%)d 0.00( 0.04%) 0.0002 0.5897 0.0169 0.0034 0.0012 0.7131 0.0098 -0.0108 -0.0059 0.3710 -0.0024 -0.0074 -0.0009 0.0705 0.0004 -0.0018 0.0001 0.0158 -0.0023 0.0036 0.0002 -0.0016 -0.0017 0.0102 -0.0015 -0.0041 0.0052 ( 48.12%) -0.6937* C 3 s( 27.04%)p 2.69( 72.82%)d 0.00( 0.13%) 0.0001 0.5200 0.0044 -0.0020 0.0001 -0.7210 0.0056 0.0082 0.0047 -0.4509 -0.0052 0.0023 -0.0011 -0.0702 0.0013 -0.0004 -0.0002 0.0278 0.0000 0.0045 0.0003 0.0027 -0.0003 0.0128 0.0008 -0.0193 0.0025 325. (0.01535) BD*( 1) C 2 - O 19 ( 65.94%) 0.8120* C 2 s( 30.75%)p 2.25( 69.13%)d 0.00( 0.12%) -0.0001 -0.5525 0.0480 0.0015 0.0023 0.0175 -0.0090 -0.0007 0.0001 0.8011 -0.0611 -0.0057 0.0029 0.2124 -0.0172 -0.0015 0.0007 -0.0005 0.0007 -0.0003 0.0000 -0.0137 0.0041 0.0289 -0.0034 0.0105 -0.0062 ( 34.06%) -0.5836* O 19 s( 43.36%)p 1.30( 56.15%)d 0.01( 0.49%) -0.0000 -0.6584 0.0104 0.0040 0.0001 -0.0148 -0.0018 0.0001 0.0001 -0.7202 0.0158 -0.0010 0.0015 -0.2060 0.0045 -0.0001 0.0004 -0.0026 -0.0000 -0.0007 -0.0001 -0.0306 -0.0018 0.0576 0.0031 0.0252 0.0017 326. (0.09475) BD*( 2) C 2 - O 19 ( 67.66%) 0.8225* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0044 0.0013 0.0012 0.0005 0.0433 0.0018 -0.0002 0.0006 -0.2595 -0.0083 -0.0047 -0.0031 0.9632 0.0295 0.0173 0.0144 -0.0017 -0.0010 -0.0002 0.0011 -0.0330 -0.0055 -0.0093 -0.0014 -0.0170 -0.0028 ( 32.34%) -0.5687* O 19 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0051 0.0003 -0.0000 0.0000 0.0358 -0.0013 0.0003 -0.0001 -0.2705 0.0042 -0.0009 0.0008 0.9598 -0.0151 0.0035 -0.0027 0.0017 0.0000 0.0028 -0.0001 0.0546 0.0001 0.0168 0.0001 0.0286 0.0000 327. (0.01003) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 28.94%)p 2.45( 70.99%)d 0.00( 0.07%) 0.0002 0.5376 0.0187 -0.0067 -0.0001 0.6916 -0.0036 -0.0098 -0.0014 -0.4783 0.0005 0.0044 -0.0020 -0.0515 -0.0040 0.0009 -0.0001 -0.0197 -0.0037 -0.0033 0.0003 0.0031 -0.0011 0.0052 0.0016 -0.0166 0.0017 ( 50.00%) -0.7071* C 4 s( 29.12%)p 2.43( 70.82%)d 0.00( 0.06%) 0.0001 0.5393 0.0193 -0.0038 -0.0001 -0.6888 0.0051 0.0098 0.0031 0.4792 -0.0045 -0.0057 0.0015 0.0619 -0.0038 0.0000 0.0006 -0.0182 -0.0045 -0.0008 -0.0013 0.0013 0.0008 0.0012 0.0030 -0.0163 0.0015 328. (0.01335) BD*( 1) C 3 - H 17 ( 38.31%) 0.6189* C 3 s( 21.87%)p 3.57( 78.03%)d 0.00( 0.10%) 0.0002 -0.4675 0.0093 -0.0043 0.0001 -0.0144 0.0075 0.0018 0.0010 -0.6138 0.0058 -0.0030 -0.0004 0.6349 0.0107 0.0055 0.0023 0.0006 -0.0002 -0.0071 0.0040 0.0267 0.0027 0.0100 0.0041 -0.0110 -0.0006 ( 61.69%) -0.7855* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0019 -0.0001 0.0001 0.0126 -0.0099 329. (0.01325) BD*( 1) C 3 - H 18 ( 39.15%) 0.6257* C 3 s( 22.19%)p 3.50( 77.71%)d 0.00( 0.10%) 0.0002 -0.4710 0.0093 -0.0051 -0.0002 0.0075 0.0051 -0.0015 -0.0007 -0.4349 0.0080 -0.0036 0.0003 -0.7666 -0.0089 -0.0072 -0.0028 0.0000 0.0005 0.0069 -0.0023 -0.0217 -0.0032 0.0039 0.0036 -0.0201 -0.0026 ( 60.85%) -0.7800* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 -0.0001 -0.0006 0.0095 0.0127 330. (0.05799) BD*( 1) C 4 - C 5 ( 48.92%) 0.6994* C 4 s( 25.71%)p 2.88( 74.13%)d 0.01( 0.16%) -0.0002 -0.5070 -0.0062 0.0015 -0.0004 -0.7195 0.0115 0.0031 0.0033 -0.4703 -0.0084 0.0028 -0.0007 0.0477 -0.0022 0.0003 -0.0002 -0.0305 -0.0010 0.0040 -0.0003 0.0003 0.0014 -0.0146 0.0006 0.0207 -0.0017 ( 51.08%) -0.7147* C 5 s( 38.60%)p 1.59( 61.36%)d 0.00( 0.04%) 0.0002 -0.6208 -0.0245 -0.0036 -0.0016 0.6800 0.0278 -0.0116 -0.0036 0.3836 0.0008 -0.0055 -0.0014 -0.0556 -0.0019 0.0012 0.0001 -0.0168 0.0040 0.0032 0.0002 -0.0015 -0.0016 -0.0057 0.0027 -0.0003 -0.0072 331. (0.01208) BD*( 1) C 4 - H 15 ( 38.58%) 0.6212* C 4 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) -0.0001 0.4780 -0.0096 0.0030 -0.0000 0.0612 -0.0004 -0.0041 -0.0032 -0.5381 0.0070 -0.0031 -0.0000 0.6906 0.0134 0.0054 0.0031 -0.0040 -0.0003 0.0084 -0.0009 -0.0235 -0.0045 -0.0058 -0.0042 0.0135 0.0022 ( 61.42%) -0.7837* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0026 0.0113 -0.0109 332. (0.01314) BD*( 1) C 4 - H 16 ( 38.00%) 0.6164* C 4 s( 22.35%)p 3.47( 77.56%)d 0.00( 0.09%) -0.0001 0.4726 -0.0110 0.0023 -0.0002 -0.0483 0.0020 -0.0004 -0.0003 -0.5076 0.0093 -0.0017 0.0002 -0.7178 -0.0142 -0.0049 -0.0031 0.0014 -0.0003 -0.0052 0.0039 0.0224 0.0047 -0.0041 -0.0043 0.0184 0.0014 ( 62.00%) -0.7874* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0002 -0.0003 0.0107 0.0119 333. (0.09972) BD*( 1) C 5 - O 6 ( 69.05%) 0.8310* C 5 s( 27.67%)p 2.61( 72.19%)d 0.00( 0.14%) -0.0000 -0.5260 0.0025 0.0022 0.0016 -0.7280 0.0131 0.0015 0.0054 0.4261 -0.0327 -0.0000 -0.0051 -0.0949 0.0080 0.0001 0.0010 0.0299 -0.0066 -0.0064 0.0018 0.0031 -0.0018 -0.0108 0.0042 0.0142 -0.0049 ( 30.95%) -0.5563* O 6 s( 32.65%)p 2.06( 67.10%)d 0.01( 0.26%) 0.0000 -0.5713 0.0055 -0.0009 0.0002 0.6582 -0.0104 -0.0054 -0.0016 -0.4759 0.0020 0.0016 0.0026 0.1055 0.0001 -0.0004 -0.0005 0.0423 0.0027 -0.0093 -0.0005 0.0098 0.0003 0.0016 0.0001 0.0243 0.0007 334. (0.02369) BD*( 1) C 5 - O 14 ( 65.40%) 0.8087* C 5 s( 33.68%)p 1.97( 66.22%)d 0.00( 0.10%) 0.0001 0.5793 -0.0343 -0.0029 -0.0021 0.0668 -0.0009 -0.0017 -0.0023 0.8033 -0.0594 -0.0071 0.0007 -0.0935 0.0129 0.0027 0.0010 0.0050 -0.0007 -0.0008 0.0003 -0.0070 0.0031 -0.0263 0.0074 -0.0121 0.0062 ( 34.60%) -0.5882* O 14 s( 41.52%)p 1.40( 57.93%)d 0.01( 0.55%) 0.0000 0.6443 0.0069 -0.0070 -0.0001 -0.0344 0.0005 -0.0012 0.0003 -0.7346 0.0143 -0.0029 0.0028 0.1955 -0.0034 0.0007 -0.0007 0.0035 0.0006 -0.0007 -0.0002 -0.0263 -0.0015 -0.0615 -0.0037 -0.0313 -0.0020 335. (0.22459) BD*( 2) C 5 - O 14 ( 70.47%) 0.8395* C 5 s( 0.09%)p99.99( 99.73%)d 1.88( 0.18%) 0.0000 -0.0305 0.0031 0.0010 0.0005 -0.0254 -0.0012 0.0011 0.0001 0.1393 0.0088 0.0040 0.0028 0.9879 0.0235 0.0197 0.0173 -0.0005 0.0002 0.0043 0.0019 0.0394 0.0037 -0.0059 -0.0007 -0.0119 -0.0007 ( 29.53%) -0.5434* O 14 s( 0.13%)p99.99( 99.46%)d 3.07( 0.41%) -0.0000 -0.0365 -0.0002 0.0005 0.0000 -0.0148 0.0011 0.0002 0.0001 0.2269 -0.0026 0.0008 -0.0006 0.9710 -0.0080 0.0046 -0.0018 0.0004 0.0000 -0.0027 -0.0001 -0.0580 -0.0003 0.0149 0.0004 0.0222 0.0002 336. (0.03450) BD*( 1) O 6 - C 7 ( 30.45%) 0.5518* O 6 s( 28.26%)p 2.53( 71.57%)d 0.01( 0.17%) 0.0001 -0.5314 0.0159 -0.0003 -0.0000 -0.7496 0.0155 0.0110 -0.0018 -0.3849 -0.0067 0.0041 0.0023 0.0721 0.0008 -0.0008 -0.0005 -0.0325 -0.0027 0.0064 0.0005 0.0082 -0.0005 0.0003 -0.0012 0.0225 -0.0004 ( 69.55%) -0.8340* C 7 s( 19.54%)p 4.11( 80.27%)d 0.01( 0.20%) -0.0001 -0.4409 0.0308 -0.0012 0.0011 0.8098 -0.0190 -0.0088 0.0006 0.3753 -0.0284 0.0074 -0.0011 -0.0689 0.0059 -0.0016 0.0003 -0.0241 -0.0122 0.0042 0.0026 0.0024 0.0009 -0.0262 -0.0008 0.0222 0.0033 337. (0.00709) BD*( 1) C 7 - C 8 ( 49.41%) 0.7029* C 7 s( 31.00%)p 2.22( 68.92%)d 0.00( 0.08%) 0.0000 -0.5557 0.0336 0.0013 -0.0002 -0.5819 0.0074 0.0108 0.0004 0.5798 -0.0009 -0.0075 0.0024 -0.1194 0.0001 0.0014 -0.0005 0.0248 -0.0017 -0.0050 0.0003 0.0054 -0.0004 0.0052 -0.0008 0.0117 -0.0008 ( 50.59%) -0.7112* C 8 s( 29.06%)p 2.44( 70.82%)d 0.00( 0.12%) -0.0003 -0.5385 0.0240 -0.0020 0.0001 0.5974 -0.0100 0.0088 -0.0025 -0.5802 0.0132 -0.0101 0.0014 0.1193 -0.0027 0.0021 -0.0003 0.0282 -0.0027 -0.0058 0.0005 0.0059 -0.0009 -0.0025 0.0008 0.0172 -0.0028 338. (0.02069) BD*( 1) C 7 - H 12 ( 40.36%) 0.6353* C 7 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) 0.0000 -0.4982 -0.0227 -0.0003 -0.0002 -0.0388 0.0021 -0.0047 -0.0009 -0.3522 0.0042 -0.0003 0.0020 0.7901 0.0142 0.0070 0.0016 0.0036 -0.0022 0.0026 -0.0013 0.0181 0.0013 0.0071 -0.0007 -0.0281 0.0014 ( 59.64%) -0.7723* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 0.0005 0.0020 0.0104 -0.0151 339. (0.02071) BD*( 1) C 7 - H 13 ( 40.36%) 0.6353* C 7 s( 24.87%)p 3.02( 75.01%)d 0.00( 0.12%) 0.0000 -0.4982 -0.0226 -0.0001 -0.0001 -0.0290 0.0021 -0.0047 -0.0009 -0.6278 -0.0015 -0.0030 0.0012 -0.5957 -0.0145 -0.0063 -0.0021 0.0027 -0.0014 -0.0033 0.0022 -0.0274 -0.0005 0.0165 -0.0004 -0.0119 0.0021 ( 59.64%) -0.7723* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0033 0.0005 0.0018 0.0155 0.0100 340. (0.00427) BD*( 1) C 8 - H 9 ( 39.85%) 0.6313* C 8 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0078 0.0004 -0.0003 -0.7956 0.0027 0.0056 0.0006 -0.3594 -0.0139 0.0009 -0.0010 0.0661 0.0027 -0.0001 0.0002 -0.0219 -0.0012 0.0040 0.0003 0.0035 -0.0011 -0.0119 -0.0030 0.0172 -0.0014 ( 60.15%) -0.7756* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 0.0158 0.0052 -0.0009 341. (0.00835) BD*( 1) C 8 - H 10 ( 39.70%) 0.6301* C 8 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4885 0.0069 -0.0004 -0.0001 -0.0677 -0.0090 -0.0019 0.0014 -0.3593 0.0065 0.0012 0.0003 0.7915 0.0086 -0.0020 0.0019 0.0009 0.0021 -0.0065 0.0011 -0.0184 -0.0013 -0.0017 -0.0013 0.0234 0.0013 ( 60.30%) -0.7765* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 0.0004 0.0076 -0.0142 342. (0.00834) BD*( 1) C 8 - H 11 ( 39.67%) 0.6298* C 8 s( 23.88%)p 3.18( 76.02%)d 0.00( 0.09%) -0.0000 0.4887 0.0069 -0.0005 -0.0001 -0.0584 -0.0089 -0.0020 0.0014 -0.6349 0.0026 0.0019 -0.0004 -0.5945 -0.0106 0.0015 -0.0018 0.0029 0.0015 0.0052 -0.0018 0.0268 0.0013 -0.0112 -0.0018 0.0073 0.0003 ( 60.33%) -0.7767* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 0.0003 0.0124 0.0102 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 2 100.8 328.8 -- -- -- 80.1 150.5 2.0 5. BD ( 1) C 2 - C 3 84.8 30.8 85.0 27.0 3.8 94.7 212.9 2.2 7. BD ( 2) C 2 - O 19 105.4 268.9 164.8 99.4 89.6 164.1 97.4 89.7 9. BD ( 1) C 3 - H 17 135.3 89.0 136.9 89.6 1.7 -- -- -- 10. BD ( 1) C 3 - H 18 30.6 92.0 28.7 91.4 1.9 -- -- -- 11. BD ( 1) C 4 - C 5 93.9 32.5 93.1 34.2 1.9 85.9 208.6 3.9 12. BD ( 1) C 4 - H 15 39.2 276.9 37.0 275.7 2.3 -- -- -- 13. BD ( 1) C 4 - H 16 143.9 264.6 145.8 264.6 2.0 -- -- -- 14. BD ( 1) C 5 - O 6 82.7 324.2 83.9 331.3 7.1 -- -- -- 15. BD ( 1) C 5 - O 14 100.7 87.1 95.9 85.2 5.1 75.1 267.2 4.3 16. BD ( 2) C 5 - O 14 100.7 87.1 171.5 279.3 87.7 166.9 273.4 87.6 17. BD ( 1) O 6 - C 7 94.8 26.9 95.0 28.0 1.1 85.7 204.3 2.6 18. BD ( 1) C 7 - C 8 81.8 315.5 81.6 314.5 1.1 -- -- -- 19. BD ( 1) C 7 - H 12 155.0 81.8 156.8 83.0 1.8 -- -- -- 20. BD ( 1) C 7 - H 13 47.3 86.1 45.6 87.1 1.8 -- -- -- 34. LP ( 1) O 6 -- -- 78.6 267.7 -- -- -- -- 35. LP ( 2) O 6 -- -- 11.6 93.4 -- -- -- -- 36. LP ( 1) O 14 -- -- 100.6 87.0 -- -- -- -- 37. LP ( 2) O 14 -- -- 91.5 177.6 -- -- -- -- 38. LP ( 1) O 19 -- -- 105.3 266.7 -- -- -- -- 39. LP ( 2) O 19 -- -- 92.6 358.7 -- -- -- -- 335. BD*( 2) C 5 - O 14 100.7 87.1 171.5 279.3 87.7 166.9 273.4 87.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 85. RY*( 2) C 3 1.38 1.57 0.042 1. BD ( 1) C 1 - C 2 /283. RY*( 1) O 19 1.17 1.41 0.036 1. BD ( 1) C 1 - C 2 /325. BD*( 1) C 2 - O 19 0.52 1.26 0.023 1. BD ( 1) C 1 - C 2 /327. BD*( 1) C 3 - C 4 1.69 1.03 0.037 2. BD ( 1) C 1 - H 20 /324. BD*( 1) C 2 - C 3 3.45 0.90 0.050 2. BD ( 1) C 1 - H 20 /325. BD*( 1) C 2 - O 19 0.75 1.13 0.026 3. BD ( 1) C 1 - H 21 /325. BD*( 1) C 2 - O 19 1.31 1.13 0.035 3. BD ( 1) C 1 - H 21 /326. BD*( 2) C 2 - O 19 6.45 0.53 0.053 4. BD ( 1) C 1 - H 22 /325. BD*( 1) C 2 - O 19 2.93 1.14 0.052 4. BD ( 1) C 1 - H 22 /326. BD*( 2) C 2 - O 19 3.57 0.53 0.040 5. BD ( 1) C 2 - C 3 / 40. RY*( 1) C 1 1.35 1.43 0.039 5. BD ( 1) C 2 - C 3 /106. RY*( 1) C 4 0.66 1.46 0.028 5. BD ( 1) C 2 - C 3 /283. RY*( 1) O 19 1.34 1.40 0.039 5. BD ( 1) C 2 - C 3 /321. BD*( 1) C 1 - H 20 1.01 1.04 0.029 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 2 - O 19 0.62 1.26 0.025 5. BD ( 1) C 2 - C 3 /327. BD*( 1) C 3 - C 4 0.68 1.02 0.024 5. BD ( 1) C 2 - C 3 /330. BD*( 1) C 4 - C 5 1.51 1.02 0.035 6. BD ( 1) C 2 - O 19 / 62. RY*( 1) C 2 1.72 1.97 0.052 6. BD ( 1) C 2 - O 19 /320. BD*( 1) C 1 - C 2 0.68 1.47 0.029 6. BD ( 1) C 2 - O 19 /324. BD*( 1) C 2 - C 3 0.70 1.48 0.029 7. BD ( 2) C 2 - O 19 /322. BD*( 1) C 1 - H 21 1.80 0.76 0.033 7. BD ( 2) C 2 - O 19 /323. BD*( 1) C 1 - H 22 1.22 0.77 0.027 7. BD ( 2) C 2 - O 19 /328. BD*( 1) C 3 - H 17 1.72 0.77 0.032 7. BD ( 2) C 2 - O 19 /329. BD*( 1) C 3 - H 18 1.30 0.77 0.028 8. BD ( 1) C 3 - C 4 / 62. RY*( 1) C 2 1.23 1.50 0.038 8. BD ( 1) C 3 - C 4 /128. RY*( 1) C 5 1.14 1.72 0.040 8. BD ( 1) C 3 - C 4 /320. BD*( 1) C 1 - C 2 2.36 1.01 0.044 8. BD ( 1) C 3 - C 4 /324. BD*( 1) C 2 - C 3 0.70 1.01 0.024 8. BD ( 1) C 3 - C 4 /328. BD*( 1) C 3 - H 17 0.62 1.01 0.022 8. BD ( 1) C 3 - C 4 /329. BD*( 1) C 3 - H 18 0.53 1.01 0.021 8. BD ( 1) C 3 - C 4 /330. BD*( 1) C 4 - C 5 0.51 1.01 0.021 8. BD ( 1) C 3 - C 4 /331. BD*( 1) C 4 - H 15 0.59 1.02 0.022 8. BD ( 1) C 3 - C 4 /332. BD*( 1) C 4 - H 16 0.65 1.02 0.023 8. BD ( 1) C 3 - C 4 /333. BD*( 1) C 5 - O 6 2.56 0.99 0.046 9. BD ( 1) C 3 - H 17 /325. BD*( 1) C 2 - O 19 1.55 1.12 0.037 9. BD ( 1) C 3 - H 17 /326. BD*( 2) C 2 - O 19 6.63 0.52 0.053 9. BD ( 1) C 3 - H 17 /331. BD*( 1) C 4 - H 15 2.78 0.90 0.045 10. BD ( 1) C 3 - H 18 /325. BD*( 1) C 2 - O 19 2.73 1.12 0.050 10. BD ( 1) C 3 - H 18 /326. BD*( 2) C 2 - O 19 4.08 0.52 0.042 10. BD ( 1) C 3 - H 18 /332. BD*( 1) C 4 - H 16 2.63 0.90 0.044 11. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 0.86 1.41 0.031 11. BD ( 1) C 4 - C 5 /152. RY*( 3) O 6 0.60 1.65 0.028 11. BD ( 1) C 4 - C 5 /172. RY*( 1) C 7 0.60 1.69 0.029 11. BD ( 1) C 4 - C 5 /241. RY*( 1) O 14 0.98 1.63 0.036 11. BD ( 1) C 4 - C 5 /324. BD*( 1) C 2 - C 3 1.75 1.04 0.038 11. BD ( 1) C 4 - C 5 /334. BD*( 1) C 5 - O 14 1.39 1.26 0.037 11. BD ( 1) C 4 - C 5 /336. BD*( 1) O 6 - C 7 3.78 0.90 0.052 12. BD ( 1) C 4 - H 15 /328. BD*( 1) C 3 - H 17 2.77 0.89 0.044 12. BD ( 1) C 4 - H 15 /334. BD*( 1) C 5 - O 14 3.18 1.12 0.053 12. BD ( 1) C 4 - H 15 /335. BD*( 2) C 5 - O 14 3.86 0.51 0.042 13. BD ( 1) C 4 - H 16 /132. RY*( 5) C 5 0.59 1.88 0.030 13. BD ( 1) C 4 - H 16 /329. BD*( 1) C 3 - H 18 2.97 0.88 0.046 13. BD ( 1) C 4 - H 16 /334. BD*( 1) C 5 - O 14 1.80 1.11 0.040 13. BD ( 1) C 4 - H 16 /335. BD*( 2) C 5 - O 14 6.31 0.51 0.053 14. BD ( 1) C 5 - O 6 /107. RY*( 2) C 4 0.82 1.80 0.034 14. BD ( 1) C 5 - O 6 /173. RY*( 2) C 7 0.70 1.96 0.033 14. BD ( 1) C 5 - O 6 /194. RY*( 1) C 8 0.58 1.74 0.028 14. BD ( 1) C 5 - O 6 /327. BD*( 1) C 3 - C 4 1.00 1.31 0.032 14. BD ( 1) C 5 - O 6 /337. BD*( 1) C 7 - C 8 0.84 1.31 0.030 15. BD ( 1) C 5 - O 14 /128. RY*( 1) C 5 1.69 2.19 0.054 15. BD ( 1) C 5 - O 14 /330. BD*( 1) C 4 - C 5 1.41 1.47 0.041 16. BD ( 2) C 5 - O 14 /151. RY*( 2) O 6 0.53 1.22 0.023 16. BD ( 2) C 5 - O 14 /331. BD*( 1) C 4 - H 15 1.02 0.79 0.025 16. BD ( 2) C 5 - O 14 /332. BD*( 1) C 4 - H 16 1.40 0.78 0.030 16. BD ( 2) C 5 - O 14 /335. BD*( 2) C 5 - O 14 0.71 0.40 0.016 17. BD ( 1) O 6 - C 7 /128. RY*( 1) C 5 1.61 1.90 0.050 17. BD ( 1) O 6 - C 7 /330. BD*( 1) C 4 - C 5 2.38 1.19 0.048 17. BD ( 1) O 6 - C 7 /340. BD*( 1) C 8 - H 9 1.13 1.20 0.033 18. BD ( 1) C 7 - C 8 /150. RY*( 1) O 6 1.50 1.45 0.042 18. BD ( 1) C 7 - C 8 /333. BD*( 1) C 5 - O 6 2.00 1.00 0.041 19. BD ( 1) C 7 - H 12 /151. RY*( 2) O 6 0.56 1.35 0.025 19. BD ( 1) C 7 - H 12 /336. BD*( 1) O 6 - C 7 0.70 0.77 0.021 19. BD ( 1) C 7 - H 12 /341. BD*( 1) C 8 - H 10 2.61 0.91 0.044 20. BD ( 1) C 7 - H 13 /151. RY*( 2) O 6 0.60 1.35 0.026 20. BD ( 1) C 7 - H 13 /336. BD*( 1) O 6 - C 7 0.70 0.77 0.021 20. BD ( 1) C 7 - H 13 /342. BD*( 1) C 8 - H 11 2.61 0.91 0.044 21. BD ( 1) C 8 - H 9 /336. BD*( 1) O 6 - C 7 4.32 0.75 0.051 22. BD ( 1) C 8 - H 10 /336. BD*( 1) O 6 - C 7 0.66 0.75 0.020 22. BD ( 1) C 8 - H 10 /338. BD*( 1) C 7 - H 12 2.49 0.89 0.042 23. BD ( 1) C 8 - H 11 /336. BD*( 1) O 6 - C 7 0.67 0.75 0.020 23. BD ( 1) C 8 - H 11 /339. BD*( 1) C 7 - H 13 2.50 0.89 0.042 24. CR ( 1) C 1 / 63. RY*( 2) C 2 0.92 11.62 0.092 24. CR ( 1) C 1 /305. RY*( 1) H 20 0.55 10.96 0.069 25. CR ( 1) C 2 / 84. RY*( 1) C 3 0.73 10.90 0.079 26. CR ( 1) C 3 / 63. RY*( 2) C 2 1.07 11.63 0.099 27. CR ( 1) C 4 /129. RY*( 2) C 5 0.73 11.65 0.083 27. CR ( 1) C 4 /134. RY*( 7) C 5 0.71 11.02 0.079 27. CR ( 1) C 4 /334. BD*( 1) C 5 - O 14 0.72 10.66 0.078 28. CR ( 1) C 5 /106. RY*( 1) C 4 0.71 11.00 0.079 28. CR ( 1) C 5 /336. BD*( 1) O 6 - C 7 1.15 10.43 0.099 29. CR ( 1) O 6 /128. RY*( 1) C 5 1.30 20.06 0.145 29. CR ( 1) O 6 /129. RY*( 2) C 5 1.53 20.57 0.159 29. CR ( 1) O 6 /172. RY*( 1) C 7 0.56 20.00 0.094 30. CR ( 1) C 7 /197. RY*( 4) C 8 0.76 10.86 0.081 30. CR ( 1) C 7 /333. BD*( 1) C 5 - O 6 0.76 10.47 0.082 30. CR ( 1) C 7 /336. BD*( 1) O 6 - C 7 1.55 10.35 0.114 31. CR ( 1) C 8 /173. RY*( 2) C 7 0.94 11.07 0.091 32. CR ( 1) O 14 /128. RY*( 1) C 5 6.86 19.94 0.332 32. CR ( 1) O 14 /330. BD*( 1) C 4 - C 5 0.70 19.22 0.105 33. CR ( 1) O 19 / 62. RY*( 1) C 2 7.05 19.73 0.334 33. CR ( 1) O 19 /320. BD*( 1) C 1 - C 2 0.55 19.23 0.093 34. LP ( 1) O 6 /128. RY*( 1) C 5 2.53 1.67 0.058 34. LP ( 1) O 