Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385091/Gau-43892.inp" -scrdir="/scratch/webmo-1704971/385091/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 43893. 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 15-May-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; ----------------------------------- C11H13O3(-1) aldol addition enolate ----------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 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 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 C 11 B13 6 A12 5 D11 0 C 14 B14 11 A13 6 D12 0 O 15 B15 14 A14 11 D13 0 C 15 B16 14 A15 11 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 14 B20 11 A19 6 D18 0 H 11 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 4 B23 3 A22 8 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.41055 B2 1.38358 B3 1.39107 B4 1.39828 B5 1.38963 B6 1.39758 B7 1.38684 B8 1.08432 B9 1.08249 B10 1.5186 B11 1.42601 B12 0.99992 B13 1.51441 B14 1.3736 B15 1.29157 B16 1.52591 B17 1.09537 B18 1.0939 B19 1.09554 B20 1.08317 B21 1.10999 B22 1.08567 B23 1.08212 B24 1.08996 B25 1.09648 B26 1.09637 A1 117.65843 A2 124.44717 A3 119.31277 A4 121.95007 A5 117.67344 A6 121.29812 A7 121.16005 A8 117.9491 A9 121.05309 A10 109.55088 A11 102.95891 A12 111.21605 A13 121.1232 A14 125.02113 A15 119.16329 A16 109.56196 A17 112.78366 A18 109.3736 A19 118.24572 A20 106.07821 A21 118.90336 A22 121.29612 A23 106.24358 A24 111.77518 A25 111.74378 D1 0.93808 D2 179.52057 D3 0.78424 D4 -0.95952 D5 0.38618 D6 -179.6558 D7 -179.00745 D8 177.51335 D9 151.39425 D10 153.73658 D11 -84.69338 D12 -152.78383 D13 1.93323 D14 -178.92675 D15 -121.0828 D16 0.54013 D17 121.93963 D18 27.76295 D19 35.44091 D20 -179.20133 D21 -179.41417 D22 179.47308 D23 -61.61058 D24 60.53188 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.410550 3 6 0 1.225482 0.000000 2.052808 4 6 0 2.454850 0.018781 1.402143 5 6 0 3.630199 0.026933 2.159549 6 6 0 3.609985 0.000688 3.548786 7 6 0 2.362964 -0.013932 4.179632 8 6 0 1.185125 -0.010683 3.447512 9 1 0 0.218780 -0.016476 3.939344 10 1 0 2.341910 -0.017822 5.261910 11 6 0 4.899035 -0.046291 4.350222 12 8 0 4.696832 0.577982 5.616280 13 1 0 5.377902 0.132526 6.197265 14 6 0 5.398793 -1.467831 4.501528 15 6 0 6.167297 -1.839482 5.577659 16 8 0 6.502058 -1.062027 6.553191 17 6 0 6.667489 -3.277936 5.672789 18 1 0 6.301122 -3.733114 6.599296 19 1 0 6.352542 -3.892906 4.824716 20 1 0 7.761721 -3.279415 5.726315 21 1 0 5.142021 -2.186061 3.732462 22 1 0 5.633986 0.565333 3.786457 23 1 0 4.585813 0.054843 1.645061 24 1 0 2.518984 0.036884 0.322073 25 1 0 -1.046403 -0.009624 -0.304884 26 1 0 0.484137 0.895787 -0.406757 27 1 0 0.500972 -0.886616 -0.406157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410550 0.000000 3 C 2.390779 1.383583 0.000000 4 C 2.827127 2.454936 1.391065 0.000000 5 C 4.224064 3.706760 2.407235 1.398276 0.000000 6 C 5.062200 4.195718 2.814926 2.437774 1.389632 7 C 4.801366 3.640276 2.411937 2.779200 2.385013 8 C 3.645542 2.356661 1.395329 2.407613 2.763811 9 H 3.945449 2.538294 2.138396 3.382106 3.848030 10 H 5.759562 4.507531 3.397803 3.861592 3.359514 11 C 6.551879 5.713525 4.333042 3.830071 2.532658 12 O 7.344174 6.331071 5.008260 4.806052 3.659283 13 H 8.206429 7.200836 5.868277 5.616971 4.400996 14 C 7.180895 6.391842 5.056411 4.525815 3.293496 15 C 8.516427 7.667076 6.342697 5.888152 4.647994 16 O 9.292415 8.357716 7.015954 6.639377 5.360737 17 C 9.347770 8.565451 7.311947 6.844931 5.700013 18 H 9.858549 8.975710 7.769737 7.475354 6.401808 19 H 8.876226 8.195489 7.008919 6.496715 5.466206 20 H 10.187716 9.467033 8.183620 7.598647 6.381476 21 H 6.719413 6.050662 4.789507 4.184806 3.107572 22 H 6.811656 6.140549 4.770750 4.011306 2.636640 23 H 4.872259 4.592133 3.385423 2.145067 1.085668 24 H 2.539758 2.744343 2.161007 1.082124 2.147374 25 H 1.089957 2.009419 3.274182 3.895320 5.286338 26 H 1.096483 2.083129 2.720568 2.815133 4.151932 27 H 1.096368 2.082662 2.712473 2.811998 4.148431 6 7 8 9 10 6 C 0.000000 7 C 1.397583 0.000000 8 C 2.427000 1.386837 0.000000 9 H 3.413664 2.157608 1.084322 0.000000 10 H 2.131466 1.082490 2.151800 2.501372 0.000000 11 C 1.518604 2.542008 3.822209 4.698351 2.714935 12 O 2.406042 2.803794 4.169193 4.818552 2.454836 13 H 3.187060 3.630722 5.016077 5.633556 3.180368 14 C 2.502819 3.381375 4.581401 5.408791 3.467743 15 C 3.747319 4.445229 5.718748 6.433684 4.248733 16 O 4.303475 4.885118 6.246626 6.885126 4.479353 17 C 4.960755 5.604656 6.758929 7.431541 5.432108 18 H 5.521694 5.932637 7.068498 7.608129 5.591722 19 H 4.930486 5.601724 6.608370 7.309832 5.593978 20 H 5.721680 6.496321 7.689549 8.410470 6.342556 21 H 2.676330 3.555455 4.524432 5.384069 3.857601 22 H 2.114685 3.345104 4.498783 5.448517 3.654422 23 H 2.139940 3.371919 3.849390 4.933538 4.256992 24 H 3.406357 3.861047 3.398501 4.287008 4.943312 25 H 6.044239 5.633355 4.365798 4.428793 6.516896 26 H 5.120396 5.039102 4.021003 4.448734 6.034881 27 H 5.108311 5.025739 4.010746 4.440738 6.022527 11 12 13 14 15 11 C 0.000000 12 O 1.426011 0.000000 13 H 1.916470 0.999915 0.000000 14 C 1.514406 2.433264 2.331759 0.000000 15 C 2.516073 2.829822 2.212662 1.373601 0.000000 16 O 2.907658 2.612714 1.678501 2.364570 1.291575 17 C 3.914095 4.330680 3.683661 2.501584 1.525907 18 H 4.540577 4.703787 3.994638 3.216572 2.155804 19 H 4.139357 4.832887 4.363246 2.625848 2.194946 20 H 4.532294 4.927998 4.188762 3.219529 2.153530 21 H 2.240376 3.374448 3.392158 1.083166 2.139173 22 H 1.109986 2.055887 2.462701 2.168040 3.045647 23 H 2.725112 4.007067 4.621255 3.337496 4.642724 24 H 4.679481 5.750168 6.534557 5.293894 6.667242 25 H 7.551132 8.269838 9.141654 8.171201 9.486315 26 H 6.558025 7.356955 8.254975 7.337016 8.694438 27 H 6.532400 7.484653 8.272138 6.957862 8.295857 16 17 18 19 20 16 O 0.000000 17 C 2.390132 0.000000 18 H 2.679030 1.095366 0.000000 19 H 3.320220 1.093896 1.782502 0.000000 20 H 2.680911 1.095542 1.761047 1.781864 0.000000 21 H 3.327111 2.698909 3.457691 2.360445 3.468963 22 H 3.325157 4.404214 5.180133 4.633595 4.803374 23 H 5.386013 5.627023 6.468025 5.368078 6.153073 24 H 7.476584 7.538453 8.241418 7.100226 8.227391 25 H 10.252805 10.291675 10.747940 9.804951 11.164674 26 H 9.406875 9.623653 10.215128 9.205329 10.392792 27 H 9.191100 8.983202 9.529988 8.404801 9.800570 21 22 23 24 25 21 H 0.000000 22 H 2.795553 0.000000 23 H 3.112597 2.438205 0.000000 24 H 4.842784 4.688758 2.454058 0.000000 25 H 7.702833 7.854760 5.960562 3.620390 0.000000 26 H 6.951749 6.649300 4.662713 2.325836 1.781207 27 H 6.352642 6.784836 4.666879 2.335710 1.781499 26 27 26 H 0.000000 27 H 1.782483 0.000000 Stoichiometry C11H13O3(1-) Framework group C1[X(C11H13O3)] Deg. of freedom 75 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 -4.989324 0.823178 -0.021353 2 8 0 -4.113856 -0.058515 -0.689053 3 6 0 -2.796896 -0.098163 -0.266743 4 6 0 -2.283819 0.657934 0.782129 5 6 0 -0.934841 0.525619 1.125532 6 6 0 -0.081693 -0.329756 0.438837 7 6 0 -0.621259 -1.081683 -0.608404 8 6 0 -1.959040 -0.974147 -0.957823 9 1 0 -2.376593 -1.562693 -1.767155 10 1 0 0.035585 -1.761588 -1.135727 11 6 0 1.392537 -0.416187 0.792861 12 8 0 1.882769 -1.718348 0.480522 13 1 0 2.856509 -1.558549 0.318888 14 6 0 2.188925 0.663959 0.091094 15 6 0 3.518473 0.486741 -0.205007 16 8 0 4.195430 -0.585975 0.038251 17 6 0 4.284222 1.614351 -0.890948 18 1 0 4.689740 1.255955 -1.843279 19 1 0 3.663733 2.495837 -1.076915 20 1 0 5.137768 1.905021 -0.268710 21 1 0 1.684890 1.587849 -0.165081 22 1 0 1.452268 -0.288756 1.893889 23 1 0 -0.544494 1.109177 1.953641 24 1 0 -2.910289 1.338908 1.343201 25 1 0 -5.960474 0.711768 -0.503496 26 1 0 -5.085659 0.573088 1.041873 27 1 0 -4.661437 1.865611 -0.109936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9669014 0.2748514 0.2637802 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 0.8588500000D+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 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 0.4563240000D+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 **** 15 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 **** 16 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 **** 17 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 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 484 symmetry adapted cartesian basis functions of A symmetry. There are 456 symmetry adapted basis functions of A symmetry. 456 basis functions, 692 primitive gaussians, 484 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 843.9390264473 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 456 RedAO= T EigKep= 1.20D-06 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -652.891841439 A.U. after 19 cycles NFock= 19 Conv=0.58D-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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.06087 -18.93808 -18.89014 -10.14256 -10.12420 Alpha occ. eigenvalues -- -10.06942 -10.06582 -10.05884 -10.05826 -10.05125 Alpha occ. eigenvalues -- -10.04802 -10.04664 -10.01267 -9.96841 -0.97229 Alpha occ. eigenvalues -- -0.84815 -0.80110 -0.74450 -0.66184 -0.63776 Alpha occ. eigenvalues -- -0.61293 -0.58741 -0.54987 -0.50400 -0.49718 Alpha occ. eigenvalues -- -0.45345 -0.43632 -0.38825 -0.38506 -0.36241 Alpha occ. eigenvalues -- -0.35007 -0.33912 -0.32727 -0.31358 -0.29600 Alpha occ. eigenvalues -- -0.28816 -0.28325 -0.27583 -0.26990 -0.26036 Alpha occ. eigenvalues -- -0.24201 -0.22853 -0.22405 -0.21611 -0.20915 Alpha occ. eigenvalues -- -0.17613 -0.15532 -0.14511 -0.12119 -0.09943 Alpha occ. eigenvalues -- -0.06352 -0.02077 Alpha virt. eigenvalues -- 0.07276 0.09588 0.09951 0.10711 0.11130 Alpha virt. eigenvalues -- 0.11941 0.12293 0.12636 0.13150 0.14326 Alpha virt. eigenvalues -- 0.15378 0.15802 0.16875 0.17247 0.17335 Alpha virt. eigenvalues -- 0.17753 0.18018 0.18411 0.19870 0.20665 Alpha virt. eigenvalues -- 0.21130 0.21530 0.21781 0.22496 0.22632 Alpha virt. eigenvalues -- 0.22914 0.23535 0.23827 0.24446 0.24762 Alpha virt. eigenvalues -- 0.25082 0.25287 0.26198 0.26923 0.27560 Alpha virt. eigenvalues -- 0.28039 0.28541 0.28978 0.29542 0.29632 Alpha virt. eigenvalues -- 0.30213 0.30531 0.30927 0.31545 0.31739 Alpha virt. eigenvalues -- 0.32271 0.32824 0.33138 0.33342 0.34152 Alpha virt. eigenvalues -- 0.34223 0.34770 0.35650 0.36138 0.36569 Alpha virt. eigenvalues -- 0.36917 0.37153 0.37596 0.38002 0.38714 Alpha virt. eigenvalues -- 0.38994 0.39301 0.40405 0.41188 0.41633 Alpha virt. eigenvalues -- 0.42776 0.43170 0.43371 0.43938 0.45207 Alpha virt. eigenvalues -- 0.45993 0.46052 0.46980 0.47140 0.47488 Alpha virt. eigenvalues -- 0.47638 0.49538 0.49691 0.50705 0.50798 Alpha virt. eigenvalues -- 0.52426 0.53482 0.55510 0.55684 0.57367 Alpha virt. eigenvalues -- 0.58220 0.59002 0.59971 0.60658 0.61166 Alpha virt. eigenvalues -- 0.61809 0.62712 0.63170 0.64135 0.64550 Alpha virt. eigenvalues -- 0.65147 0.66079 0.66835 0.68154 0.68844 Alpha virt. eigenvalues -- 0.69226 0.70756 0.71235 0.72269 0.72684 Alpha virt. eigenvalues -- 0.73371 0.73719 0.74272 0.74645 0.75904 Alpha virt. eigenvalues -- 0.76124 0.76983 0.77938 0.78852 0.78934 Alpha virt. eigenvalues -- 0.79470 0.80668 0.81238 0.81628 0.82275 Alpha virt. eigenvalues -- 0.82709 0.83213 0.84009 0.84796 0.85546 Alpha virt. eigenvalues -- 0.86161 0.86855 0.88162 0.88888 0.89636 Alpha virt. eigenvalues -- 0.90572 0.92340 0.92626 0.93279 0.93910 Alpha virt. eigenvalues -- 0.94260 0.94994 0.95488 0.96978 0.97653 Alpha virt. eigenvalues -- 0.98406 0.99310 0.99927 1.00517 1.01773 Alpha virt. eigenvalues -- 1.03126 1.05947 1.06739 1.08038 1.08813 Alpha virt. eigenvalues -- 1.09347 1.11567 1.13615 1.14423 1.14905 Alpha virt. eigenvalues -- 1.16877 1.17972 1.19031 1.21048 1.22223 Alpha virt. eigenvalues -- 1.22687 1.24566 1.25460 1.26527 1.27963 Alpha 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-0.028013 0.023140 10 H 0.000050 -0.000879 0.016287 -0.008497 0.054305 0.028751 11 C -0.026954 -0.008305 0.085581 -1.542410 1.548277 -7.620336 12 O -0.000223 -0.000023 -0.002214 -0.041220 0.118452 -0.230451 13 H -0.000004 0.000002 -0.002498 0.009197 -0.023163 -0.060696 14 C 0.000948 -0.001029 -0.164305 0.397472 -0.173198 2.384803 15 C -0.000991 -0.000312 -0.001271 -0.039862 -0.332217 -0.905523 16 O -0.000002 -0.000000 0.001035 -0.000615 -0.005925 -0.036286 17 C -0.000214 -0.000020 -0.008169 0.006435 -0.019034 -0.518117 18 H -0.000000 0.000000 0.000101 -0.000508 -0.000758 -0.017212 19 H 0.000001 -0.000000 0.000167 -0.000767 0.000508 0.003941 20 H 0.000000 0.000000 -0.000063 0.000561 0.002046 0.010925 21 H -0.000019 0.000003 0.004637 -0.015117 0.037925 -0.079746 22 H 0.000041 -0.000026 -0.014281 0.158480 0.176130 -0.288282 23 H 0.000864 -0.000656 0.007358 -0.057909 0.407719 -0.024860 24 H -0.004268 -0.009541 -0.144486 0.405250 0.047213 0.033653 25 H 0.393164 -0.063127 0.037896 -0.022045 -0.006986 0.001632 26 H 0.417997 -0.036938 -0.041851 0.031756 0.013067 -0.001953 27 H 0.424656 -0.033934 -0.059661 0.021945 0.030092 -0.001802 7 8 9 10 11 12 1 C 0.050165 0.110716 -0.000617 0.000050 -0.026954 -0.000223 2 O 0.073714 -0.755165 0.004155 -0.000879 -0.008305 -0.000023 3 C 1.530149 -1.595824 -0.061590 0.016287 0.085581 -0.002214 4 C -3.207211 1.042735 0.055788 -0.008497 -1.542410 -0.041220 5 C 0.360099 -2.683970 -0.028013 0.054305 1.548277 0.118452 6 C -2.725054 0.831325 0.023140 0.028751 -7.620336 -0.230451 7 C 15.027389 -5.711544 -0.139536 0.369058 1.342096 -0.194744 8 C -5.711544 13.810990 0.480807 -0.112464 0.168005 0.134356 9 H -0.139536 0.480807 0.604277 -0.006101 0.001013 0.000139 10 H 0.369058 -0.112464 -0.006101 0.552888 -0.004682 0.000780 11 C 1.342096 0.168005 0.001013 -0.004682 12.619517 0.389611 12 O -0.194744 0.134356 0.000139 0.000780 0.389611 8.269251 13 H 0.030484 -0.006950 0.000001 -0.000682 0.103841 0.227263 14 C -1.175395 0.571655 0.000830 0.001833 -3.107300 0.098317 15 C 0.407705 -0.037063 -0.000105 0.001509 1.441732 -0.108530 16 O 0.027717 -0.012189 0.000001 -0.000311 0.035525 -0.088797 17 C 0.074175 0.048300 0.000014 0.000799 0.133678 -0.010729 18 H 0.005939 -0.000434 0.000000 -0.000023 0.031400 -0.000094 19 H 0.000271 0.000220 0.000000 -0.000005 -0.004161 0.000546 20 H -0.003932 0.000187 -0.000000 0.000005 -0.027399 0.000191 21 H 0.011216 -0.007291 0.000003 0.000183 0.076927 0.009565 22 H -0.268168 0.068445 0.000027 0.000720 0.414949 -0.050582 23 H 0.021908 -0.011883 0.000128 -0.000476 -0.027036 0.000522 24 H -0.019210 0.009049 -0.000481 0.000118 0.008340 0.000026 25 H -0.001225 0.021506 -0.000090 -0.000001 0.000128 0.000000 26 H -0.004894 -0.005843 0.000119 -0.000002 0.000274 0.000001 27 H 0.002041 -0.009144 0.000105 -0.000001 -0.000277 -0.000001 13 14 15 16 17 18 1 C -0.000004 0.000948 -0.000991 -0.000002 -0.000214 -0.000000 2 O 0.000002 -0.001029 -0.000312 -0.000000 -0.000020 0.000000 3 C -0.002498 -0.164305 -0.001271 0.001035 -0.008169 0.000101 4 C 0.009197 0.397472 -0.039862 -0.000615 0.006435 -0.000508 5 C -0.023163 -0.173198 -0.332217 -0.005925 -0.019034 -0.000758 6 C -0.060696 2.384803 -0.905523 -0.036286 -0.518117 -0.017212 7 C 0.030484 -1.175395 0.407705 0.027717 0.074175 0.005939 8 C -0.006950 0.571655 -0.037063 -0.012189 0.048300 -0.000434 9 H 0.000001 0.000830 -0.000105 0.000001 0.000014 0.000000 10 H -0.000682 0.001833 0.001509 -0.000311 0.000799 -0.000023 11 C 0.103841 -3.107300 1.441732 0.035525 0.133678 0.031400 12 O 0.227263 0.098317 -0.108530 -0.088797 -0.010729 -0.000094 13 H 0.374155 -0.147814 0.035509 0.095260 0.044193 0.000432 14 C -0.147814 10.561556 -2.386938 -0.178930 -0.762565 -0.047853 15 C 0.035509 -2.386938 7.443915 0.476126 -0.109256 -0.043641 16 O 0.095260 -0.178930 0.476126 8.507697 -0.113099 0.000504 17 C 0.044193 -0.762565 -0.109256 -0.113099 6.523415 0.433259 18 H 0.000432 -0.047853 -0.043641 0.000504 0.433259 0.620709 19 H -0.000430 0.047930 -0.041478 0.009618 0.353587 -0.038365 20 H -0.000352 0.054759 -0.129540 0.002706 0.444000 -0.040339 21 H -0.000312 0.202410 0.041801 0.008333 0.017636 0.000489 22 H -0.008543 -0.031475 -0.003690 0.001451 0.012029 -0.000130 23 H -0.000045 0.006495 -0.000310 0.000035 0.000714 -0.000002 24 H -0.000001 0.000130 0.000278 0.000000 0.000028 -0.000000 25 H 0.000000 0.000002 0.000001 0.000000 0.000000 0.000000 26 H -0.000000 0.000015 -0.000011 0.000000 0.000001 0.000000 27 H 0.000000 -0.000054 0.000025 -0.000000 -0.000001 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000019 0.000041 0.000864 -0.004268 2 O -0.000000 0.000000 0.000003 -0.000026 -0.000656 -0.009541 3 C 0.000167 -0.000063 0.004637 -0.014281 0.007358 -0.144486 4 C -0.000767 0.000561 -0.015117 0.158480 -0.057909 0.405250 5 C 0.000508 0.002046 0.037925 0.176130 0.407719 0.047213 6 C 0.003941 0.010925 -0.079746 -0.288282 -0.024860 0.033653 7 C 0.000271 -0.003932 0.011216 -0.268168 0.021908 -0.019210 8 C 0.000220 0.000187 -0.007291 0.068445 -0.011883 0.009049 9 H 0.000000 -0.000000 0.000003 0.000027 0.000128 -0.000481 10 H -0.000005 0.000005 0.000183 0.000720 -0.000476 0.000118 11 C -0.004161 -0.027399 0.076927 0.414949 -0.027036 0.008340 12 O 0.000546 0.000191 0.009565 -0.050582 0.000522 0.000026 13 H -0.000430 -0.000352 -0.000312 -0.008543 -0.000045 -0.000001 14 C 0.047930 0.054759 0.202410 -0.031475 0.006495 0.000130 15 C -0.041478 -0.129540 0.041801 -0.003690 -0.000310 0.000278 16 O 0.009618 0.002706 0.008333 0.001451 0.000035 0.000000 17 C 0.353587 0.444000 0.017636 0.012029 0.000714 0.000028 18 H -0.038365 -0.040339 0.000489 -0.000130 -0.000002 -0.000000 19 H 0.628926 -0.037984 0.000083 -0.000014 -0.000004 -0.000000 20 H -0.037984 0.628680 0.000551 0.000405 0.000002 -0.000000 21 H 0.000083 0.000551 0.664045 0.004514 0.000449 0.000010 22 H -0.000014 0.000405 0.004514 0.777147 0.007401 -0.000045 23 H -0.000004 0.000002 0.000449 0.007401 0.609162 -0.006805 24 H -0.000000 -0.000000 0.000010 -0.000045 -0.006805 0.623702 25 H -0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000352 26 H -0.000000 -0.000000 0.000000 0.000002 0.000051 -0.002057 27 H 0.000000 0.000000 -0.000002 -0.000001 0.000035 -0.001700 25 26 27 1 C 0.393164 0.417997 0.424656 2 O -0.063127 -0.036938 -0.033934 3 C 0.037896 -0.041851 -0.059661 4 C -0.022045 0.031756 0.021945 5 C -0.006986 0.013067 0.030092 6 C 0.001632 -0.001953 -0.001802 7 C -0.001225 -0.004894 0.002041 8 C 0.021506 -0.005843 -0.009144 9 H -0.000090 0.000119 0.000105 10 H -0.000001 -0.000002 -0.000001 11 C 0.000128 0.000274 -0.000277 12 O 0.000000 0.000001 -0.000001 13 H 0.000000 -0.000000 0.000000 14 C 0.000002 0.000015 -0.000054 15 C 0.000001 -0.000011 0.000025 16 O 0.000000 0.000000 -0.000000 17 C 0.000000 0.000001 -0.000001 18 H 0.000000 0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 21 H 0.000000 0.000000 -0.000002 22 H 0.000000 0.000002 -0.000001 23 H -0.000002 0.000051 0.000035 24 H 0.000352 -0.002057 -0.001700 25 H 0.589297 -0.032560 -0.032287 26 H -0.032560 0.600751 -0.057731 27 H -0.032287 -0.057731 0.594883 Mulliken charges: 1 1 C -0.151170 2 O -0.468415 3 C 0.274554 4 C -0.028579 5 C -0.636239 6 C 0.613858 7 C 0.116788 8 C -0.348534 9 H 0.065986 10 H 0.106837 11 C -0.032033 12 O -0.521414 13 H 0.331152 14 C -0.152298 15 C 0.292138 16 O -0.729855 17 C -0.551056 18 H 0.096525 19 H 0.077409 20 H 0.094591 21 H 0.021707 22 H 0.043494 23 H 0.067145 24 H 0.060445 25 H 0.114346 26 H 0.119806 27 H 0.122814 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205795 2 O -0.468415 3 C 0.274554 4 C 0.031866 5 C -0.569094 6 C 0.613858 7 C 0.223625 8 C -0.282548 11 C 0.011461 12 O -0.190262 14 C -0.130591 15 C 0.292138 16 O -0.729855 17 C -0.282532 Electronic spatial extent (au): = 4219.1654 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.7602 Y= 3.3185 Z= 0.1940 Tot= 12.2209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.4993 YY= -96.4372 ZZ= -90.6965 XY= 1.3230 XZ= -3.7612 YZ= 4.2954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9549 YY= 13.1071 ZZ= 18.8478 XY= 1.3230 XZ= -3.7612 YZ= 4.2954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -244.8188 YYY= -2.7336 ZZZ= -0.7890 XYY= -26.4307 XXY= 35.3641 XXZ= 14.6440 XZZ= -6.1502 YZZ= -3.9950 YYZ= -5.4396 XYZ= 2.9012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5735.2411 YYYY= -640.2966 ZZZZ= -392.7190 XXXY= -53.0520 XXXZ= -15.3215 YYYX= -43.7010 YYYZ= 17.5891 ZZZX= 17.4902 ZZZY= 13.6715 XXYY= -972.9301 XXZZ= -909.8992 YYZZ= -166.6960 XXYZ= 21.2764 YYXZ= 9.3713 ZZXY= -15.2998 N-N= 8.439390264473D+02 E-N=-3.227424263664D+03 KE= 6.502690577827D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.060871 29.127320 2 O -18.938084 29.128413 3 O -18.890144 29.128713 4 O -10.142561 15.957880 5 O -10.124195 15.955592 6 O -10.069422 15.960521 7 O -10.065824 15.951242 8 O -10.058840 15.951132 9 O -10.058257 15.952196 10 O -10.051251 15.951742 11 O -10.048020 15.952642 12 O -10.046642 15.958236 13 O -10.012674 15.954425 14 O -9.968413 15.952744 15 O -0.972286 2.547430 16 O -0.848154 2.422308 17 O -0.801101 2.606300 18 O -0.744496 1.563836 19 O -0.661843 1.667232 20 O -0.637757 1.626201 21 O -0.612927 1.641773 22 O -0.587411 1.617902 23 O -0.549866 1.591618 24 O -0.504002 1.475342 25 O -0.497184 1.627933 26 O -0.453452 1.538224 27 O -0.436317 1.491027 28 O -0.388249 1.461836 29 O -0.385063 1.235847 30 O -0.362414 1.620236 31 O -0.350073 1.442835 32 O -0.339119 1.298501 33 O -0.327272 1.434291 34 O -0.313581 1.279722 35 O -0.295999 1.495946 36 O -0.288160 1.274272 37 O -0.283254 1.548634 38 O -0.275829 1.254422 39 O -0.269905 1.051465 40 O -0.260356 1.833565 41 O -0.242014 1.468827 42 O -0.228531 1.721036 43 O -0.224048 1.603436 44 O -0.216114 1.847355 45 O -0.209146 1.690896 46 O -0.176129 1.858992 47 O -0.155324 1.752128 48 O -0.145112 1.116708 49 O -0.121189 1.788742 50 O -0.099430 1.908013 51 O -0.063522 2.324022 52 O -0.020767 1.522878 53 V 0.072764 0.303916 54 V 0.095884 1.187373 55 V 0.099513 0.282054 56 V 0.107107 0.294943 57 V 0.111299 0.977505 58 V 0.119414 0.564458 59 V 0.122931 0.259259 60 V 0.126364 0.339808 61 V 0.131499 0.326813 62 V 0.143256 0.268717 63 V 0.153780 0.337550 64 V 0.158015 0.306970 65 V 0.168751 0.276701 66 V 0.172465 0.274496 67 V 0.173348 0.302395 68 V 0.177527 0.322826 69 V 0.180177 0.349886 70 V 0.184108 0.334577 71 V 0.198703 0.333839 72 V 0.206649 0.404997 73 V 0.211303 0.338648 74 V 0.215305 0.396386 75 V 0.217813 1.189393 