6 /129. RY*( 2) C 5 1.45 2.18 0.051 34. LP ( 1) O 6 /172. RY*( 1) C 7 1.33 1.62 0.042 34. LP ( 1) O 6 /173. RY*( 2) C 7 0.75 1.62 0.031 34. LP ( 1) O 6 /330. BD*( 1) C 4 - C 5 0.56 0.96 0.021 34. LP ( 1) O 6 /334. BD*( 1) C 5 - O 14 7.96 1.19 0.087 34. LP ( 1) O 6 /337. BD*( 1) C 7 - C 8 0.93 0.96 0.027 34. LP ( 1) O 6 /340. BD*( 1) C 8 - H 9 0.68 0.96 0.023 35. LP ( 2) O 6 /130. RY*( 3) C 5 1.44 2.76 0.059 35. LP ( 2) O 6 /174. RY*( 3) C 7 0.61 1.37 0.027 35. LP ( 2) O 6 /177. RY*( 6) C 7 0.53 1.90 0.030 35. LP ( 2) O 6 /335. BD*( 2) C 5 - O 14 49.24 0.33 0.115 35. LP ( 2) O 6 /338. BD*( 1) C 7 - H 12 4.43 0.71 0.053 35. LP ( 2) O 6 /339. BD*( 1) C 7 - H 13 4.49 0.71 0.053 36. LP ( 1) O 14 /128. RY*( 1) C 5 17.64 1.79 0.159 36. LP ( 1) O 14 /129. RY*( 2) C 5 0.53 2.30 0.031 36. LP ( 1) O 14 /142. RY*( 15) C 5 1.42 4.09 0.068 36. LP ( 1) O 14 /330. BD*( 1) C 4 - C 5 2.21 1.08 0.044 36. LP ( 1) O 14 /333. BD*( 1) C 5 - O 6 1.19 1.06 0.032 37. LP ( 2) O 14 /129. RY*( 2) C 5 0.71 1.87 0.034 37. LP ( 2) O 14 /131. RY*( 4) C 5 1.58 3.15 0.065 37. LP ( 2) O 14 /245. RY*( 5) O 14 0.50 2.37 0.032 37. LP ( 2) O 14 /330. BD*( 1) C 4 - C 5 18.66 0.65 0.101 37. LP ( 2) O 14 /333. BD*( 1) C 5 - O 6 34.23 0.63 0.133 37. LP ( 2) O 14 /337. BD*( 1) C 7 - C 8 0.69 0.65 0.020 38. LP ( 1) O 19 / 62. RY*( 1) C 2 17.64 1.57 0.149 38. LP ( 1) O 19 / 74. RY*( 13) C 2 1.19 3.52 0.058 38. LP ( 1) O 19 /320. BD*( 1) C 1 - C 2 1.70 1.07 0.038 38. LP ( 1) O 19 /324. BD*( 1) C 2 - C 3 1.78 1.08 0.039 39. LP ( 2) O 19 / 63. RY*( 2) C 2 0.82 1.85 0.036 39. LP ( 2) O 19 / 64. RY*( 3) C 2 1.64 2.50 0.059 39. LP ( 2) O 19 /320. BD*( 1) C 1 - C 2 21.08 0.65 0.106 39. LP ( 2) O 19 /324. BD*( 1) C 2 - C 3 21.18 0.66 0.107 335. BD*( 2) C 5 - O 14 /130. RY*( 3) C 5 0.87 2.43 0.121 335. BD*( 2) C 5 - O 14 /242. RY*( 2) O 14 0.70 0.61 0.055 335. BD*( 2) C 5 - O 14 /257. RY*( 17) O 14 0.54 1.56 0.077 335. BD*( 2) C 5 - O 14 /331. BD*( 1) C 4 - H 15 0.75 0.39 0.044 335. BD*( 2) C 5 - O 14 /332. BD*( 1) C 4 - H 16 1.20 0.39 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H12O3) 1. BD ( 1) C 1 - C 2 1.98944 -0.65034 327(v),85(v),283(v),325(g) 2. BD ( 1) C 1 - H 20 1.98860 -0.51778 324(v),325(v) 3. BD ( 1) C 1 - H 21 1.96779 -0.51955 326(v),325(v) 4. BD ( 1) C 1 - H 22 1.97587 -0.52165 326(v),325(v) 5. BD ( 1) C 2 - C 3 1.98405 -0.64473 330(v),40(v),283(v),321(v) 327(g),106(v),325(g) 6. BD ( 1) C 2 - O 19 1.99620 -1.09662 62(g),324(g),320(g) 7. BD ( 2) C 2 - O 19 1.98324 -0.38781 322(v),328(v),329(v),323(v) 8. BD ( 1) C 3 - C 4 1.98106 -0.62941 333(v),320(v),62(v),128(v) 324(g),332(g),328(g),331(g) 329(g),330(g) 9. BD ( 1) C 3 - H 17 1.95651 -0.50567 326(v),331(v),325(v) 10. BD ( 1) C 3 - H 18 1.96489 -0.51020 326(v),325(v),332(v) 11. BD ( 1) C 4 - C 5 1.97799 -0.65299 336(v),324(v),334(g),241(v) 84(v),172(r),152(v) 12. BD ( 1) C 4 - H 15 1.96847 -0.50852 335(v),334(v),328(v) 13. BD ( 1) C 4 - H 16 1.95858 -0.50441 335(v),329(v),334(v),132(v) 14. BD ( 1) C 5 - O 6 1.99219 -0.92571 327(v),337(v),107(v),173(v) 194(r) 15. BD ( 1) C 5 - O 14 1.99619 -1.09611 128(g),330(g) 16. BD ( 2) C 5 - O 14 1.99071 -0.39471 332(v),331(v),335(g),151(v) 17. BD ( 1) O 6 - C 7 1.98862 -0.81298 330(v),128(v),340(v) 18. BD ( 1) C 7 - C 8 1.99130 -0.64087 333(v),150(v) 19. BD ( 1) C 7 - H 12 1.98537 -0.52203 341(v),336(g),151(v) 20. BD ( 1) C 7 - H 13 1.98529 -0.52202 342(v),336(g),151(v) 21. BD ( 1) C 8 - H 9 1.98162 -0.51039 336(v) 22. BD ( 1) C 8 - H 10 1.98791 -0.50945 338(v),336(v) 23. BD ( 1) C 8 - H 11 1.98792 -0.50931 339(v),336(v) 24. CR ( 1) C 1 1.99926 -10.03981 63(v),305(v) 25. CR ( 1) C 2 1.99940 -10.14518 84(v) 26. CR ( 1) C 3 1.99917 -10.04798 63(v) 27. CR ( 1) C 4 1.99918 -10.04971 129(v),334(v),134(v) 28. CR ( 1) C 5 1.99940 -10.18787 336(v),106(v) 29. CR ( 1) O 6 1.99971 -18.96761 129(v),128(v),172(v) 30. CR ( 1) C 7 1.99921 -10.10812 336(g),333(v),197(v) 31. CR ( 1) C 8 1.99936 -10.03297 173(v) 32. CR ( 1) O 14 1.99973 -18.84674 128(v),330(v) 33. CR ( 1) O 19 1.99974 -18.85050 62(v),320(v) 34. LP ( 1) O 6 1.96627 -0.57828 334(v),128(v),129(v),172(v) 337(v),173(v),340(r),330(v) 35. LP ( 2) O 6 1.79511 -0.33265 