76 V 0.224960 0.394952 77 V 0.226322 0.599803 78 V 0.229140 0.389842 79 V 0.235350 0.921281 80 V 0.238274 0.424591 81 V 0.244458 0.474234 82 V 0.247621 0.632390 83 V 0.250817 0.657029 84 V 0.252867 0.707891 85 V 0.261985 0.773838 86 V 0.269227 0.505332 87 V 0.275597 0.648545 88 V 0.280395 0.899862 89 V 0.285412 0.643121 90 V 0.289776 0.684633 91 V 0.295423 0.671599 92 V 0.296321 0.628902 93 V 0.302126 0.686064 94 V 0.305308 0.679009 95 V 0.309268 0.647035 96 V 0.315452 0.545222 97 V 0.317386 0.911627 98 V 0.322711 0.651738 99 V 0.328236 0.700385 100 V 0.331384 0.734520 101 V 0.333419 0.917543 102 V 0.341516 0.841720 103 V 0.342235 0.883812 104 V 0.347699 0.711950 105 V 0.356501 0.728721 106 V 0.361384 1.016626 107 V 0.365693 0.908480 108 V 0.369173 0.914592 109 V 0.371532 1.135439 110 V 0.375964 0.931723 111 V 0.380016 0.938760 112 V 0.387144 0.899156 113 V 0.389941 0.896028 114 V 0.393015 1.106250 115 V 0.404053 0.920043 116 V 0.411884 0.953919 117 V 0.416329 0.974930 118 V 0.427759 0.865384 119 V 0.431703 0.810053 120 V 0.433713 0.963110 121 V 0.439382 1.215449 122 V 0.452067 1.105189 123 V 0.459929 1.215546 124 V 0.460522 1.273195 125 V 0.469801 1.272938 126 V 0.471399 1.091287 127 V 0.474882 1.214009 128 V 0.476383 1.216191 129 V 0.495376 0.983780 130 V 0.496906 1.286192 131 V 0.507051 1.159799 132 V 0.507978 1.424790 133 V 0.524259 1.116179 134 V 0.534819 1.319246 135 V 0.555096 0.986116 136 V 0.556844 1.215210 137 V 0.573670 1.209979 138 V 0.582198 1.382772 139 V 0.590016 1.396630 140 V 0.599706 1.444536 141 V 0.606579 1.446058 142 V 0.611658 1.610951 143 V 0.618086 1.653120 144 V 0.627121 1.602917 145 V 0.631701 1.453881 146 V 0.641345 1.625186 147 V 0.645498 1.322761 148 V 0.651472 1.471284 149 V 0.660795 1.484462 150 V 0.668352 1.642025 151 V 0.681541 1.573803 152 V 0.688440 1.517615 153 V 0.692257 1.540320 154 V 0.707557 1.410960 155 V 0.712352 1.480310 156 V 0.722688 1.655166 157 V 0.726845 1.540442 158 V 0.733710 1.755182 159 V 0.737187 1.653165 160 V 0.742724 1.736486 161 V 0.746453 1.755632 162 V 0.759035 1.634506 163 V 0.761244 1.715465 164 V 0.769825 1.722116 165 V 0.779381 1.817367 166 V 0.788521 1.792638 167 V 0.789344 1.660106 168 V 0.794700 1.611152 169 V 0.806676 1.698106 170 V 0.812383 1.736087 171 V 0.816284 1.967306 172 V 0.822754 1.619528 173 V 0.827095 1.760872 174 V 0.832131 1.790855 175 V 0.840086 1.864569 176 V 0.847963 1.674629 177 V 0.855462 1.843110 178 V 0.861609 1.974684 179 V 0.868552 1.795707 180 V 0.881620 1.562043 181 V 0.888877 1.751270 182 V 0.896357 1.708473 183 V 0.905719 1.951764 184 V 0.923402 1.784085 185 V 0.926260 1.713943 186 V 0.932793 1.818841 187 V 0.939096 1.659576 188 V 0.942598 1.871400 189 V 0.949935 1.933651 190 V 0.954884 1.714414 191 V 0.969778 1.764180 192 V 0.976528 1.873390 193 V 0.984056 1.733329 194 V 0.993103 1.730131 195 V 0.999266 1.711659 196 V 1.005171 1.837720 197 V 1.017732 1.799352 198 V 1.031257 1.840428 199 V 1.059468 1.688794 200 V 1.067390 1.951347 201 V 1.080381 1.731477 202 V 1.088133 1.796399 203 V 1.093466 1.816616 204 V 1.115672 1.695414 205 V 1.136147 1.792518 206 V 1.144225 1.749895 207 V 1.149054 1.728248 208 V 1.168772 1.726851 209 V 1.179725 1.825352 210 V 1.190308 1.911114 211 V 1.210478 1.858031 212 V 1.222235 1.929383 213 V 1.226866 1.860760 214 V 1.245659 1.879425 215 V 1.254600 2.014959 216 V 1.265268 2.062428 217 V 1.279631 2.005441 218 V 1.289471 2.117986 219 V 1.293829 2.088505 220 V 1.300793 1.963476 221 V 1.308063 2.176591 222 V 1.314173 2.114275 223 V 1.324497 2.010937 224 V 1.332329 2.258463 225 V 1.344163 2.052270 226 V 1.351464 2.317899 227 V 1.367256 2.336321 228 V 1.389746 2.092768 229 V 1.410233 2.396847 230 V 1.421249 2.369869 231 V 1.427850 2.586532 232 V 1.434009 2.377474 233 V 1.446968 2.421930 234 V 1.451532 2.303092 235 V 1.470399 2.442768 236 V 1.470618 2.331766 237 V 1.473369 2.502395 238 V 1.481839 2.401405 239 V 1.503003 2.369437 240 V 1.514649 2.572808 241 V 1.517249 2.524544 242 V 1.523400 2.258062 243 V 1.527608 2.419715 244 V 1.540707 2.505469 245 V 1.551378 2.491964 246 V 1.589661 2.585123 247 V 1.592292 2.371912 248 V 1.623919 2.357636 249 V 1.638226 2.531492 250 V 1.645504 2.607194 251 V 1.660001 2.612645 252 V 1.682098 2.763941 253 V 1.701412 2.808297 254 V 1.707775 2.758214 255 V 1.724888 2.952583 256 V 1.736308 2.835594 257 V 1.748341 2.848112 258 V 1.770041 2.665372 259 V 1.784626 2.802994 260 V 1.800608 3.064525 261 V 1.832693 2.889713 262 V 1.842077 2.989624 263 V 1.855908 2.630593 264 V 1.863651 2.969060 265 V 1.871566 3.159371 266 V 1.885261 2.809933 267 V 1.900520 2.691643 268 V 1.914347 2.875352 269 V 1.932186 3.083005 270 V 1.937303 3.074691 271 V 1.957989 2.985523 272 V 1.977200 2.753409 273 V 1.984880 2.841913 274 V 2.006099 2.914493 275 V 2.024789 2.981301 276 V 2.035920 2.901920 277 V 2.071636 2.858712 278 V 2.079257 3.176375 279 V 2.096861 2.962101 280 V 2.104096 2.923361 281 V 2.119074 2.950756 282 V 2.144735 2.892484 283 V 2.234007 3.205288 284 V 2.248901 3.887104 285 V 2.263971 3.371430 286 V 2.285805 3.457820 287 V 2.308316 3.715604 288 V 2.318394 3.215823 289 V 2.334657 3.794198 290 V 2.362271 3.779677 291 V 2.379770 3.765080 292 V 2.380130 3.871634 293 V 2.404712 3.772886 294 V 2.419752 3.843247 295 V 2.430559 3.613939 296 V 2.447597 3.661086 297 V 2.460650 3.739914 298 V 2.466175 4.219763 299 V 2.476205 3.156154 300 V 2.489083 4.154251 301 V 2.495034 3.885827 302 V 2.502168 3.761388 303 V 2.520467 3.873209 304 V 2.575226 3.955981 305 V 2.590072 4.066864 306 V 2.608775 3.857427 307 V 2.644364 3.891556 308 V 2.646630 3.608149 309 V 2.687445 4.003904 310 V 2.714390 4.028034 311 V 2.721258 4.162236 312 V 2.737020 3.968495 313 V 2.739975 3.845273 314 V 2.772887 3.943537 315 V 2.794917 5.507202 316 V 2.806824 4.434906 317 V 2.824592 4.089271 318 V 2.854192 4.142983 319 V 2.883782 4.322211 320 V 2.888148 4.231711 321 V 2.893448 4.410451 322 V 2.908514 4.372893 323 V 2.940184 4.582488 324 V 2.944410 4.658078 325 V 2.961567 6.190331 326 V 2.991163 4.865918 327 V 3.004917 6.011715 328 V 3.013828 5.720672 329 V 3.042638 5.716536 330 V 3.056687 5.301464 331 V 3.075379 4.854389 332 V 3.100826 5.260050 333 V 3.108008 4.810174 334 V 3.129171 5.314014 335 V 3.149481 5.505027 336 V 3.173729 5.707168 337 V 3.189020 5.316769 338 V 3.214690 5.371615 339 V 3.234409 6.154001 340 V 3.244313 5.366407 341 V 3.259162 5.460952 342 V 3.274271 5.656896 343 V 3.305841 5.364659 344 V 3.326934 5.588418 345 V 3.336945 5.358051 346 V 3.356528 5.493541 347 V 3.369815 5.468216 348 V 3.390915 5.608987 349 V 3.399450 5.825544 350 V 3.404991 5.241572 351 V 3.418635 5.786471 352 V 3.432741 5.234268 353 V 3.443820 5.343953 354 V 3.453090 5.432179 355 V 3.460188 5.548745 356 V 3.474399 5.672827 357 V 3.491761 5.544806 358 V 3.502302 5.148716 359 V 3.509902 5.798573 360 V 3.535304 6.055458 361 V 3.560728 5.717936 362 V 3.565801 5.459044 363 V 3.584806 6.017809 364 V 3.594389 5.627202 365 V 3.612111 5.993693 366 V 3.625772 5.928248 367 V 3.633079 5.422460 368 V 3.646357 5.735479 369 V 3.660821 6.171731 370 V 3.670282 5.766173 371 V 3.700057 5.612543 372 V 3.703455 5.690910 373 V 3.708588 6.196740 374 V 3.715176 5.613179 375 V 3.724494 5.859646 376 V 3.749755 5.388471 377 V 3.763470 5.549023 378 V 3.793383 5.808363 379 V 3.808218 5.989091 380 V 3.822336 5.544018 381 V 3.832004 5.953169 382 V 3.847357 6.006040 383 V 3.870017 6.262646 384 V 3.878327 5.717465 385 V 3.896456 6.088007 386 V 3.910875 6.151030 387 V 3.923717 6.042586 388 V 3.946359 5.960106 389 V 3.955490 5.903857 390 V 3.964858 6.111019 391 V 3.992982 6.047161 392 V 4.015813 6.019287 393 V 4.045711 6.364050 394 V 4.058097 5.930994 395 V 4.077819 6.153797 396 V 4.088622 6.378086 397 V 4.103063 6.235530 398 V 4.129574 6.484521 399 V 4.134577 6.230271 400 V 4.199902 6.159120 401 V 4.208253 6.205685 402 V 4.231245 6.240300 403 V 4.245978 6.193598 404 V 4.261339 6.277032 405 V 4.308211 6.136844 406 V 4.338629 6.184792 407 V 4.361836 6.246049 408 V 4.415658 6.380274 409 V 4.419513 6.916029 410 V 4.478144 6.778460 411 V 4.578388 7.065582 412 V 4.616168 7.132180 413 V 4.670655 6.883618 414 V 4.812799 7.234589 415 V 4.937175 7.759296 416 V 4.957735 7.743547 417 V 5.033625 8.082106 418 V 5.134055 11.812503 419 V 5.279322 11.812784 420 V 5.321685 11.744395 421 V 5.397861 8.776615 422 V 5.523986 11.887361 423 V 5.597484 11.518116 424 V 5.706469 11.892629 425 V 5.967497 12.098660 426 V 5.978921 12.068269 427 V 6.130482 12.124521 428 V 7.030208 10.221280 429 V 7.079042 10.403261 430 V 7.129515 10.330745 431 V 7.130224 10.466542 432 V 7.174932 10.481844 433 V 7.189599 10.424816 434 V 7.246488 10.448740 435 V 7.250920 10.451058 436 V 7.276025 10.490490 437 V 7.361177 10.579605 438 V 7.464590 10.650451 439 V 7.517395 10.761586 440 V 7.542683 10.900625 441 V 7.613711 11.005134 442 V 7.629984 10.842325 443 V 23.814907 60.280456 444 V 24.032718 60.317090 445 V 24.081603 60.350560 446 V 24.089447 60.351455 447 V 24.139961 60.357555 448 V 24.144647 60.366634 449 V 24.193886 60.390317 450 V 24.248541 60.448694 451 V 24.277674 60.452271 452 V 24.330439 60.435097 453 V 24.411256 60.496863 454 V 50.142341 123.681700 455 V 50.180385 123.692557 456 V 50.265711 123.678597 Total kinetic energy from orbitals= 6.502690577827D+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: C11H13O3(-1) aldol addition enolate Storage needed: 626478 in NPA, 833868 in NBO (********** available) GSVD: LWork= 97494 too small for GESVD, short by 121293 words or 121293 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.01863 2 C 1 S Val( 2S) 1.07139 -0.18740 3 C 1 S Ryd( 3S) 0.00210 0.97837 4 C 1 S Ryd( 4S) 0.00004 1.00513 5 C 1 S Ryd( 5S) 0.00000 23.32132 6 C 1 px Val( 2p) 1.00633 -0.01923 7 C 1 px Ryd( 4p) 0.00185 0.92173 8 C 1 px Ryd( 3p) 0.00031 0.91949 9 C 1 px Ryd( 5p) 0.00004 2.36784 10 C 1 py Val( 2p) 1.01406 -0.01558 11 C 1 py Ryd( 3p) 0.00187 0.71544 12 C 1 py Ryd( 4p) 0.00046 0.90606 13 C 1 py Ryd( 5p) 0.00005 2.42698 14 C 1 pz Val( 2p) 1.09018 -0.02104 15 C 1 pz Ryd( 3p) 0.00210 0.75354 16 C 1 pz Ryd( 4p) 0.00048 0.92399 17 C 1 pz Ryd( 5p) 0.00004 2.42773 18 C 1 dxy Ryd( 4d) 0.00088 2.73954 19 C 1 dxy Ryd( 3d) 0.00020 2.70408 20 C 1 dxz Ryd( 4d) 0.00087 2.70740 21 C 1 dxz Ryd( 3d) 0.00021 2.63180 22 C 1 dyz Ryd( 3d) 0.00051 2.69267 23 C 1 dyz Ryd( 4d) 0.00020 2.79163 24 C 1 dx2y2 Ryd( 4d) 0.00137 2.65047 25 C 1 dx2y2 Ryd( 3d) 0.00007 2.59722 26 C 1 dz2 Ryd( 4d) 0.00117 2.66744 27 C 1 dz2 Ryd( 3d) 0.00008 2.58313 28 O 2 S Cor( 1S) 1.99972 -18.85979 29 O 2 S Val( 2S) 1.59278 -0.77286 30 O 2 S Ryd( 3S) 0.00338 1.35667 31 O 2 S Ryd( 4S) 0.00003 1.67163 32 O 2 S Ryd( 5S) 0.00000 49.38825 33 O 2 px Val( 2p) 1.43214 -0.21575 34 O 2 px Ryd( 4p) 0.00224 1.03600 35 O 2 px Ryd( 3p) 0.00090 0.98011 36 O 2 px Ryd( 5p) 0.00005 5.10625 37 O 2 py Val( 2p) 1.73591 -0.22246 38 O 2 py Ryd( 3p) 0.00335 0.84161 39 O 2 py Ryd( 4p) 0.00054 0.95897 40 O 2 py Ryd( 5p) 0.00003 5.14040 41 O 2 pz Val( 2p) 1.77811 -0.22920 42 O 2 pz Ryd( 3p) 0.00377 0.75529 43 O 2 pz Ryd( 4p) 0.00058 0.93952 44 O 2 pz Ryd( 5p) 0.00005 5.15579 45 O 2 dxy Ryd( 3d) 0.00167 2.00163 46 O 2 dxy Ryd( 4d) 0.00006 7.10348 47 O 2 dxz Ryd( 3d) 0.00228 2.04913 48 O 2 dxz Ryd( 4d) 0.00007 7.11384 49 O 2 dyz Ryd( 3d) 0.00297 1.89020 50 O 2 dyz Ryd( 4d) 0.00003 7.02485 51 O 2 dx2y2 Ryd( 3d) 0.00195 1.96735 52 O 2 dx2y2 Ryd( 4d) 0.00008 7.07087 53 O 2 dz2 Ryd( 3d) 0.00256 1.78263 54 O 2 dz2 Ryd( 4d) 0.00005 6.98052 55 C 3 S Cor( 1S) 1.99872 -9.98957 56 C 3 S Val( 2S) 0.82767 -0.02279 57 C 3 S Ryd( 3S) 0.00082 1.29101 58 C 3 S Ryd( 4S) 0.00007 6.43015 59 C 3 S Ryd( 5S) 0.00001 15.60077 60 C 3 px Val( 2p) 0.76705 0.07166 61 C 3 px Ryd( 4p) 0.00672 1.27143 62 C 3 px Ryd( 3p) 0.00018 1.00160 63 C 3 px Ryd( 5p) 0.00009 3.35882 64 C 3 py Val( 2p) 1.05564 0.01404 65 C 3 py Ryd( 4p) 0.00281 1.02573 66 C 3 py Ryd( 3p) 0.00027 0.62317 67 C 3 py Ryd( 5p) 0.00012 2.96204 68 C 3 pz Val( 2p) 1.03719 0.02624 69 C 3 pz Ryd( 4p) 0.00429 1.09878 70 C 3 pz Ryd( 3p) 0.00024 0.67069 71 C 3 pz Ryd( 5p) 0.00013 3.01191 72 C 3 dxy Ryd( 3d) 0.00097 2.54202 73 C 3 dxy Ryd( 4d) 0.00029 3.03377 74 C 3 dxz Ryd( 3d) 0.00081 2.58239 75 C 3 dxz Ryd( 4d) 0.00042 3.22969 76 C 3 dyz Ryd( 3d) 0.00082 2.85139 77 C 3 dyz Ryd( 4d) 0.00074 3.04351 78 C 3 dx2y2 Ryd( 3d) 0.00086 2.47987 79 C 3 dx2y2 Ryd( 4d) 0.00042 3.06911 80 C 3 dz2 Ryd( 3d) 0.00058 2.36858 81 C 3 dz2 Ryd( 4d) 0.00026 2.82464 82 C 4 S Cor( 1S) 1.99904 -9.91856 83 C 4 S Val( 2S) 0.94114 -0.05388 84 C 4 S Ryd( 3S) 0.00112 1.41345 85 C 4 S Ryd( 4S) 0.00007 1.61124 86 C 4 S Ryd( 5S) 0.00002 20.90525 87 C 4 px Val( 2p) 1.11694 0.04402 88 C 4 px Ryd( 4p) 0.00306 1.18953 89 C 4 px Ryd( 3p) 0.00048 0.85156 90 C 4 px Ryd( 5p) 0.00012 3.39011 91 C 4 py Val( 2p) 1.12214 0.01686 92 C 4 py Ryd( 4p) 0.00334 0.90826 93 C 4 py Ryd( 3p) 0.00052 0.66237 94 C 4 py Ryd( 5p) 0.00005 3.07771 95 C 4 pz Val( 2p) 1.10512 0.02502 96 C 4 pz Ryd( 4p) 0.00351 0.93341 97 C 4 pz Ryd( 3p) 0.00042 0.75197 98 C 4 pz Ryd( 5p) 0.00009 3.15711 99 C 4 dxy Ryd( 3d) 0.00066 1.79006 100 C 4 dxy Ryd( 4d) 0.00039 3.46253 101 C 4 dxz Ryd( 3d) 0.00074 2.11640 102 C 4 dxz Ryd( 4d) 0.00050 3.55231 103 C 4 dyz Ryd( 3d) 0.00125 1.97756 104 C 4 dyz Ryd( 4d) 0.00015 3.52320 105 C 4 dx2y2 Ryd( 3d) 0.00073 2.02273 106 C 4 dx2y2 Ryd( 4d) 0.00017 3.50425 107 C 4 dz2 Ryd( 3d) 0.00060 1.70412 108 C 4 dz2 Ryd( 4d) 0.00009 3.33665 109 C 5 S Cor( 1S) 1.99904 -9.90829 110 C 5 S Val( 2S) 0.93363 -0.03706 111 C 5 S Ryd( 4S) 0.00135 1.58273 112 C 5 S Ryd( 3S) 0.00006 0.74821 113 C 5 S Ryd( 5S) 0.00001 21.38483 114 C 5 px Val( 2p) 1.06473 0.06686 115 C 5 px Ryd( 4p) 0.00404 1.09718 116 C 5 px Ryd( 3p) 0.00027 0.79526 117 C 5 px Ryd( 5p) 0.00014 3.49333 118 C 5 py Val( 2p) 1.06916 0.03385 119 C 5 py Ryd( 4p) 0.00363 0.93168 120 C 5 py Ryd( 3p) 0.00061 0.58940 121 C 5 py Ryd( 5p) 0.00007 3.12351 122 C 5 pz Val( 2p) 1.10598 0.04075 123 C 5 pz Ryd( 4p) 0.00429 1.09729 124 C 5 pz Ryd( 3p) 0.00053 0.62249 125 C 5 pz Ryd( 5p) 0.00008 3.20951 126 C 5 dxy Ryd( 3d) 0.00057 1.95202 127 C 5 dxy Ryd( 4d) 0.00044 3.50520 128 C 5 dxz Ryd( 3d) 0.00065 1.85023 129 C 5 dxz Ryd( 4d) 0.00036 3.56862 130 C 5 dyz Ryd( 3d) 0.00119 1.82854 131 C 5 dyz Ryd( 4d) 0.00017 3.59438 132 C 5 dx2y2 Ryd( 3d) 0.00079 2.11109 133 C 5 dx2y2 Ryd( 4d) 0.00023 3.61696 134 C 5 dz2 Ryd( 3d) 0.00050 1.71003 135 C 5 dz2 Ryd( 4d) 0.00021 3.36324 136 C 6 S Cor( 1S) 1.99897 -9.89915 137 C 6 S Val( 2S) 0.89381 -0.00410 138 C 6 S Ryd( 3S) 0.00439 0.62295 139 C 6 S Ryd( 4S) 0.00216 1.20799 140 C 6 S Ryd( 5S) 0.00001 22.24012 141 C 6 px Val( 2p) 1.06543 0.08034 142 C 6 px Ryd( 4p) 0.00746 1.40722 143 C 6 px Ryd( 3p) 0.00017 0.94414 144 C 6 px Ryd( 5p) 0.00008 3.77593 145 C 6 py Val( 2p) 1.01516 0.05549 146 C 6 py Ryd( 4p) 0.00419 0.96876 147 C 6 py Ryd( 3p) 0.00019 0.65673 148 C 6 py Ryd( 5p) 0.00009 3.47262 149 C 6 pz Val( 2p) 1.02459 0.06246 150 C 6 pz Ryd( 4p) 0.00307 1.00145 151 C 6 pz Ryd( 3p) 0.00043 0.71479 152 C 6 pz Ryd( 5p) 0.00011 3.54561 153 C 6 dxy Ryd( 3d) 0.00071 1.98235 154 C 6 dxy Ryd( 4d) 0.00041 3.70053 155 C 6 dxz Ryd( 3d) 0.00070 1.91077 156 C 6 dxz Ryd( 4d) 0.00046 3.70843 157 C 6 dyz Ryd( 3d) 0.00098 2.33062 158 C 6 dyz Ryd( 4d) 0.00032 3.53429 159 C 6 dx2y2 Ryd( 3d) 0.00053 1.84508 160 C 6 dx2y2 Ryd( 4d) 0.00044 3.66749 161 C 6 dz2 Ryd( 3d) 0.00033 1.73604 162 C 6 dz2 Ryd( 4d) 0.00035 3.51828 163 C 7 S Cor( 1S) 1.99903 -9.90061 164 C 7 S Val( 2S) 0.94147 -0.02939 165 C 7 S Ryd( 3S) 0.00110 1.60943 166 C 7 S Ryd( 4S) 0.00006 5.15814 167 C 7 S Ryd( 5S) 0.00001 17.16583 168 C 7 px Val( 2p) 1.08961 0.07629 169 C 7 px Ryd( 4p) 0.00487 1.26382 170 C 7 px Ryd( 3p) 0.00046 0.69994 171 C 7 px Ryd( 5p) 0.00013 3.66407 172 C 7 py Val( 2p) 1.06703 0.04414 173 C 7 py Ryd( 4p) 0.00366 0.92829 174 C 7 py Ryd( 3p) 0.00051 0.51695 175 C 7 py Ryd( 5p) 0.00005 3.28724 176 C 7 pz Val( 2p) 1.05344 0.05192 177 C 7 pz Ryd( 4p) 0.00382 0.90164 178 C 7 pz Ryd( 3p) 0.00053 0.56334 179 C 7 pz Ryd( 5p) 0.00007 3.32719 180 C 7 dxy Ryd( 3d) 0.00059 1.74898 181 C 7 dxy Ryd( 4d) 0.00046 3.53988 182 C 7 dxz Ryd( 3d) 0.00067 2.02936 183 C 7 dxz Ryd( 4d) 0.00048 3.60082 184 C 7 dyz Ryd( 3d) 0.00118 1.83819 185 C 7 dyz Ryd( 4d) 0.00018 3.55675 186 C 7 dx2y2 Ryd( 3d) 0.00087 2.02118 187 C 7 dx2y2 Ryd( 4d) 0.00016 3.57026 188 C 7 dz2 Ryd( 3d) 0.00054 1.67881 189 C 7 dz2 Ryd( 4d) 0.00013 3.42850 190 C 8 S Cor( 1S) 1.99904 -9.91114 191 C 8 S Val( 2S) 0.94325 -0.04761 192 C 8 S Ryd( 4S) 0.00125 1.50123 193 C 8 S Ryd( 3S) 0.00006 0.88176 194 C 8 S Ryd( 5S) 0.00001 21.43976 195 C 8 px Val( 2p) 1.09073 0.05744 196 C 8 px Ryd( 4p) 0.00492 1.15163 197 C 8 px Ryd( 3p) 0.00031 0.85500 198 C 8 px Ryd( 5p) 0.00017 3.26462 199 C 8 py Val( 2p) 1.08374 0.02667 200 C 8 py Ryd( 4p) 0.00310 0.91825 201 C 8 py Ryd( 3p) 0.00037 0.67332 202 C 8 py Ryd( 5p) 0.00007 3.01748 203 C 8 pz Val( 2p) 1.11566 0.03153 204 C 8 pz Ryd( 4p) 0.00391 1.05575 205 C 8 pz Ryd( 3p) 0.00039 0.64907 206 C 8 pz Ryd( 5p) 0.00006 3.11181 207 C 8 dxy Ryd( 3d) 0.00078 1.96315 208 C 8 dxy Ryd( 4d) 0.00040 3.55767 209 C 8 dxz Ryd( 3d) 0.00065 1.85138 210 C 8 dxz Ryd( 4d) 0.00038 3.61520 211 C 8 dyz Ryd( 3d) 0.00119 1.74669 212 C 8 dyz Ryd( 4d) 0.00019 3.59073 213 C 8 dx2y2 Ryd( 3d) 0.00070 2.04257 214 C 8 dx2y2 Ryd( 4d) 0.00024 3.60169 215 C 8 dz2 Ryd( 3d) 0.00055 1.61627 216 C 8 dz2 Ryd( 4d) 0.00021 3.39284 217 H 9 S Val( 1S) 0.79662 0.14937 218 H 9 S Ryd( 2S) 0.00104 1.56187 219 H 9 S Ryd( 3S) 0.00016 1.71279 220 H 9 px Ryd( 2p) 0.00012 2.74964 221 H 9 py Ryd( 2p) 0.00025 2.45840 222 H 9 pz Ryd( 2p) 0.00033 2.61140 223 H 10 S Val( 1S) 0.77021 0.19478 224 H 10 S Ryd( 2S) 0.00169 1.65982 225 H 10 S Ryd( 3S) 0.00025 1.67931 226 H 10 px Ryd( 2p) 0.00023 2.85213 227 H 10 py Ryd( 2p) 0.00027 2.53161 228 H 10 pz Ryd( 2p) 0.00019 2.55414 229 C 11 S Cor( 1S) 1.99904 -9.93856 230 C 11 S Val( 2S) 0.92643 -0.03862 231 C 11 S Ryd( 3S) 0.00299 1.30199 232 C 11 S Ryd( 4S) 0.00003 1.65493 233 C 11 S Ryd( 5S) 0.00001 22.63421 234 C 11 px Val( 2p) 0.99158 0.08047 235 C 11 px Ryd( 4p) 0.00388 1.09721 236 C 11 px Ryd( 3p) 0.00023 0.78586 237 C 11 px Ryd( 5p) 0.00015 3.22387 238 C 11 py Val( 2p) 0.82188 0.09006 239 C 11 py Ryd( 4p) 0.00710 1.00207 240 C 11 py Ryd( 3p) 0.00095 0.90477 241 C 11 py Ryd( 5p) 0.00019 3.21117 242 C 11 pz Val( 2p) 1.12293 0.06351 243 C 11 pz Ryd( 4p) 0.00442 1.04739 244 C 11 pz Ryd( 3p) 0.00038 0.81722 245 C 11 pz Ryd( 5p) 0.00015 3.17597 246 C 11 dxy Ryd( 3d) 0.00072 2.29894 247 C 11 dxy Ryd( 4d) 0.00034 3.21848 248 C 11 dxz Ryd( 3d) 0.00061 2.21566 249 C 11 dxz Ryd( 4d) 0.00022 3.06803 250 C 11 dyz Ryd( 3d) 0.00169 2.25769 251 C 11 dyz Ryd( 4d) 0.00017 2.96836 252 C 11 dx2y2 Ryd( 3d) 0.00135 2.34991 253 C 11 dx2y2 Ryd( 4d) 0.00040 3.36957 254 C 11 dz2 Ryd( 3d) 0.00195 2.30698 255 C 11 dz2 Ryd( 4d) 0.00017 3.20350 256 O 12 S Cor( 1S) 1.99979 -18.72423 257 O 12 S Val( 2S) 1.68273 -0.72203 258 O 12 S Ryd( 3S) 0.00342 0.84418 259 O 12 S Ryd( 4S) 0.00007 2.64578 260 O 12 S Ryd( 5S) 0.00000 49.67945 261 O 12 px Val( 2p) 1.60424 -0.11047 262 O 12 px Ryd( 3p) 0.00171 0.86494 263 O 12 px Ryd( 4p) 0.00014 1.48699 264 O 12 px Ryd( 5p) 0.00004 5.55026 265 O 12 py Val( 2p) 1.59160 -0.12300 266 O 12 py Ryd( 3p) 0.00136 0.83099 267 O 12 py Ryd( 4p) 0.00030 1.15970 268 O 12 py Ryd( 5p) 0.00009 5.19705 269 O 12 pz Val( 2p) 1.91158 -0.11697 270 O 12 pz Ryd( 3p) 0.00367 0.63650 271 O 12 pz Ryd( 4p) 0.00023 1.34316 272 O 12 pz Ryd( 5p) 0.00001 5.22805 273 O 12 dxy Ryd( 3d) 0.00345 2.08016 274 O 12 dxy Ryd( 4d) 0.00002 7.20370 275 O 12 dxz Ryd( 3d) 0.00074 1.79601 276 O 12 dxz Ryd( 4d) 0.00001 7.01184 277 O 12 dyz Ryd( 3d) 0.00256 2.00496 278 O 12 dyz Ryd( 4d) 0.00003 7.13394 279 O 12 dx2y2 Ryd( 3d) 0.00393 2.23165 280 O 12 dx2y2 Ryd( 4d) 0.00003 7.23873 281 O 12 dz2 Ryd( 3d) 0.00261 1.95354 282 O 12 dz2 Ryd( 4d) 0.00001 7.09440 283 H 13 S Val( 1S) 0.49222 0.31466 284 H 13 S Ryd( 3S) 0.00334 2.22108 285 H 13 S Ryd( 2S) 0.00015 1.33800 286 H 13 px Ryd( 2p) 0.00043 3.16390 287 H 13 py Ryd( 2p) 0.00039 2.60281 288 H 13 pz Ryd( 2p) 0.00047 2.23492 289 C 14 S Cor( 1S) 1.99895 -9.83092 290 C 14 S Val( 2S) 0.95963 0.00768 291 C 14 S Ryd( 4S) 0.00108 1.23621 292 C 14 S Ryd( 3S) 0.00021 0.87262 293 C 14 S Ryd( 5S) 0.00001 22.87442 294 C 14 px Val( 2p) 1.10138 0.11245 295 C 14 px Ryd( 3p) 0.00388 0.89138 296 C 14 px Ryd( 4p) 0.00049 1.07391 297 C 14 px Ryd( 5p) 0.00012 3.68754 298 C 14 py Val( 2p) 1.13640 0.12039 299 C 14 py Ryd( 4p) 0.00413 0.91977 300 C 14 py Ryd( 3p) 0.00084 0.75233 301 C 14 py Ryd( 5p) 0.00009 3.50679 302 C 14 pz Val( 2p) 1.26947 0.07362 303 C 14 pz Ryd( 3p) 0.00868 0.61779 304 C 14 pz Ryd( 4p) 0.00032 0.73654 305 C 14 pz Ryd( 5p) 0.00005 3.15632 306 C 14 dxy Ryd( 3d) 0.00088 1.76961 307 C 14 dxy Ryd( 4d) 0.00044 3.86495 308 C 14 dxz Ryd( 3d) 0.00065 1.65357 309 C 14 dxz Ryd( 4d) 0.00015 3.63587 310 C 14 dyz Ryd( 3d) 0.00093 1.49543 311 C 14 dyz Ryd( 4d) 0.00014 3.56279 312 C 14 dx2y2 Ryd( 3d) 0.00120 2.08889 313 C 14 dx2y2 Ryd( 4d) 0.00028 3.88637 314 C 14 dz2 Ryd( 3d) 0.00109 1.67478 315 C 14 dz2 Ryd( 4d) 0.00010 3.64496 316 C 15 S Cor( 1S) 1.99902 -9.91372 317 C 15 S Val( 2S) 0.83008 0.05207 318 C 15 S Ryd( 3S) 0.00267 1.16682 319 C 15 S Ryd( 4S) 0.00019 2.55052 320 C 15 S Ryd( 5S) 0.00002 20.45094 321 C 15 px Val( 2p) 0.99514 0.13961 322 C 15 px Ryd( 4p) 0.00803 1.30742 323 C 15 px Ryd( 3p) 0.00106 0.66944 324 C 15 px Ryd( 5p) 0.00015 3.03509 325 C 15 py Val( 2p) 0.84984 0.14394 326 C 15 py Ryd( 4p) 0.01092 1.20780 327 C 15 py Ryd( 3p) 0.00044 0.63175 328 C 15 py Ryd( 5p) 0.00014 3.08361 329 C 15 pz Val( 2p) 0.91242 0.09266 330 C 15 pz Ryd( 4p) 0.00256 0.93823 331 C 15 pz Ryd( 3p) 0.00053 0.57673 332 C 15 pz Ryd( 5p) 0.00014 2.79406 333 C 15 dxy Ryd( 4d) 0.00085 3.35565 334 C 15 dxy Ryd( 3d) 0.00056 2.61796 335 C 15 dxz Ryd( 4d) 0.00093 3.14328 336 C 15 dxz Ryd( 3d) 0.00042 2.11217 337 C 15 dyz Ryd( 4d) 0.00090 3.14935 338 C 15 dyz Ryd( 3d) 0.00017 2.01444 339 C 15 dx2y2 Ryd( 4d) 0.00128 3.34106 340 C 15 dx2y2 Ryd( 3d) 0.00033 2.55357 341 C 15 dz2 Ryd( 4d) 0.00040 3.20574 342 C 15 dz2 Ryd( 3d) 0.00037 2.02103 343 O 16 S Cor( 1S) 1.99977 -18.65540 344 O 16 S Val( 2S) 1.71373 -0.67678 345 O 16 S Ryd( 4S) 0.00088 1.62181 346 O 16 S Ryd( 3S) 0.00029 1.46001 347 O 16 S Ryd( 5S) 0.00000 49.85426 348 O 16 px Val( 2p) 1.77743 -0.07049 349 O 16 px Ryd( 3p) 0.00259 0.79844 350 O 16 px