335(v),339(v),338(v),130(v) 174(v),177(v) 36. LP ( 1) O 14 1.97855 -0.70235 128(v),330(v),142(v),333(v) 129(v) 37. LP ( 2) O 14 1.85493 -0.27268 333(v),330(v),131(v),129(v) 337(r),245(g) 38. LP ( 1) O 19 1.97788 -0.69342 62(v),324(v),320(v),74(v) 39. LP ( 2) O 19 1.89172 -0.27377 324(v),320(v),64(v),63(v) 40. RY*( 1) C 1 0.00268 0.78297 41. RY*( 2) C 1 0.00124 0.77140 42. RY*( 3) C 1 0.00041 0.99593 43. RY*( 4) C 1 0.00033 0.89250 44. RY*( 5) C 1 0.00021 1.18258 45. RY*( 6) C 1 0.00012 0.85843 46. RY*( 7) C 1 0.00008 2.79555 47. RY*( 8) C 1 0.00002 0.74955 48. RY*( 9) C 1 0.00002 1.44443 49. RY*( 10) C 1 0.00000 23.03613 50. RY*( 11) C 1 0.00000 0.51223 51. RY*( 12) C 1 0.00000 3.09037 52. RY*( 13) C 1 0.00001 1.03887 53. RY*( 14) C 1 0.00000 3.35900 54. RY*( 15) C 1 0.00001 0.49266 55. RY*( 16) C 1 0.00000 2.54161 56. RY*( 17) C 1 0.00000 1.33744 57. RY*( 18) C 1 0.00000 3.03124 58. RY*( 19) C 1 0.00000 2.93104 59. RY*( 20) C 1 0.00000 3.25742 60. RY*( 21) C 1 0.00000 1.74125 61. RY*( 22) C 1 0.00000 2.94691 62. RY*( 1) C 2 0.01684 0.87538 63. RY*( 2) C 2 0.00443 1.58030 64. RY*( 3) C 2 0.00184 2.22127 65. RY*( 4) C 2 0.00146 1.48100 66. RY*( 5) C 2 0.00094 1.75508 67. RY*( 6) C 2 0.00036 1.97001 68. RY*( 7) C 2 0.00027 1.83136 69. RY*( 8) C 2 0.00023 1.77516 70. RY*( 9) C 2 0.00009 1.22317 71. RY*( 10) C 2 0.00006 7.13211 72. RY*( 11) C 2 0.00003 2.93427 73. RY*( 12) C 2 0.00002 1.44867 74. RY*( 13) C 2 0.00001 2.82396 75. RY*( 14) C 2 0.00000 2.94711 76. RY*( 15) C 2 0.00000 14.02893 77. RY*( 16) C 2 0.00000 2.66158 78. RY*( 17) C 2 0.00001 2.01469 79. RY*( 18) C 2 0.00000 2.62497 80. RY*( 19) C 2 0.00001 2.88564 81. RY*( 20) C 2 0.00000 2.92665 82. RY*( 21) C 2 0.00000 2.60184 83. RY*( 22) C 2 0.00000 2.90326 84. RY*( 1) C 3 0.00350 0.75415 85. RY*( 2) C 3 0.00254 0.91525 86. RY*( 3) C 3 0.00159 0.94544 87. RY*( 4) C 3 0.00087 1.08584 88. RY*( 5) C 3 0.00048 1.24687 89. RY*( 6) C 3 0.00029 1.54922 90. RY*( 7) C 3 0.00026 1.75107 91. RY*( 8) C 3 0.00019 2.42344 92. RY*( 9) C 3 0.00015 2.35487 93. RY*( 10) C 3 0.00012 1.53077 94. RY*( 11) C 3 0.00009 1.13065 95. RY*( 12) C 3 0.00006 1.78330 96. RY*( 13) C 3 0.00004 1.91792 97. RY*( 14) C 3 0.00004 2.23287 98. RY*( 15) C 3 0.00001 2.07205 99. RY*( 16) C 3 0.00000 2.26325 100. RY*( 17) C 3 0.00001 3.23616 101. RY*( 18) C 3 0.00000 2.80179 102. RY*( 19) C 3 0.00000 3.10811 103. RY*( 20) C 3 0.00001 1.42454 104. RY*( 21) C 3 0.00000 22.25840 105. RY*( 22) C 3 0.00000 3.30369 106. RY*( 1) C 4 0.00470 0.81573 107. RY*( 2) C 4 0.00318 0.87699 108. RY*( 3) C 4 0.00180 0.94521 109. RY*( 4) C 4 0.00088 1.22059 110. RY*( 5) C 4 0.00047 1.30330 111. RY*( 6) C 4 0.00034 1.10412 112. RY*( 7) C 4 0.00028 1.88803 113. RY*( 8) C 4 0.00020 2.10529 114. RY*( 9) C 4 0.00017 1.96891 115. RY*( 10) C 4 0.00012 2.12266 116. RY*( 11) C 4 0.00009 1.72708 117. RY*( 12) C 4 0.00006 1.18519 118. RY*( 13) C 4 0.00006 2.07907 119. RY*( 14) C 4 0.00002 1.67070 120. RY*( 15) C 4 0.00002 2.98511 121. RY*( 16) C 4 0.00002 3.28222 122. RY*( 17) C 4 0.00002 1.25041 123. RY*( 18) C 4 0.00000 3.23729 124. RY*( 19) C 4 0.00000 22.22386 125. RY*( 20) C 4 0.00001 2.05765 126. RY*( 21) C 4 0.00000 3.13887 127. RY*( 22) C 4 0.00000 3.35047 128. RY*( 1) C 5 0.01927 1.08921 129. RY*( 2) C 5 0.00521 1.60160 130. RY*( 3) C 5 0.00258 2.43092 131. RY*( 4) C 5 0.00237 2.88095 132. RY*( 5) C 5 0.00109 1.37949 133. RY*( 6) C 5 0.00092 2.46586 134. RY*( 7) C 5 0.00065 0.97388 135. RY*( 8) C 5 0.00032 1.31507 136. RY*( 9) C 5 0.00018 0.91019 137. RY*( 10) C 5 0.00012 1.29243 138. RY*( 11) C 5 0.00010 12.18610 139. RY*( 12) C 5 0.00005 2.41515 140. RY*( 13) C 5 0.00004 1.55067 141. RY*( 14) C 5 0.00001 3.10138 142. RY*( 15) C 5 0.00000 3.39183 143. RY*( 16) C 5 0.00001 3.01466 144. RY*( 17) C 5 0.00001 3.81247 145. RY*( 18) C 5 0.00000 2.93060 146. RY*( 19) C 5 0.00001 2.18866 147. RY*( 20) C 5 0.00001 3.44908 148. RY*( 21) C 5 0.00001 2.68112 149. RY*( 22) C 5 0.00000 8.75276 150. RY*( 1) O 6 0.00479 0.81252 151. RY*( 2) O 6 0.00272 0.82354 152. RY*( 3) O 6 0.00170 0.99485 153. RY*( 4) O 6 0.00110 1.66564 154. RY*( 5) O 6 0.00066 1.36993 155. RY*( 6) O 6 0.00056 1.47496 156. RY*( 7) O 6 0.00027 1.16561 157. RY*( 8) O 6 0.00019 2.55597 158. RY*( 9) O 6 0.00010 1.98428 159. RY*( 10) O 6 0.00006 6.38878 160. RY*( 11) O 6 0.00006 1.66500 161. RY*( 12) O 6 0.00004 1.94326 162. RY*( 13) O 6 0.00003 3.56725 163. RY*( 14) O 6 0.00000 6.89455 164. RY*( 15) O 6 0.00000 49.40722 165. RY*( 16) O 6 0.00000 4.27791 166. RY*( 17) O 6 0.00000 1.56646 167. RY*( 18) O 6 0.00000 6.68182 168. RY*( 19) O 6 0.00000 4.94716 169. RY*( 20) O 6 0.00000 5.98308 170. RY*( 21) O 6 0.00001 3.29838 171. RY*( 22) O 6 0.00000 6.82759 172. RY*( 1) C 7 0.00397 1.03715 173. RY*( 2) C 7 0.00194 1.03733 174. RY*( 3) C 7 0.00181 1.03835 175. RY*( 4) C 7 0.00108 1.47283 176. RY*( 5) C 7 0.00079 1.23181 177. RY*( 6) C 7 0.00068 1.56671 178. RY*( 7) C 7 0.00033 1.99033 179. RY*( 8) C 7 0.00015 1.69728 180. RY*( 9) C 7 0.00015 0.86134 181. RY*( 10) C 7 0.00008 0.95766 182. RY*( 11) C 7 0.00003 2.12432 183. RY*( 12) C 7 0.00000 2.79988 184. RY*( 13) C 7 0.00000 1.53695 185. RY*( 14) C 7 0.00000 3.19273 186. RY*( 15) C 7 0.00000 1.32002 187. RY*( 16) C 7 0.00001 2.37435 188. RY*( 17) C 7 0.00001 1.87459 189. RY*( 18) C 7 0.00000 2.72913 190. RY*( 19) C 7 0.00001 3.17527 191. RY*( 20) C 7 0.00000 22.13469 192. RY*( 21) C 7 0.00000 2.07691 193. RY*( 22) C 7 0.00000 3.37359 194. RY*( 1) C 8 0.00226 0.81138 195. RY*( 2) C 8 0.00072 0.99803 196. RY*( 3) C 8 0.00047 1.62162 197. RY*( 4) C 8 0.00022 0.75167 198. RY*( 5) C 8 0.00011 0.91531 199. RY*( 6) C 8 0.00012 1.44925 200. RY*( 7) C 8 0.00003 1.73284 201. RY*( 8) C 8 0.00000 0.69303 202. RY*( 9) C 8 0.00001 1.79356 203. RY*( 10) C 8 0.00000 1.56442 204. RY*( 11) C 8 0.00001 0.79946 205. RY*( 12) C 8 0.00000 3.08888 206. RY*( 13) C 8 0.00000 2.41426 207. RY*( 14) C 8 0.00000 3.25598 208. RY*( 15) C 8 0.00001 1.15976 209. RY*( 16) C 8 0.00000 2.62849 210. RY*( 17) C 8 0.00001 1.69917 211. RY*( 18) C 8 0.00001 2.53438 212. RY*( 19) C 8 0.00000 23.17305 213. RY*( 20) C 8 0.00000 2.27471 214. RY*( 21) C 8 0.00001 1.89062 215. RY*( 22) C 8 0.00000 2.72135 216. RY*( 1) H 9 0.00054 0.92428 217. RY*( 2) H 9 0.00015 1.93542 218. RY*( 3) H 9 0.00010 1.93385 219. RY*( 4) H 9 0.00006 2.08563 220. RY*( 5) H 9 0.00001 2.68080 221. RY*( 1) H 10 0.00097 0.93869 222. RY*( 2) H 10 0.00019 1.93424 223. RY*( 3) H 10 0.00011 2.01562 224. RY*( 4) H 10 0.00007 2.04074 225. RY*( 5) H 10 0.00004 2.66759 226. RY*( 1) H 11 0.00096 0.95511 227. RY*( 2) H 11 0.00019 1.93861 228. RY*( 3) H 11 0.00011 2.01594 229. RY*( 4) H 11 0.00007 2.05478 230. RY*( 5) H 11 0.00004 2.63263 231. RY*( 1) H 12 0.00130 0.73376 232. RY*( 2) H 12 0.00030 2.14189 233. RY*( 3) H 12 0.00007 2.31473 234. RY*( 4) H 12 0.00008 2.14965 235. RY*( 5) H 12 0.00004 2.76837 236. RY*( 1) H 13 0.00129 0.74079 237. RY*( 2) H 13 0.00030 2.13801 238. RY*( 3) H 13 0.00008 2.13095 239. RY*( 4) H 13 0.00007 2.37382 240. RY*( 5) H 13 0.00004 2.72925 241. RY*( 1) O 14 0.00248 0.97456 242. RY*( 2) O 14 0.00137 0.61641 243. RY*( 3) O 14 0.00055 1.69714 244. RY*( 4) O 14 0.00028 1.28305 245. RY*( 5) O 14 0.00018 2.09444 246. RY*( 6) O 14 0.00013 1.70646 247. RY*( 7) O 14 0.00013 2.27506 248. RY*( 8) O 14 0.00007 1.88290 249. RY*( 9) O 14 0.00003 1.76544 250. RY*( 10) O 14 0.00003 2.04098 251. RY*( 11) O 14 0.00003 2.30431 252. RY*( 12) O 14 0.00000 4.96105 253. RY*( 13) O 14 0.00000 49.53465 254. RY*( 14) O 14 0.00000 6.11495 255. RY*( 15) O 14 0.00000 3.42446 256. RY*( 16) O 14 0.00000 6.59626 257. RY*( 17) O 14 0.00000 1.55709 258. RY*( 18) O 14 0.00000 6.20265 259. RY*( 19) O 14 0.00000 5.14017 260. RY*( 20) O 14 0.00000 6.87765 261. RY*( 21) O 14 0.00000 1.31077 262. RY*( 22) O 14 0.00000 6.65195 263. RY*( 1) H 15 0.00115 0.93357 264. RY*( 2) H 15 0.00025 2.06191 265. RY*( 3) H 15 0.00012 2.15694 266. RY*( 4) H 15 0.00007 2.04898 267. RY*( 5) H 15 0.00004 2.85347 268. RY*( 1) H 16 0.00130 0.94364 269. RY*( 2) H 16 0.00024 2.09109 270. RY*( 3) H 16 0.00016 2.16396 271. RY*( 4) H 16 0.00009 2.21823 272. RY*( 5) H 16 0.00004 2.59891 273. RY*( 1) H 17 0.00119 0.83646 274. RY*( 2) H 17 0.00019 2.15125 275. RY*( 3) H 17 0.00017 2.04829 276. RY*( 4) H 17 0.00007 2.41708 277. RY*( 5) H 17 0.00004 