Ryd( 4p) 0.00017 1.58021 351 O 16 px Ryd( 5p) 0.00002 5.39848 352 O 16 py Val( 2p) 1.60149 -0.07313 353 O 16 py Ryd( 3p) 0.00237 0.71388 354 O 16 py Ryd( 4p) 0.00045 1.60935 355 O 16 py Ryd( 5p) 0.00005 5.45107 356 O 16 pz Val( 2p) 1.71840 -0.05785 357 O 16 pz Ryd( 3p) 0.00469 0.63653 358 O 16 pz Ryd( 4p) 0.00032 1.38234 359 O 16 pz Ryd( 5p) 0.00001 5.23655 360 O 16 dxy Ryd( 3d) 0.00393 2.22974 361 O 16 dxy Ryd( 4d) 0.00003 7.25312 362 O 16 dxz Ryd( 3d) 0.00156 1.86386 363 O 16 dxz Ryd( 4d) 0.00001 7.07219 364 O 16 dyz Ryd( 3d) 0.00258 1.99295 365 O 16 dyz Ryd( 4d) 0.00004 7.15809 366 O 16 dx2y2 Ryd( 3d) 0.00424 2.10309 367 O 16 dx2y2 Ryd( 4d) 0.00006 7.25554 368 O 16 dz2 Ryd( 3d) 0.00188 1.97144 369 O 16 dz2 Ryd( 4d) 0.00002 7.12726 370 C 17 S Cor( 1S) 1.99930 -9.87218 371 C 17 S Val( 2S) 1.10245 -0.10080 372 C 17 S Ryd( 3S) 0.00065 0.84086 373 C 17 S Ryd( 4S) 0.00041 1.17110 374 C 17 S Ryd( 5S) 0.00000 23.39511 375 C 17 px Val( 2p) 1.17749 0.06017 376 C 17 px Ryd( 4p) 0.00346 0.65780 377 C 17 px Ryd( 3p) 0.00020 0.63984 378 C 17 px Ryd( 5p) 0.00005 3.18119 379 C 17 py Val( 2p) 1.14414 0.06061 380 C 17 py Ryd( 3p) 0.00172 0.66900 381 C 17 py Ryd( 4p) 0.00025 0.68902 382 C 17 py Ryd( 5p) 0.00006 3.19073 383 C 17 pz Val( 2p) 1.17923 0.05618 384 C 17 pz Ryd( 4p) 0.00125 0.61677 385 C 17 pz Ryd( 3p) 0.00011 0.60765 386 C 17 pz Ryd( 5p) 0.00005 3.09919 387 C 17 dxy Ryd( 3d) 0.00145 2.03253 388 C 17 dxy Ryd( 4d) 0.00005 3.24827 389 C 17 dxz Ryd( 3d) 0.00129 1.93952 390 C 17 dxz Ryd( 4d) 0.00006 3.19291 391 C 17 dyz Ryd( 3d) 0.00087 1.85274 392 C 17 dyz Ryd( 4d) 0.00012 3.08052 393 C 17 dx2y2 Ryd( 3d) 0.00061 1.81461 394 C 17 dx2y2 Ryd( 4d) 0.00009 3.05457 395 C 17 dz2 Ryd( 3d) 0.00085 1.82646 396 C 17 dz2 Ryd( 4d) 0.00006 3.06887 397 H 18 S Val( 1S) 0.80981 0.17025 398 H 18 S Ryd( 2S) 0.00201 0.83189 399 H 18 S Ryd( 3S) 0.00017 2.26252 400 H 18 px Ryd( 2p) 0.00015 2.24256 401 H 18 py Ryd( 2p) 0.00014 2.24568 402 H 18 pz Ryd( 2p) 0.00023 2.76258 403 H 19 S Val( 1S) 0.82081 0.16648 404 H 19 S Ryd( 2S) 0.00151 0.73919 405 H 19 S Ryd( 3S) 0.00009 2.33629 406 H 19 px Ryd( 2p) 0.00014 2.43559 407 H 19 py Ryd( 2p) 0.00022 2.73773 408 H 19 pz Ryd( 2p) 0.00010 2.15454 409 H 20 S Val( 1S) 0.81103 0.16861 410 H 20 S Ryd( 2S) 0.00196 0.81878 411 H 20 S Ryd( 3S) 0.00015 2.27278 412 H 20 px Ryd( 2p) 0.00024 2.64755 413 H 20 py Ryd( 2p) 0.00013 2.21614 414 H 20 pz Ryd( 2p) 0.00015 2.38075 415 H 21 S Val( 1S) 0.81791 0.21359 416 H 21 S Ryd( 2S) 0.00067 1.41134 417 H 21 S Ryd( 3S) 0.00022 1.93564 418 H 21 px Ryd( 2p) 0.00013 2.76207 419 H 21 py Ryd( 2p) 0.00036 2.92870 420 H 21 pz Ryd( 2p) 0.00027 2.29588 421 H 22 S Val( 1S) 0.86339 0.15600 422 H 22 S Ryd( 2S) 0.00361 0.57692 423 H 22 S Ryd( 3S) 0.00016 2.53233 424 H 22 px Ryd( 2p) 0.00016 2.48357 425 H 22 py Ryd( 2p) 0.00015 2.50567 426 H 22 pz Ryd( 2p) 0.00033 3.13600 427 H 23 S Val( 1S) 0.80119 0.15896 428 H 23 S Ryd( 2S) 0.00228 0.63497 429 H 23 S Ryd( 3S) 0.00031 2.44902 430 H 23 px Ryd( 2p) 0.00009 2.75385 431 H 23 py Ryd( 2p) 0.00021 2.47612 432 H 23 pz Ryd( 2p) 0.00027 2.68535 433 H 24 S Val( 1S) 0.80274 0.13794 434 H 24 S Ryd( 2S) 0.00095 1.32566 435 H 24 S Ryd( 3S) 0.00017 1.88584 436 H 24 px Ryd( 2p) 0.00018 2.79149 437 H 24 py Ryd( 2p) 0.00031 2.49059 438 H 24 pz Ryd( 2p) 0.00024 2.54371 439 H 25 S Val( 1S) 0.82401 0.08565 440 H 25 S Ryd( 2S) 0.00049 0.55915 441 H 25 S Ryd( 3S) 0.00013 2.33035 442 H 25 px Ryd( 2p) 0.00037 2.75574 443 H 25 py Ryd( 2p) 0.00013 1.91825 444 H 25 pz Ryd( 2p) 0.00024 2.07858 445 H 26 S Val( 1S) 0.83677 0.07820 446 H 26 S Ryd( 2S) 0.00211 0.62110 447 H 26 S Ryd( 3S) 0.00014 2.36633 448 H 26 px Ryd( 2p) 0.00017 2.01074 449 H 26 py Ryd( 2p) 0.00018 1.95725 450 H 26 pz Ryd( 2p) 0.00045 2.84673 451 H 27 S Val( 1S) 0.83551 0.07909 452 H 27 S Ryd( 2S) 0.00213 0.62211 453 H 27 S Ryd( 3S) 0.00014 2.36670 454 H 27 px Ryd( 2p) 0.00023 2.01690 455 H 27 py Ryd( 2p) 0.00042 2.86807 456 H 27 pz Ryd( 2p) 0.00015 1.93300 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 14 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 11 Population inversion found on atom H 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom O 16 Population inversion found on atom C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19611 1.99927 4.18196 0.01489 6.19611 O 2 -0.56531 1.99972 6.53894 0.02665 8.56531 C 3 0.29182 1.99872 3.68755 0.02191 5.70818 C 4 -0.30244 1.99904 4.28534 0.01807 6.30244 C 5 -0.19274 1.99904 4.17350 0.02020 6.19274 C 6 -0.02554 1.99897 3.99898 0.02759 6.02554 C 7 -0.17113 1.99903 4.15155 0.02054 6.17113 C 8 -0.25235 1.99904 4.23338 0.01993 6.25235 H 9 0.20149 0.00000 0.79662 0.00190 0.79851 H 10 0.22717 0.00000 0.77021 0.00262 0.77283 C 11 0.11005 1.99904 3.86281 0.02810 5.88995 O 12 -0.81436 1.99979 6.79014 0.02443 8.81436 H 13 0.50300 0.00000 0.49222 0.00478 0.49700 C 14 -0.49159 1.99895 4.46687 0.02577 6.49159 C 15 0.38044 1.99902 3.58749 0.03305 5.61956 O 16 -0.83701 1.99977 6.81105 0.02619 8.83701 C 17 -0.61629 1.99930 4.60331 0.01368 6.61629 H 18 0.18749 0.00000 0.80981 0.00270 0.81251 H 19 0.17713 0.00000 0.82081 0.00206 0.82287 H 20 0.18635 0.00000 0.81103 0.00262 0.81365 H 21 0.18044 0.00000 0.81791 0.00165 0.81956 H 22 0.13221 0.00000 0.86339 0.00440 0.86779 H 23 0.19566 0.00000 0.80119 0.00316 0.80434 H 24 0.19540 0.00000 0.80274 0.00186 0.80460 H 25 0.17464 0.00000 0.82401 0.00135 0.82536 H 26 0.16018 0.00000 0.83677 0.00305 0.83982 H 27 0.16142 0.00000 0.83551 0.00307 0.83858 ======================================================================= * Total * -1.00000 27.98869 75.65509 0.35622 104.00000 Natural Population -------------------------------------------------------- Core 27.98869 ( 99.9596% of 28) Valence 75.65509 ( 99.5462% of 76) Natural Minimal Basis 103.64378 ( 99.6575% of 104) Natural Rydberg Basis 0.35622 ( 0.3425% of 104) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.11) O 2 [core]2S( 1.59)2p( 4.95)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.86)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.34)4p( 0.01) C 5 [core]2S( 0.93)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.89)2p( 3.11)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.21)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.29)4p( 0.01) H 9 1S( 0.80) H 10 1S( 0.77) C 11 [core]2S( 0.93)2p( 2.94)3d( 0.01)4p( 0.02) O 12 [core]2S( 1.68)2p( 5.11)3p( 0.01)3d( 0.01) H 13 1S( 0.49) C 14 [core]2S( 0.96)2p( 3.51)3p( 0.01) C 15 [core]2S( 0.83)2p( 2.76)4p( 0.02) O 16 [core]2S( 1.71)2p( 5.10)3p( 0.01)3d( 0.01) C 17 [core]2S( 1.10)2p( 3.50)3d( 0.01) H 18 1S( 0.81) H 19 1S( 0.82) H 20 1S( 0.81) H 21 1S( 0.82) H 22 1S( 0.86) H 23 1S( 0.80) H 24 1S( 0.80) H 25 1S( 0.82) H 26 1S( 0.84) H 27 1S( 0.84) 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 99.58959 4.41041 14 30 0 8 8 5 0.47 2(2) 1.90 99.58959 4.41041 14 30 0 8 8 5 0.47 3(1) 1.80 99.85002 4.14998 14 28 0 10 4 4 0.47 4(2) 1.80 99.85002 4.14998 14 28 0 10 4 4 0.47 5(1) 1.70 101.09211 2.90789 14 30 0 8 2 4 0.43 6(2) 1.70 101.09211 2.90789 14 30 0 8 2 4 0.43 7(1) 1.60 101.75392 2.24608 14 31 0 7 0 4 0.40 8(2) 1.60 101.11046 2.88954 14 30 0 8 1 4 0.43 9(3) 1.60 101.75392 2.24608 14 31 0 7 0 4 0.40 10(1) 1.50 101.32957 2.67043 14 30 0 8 0 5 0.64 11(2) 1.50 101.32957 2.67043 14 30 0 8 0 5 0.64 12(1) 1.60 101.75392 2.24608 14 31 0 7 0 4 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 14 -------------------------------------------------------- Core 27.98871 ( 99.960% of 28) Valence Lewis 73.76521 ( 97.059% of 76) ================== ============================ Total Lewis 101.75392 ( 97.840% of 104) ----------------------------------------------------- Valence non-Lewis 2.02132 ( 1.944% of 104) Rydberg non-Lewis 0.22476 ( 0.216% of 104) ================== ============================ Total non-Lewis 2.24608 ( 2.160% of 104) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99364) BD ( 1) C 1 - O 2 ( 32.25%) 0.5679* C 1 s( 22.73%)p 3.39( 77.13%)d 0.01( 0.13%) 0.0001 0.4749 -0.0430 -0.0011 -0.0008 0.5729 -0.0119 -0.0095 0.0009 -0.5358 0.0403 0.0020 -0.0009 -0.3905 0.0405 -0.0012 -0.0007 -0.0235 -0.0074 -0.0166 -0.0059 0.0180 0.0051 0.0013 -0.0000 -0.0064 -0.0020 ( 67.75%) 0.8231* O 2 s( 28.51%)p 2.50( 71.26%)d 0.01( 0.23%) -0.0000 0.5330 -0.0316 -0.0011 -0.0000 -0.5233 0.0284 0.0041 -0.0004 0.5273 -0.0022 -0.0055 -0.0015 0.3997 0.0078 -0.0047 -0.0018 -0.0231 -0.0015 -0.0183 -0.0023 0.0368 0.0001 -0.0099 -0.0011 0.0022 -0.0001 2. (1.99145) BD ( 1) C 1 - H 25 ( 58.91%) 0.7675* C 1 s( 25.18%)p 2.97( 74.75%)d 0.00( 0.06%) -0.0002 0.5018 -0.0026 0.0026 0.0001 -0.7671 -0.0124 -0.0030 0.0015 -0.0939 -0.0018 0.0009 0.0008 -0.3874 -0.0064 -0.0001 0.0014 0.0049 0.0026 0.0153 0.0063 -0.0027 0.0068 0.0154 0.0018 -0.0051 0.0017 ( 41.09%) 0.6410* H 25 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0011 -0.0003 0.0202 0.0031 0.0110 3. (1.99486) BD ( 1) C 1 - H 26 ( 58.71%) 0.7662* C 1 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) 0.0000 0.5107 0.0126 -0.0009 0.0002 -0.0586 0.0123 -0.0042 0.0016 -0.2166 -0.0072 -0.0030 -0.0009 0.8293 0.0055 0.0020 0.0005 0.0062 -0.0040 -0.0018 0.0008 -0.0085 -0.0063 0.0006 -0.0019 0.0214 0.0050 ( 41.29%) 0.6425* H 26 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0057 -0.0002 0.0016 0.0061 -0.0211 4. (1.99486) BD ( 1) C 1 - H 27 ( 58.77%) 0.7666* C 1 s( 26.13%)p 2.83( 73.81%)d 0.00( 0.07%) 0.0000 0.5110 0.0128 -0.0009 0.0002 0.2774 0.0152 -0.0021 0.0019 0.8086 0.0014 0.0035 -0.0000 -0.0841 -0.0020 -0.0037 -0.0003 0.0126 0.0055 0.0043 -0.0048 -0.0042 -0.0025 -0.0170 -0.0017 -0.0096 -0.0046 ( 41.23%) 0.6421* H 27 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0057 -0.0002 -0.0072 -0.0207 0.0027 5. (1.99066) BD ( 1) O 2 - C 3 ( 68.40%) 0.8270* O 2 s( 33.27%)p 2.00( 66.54%)d 0.01( 0.19%) -0.0000 0.5768 -0.0066 0.0024 -0.0000 0.7726 -0.0130 -0.0088 -0.0013 -0.0121 0.0062 0.0020 -0.0020 0.2608 0.0022 -0.0009 -0.0027 0.0085 0.0005 0.0308 0.0020 0.0082 -0.0010 0.0277 0.0025 -0.0071 -0.0011 ( 31.60%) 0.5622* C 3 s( 23.71%)p 3.21( 76.17%)d 0.01( 0.12%) -0.0002 0.4867 -0.0141 0.0006 0.0001 -0.8371 0.0280 0.0053 0.0048 0.0526 0.0151 -0.0015 0.0016 -0.2377 0.0268 0.0003 0.0035 -0.0043 -0.0033 0.0132 -0.0099 0.0005 0.0023 0.0247 -0.0103 -0.0123 0.0036 6. (1.97667) BD ( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 38.65%)p 1.59( 61.30%)d 0.00( 0.05%) 0.0001 0.6217 0.0036 -0.0001 -0.0002 0.2211 0.0088 -0.0034 -0.0014 0.4577 -0.0052 -0.0033 0.0002 0.5953 -0.0028 -0.0051 -0.0002 0.0036 -0.0063 0.0072 -0.0023 0.0179 0.0016 -0.0033 0.0049 0.0068 -0.0042 ( 49.74%) 0.7053* C 4 s( 34.73%)p 1.88( 65.13%)d 0.00( 0.14%) -0.0000 0.5893 0.0059 -0.0004 0.0012 -0.3345 0.0284 -0.0014 0.0018 -0.4163 -0.0014 0.0091 -0.0027 -0.6042 0.0083 0.0098 -0.0025 0.0042 0.0065 0.0147 0.0036 0.0314 -0.0008 0.0006 -0.0041 0.0082 0.0043 7. (1.70737) BD ( 2) C 3 - C 4 ( 46.94%) 0.6851* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 -0.0000 0.0008 0.0003 -0.2286 -0.0030 -0.0028 -0.0015 -0.7290 -0.0109 -0.0096 -0.0045 0.6447 0.0093 0.0088 0.0042 -0.0098 0.0001 0.0048 0.0004 -0.0043 0.0002 0.0021 -0.0009 0.0127 -0.0014 ( 53.06%) 0.7284* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0008 0.0006 0.0002 -0.2312 -0.0050 -0.0038 -0.0001 -0.7355 -0.0169 -0.0118 -0.0013 0.6359 0.0146 0.0102 0.0013 0.0047 -0.0011 0.0013 0.0019 0.0029 0.0002 -0.0075 -0.0027 -0.0154 -0.0028 8. (1.97164) BD ( 1) C 3 - C 8 ( 50.83%) 0.7129* C 3 s( 37.39%)p 1.67( 62.55%)d 0.00( 0.06%) -0.0002 0.6115 0.0014 -0.0001 -0.0001 0.4431 0.0328 -0.0069 -0.0012 -0.5055 0.0043 0.0042 0.0002 -0.4150 0.0167 0.0023 -0.0002 -0.0126 0.0033 -0.0086 0.0071 0.0153 0.0035 -0.0011 0.0036 -0.0013 0.0004 ( 49.17%) 0.7012* C 8 s( 34.52%)p 1.89( 65.34%)d 0.00( 0.14%) 0.0002 0.5875 -0.0086 0.0001 0.0011 -0.5062 0.0358 0.0034 0.0009 0.4990 -0.0026 -0.0081 0.0028 0.3828 0.0099 -0.0081 0.0036 -0.0188 -0.0062 -0.0078 -0.0089 0.0282 -0.0010 0.0034 -0.0032 -0.0030 -0.0013 9. (1.97242) BD ( 1) C 4 - C 5 ( 50.76%) 0.7124* C 4 s( 36.68%)p 1.72( 63.21%)d 0.00( 0.11%) -0.0002 0.6054 0.0145 -0.0014 0.0000 0.7639 -0.0129 -0.0105 0.0015 -0.0592 -0.0218 0.0071 -0.0016 0.2083 -0.0301 0.0042 -0.0011 -0.0142 0.0031 0.0051 0.0050 0.0118 -0.0077 0.0215 0.0059 -0.0122 -0.0029 ( 49.24%) 0.7017* C 5 s( 35.36%)p 1.83( 64.54%)d 0.00( 0.11%) 0.0000 0.5943 0.0198 -0.0019 -0.0002 -0.7758 0.0217 0.0080 -0.0019 0.0907 -0.0292 0.0041 -0.0004 -0.1819 -0.0252 0.0077 -0.0014 -0.0044 -0.0002 0.0153 0.0021 0.0122 -0.0079 0.0217 0.0059 -0.0080 -0.0044 10. (1.97649) BD ( 1) C 4 - H 24 ( 59.81%) 0.7734* C 4 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) -0.0003 0.5330 -0.0166 0.0013 -0.0012 -0.4990 -0.0096 0.0038 0.0016 0.5298 -0.0007 -0.0017 -0.0017 0.4305 -0.0039 -0.0007 -0.0013 -0.0107 -0.0078 -0.0063 -0.0090 0.0093 0.0047 0.0031 -0.0035 -0.0031 -0.0006 ( 40.19%) 0.6339* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0005 0.0119 -0.0130 -0.0108 11. (1.97353) BD ( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 37.02%)p 1.70( 62.89%)d 0.00( 0.09%) 0.0001 0.6084 0.0031 0.0024 0.0002 0.5000 -0.0227 -0.0038 -0.0000 -0.4808 -0.0012 0.0084 -0.0023 -0.3833 -0.0114 0.0078 -0.0026 -0.0134 -0.0065 -0.0055 -0.0087 0.0241 -0.0007 0.0022 -0.0021 -0.0008 -0.0015 ( 49.93%) 0.7066* C 6 s( 34.02%)p 1.94( 65.89%)d 0.00( 0.09%) 0.0000 0.5832 0.0011 -0.0108 0.0007 -0.4795 -0.0082 -0.0030 -0.0006 0.5081 -0.0097 0.0021 0.0015 0.4127 -0.0191 0.0019 0.0010 -0.0163 -0.0071 -0.0076 -0.0100 0.0170 0.0008 0.0062 -0.0049 -0.0068 0.0006 12. (1.65488) BD ( 2) C 5 - C 6 ( 51.73%) 0.7192* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0049 0.0009 -0.0008 0.0002 0.2311 0.0072 0.0042 0.0012 0.7383 0.0124 0.0161 0.0028 -0.6327 -0.0108 -0.0131 -0.0032 -0.0026 0.0019 -0.0042 -0.0019 -0.0020 -0.0001 0.0109 0.0011 0.0132 0.0035 ( 48.27%) 0.6948* C 6 s( 0.01%)p99.99( 99.95%)d 3.71( 0.04%) 0.0000 -0.0053 -0.0091 0.0005 -0.0002 0.2223 0.0039 -0.0003 -0.0011 0.7354 0.0007 -0.0078 -0.0003 -0.6397 -0.0013 0.0084 -0.0000 -0.0111 -0.0022 0.0132 0.0031 -0.0025 -0.0009 -0.0069 -0.0049 0.0007 -0.0046 13. (1.97870) BD ( 1) C 5 - H 23 ( 60.00%) 0.7746* C 5 s( 27.49%)p 2.64( 72.45%)d 0.00( 0.06%) -0.0004 0.5239 -0.0194 -0.0007 -0.0000 0.3032 0.0022 -0.0033 -0.0027 0.4628 0.0041 -0.0048 -0.0023 0.6467 0.0061 -0.0061 -0.0036 0.0050 0.0056 0.0105 0.0037 0.0182 0.0029 -0.0005 -0.0042 0.0073 0.0046 ( 40.00%) 0.6325* H 23 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0020 0.0015 -0.0069 -0.0089 -0.0126 14. (1.97102) BD ( 1) C 6 - C 7 ( 50.27%) 0.7090* C 6 s( 33.61%)p 1.97( 66.31%)d 0.00( 0.08%) 0.0000 0.5796 -0.0028 -0.0101 0.0001 -0.2947 -0.0135 -0.0024 -0.0006 -0.4428 0.0130 -0.0016 -0.0004 -0.6162 0.0109 -0.0023 -0.0021 0.0047 0.0069 0.0153 0.0037 0.0186 0.0036 0.0046 -0.0070 0.0050 0.0063 ( 49.73%) 0.7052* C 7 s( 35.87%)p 1.79( 64.03%)d 0.00( 0.10%) 0.0001 0.5989 0.0042 0.0000 0.0007 0.3201 -0.0257 -0.0009 -0.0024 0.4260 0.0068 -0.0085 0.0016 0.5962 -0.0027 -0.0105 0.0010 -0.0007 0.0078 0.0071 0.0062 0.0283 0.0015 -0.0009 -0.0033 0.0065 0.0044 15. (1.97234) BD ( 1) C 6 - C 11 ( 51.90%) 0.7204* C 6 s( 32.32%)p 2.09( 67.65%)d 0.00( 0.04%) -0.0000 0.5683 0.0048 0.0140 -0.0008 0.7951 0.0242 0.0073 -0.0009 -0.0631 0.0070 0.0015 -0.0004 0.1990 -0.0020 -0.0028 0.0005 -0.0026 0.0006 0.0036 0.0045 0.0050 -0.0059 0.0129 0.0064 -0.0072 -0.0038 ( 48.10%) 0.6936* C 11 s( 27.60%)p 2.62( 72.30%)d 0.00( 0.11%) 0.0002 0.5253 0.0073 -0.0004 0.0001 -0.8255 -0.0096 0.0029 0.0002 0.0213 0.0144 -0.0031 -0.0007 -0.2015 -0.0066 0.0038 -0.0017 -0.0010 0.0013 0.0138 0.0019 -0.0045 -0.0051 0.0272 0.0030 -0.0095 0.0013 16. (1.97474) BD ( 1) C 7 - C 8 ( 49.28%) 0.7020* C 7 s( 35.38%)p 1.82( 64.50%)d 0.00( 0.12%) 0.0000 0.5946 0.0162 -0.0025 -0.0004 -0.7710 0.0108 0.0103 -0.0006 0.0444 0.0271 -0.0055 0.0009 -0.2154 0.0355 -0.0017 0.0007 -0.0111 0.0020 0.0087 0.0039 0.0111 -0.0076 0.0240 0.0062 -0.0125 -0.0033 ( 50.72%) 0.7122* C 8 s( 37.09%)p 1.69( 62.81%)d 0.00( 0.10%) -0.0001 0.6088 -0.0145 -0.0013 -0.0004 0.7655 -0.0202 -0.0116 0.0020 -0.0808 0.0275 -0.0026 0.0013 0.1835 0.0240 -0.0068 0.0020 -0.0011 -0.0007 0.0163 0.0027 0.0136 -0.0072 0.0188 0.0077 -0.0056 -0.0051 17. (1.70049) BD ( 2) C 7 - C 8 ( 46.62%) 0.6828* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0035 0.0006 -0.0007 -0.0005 0.2250 0.0052 0.0063 0.0009 0.7293 0.0081 0.0143 0.0014 -0.6454 -0.0064 -0.0135 -0.0011 -0.0094 -0.0053 0.0116 0.0040 -0.0016 -0.0021 -0.0103 -0.0020 -0.0054 0.0021 ( 53.38%) 0.7306* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0015 0.0002 0.0000 0.0001 0.2303 0.0059 0.0044 0.0001 0.7271 0.0178 0.0148 0.0006 -0.6457 -0.0160 -0.0135 -0.0006 0.0078 0.0050 -0.0021 -0.0042 0.0039 0.0014 -0.0031 0.0016 -0.0134 -0.0020 18. (1.97614) BD ( 1) C 7 - H 10 ( 61.52%) 0.7844* C 7 s( 28.61%)p 2.49( 71.35%)d 0.00( 0.04%) -0.0004 0.5347 -0.0161 0.0021 -0.0003 0.4993 0.0021 -0.0017 -0.0033 -0.5325 -0.0091 -0.0003 0.0006 -0.4247 -0.0114 -0.0020 -0.0004 -0.0106 -0.0076 -0.0079 -0.0073 0.0096 0.0040 0.0012 -0.0025 -0.0031 -0.0011 ( 38.48%) 0.6203* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0035 0.0005 -0.0144 0.0127 0.0080 19. (1.97701) BD ( 1) C 8 - H 9 ( 60.13%) 0.7754* C 8 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) 0.0003 -0.5311 -0.0192 -0.0009 0.0006 0.3193 0.0072 -0.0025 -0.0030 0.4625 0.0021 0.0007 -0.0016 0.6334 0.0048 -0.0001 -0.0028 -0.0038 -0.0068 -0.0089 -0.0062 -0.0104 -0.0072 -0.0027 0.0043 -0.0022 -0.0060 ( 39.87%) 0.6314* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0006 -0.0089 -0.0111 -0.0156 20. (1.99067) BD ( 1) C 11 - O 12 ( 34.25%) 0.5852* C 11 s( 21.13%)p 3.73( 78.76%)d 0.01( 0.12%) -0.0001 0.4583 0.0349 0.0012 -0.0012 0.3179 -0.0021 -0.0024 0.0029 -0.8054 0.0394 0.0014 -0.0034 -0.1899 -0.0136 0.0055 0.0008 -0.0139 0.0073 -0.0038 -0.0000 0.0145 -0.0035 -0.0162 0.0136 -0.0145 0.0033 ( 65.75%) 0.8109* O 12 s( 28.56%)p 2.49( 71.21%)d 0.01( 0.23%) 0.0000 0.5339 -0.0235 -0.0006 0.0001 -0.3132 0.0122 0.0016 -0.0020 0.7561 -0.0159 -0.0088 -0.0009 0.2044 -0.0063 0.0036 -0.0002 -0.0130 -0.0015 -0.0028 -0.0002 0.0158 0.0012 -0.0346 -0.0024 -0.0252 -0.0004 21. (1.96666) BD ( 1) C 11 - C 14 ( 52.25%) 0.7228* C 11 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.08%) 0.0002 0.5516 0.0011 -0.0004 0.0004 0.4585 -0.0020 0.0020 -0.0002 0.5838 -0.0047 -0.0003 0.0025 -0.3791 -0.0104 0.0040 -0.0006 0.0155 -0.0019 -0.0088 0.0011 -0.0203 -0.0048 -0.0049 0.0023 -0.0028 -0.0023 ( 47.75%) 0.6910* C 14 s( 31.42%)p 2.18( 68.48%)d 0.00( 0.11%) 0.0001 0.5605 0.0033 0.0013 0.0005 -0.4432 0.0256 0.0055 0.0018 -0.5761 0.0157 0.0135 -0.0006 0.3937 -0.0158 -0.0010 0.0011 0.0073 0.0091 -0.0092 -0.0028 -0.0227 -0.0015 -0.0087 -0.0022 -0.0152 0.0036 22. (1.96789) BD ( 1) C 11 - H 22 ( 57.85%) 0.7606* C 11 s( 20.91%)p 3.78( 78.97%)d 0.01( 0.11%) -0.0003 0.4565 -0.0278 0.0002 0.0002 0.0771 -0.0148 0.0028 -0.0021 0.0812 0.0134 -0.0033 0.0009 0.8812 0.0166 -0.0004 -0.0012 0.0019 0.0020 -0.0031 -0.0039 0.0079 0.0028 0.0038 0.0034 0.0319 0.0005 ( 42.15%) 0.6493* H 22 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0080 0.0010 -0.0019 -0.0015 -0.0167 23. (1.98713) BD ( 1) O 12 - H 13 ( 77.89%) 0.8826* O 12 s( 24.74%)p 3.03( 74.91%)d 0.01( 0.35%) -0.0001 0.4973 -0.0096 0.0014 -0.0003 0.8520 -0.0219 -0.0011 -0.0028 0.0420 0.0176 -0.0090 -0.0021 -0.1431 0.0070 -0.0027 0.0004 0.0350 -0.0005 -0.0112 0.0000 -0.0031 -0.0005 0.0344 0.0018 -0.0306 0.0013 ( 22.11%) 0.4702* H 13 s( 99.92%)p 0.00( 0.08%) 0.9994 0.0195 -0.0020 -0.0243 -0.0149 0.0039 24. (1.98202) BD ( 1) C 14 - C 15 ( 50.22%) 0.7087* C 14 s( 37.82%)p 1.64( 62.03%)d 0.00( 0.15%) 0.0000 0.6149 0.0100 -0.0017 0.0011 0.7640 -0.0381 -0.0032 0.0024 -0.0991 -0.0084 0.0100 -0.0039 -0.1579 0.0156 -0.0033 0.0005 -0.0117 -0.0013 -0.0131 -0.0019 -0.0054 0.0042 0.0236 0.0083 -0.0222 -0.0002 ( 49.78%) 0.7055* C 15 s( 40.26%)p 1.48( 59.68%)d 0.00( 0.06%) 0.0002 0.6345 0.0040 -0.0003 -0.0001 -0.7452 0.0037 0.0111 0.0014 0.0687 -0.0053 -0.0010 0.0013 0.1912 0.0002 -0.0026 -0.0004 -0.0019 0.0047 -0.0092 -0.0028 0.0017 -0.0034 0.0196 -0.0007 -0.0090 -0.0021 25. (1.92260) BD ( 2) C 14 - C 15 ( 63.86%) 0.7991* C 14 s( 0.05%)p99.99( 99.92%)d 0.65( 0.03%) -0.0002 -0.0205 0.0048 0.0060 0.0002 0.2496 0.0077 -0.0009 -0.0010 0.3915 0.0230 0.0081 -0.0014 0.8835 0.0483 0.0111 0.0014 0.0069 0.0003 0.0142 0.0035 0.0010 -0.0040 0.0021 0.0026 -0.0048 -0.0014 ( 36.14%) 0.6012* C 15 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 -0.0010 0.0031 0.0043 0.0019 0.2616 0.0044 -0.0016 0.0002 0.3715 0.0135 0.0095 0.0036 0.8897 0.0203 0.0176 0.0070 -0.0076 -0.0013 -0.0225 -0.0065 0.0090 0.0075 -0.0078 -0.0015 0.0068 0.0001 26. (1.97660) BD ( 1) C 14 - H 21 ( 58.99%) 0.7680* C 14 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.05%) -0.0005 0.5528 -0.0099 0.0009 -0.0015 -0.3921 0.0117 0.0031 0.0014 0.7093 -0.0219 -0.0034 -0.0010 -0.1905 0.0065 0.0011 0.0002 -0.0110 -0.0095 -0.0004 0.0054 -0.0082 -0.0028 -0.0077 -0.0070 -0.0097 -0.0031 ( 41.01%) 0.6404* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0006 0.0078 -0.0174 0.0054 27. (1.99277) BD ( 1) C 15 - O 16 ( 35.36%) 0.5946* C 15 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.10%) -0.0000 0.5363 -0.0286 -0.0004 -0.0017 0.4337 -0.0392 -0.0039 -0.0006 -0.7010 0.0430 0.0060 0.0018 0.1656 -0.0087 -0.0007 -0.0011 -0.0209 0.0066 0.0035 -0.0046 -0.0104 -0.0037 -0.0112 0.0017 -0.0154 -0.0040 ( 64.64%) 0.8040* O 16 s( 37.62%)p 1.65( 62.01%)d 0.01( 0.37%) -0.0000 0.6133 0.0051 -0.0083 -0.0001 -0.4113 0.0065 -0.0008 0.0006 0.6551 -0.0246 -0.0012 -0.0008 -0.1452 0.0061 0.0006 0.0002 -0.0456 -0.0033 0.0103 0.0008 -0.0160 -0.0011 -0.0187 -0.0018 -0.0291 -0.0016 28. (1.98525) BD ( 1) C 15 - C 17 ( 47.70%) 0.6906* C 15 s( 30.80%)p 2.25( 69.15%)d 0.00( 0.05%) -0.0001 0.5547 0.0174 0.0006 0.0010 0.4308 -0.0066 -0.0023 -0.0022 0.6023 0.0173 -0.0124 -0.0027 -0.3777 -0.0030 0.0060 0.0020 0.0128 -0.0038 -0.0074 -0.0026 -0.0116 -0.0026 -0.0057 0.0027 -0.0033 -0.0050 ( 52.30%) 0.7232* C 17 s( 30.25%)p 2.30( 69.65%)d 0.00( 0.10%) 0.0003 0.5498 -0.0130 -0.0058 0.0009 -0.4385 -0.0053 0.0074 -0.0007 -0.6034 0.0064 0.0072 -0.0003 0.3741 -0.0022 -0.0050 0.0002 0.0216 -0.0021 -0.0116 0.0001 -0.0177 0.0008 -0.0094 0.0017 -0.0045 -0.0008 29. (1.98327) BD ( 1) C 17 - H 18 ( 59.53%) 0.7715* C 17 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.09%) -0.0001 0.4794 0.0059 0.0022 -0.0003 0.3214 -0.0024 0.0013 -0.0007 -0.2738 -0.0073 0.0026 -0.0009 -0.7687 0.0013 -0.0043 -0.0009 -0.0064 -0.0011 -0.0169 -0.0009 0.0124 0.0046 0.0005 0.0001 0.0186 0.0026 ( 40.47%) 0.6362* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0025 -0.0002 -0.0067 0.0061 0.0129 30. (1.98946) BD ( 1) C 17 - H 19 ( 58.96%) 0.7678* C 17 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.08%) -0.0001 0.4885 0.0039 -0.0010 -0.0001 -0.4890 -0.0050 0.0032 -0.0011 0.7060 -0.0043 0.0033 -0.0015 -0.1514 0.0039 -0.0023 0.0010 -0.0235 -0.0039 0.0052 0.0005 -0.0053 -0.0012 -0.0069 -0.0006 -0.0128 -0.0024 ( 41.04%) 0.6406* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0001 0.0092 -0.0124 0.0025 31. (1.98280) BD ( 1) C 17 - H 20 ( 59.45%) 0.7710* C 17 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) -0.0001 0.4785 0.0057 0.0022 -0.0003 0.6813 -0.0020 0.0029 -0.0006 0.2471 -0.0054 0.0045 -0.0001 0.4948 0.0053 0.0000 0.0016 0.0106 0.0004 0.0224 0.0037 0.0076 0.0015 0.0126 0.0025 -0.0018 0.0020 ( 40.55%) 0.6368* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0024 -0.0002 -0.0128 -0.0029 -0.0088 32. (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 0.0000 -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 33. (1.99972) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 34. (1.99873) CR ( 1) C 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 35. (1.99904) CR ( 1) C 4 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 0.0002 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 36. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 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 37. (1.99897) CR ( 1) C 6 s(100.00%) 1.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 38. (1.99904) CR ( 1) C 7 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 -0.0002 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 39. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99904) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0002 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 41. (1.99979) CR ( 1) O 12 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 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 42. (1.99895) CR ( 1) C 14 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 0.0005 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 43. (1.99902) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 44. (1.99977) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0003 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 45. (1.99930) CR ( 1) C 17 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 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 46. (1.96441) LP ( 1) O 2 s( 38.28%)p 1.61( 61.60%)d 0.00( 0.12%) -0.0002 0.6183 0.0231 -0.0007 0.0000 -0.2686 -0.0069 -0.0039 -0.0022 -0.4417 -0.0061 -0.0043 -0.0015 -0.5904 -0.0093 -0.0062 -0.0024 -0.0147 0.0018 -0.0140 0.0007 -0.0219 0.0007 0.0107 -0.0018 -0.0146 0.0016 47. (1.86444) LP ( 2) O 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0019 0.0002 0.0001 0.0000 -0.2318 -0.0017 -0.0008 0.0002 -0.7237 -0.0050 -0.0022 0.0003 0.6489 0.0046 0.0020 -0.0003 -0.0120 -0.0003 -0.0005 0.0009 -0.0059 0.0000 0.0143 -0.0014 0.0322 -0.0017 48. (1.97853) LP ( 1) O 12 s( 45.93%)p 1.18( 53.98%)d 0.00( 0.08%) -0.0001 0.6774 0.0206 0.0001 0.0001 -0.3510 -0.0023 0.0040 -0.0001 -0.6416 0.0021 0.0009 -0.0055 0.0702 0.0059 0.0005 -0.0007 -0.0239 0.0014 -0.0010 0.0003 0.0031 -0.0006 0.0115 0.0005 0.0113 0.0003 49. (1.94978) LP ( 2) O 12 s( 0.79%)p99.99( 99.07%)d 0.18( 0.14%) 0.0001 0.0887 -0.0078 -0.0028 0.0000 -0.2190 -0.0011 0.0007 -0.0008 0.1073 0.0035 -0.0021 0.0001 -0.9646 -0.0277 -0.0078 0.0016 -0.0047 -0.0003 -0.0153 0.0005 -0.0328 0.0016 -0.0072 0.0003 -0.0011 -0.0004 50. (1.97275) LP ( 1) O 16 s( 58.36%)p 0.71( 41.56%)d 0.00( 0.07%) -0.0003 0.7639 -0.0044 0.0051 0.0001 0.5176 0.0029 0.0022 0.0018 -0.3838 0.0111 -0.0001 -0.0019 0.0172 -0.0045 -0.0002 0.0005 0.0232 0.0002 -0.0028 -0.0001 0.0011 0.0006 -0.0048 0.0011 0.0123 0.0001 51. (1.86384) LP ( 2) O 16 s( 3.96%)p24.20( 95.84%)d 0.05( 0.20%) 0.0002 0.1988 0.0078 -0.0024 -0.0000 -0.6913 -0.0115 0.0074 -0.0006 -0.5172 -0.0032 0.0122 -0.0005 0.4611 0.0064 -0.0013 -0.0003 -0.0042 -0.0004 -0.0095 0.0007 0.0182 -0.0007 0.0386 -0.0023 -0.0104 0.0014 52. (1.69547) LP ( 3) O 16 s( 0.03%)p99.99( 99.75%)d 6.99( 0.22%) 0.0000 0.0178 0.0002 -0.0006 -0.0000 -0.2862 -0.0008 -0.0014 0.0005 -0.3898 0.0002 -0.0018 -0.0001 -0.8737 -0.0051 -0.0130 0.0018 0.0018 -0.0003 0.0256 0.0000 -0.0306 0.0008 0.0222 -0.0004 0.0114 -0.0003 53. (0.00271) RY*( 1) C 1 s( 20.18%)p 2.54( 51.28%)d 1.41( 28.54%) -0.0000 0.0092 0.4487 0.0092 -0.0156 0.0103 0.5855 0.1578 -0.0363 -0.0371 -0.2562 0.1430 0.0499 -0.0373 -0.0790 0.2108 0.0415 0.1986 -0.0684 0.0331 -0.0767 0.1924 -0.1338 -0.3264 0.0556 0.2520 -0.0792 54. (0.00230) RY*( 2) C 1 s( 0.00%)p 1.00( 31.10%)d 2.22( 68.90%) -0.0000 -0.0000 0.0006 0.0025 0.0004 0.0051 -0.0388 -0.1216 -0.0043 0.0159 -0.1313 -0.3801 -0.0078 -0.0145 0.1201 0.3435 0.0059 0.2536 -0.1992 -0.4057 0.1783 0.0606 -0.0732 0.4567 -0.1148 0.3954 0.0400 55. (0.00165) RY*( 3) C 1 s( 3.42%)p26.31( 90.11%)d 1.89( 6.47%) -0.0000 0.0230 0.1814 0.0107 -0.0268 0.0420 -0.3074 -0.0346 -0.1005 -0.0258 -0.5324 0.0976 0.0377 -0.0139 -0.6992 0.0969 0.0070 -0.0480 0.0229 0.0144 0.0250 -0.1331 0.0669 0.1547 -0.0348 -0.1105 0.0384 56. (0.00041) RY*( 4) C 1 s( 7.58%)p 7.71( 58.47%)d 4.48( 33.95%) -0.0000 -0.0022 0.2096 -0.1786 0.0008 0.0030 0.4963 -0.4446 -0.0514 -0.0090 -0.1741 -0.0695 -0.0385 -0.0096 0.1231 -0.2933 -0.0068 -0.1954 0.0195 -0.1360 0.1769 -0.2989 0.1520 0.2458 0.1032 -0.2601 0.0030 57. (0.00038) RY*( 5) C 1 s( 0.11%)p99.99( 91.04%)d78.22( 8.85%) 0.0000 0.0002 -0.0150 0.0301 -0.0006 0.0002 -0.2397 0.1469 -0.0723 0.0027 -0.5573 0.2839 -0.2543 -0.0005 0.5135 -0.2091 0.2508 0.1363 -0.1362 -0.0536 0.1139 0.0766 -0.0473 -0.0524 -0.0860 -0.1259 0.0368 58. (0.00016) RY*( 6) C 1 s( 17.77%)p 1.89( 33.59%)d 2.74( 48.64%) 0.0000 -0.0011 0.4185 -0.0507 0.0046 -0.0099 -0.3979 -0.3053 0.0422 0.0010 0.1780 0.0330 0.1317 -0.0024 0.0332 -0.0719 0.1613 -0.1013 0.0334 -0.4164 0.1913 0.0380 0.1015 -0.4450 0.1677 0.1590 -0.0430 59. (0.00005) RY*( 7) C 1 s( 3.04%)p20.71( 62.93%)d11.20( 34.03%) 60. (0.00003) RY*( 8) C 1 s( 0.93%)p49.20( 45.54%)d57.83( 53.53%) 61. (0.00002) RY*( 9) C 1 s( 57.80%)p 0.57( 33.03%)d 0.16( 9.17%) 62. (0.00001) RY*(10) C 1 s( 11.92%)p 5.05( 60.18%)d 2.34( 27.91%) 63. (0.00000) RY*(11) C 1 s( 4.45%)p19.83( 88.35%)d 1.62( 7.20%) 64. (0.00000) RY*(12) C 1 s( 12.28%)p 6.57( 80.62%)d 0.58( 7.10%) 65. (0.00000) RY*(13) C 1 s( 94.31%)p 0.04( 3.96%)d 0.02( 1.73%) 66. (0.00000) RY*(14) C 1 s( 1.82%)p 4.74( 8.65%)d49.10( 89.53%) 67. (0.00000) RY*(15) C 1 s( 4.16%)p 6.88( 28.64%)d16.15( 67.20%) 68. (0.00000) RY*(16) C 1 s( 1.65%)p 5.44( 9.00%)d54.03( 89.35%) 69. (0.00000) RY*(17) C 1 s( 1.14%)p 5.88( 6.68%)d81.20( 92.19%) 70. (0.00000) RY*(18) C 1 s( 0.46%)p11.31( 5.19%)d99.99( 94.36%) 71. (0.00000) RY*(19) C 1 s( 43.07%)p 0.34( 14.45%)d 0.99( 42.48%) 72. (0.00000) RY*(20) C 1 s( 5.27%)p 1.81( 9.55%)d16.17( 85.18%) 73. (0.00000) RY*(21) C 1 s( 8.22%)p10.41( 85.56%)d 0.76( 6.22%) 74. (0.00000) RY*(22) C 1 s( 0.27%)p 9.41( 2.57%)d99.99( 97.16%) 75. (0.00467) RY*( 1) O 2 s( 17.60%)p 4.58( 80.57%)d 0.10( 1.83%) -0.0000 0.0034 0.4192 -0.0155 -0.0024 0.0015 -0.1148 0.1064 -0.0267 0.0190 -0.5495 -0.0951 0.0253 0.0219 -0.6813 -0.0592 0.0185 0.0276 0.0720 0.0010 0.0427 -0.0013 0.0343 -0.0422 -0.0559 0.0287 0.0601 76. (0.00354) RY*( 2) O 2 s( 0.01%)p99.99( 97.55%)d99.99( 2.44%) -0.0000 0.0001 0.0103 0.0001 0.0001 0.0007 -0.2263 0.0697 -0.0002 0.0030 -0.6913 0.2132 -0.0105 -0.0017 0.5998 -0.1902 0.0108 0.0915 -0.0088 -0.0699 0.0332 0.0325 0.0015 0.0263 -0.0495 -0.0519 -0.0551 77. (0.00108) RY*( 3) O 2 s( 1.23%)p67.84( 83.18%)d12.72( 15.59%) -0.0000 0.0177 0.1053 0.0271 0.0114 0.0029 -0.3807 0.6560 0.0197 0.0060 0.1811 0.1749 -0.0528 0.0076 0.0597 0.4285 -0.0519 0.0708 0.0073 -0.1654 -0.0170 -0.1201 0.0937 -0.2760 -0.0731 0.1255 0.0524 78. (0.00071) RY*( 4) O 2 s( 3.02%)p28.34( 85.44%)d 3.83( 11.54%) 0.0000 -0.0049 0.1652 0.0532 0.0018 0.0350 0.6155 0.5146 0.0258 -0.0125 -0.0479 -0.3565 0.0555 -0.0014 0.1800 -0.1973 0.0709 -0.2259 0.0019 -0.2357 0.0152 -0.0028 0.0337 -0.0385 -0.0114 -0.0754 0.0133 79. (0.00032) RY*( 5) O 2 s( 0.57%)p99.99( 58.54%)d71.55( 40.88%) 0.0000 0.0163 0.0719 -0.0053 0.0157 0.0028 0.5667 -0.0750 0.0644 -0.0125 -0.1556 0.3620 -0.0196 -0.0121 0.0093 0.3137 0.0034 0.3876 0.0247 0.1625 0.0834 0.0669 -0.0995 -0.3038 0.1705 0.2866 -0.0822 80. (0.00025) RY*( 6) O 2 s( 0.17%)p99.99( 59.08%)d99.99( 40.74%) -0.0000 -0.0007 0.0406 0.0094 0.0005 -0.0017 0.0431 0.1664 0.0175 -0.0028 0.2129 0.5019 -0.0112 0.0056 -0.1598 -0.4872 0.0266 0.2945 0.2242 -0.3262 -0.2432 0.0981 0.0784 0.2423 0.1691 -0.0283 0.0323 81. (0.00015) RY*( 7) O 2 s( 57.44%)p 0.21( 11.99%)d 0.53( 30.56%) -0.0000 0.0030 0.7153 0.2505 -0.0056 -0.0297 -0.0503 -0.0101 -0.0317 0.0243 0.2284 -0.0412 -0.0336 0.0103 0.2343 -0.0565 -0.0406 0.1589 -0.1750 0.3874 -0.1072 0.0261 -0.0285 0.2682 -0.0763 0.0653 -0.0680 82. (0.00014) RY*( 8) O 2 s( 0.99%)p 7.01( 6.93%)d93.10( 92.08%) -0.0000 0.0002 0.0986 0.0129 -0.0011 -0.0106 -0.0243 -0.0625 0.0174 -0.0181 -0.0201 -0.1741 0.0298 0.0209 0.0780 0.1565 -0.0383 0.2185 0.2348 0.1036 -0.3425 0.1128 0.0677 -0.2941 0.3055 -0.6759 0.1894 83. (0.00006) RY*( 9) O 2 s( 4.39%)p15.41( 67.69%)d 6.36( 27.91%) 84. (0.00004) RY*(10) O 2 s( 3.14%)p10.33( 32.46%)d20.49( 64.40%) 85. (0.00003) RY*(11) O 2 s( 8.43%)p 4.22( 35.59%)d 6.64( 55.98%) 86. (0.00001) RY*(12) O 2 s( 90.91%)p 0.05( 4.86%)d 0.05( 4.23%) 87. (0.00001) RY*(13) O 2 s( 0.40%)p75.59( 30.32%)d99.99( 69.28%) 88. (0.00000) RY*(14) O 2 s( 0.73%)p 6.50( 4.77%)d99.99( 94.50%) 89. (0.00000) RY*(15) O 2 s( 0.51%)p69.97( 35.88%)d99.99( 63.61%) 90. (0.00001) RY*(16) O 2 s( 2.82%)p 2.09( 5.89%)d32.32( 91.28%) 91. (0.00000) RY*(17) O 2 s( 1.26%)p76.71( 96.87%)d 1.48( 1.87%) 92. (0.00000) RY*(18) O 2 s( 1.98%)p 0.34( 0.67%)d49.09( 97.35%) 93. (0.00000) RY*(19) O 2 s( 0.98%)p96.12( 94.39%)d 4.71( 4.63%) 94. (0.00000) RY*(20) O 2 s( 3.57%)p 1.73( 6.18%)d25.31( 90.25%) 95. (0.00000) RY*(21) O 2 s( 99.70%)p 0.00( 0.25%)d 0.00( 0.05%) 96. (0.00000) RY*(22) O 2 s( 0.07%)p22.28( 1.63%)d99.99( 98.30%) 97. (0.00640) RY*( 1) C 3 s( 0.79%)p99.99( 96.41%)d 3.56( 2.81%) -0.0000 -0.0431 0.0680 -0.0357 0.0107 0.0130 0.7419 0.0194 -0.0182 0.0153 0.2768 -0.0077 -0.0405 0.0218 0.5753 0.0017 -0.0520 -0.0630 -0.0081 -0.0722 0.0542 0.0186 -0.0340 -0.0203 0.1038 -0.0125 -0.0551 98. (0.00438) RY*( 2) C 3 s( 0.15%)p99.99( 94.44%)d35.40( 5.41%) -0.0000 -0.0068 0.0345 0.0113 -0.0127 -0.0159 0.5694 -0.0371 0.0419 0.0037 -0.6143 0.0376 0.0109 -0.0024 -0.4857 0.0339 0.0283 -0.1135 0.0734 -0.1463 0.0944 -0.0018 -0.0316 -0.0470 0.0421 -0.0234 0.0018 99. (0.00160) RY*( 3) C 3 s( 16.46%)p 0.30( 4.96%)d 4.77( 78.58%) 0.0000 0.0155 0.3890 0.1115 0.0249 -0.0141 -0.0125 -0.1621 0.0425 -0.0048 0.0051 -0.0464 0.0510 -0.0105 -0.0080 -0.1043 0.0727 0.3579 0.0739 0.0160 -0.0901 -0.2388 -0.6036 -0.3835 0.0302 0.2519 -0.1051 100. (0.00121) RY*( 4) C 3 s( 0.04%)p99.99( 18.63%)d99.99( 81.32%) -0.0000 0.0001 0.0209 -0.0012 -0.0014 -0.0026 -0.0903 0.0397 0.0031 -0.0069 -0.2830 0.1360 0.0068 0.0063 0.2505 -0.1218 -0.0172 0.6085 -0.0140 -0.4880 -0.0187 0.2204 -0.0107 0.2165 0.0649 -0.2985 0.1242 101. (0.00083) RY*( 5) C 3 s( 41.40%)p 0.07( 2.99%)d 1.34( 55.61%) -0.0000 -0.0014 0.6401 -0.0647 -0.0122 -0.0101 -0.0031 0.1016 -0.0860 0.0025 -0.0385 -0.0231 -0.0143 -0.0035 0.0499 0.0802 -0.0297 -0.0247 0.1295 -0.0287 -0.0707 0.2390 0.3827 -0.2150 -0.4244 0.1272 0.2947 102. (0.00060) RY*( 6) C 3 s( 0.11%)p99.99( 52.69%)d99.99( 47.20%) 0.0000 0.0002 -0.0178 0.0271 0.0070 0.0034 -0.1640 -0.0037 -0.0178 0.0075 -0.5066 -0.1520 -0.0837 -0.0071 0.4438 0.0938 0.0837 -0.1773 0.0628 0.3515 -0.0656 -0.0396 -0.0128 -0.3555 0.1453 -0.3992 0.0118 103. (0.00060) RY*( 7) C 3 s( 0.41%)p83.32( 34.10%)d99.99( 65.49%) -0.0000 0.0061 0.0320 0.0549 -0.0036 -0.0056 -0.0634 -0.0850 0.1548 0.0047 0.0375 0.2812 -0.2789 0.0030 0.0206 0.2820 -0.2599 0.1421 0.4916 0.1847 0.5676 -0.0530 -0.0210 0.0679 0.1049 0.0318 0.1300 104. (0.00053) RY*( 8) C 3 s( 0.21%)p99.99( 27.89%)d99.99( 71.90%) 0.0000 -0.0001 0.0394 0.0230 0.0060 0.0041 -0.1232 0.0229 -0.0404 0.0126 -0.3737 -0.0062 -0.0716 -0.0122 0.3258 -0.0083 0.1010 -0.1152 0.1726 -0.0879 -0.0311 -0.0892 0.0875 0.3692 -0.0826 0.5660 -0.4337 105. (0.00034) RY*( 9) C 3 s( 26.03%)p 0.72( 18.72%)d 2.12( 55.24%) 0.0000 -0.0012 0.5081 -0.0432 -0.0188 -0.0053 -0.0361 0.2229 -0.0907 -0.0056 0.0468 -0.2291 0.1685 -0.0053 -0.1241 -0.1089 0.1326 0.0230 -0.0964 0.2312 0.2803 0.1274 0.0426 0.3087 0.4939 -0.1349 -0.1874 106. (0.00011) RY*(10) C 3 s( 14.25%)p 0.68( 9.75%)d 5.33( 76.00%) -0.0000 -0.0121 -0.1899 0.3192 -0.0663 -0.0186 0.0139 -0.2763 -0.0400 -0.0022 0.0273 -0.1182 -0.0270 -0.0099 -0.0386 -0.0409 -0.0177 0.1223 0.0554 0.0611 -0.0406 0.6539 0.1829 -0.2844 0.3124 0.2954 -0.0992 107. (0.00010) RY*(11) C 3 s( 0.30%)p99.99( 38.12%)d99.99( 61.58%) 0.0000 0.0035 0.0273 -0.0320 0.0351 0.0072 0.0430 -0.0603 0.0271 0.0032 0.1305 -0.3867 -0.0438 0.0010 -0.1090 0.4401 0.0287 0.0930 0.4547 -0.1415 -0.5008 -0.1538 0.0943 0.1596 0.2477 -0.0923 0.0401 108. (0.00009) RY*(12) C 3 s( 2.09%)p13.22( 27.61%)d33.65( 70.30%) 109. (0.00005) RY*(13) C 3 s( 18.42%)p 2.94( 54.08%)d 1.49( 27.51%) 110. (0.00003) RY*(14) C 3 s( 38.02%)p 1.17( 44.32%)d 0.46( 17.65%) 111. (0.00004) RY*(15) C 3 s( 9.66%)p 6.47( 62.51%)d 2.88( 27.83%) 112. (0.00000) RY*(16) C 3 s( 78.95%)p 0.21( 16.96%)d 0.05( 4.09%) 113. (0.00001) RY*(17) C 3 s( 23.51%)p 0.63( 14.84%)d 2.62( 61.65%) 114. (0.00000) RY*(18) C 3 s( 1.14%)p82.16( 93.91%)d 4.33( 4.95%) 115. (0.00001) RY*(19) C 3 s( 8.02%)p 7.21( 57.83%)d 4.26( 34.15%) 116. (0.00001) RY*(20) C 3 s( 2.41%)p35.53( 85.54%)d 5.01( 12.05%) 117. (0.00001) RY*(21) C 3 s( 17.44%)p 2.24( 39.14%)d 2.49( 43.42%) 118. (0.00000) RY*(22) C 3 s( 0.44%)p10.35( 4.56%)d99.99( 95.00%) 119. (0.00466) RY*( 1) C 4 s( 0.49%)p99.99( 87.23%)d24.89( 12.27%) 0.0000 0.0189 -0.0448 0.0492 0.0123 0.0185 -0.4911 0.0806 -0.0206 -0.0099 0.5891 -0.0800 0.0191 -0.0046 0.5147 -0.0691 0.0169 0.0584 -0.1806 0.1271 -0.2362 0.0079 0.0347 0.0794 -0.0778 -0.0016 -0.0342 120. (0.00174) RY*( 2) C 4 s( 3.11%)p29.26( 91.09%)d 1.86( 5.80%) -0.0000 -0.0041 0.1751 0.0162 -0.0135 -0.0212 -0.3276 0.1832 0.1064 -0.0204 0.4328 0.1601 0.0589 -0.0031 -0.7330 -0.0297 0.0567 -0.1443 0.0362 0.0175 0.0218 -0.0064 -0.0011 -0.1667 0.0357 -0.0684 0.0359 121. (0.00162) RY*( 3) C 4 s( 2.14%)p43.30( 92.63%)d 2.44( 5.23%) -0.0000 -0.0057 0.1405 0.0404 -0.0020 -0.0161 -0.7107 0.1329 0.1284 0.0010 -0.5639 -0.0979 0.0312 -0.0277 0.0246 0.2010 0.1289 0.0128 0.0137 -0.1926 0.0506 0.0350 0.0004 0.0707 -0.0291 0.0711 -0.0114 122. (0.00093) RY*( 4) C 4 s( 40.30%)p 0.43( 17.34%)d 1.05( 42.35%) 0.0000 -0.0000 0.6328 0.0246 -0.0438 -0.0023 0.1289 0.1462 -0.0180 0.0086 0.1712 -0.1101 -0.0486 0.0094 0.2936 -0.0219 -0.0671 -0.3454 0.1975 -0.3571 0.2670 0.1618 -0.1626 -0.0583 0.1001 -0.0179 0.0050 123. (0.00052) RY*( 5) C 4 s( 0.06%)p99.99( 7.75%)d99.99( 92.20%) -0.0000 -0.0014 -0.0022 0.0227 0.0060 0.0019 -0.0120 0.0458 0.0113 0.0070 -0.0192 0.1633 -0.0820 -0.0069 0.0377 -0.1702 0.1043 0.4268 0.3127 -0.2718 -0.1927 0.2480 0.0877 -0.0762 0.0485 -0.6438 -0.1979 124. (0.00031) RY*( 6) C 4 s( 26.18%)p 2.27( 59.33%)d 0.55( 14.50%) 0.0000 -0.0073 0.4056 0.3108 0.0233 -0.0083 -0.0491 -0.6927 0.2053 0.0070 -0.0053 0.1874 -0.1419 0.0057 -0.0451 -0.0154 -0.1058 0.1752 -0.1901 0.0120 -0.1619 0.1121 0.0074 -0.1009 -0.0597 0.1503 -0.0532 125. (0.00024) RY*( 7) C 4 s( 29.76%)p 0.34( 10.23%)d 2.02( 60.02%) 0.0000 -0.0040 0.5301 -0.1283 -0.0080 -0.0116 0.0646 0.1968 -0.0717 0.0115 -0.0995 -0.0888 -0.1105 0.0051 -0.0442 0.0568 -0.1371 0.2005 0.0829 0.5001 -0.1164 -0.2116 0.2135 0.3081 -0.1922 -0.1980 0.1671 126. (0.00019) RY*( 8) C 4 s( 0.26%)p99.80( 26.09%)d99.99( 73.65%) 0.0000 0.0001 -0.0192 0.0446 0.0160 0.0057 -0.0188 -0.1399 0.0663 0.0123 -0.0785 -0.3612 0.0410 -0.0100 0.0737 0.3034 0.0216 -0.2666 0.1035 0.3443 -0.2460 0.0278 -0.0205 -0.5343 0.2893 -0.3089 0.0988 127. (0.00011) RY*( 9) C 4 s( 11.25%)p 3.01( 33.84%)d 4.88( 54.91%) -0.0000 -0.0106 -0.1614 0.2382 -0.1720 0.0023 -0.1817 -0.1927 -0.4640 0.0041 0.0242 -0.0762 -0.0123 0.0037 -0.0474 -0.0542 -0.2029 -0.0246 0.3943 0.1121 0.2253 0.3604 0.1327 -0.0257 -0.2746 0.0498 0.3220 128. (0.00007) RY*(10) C 4 s( 7.22%)p 4.68( 33.75%)d 8.18( 59.03%) 129. (0.00008) RY*(11) C 4 s( 2.64%)p 2.20( 5.80%)d34.66( 91.56%) 130. (0.00007) RY*(12) C 4 s( 3.63%)p12.62( 45.77%)d13.96( 50.60%) 131. (0.00005) RY*(13) C 4 s( 3.24%)p16.59( 53.74%)d13.28( 43.02%) 132. (0.00004) RY*(14) C 4 s( 5.05%)p10.51( 53.02%)d 8.31( 41.93%) 133. (0.00001) RY*(15) C 4 s( 61.88%)p 0.29( 18.15%)d 0.32( 19.98%) 134. (0.00001) RY*(16) C 4 s( 17.28%)p 1.55( 26.82%)d 3.23( 55.90%) 135. (0.00002) RY*(17) C 4 s( 0.17%)p99.99( 86.44%)d80.67( 13.39%) 136. (0.00000) RY*(18) C 4 s( 0.71%)p 8.80( 6.28%)d99.99( 93.00%) 137. (0.00000) RY*(19) C 4 s( 6.21%)p13.74( 85.36%)d 1.36( 8.43%) 138. (0.00001) RY*(20) C 4 s( 4.10%)p 6.99( 28.69%)d16.37( 67.20%) 139. (0.00000) RY*(21) C 4 s( 73.98%)p 0.33( 24.59%)d 0.02( 1.43%) 140. (0.00000) RY*(22) C 4 s( 0.50%)p12.36( 6.20%)d99.99( 93.29%) 141. (0.00604) RY*( 1) C 5 s( 0.12%)p99.99( 90.90%)d72.83( 8.98%) 0.0000 -0.0206 0.0266 0.0063 -0.0079 0.0134 -0.3930 0.0091 0.0037 0.0135 -0.4980 0.0653 -0.0029 0.0175 -0.7041 0.0755 -0.0016 0.0800 -0.1769 0.0100 -0.1060 -0.0234 -0.0684 -0.0623 0.1151 0.0390 -0.1299 142. (0.00269) RY*( 2) C 5 s( 0.29%)p99.99( 98.08%)d 5.57( 1.63%) -0.0000 0.0106 -0.0293 0.0423 -0.0132 -0.0360 -0.8505 0.0622 0.0836 0.0120 0.4711 -0.0408 -0.0027 -0.0021 0.1279 -0.0656 0.0274 0.0226 -0.0111 -0.0565 0.0723 0.0364 -0.0428 0.0085 0.0341 -0.0532 0.0059 143. (0.00167) RY*( 3) C 5 s( 3.27%)p26.25( 85.94%)d 3.29( 10.78%) 0.0000 -0.0020 0.1651 0.0729 0.0125 0.0003 0.2903 0.0725 -0.0081 -0.0126 0.6218 0.2075 0.0199 0.0151 -0.5508 -0.1708 -0.0826 0.2132 -0.0817 -0.0644 -0.0367 0.1074 -0.0207 -0.0499 0.0396 -0.1816 0.0346 144. (0.00077) RY*( 4) C 5 s( 48.91%)p 0.17( 8.23%)d 0.88( 42.87%) 0.0000 -0.0044 0.6991 -0.0075 -0.0152 0.0078 -0.0306 -0.0162 -0.1059 0.0052 -0.0308 -0.0441 -0.0608 0.0018 0.2403 -0.0490 -0.0550 0.2593 -0.2289 0.2746 -0.0936 0.2238 -0.1476 -0.2171 0.0574 0.2817 -0.1526 145. (0.00060) RY*( 5) C 5 s( 1.09%)p14.87( 16.28%)d75.50( 82.63%) 0.0000 -0.0035 0.1043 -0.0050 0.0053 -0.0003 -0.0035 -0.0593 0.0581 -0.0045 0.0816 -0.2207 0.1485 0.0066 -0.0583 0.2133 -0.1716 0.2210 0.4017 -0.2930 -0.3819 0.0763 0.1097 0.4451 0.1872 0.3539 -0.0900 146. (0.00049) RY*( 6) C 5 s( 11.77%)p 2.43( 28.54%)d 5.07( 59.69%) 0.0000 -0.0035 0.3381 -0.0516 0.0258 0.0129 -0.0025 0.3421 -0.3625 0.0051 -0.0820 -0.0955 0.1267 0.0095 -0.0568 0.0392 0.0046 -0.3064 0.2903 -0.3774 0.4176 0.0770 -0.1678 -0.0616 0.2254 -0.1153 -0.0004 147. (0.00022) RY*( 7) C 5 s( 17.65%)p 1.03( 18.25%)d 3.63( 64.10%) 0.0000 -0.0135 0.4166 0.0527 0.0007 0.0205 -0.0660 0.1461 0.1455 0.0043 -0.0795 0.1828 -0.2298 0.0180 -0.0020 0.1034 -0.1778 -0.2179 -0.0170 0.1779 -0.0494 -0.1371 0.0261 0.5842 -0.2706 -0.3336 0.1176 148. (0.00015) RY*( 8) C 5 s( 1.56%)p 9.72( 15.17%)d53.34( 83.27%) 0.0000 0.0283 0.0715 -0.0541 0.0823 0.0053 0.0120 0.3413 0.0525 -0.0104 0.0496 0.0234 -0.1180 -0.0012 0.0012 -0.0626 -0.1063 0.2395 0.0345 0.0328 0.1993 -0.7510 0.2797 -0.1010 0.0786 0.2525 -0.1042 149. (0.00015) RY*( 9) C 5 s( 8.39%)p 5.00( 41.98%)d 5.92( 49.64%) 0.0000 0.0133 0.2723 -0.0110 0.0971 -0.0059 -0.0865 -0.4855 -0.2123 0.0047 -0.1054 0.0141 0.2010 0.0026 0.0302 -0.2200 0.1743 0.1675 -0.1511 -0.4265 0.0342 -0.1921 0.3107 0.0316 -0.2382 -0.1147 0.2410 150. (0.00008) RY*(10) C 5 s( 15.85%)p 1.49( 23.63%)d 3.82( 60.52%) 151. (0.00008) RY*(11) C 5 s( 8.27%)p 2.95( 24.42%)d 8.14( 67.31%) 152. (0.00005) RY*(12) C 5 s( 12.13%)p 3.36( 40.73%)d 3.88( 47.14%) 153. (0.00005) RY*(13) C 5 s( 2.94%)p 6.38( 18.73%)d26.69( 78.34%) 154. (0.00001) RY*(14) C 5 s( 61.21%)p 0.23( 14.22%)d 0.40( 24.57%) 155. (0.00001) RY*(15) C 5 s( 1.31%)p56.27( 73.60%)d19.19( 25.10%) 156. (0.00001) RY*(16) C 5 s( 0.59%)p99.99( 64.72%)d58.44( 34.69%) 157. (0.00001) RY*(17) C 5 s( 92.90%)p 0.02( 2.08%)d 0.05( 5.02%) 158. (0.00001) RY*(18) C 5 s( 2.38%)p 0.93( 2.21%)d40.04( 95.40%) 159. (0.00001) RY*(19) C 5 s( 0.71%)p99.99( 89.26%)d14.19( 10.03%) 160. (0.00001) RY*(20) C 5 s( 2.48%)p36.78( 91.17%)d 2.56( 6.35%) 161. (0.00001) RY*(21) C 5 s( 6.06%)p 7.86( 47.64%)d 7.64( 46.30%) 162. (0.00000) RY*(22) C 5 s( 0.25%)p17.53( 4.39%)d99.99( 95.36%) 163. (0.00856) RY*( 1) C 6 s( 20.75%)p 3.52( 73.15%)d 0.29( 6.10%) 0.0000 0.0013 0.4471 0.0873 0.0021 0.0231 -0.8246 -0.0262 -0.0215 0.0028 0.0905 0.0098 0.0247 0.0004 -0.1866 0.0769 0.0131 0.0574 -0.0526 -0.0169 -0.0729 -0.0879 0.1459 -0.0087 -0.1202 0.0086 0.0754 164. (0.00461) RY*( 2) C 6 s( 32.77%)p 1.93( 63.38%)d 0.12( 3.85%) -0.0000 0.0018 0.5430 -0.1811 -0.0082 -0.0012 0.3083 -0.0293 0.0267 -0.0112 -0.6046 -0.0361 0.0383 -0.0177 -0.3901 0.1256 0.0225 -0.0325 0.1018 -0.0668 0.1105 -0.0663 0.0427 -0.0301 0.0286 0.0127 0.0478 165. (0.00385) RY*( 3) C 6 s( 22.03%)p 3.34( 73.68%)d 0.19( 4.29%) -0.0000 -0.0044 0.4670 0.0459 0.0044 -0.0168 0.3811 -0.0658 0.0424 0.0048 0.7354 -0.0099 0.0093 -0.0011 -0.1554 0.1414 -0.0062 -0.0108 -0.1402 -0.0467 0.0899 -0.0250 -0.0455 -0.0033 0.0147 0.0987 -0.0151 166. (0.00232) RY*( 4) C 6 s( 37.68%)p 1.59( 60.08%)d 0.06( 2.24%) -0.0000 -0.0033 -0.3412 0.5102 -0.0013 -0.0062 0.0333 0.0464 0.0276 -0.0121 0.0337 -0.0382 0.0433 -0.0077 -0.7592 -0.1170 0.0446 -0.0378 0.0107 0.0464 0.0371 0.0632 0.0005 -0.0812 -0.0602 0.0134 0.0543 167. (0.00146) RY*( 5) C 6 s( 66.94%)p 0.33( 21.84%)d 0.17( 11.22%) -0.0000 0.0063 0.3003 0.7609 0.0169 -0.0194 0.1199 0.1144 0.0783 0.0081 -0.2113 0.0131 -0.0143 -0.0068 0.3692 -0.0323 0.0442 0.2086 -0.1146 -0.0207 -0.1465 0.0921 -0.0774 -0.0594 0.1076 -0.0459 -0.0447 168. (0.00063) RY*( 6) C 6 s( 0.99%)p10.08( 9.97%)d90.07( 89.04%) -0.0000 0.0076 0.0381 0.0793 -0.0457 0.0013 -0.1308 0.0032 0.1161 0.0003 0.0298 0.0867 -0.1321 0.0038 0.1074 -0.1137 -0.1369 -0.3494 0.2967 -0.2604 0.4084 0.0936 -0.0153 -0.5818 0.1956 0.2002 -0.1412 169. (0.00050) RY*( 7) C 6 s( 5.20%)p 3.83( 19.92%)d14.41( 