2.53860 278. RY*( 1) H 18 0.00108 0.77364 279. RY*( 2) H 18 0.00018 2.14750 280. RY*( 3) H 18 0.00015 2.11854 281. RY*( 4) H 18 0.00006 2.13984 282. RY*( 5) H 18 0.00003 2.80962 283. RY*( 1) O 19 0.00513 0.75750 284. RY*( 2) O 19 0.00073 1.01953 285. RY*( 3) O 19 0.00073 0.60060 286. RY*( 4) O 19 0.00028 1.40355 287. RY*( 5) O 19 0.00012 1.61759 288. RY*( 6) O 19 0.00009 2.28583 289. RY*( 7) O 19 0.00005 1.70170 290. RY*( 8) O 19 0.00005 1.64762 291. RY*( 9) O 19 0.00001 5.01638 292. RY*( 10) O 19 0.00001 1.46909 293. RY*( 11) O 19 0.00001 2.11636 294. RY*( 12) O 19 0.00000 4.96330 295. RY*( 13) O 19 0.00000 49.55136 296. RY*( 14) O 19 0.00000 6.21603 297. RY*( 15) O 19 0.00000 1.18420 298. RY*( 16) O 19 0.00000 6.57223 299. RY*( 17) O 19 0.00000 1.65400 300. RY*( 18) O 19 0.00000 6.62950 301. RY*( 19) O 19 0.00001 1.24679 302. RY*( 20) O 19 0.00000 6.74511 303. RY*( 21) O 19 0.00000 5.07941 304. RY*( 22) O 19 0.00000 6.76641 305. RY*( 1) H 20 0.00147 0.91767 306. RY*( 2) H 20 0.00012 2.10068 307. RY*( 3) H 20 0.00012 1.94733 308. RY*( 4) H 20 0.00008 2.21178 309. RY*( 5) H 20 0.00003 2.31539 310. RY*( 1) H 21 0.00084 0.77526 311. RY*( 2) H 21 0.00012 1.93009 312. RY*( 3) H 21 0.00012 1.92779 313. RY*( 4) H 21 0.00007 2.24876 314. RY*( 5) H 21 0.00002 2.55074 315. RY*( 1) H 22 0.00082 0.69690 316. RY*( 2) H 22 0.00012 1.95148 317. RY*( 3) H 22 0.00011 1.97600 318. RY*( 4) H 22 0.00007 2.23722 319. RY*( 5) H 22 0.00003 2.60108 320. BD*( 1) C 1 - C 2 0.05548 0.37598 321. BD*( 1) C 1 - H 20 0.00424 0.39429 322. BD*( 1) C 1 - H 21 0.00542 0.37209 323. BD*( 1) C 1 - H 22 0.00562 0.37719 324. BD*( 1) C 2 - C 3 0.06375 0.38542 325. BD*( 1) C 2 - O 19 0.01535 0.61457 326. BD*( 2) C 2 - O 19 0.09475 0.00976 327. BD*( 1) C 3 - C 4 0.01003 0.37996 328. BD*( 1) C 3 - H 17 0.01335 0.38150 329. BD*( 1) C 3 - H 18 0.01325 0.37862 330. BD*( 1) C 4 - C 5 0.05799 0.37798 331. BD*( 1) C 4 - H 15 0.01208 0.39050 332. BD*( 1) C 4 - H 16 0.01314 0.38839 333. BD*( 1) C 5 - O 6 0.09972 0.36225 334. BD*( 1) C 5 - O 14 0.02369 0.60950 335. BD*( 2) C 5 - O 14 0.22459 0.00206 332(v),130(g),331(v),242(g) 257(g) 336. BD*( 1) O 6 - C 7 0.03450 0.24387 337. BD*( 1) C 7 - C 8 0.00709 0.38135 338. BD*( 1) C 7 - H 12 0.02069 0.38194 339. BD*( 1) C 7 - H 13 0.02071 0.38203 340. BD*( 1) C 8 - H 9 0.00427 0.38602 341. BD*( 1) C 8 - H 10 0.00835 0.39093 342. BD*( 1) C 8 - H 11 0.00834 0.39132 ------------------------------- Total Lewis 77.03843 ( 98.7672%) Valence non-Lewis 0.81638 ( 1.0466%) Rydberg non-Lewis 0.14519 ( 0.1861%) ------------------------------- Total unit 1 78.00000 (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)\C7H12O3\ESSELMAN\03-Apr-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H12O3 e thyl levulinate C1\\0,1\C\C,1,1.514223378\C,2,1.518736188,1,116.224313 2\C,3,1.521280997,2,113.6430142,1,171.7755072,0\C,4,1.511503626,3,112. 7219702,2,169.9808343,0\O,5,1.346812453,4,110.9953164,3,168.0768761,0\ C,6,1.449067885,5,116.3111401,4,177.9906837,0\C,7,1.51276132,6,107.651 1907,5,-179.5945432,0\H,8,1.092329884,7,109.6152084,6,179.9942776,0\H, 8,1.091435622,7,111.072887,6,-60.38790195,0\H,8,1.091387479,7,111.0610 357,6,60.37090197,0\H,7,1.091238616,8,112.1124579,9,60.70221239,0\H,7, 1.091188424,8,112.1245367,9,-60.71805396,0\O,5,1.207773506,4,125.45215 7,3,-12.86521658,0\H,4,1.091657341,3,111.6742798,2,-66.98825435,0\H,4, 1.093654193,3,110.1814603,2,49.48264504,0\H,3,1.095492195,4,110.189825 2,5,48.95216785,0\H,3,1.094918274,4,111.330451,5,-66.68866475,0\O,2,1. 211465641,1,121.6482493,3,-179.8565874,0\H,1,1.088325514,2,110.0018494 ,3,169.4926457,0\H,1,1.094515315,2,109.3626035,3,-70.66942844,0\H,1,1. 092860173,2,111.0929887,3,47.17134763,0\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-499.8271019\RMSD=2.989e-09\Dipole=0.5907648,0.3180107,-0.000 3797\Quadrupole=-9.5982873,0.2269442,9.3713431,1.802662,3.3313704,-0.5 638494\PG=C01 [X(C7H12O3)]\\@ The archive entry for this job was punched. EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 8 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.9 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 3 16:26:52 2026.