74.89%) -0.0000 0.0036 0.0170 0.2267 -0.0153 -0.0103 0.1058 0.0401 -0.0313 0.0043 0.0425 -0.0404 -0.2307 0.0086 0.1410 0.0456 -0.3265 -0.2005 0.3642 0.2020 0.1693 -0.4030 0.3135 0.1866 -0.2603 -0.1397 0.3517 170. (0.00040) RY*( 8) C 6 s( 0.82%)p 5.57( 4.55%)d99.99( 94.63%) 0.0000 -0.0037 0.0882 -0.0001 0.0196 -0.0029 0.0548 0.0392 -0.0228 -0.0076 -0.0076 0.1317 0.0893 0.0042 0.0164 -0.0970 0.0730 -0.1174 -0.0354 0.2685 0.0936 0.0199 0.1185 -0.1538 -0.5301 -0.3491 -0.6398 171. (0.00031) RY*( 9) C 6 s( 0.87%)p13.23( 11.49%)d99.99( 87.64%) 0.0000 -0.0074 0.0880 0.0235 -0.0184 0.0045 0.0343 -0.0939 -0.0099 -0.0069 -0.0394 0.1884 0.1749 0.0072 0.0663 -0.0746 0.1647 -0.5437 -0.0515 0.5148 -0.3433 0.0997 0.0342 -0.0809 0.0274 0.3848 0.1693 172. (0.00020) RY*(10) C 6 s( 2.57%)p 8.01( 20.57%)d29.94( 76.86%) -0.0000 0.0171 -0.0296 -0.0011 0.1565 -0.0075 0.0469 0.0565 -0.0622 -0.0046 0.0114 0.2769 0.1446 -0.0154 -0.0345 -0.2893 0.1165 -0.1381 -0.2201 -0.2474 -0.1638 -0.6936 0.1202 -0.0971 0.2800 -0.1582 -0.0684 173. (0.00014) RY*(11) C 6 s( 1.34%)p35.45( 47.50%)d38.18( 51.16%) -0.0000 0.0111 0.0326 -0.0754 0.0808 -0.0038 0.0070 0.0297 -0.2060 0.0041 -0.0134 -0.5745 -0.1050 0.0157 0.0385 -0.2852 0.0855 0.2637 -0.1974 0.3910 0.1860 -0.2340 0.0169 -0.3508 0.0379 0.1859 0.0392 174. (0.00008) RY*(12) C 6 s( 1.65%)p12.99( 21.39%)d46.72( 76.96%) 175. (0.00007) RY*(13) C 6 s( 5.25%)p10.16( 53.37%)d 7.87( 41.37%) 176. (0.00005) RY*(14) C 6 s( 0.07%)p99.99( 53.58%)d99.99( 46.35%) 177. (0.00003) RY*(15) C 6 s( 2.08%)p10.27( 21.37%)d36.77( 76.55%) 178. (0.00003) RY*(16) C 6 s( 3.65%)p22.78( 83.10%)d 3.63( 13.25%) 179. (0.00003) RY*(17) C 6 s( 2.54%)p27.79( 70.68%)d10.53( 26.78%) 180. (0.00004) RY*(18) C 6 s( 1.58%)p40.44( 63.72%)d22.02( 34.70%) 181. (0.00000) RY*(19) C 6 s( 90.44%)p 0.07( 5.89%)d 0.04( 3.67%) 182. (0.00000) RY*(20) C 6 s( 0.20%)p99.99( 83.60%)d79.08( 16.19%) 183. (0.00000) RY*(21) C 6 s( 0.32%)p99.99( 33.32%)d99.99( 66.36%) 184. (0.00000) RY*(22) C 6 s( 0.32%)p12.78( 4.03%)d99.99( 95.65%) 185. (0.00617) RY*( 1) C 7 s( 0.08%)p99.99( 90.79%)d99.99( 9.12%) -0.0000 0.0207 -0.0172 0.0109 -0.0016 -0.0203 0.6391 -0.0179 0.0054 0.0156 -0.5226 0.0705 -0.0153 0.0146 -0.4683 0.0244 -0.0064 0.0645 -0.1617 0.0810 -0.2116 0.0086 0.0356 0.0415 -0.0753 0.0013 -0.0292 186. (0.00302) RY*( 2) C 7 s( 0.13%)p99.99( 97.23%)d20.13( 2.64%) 0.0000 0.0064 0.0196 0.0295 -0.0041 -0.0330 -0.7336 -0.0407 0.0827 0.0024 -0.4689 0.0746 -0.0035 -0.0179 -0.4077 0.1784 0.0269 0.0039 -0.0310 0.1029 -0.0402 0.0787 -0.0682 0.0329 0.0133 0.0107 -0.0309 187. (0.00158) RY*( 3) C 7 s( 2.17%)p40.43( 87.93%)d 4.55( 9.89%) 0.0000 -0.0030 0.1401 0.0394 0.0235 0.0139 0.0500 -0.2151 -0.0838 0.0078 -0.5694 -0.1869 -0.0197 -0.0036 0.6491 0.2025 -0.0384 -0.1772 0.1127 0.1126 -0.0405 0.0667 0.0052 -0.1206 0.0228 -0.1415 0.0301 188. (0.00073) RY*( 4) C 7 s( 43.00%)p 0.23( 9.82%)d 1.10( 47.19%) 0.0000 -0.0049 0.6458 0.1026 -0.0482 0.0040 0.0636 0.0233 0.0299 -0.0043 -0.0430 -0.0440 0.1209 -0.0029 -0.2213 -0.0771 0.1389 -0.3157 0.2652 -0.4476 0.2556 0.0632 0.0247 0.0218 -0.0776 -0.1200 0.1033 189. (0.00056) RY*( 5) C 7 s( 20.54%)p 2.04( 41.98%)d 1.82( 37.48%) 0.0000 -0.0040 0.4318 0.1299 0.0452 0.0229 -0.0525 0.5304 -0.0687 -0.0018 0.0288 -0.3373 0.0545 -0.0024 0.0678 0.0849 -0.0328 0.3606 -0.1702 0.1925 -0.1907 -0.1387 0.0602 0.2172 0.0271 -0.2069 -0.1697 190. (0.00049) RY*( 6) C 7 s( 11.01%)p 1.05( 11.59%)d 7.03( 77.40%) 0.0000 -0.0082 0.3265 -0.0568 0.0138 0.0111 0.0259 0.0942 -0.2081 -0.0115 0.0210 0.2186 -0.0582 0.0035 0.0945 0.0188 -0.0439 -0.2866 -0.4000 0.2999 0.1638 0.0562 -0.2741 0.1731 -0.0128 0.5355 0.1410 191. (0.00039) RY*( 7) C 7 s( 4.25%)p 5.15( 21.86%)d17.39( 73.89%) 0.0000 -0.0103 0.1905 -0.0744 0.0235 0.0044 0.0627 -0.1331 -0.2270 -0.0013 0.1391 0.1788 -0.0055 -0.0089 -0.0259 0.2237 -0.2081 0.2766 0.1702 -0.1238 -0.1624 0.5954 -0.2635 -0.0962 0.1669 0.0346 -0.3598 192. (0.00024) RY*( 8) C 7 s( 4.20%)p 7.33( 30.78%)d15.47( 65.02%) 0.0000 -0.0144 0.1216 0.1643 -0.0058 0.0080 -0.0143 -0.4773 0.1838 -0.0032 0.1272 -0.1013 -0.0005 -0.0110 0.0123 -0.1268 -0.0560 0.1648 0.1362 0.2655 -0.0775 0.2153 0.1329 0.5380 -0.4026 0.0318 0.1066 193. (0.00015) RY*( 9) C 7 s( 6.97%)p 7.51( 52.28%)d 5.85( 40.75%) 0.0000 -0.0165 -0.1637 0.2012 -0.0457 -0.0088 0.0439 0.2039 0.1023 -0.0072 0.0128 -0.6038 -0.0867 -0.0087 -0.1754 -0.2191 -0.1328 -0.2458 0.1879 0.2485 0.0701 0.3784 -0.1141 -0.1831 0.1288 0.1963 0.0165 194. (0.00012) RY*(10) C 7 s( 3.99%)p12.97( 51.73%)d11.11( 44.29%) 0.0000 0.0030 -0.0655 0.1821 -0.0491 -0.0092 -0.0694 0.1664 -0.0403 0.0018 -0.3222 0.0983 -0.2684 -0.0075 0.1919 -0.4817 -0.1692 0.3898 -0.0610 -0.3646 0.2641 0.0926 0.0484 0.0526 -0.1183 0.2299 -0.0627 195. (0.00008) RY*(11) C 7 s( 7.05%)p 5.52( 38.92%)d 7.66( 54.03%) 196. (0.00007) RY*(12) C 7 s( 10.70%)p 3.10( 33.20%)d 5.24( 56.10%) 197. (0.00004) RY*(13) C 7 s( 4.74%)p 2.91( 13.81%)d17.19( 81.45%) 198. (0.00004) RY*(14) C 7 s( 6.28%)p 9.66( 60.71%)d 5.25( 33.00%) 199. (0.00002) RY*(15) C 7 s( 4.58%)p17.93( 82.13%)d 2.90( 13.29%) 200. (0.00001) RY*(16) C 7 s( 5.48%)p 3.09( 16.95%)d14.15( 77.57%) 201. (0.00001) RY*(17) C 7 s( 1.88%)p16.71( 31.40%)d35.51( 66.72%) 202. (0.00000) RY*(18) C 7 s( 0.51%)p 9.67( 4.89%)d99.99( 94.60%) 203. (0.00000) RY*(19) C 7 s( 84.73%)p 0.13( 10.77%)d 0.05( 4.50%) 204. (0.00001) RY*(20) C 7 s( 3.91%)p23.52( 92.08%)d 1.02( 4.00%) 205. (0.00000) RY*(21) C 7 s( 73.37%)p 0.23( 16.91%)d 0.13( 9.72%) 206. (0.00001) RY*(22) C 7 s( 0.55%)p 4.36( 2.39%)d99.99( 97.06%) 207. (0.00602) RY*( 1) C 8 s( 0.22%)p99.99( 87.67%)d56.07( 12.11%) -0.0000 0.0176 0.0164 0.0389 0.0081 0.0026 -0.5619 0.0485 0.0283 0.0163 -0.3817 0.0375 -0.0291 0.0196 -0.6361 0.0622 -0.0268 -0.1224 0.1704 -0.0340 0.1131 0.0086 0.0641 0.1289 -0.1184 -0.1042 0.1322 208. (0.00257) RY*( 2) C 8 s( 1.97%)p47.90( 94.39%)d 1.85( 3.64%) 0.0000 0.0086 0.1389 0.0185 0.0007 0.0407 0.7497 -0.1511 -0.1218 -0.0157 -0.5002 0.0684 0.0276 -0.0027 -0.2932 0.0236 -0.0108 -0.0883 0.0964 -0.0843 0.0973 0.0255 -0.0036 0.0098 0.0120 -0.0312 0.0298 209. (0.00120) RY*( 3) C 8 s( 0.67%)p99.99( 84.09%)d22.60( 15.24%) -0.0000 0.0001 0.0815 0.0084 0.0059 0.0055 -0.2122 -0.0429 -0.0260 0.0172 -0.6323 -0.1560 -0.0527 -0.0130 0.5934 0.1116 0.0372 0.0259 -0.0838 0.0415 0.0980 0.0148 -0.0215 -0.1617 -0.0476 -0.3181 0.0556 210. (0.00093) RY*( 4) C 8 s( 49.50%)p 0.19( 9.18%)d 0.83( 41.32%) -0.0000 0.0045 0.6992 -0.0722 0.0289 0.0027 -0.0235 -0.0136 0.0121 0.0066 0.2340 0.0173 -0.0846 0.0121 0.1417 -0.0540 -0.0741 -0.2725 0.1876 -0.2973 0.1349 -0.3157 0.1757 0.1504 -0.0372 -0.1762 0.1075 211. (0.00040) RY*( 5) C 8 s( 1.86%)p 5.14( 9.56%)d47.57( 88.57%) 0.0000 -0.0060 0.0835 0.1058 0.0207 -0.0005 -0.0223 0.1374 -0.1677 -0.0071 -0.1008 0.0403 0.0263 0.0052 0.0743 -0.1460 0.0937 0.4717 0.2069 -0.2985 -0.4800 0.2247 0.0728 0.4250 0.1926 -0.1127 0.1208 212. (0.00031) RY*( 6) C 8 s( 1.77%)p20.73( 36.72%)d34.72( 61.51%) 0.0000 -0.0095 0.1216 0.0288 -0.0447 0.0046 0.0142 0.1485 -0.4783 -0.0022 0.0002 -0.1729 0.2434 -0.0061 -0.0371 -0.1024 0.1230 -0.3165 -0.3171 0.3588 -0.3189 -0.0471 0.0545 0.2379 -0.3346 -0.0855 -0.0537 213. (0.00017) RY*( 7) C 8 s( 14.82%)p 1.83( 27.15%)d 3.92( 58.03%) 0.0000 0.0029 0.3751 0.0760 -0.0405 0.0121 -0.0923 0.2081 -0.0085 0.0092 -0.2103 -0.0803 -0.2468 0.0060 0.0215 -0.3265 -0.0260 -0.0387 0.1896 0.2046 -0.1581 0.1227 -0.0251 -0.2785 0.0912 0.5775 -0.2024 214. (0.00013) RY*( 8) C 8 s( 13.79%)p 1.57( 21.61%)d 4.68( 64.59%) 0.0000 0.0032 0.3583 0.0454 -0.0865 0.0123 0.0320 0.1803 0.0092 -0.0058 0.1364 -0.1984 0.0151 0.0122 -0.2467 0.0417 -0.2477 0.3193 -0.4393 -0.1224 0.0362 0.3287 -0.1218 -0.3648 -0.0927 -0.2214 0.1451 215. (0.00010) RY*( 9) C 8 s( 3.96%)p 3.18( 12.57%)d21.09( 83.47%) 0.0000 -0.0309 -0.0286 0.1633 0.1056 0.0058 0.0591 0.1632 0.2269 -0.0118 0.0881 -0.1314 -0.0126 -0.0154 0.1176 0.0590 0.0346 -0.4969 0.1613 -0.1165 0.0579 0.6325 -0.3056 0.2070 -0.0510 -0.0760 -0.0140 216. (0.00008) RY*(10) C 8 s( 1.12%)p52.08( 58.36%)d36.16( 40.52%) 217. (0.00008) RY*(11) C 8 s( 25.56%)p 0.87( 22.33%)d 2.04( 52.12%) 218. (0.00005) RY*(12) C 8 s( 22.22%)p 2.53( 56.26%)d 0.97( 21.53%) 219. (0.00003) RY*(13) C 8 s( 2.69%)p20.99( 56.49%)d15.17( 40.82%) 220. (0.00002) RY*(14) C 8 s( 0.76%)p78.07( 59.30%)d52.58( 39.94%) 221. (0.00003) RY*(15) C 8 s( 0.57%)p99.99( 63.45%)d62.86( 35.98%) 222. (0.00000) RY*(16) C 8 s( 93.69%)p 0.03( 2.56%)d 0.04( 3.75%) 223. (0.00000) RY*(17) C 8 s( 12.15%)p 1.50( 18.21%)d 5.73( 69.64%) 224. (0.00001) RY*(18) C 8 s( 1.76%)p 7.87( 13.83%)d48.04( 84.42%) 225. (0.00001) RY*(19) C 8 s( 22.00%)p 3.29( 72.47%)d 0.25( 5.53%) 226. (0.00001) RY*(20) C 8 s( 1.79%)p10.43( 18.63%)d44.58( 79.59%) 227. (0.00001) RY*(21) C 8 s( 24.49%)p 2.86( 69.98%)d 0.23( 5.53%) 228. (0.00000) RY*(22) C 8 s( 2.81%)p 1.91( 5.36%)d32.72( 91.84%) 229. (0.00104) RY*( 1) H 9 s( 99.88%)p 0.00( 0.12%) -0.0023 0.9994 0.0007 0.0332 0.0075 0.0076 230. (0.00022) RY*( 2) H 9 s( 0.07%)p99.99( 99.93%) 0.0002 -0.0080 0.0256 0.2249 0.7216 -0.6542 231. (0.00016) RY*( 3) H 9 s( 94.23%)p 0.06( 5.77%) 0.0040 0.0025 0.9707 -0.0184 -0.1760 -0.1625 232. (0.00004) RY*( 4) H 9 s( 0.19%)p99.99( 99.81%) 233. (0.00005) RY*( 5) H 9 s( 5.67%)p16.62( 94.33%) 234. (0.00172) RY*( 1) H 10 s( 98.77%)p 0.01( 1.23%) -0.0037 0.9938 0.0015 -0.0794 -0.0226 -0.0740 235. (0.00026) RY*( 2) H 10 s( 89.34%)p 0.12( 10.66%) 0.0024 -0.0097 0.9451 0.1299 0.1015 -0.2818 236. (0.00018) RY*( 3) H 10 s( 7.50%)p12.33( 92.50%) 0.0029 0.0165 0.2734 -0.1237 -0.7500 0.5893 237. (0.00007) RY*( 4) H 10 s( 2.19%)p44.68( 97.81%) 238. (0.00005) RY*( 5) H 10 s( 2.24%)p43.64( 97.76%) 239. (0.00717) RY*( 1) C 11 s( 1.47%)p64.20( 94.29%)d 2.89( 4.25%) 0.0000 -0.0269 0.1176 -0.0006 0.0117 0.0043 -0.4186 0.0219 0.0026 0.0297 0.8190 0.0638 -0.0423 -0.0114 0.2882 -0.0778 -0.0180 -0.0309 -0.1043 -0.0303 -0.0721 0.1160 -0.0293 0.0596 -0.0520 0.0027 -0.0627 240. (0.00519) RY*( 2) C 11 s( 5.98%)p13.43( 80.25%)d 2.30( 13.77%) 0.0000 -0.0119 0.2411 0.0356 0.0150 -0.0027 0.0295 -0.0438 0.0114 0.0295 0.2139 0.2941 -0.0406 0.0342 -0.8049 0.0099 -0.1255 -0.0272 -0.0266 0.0257 0.0114 0.2048 0.0151 -0.0409 0.0037 -0.2987 0.0488 241. (0.00328) RY*( 3) C 11 s( 6.42%)p13.10( 84.09%)d 1.48( 9.49%) 0.0000 -0.0045 0.2528 -0.0115 0.0111 -0.0035 0.7763 0.0228 0.0949 0.0186 0.3694 -0.1487 -0.1536 0.0175 0.1451 0.1526 -0.0407 -0.0217 0.0137 0.0469 -0.0743 -0.2252 0.0372 -0.0047 0.1543 -0.0838 0.0599 242. (0.00225) RY*( 4) C 11 s( 31.23%)p 1.04( 32.37%)d 1.17( 36.41%) 0.0000 -0.0082 0.5575 -0.0324 -0.0175 0.0092 -0.3722 0.0871 0.0609 0.0010 -0.1842 -0.2673 -0.0432 0.0314 0.0118 0.2414 -0.0845 -0.0269 -0.0727 0.1007 0.0673 -0.4653 -0.0692 0.1683 -0.0664 -0.2900 0.0725 243. (0.00111) RY*( 5) C 11 s( 9.61%)p 3.58( 34.45%)d 5.82( 55.94%) -0.0000 0.0076 0.3068 0.0419 0.0137 0.0119 0.0709 0.2022 0.0270 0.0152 -0.2191 0.3800 -0.0057 0.0038 0.2820 -0.1593 -0.0128 -0.4195 0.2303 0.0493 -0.0888 0.2982 0.1586 0.3777 0.1187 -0.1537 -0.1598 244. (0.00061) RY*( 6) C 11 s( 3.52%)p 5.70( 20.08%)d21.70( 76.40%) 0.0000 -0.0085 0.1516 -0.1092 0.0151 -0.0003 -0.0150 -0.1415 -0.0125 0.0009 0.0259 -0.2830 -0.1513 -0.0073 -0.2289 0.1179 0.1021 -0.0608 0.1088 -0.6084 0.0339 0.0949 0.0797 0.4220 0.0704 0.4027 -0.1286 245. (0.00049) RY*( 7) C 11 s( 16.69%)p 1.52( 25.31%)d 3.47( 58.00%) -0.0000 0.0053 0.4073 0.0036 0.0316 -0.0119 -0.0078 -0.3339 0.0366 0.0080 -0.1827 -0.0017 0.1762 0.0025 0.1839 -0.0644 -0.1941 0.2821 -0.4099 -0.1171 -0.2208 0.3228 0.1472 -0.2071 0.2707 0.0849 0.1435 246. (0.00029) RY*( 8) C 11 s( 14.20%)p 2.05( 29.13%)d 3.99( 56.67%) -0.0000 0.0022 0.3663 0.0492 0.0735 0.0004 0.1573 0.1374 -0.3985 0.0021 0.0276 -0.0063 0.1939 0.0017 0.0421 -0.2144 -0.0519 0.2191 0.1987 0.0709 0.3451 0.1348 -0.1591 0.0159 -0.4360 0.2686 0.2215 247. (0.00028) RY*( 9) C 11 s( 5.44%)p 1.17( 6.39%)d16.20( 88.17%) -0.0000 0.0041 0.1999 -0.1074 0.0539 -0.0137 -0.0826 -0.1008 0.0167 0.0147 -0.0187 0.0275 -0.1910 -0.0059 -0.0707 -0.0524 0.0288 -0.5658 0.0401 0.1091 -0.0721 -0.1449 0.2297 -0.5160 -0.1428 0.4221 0.0651 248. (0.00018) RY*(10) C 11 s( 1.49%)p16.56( 24.70%)d49.50( 73.81%) -0.0000 0.0031 0.0576 0.0858 -0.0650 -0.0143 0.0010 -0.0205 -0.4212 -0.0027 -0.0588 0.1307 -0.1498 0.0097 0.0566 -0.1491 0.0200 0.0860 0.2157 -0.4413 -0.5185 -0.2217 -0.1797 -0.2356 -0.1200 -0.2474 -0.0898 249. (0.00010) RY*(11) C 11 s( 0.68%)p51.67( 35.24%)d93.94( 64.07%) -0.0000 0.0072 -0.0393 0.0445 0.0569 -0.0022 0.1394 0.3797 0.0418 -0.0037 -0.0555 -0.0097 0.1846 -0.0028 0.0056 0.3759 -0.0922 -0.2219 -0.4887 -0.1891 -0.1794 0.1865 -0.1703 -0.0389 -0.4368 0.0290 -0.1669 250. (0.00011) RY*(12) C 11 s( 3.98%)p14.14( 56.31%)d 9.97( 39.71%) -0.0000 -0.0081 0.1418 0.1396 -0.0128 -0.0118 -0.1237 0.6019 0.2053 0.0034 -0.0347 0.1252 -0.2480 -0.0032 -0.0160 0.2276 0.1128 0.3446 0.2054 -0.0524 -0.0103 0.1114 -0.0321 -0.2815 0.2891 0.2383 0.0147 251. (0.00006) RY*(13) C 11 s( 7.70%)p 3.69( 28.42%)d 8.30( 63.88%) 252. (0.00003) RY*(14) C 11 s( 12.15%)p 3.78( 45.88%)d 3.45( 41.97%) 253. (0.00002) RY*(15) C 11 s( 0.82%)p92.11( 75.55%)d28.81( 23.63%) 254. (0.00002) RY*(16) C 11 s( 1.53%)p42.23( 64.68%)d22.06( 33.78%) 255. (0.00001) RY*(17) C 11 s( 2.36%)p14.49( 34.21%)d26.87( 63.43%) 256. (0.00001) RY*(18) C 11 s( 1.15%)p19.74( 22.74%)d66.06( 76.10%) 257. (0.00000) RY*(19) C 11 s( 90.28%)p 0.04( 3.33%)d 0.07( 6.39%) 258. (0.00000) RY*(20) C 11 s( 0.58%)p99.99( 67.87%)d54.22( 31.55%) 259. (0.00001) RY*(21) C 11 s( 1.90%)p11.34( 21.55%)d40.28( 76.55%) 260. (0.00001) RY*(22) C 11 s( 80.76%)p 0.17( 13.63%)d 0.07( 5.61%) 261. (0.00230) RY*( 1) O 12 s( 6.86%)p13.02( 89.33%)d 0.56( 3.81%) -0.0000 -0.0004 0.2596 -0.0345 -0.0031 -0.0042 0.0808 0.0079 0.0111 0.0098 -0.2962 0.0440 -0.0189 -0.0244 0.8889 -0.0750 0.0018 0.0311 -0.0205 0.0613 0.0203 -0.0761 -0.0746 -0.0412 -0.0119 -0.1376 -0.0218 262. (0.00151) RY*( 2) O 12 s( 84.09%)p 0.15( 12.60%)d 0.04( 3.32%) 0.0000 0.0047 0.9166 -0.0254 -0.0017 0.0056 -0.0407 0.1464 0.0364 0.0233 -0.0820 -0.0289 -0.0558 0.0037 -0.2972 0.0427 -0.0113 0.1517 -0.0086 0.0055 -0.0281 -0.0501 0.0583 -0.0475 -0.0055 -0.0048 0.0319 263. (0.00102) RY*( 3) O 12 s( 2.91%)p28.83( 83.87%)d 4.54( 13.22%) 0.0000 -0.0010 0.1435 0.0922 0.0020 0.0041 0.7885 -0.1104 0.0350 0.0093 0.4157 -0.1670 0.0042 -0.0038 0.0465 0.0228 -0.0109 -0.1862 -0.0676 0.0147 -0.0499 0.0115 -0.0033 0.2776 0.0804 -0.0808 0.0009 264. (0.00030) RY*( 4) O 12 s( 5.69%)p 8.47( 48.19%)d 8.11( 46.12%) -0.0000 -0.0151 -0.0313 0.2353 -0.0183 -0.0021 0.0728 -0.1345 0.1135 -0.0144 -0.5638 -0.1287 -0.0969 0.0011 -0.2002 -0.2478 0.0111 -0.1674 0.0305 -0.3526 0.0607 0.1879 -0.0173 0.2964 -0.0543 -0.4207 0.0295 265. (0.00023) RY*( 5) O 12 s( 6.76%)p 6.40( 43.26%)d 7.40( 49.98%) -0.0000 -0.0108 0.0406 0.2560 0.0168 -0.0531 -0.3968 0.2679 0.0907 0.0278 0.3915 0.0584 -0.0388 0.0008 0.1694 0.0649 -0.0227 0.1967 0.0778 -0.0531 0.0260 0.1163 -0.0632 0.6384 -0.0082 -0.1625 0.0040 266. (0.00011) RY*( 6) O 12 s( 3.63%)p 3.77( 13.69%)d22.76( 82.67%) -0.0000 0.0073 -0.0933 0.1656 0.0121 -0.0272 0.1517 -0.2124 0.0881 -0.0057 -0.0538 0.1800 0.1389 0.0258 -0.0355 0.0535 0.0295 0.6254 -0.1803 -0.3467 0.0270 -0.5078 0.0658 0.0383 0.1353 -0.0002 -0.0149 267. (0.00006) RY*( 7) O 12 s( 0.77%)p69.35( 53.18%)d60.06( 46.06%) 268. (0.00007) RY*( 8) O 12 s( 1.31%)p66.49( 87.01%)d 8.93( 11.68%) 269. (0.00005) RY*( 9) O 12 s( 1.20%)p10.70( 12.86%)d71.49( 85.94%) 270. (0.00003) RY*(10) O 12 s( 0.84%)p44.06( 37.09%)d73.73( 62.07%) 271. (0.00002) RY*(11) O 12 s( 0.95%)p81.26( 77.18%)d23.03( 21.87%) 272. (0.00001) RY*(12) O 12 s( 0.62%)p82.32( 51.37%)d76.92( 48.00%) 273. (0.00000) RY*(13) O 12 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.05%) 274. (0.00000) RY*(14) O 12 s( 0.06%)p99.99( 6.80%)d99.99( 93.14%) 275. (0.00000) RY*(15) O 12 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 276. (0.00000) RY*(16) O 12 s( 0.03%)p73.50( 2.20%)d99.99( 97.77%) 277. (0.00000) RY*(17) O 12 s( 1.30%)p56.25( 73.12%)d19.68( 25.58%) 278. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 6.79%)d13.74( 93.21%) 279. (0.00000) RY*(19) O 12 s( 0.48%)p99.99( 96.85%)d 5.57( 2.67%) 280. (0.00000) RY*(20) O 12 s( 0.01%)p 1.00( 4.27%)d22.43( 95.72%) 281. (0.00001) RY*(21) O 12 s( 82.59%)p 0.01( 0.71%)d 0.20( 16.70%) 282. (0.00000) RY*(22) O 12 s( 0.02%)p40.58( 0.94%)d99.99( 99.04%) 283. (0.00368) RY*( 1) H 13 s( 95.66%)p 0.05( 4.34%) -0.0235 0.9777 -0.0101 -0.2013 0.0442 0.0301 284. (0.00047) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 0.0027 -0.0011 0.0128 -0.1261 0.1227 -0.9843 285. (0.00035) RY*( 3) H 13 s( 2.23%)p43.86( 97.77%) 0.0230 0.0511 0.1384 0.4411 0.8832 0.0554 286. (0.00021) RY*( 4) H 13 s( 53.63%)p 0.86( 46.37%) 0.0067 0.1415 0.7185 0.5487 -0.3881 -0.1095 287. (0.00007) RY*( 5) H 13 s( 48.55%)p 1.06( 51.45%) 288. (0.00486) RY*( 1) C 14 s( 2.14%)p43.91( 93.92%)d 1.84( 3.94%) 0.0000 -0.0024 0.1417 0.0343 0.0119 -0.0170 0.2383 -0.0779 -0.0001 -0.0181 0.3922 0.0234 -0.0213 -0.0474 0.8457 -0.0526 0.0276 0.0829 -0.0201 -0.0200 -0.0233 0.0388 0.0224 -0.0292 0.0028 -0.1667 0.0239 289. (0.00278) RY*( 2) C 14 s( 3.95%)p20.12( 79.50%)d 4.19( 16.55%) -0.0000 -0.0133 0.1979 -0.0037 -0.0132 0.0043 0.3082 -0.1659 0.0160 -0.0087 -0.7073 0.3519 0.0738 0.0049 0.1820 -0.0904 -0.0352 -0.1696 0.2519 0.0978 -0.1322 -0.0644 0.0309 -0.1042 0.1414 -0.0842 0.0567 290. (0.00154) RY*( 3) C 14 s( 4.06%)p21.65( 87.91%)d 1.98( 8.04%) 0.0000 -0.0104 0.1526 -0.1305 -0.0123 -0.0425 -0.7683 0.3930 0.0389 -0.0097 -0.1510 0.0687 0.0277 0.0115 0.3168 -0.0255 -0.0393 -0.2484 0.1007 0.0094 -0.0332 -0.0102 -0.0257 -0.0146 -0.0360 -0.0467 0.0533 291. (0.00099) RY*( 4) C 14 s( 50.40%)p 0.10( 4.89%)d 0.89( 44.70%) 0.0000 -0.0120 0.7071 -0.0605 -0.0163 -0.0142 0.0074 -0.1034 0.0150 0.0157 0.0806 -0.0852 -0.0299 0.0003 -0.1471 -0.0223 -0.0270 0.0198 0.0797 -0.0779 0.1243 -0.3233 0.1428 0.5207 -0.0913 -0.0847 -0.0852 292. (0.00065) RY*( 5) C 14 s( 12.59%)p 2.07( 26.03%)d 4.88( 61.38%) 0.0000 0.0073 0.1326 0.3268 -0.0383 -0.0115 -0.1625 0.0050 -0.1056 0.0016 -0.1690 0.3314 -0.0588 0.0017 0.0368 -0.2771 0.0507 0.5669 -0.1676 -0.1557 -0.0306 0.3057 -0.2162 0.1824 -0.1439 0.2102 -0.0286 293. (0.00043) RY*( 6) C 14 s( 20.68%)p 0.66( 13.63%)d 3.18( 65.69%) 0.0000 0.0228 0.4440 0.0739 -0.0603 -0.0035 -0.0509 -0.2378 0.1242 -0.0072 0.1275 -0.1508 0.1147 0.0012 -0.0822 -0.0228 -0.0477 -0.2661 -0.1208 0.3926 -0.0711 0.4837 -0.1932 -0.2316 0.0805 0.2218 -0.1782 294. (0.00022) RY*( 7) C 14 s( 13.86%)p 1.96( 27.14%)d 4.26( 59.00%) -0.0000 0.0021 -0.2225 0.2971 0.0292 -0.0130 0.0393 0.0210 -0.4198 -0.0111 -0.0529 -0.1354 -0.0755 0.0025 0.0601 -0.0231 0.2488 -0.3340 0.2621 0.2129 0.0872 0.2896 -0.0441 0.4893 -0.0863 -0.1309 -0.0838 295. (0.00016) RY*( 8) C 14 s( 2.11%)p18.88( 39.89%)d27.45( 58.00%) -0.0000 0.0034 0.1300 0.0647 0.0055 0.0285 0.1690 0.3985 -0.2614 -0.0002 -0.0170 -0.1572 0.1811 -0.0078 -0.0287 -0.2838 0.0566 0.1556 0.1907 0.2211 0.2586 -0.2386 -0.0953 -0.4012 -0.3063 -0.0060 -0.2878 296. (0.00011) RY*( 9) C 14 s( 9.69%)p 5.86( 56.81%)d 3.46( 33.51%) 0.0000 -0.0052 0.2835 0.1253 0.0282 0.0016 -0.0364 0.1495 -0.2604 0.0123 0.1142 0.1486 -0.4690 -0.0102 -0.1744 0.3107 0.3070 0.1255 0.1223 -0.0229 -0.0594 0.0739 0.0182 -0.3196 0.3250 -0.2824 0.0838 297. (0.00009) RY*(10) C 14 s( 0.95%)p39.67( 37.66%)d64.66( 61.39%) 298. (0.00009) RY*(11) C 14 s( 3.13%)p14.04( 43.88%)d16.95( 52.99%) 299. (0.00006) RY*(12) C 14 s( 25.03%)p 0.88( 21.93%)d 2.12( 53.04%) 300. (0.00006) RY*(13) C 14 s( 1.13%)p40.93( 46.06%)d46.94( 52.82%) 301. (0.00006) RY*(14) C 14 s( 1.00%)p41.05( 41.00%)d58.09( 58.00%) 302. (0.00002) RY*(15) C 14 s( 4.94%)p16.59( 81.90%)d 2.67( 13.17%) 303. (0.00000) RY*(16) C 14 s( 0.90%)p 4.19( 3.77%)d99.99( 95.33%) 304. (0.00001) RY*(17) C 14 s( 38.06%)p 0.30( 11.58%)d 1.32( 50.36%) 305. (0.00000) RY*(18) C 14 s( 1.18%)p 2.59( 3.05%)d81.39( 95.78%) 306. (0.00001) RY*(19) C 14 s( 0.36%)p99.99( 95.20%)d12.47( 4.45%) 307. (0.00000) RY*(20) C 14 s( 1.04%)p69.17( 71.71%)d26.29( 27.25%) 308. (0.00000) RY*(21) C 14 s( 96.40%)p 0.02( 1.95%)d 0.02( 1.65%) 309. (0.00001) RY*(22) C 14 s( 6.57%)p 1.64( 10.80%)d12.58( 82.63%) 310. (0.01323) RY*( 1) C 15 s( 6.94%)p13.25( 91.97%)d 0.16( 1.09%) 0.0000 0.0374 0.2603 0.0037 -0.0163 0.0385 0.5343 -0.0302 -0.0199 -0.0337 -0.7727 0.0366 0.0283 0.0071 0.1756 -0.0166 -0.0008 -0.0580 -0.0455 0.0351 0.0373 0.0021 -0.0018 -0.0229 -0.0463 -0.0076 0.0105 311. (0.00526) RY*( 2) C 15 s( 7.05%)p11.87( 83.60%)d 1.33( 9.36%) -0.0000 -0.0041 0.2505 -0.0874 0.0066 -0.0114 -0.7371 -0.2020 0.0633 0.0017 -0.3505 0.0405 0.0040 0.0014 0.3455 0.0577 -0.0225 0.0693 0.0045 0.0022 -0.0591 -0.1123 -0.0279 -0.2222 0.1037 -0.0105 -0.1078 312. (0.00247) RY*( 3) C 15 s( 4.22%)p11.49( 48.45%)d11.22( 47.33%) -0.0000 -0.0029 0.1862 -0.0864 0.0030 -0.0205 0.3279 -0.5115 0.0795 -0.0154 0.2708 0.0210 0.0579 -0.0012 -0.0714 0.1569 -0.0399 0.2010 -0.1919 -0.1869 -0.1647 -0.1963 -0.0816 -0.4291 0.1267 -0.0278 -0.2964 313. (0.00190) RY*( 4) C 15 s( 0.65%)p49.38( 31.88%)d99.99( 67.48%) 0.0000 0.0007 0.0282 0.0677 0.0327 0.0015 -0.1336 -0.0622 -0.1007 0.0018 -0.1836 0.1458 -0.0889 -0.0074 -0.4513 -0.0650 -0.1268 -0.1131 0.0637 -0.5147 0.0152 0.5531 -0.0165 -0.2519 0.0222 -0.1330 0.0704 314. (0.00134) RY*( 5) C 15 s( 12.62%)p 3.84( 48.48%)d 3.08( 38.90%) 0.0000 -0.0019 0.3464 0.0759 0.0209 -0.0014 0.0666 0.1541 -0.0426 -0.0222 0.3021 -0.0821 0.1451 -0.0235 0.5600 -0.1261 0.0721 -0.1801 -0.1614 -0.4301 0.0901 0.2590 0.1556 0.0668 -0.1447 0.1054 -0.0984 315. (0.00123) RY*( 6) C 15 s( 26.50%)p 1.20( 31.83%)d 1.57( 41.67%) 0.0000 -0.0006 0.5107 0.0639 0.0131 0.0050 -0.1401 0.1233 -0.0845 -0.0168 0.0083 -0.2507 0.1105 0.0212 -0.3992 0.1840 -0.0852 0.2130 -0.4645 0.1455 0.2887 -0.0149 -0.0216 0.1588 -0.1505 -0.0201 0.0453 316. (0.00048) RY*( 7) C 15 s( 2.83%)p 4.75( 13.45%)d29.57( 83.72%) 0.0000 -0.0093 0.1408 -0.0808 -0.0432 0.0034 0.0009 0.0908 0.3142 0.0096 0.0320 0.0164 -0.0565 -0.0030 -0.0690 0.0418 -0.1281 -0.5279 -0.2700 0.1382 -0.2916 0.0947 -0.0239 0.2368 0.4645 -0.2674 -0.1687 317. (0.00030) RY*( 8) C 15 s( 11.29%)p 2.85( 32.23%)d 5.00( 56.48%) -0.0000 0.0080 -0.1950 0.2654 0.0660 -0.0050 -0.0127 -0.4239 0.1168 0.0034 -0.0569 -0.2787 -0.1441 -0.0007 -0.0037 0.0939 0.1349 -0.2092 -0.0270 0.0553 0.5312 0.0838 0.3538 0.0401 0.2504 0.1733 -0.0924 318. (0.00027) RY*( 9) C 15 s( 46.26%)p 0.54( 24.76%)d 0.63( 28.98%) -0.0000 -0.0022 0.5193 0.4302 -0.0885 -0.0045 0.0408 0.0750 0.0551 -0.0048 0.1775 0.3330 -0.2401 0.0021 -0.0941 -0.1316 0.1050 -0.0423 0.3719 0.1555 0.0401 -0.1757 0.1494 -0.1413 0.1542 0.0019 0.1642 319. (0.00009) RY*(10) C 15 s( 6.75%)p 5.26( 35.49%)d 8.56( 57.76%) 320. (0.00006) RY*(11) C 15 s( 40.00%)p 0.42( 16.63%)d 1.08( 43.37%) 321. (0.00004) RY*(12) C 15 s( 3.20%)p13.12( 41.99%)d17.13( 54.81%) 322. (0.00004) RY*(13) C 15 s( 1.70%)p18.01( 30.53%)d39.98( 67.78%) 323. (0.00003) RY*(14) C 15 s( 9.79%)p 1.01( 9.90%)d 8.20( 80.31%) 324. (0.00000) RY*(15) C 15 s( 92.85%)p 0.03( 3.17%)d 0.04( 3.98%) 325. (0.00000) RY*(16) C 15 s( 1.05%)p77.81( 81.35%)d16.83( 17.60%) 326. (0.00000) RY*(17) C 15 s( 19.02%)p 0.61( 11.67%)d 3.64( 69.31%) 327. (0.00001) RY*(18) C 15 s( 0.54%)p12.63( 6.83%)d99.99( 92.63%) 328. (0.00000) RY*(19) C 15 s( 0.48%)p99.99( 88.27%)d23.40( 11.25%) 329. (0.00001) RY*(20) C 15 s( 0.19%)p99.99( 71.14%)d99.99( 28.67%) 330. (0.00001) RY*(21) C 15 s( 3.21%)p 5.16( 16.57%)d24.98( 80.22%) 331. (0.00001) RY*(22) C 15 s( 2.96%)p27.06( 80.02%)d 5.76( 17.02%) 332. (0.00482) RY*( 1) O 16 s( 4.38%)p21.56( 94.39%)d 0.28( 1.23%) 0.0000 -0.0013 0.2042 0.0455 0.0007 0.0125 -0.1597 0.0602 -0.0293 -0.0010 -0.0850 0.0879 0.0456 -0.0079 0.9467 0.0220 0.0004 0.0399 0.0133 0.0267 0.0394 -0.0060 -0.0773 0.0315 -0.0169 -0.0053 0.0308 333. (0.00318) RY*( 2) O 16 s( 3.39%)p27.89( 94.49%)d 0.63( 2.12%) 0.0000 -0.0005 0.1478 0.1096 -0.0004 0.0136 -0.7696 -0.0049 -0.0050 -0.0018 -0.5422 0.0733 0.0232 -0.0030 -0.2182 -0.0682 -0.0178 -0.0321 0.0513 -0.0515 -0.0201 0.0063 0.0068 -0.0371 -0.0990 0.0541 -0.0173 334. (0.00079) RY*( 3) O 16 s( 24.94%)p 2.56( 63.80%)d 0.45( 11.26%) 0.0000 -0.0065 0.4712 0.1651 -0.0068 0.0172 0.5544 0.0796 -0.0261 -0.0143 -0.5610 0.0235 0.0430 -0.0033 -0.0662 0.0341 -0.0205 -0.1880 0.0047 -0.2204 0.0308 0.0109 0.0335 0.1444 -0.0422 0.0505 -0.0357 335. (0.00054) RY*( 4) O 16 s( 43.31%)p 1.00( 43.14%)d 0.31( 13.55%) 0.0000 0.0024 0.6503 -0.1002 0.0149 0.0148 -0.1346 -0.1177 -0.0693 0.0118 0.4668 0.3621 0.0961 -0.0055 -0.1517 -0.1107 -0.0256 -0.2130 -0.0222 0.1455 0.0046 0.1720 -0.0384 0.1870 -0.0317 -0.0228 0.0294 336. (0.00015) RY*( 5) O 16 s( 3.79%)p 2.61( 9.89%)d22.76( 86.31%) -0.0000 0.0052 0.1803 -0.0734 0.0035 -0.0293 -0.0478 -0.1743 -0.0437 0.0052 0.1788 0.1143 0.0090 0.0019 0.0030 0.1354 -0.0023 0.1825 -0.0870 -0.5248 0.0793 -0.3801 0.1450 -0.3321 0.1235 0.4839 -0.1240 337. (0.00013) RY*( 6) O 16 s( 39.05%)p 0.49( 19.08%)d 1.07( 41.87%) -0.0000 0.0118 0.0875 0.6186 -0.0064 -0.0154 -0.0650 -0.1387 -0.0543 0.0352 0.2078 -0.2544 0.1985 -0.0129 -0.0521 0.1013 -0.0499 0.4658 0.0681 -0.2223 0.0053 0.0961 -0.0320 0.3427 -0.0852 -0.1128 0.0026 338. (0.00009) RY*( 7) O 16 s( 18.34%)p 0.69( 12.67%)d 3.76( 68.99%) 339. (0.00004) RY*( 8) O 16 s( 3.31%)p 9.31( 30.85%)d19.88( 65.84%) 340. (0.00004) RY*( 9) O 16 s( 6.53%)p 9.83( 64.14%)d 4.49( 29.33%) 341. (0.00001) RY*(10) O 16 s( 0.87%)p63.88( 55.35%)d50.52( 43.78%) 342. (0.00000) RY*(11) O 16 s( 1.33%)p69.40( 92.38%)d 4.73( 6.29%) 343. (0.00000) RY*(12) O 16 s( 0.00%)p 1.00( 99.08%)d 0.01( 0.92%) 344. (0.00000) RY*(13) O 16 s( 0.92%)p99.99( 94.97%)d 4.46( 4.11%) 345. (0.00000) RY*(14) O 16 s( 0.56%)p 1.68( 0.94%)d99.99( 98.50%) 346. (0.00000) RY*(15) O 16 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 347. (0.00000) RY*(16) O 16 s( 0.01%)p61.28( 0.69%)d99.99( 99.30%) 348. (0.00001) RY*(17) O 16 s( 44.96%)p 0.69( 30.87%)d 0.54( 24.17%) 349. (0.00000) RY*(18) O 16 s( 0.17%)p 7.26( 1.21%)d99.99( 98.62%) 350. (0.00001) RY*(19) O 16 s( 0.12%)p99.99( 80.85%)d99.99( 19.03%) 351. (0.00000) RY*(20) O 16 s( 0.99%)p 0.98( 0.97%)d99.08( 98.04%) 352. (0.00001) RY*(21) O 16 s( 3.07%)p 3.52( 10.79%)d28.08( 86.14%) 353. (0.00000) RY*(22) O 16 s( 0.11%)p 1.75( 0.19%)d99.99( 99.70%) 354. (0.00423) RY*( 1) C 17 s( 4.65%)p19.48( 90.48%)d 1.05( 4.87%) -0.0000 0.0021 0.2008 -0.0783 0.0015 -0.0010 0.8701 0.0571 -0.0175 -0.0019 -0.3046 0.1741 0.0517 0.0021 -0.1027 -0.0879 -0.0117 -0.0265 0.0353 -0.0648 0.0175 -0.1091 0.0932 -0.0260 0.0727 -0.1022 0.0727 355. (0.00178) RY*( 2) C 17 s( 18.89%)p 3.74( 70.60%)d 0.56( 10.50%) -0.0000 -0.0023 -0.0907 0.4251 -0.0040 -0.0136 -0.1529 -0.1202 0.0072 -0.0066 -0.7824 -0.0481 -0.0217 0.0062 0.2241 0.0504 -0.0117 0.0176 0.0512 -0.0500 0.0198 0.0892 0.0267 0.2829 -0.0752 -0.0007 0.0697 356. (0.00143) RY*( 3) C 17 s( 0.38%)p99.99( 83.10%)d43.16( 16.52%) -0.0000 -0.0002 0.0198 0.0584 0.0043 -0.0012 0.1875 -0.0434 0.0407 -0.0005 0.2416 0.0170 0.0050 0.0034 0.8532 0.0556 0.0504 0.0159 0.0037 -0.2209 0.1395 0.2210 -0.1230 -0.1142 0.0867 -0.0873 0.0674 357. (0.00052) RY*( 4) C 17 s( 2.56%)p 6.53( 16.72%)d31.52( 80.72%) -0.0000 -0.0038 0.1263 0.0964 0.0187 -0.0033 -0.0983 0.2404 -0.1211 -0.0165 -0.1179 0.0881 0.0967 -0.0146 -0.0421 -0.0940 0.2073 0.1072 0.0420 0.4910 -0.0119 0.3558 -0.1671 -0.2815 0.1449 -0.5458 -0.0063 358. (0.00049) RY*( 5) C 17 s( 24.97%)p 0.99( 24.67%)d 2.02( 50.37%) -0.0000 -0.0084 0.4758 0.1423 0.0543 0.0070 -0.2356 0.2619 -0.1372 -0.0069 -0.1474 0.1239 0.0539 0.0129 0.1892 -0.1351 -0.0974 -0.3231 -0.0304 -0.0227 -0.1046 -0.3354 0.1001 -0.3910 0.1663 0.2720 -0.0996 359. (0.00013) RY*( 6) C 17 s( 3.90%)p13.94( 54.42%)d10.68( 41.68%) 0.0000 -0.0024 0.1757 -0.0405 -0.0809 -0.0010 -0.1286 -0.4221 0.3525 0.0113 -0.0455 0.2026 0.3832 -0.0127 0.0373 -0.0512 -0.1759 0.5295 -0.1458 0.0531 0.0260 -0.1622 0.1787 -0.1440 0.1669 -0.0621 -0.0303 360. (0.00011) RY*( 7) C 17 s( 21.86%)p 1.07( 23.46%)d 2.50( 54.68%) 0.0000 -0.0056 0.4583 -0.0880 0.0282 -0.0039 -0.1322 0.3766 0.1584 -0.0016 0.0707 -0.0218 -0.1117 -0.0057 0.0607 -0.0855 0.1457 0.1623 -0.1992 -0.1098 0.2501 -0.1098 0.2181 0.4283 -0.3081 -0.2561 0.0508 361. (0.00007) RY*( 8) C 17 s( 20.62%)p 2.68( 55.27%)d 1.17( 24.11%) 362. (0.00003) RY*( 9) C 17 s( 7.39%)p 7.42( 54.86%)d 5.11( 37.75%) 363. (0.00000) RY*(10) C 17 s( 8.52%)p 8.85( 75.33%)d 1.90( 16.15%) 364. (0.00001) RY*(11) C 17 s( 2.53%)p37.47( 94.65%)d 1.12( 2.83%) 365. (0.00000) RY*(12) C 17 s( 5.38%)p14.84( 79.91%)d 2.73( 14.71%) 366. (0.00001) RY*(13) C 17 s( 26.00%)p 1.20( 31.21%)d 1.65( 42.79%) 367. (0.00000) RY*(14) C 17 s( 2.64%)p 1.19( 3.15%)d35.67( 94.21%) 368. (0.00000) RY*(15) C 17 s( 11.03%)p 1.71( 18.81%)d 6.36( 70.16%) 369. (0.00000) RY*(16) C 17 s( 1.08%)p 3.23( 3.48%)d88.63( 95.44%) 370. (0.00000) RY*(17) C 17 s( 4.39%)p 9.33( 40.97%)d12.44( 54.64%) 371. (0.00000) RY*(18) C 17 s( 7.86%)p 0.62( 4.90%)d11.11( 87.24%) 372. (0.00000) RY*(19) C 17 s( 97.51%)p 0.02( 1.78%)d 0.01( 0.71%) 373. (0.00000) RY*(20) C 17 s( 10.02%)p 0.98( 9.79%)d 8.00( 80.19%) 374. (0.00000) RY*(21) C 17 s( 17.79%)p 3.40( 60.47%)d 1.22( 21.73%) 375. (0.00000) RY*(22) C 17 s( 0.04%)p59.77( 2.32%)d99.99( 97.64%) 376. (0.00202) RY*( 1) H 18 s( 99.73%)p 0.00( 0.27%) -0.0029 0.9986 0.0009 -0.0047 -0.0336 0.0396 377. (0.00021) RY*( 2) H 18 s( 62.17%)p 0.61( 37.83%) -0.0022 -0.0236 0.7881 -0.4170 -0.4181 0.1720 378. (0.00010) RY*( 3) H 18 s( 13.97%)p 6.16( 86.03%) 379. (0.00009) RY*( 4) H 18 s( 20.12%)p 3.97( 79.88%) 380. (0.00006) RY*( 5) H 18 s( 4.04%)p23.78( 95.96%) 381. (0.00153) RY*( 1) H 19 s( 98.97%)p 0.01( 1.03%) -0.0029 0.9948 0.0017 -0.0262 -0.0864 0.0465 382. (0.00012) RY*( 2) H 19 s( 42.25%)p 1.37( 57.75%) -0.0021 -0.0709 0.6462 -0.4816 -0.4604 0.3654 383. (0.00009) RY*( 3) H 19 s( 1.76%)p55.72( 98.24%) 384. (0.00007) RY*( 4) H 19 s( 55.04%)p 0.82( 44.96%) 385. (0.00004) RY*( 5) H 19 s( 2.00%)p49.01( 98.00%) 386. (0.00197) RY*( 1) H 20 s( 99.65%)p 0.00( 0.35%) -0.0028 0.9983 0.0014 -0.0290 -0.0501 0.0104 387. (0.00020) RY*( 2) H 20 s( 55.86%)p 0.79( 44.14%) -0.0025 -0.0358 0.7465 -0.3835 -0.3906 0.3766 388. (0.00010) RY*( 3) H 20 s( 13.40%)p 6.46( 86.60%) 389. (0.00008) RY*( 4) H 20 s( 22.28%)p 3.49( 77.72%) 390. (0.00006) RY*( 5) H 20 s( 8.84%)p10.32( 91.16%) 391. (0.00070) RY*( 1) H 21 s( 93.85%)p 0.07( 6.15%) -0.0001 0.9678 -0.0422 -0.1007 -0.0109 -0.2264 392. (0.00036) RY*( 2) H 21 s( 35.41%)p 1.82( 64.59%) 0.0009 0.2068 0.5580 0.1820 0.3867 0.6806 393. (0.00015) RY*( 3) H 21 s( 67.59%)p 0.48( 32.41%) 0.0017 -0.1055 0.8153 -0.2740 -0.1578 -0.4734 394. (0.00005) RY*( 4) H 21 s( 1.88%)p52.08( 98.12%) 395. (0.00005) RY*( 5) H 21 s( 1.31%)p75.42( 98.69%) 396. (0.00369) RY*( 1) H 22 s( 99.24%)p 0.01( 0.76%) 0.0089 0.9962 -0.0011 -0.0293 -0.0567 0.0594 397. (0.00020) RY*( 2) H 22 s( 56.34%)p 0.77( 43.66%) -0.0004 -0.0485 0.7491 -0.3176 -0.5643 0.1313 398. (0.00015) RY*( 3) H 22 s( 3.26%)p29.67( 96.74%) 0.0043 0.0031 0.1805 0.9355 -0.2459 0.1780 399. (0.00011) RY*( 4) H 22 s( 40.77%)p 1.45( 59.23%) -0.0035 0.0610 0.6356 0.1160 0.7090 -0.2759 400. (0.00005) RY*( 5) H 22 s( 0.41%)p99.99( 99.59%) 401. (0.00229) RY*( 1) H 23 s( 99.45%)p 0.01( 0.55%) 0.0031 0.9973 0.0007 0.0429 0.0510 0.0319 402. (0.00032) RY*( 2) H 23 s( 95.30%)p 0.05( 4.70%) 0.0014 -0.0162 0.9761 0.1187 0.1753 0.0463 403. (0.00021) RY*( 3) H 23 s( 1.33%)p74.21( 98.67%) 0.0012 0.0209 0.1134 -0.2005 -0.6778 0.6979 404. (0.00006) RY*( 4) H 23 s( 1.53%)p64.19( 98.47%) 405. (0.00004) RY*( 5) H 23 s( 2.41%)p40.54( 97.59%) 406. (0.00097) RY*( 1) H 24 s( 98.87%)p 0.01( 1.13%) -0.0013 0.9943 0.0021 0.0610 0.0482 0.0724 407. (0.00026) RY*( 2) H 24 s( 0.24%)p99.99( 99.76%) 0.0002 0.0030 0.0488 -0.2345 -0.7297 0.6404 408. (0.00017) RY*( 3) H 24 s( 99.22%)p 0.01( 0.78%) -0.0003 -0.0100 0.9961 0.0635 0.0592 0.0149 409. (0.00006) RY*( 4) H 24 s( 0.40%)p99.99( 99.60%) 410. (0.00004) RY*( 5) H 24 s( 1.30%)p75.67( 98.70%) 411. (0.00052) RY*( 1) H 25 s( 93.44%)p 0.07( 6.56%) -0.0003 0.9662 0.0279 -0.0584 0.1772 0.1754 412. (0.00016) RY*( 2) H 25 s( 68.22%)p 0.47( 31.78%) -0.0094 -0.1476 0.8126 0.1866 0.3101 0.4322 413. (0.00014) RY*( 3) H 25 s( 0.00%)p 1.00(100.00%) -0.0001 -0.0035 0.0053 0.2409 0.7302 -0.6393 414. (0.00006) RY*( 4) H 25 s( 34.65%)p 1.89( 65.35%) 415. (0.00002) RY*( 5) H 25 s( 3.73%)p25.79( 96.27%) 416. (0.00218) RY*( 1) H 26 s( 97.88%)p 0.02( 2.12%) 0.0037 0.9894 0.0030 -0.0702 0.1120 -0.0607 417. (0.00023) RY*( 2) H 26 s( 40.87%)p 1.45( 59.13%) -0.0022 -0.0460 0.6376 -0.7216 -0.1726 -0.2022 418. (0.00011) RY*( 3) H 26 s( 13.42%)p 6.45( 86.58%) -0.0082 -0.1017 0.3518 0.1222 0.9183 -0.0876 419. (0.00008) RY*( 4) H 26 s( 45.70%)p 1.19( 54.30%) 420. (0.00004) RY*( 5) H 26 s( 2.18%)p44.86( 97.82%) 421. (0.00220) RY*( 1) H 27 s( 98.04%)p 0.02( 1.96%) 0.0038 0.9901 0.0028 -0.1157 -0.0376 0.0695 422. (0.00022) RY*( 2) H 27 s( 41.25%)p 1.42( 58.75%) -0.0022 -0.0445 0.6407 -0.6385 0.0644 -0.4192 423. (0.00011) RY*( 3) H 27 s( 11.62%)p 7.61( 88.38%) -0.0082 -0.1003 0.3257 -0.2650 -0.1638 0.8870 424. (0.00009) RY*( 4) H 27 s( 46.95%)p 1.13( 53.05%) 425. (0.00004) RY*( 5) H 27 s( 2.20%)p44.53( 97.80%) 426. (0.00892) BD*( 1) C 1 - O 2 ( 67.75%) 0.8231* C 1 s( 22.73%)p 3.39( 77.13%)d 0.01( 0.13%) 0.0001 0.4749 -0.0430 -0.0011 -0.0008 0.5729 -0.0119 -0.0095 0.0009 -0.5358 0.0403 0.0020 -0.0009 -0.3905 0.0405 -0.0012 -0.0007 -0.0235 -0.0074 -0.0166 -0.0059 0.0180 0.0051 0.0013 -0.0000 -0.0064 -0.0020 ( 32.25%) -0.5679* O 2 s( 28.51%)p 2.50( 71.26%)d 0.01( 0.23%) -0.0000 0.5330 -0.0316 -0.0011 -0.0000 -0.5233 0.0284 0.0041 -0.0004 0.5273 -0.0022 -0.0055 -0.0015 0.3997 0.0078 -0.0047 -0.0018 -0.0231 -0.0015 -0.0183 -0.0023 0.0368 0.0001 -0.0099 -0.0011 0.0022 -0.0001 427. (0.01048) BD*( 1) C 1 - H 25 ( 41.09%) 0.6410* C 1 s( 25.18%)p 2.97( 74.75%)d 0.00( 0.06%) 0.0002 -0.5018 0.0026 -0.0026 -0.0001 0.7671 0.0124 0.0030 -0.0015 0.0939 0.0018 -0.0009 -0.0008 0.3874 0.0064 0.0001 -0.0014 -0.0049 -0.0026 -0.0153 -0.0063 0.0027 -0.0068 -0.0154 -0.0018 0.0051 -0.0017 ( 58.91%) -0.7675* H 25 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0011 0.0003 -0.0202 -0.0031 -0.0110 428. (0.02311) BD*( 1) C 1 - H 26 ( 41.29%) 0.6425* C 1 s( 26.10%)p 2.83( 73.83%)d 0.00( 0.07%) -0.0000 -0.5107 -0.0126 0.0009 -0.0002 0.0586 -0.0123 0.0042 -0.0016 0.2166 0.0072 0.0030 0.0009 -0.8293 -0.0055 -0.0020 -0.0005 -0.0062 0.0040 0.0018 -0.0008 0.0085 0.0063 -0.0006 0.0019 -0.0214 -0.0050 ( 58.71%) -0.7662* H 26 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0057 0.0002 -0.0016 -0.0061 0.0211 429. (0.02294) BD*( 1) C 1 - H 27 ( 41.23%) 0.6421* C 1 s( 26.13%)p 2.83( 73.81%)d 0.00( 0.07%) -0.0000 -0.5110 -0.0128 0.0009 -0.0002 -0.2774 -0.0152 0.0021 -0.0019 -0.8086 -0.0014 -0.0035 0.0000 0.0841 0.0020 0.0037 0.0003 -0.0126 -0.0055 -0.0043 0.0048 0.0042 0.0025 0.0170 0.0017 0.0096 0.0046 ( 58.77%) -0.7666* H 27 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0057 0.0002 0.0072 0.0207 -0.0027 430. (0.03349) BD*( 1) O 2 - C 3 ( 31.60%) 0.5622* O 2 s( 33.27%)p 2.00( 66.54%)d 0.01( 0.19%) 0.0000 -0.5768 0.0066 -0.0024 0.0000 -0.7726 0.0130 0.0088 0.0013 0.0121 -0.0062 -0.0020 0.0020 -0.2608 -0.0022 0.0009 0.0027 -0.0085 -0.0005 -0.0308 -0.0020 -0.0082 0.0010 -0.0277 -0.0025 0.0071 0.0011 ( 68.40%) -0.8270* C 3 s( 23.71%)p 3.21( 76.17%)d 0.01( 0.12%) 0.0002 -0.4867 0.0141 -0.0006 -0.0001 0.8371 -0.0280 -0.0053 -0.0048 -0.0526 -0.0151 0.0015 -0.0016 0.2377 -0.0268 -0.0003 -0.0035 0.0043 0.0033 -0.0132 0.0099 -0.0005 -0.0023 -0.0247 0.0103 0.0123 -0.0036 431. (0.02889) BD*( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 38.65%)p 1.59( 61.30%)d 0.00( 0.05%) -0.0001 -0.6217 -0.0036 0.0001 0.0002 -0.2211 -0.0088 0.0034 0.0014 -0.4577 0.0052 0.0033 -0.0002 -0.5953 0.0028 0.0051 0.0002 -0.0036 0.0063 -0.0072 0.0023 -0.0179 -0.0016 0.0033 -0.0049 -0.0068 0.0042 ( 50.26%) -0.7089* C 4 s( 34.73%)p 1.88( 65.13%)d 0.00( 0.14%) 0.0000 -0.5893 -0.0059 0.0004 -0.0012 0.3345 -0.0284 0.0014 -0.0018 0.4163 0.0014 -0.0091 0.0027 0.6042 -0.0083 -0.0098 0.0025 -0.0042 -0.0065 -0.0147 -0.0036 -0.0314 0.0008 -0.0006 0.0041 -0.0082 -0.0043 432. (0.41022) BD*( 2) C 3 - C 4 ( 53.06%) 0.7284* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0006 -0.0000 0.0008 0.0003 -0.2286 -0.0030 -0.0028 -0.0015 -0.7290 -0.0109 -0.0096 -0.0045 0.6447 0.0093 0.0088 0.0042 -0.0098 0.0001 0.0048 0.0004 -0.0043 0.0002 0.0021 -0.0009 0.0127 -0.0014 ( 46.94%) -0.6851* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0011 -0.0008 0.0006 0.0002 -0.2312 -0.0050 -0.0038 -0.0001 -0.7355 -0.0169 -0.0118 -0.0013 0.6359 0.0146 0.0102 0.0013 0.0047 -0.0011 0.0013 0.0019 0.0029 0.0002 -0.0075 -0.0027 -0.0154 -0.0028 433. (0.02331) BD*( 1) C 3 - C 8 ( 49.17%) 0.7012* C 3 s( 37.39%)p 1.67( 62.55%)d 0.00( 0.06%) 0.0002 -0.6115 -0.0014 0.0001 0.0001 -0.4431 -0.0328 0.0069 0.0012 0.5055 -0.0043 -0.0042 -0.0002 0.4150 -0.0167 -0.0023 0.0002 0.0126 -0.0033 0.0086 -0.0071 -0.0153 -0.0035 0.0011 -0.0036 0.0013 -0.0004 ( 50.83%) -0.7129* C 8 s( 34.52%)p 1.89( 65.34%)d 0.00( 0.14%) -0.0002 -0.5875 0.0086 -0.0001 -0.0011 0.5062 -0.0358 -0.0034 -0.0009 -0.4990 0.0026 0.0081 -0.0028 -0.3828 -0.0099 0.0081 -0.0036 0.0188 0.0062 0.0078 0.0089 -0.0282 0.0010 -0.0034 0.0032 0.0030 0.0013 434. (0.01463) BD*( 1) C 4 - C 5 ( 49.24%) 0.7017* C 4 s( 36.68%)p 1.72( 63.21%)d 0.00( 0.11%) 0.0002 -0.6054 -0.0145 0.0014 -0.0000 -0.7639 0.0129 0.0105 -0.0015 0.0592 0.0218 -0.0071 0.0016 -0.2083 0.0301 -0.0042 0.0011 0.0142 -0.0031 -0.0051 -0.0050 -0.0118 0.0077 -0.0215 -0.0059 0.0122 0.0029 ( 50.76%) -0.7124* C 5 s( 35.36%)p 1.83( 64.54%)d 0.00( 0.11%) -0.0000 -0.5943 -0.0198 0.0019 0.0002 0.7758 -0.0217 -0.0080 0.0019 -0.0907 0.0292 -0.0041 0.0004 0.1819 0.0252 -0.0077 0.0014 0.0044 0.0002 -0.0153 -0.0021 -0.0122 0.0079 -0.0217 -0.0059 0.0080 0.0044 435. (0.01478) BD*( 1) C 4 - H 24 ( 40.19%) 0.6339* C 4 s( 28.44%)p 2.52( 71.52%)d 0.00( 0.04%) 0.0003 -0.5330 0.0166 -0.0013 0.0012 0.4990 0.0096 -0.0038 -0.0016 -0.5298 0.0007 0.0017 0.0017 -0.4305 0.0039 0.0007 0.0013 0.0107 0.0078 0.0063 0.0090 -0.0093 -0.0047 -0.0031 0.0035 0.0031 0.0006 ( 59.81%) -0.7734* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0005 -0.0119 0.0130 0.0108 436. (0.02182) BD*( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 37.02%)p 1.70( 62.89%)d 0.00( 0.09%) -0.0001 -0.6084 -0.0031 -0.0024 -0.0002 -0.5000 0.0227 0.0038 0.0000 0.4808 0.0012 -0.0084 0.0023 0.3833 0.0114 -0.0078 0.0026 0.0134 0.0065 0.0055 0.0087 -0.0241 0.0007 -0.0022 0.0021 0.0008 0.0015 ( 50.07%) -0.7076* C 6 s( 34.02%)p 1.94( 65.89%)d 0.00( 0.09%) -0.0000 -0.5832 -0.0011 0.0108 -0.0007 0.4795 0.0082 0.0030 0.0006 -0.5081 0.0097 -0.0021 -0.0015 -0.4127 0.0191 -0.0019 -0.0010 0.0163 0.0071 0.0076 0.0100 -0.0170 -0.0008 -0.0062 0.0049 0.0068 -0.0006 437. (0.31685) BD*( 2) C 5 - C 6 ( 48.27%) 0.6948* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0049 -0.0009 0.0008 -0.0002 -0.2311 -0.0072 -0.0042 -0.0012 -0.7383 -0.0124 -0.0161 -0.0028 0.6327 0.0108 0.0131 0.0032 0.0026 -0.0019 0.0042 0.0019 0.0020 0.0001 -0.0109 -0.0011 -0.0132 -0.0035 ( 51.73%) -0.7192* C 6 s( 0.01%)p99.99( 99.95%)d 3.71( 0.04%) -0.0000 0.0053 0.0091 -0.0005 0.0002 -0.2223 -0.0039 0.0003 0.0011 -0.7354 -0.0007 0.0078 0.0003 0.6397 0.0013 -0.0084 0.0000 0.0111 0.0022 -0.0132 -0.0031 0.0025 0.0009 0.0069 0.0049 -0.0007 0.0046 438. (0.01659) BD*( 1) C 5 - H 23 ( 40.00%) 0.6325* C 5 s( 27.49%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0004 -0.5239 0.0194 0.0007 0.0000 -0.3032 -0.0022 0.0033 0.0027 -0.4628 -0.0041 0.0048 0.0023 -0.6467 -0.0061 0.0061 0.0036 -0.0050 -0.0056 -0.0105 -0.0037 -0.0182 -0.0029 0.0005 0.0042 -0.0073 -0.0046 ( 60.00%) -0.7746* H 23 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0020 -0.0015 0.0069 0.0089 0.0126 439. (0.02507) BD*( 1) C 6 - C 7 ( 49.73%) 0.7052* C 6 s( 33.61%)p 1.97( 66.31%)d 0.00( 0.08%) -0.0000 -0.5796 0.0028 0.0101 -0.0001 0.2947 0.0135 0.0024 0.0006 0.4428 -0.0130 0.0016 0.0004 0.6162 -0.0109 0.0023 0.0021 -0.0047 -0.0069 -0.0153 -0.0037 -0.0186 -0.0036 -0.0046 0.0070 -0.0050 -0.0063 ( 50.27%) -0.7090* C 7 s( 35.87%)p 1.79( 64.03%)d 0.00( 0.10%) -0.0001 -0.5989 -0.0042 -0.0000 -0.0007 -0.3201 0.0257 0.0009 0.0024 -0.4260 -0.0068 0.0085 -0.0016 -0.5962 0.0027 0.0105 -0.0010 0.0007 -0.0078 -0.0071 -0.0062 -0.0283 -0.0015 0.0009 0.0033 -0.0065 -0.0044 440. (0.03572) BD*( 1) C 6 - C 11 ( 48.10%) 0.6936* C 6 s( 32.32%)p 2.09( 67.65%)d 0.00( 0.04%) 0.0000 -0.5683 -0.0048 -0.0140 0.0008 -0.7951 -0.0242 -0.0073 0.0009 0.0631 -0.0070 -0.0015 0.0004 -0.1990 0.0020 0.0028 -0.0005 0.0026 -0.0006 -0.0036 -0.0045 -0.0050 0.0059 -0.0129 -0.0064 0.0072 0.0038 ( 51.90%) -0.7204* C 11 s( 27.60%)p 2.62( 72.30%)d 0.00( 0.11%) -0.0002 -0.5253 -0.0073 0.0004 -0.0001 0.8255 0.0096 -0.0029 -0.0002 -0.0213 -0.0144 0.0031 0.0007 0.2015 0.0066 -0.0038 0.0017 0.0010 -0.0013 -0.0138 -0.0019 0.0045 0.0051 -0.0272 -0.0030 0.0095 -0.0013 441. (0.01342) BD*( 1) C 7 - C 8 ( 50.72%) 0.7122* C 7 s( 35.38%)p 1.82( 64.50%)d 0.00( 0.12%) 0.0000 0.5946 0.0162 -0.0025 -0.0004 -0.7710 0.0108 0.0103 -0.0006 0.0444 0.0271 -0.0055 0.0009 -0.2154 0.0355 -0.0017 0.0007 -0.0111 0.0020 0.0087 0.0039 0.0111 -0.0076 0.0240 0.0062 -0.0125 -0.0033 ( 49.28%) -0.7020* C 8 s( 37.09%)p 1.69( 62.81%)d 0.00( 0.10%) -0.0001 0.6088 -0.0145 -0.0013 -0.0004 0.7655 -0.0202 -0.0116 0.0020 -0.0808 0.0275 -0.0026 0.0013 0.1835 0.0240 -0.0068 0.0020 -0.0011 -0.0007 0.0163 0.0027 0.0136 -0.0072 0.0188 0.0077 -0.0056 -0.0051 442. (0.32004) BD*( 2) C 7 - C 8 ( 53.38%) 0.7306* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0035 0.0006 -0.0007 -0.0005 0.2250 0.0052 0.0063 0.0009 0.7293 0.0081 0.0143 0.0014 -0.6454 -0.0064 -0.0135 -0.0011 -0.0094 -0.0053 0.0116 0.0040 -0.0016 -0.0021 -0.0103 -0.0020 -0.0054 0.0021 ( 46.62%) -0.6828* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0015 0.0002 0.0000 0.0001 0.2303 0.0059 0.0044 0.0001 0.7271 0.0178 0.0148 0.0006 -0.6457 -0.0160 -0.0135 -0.0006 0.0078 0.0050 -0.0021 -0.0042 0.0039 0.0014 -0.0031 0.0016 -0.0134 -0.0020 443. (0.01651) BD*( 1) C 7 - H 10 ( 38.48%) 0.6203* C 7 s( 28.61%)p 2.49( 71.35%)d 0.00( 0.04%) 0.0004 -0.5347 0.0161 -0.0021 0.0003 -0.4993 -0.0021 0.0017 0.0033 0.5325 0.0091 0.0003 -0.0006 0.4247 0.0114 0.0020 0.0004 0.0106 0.0076 0.0079 0.0073 -0.0096 -0.0040 -0.0012 0.0025 0.0031 0.0011 ( 61.52%) -0.7844* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0035 -0.0005 0.0144 -0.0127 -0.0080 444. (0.01460) BD*( 1) C 8 - H 9 ( 39.87%) 0.6314* C 8 s( 28.24%)p 2.54( 71.72%)d 0.00( 0.04%) -0.0003 0.5311 0.0192 0.0009 -0.0006 -0.3193 -0.0072 0.0025 0.0030 -0.4625 -0.0021 -0.0007 0.0016 -0.6334 -0.0048 0.0001 0.0028 0.0038 0.0068 0.0089 0.0062 0.0104 0.0072 0.0027 -0.0043 0.0022 0.0060 ( 60.13%) -0.7754* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0006 0.0089 0.0111 0.0156 445. (0.02571) BD*( 1) C 11 - O 12 ( 65.75%) 0.8109* C 11 s( 21.13%)p 3.73( 78.76%)d 0.01( 0.12%) -0.0001 0.4583 0.0349 0.0012 -0.0012 0.3179 -0.0021 -0.0024 0.0029 -0.8054 0.0394 0.0014 -0.0034 -0.1899 -0.0136 0.0055 0.0008 -0.0139 0.0073 -0.0038 -0.0000 0.0145 -0.0035 -0.0162 0.0136 -0.0145 0.0033 ( 34.25%) -0.5852* O 12 s( 28.56%)p 2.49( 71.21%)d 0.01( 0.23%) 0.0000 0.5339 -0.0235 -0.0006 0.0001 -0.3132 0.0122 0.0016 -0.0020 0.7561 -0.0159 -0.0088 -0.0009 0.2044 -0.0063 0.0036 -0.0002 -0.0130 -0.0015 -0.0028 -0.0002 0.0158 0.0012 -0.0346 -0.0024 -0.0252 -0.0004 446. (0.02722) BD*( 1) C 11 - C 14 ( 47.75%) 0.6910* C 11 s( 30.43%)p 2.28( 69.50%)d 0.00( 0.08%) -0.0002 -0.5516 -0.0011 0.0004 -0.0004 -0.4585 0.0020 -0.0020 0.0002 -0.5838 0.0047 0.0003 -0.0025 0.3791 0.0104 -0.0040 0.0006 -0.0155 0.0019 0.0088 -0.0011 0.0203 0.0048 0.0049 -0.0023 0.0028 0.0023 ( 52.25%) -0.7228* C 14 s( 31.42%)p 2.18( 68.48%)d 0.00( 0.11%) -0.0001 -0.5605 -0.0033 -0.0013 -0.0005 0.4432 -0.0256 -0.0055 -0.0018 0.5761 -0.0157 -0.0135 0.0006 -0.3937 0.0158 0.0010 -0.0011 -0.0073 -0.0091 0.0092 0.0028 0.0227 0.0015 0.0087 0.0022 0.0152 -0.0036 447. (0.05891) BD*( 1) C 11 - H 22 ( 42.15%) 0.6493* C 11 s( 20.91%)p 3.78( 78.97%)d 0.01( 0.11%) 0.0003 -0.4565 0.0278 -0.0002 -0.0002 -0.0771 0.0148 -0.0028 0.0021 -0.0812 -0.0134 0.0033 -0.0009 -0.8812 -0.0166 0.0004 0.0012 -0.0019 -0.0020 0.0031 0.0039 -0.0079 -0.0028 -0.0038 -0.0034 -0.0319 -0.0005 ( 57.85%) -0.7606* H 22 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0080 -0.0010 0.0019 0.0015 0.0167 448. (0.06797) BD*( 1) O 12 - H 13 ( 22.11%) 0.4702* O 12 s( 24.74%)p 3.03( 74.91%)d 0.01( 0.35%) 0.0001 -0.4973 0.0096 -0.0014 0.0003 -0.8520 0.0219 0.0011 0.0028 -0.0420 -0.0176 0.0090 0.0021 0.1431 -0.0070 0.0027 -0.0004 -0.0350 0.0005 0.0112 -0.0000 0.0031 0.0005 -0.0344 -0.0018 0.0306 -0.0013 ( 77.89%) -0.8826* H 13 s( 99.92%)p 0.00( 0.08%) -0.9994 -0.0195 0.0020 0.0243 0.0149 -0.0039 449. (0.03620) BD*( 1) C 14 - C 15 ( 49.78%) 0.7055* C 14 s( 37.82%)p 1.64( 62.03%)d 0.00( 0.15%) -0.0000 -0.6149 -0.0100 0.0017 -0.0011 -0.7640 0.0381 0.0032 -0.0024 0.0991 0.0084 -0.0100 0.0039 0.1579 -0.0156 0.0033 -0.0005 0.0117 0.0013 0.0131 0.0019 0.0054 -0.0042 -0.0236 -0.0083 0.0222 0.0002 ( 50.22%) -0.7087* C 15 s( 40.26%)p 1.48( 59.68%)d 0.00( 0.06%) -0.0002 -0.6345 -0.0040 0.0003 0.0001 0.7452 -0.0037 -0.0111 -0.0014 -0.0687 0.0053 0.0010 -0.0013 -0.1912 -0.0002 0.0026 0.0004 0.0019 -0.0047 0.0092 0.0028 -0.0017 0.0034 -0.0196 0.0007 0.0090 0.0021 450. (0.31730) BD*( 2) C 14 - C 15 ( 36.14%) 0.6012* C 14 s( 0.05%)p99.99( 99.92%)d 0.65( 0.03%) 0.0002 0.0205 -0.0048 -0.0060 -0.0002 -0.2496 -0.0077 0.0009 0.0010 -0.3915 -0.0230 -0.0081 0.0014 -0.8835 -0.0483 -0.0111 -0.0014 -0.0069 -0.0003 -0.0142 -0.0035 -0.0010 0.0040 -0.0021 -0.0026 0.0048 0.0014 ( 63.86%) -0.7991* C 15 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0010 -0.0031 -0.0043 -0.0019 -0.2616 -0.0044 0.0016 -0.0002 -0.3715 -0.0135 -0.0095 -0.0036 -0.8897 -0.0203 -0.0176 -0.0070 0.0076 0.0013 0.0225 0.0065 -0.0090 -0.0075 0.0078 0.0015 -0.0068 -0.0001 451. (0.01290) BD*( 1) C 14 - H 21 ( 41.01%) 0.6404* C 14 s( 30.56%)p 2.27( 69.38%)d 0.00( 0.05%) 0.0005 -0.5528 0.0099 -0.0009 0.0015 0.3921 -0.0117 -0.0031 -0.0014 -0.7093 0.0219 0.0034 0.0010 0.1905 -0.0065 -0.0011 -0.0002 0.0110 0.0095 0.0004 -0.0054 0.0082 0.0028 0.0077 0.0070 0.0097 0.0031 ( 58.99%) -0.7680* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0006 -0.0078 0.0174 -0.0054 452. (0.02021) BD*( 1) C 15 - O 16 ( 64.64%) 0.8040* C 15 s( 28.84%)p 2.46( 71.05%)d 0.00( 0.10%) -0.0000 0.5363 -0.0286 -0.0004 -0.0017 0.4337 -0.0392 -0.0039 -0.0006 -0.7010 0.0430 0.0060 0.0018 0.1656 -0.0087 -0.0007 -0.0011 -0.0209 0.0066 0.0035 -0.0046 -0.0104 -0.0037 -0.0112 0.0017 -0.0154 -0.0040 ( 35.36%) -0.5946* O 16 s( 37.62%)p 1.65( 62.01%)d 0.01( 0.37%) -0.0000 0.6133 0.0051 -0.0083 -0.0001 -0.4113 0.0065 -0.0008 0.0006 0.6551 -0.0246 -0.0012 -0.0008 -0.1452 0.0061 0.0006 0.0002 -0.0456 -0.0033 0.0103 0.0008 -0.0160 -0.0011 -0.0187 -0.0018 -0.0291 -0.0016 453. (0.05154) BD*( 1) C 15 - C 17 ( 52.30%) 0.7232* C 15 s( 30.80%)p 2.25( 69.15%)d 0.00( 0.05%) -0.0001 0.5547 0.0174 0.0006 0.0010 0.4308 -0.0066 -0.0023 -0.0022 0.6023 0.0173 -0.0124 -0.0027 -0.3777 -0.0030 0.0060 0.0020 0.0128 -0.0038 -0.0074 -0.0026 -0.0116 -0.0026 -0.0057 0.0027 -0.0033 -0.0050 ( 47.70%) -0.6906* C 17 s( 30.25%)p 2.30( 69.65%)d 0.00( 0.10%) 0.0003 0.5498 -0.0130 -0.0058 0.0009 -0.4385 -0.0053 0.0074 -0.0007 -0.6034 0.0064 0.0072 -0.0003 0.3741 -0.0022 -0.0050 0.0002 0.0216 -0.0021 -0.0116 0.0001 -0.0177 0.0008 -0.0094 0.0017 -0.0045 -0.0008 454. (0.01226) BD*( 1) C 17 - H 18 ( 40.47%) 0.6362* C 17 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.09%) 0.0001 -0.4794 -0.0059 -0.0022 0.0003 -0.3214 0.0024 -0.0013 0.0007 0.2738 0.0073 -0.0026 0.0009 0.7687 -0.0013 0.0043 0.0009 0.0064 0.0011 0.0169 0.0009 -0.0124 -0.0046 -0.0005 -0.0001 -0.0186 -0.0026 ( 59.53%) -0.7715* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0025 0.0002 0.0067 -0.0061 -0.0129 455. (0.00763) BD*( 1) C 17 - H 19 ( 41.04%) 0.6406* C 17 s( 23.86%)p 3.19( 76.05%)d 0.00( 0.08%) 0.0001 -0.4885 -0.0039 0.0010 0.0001 0.4890 0.0050 -0.0032 0.0011 -0.7060 0.0043 -0.0033 0.0015 0.1514 -0.0039 0.0023 -0.0010 0.0235 0.0039 -0.0052 -0.0005 0.0053 0.0012 0.0069 0.0006 0.0128 0.0024 ( 58.96%) -0.7678* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0001 -0.0092 0.0124 -0.0025 456. (0.01210) BD*( 1) C 17 - H 20 ( 40.55%) 0.6368* C 17 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0001 -0.4785 -0.0057 -0.0022 0.0003 -0.6813 0.0020 -0.0029 0.0006 -0.2471 0.0054 -0.0045 0.0001 -0.4948 -0.0053 -0.0000 -0.0016 -0.0106 -0.0004 -0.0224 -0.0037 -0.0076 -0.0015 -0.0126 -0.0025 0.0018 -0.0020 ( 59.45%) -0.7710* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0024 0.0002 0.0128 0.0029 0.0088 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 - O 2 118.3 314.8 115.4 318.2 4.1 60.7 133.5 1.6 3. BD ( 1) C 1 - H 26 14.1 248.9 15.5 257.9 2.7 -- -- -- 4. BD ( 1) C 1 - H 27 94.6 72.5 96.0 70.2 2.7 -- -- -- 5. BD ( 1) O 2 - C 3 72.2 358.3 70.9 359.5 1.8 104.5 175.1 4.5 6. BD ( 1) C 3 - C 4 41.1 55.8 40.6 63.4 5.0 139.0 233.4 1.6 7. BD ( 2) C 3 - C 4 41.1 55.8 49.8 252.6 89.7 50.5 252.6 89.7 10. BD ( 1) C 4 - H 24 58.8 132.6 59.7 133.7 1.4 -- -- -- 12. BD ( 2) C 5 - C 6 119.6 314.9 50.7 252.4 90.1 50.3 252.8 89.9 15. BD ( 1) C 6 - C 11 76.5 356.6 -- -- -- 103.9 177.8 1.2 16. BD ( 1) C 7 - C 8 104.6 175.4 103.5 174.9 1.2 -- -- -- 17. BD ( 2) C 7 - C 8 104.6 175.4 130.2 72.5 90.2 130.3 72.4 89.8 18. BD ( 1) C 7 - H 10 119.2 314.0 120.8 312.5 2.1 -- -- -- 20. BD ( 1) C 11 - O 12 102.7 290.6 103.3 292.4 1.8 75.7 112.4 2.4 21. BD ( 1) C 11 - C 14 117.6 53.6 117.5 51.7 1.6 61.1 233.1 1.4 22. BD ( 1) C 11 - H 22 7.3 64.9 7.1 55.6 1.2 -- -- -- 23. BD ( 1) O 12 - H 13 99.3 9.3 99.5 3.4 5.9 -- -- -- 24. BD ( 1) C 14 - C 15 102.4 352.4 101.2 352.0 1.3 75.6 175.0 3.2 25. BD ( 2) C 14 - C 15 102.4 352.4 152.5 238.8 89.4 27.1 56.4 90.2 27. BD ( 1) C 15 - O 16 79.1 302.3 78.4 301.0 1.5 -- -- -- 28. BD ( 1) C 15 - C 17 116.7 55.8 -- -- -- 63.5 233.5 2.1 46. LP ( 1) O 2 -- -- 138.7 238.2 -- -- -- -- 47. LP ( 2) O 2 -- -- 49.5 252.2 -- -- -- -- 48. LP ( 1) O 12 -- -- 84.1 241.5 -- -- -- -- 49. LP ( 2) O 12 -- -- 166.2 153.7 -- -- -- -- 50. LP ( 1) O 16 -- -- 88.8 324.5 -- -- -- -- 51. LP ( 2) O 16 -- -- 61.6 216.2 -- -- -- -- 52. LP ( 3) O 16 -- -- 151.4 233.7 -- -- -- -- 432. BD*( 2) C 3 - C 4 41.1 55.8 49.8 252.6 89.7 50.5 252.6 89.7 437. BD*( 2) C 5 - C 6 119.6 314.9 50.7 252.4 90.1 50.3 252.8 89.9 442. BD*( 2) C 7 - C 8 104.6 175.4 130.2 72.5 90.2 130.3 72.4 89.8 450. BD*( 2) C 14 - C 15 102.4 352.4 152.5 238.8 89.4 27.1 56.4 90.2 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 - O 2 / 97. RY*( 1) C 3 0.79 2.17 0.037 1. BD ( 1) C 1 - O 2 / 98. RY*( 2) C 3 1.73 2.32 0.057 1. BD ( 1) C 1 - O 2 /433. BD*( 1) C 3 - C 8 2.36 1.42 0.052 2. BD ( 1) C 1 - H 25 / 75. RY*( 1) O 2 0.56 1.24 0.023 2. BD ( 1) C 1 - H 25 / 77. RY*( 3) O 2 0.81 1.91 0.035 2. BD ( 1) C 1 - H 25 /430. BD*( 1) O 2 - C 3 3.41 0.89 0.049 3. BD ( 1) C 1 - H 26 / 76. RY*( 2) O 2 0.86 1.37 0.031 4. BD ( 1) C 1 - H 27 / 76. RY*( 2) O 2 0.87 1.37 0.031 5. BD ( 1) O 2 - C 3 / 55. RY*( 3) C 1 1.89 1.73 0.051 5. BD ( 1) O 2 - C 3 /207. RY*( 1) C 8 0.79 2.23 0.038 5. BD ( 1) O 2 - C 3 /427. BD*( 1) C 1 - H 25 0.53 1.24 0.023 5. BD ( 1) O 2 - C 3 /431. BD*( 1) C 3 - C 4 0.62 1.45 0.027 5. BD ( 1) O 2 - C 3 /434. BD*( 1) C 4 - C 5 1.07 1.46 0.035 5. BD ( 1) O 2 - C 3 /441. BD*( 1) C 7 - C 8 1.34 1.48 0.040 6. BD ( 1) C 3 - C 4 / 75. RY*( 1) O 2 0.54 1.39 0.025 6. BD ( 1) C 3 - C 4 /141. RY*( 1) C 5 1.07 2.11 0.043 6. BD ( 1) C 3 - C 4 /142. RY*( 2) C 5 1.57 1.74 0.047 6. BD ( 1) C 3 - C 4 /207. RY*( 1) C 8 1.60 2.06 0.051 6. BD ( 1) C 3 - C 4 /433. BD*( 1) C 3 - C 8 4.45 1.28 0.067 6. BD ( 1) C 3 - C 4 /434. BD*( 1) C 4 - C 5 3.20 1.28 0.057 6. BD ( 1) C 3 - C 4 /435. BD*( 1) C 4 - H 24 1.16 1.14 0.032 6. BD ( 1) C 3 - C 4 /438. BD*( 1) C 5 - H 23 2.29 1.15 0.046 6. BD ( 1) C 3 - C 4 /444. BD*( 1) C 8 - H 9 2.14 1.14 0.044 7. BD ( 2) C 3 - C 4 / 76. RY*( 2) O 2 0.67 1.07 0.026 7. BD ( 2) C 3 - C 4 /143. RY*( 3) C 5 1.19 0.80 0.030 7. BD ( 2) C 3 - C 4 /209. RY*( 3) C 8 1.85 0.81 0.037 7. BD ( 2) C 3 - C 4 /437. BD*( 2) C 5 - C 6 17.70 0.32 0.068 7. BD ( 2) C 3 - C 4 /442. BD*( 2) C 7 - C 8 15.50 0.31 0.062 8. BD ( 1) C 3 - C 8 / 75. RY*( 1) O 2 1.12 1.38 0.035 8. BD ( 1) C 3 - C 8 /119. RY*( 1) C 4 0.77 2.05 0.036 8. BD ( 1) C 3 - C 8 /185. RY*( 1) C 7 1.12 2.09 0.043 8. BD ( 1) C 3 - C 8 /186. RY*( 2) C 7 1.75 1.71 0.049 8. BD ( 1) C 3 - C 8 /426. BD*( 1) C 1 - O 2 3.05 0.97 0.049 8. BD ( 1) C 3 - C 8 /431. BD*( 1) C 3 - C 4 4.39 1.26 0.067 8. BD ( 1) C 3 - C 8 /435. BD*( 1) C 4 - H 24 2.72 1.12 0.049 8. BD ( 1) C 3 - C 8 /441. BD*( 1) C 7 - C 8 2.91 1.29 0.055 8. BD ( 1) C 3 - C 8 /443. BD*( 1) C 7 - H 10 2.26 1.17 0.046 8. BD ( 1) C 3 - C 8 /444. BD*( 1) C 8 - H 9 0.97 1.12 0.030 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) C 3 2.03 2.16 0.059 9. BD ( 1) C 4 - C 5 /163. RY*( 1) C 6 1.29 1.87 0.044 9. BD ( 1) C 4 - C 5 /165. RY*( 3) C 6 0.72 1.54 0.030 9. BD ( 1) C 4 - C 5 /166. RY*( 4) C 6 0.61 1.70 0.029 9. BD ( 1) C 4 - C 5 /430. BD*( 1) O 2 - C 3 5.15 1.02 0.065 9. BD ( 1) C 4 - C 5 /431. BD*( 1) C 3 - C 4 3.34 1.25 0.058 9. BD ( 1) C 4 - C 5 /435. BD*( 1) C 4 - H 24 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /436. BD*( 1) C 5 - C 6 3.54 1.29 0.060 9. BD ( 1) C 4 - C 5 /438. BD*( 1) C 5 - H 23 0.86 1.13 0.028 9. BD ( 1) C 4 - C 5 /440. BD*( 1) C 6 - C 11 3.19 1.14 0.054 10. BD ( 1) C 4 - H 24 / 97. RY*( 1) C 3 2.00 1.85 0.055 10. BD ( 1) C 4 - H 24 /103. RY*( 7) C 3 0.69 3.79 0.046 10. BD ( 1) C 4 - H 24 /141. RY*( 1) C 5 1.67 1.93 0.051 10. BD ( 1) C 4 - H 24 /146. RY*( 6) C 5 0.66 2.50 0.037 10. BD ( 1) C 4 - H 24 /430. BD*( 1) O 2 - C 3 0.74 0.86 0.023 10. BD ( 1) C 4 - H 24 /431. BD*( 1) C 3 - C 4 0.61 1.09 0.023 10. BD ( 1) C 4 - H 24 /433. BD*( 1) C 3 - C 8 3.88 1.09 0.058 10. BD ( 1) C 4 - H 24 /434. BD*( 1) C 4 - C 5 0.80 1.10 0.027 10. BD ( 1) C 4 - H 24 /436. BD*( 1) C 5 - C 6 3.63 1.13 0.057 11. BD ( 1) C 5 - C 6 /119. RY*( 1) C 4 1.38 2.03 0.048 11. BD ( 1) C 5 - C 6 /120. RY*( 2) C 4 0.90 1.60 0.034 11. BD ( 1) C 5 - C 6 /121. RY*( 3) C 4 1.05 1.79 0.039 11. BD ( 1) C 5 - C 6 /185. RY*( 1) C 7 1.15 2.07 0.044 11. BD ( 1) C 5 - C 6 /239. RY*( 1) C 11 0.89 1.74 0.035 11. BD ( 1) C 5 - C 6 /434. BD*( 1) C 4 - C 5 3.24 1.25 0.057 11. BD ( 1) C 5 - C 6 /435. BD*( 1) C 4 - H 24 2.37 1.10 0.046 11. BD ( 1) C 5 - C 6 /438. BD*( 1) C 5 - H 23 1.24 1.12 0.033 11. BD ( 1) C 5 - C 6 /439. BD*( 1) C 6 - C 7 3.12 1.27 0.056 11. BD ( 1) C 5 - C 6 /440. BD*( 1) C 6 - C 11 1.75 1.13 0.040 11. BD ( 1) C 5 - C 6 /443. BD*( 1) C 7 - H 10 2.54 1.15 0.048 11. BD ( 1) C 5 - C 6 /445. BD*( 1) C 11 - O 12 0.89 1.03 0.027 12. BD ( 2) C 5 - C 6 /120. RY*( 2) C 4 0.52 1.15 0.024 12. BD ( 2) C 5 - C 6 /187. RY*( 3) C 7 1.07 0.85 0.030 12. BD ( 2) C 5 - C 6 /432. BD*( 2) C 3 - C 4 20.87 0.26 0.066 12. BD ( 2) C 5 - C 6 /442. BD*( 2) C 7 - C 8 20.86 0.28 0.068 12. BD ( 2) C 5 - C 6 /445. BD*( 1) C 11 - O 12 1.18 0.58 0.025 12. BD ( 2) C 5 - C 6 /446. BD*( 1) C 11 - C 14 1.97 0.71 0.036 12. BD ( 2) C 5 - C 6 /447. BD*( 1) C 11 - H 22 0.61 0.63 0.019 13. BD ( 1) C 5 - H 23 /119. RY*( 1) C 4 1.05 1.85 0.040 13. BD ( 1) C 5 - H 23 /163. RY*( 1) C 6 1.88 1.69 0.050 13. BD ( 1) C 5 - H 23 /431. BD*( 1) C 3 - C 4 3.83 1.07 0.057 13. BD ( 1) C 5 - H 23 /436. BD*( 1) C 5 - C 6 0.97 1.10 0.029 13. BD ( 1) C 5 - H 23 /439. BD*( 1) C 6 - C 7 4.54 1.10 0.063 14. BD ( 1) C 6 - C 7 /141. RY*( 1) C 5 0.86 2.07 0.038 14. BD ( 1) C 6 - C 7 /142. RY*( 2) C 5 0.50 1.69 0.026 14. BD ( 1) C 6 - C 7 /166. RY*( 4) C 6 0.53 1.68 0.027 14. BD ( 1) C 6 - C 7 /207. RY*( 1) C 8 0.72 2.01 0.034 14. BD ( 1) C 6 - C 7 /208. RY*( 2) C 8 2.25 1.84 0.058 14. BD ( 1) C 6 - C 7 /239. RY*( 1) C 11 1.25 1.73 0.042 14. BD ( 1) C 6 - C 7 /436. BD*( 1) C 5 - C 6 3.14 1.27 0.056 14. BD ( 1) C 6 - C 7 /438. BD*( 1) C 5 - H 23 3.03 1.11 0.052 14. BD ( 1) C 6 - C 7 /440. BD*( 1) C 6 - C 11 1.81 1.12 0.040 14. BD ( 1) C 6 - C 7 /441. BD*( 1) C 7 - C 8 3.00 1.26 0.055 14. BD ( 1) C 6 - C 7 /443. BD*( 1) C 7 - H 10 1.17 1.14 0.033 14. BD ( 1) C 6 - C 7 /444. BD*( 1) C 8 - H 9 2.61 1.10 0.048 14. BD ( 1) C 6 - C 7 /447. BD*( 1) C 11 - H 22 0.53 1.07 0.021 15. BD ( 1) C 6 - C 11 /141. RY*( 1) C 5 1.80 1.98 0.054 15. BD ( 1) C 6 - C 11 /185. RY*( 1) C 7 1.65 1.97 0.051 15. BD ( 1) C 6 - C 11 /289. RY*( 2) C 14 0.67 1.94 0.032 15. BD ( 1) C 6 - C 11 /434. BD*( 1) C 4 - C 5 2.88 1.15 0.052 15. BD ( 1) C 6 - C 11 /436. BD*( 1) C 5 - C 6 2.08 1.18 0.044 15. BD ( 1) C 6 - C 11 /439. BD*( 1) C 6 - C 7 2.11 1.17 0.044 15. BD ( 1) C 6 - C 11 /441. BD*( 1) C 7 - C 8 2.61 1.17 0.050 15. BD ( 1) C 6 - C 11 /446. BD*( 1) C 11 - C 14 1.23 1.05 0.032 15. BD ( 1) C 6 - C 11 /448. BD*( 1) O 12 - H 13 1.06 1.06 0.030 15. BD ( 1) C 6 - C 11 /449. BD*( 1) C 14 - C 15 1.58 1.26 0.040 16. BD ( 1) C 7 - C 8 / 97. RY*( 1) C 3 1.66 2.01 0.052 16. BD ( 1) C 7 - C 8 / 98. RY*( 2) C 3 0.63 2.16 0.033 16. BD ( 1) C 7 - C 8 /163. RY*( 1) C 6 1.47 1.88 0.047 16. BD ( 1) C 7 - C 8 /164. RY*( 2) C 6 1.45 1.59 0.043 16. BD ( 1) C 7 - C 8 /430. BD*( 1) O 2 - C 3 3.82 1.02 0.056 16. BD ( 1) C 7 - C 8 /433. BD*( 1) C 3 - C 8 2.94 1.26 0.054 16. BD ( 1) C 7 - C 8 /439. BD*( 1) C 6 - C 7 3.31 1.28 0.058 16. BD ( 1) C 7 - C 8 /440. BD*( 1) C 6 - C 11 3.11 1.14 0.053 16. BD ( 1) C 7 - C 8 /443. BD*( 1) C 7 - H 10 0.98 1.16 0.030 16. BD ( 1) C 7 - C 8 /444. BD*( 1) C 8 - H 9 1.36 1.12 0.035 17. BD ( 2) C 7 - C 8 /104. RY*( 8) C 3 0.56 2.67 0.037 17. BD ( 2) C 7 - C 8 /432. BD*( 2) C 3 - C 4 23.28 0.27 0.072 17. BD ( 2) C 7 - C 8 /437. BD*( 2) C 5 - C 6 18.17 0.30 0.066 18. BD ( 1) C 7 - H 10 /163. RY*( 1) C 6 2.31 1.68 0.056 18. BD ( 1) C 7 - H 10 /166. RY*( 4) C 6 0.52 1.50 0.025 18. BD ( 1) C 7 - H 10 /207. RY*( 1) C 8 1.40 1.83 0.045 18. BD ( 1) C 7 - H 10 /212. RY*( 6) C 8 0.61 3.26 0.040 18. BD ( 1) C 7 - H 10 /433. BD*( 1) C 3 - C 8 3.90 1.06 0.057 18. BD ( 1) C 7 - H 10 /436. BD*( 1) C 5 - C 6 4.70 1.09 0.064 18. BD ( 1) C 7 - H 10 /439. BD*( 1) C 6 - C 7 1.04 1.08 0.030 18. BD ( 1) C 7 - H 10 /441. BD*( 1) C 7 - C 8 0.62 1.08 0.023 18. BD ( 1) C 7 - H 10 /444. BD*( 1) C 8 - H 9 0.53 0.92 0.020 19. BD ( 1) C 8 - H 9 / 97. RY*( 1) C 3 0.54 1.83 0.028 19. BD ( 1) C 8 - H 9 / 98. RY*( 2) C 3 1.00 1.99 0.040 19. BD ( 1) C 8 - H 9 /185. RY*( 1) C 7 1.50 1.90 0.048 19. BD ( 1) C 8 - H 9 /430. BD*( 1) O 2 - C 3 1.30 0.84 0.030 19. BD ( 1) C 8 - H 9 /431. BD*( 1) C 3 - C 4 4.46 1.08 0.062 19. BD ( 1) C 8 - H 9 /439. BD*( 1) C 6 - C 7 3.62 1.11 0.057 19. BD ( 1) C 8 - H 9 /441. BD*( 1) C 7 - C 8 0.86 1.11 0.028 20. BD ( 1) C 11 - O 12 /436. BD*( 1) C 5 - C 6 2.10 1.34 0.048 20. BD ( 1) C 11 - O 12 /451. BD*( 1) C 14 - H 21 1.39 1.25 0.037 21. BD ( 1) C 11 - C 14 /165. RY*( 3) C 6 1.05 1.41 0.035 21. BD ( 1) C 11 - C 14 /166. RY*( 4) C 6 0.55 1.57 0.026 21. BD ( 1) C 11 - C 14 /310. RY*( 1) C 15 1.86 1.61 0.049 21. BD ( 1) C 11 - C 14 /315. RY*( 6) C 15 0.58 2.27 0.033 21. BD ( 1) C 11 - C 14 /396. RY*( 1) H 22 0.52 1.04 0.021 21. BD ( 1) C 11 - C 14 /436. BD*( 1) C 5 - C 6 0.63 1.15 0.024 21. BD ( 1) C 11 - C 14 /437. BD*( 2) C 5 - C 6 2.95 0.61 0.041 21. BD ( 1) C 11 - C 14 /439. BD*( 1) C 6 - C 7 0.85 1.15 0.028 21. BD ( 1) C 11 - C 14 /440. BD*( 1) C 6 - C 11 1.54 1.00 0.035 21. BD ( 1) C 11 - C 14 /447. BD*( 1) C 11 - H 22 0.64 0.95 0.022 21. BD ( 1) C 11 - C 14 /449. BD*( 1) C 14 - C 15 2.04 1.23 0.045 21. BD ( 1) C 11 - C 14 /453. BD*( 1) C 15 - C 17 3.99 1.00 0.057 22. BD ( 1) C 11 - H 22 /288. RY*( 1) C 14 0.75 0.94 0.024 22. BD ( 1) C 11 - H 22 /437. BD*( 2) C 5 - C 6 1.28 0.49 0.024 22. BD ( 1) C 11 - H 22 /439. BD*( 1) C 6 - C 7 3.85 1.03 0.056 22. BD ( 1) C 11 - H 22 /450. BD*( 2) C 14 - C 15 2.58 0.54 0.036 23. BD ( 1) O 12 - H 13 /239. RY*( 1) C 11 0.98 1.70 0.036 23. BD ( 1) O 12 - H 13 /241. RY*( 3) C 11 0.77 1.80 0.033 23. BD ( 1) O 12 - H 13 /440. BD*( 1) C 6 - C 11 2.54 1.09 0.047 24. BD ( 1) C 14 - C 15 /239. RY*( 1) C 11 1.18 1.70 0.040 24. BD ( 1) C 14 - C 15 /311. RY*( 2) C 15 0.51 2.21 0.030 24. BD ( 1) C 14 - C 15 /333. RY*( 2) O 16 0.51 1.44 0.024 24. BD ( 1) C 14 - C 15 /354. RY*( 1) C 17 1.20 1.28 0.035 24. BD ( 1) C 14 - C 15 /440. BD*( 1) C 6 - C 11 1.01 1.09 0.030 24. BD ( 1) C 14 - C 15 /446. BD*( 1) C 11 - C 14 1.69 1.12 0.039 24. BD ( 1) C 14 - C 15 /451. BD*( 1) C 14 - H 21 1.49 1.15 0.037 24. BD ( 1) C 14 - C 15 /452. BD*( 1) C 15 - O 16 1.71 1.22 0.041 24. BD ( 1) C 14 - C 15 /453. BD*( 1) C 15 - C 17 1.47 1.09 0.036 25. BD ( 2) C 14 - C 15 /240. RY*( 2) C 11 0.92 1.20 0.030 25. BD ( 2) C 14 - C 15 /332. RY*( 1) O 16 0.89 0.85 0.025 25. BD ( 2) C 14 - C 15 /440. BD*( 1) C 6 - C 11 0.98 0.64 0.023 25. BD ( 2) C 14 - C 15 /445. BD*( 1) C 11 - O 12 2.25 0.53 0.031 25. BD ( 2) C 14 - C 15 /447. BD*( 1) C 11 - H 22 5.38 0.59 0.050 25. BD ( 2) C 14 - C 15 /450. BD*( 2) C 14 - C 15 3.04 0.29 0.028 25. BD ( 2) C 14 - C 15 /454. BD*( 1) C 17 - H 18 2.76 0.61 0.037 25. BD ( 2) C 14 - C 15 /456. BD*( 1) C 17 - H 20 2.70 0.61 0.037 26. BD ( 1) C 14 - H 21 /241. RY*( 3) C 11 0.75 1.61 0.031 26. BD ( 1) C 14 - H 21 /311. RY*( 2) C 15 1.69 2.01 0.052 26. BD ( 1) C 14 - H 21 /316. RY*( 7) C 15 0.52 3.18 0.036 26. BD ( 1) C 14 - H 21 /445. BD*( 1) C 11 - O 12 2.37 0.79 0.039 26. BD ( 1) C 14 - H 21 /449. BD*( 1) C 14 - C 15 1.36 1.12 0.035 26. BD ( 1) C 14 - H 21 /452. BD*( 1) C 15 - O 16 6.67 1.02 0.074 27. BD ( 1) C 15 - O 16 /310. RY*( 1) C 15 1.20 1.93 0.043 27. BD ( 1) C 15 - O 16 /449. BD*( 1) C 14 - C 15 2.32 1.55 0.054 27. BD ( 1) C 15 - O 16 /451. BD*( 1) C 14 - H 21 1.73 1.38 0.044 27. BD ( 1) C 15 - O 16 /453. BD*( 1) C 15 - C 17 0.52 1.32 0.024 27. BD ( 1) C 15 - O 16 /455. BD*( 1) C 17 - H 19 0.74 1.31 0.028 28. BD ( 1) C 15 - C 17 /289. RY*( 2) C 14 1.25 1.91 0.044 28. BD ( 1) C 15 - C 17 /333. RY*( 2) O 16 0.61 1.35 0.026 28. BD ( 1) C 15 - C 17 /446. BD*( 1) C 11 - C 14 3.43 1.03 0.053 28. BD ( 1) C 15 - C 17 /449. BD*( 1) C 14 - C 15 1.70 1.23 0.041 28. BD ( 1) C 15 - C 17 /454. BD*( 1) C 17 - H 18 0.50 0.98 0.020 28. BD ( 1) C 15 - C 17 /456. BD*( 1) C 17 - H 20 0.52 0.98 0.020 29. BD ( 1) C 17 - H 18 /449. BD*( 1) C 14 - C 15 1.65 1.13 0.039 29. BD ( 1) C 17 - H 18 /450. BD*( 2) C 14 - C 15 3.22 0.56 0.041 30. BD ( 1) C 17 - H 19 /311. RY*( 2) C 15 0.65 2.03 0.033 30. BD ( 1) C 17 - H 19 /452. BD*( 1) C 15 - O 16 4.41 1.04 0.061 31. BD ( 1) C 17 - H 20 /449. BD*( 1) C 14 - C 15 1.63 1.14 0.039 31. BD ( 1) C 17 - H 20 /450. BD*( 2) C 14 - C 15 3.50 0.56 0.043 32. CR ( 1) C 1 /412. RY*( 2) H 25 0.58 12.19 0.075 32. CR ( 1) C 1 /426. BD*( 1) C 1 - O 2 1.31 10.40 0.105 32. CR ( 1) C 1 /430. BD*( 1) O 2 - C 3 1.13 10.46 0.098 33. CR ( 1) O 2 / 53. RY*( 1) C 1 0.76 20.11 0.111 33. CR ( 1) O 2 / 55. RY*( 3) C 1 0.62 19.81 0.099 33. CR ( 1) O 2 / 97. RY*( 1) C 3 1.91 20.29 0.176 34. CR ( 1) C 3 /122. RY*( 4) C 4 0.59 11.99 0.075 34. CR ( 1) C 3 /208. RY*( 2) C 8 1.34 11.27 0.110 34. CR ( 1) C 3 /426. BD*( 1) C 1 - O 2 1.08 10.37 0.095 34. CR ( 1) C 3 /430. BD*( 1) O 2 - C 3 1.25 10.43 0.103 34. CR ( 1) C 3 /431. BD*( 1) C 3 - C 4 0.79 10.66 0.082 34. CR ( 1) C 3 /433. BD*( 1) C 3 - C 8 0.90 10.66 0.088 34. CR ( 1) C 3 /434. BD*( 1) C 4 - C 5 0.61 10.67 0.073 34. CR ( 1) C 3 /441. BD*( 1) C 7 - C 8 0.64 10.69 0.074 35. CR ( 1) C 4 / 97. RY*( 1) C 3 2.12 11.35 0.139 35. CR ( 1) C 4 / 98. RY*( 2) C 3 0.64 11.50 0.077 35. CR ( 1) C 4 /142. RY*( 2) C 5 1.48 11.05 0.114 35. CR ( 1) C 4 /430. BD*( 1) O 2 - C 3 0.81 10.36 0.082 35. CR ( 1) C 4 /433. BD*( 1) C 3 - C 8 0.84 10.59 0.085 35. CR ( 1) C 4 /436. BD*( 1) C 5 - C 6 0.78 10.63 0.082 36. CR ( 1) C 5 /120. RY*( 2) C 4 0.74 10.93 0.080 36. CR ( 1) C 5 /121. RY*( 3) C 4 0.94 11.13 0.091 36. CR ( 1) C 5 /163. RY*( 1) C 6 0.56 11.20 0.071 36. CR ( 1) C 5 /164. RY*( 2) C 6 1.81 10.92 0.126 36. CR ( 1) C 5 /431. BD*( 1) C 3 - C 4 0.73 10.58 0.079 36. CR ( 1) C 5 /439. BD*( 1) C 6 - C 7 0.79 10.61 0.082 36. CR ( 1) C 5 /440. BD*( 1) C 6 - C 11 0.74 10.47 0.079 37. CR ( 1) C 6 /142. RY*( 2) C 5 1.33 11.03 0.108 37. CR ( 1) C 6 /186. RY*( 2) C 7 1.30 11.02 0.107 37. CR ( 1) C 6 /241. RY*( 3) C 11 1.07 11.17 0.098 37. CR ( 1) C 6 /434. BD*( 1) C 4 - C 5 0.83 10.58 0.084 37. CR ( 1) C 6 /441. BD*( 1) C 7 - C 8 0.74 10.60 0.079 38. CR ( 1) C 7 /164. RY*( 2) C 6 0.57 10.91 0.071 38. CR ( 1) C 7 /166. RY*( 4) C 6 1.47 11.02 0.114 38. CR ( 1) C 7 /207. RY*( 1) C 8 0.52 11.35 0.069 38. CR ( 1) C 7 /208. RY*( 2) C 8 1.28 11.18 0.107 38. CR ( 1) C 7 /234. RY*( 1) H 10 0.53 11.58 0.070 38. CR ( 1) C 7 /433. BD*( 1) C 3 - C 8 0.73 10.58 0.079 38. CR ( 1) C 7 /436. BD*( 1) C 5 - C 6 0.80 10.61 0.083 38. CR ( 1) C 7 /440. BD*( 1) C 6 - C 11 0.71 10.46 0.078 39. CR ( 1) C 8 / 98. RY*( 2) C 3 2.13 11.50 0.140 39. CR ( 1) C 8 /186. RY*( 2) C 7 1.26 11.03 0.105 39. CR ( 1) C 8 /430. BD*( 1) O 2 - C 3 0.54 10.35 0.067 39. CR ( 1) C 8 /431. BD*( 1) C 3 - C 4 1.04 10.59 0.094 39. CR ( 1) C 8 /439. BD*( 1) C 6 - C 7 0.77 10.61 0.081 40. CR ( 1) C 11 /163. RY*( 1) C 6 0.88 11.23 0.089 40. CR ( 1) C 11 /436. BD*( 1) C 5 - C 6 0.64 10.65 0.074 40. CR ( 1) C 11 /439. BD*( 1) C 6 - C 7 0.66 10.64 0.075 40. CR ( 1) C 11 /445. BD*( 1) C 11 - O 12 1.06 10.40 0.094 41. CR ( 1) O 12 /239. RY*( 1) C 11 1.97 19.89 0.177 41. CR ( 1) O 12 /283. RY*( 1) H 13 1.36 20.98 0.151 42. CR ( 1) C 14 /242. RY*( 4) C 11 0.56 11.31 0.071 42. CR ( 1) C 14 /310. RY*( 1) C 15 0.85 11.00 0.087 42. CR ( 1) C 14 /311. RY*( 2) C 15 2.06 11.51 0.138 42. CR ( 1) C 14 /449. BD*( 1) C 14 - C 15 0.59 10.62 0.071 42. CR ( 1) C 14 /452. BD*( 1) C 15 - O 16 1.10 10.52 0.097 42. CR ( 1) C 14 /453. BD*( 1) C 15 - C 17 0.87 10.38 0.086 43. CR ( 1) C 15 /290. RY*( 3) C 14 1.64 10.98 0.120 43. CR ( 1) C 15 /446. BD*( 1) C 11 - C 14 0.75 10.50 0.080 43. CR ( 1) C 15 /449. BD*( 1) C 14 - C 15 1.23 10.70 0.103 43. CR ( 1) C 15 /451. BD*( 1) C 14 - H 21 0.54 10.53 0.068 44. CR ( 1) O 16 /310. RY*( 1) C 15 4.94 19.82 0.280 44. CR ( 1) O 16 /449. BD*( 1) C 14 - C 15 0.80 19.44 0.112 45. CR ( 1) C 17 /311. RY*( 2) C 15 0.86 11.55 0.089 45. CR ( 1) C 17 /449. BD*( 1) C 14 - C 15 0.57 10.66 0.070 46. LP ( 1) O 2 / 53. RY*( 1) C 1 2.17 1.70 0.055 46. LP ( 1) O 2 / 97. RY*( 1) C 3 2.47 1.88 0.061 46. LP ( 1) O 2 / 99. RY*( 3) C 3 0.65 2.29 0.035 46. LP ( 1) O 2 /427. BD*( 1) C 1 - H 25 3.13 0.92 0.048 46. LP ( 1) O 2 /428. BD*( 1) C 1 - H 26 0.84 0.90 0.025 46. LP ( 1) O 2 /429. BD*( 1) C 1 - H 27 0.86 0.91 0.025 46. LP ( 1) O 2 /431. BD*( 1) C 3 - C 4 6.45 1.13 0.076 46. LP ( 1) O 2 /433. BD*( 1) C 3 - C 8 0.66 1.13 0.024 47. LP ( 2) O 2 / 54. RY*( 2) C 1 1.88 1.83 0.054 47. LP ( 2) O 2 /100. RY*( 4) C 3 0.91 2.27 0.042 47. LP ( 2) O 2 /428. BD*( 1) C 1 - H 26 6.39 0.67 0.060 47. LP ( 2) O 2 /429. BD*( 1) C 1 - H 27 6.30 0.67 0.060 47. LP ( 2) O 2 /432. BD*( 2) C 3 - C 4 25.35 0.35 0.091 48. LP ( 1) O 12 /239. RY*( 1) C 11 2.71 1.59 0.059 48. LP ( 1) O 12 /283. RY*( 1) H 13 2.45 2.68 0.073 48. LP ( 1) O 12 /440. BD*( 1) C 6 - C 11 0.61 0.98 0.022 48. LP ( 1) O 12 /446. BD*( 1) C 11 - C 14 3.27 1.00 0.051 49. LP ( 2) O 12 /242. RY*( 4) C 11 0.56 1.60 0.027 49. LP ( 2) O 12 /284. RY*( 2) H 13 0.59 2.35 0.034 49. LP ( 2) O 12 /396. RY*( 1) H 22 0.55 0.72 0.018 49. LP ( 2) O 12 /440. BD*( 1) C 6 - C 11 1.85 0.69 0.032 49. LP ( 2) O 12 /446. BD*( 1) C 11 - C 14 1.25 0.71 0.027 49. LP ( 2) O 12 /447. BD*( 1) C 11 - H 22 9.49 0.64 0.069 50. LP ( 1) O 16 /310. RY*( 1) C 15 12.14 1.64 0.126 50. LP ( 1) O 16 /448. BD*( 1) O 12 - H 13 2.64 1.06 0.048 50. LP ( 1) O 16 /449. BD*( 1) C 14 - C 15 5.31 1.26 0.073 51. LP ( 2) O 16 /310. RY*( 1) C 15 0.61 1.26 0.025 51. LP ( 2) O 16 /312. RY*( 3) C 15 1.39 1.93 0.048 51. LP ( 2) O 16 /448. BD*( 1) O 12 - H 13 21.95 0.68 0.111 51. LP ( 2) O 16 /449. BD*( 1) C 14 - C 15 7.74 0.88 0.076 51. LP ( 2) O 16 /453. BD*( 1) C 15 - C 17 17.33 0.65 0.097 51. LP ( 2) O 16 /455. BD*( 1) C 17 - H 19 0.99 0.63 0.023 52. LP ( 3) O 16 /313. RY*( 4) C 15 0.98 2.41 0.047 52. LP ( 3) O 16 /314. RY*( 5) C 15 0.74 1.72 0.034 52. LP ( 3) O 16 /448. BD*( 1) O 12 - H 13 1.88 0.65 0.033 52. LP ( 3) O 16 /450. BD*( 2) C 14 - C 15 75.36 0.27 0.129 432. BD*( 2) C 3 - C 4 /100. RY*( 4) C 3 0.67 1.92 0.071 432. BD*( 2) C 3 - C 4 /120. RY*( 2) C 4 0.63 0.89 0.047 432. BD*( 2) C 3 - C 4 /209. RY*( 3) C 8 0.76 0.52 0.039 432. BD*( 2) C 3 - C 4 /437. BD*( 2) C 5 - C 6 78.05 0.04 0.078 432. BD*( 2) C 3 - C 4 /442. BD*( 2) C 7 - C 8 141.93 0.02 0.082 437. BD*( 2) C 5 - C 6 /143. RY*( 3) C 5 1.59 0.48 0.062 437. BD*( 2) C 5 - C 6 /445. BD*( 1) C 11 - O 12 0.52 0.29 0.027 437. BD*( 2) C 5 - C 6 /446. BD*( 1) C 11 - C 14 1.14 0.41 0.047 437. BD*( 2) C 5 - C 6 /447. BD*( 1) C 11 - H 22 0.81 0.34 0.034 437. BD*( 2) C 5 - C 6 /450. BD*( 2) C 14 - C 15 1.12 0.05 0.012 442. BD*( 2) C 7 - C 8 /187. RY*( 3) C 7 1.05 0.57 0.055 442. BD*( 2) C 7 - C 8 /209. RY*( 3) C 8 1.24 0.50 0.055 442. BD*( 2) C 7 - C 8 /437. BD*( 2) C 5 - C 6 211.88 0.01 0.086 450. BD*( 2) C 14 - C 15 /288. RY*( 1) C 14 1.45 0.40 0.054 450. BD*( 2) C 14 - C 15 /313. RY*( 4) C 15 0.66 2.13 0.084 450. BD*( 2) C 14 - C 15 /445. BD*( 1) C 11 - O 12 0.84 0.24 0.031 450. BD*( 2) C 14 - C 15 /447. BD*( 1) C 11 - H 22 1.52 0.29 0.044 450. BD*( 2) C 14 - C 15 /454. BD*( 1) C 17 - H 18 1.16 0.32 0.043 450. BD*( 2) C 14 - C 15 /456. BD*( 1) C 17 - H 20 1.17 0.32 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H13O3) 1. BD ( 1) C 1 - O 2 1.99364 -0.74052 433(v),98(v),97(v) 2. BD ( 1) C 1 - H 25 1.99145 -0.44857 430(v),77(v),75(v) 3. BD ( 1) C 1 - H 26 1.99486 -0.44885 76(v) 4. BD ( 1) C 1 - H 27 1.99486 -0.44868 76(v) 5. BD ( 1) O 2 - C 3 1.99066 -0.77987 55(v),441(v),434(v),207(v) 431(g),427(v) 6. BD ( 1) C 3 - C 4 1.97667 -0.60193 433(g),434(g),438(v),444(v) 207(v),142(v),435(g),141(v) 75(v) 7. BD ( 2) C 3 - C 4 1.70737 -0.15422 437(v),442(v),209(v),143(v) 76(v) 8. BD ( 1) C 3 - C 8 1.97164 -0.58879 431(g),426(v),441(g),435(v) 443(v),186(v),75(v),185(v) 444(g),119(v) 9. BD ( 1) C 4 - C 5 1.97242 -0.57882 430(v),436(g),431(g),440(v) 98(v),435(g),163(v),438(g) 165(v),166(v) 10. BD ( 1) C 4 - H 24 1.97649 -0.41830 433(v),436(v),97(v),141(v) 434(g),430(v),103(v),146(v) 431(g) 11. BD ( 1) C 5 - C 6 1.97353 -0.57167 434(g),439(g),443(v),435(v) 440(g),119(v),438(g),185(v) 121(v),120(v),239(v),445(v) 12. BD ( 2) C 5 - C 6 1.65488 -0.12352 432(v),442(v),446(v),445(v) 187(v),447(v),120(v) 13. BD ( 1) C 5 - H 23 1.97870 -0.39506 439(v),431(v),163(v),119(v) 436(g) 14. BD ( 1) C 6 - C 7 1.97102 -0.55956 436(g),438(v),441(g),444(v) 208(v),440(g),239(v),443(g) 141(v),207(v),447(v),166(g) 15. BD ( 1) C 6 - C 11 1.97234 -0.46894 434(v),441(v),439(g),436(g) 141(v),185(v),449(v),446(g) 448(v),289(v) 16. BD ( 1) C 7 - C 8 1.97474 -0.57987 430(v),439(g),440(v),433(g) 97(v),163(v),164(v),444(g) 443(g),98(v) 17. BD ( 2) C 7 - C 8 1.70049 -0.13335 432(v),437(v),104(v) 18. BD ( 1) C 7 - H 10 1.97614 -0.38009 436(v),433(v),163(v),207(v) 439(g),441(g),212(v),444(v) 166(v) 19. BD ( 1) C 8 - H 9 1.97701 -0.40381 431(v),439(v),185(v),430(v) 98(v),441(g),97(v) 20. BD ( 1) C 11 - O 12 1.99067 -0.63373 436(v),451(v) 21. BD ( 1) C 11 - C 14 1.96666 -0.44418 453(v),437(v),449(g),310(v) 440(g),165(v),439(v),447(g) 436(v),315(v),166(v),396(v) 22. BD ( 1) C 11 - H 22 1.96789 -0.32661 439(v),450(v),437(v),288(v) 23. BD ( 1) O 12 - H 13 1.98713 -0.52661 440(v),239(v),241(v) 24. BD ( 1) C 14 - C 15 1.98202 -0.53334 452(g),446(g),453(g),451(g) 354(v),239(v),440(v),311(g) 333(v) 25. BD ( 2) C 14 - C 15 1.92260 -0.07609 447(v),450(g),454(v),456(v) 445(v),440(v),240(v),332(v) 26. BD ( 1) C 14 - H 21 1.97660 -0.33681 452(v),445(v),311(v),449(g) 241(v),316(v) 27. BD ( 1) C 15 - O 16 1.99277 -0.76690 449(g),451(v),310(g),455(v) 453(g) 28. BD ( 1) C 15 - C 17 1.98525 -0.44576 446(v),449(g),289(v),333(v) 456(g) 29. BD ( 1) C 17 - H 18 1.98327 -0.34851 450(v),449(v) 30. BD ( 1) C 17 - H 19 1.98946 -0.35524 452(v),311(v) 31. BD ( 1) C 17 - H 20 1.98280 -0.34879 450(v),449(v) 32. CR ( 1) C 1 1.99926 -10.01861 426(g),430(v),412(v) 33. CR ( 1) O 2 1.99972 -18.86029 97(v),53(v),55(v) 34. CR ( 1) C 3 1.99873 -9.98979 208(v),430(g),426(v),433(g) 431(g),441(v),434(v),122(v) 35. CR ( 1) C 4 1.99904 -9.91897 97(v),142(v),433(v),430(v) 436(v),98(v) 36. CR ( 1) C 5 1.99904 -9.90851 164(v),121(v),439(v),440(v) 431(v),120(v),163(v) 37. CR ( 1) C 6 1.99897 -9.89914 142(v),186(v),241(v),434(v) 441(v) 38. CR ( 1) C 7 1.99904 -9.90084 166(v),208(v),436(v),433(v) 440(v),164(v),234(v),207(v) 39. CR ( 1) C 8 1.99905 -9.91137 98(v),186(v),431(v),439(v) 430(v) 40. CR ( 1) C 11 1.99904 -9.93849 445(g),163(v),439(v),436(v) 41. CR ( 1) O 12 1.99979 -18.72471 239(v),283(v) 42. CR ( 1) C 14 1.99895 -9.83130 311(v),452(v),453(v),310(v) 449(g),242(v) 43. CR ( 1) C 15 1.99902 -9.91362 290(v),449(g),446(v),451(v) 44. CR ( 1) O 16 1.99977 -18.65602 310(v),449(v),453(v) 45. CR ( 1) C 17 1.99930 -9.87210 311(v),449(v) 46. LP ( 1) O 2 1.96441 -0.45553 431(v),427(v),97(v),53(v) 429(v),428(v),99(v),433(v) 47. LP ( 2) O 2 1.86444 -0.22054 432(v),428(v),429(v),54(v) 100(v) 48. LP ( 1) O 12 1.97853 -0.42092 446(v),239(v),283(v),440(v) 49. LP ( 2) O 12 1.94978 -0.12615 447(v),440(v),446(v),284(v) 242(v),396(r) 50. LP ( 1) O 16 1.97275 -0.47499 310(v),449(v),448(r) 51. LP ( 2) O 16 1.86384 -0.09291 448(r),453(v),449(v),312(v) 455(r),310(v) 52. LP ( 3) O 16 1.69547 -0.05919 450(v),448(r),313(v),314(v) 53. RY*( 1) C 1 0.00271 1.24574 54. RY*( 2) C 1 0.00230 1.60464 55. RY*( 3) C 1 0.00165 0.94937 56. RY*( 4) C 1 0.00041 1.82136 57. RY*( 5) C 1 0.00038 0.72452 58. RY*( 6) C 1 0.00016 1.44641 59. RY*( 7) C 1 0.00005 2.92125 60. RY*( 8) C 1 0.00003 1.26052 61. RY*( 9) C 1 0.00002 1.30589 62. RY*( 10) C 1 0.00001 1.25156 63. RY*( 11) C 1 0.00000 2.06129 64. RY*( 12) C 1 0.00000 2.27810 65. RY*( 13) C 1 0.00000 22.27508 66. RY*( 14) C 1 0.00000 3.37215 67. RY*( 15) C 1 0.00000 2.03533 68. RY*( 16) C 1 0.00000 2.87248 69. RY*( 17) C 1 0.00000 2.70786 70. RY*( 18) C 1 0.00000 3.10720 71. RY*( 19) C 1 0.00000 1.31697 72. RY*( 20) C 1 0.00000 2.69597 73. RY*( 21) C 1 0.00000 2.56332 74. RY*( 22) C 1 0.00000 2.59212 75. RY*( 1) O 2 0.00467 0.78838 76. RY*( 2) O 2 0.00354 0.91872 77. RY*( 3) O 2 0.00108 1.46145 78. RY*( 4) O 2 0.00071 1.01784 79. RY*( 5) O 2 0.00032 1.86014 80. RY*( 6) O 2 0.00025 1.85158 81. RY*( 7) O 2 0.00015 1.87699 82. RY*( 8) O 2 0.00014 3.11451 83. RY*( 9) O 2 0.00006 3.61992 84. RY*( 10) O 2 0.00004 2.21983 85. RY*( 11) O 2 0.00003 2.39389 86. RY*( 12) O 2 0.00001 2.00787 87. RY*( 13) O 2 0.00001 3.43281 88. RY*( 14) O 2 0.00000 6.11165 89. RY*( 15) O 2 0.00000 1.99829 90. RY*( 16) O 2 0.00001 5.94243 91. RY*( 17) O 2 0.00000 4.95760 92. RY*( 18) O 2 0.00000 6.60825 93. RY*( 19) O 2 0.00000 4.92388 94. RY*( 20) O 2 0.00000 5.20924 95. RY*( 21) O 2 0.00000 49.33181 96. RY*( 22) O 2 0.00000 6.66719 97. RY*( 1) C 3 0.00640 1.42945 98. RY*( 2) C 3 0.00438 1.58371 99. RY*( 3) C 3 0.00160 1.83465 100. RY*( 4) C 3 0.00121 2.04736 101. RY*( 5) C 3 0.00083 2.44497 102. RY*( 6) C 3 0.00060 1.59030 103. RY*( 7) C 3 0.00060 3.37283 104. RY*( 8) C 3 0.00053 2.53339 105. RY*( 9) C 3 0.00034 1.94427 106. RY*( 10) C 3 0.00011 3.81304 107. RY*( 11) C 3 0.00010 1.49698 108. RY*( 12) C 3 0.00009 2.78039 109. RY*( 13) C 3 0.00005 5.51077 110. RY*( 14) C 3 0.00003 3.71479 111. RY*( 15) C 3 0.00004 1.26983 112. RY*( 16) C 3 0.00000 13.18380 113. RY*( 17) C 3 0.00001 3.50299 114. RY*( 18) C 3 0.00000 3.30631 115. RY*( 19) C 3 0.00001 1.86264 116. RY*( 20) C 3 0.00001 3.39694 117. RY*( 21) C 3 0.00001 2.12899 118. RY*( 22) C 3 0.00000 1.60720 119. RY*( 1) C 4 0.00466 1.45753 120. RY*( 2) C 4 0.00174 1.02540 121. RY*( 3) C 4 0.00162 1.21960 122. RY*( 4) C 4 0.00093 1.99974 123. RY*( 5) C 4 0.00052 2.31940 124. RY*( 6) C 4 0.00031 0.94278 125. RY*( 7) C 4 0.00024 1.68944 126. RY*( 8) C 4 0.00019 0.90500 127. RY*( 9) C 4 0.00011 4.01707 128. RY*( 10) C 4 0.00007 4.33093 129. RY*( 11) C 4 0.00008 2.27708 130. RY*( 12) C 4 0.00007 1.67043 131. RY*( 13) C 4 0.00005 3.40059 132. RY*( 14) C 4 0.00004 2.90925 133. RY*( 15) C 4 0.00001 2.19096 134. RY*( 16) C 4 0.00001 2.31241 135. RY*( 17) C 4 0.00002 1.26639 136. RY*( 18) C 4 0.00000 3.40343 137. RY*( 19) C 4 0.00000 3.97774 138. RY*( 20) C 4 0.00001 3.08213 139. RY*( 21) C 4 0.00000 15.95036 140. RY*( 22) C 4 0.00000 3.47710 141. RY*( 1) C 5 0.00604 1.50826 142. RY*( 2) C 5 0.00269 1.13322 143. RY*( 3) C 5 0.00167 0.64901 144. RY*( 4) C 5 0.00077 2.30730 145. RY*( 5) C 5 0.00060 2.46040 146. RY*( 6) C 5 0.00049 2.07819 147. RY*( 7) C 5 0.00022 2.04817 148. RY*( 8) C 5 0.00015 2.42049 149. RY*( 9) C 5 0.00015 2.22639 150. RY*( 10) C 5 0.00008 2.04490 151. RY*( 11) C 5 0.00008 1.48422 152. RY*( 12) C 5 0.00005 2.23424 153. RY*( 13) C 5 0.00005 3.28915 154. RY*( 14) C 5 0.00001 1.42433 155. RY*( 15) C 5 0.00001 1.37062 156. RY*( 16) C 5 0.00001 3.02717 157. RY*( 17) C 5 0.00001 19.62915 158. RY*( 18) C 5 0.00001 3.72002 159. RY*( 19) C 5 0.00001 1.44987 160. RY*( 20) C 5 0.00001 3.13999 161. RY*( 21) C 5 0.00001 2.73692 162. RY*( 22) C 5 0.00000 3.37814 163. RY*( 1) C 6 0.00856 1.29537 164. RY*( 2) C 6 0.00461 1.00804 165. RY*( 3) C 6 0.00385 0.96260 166. RY*( 4) C 6 0.00232 1.12403 167. RY*( 5) C 6 0.00146 1.21178 168. RY*( 6) C 6 0.00063 2.57843 169. RY*( 7) C 6 0.00050 3.12380 170. RY*( 8) C 6 0.00040 3.34738 171. RY*( 9) C 6 0.00031 1.93289 172. RY*( 10) C 6 0.00020 3.00536 173. RY*( 11) C 6 0.00014 1.97772 174. RY*( 12) C 6 0.00008 3.19753 175. RY*( 13) C 6 0.00007 1.63594 176. RY*( 14) C 6 0.00005 2.31499 177. RY*( 15) C 6 0.00003 2.85102 178. RY*( 16) C 6 0.00003 1.79482 179. RY*( 17) C 6 0.00003 3.21131 180. RY*( 18) C 6 0.00004 3.53779 181. RY*( 19) C 6 0.00000 19.83671 182. RY*( 20) C 6 0.00000 3.13746 183. RY*( 21) C 6 0.00000 1.74573 184. RY*( 22) C 6 0.00000 3.65147 185. RY*( 1) C 7 0.00617 1.49766 186. RY*( 2) C 7 0.00302 1.11876 187. RY*( 3) C 7 0.00158 0.72828 188. RY*( 4) C 7 0.00073 2.04683 189. RY*( 5) C 7 0.00056 1.25354 190. RY*( 6) C 7 0.00049 2.45143 191. RY*( 7) C 7 0.00039 2.42046 192. RY*( 8) C 7 0.00024 2.29717 193. RY*( 9) C 7 0.00015 1.96807 194. RY*( 10) C 7 0.00012 1.80906 195. RY*( 11) C 7 0.00008 1.25541 196. RY*( 12) C 7 0.00007 2.12281 197. RY*( 13) C 7 0.00004 3.62218 198. RY*( 14) C 7 0.00004 3.83914 199. RY*( 15) C 7 0.00002 3.41935 200. RY*( 16) C 7 0.00001 2.82054 201. RY*( 17) C 7 0.00001 2.71302 202. RY*( 18) C 7 0.00000 3.53061 203. RY*( 19) C 7 0.00000 15.07108 204. RY*( 20) C 7 0.00001 3.43256 205. RY*( 21) C 7 0.00000 3.53363 206. RY*( 22) C 7 0.00001 3.13021 207. RY*( 1) C 8 0.00602 1.45370 208. RY*( 2) C 8 0.00257 1.28348 209. RY*( 3) C 8 0.00120 0.65199 210. RY*( 4) C 8 0.00093 2.07194 211. RY*( 5) C 8 0.00040 2.52391 212. RY*( 6) C 8 0.00031 2.87937 213. RY*( 7) C 8 0.00017 1.61074 214. RY*( 8) C 8 0.00013 1.93918 215. RY*( 9) C 8 0.00010 2.18724 216. RY*( 10) C 8 0.00008 1.90787 217. RY*( 11) C 8 0.00008 2.29060 218. RY*( 12) C 8 0.00005 2.45538 219. RY*( 13) C 8 0.00003 2.46665 220. RY*( 14) C 8 0.00002 1.76722 221. RY*( 15) C 8 0.00003 1.80928 222. RY*( 16) C 8 0.00000 20.07435 223. RY*( 17) C 8 0.00000 2.62075 224. RY*( 18) C 8 0.00001 3.23081 225. RY*( 19) C 8 0.00001 2.62163 226. RY*( 20) C 8 0.00001 1.87076 227. RY*( 21) C 8 0.00001 2.48054 228. RY*( 22) C 8 0.00000 3.28330 229. RY*( 1) H 9 0.00104 1.57414 230. RY*( 2) H 9 0.00022 2.06584 231. RY*( 3) H 9 0.00016 1.88628 232. RY*( 4) H 9 0.00004 2.75396 233. RY*( 5) H 9 0.00005 2.81122 234. RY*( 1) H 10 0.00172 1.67913 235. RY*( 2) H 10 0.00026 1.81713 236. RY*( 3) H 10 0.00018 2.10147 237. RY*( 4) H 10 0.00007 2.80904 238. RY*( 5) H 10 0.00005 2.86659 239. RY*( 1) C 11 0.00717 1.16931 240. RY*( 2) C 11 0.00519 1.12036 241. RY*( 3) C 11 0.00328 1.27152 242. RY*( 4) C 11 0.00225 1.47457 243. RY*( 5) C 11 0.00111 1.70694 244. RY*( 6) C 11 0.00061 2.03770 245. RY*( 7) C 11 0.00049 2.57271 246. RY*( 8) C 11 0.00029 2.74316 247. RY*( 9) C 11 0.00028 2.35427 248. RY*( 10) C 11 0.00018 2.50496 249. RY*( 11) C 11 0.00010 2.28308 250. RY*( 12) C 11 0.00011 1.63831 251. RY*( 13) C 11 0.00006 3.08779 252. RY*( 14) C 11 0.00003 4.15669 253. RY*( 15) C 11 0.00002 1.73290 254. RY*( 16) C 11 0.00002 3.44235 255. RY*( 17) C 11 0.00001 2.00186 256. RY*( 18) C 11 0.00001 2.96547 257. RY*( 19) C 11 0.00000 19.87537 258. RY*( 20) C 11 0.00000 2.96371 259. RY*( 21) C 11 0.00001 2.98007 260. RY*( 22) C 11 0.00001 2.01365 261. RY*( 1) O 12 0.00230 0.68985 262. RY*( 2) O 12 0.00151 0.83827 263. RY*( 3) O 12 0.00102 1.10102 264. RY*( 4) O 12 0.00030 1.69778 265. RY*( 5) O 12 0.00023 1.71663 266. RY*( 6) O 12 0.00011 2.52772 267. RY*( 7) O 12 0.00006 1.98081 268. RY*( 8) O 12 0.00007 1.57572 269. RY*( 9) O 12 0.00005 2.36854 270. RY*( 10) O 12 0.00003 2.68657 271. RY*( 11) O 12 0.00002 2.20132 272. RY*( 12) O 12 0.00001 1.86448 273. RY*( 13) O 12 0.00000 49.63287 274. RY*( 14) O 12 0.00000 6.15252 275. RY*( 15) O 12 0.00000 5.13450 276. RY*( 16) O 12 0.00000 6.72408 277. RY*( 17) O 12 0.00000 4.43597 278. RY*( 18) O 12 0.00000 6.32774 279. RY*( 19) O 12 0.00000 5.20972 280. RY*( 20) O 12 0.00000 6.85396 281. RY*( 21) O 12 0.00001 2.59750 282. RY*( 22) O 12 0.00000 6.89990 283. RY*( 1) H 13 0.00368 2.25983 284. RY*( 2) H 13 0.00047 2.22356 285. RY*( 3) H 13 0.00035 2.80932 286. RY*( 4) H 13 0.00021 2.44287 287. RY*( 5) H 13 0.00007 1.80742 288. RY*( 1) C 14 0.00486 0.61816 289. RY*( 2) C 14 0.00278 1.46836 290. RY*( 3) C 14 0.00154 1.06211 291. RY*( 4) C 14 0.00099 1.26076 292. RY*( 5) C 14 0.00065 1.52851 293. RY*( 6) C 14 0.00043 1.92942 294. RY*( 7) C 14 0.00022 2.56834 295. RY*( 8) C 14 0.00016 2.34286 296. RY*( 9) C 14 0.00011 2.43283 297. RY*( 10) C 14 0.00009 1.61575 298. RY*( 11) C 14 0.00009 3.29016 299. RY*( 12) C 14 0.00006 2.74004 300. RY*( 13) C 14 0.00006 2.05022 301. RY*( 14) C 14 0.00006 2.43595 302. RY*( 15) C 14 0.00002 1.38123 303. RY*( 16) C 14 0.00000 3.50258 304. RY*( 17) C 14 0.00001 2.00394 305. RY*( 18) C 14 0.00000 3.61261 306. RY*( 19) C 14 0.00001 2.98075 307. RY*( 20) C 14 0.00000 3.11693 308. RY*( 21) C 14 0.00000 22.07974 309. RY*( 22) C 14 0.00001 1.55939 310. RY*( 1) C 15 0.01323 1.16485 311. RY*( 2) C 15 0.00526 1.67733 312. RY*( 3) C 15 0.00247 1.83828 313. RY*( 4) C 15 0.00190 2.34911 314. RY*( 5) C 15 0.00134 1.65888 315. RY*( 6) C 15 0.00123 1.82177 316. RY*( 7) C 15 0.00048 2.84091 317. RY*( 8) C 15 0.00030 1.64918 318. RY*( 9) C 15 0.00027 3.13099 319. RY*( 10) C 15 0.00009 2.11830 320. RY*( 11) C 15 0.00006 3.17558 321. RY*( 12) C 15 0.00004 2.44872 322. RY*( 13) C 15 0.00004 1.91775 323. RY*( 14) C 15 0.00003 2.05970 324. RY*( 15) C 15 0.00000 18.15922 325. RY*( 16) C 15 0.00000 0.92407 326. RY*( 17) C 15 0.00000 2.74548 327. RY*( 18) C 15 0.00001 2.13268 328. RY*( 19) C 15 0.00000 2.87784 329. RY*( 20) C 15 0.00001 2.91010 330. RY*( 21) C 15 0.00001 3.06658 331. RY*( 22) C 15 0.00001 3.23972 332. RY*( 1) O 16 0.00482 0.77723 333. RY*( 2) O 16 0.00318 0.90876 334. RY*( 3) O 16 0.00079 1.17692 335. RY*( 4) O 16 0.00054 1.24463 336. RY*( 5) O 16 0.00015 2.42242 337. RY*( 6) O 16 0.00013 1.87172 338. RY*( 7) O 16 0.00009 2.45662 339. RY*( 8) O 16 0.00004 1.80430 340. RY*( 9) O 16 0.00004 3.38600 341. RY*( 10) O 16 0.00001 1.74930 342. RY*( 11) O 16 0.00000 1.42886 343. RY*( 12) O 16 0.00000 5.17744 344. RY*( 13) O 16 0.00000 5.06850 345. RY*( 14) O 16 0.00000 6.96423 346. RY*( 15) O 16 0.00000 49.79324 347. RY*( 16) O 16 0.00000 6.98307 348. RY*( 17) O 16 0.00001 1.43348 349. RY*( 18) O 16 0.00000 6.96012 350. RY*( 19) O 16 0.00001 4.35181 351. RY*( 20) O 16 0.00000 6.86850 352. RY*( 21) O 16 0.00001 1.96329 353. RY*( 22) O 16 0.00000 6.98217 354. RY*( 1) C 17 0.00423 0.74982 355. RY*( 2) C 17 0.00178 0.74838 356. RY*( 3) C 17 0.00143 0.61163 357. RY*( 4) C 17 0.00052 1.51720 358. RY*( 5) C 17 0.00049 1.25672 359. RY*( 6) C 17 0.00013 2.40740 360. RY*( 7) C 17 0.00011 1.47600 361. RY*( 8) C 17 0.00007 2.07629 362. RY*( 9) C 17 0.00003 1.35136 363. RY*( 10) C 17 0.00000 3.00177 364. RY*( 11) C 17 0.00001 0.81203 365. RY*( 12) C 17 0.00000 2.75038 366. RY*( 13) C 17 0.00001 1.42949 367. RY*( 14) C 17 0.00000 3.36708 368. RY*( 15) C 17 0.00000 1.84354 369. RY*( 16) C 17 0.00000 3.19610 370. RY*( 17) C 17 0.00000 1.35965 371. RY*( 18) C 17 0.00000 3.21905 372. RY*( 19) C 17 0.00000 22.34426 373. RY*( 20) C 17 0.00000 2.98344 374. RY*( 21) C 17 0.00000 2.24100 375. RY*( 22) C 17 0.00000 3.11370 376. RY*( 1) H 18 0.00202 0.84107 377. RY*( 2) H 18 0.00021 2.15099 378. RY*( 3) H 18 0.00010 2.31781 379. RY*( 4) H 18 0.00009 2.40604 380. RY*( 5) H 18 0.00006 2.62713 381. RY*( 1) H 19 0.00153 0.77042 382. RY*( 2) H 19 0.00012 2.23881 383. RY*( 3) H 19 0.00009 2.10329 384. RY*( 4) H 19 0.00007 2.51233 385. RY*( 5) H 19 0.00004 2.77658 386. RY*( 1) H 20 0.00197 0.83140 387. RY*( 2) H 20 0.00020 2.14459 388. RY*( 3) H 20 0.00010 2.32305 389. RY*( 4) H 20 0.00008 2.52187 390. RY*( 5) H 20 0.00006 2.51295 391. RY*( 1) H 21 0.00070 1.36907 392. RY*( 2) H 21 0.00036 2.22119 393. RY*( 3) H 21 0.00015 1.97626 394. RY*( 4) H 21 0.00005 3.03761 395. RY*( 5) H 21 0.00005 2.72647 396. RY*( 1) H 22 0.00369 0.59307 397. RY*( 2) H 22 0.00020 2.56252 398. RY*( 3) H 22 0.00015 2.53287 399. RY*( 4) H 22 0.00011 2.42304 400. RY*( 5) H 22 0.00005 3.11862 401. RY*( 1) H 23 0.00229 0.65722 402. RY*( 2) H 23 0.00032 2.46810 403. RY*( 3) H 23 0.00021 2.08770 404. RY*( 4) H 23 0.00006 2.90372 405. RY*( 5) H 23 0.00004 2.87964 406. RY*( 1) H 24 0.00097 1.33745 407. RY*( 2) H 24 0.00026 2.05956 408. RY*( 3) H 24 0.00017 1.88095 409. RY*( 4) H 24 0.00006 3.03561 410. RY*( 5) H 24 0.00004 2.72092 411. RY*( 1) H 25 0.00052 0.65470 412. RY*( 2) H 25 0.00016 2.16759 413. RY*( 3) H 25 0.00014 1.88902 414. RY*( 4) H 25 0.00006 2.15711 415. RY*( 5) H 25 0.00002 2.77203 416. RY*( 1) H 26 0.00218 0.64195 417. RY*( 2) H 26 0.00023 2.16951 418. RY*( 3) H 26 0.00011 2.01104 419. RY*( 4) H 26 0.00008 2.06056 420. RY*( 5) H 26 0.00004 2.91599 421. RY*( 1) H 27 0.00220 0.64093 422. RY*( 2) H 27 0.00022 2.16944 423. RY*( 3) H 27 0.00011 2.00679 424. RY*( 4) H 27 0.00009 2.06883 425. RY*( 5) H 27 0.00004 2.91767 426. BD*( 1) C 1 - O 2 0.00892 0.38195 427. BD*( 1) C 1 - H 25 0.01048 0.46420 428. BD*( 1) C 1 - H 26 0.02311 0.44912 429. BD*( 1) C 1 - H 27 0.02294 0.44975 430. BD*( 1) O 2 - C 3 0.03349 0.43766 431. BD*( 1) C 3 - C 4 0.02889 0.67482 432. BD*( 2) C 3 - C 4 0.41022 0.13171 442(v),437(v),209(v),100(g) 120(g) 433. BD*( 1) C 3 - C 8 0.02331 0.67518 434. BD*( 1) C 4 - C 5 0.01463 0.68013 435. BD*( 1) C 4 - H 24 0.01478 0.53330 436. BD*( 1) C 5 - C 6 0.02182 0.70866 437. BD*( 2) C 5 - C 6 0.31685 0.16720 442(v),432(v),143(g),446(v) 447(v),450(r) 438. BD*( 1) C 5 - H 23 0.01659 0.54710 439. BD*( 1) C 6 - C 7 0.02507 0.70180 440. BD*( 1) C 6 - C 11 0.03572 0.56052 441. BD*( 1) C 7 - C 8 0.01342 0.70208 442. BD*( 2) C 7 - C 8 0.32004 0.15340 437(v),432(v),209(g),187(g) 443. BD*( 1) C 7 - H 10 0.01651 0.57722 444. BD*( 1) C 8 - H 9 0.01460 0.53584 445. BD*( 1) C 11 - O 12 0.02571 0.45710 446. BD*( 1) C 11 - C 14 0.02722 0.58203 447. BD*( 1) C 11 - H 22 0.05891 0.50941 448. BD*( 1) O 12 - H 13 0.06797 0.58873 449. BD*( 1) C 14 - C 15 0.03620 0.78647 450. BD*( 2) C 14 - C 15 0.31730 0.21458 288(g),447(v),456(v),454(v) 445(v),313(g),437(r) 451. BD*( 1) C 14 - H 21 0.01290 0.61730 452. BD*( 1) C 15 - O 16 0.02021 0.68521 453. BD*( 1) C 15 - C 17 0.05154 0.55330 454. BD*( 1) C 17 - H 18 0.01226 0.53711 455. BD*( 1) C 17 - H 19 0.00763 0.54138 456. BD*( 1) C 17 - H 20 0.01210 0.53584 ------------------------------- Total Lewis 101.75392 ( 97.8403%) Valence non-Lewis 2.02132 ( 1.9436%) Rydberg non-Lewis 0.22476 ( 0.2161%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C11H13O3(1-)\ESSELMAN\15- May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C11H 13O3(-1) aldol addition enolate\\-1,1\C\O,1,1.410549558\C,2,1.38358279 2,1,117.6584259\C,3,1.391065474,2,124.4471738,1,0.93807552,0\C,4,1.398 275554,3,119.3127721,2,179.5205694,0\C,5,1.389632298,4,121.9500652,3,0 .78423505,0\C,6,1.397583412,5,117.6734387,4,-0.95952039,0\C,7,1.386836 556,6,121.2981184,5,0.38617516,0\H,8,1.084322456,7,121.1600497,6,-179. 6558024,0\H,7,1.082489906,6,117.9491019,5,-179.00745,0\C,6,1.518603768 ,5,121.0530857,4,177.5133517,0\O,11,1.426010636,6,109.5508804,5,151.39 42484,0\H,12,0.999915425,11,102.9589132,6,153.7365831,0\C,11,1.5144062 04,6,111.21605,5,-84.6933797,0\C,14,1.373601072,11,121.123202,6,-152.7 838308,0\O,15,1.291574563,14,125.0211274,11,1.93323483,0\C,15,1.525906 583,14,119.1632928,11,-178.9267483,0\H,17,1.095366092,15,109.5619566,1 4,-121.0828034,0\H,17,1.093895571,15,112.7836579,14,0.5401324,0\H,17,1 .095541508,15,109.3735989,14,121.9396338,0\H,14,1.083166489,11,118.245 7173,6,27.76294692,0\H,11,1.109986085,6,106.0782062,5,35.4409066,0\H,5 ,1.085668106,4,118.9033613,3,-179.201334,0\H,4,1.082123856,3,121.29612 35,8,-179.4141708,0\H,1,1.089957056,2,106.2435783,3,179.4730788,0\H,1, 1.096482999,2,111.775182,3,-61.61058113,0\H,1,1.096368274,2,111.743781 7,3,60.53188233,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-652.8918414\ RMSD=5.773e-09\Dipole=-3.036493,0.1738205,-3.7238662\Quadrupole=-8.500 4315,7.9352104,0.5652211,5.1047747,-18.7261479,1.5367377\PG=C01 [X(C11 H13O3)]\\@ The archive entry for this job was punched. MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 25 minutes 15.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 35.5 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:31:39 2026.