Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385341/Gau-356068.inp" -scrdir="/scratch/webmo-1704971/385341/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 356069. 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 31-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; ------------------------------- C9H16O4 ethyl levulinate acetal ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 O 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 O 3 B22 4 A21 5 D20 0 H 22 B23 23 A22 3 D21 0 H 22 B24 23 A23 3 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 2 B27 1 A26 8 D25 0 H 2 B28 1 A27 8 D26 0 Variables: B1 1.52307 B2 1.52676 B3 1.52496 B4 1.0908 B5 1.09099 B6 1.09122 B7 1.51087 B8 1.20684 B9 1.35038 B10 1.44754 B11 1.51306 B12 1.09239 B13 1.09152 B14 1.09152 B15 1.09133 B16 1.09134 B17 1.09318 B18 1.09269 B19 1.44086 B20 1.42732 B21 1.52373 B22 1.42876 B23 1.09618 B24 1.08955 B25 1.09121 B26 1.09551 B27 1.09199 B28 1.09173 A1 113.67845 A2 111.84271 A3 110.35981 A4 110.06791 A5 110.32919 A6 112.91209 A7 125.81256 A8 110.85527 A9 116.20315 A10 107.6824 A11 109.65802 A12 111.06184 A13 111.0617 A14 108.60496 A15 108.6075 A16 110.80576 A17 111.00148 A18 108.60747 A19 109.16094 A20 103.40801 A21 110.96365 A22 111.00179 A23 108.26653 A24 113.48805 A25 111.52282 A26 110.07064 A27 109.91609 D1 177.11535 D2 176.58948 D3 -63.96072 D4 56.29543 D5 -179.63512 D6 0.13292 D7 -179.86724 D8 179.99837 D9 -179.99811 D10 179.99922 D11 -60.37173 D12 60.36967 D13 -58.45022 D14 58.45425 D15 -58.67871 D16 59.10212 D17 -60.98893 D18 115.67328 D19 -17.08275 D20 54.88292 D21 84.98064 D22 -155.17765 D23 149.05053 D24 -87.11201 D25 58.77049 D26 -58.19625 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523070 3 6 0 1.398228 0.000000 2.136222 4 6 0 1.350097 0.071235 3.658758 5 1 0 2.357013 0.009088 4.073605 6 1 0 0.907353 1.016713 3.975478 7 1 0 0.753515 -0.750597 4.058057 8 6 0 -1.391642 0.008863 -0.588210 9 8 0 -2.423069 0.017702 0.038319 10 8 0 -1.343197 0.005630 -1.937715 11 6 0 -2.618179 0.013400 -2.623085 12 6 0 -2.340461 0.008165 -4.110430 13 1 0 -3.284229 0.013810 -4.660510 14 1 0 -1.767040 0.888807 -4.405507 15 1 0 -1.779860 -0.881959 -4.401666 16 1 0 -3.187460 -0.863249 -2.309376 17 1 0 -3.174703 0.899562 -2.313223 18 1 0 0.531217 0.872967 -0.388298 19 1 0 0.523831 -0.875331 -0.391610 20 8 0 2.167647 1.116041 1.647844 21 6 0 3.344103 0.627915 1.003687 22 6 0 3.454713 -0.805360 1.508892 23 8 0 2.092138 -1.170634 1.700937 24 1 0 4.013074 -0.861906 2.450505 25 1 0 3.894987 -1.494952 0.789351 26 1 0 4.189825 1.255916 1.288467 27 1 0 3.220167 0.662147 -0.084250 28 1 0 -0.537354 -0.873649 1.897818 29 1 0 -0.535377 0.875751 1.894960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.553132 1.526760 0.000000 4 C 3.900557 2.527647 1.524961 0.000000 5 H 4.706363 3.472869 2.161667 1.090798 0.000000 6 H 4.202549 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749062 2.161597 1.091218 1.774421 8 C 1.510873 2.528685 3.899485 5.055469 5.982051 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712309 4.910438 6.211171 7.058862 11 C 3.706159 4.903635 6.227576 7.430485 8.342554 12 C 4.730059 6.100340 7.280008 8.601423 9.436350 13 H 5.701465 7.001644 8.253554 9.523156 10.397519 14 H 4.829172 6.249834 7.321415 8.684315 9.469797 15 H 4.829122 6.248860 7.322709 8.699175 9.473009 16 H 4.029680 5.058927 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443482 7.538202 8.496140 18 H 1.093178 2.167392 2.808377 4.206186 4.897795 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440856 2.409104 2.673111 21 C 3.547491 3.441956 2.337380 3.366802 3.283549 22 C 3.854919 3.547372 2.295926 3.133648 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780441 4.208061 2.771114 3.069539 2.477019 25 H 4.246043 4.236054 3.206673 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288618 3.659425 2.947608 4.225689 4.296426 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704300 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396668 1.350377 2.251883 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638522 4.490605 4.777092 3.343843 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575650 2.655098 16 H 7.733120 7.489204 2.635897 2.621458 2.072291 17 H 7.498310 7.664667 2.635966 2.621522 2.072325 18 H 4.382315 4.738718 2.117552 3.105042 2.581936 19 H 4.774765 4.457337 2.118841 3.109110 2.579210 20 O 2.648790 3.360541 4.346760 4.987142 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114599 5.962947 23 O 3.370718 2.743057 4.332220 4.956160 5.140516 24 H 3.937036 3.636116 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539878 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685746 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519547 2.772899 2.794308 4.016693 29 H 2.535724 2.997539 2.766012 2.783298 4.012366 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091518 1.769890 0.000000 15 H 2.160508 1.091519 1.769895 1.770817 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091337 2.172671 2.511237 2.521762 3.079123 18 H 3.956238 4.780030 5.792027 4.628196 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624672 20 O 6.508516 7.396496 8.410303 7.223327 7.494757 21 C 7.005706 7.671542 8.740426 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069512 7.895652 23 O 6.502783 7.403343 8.412861 7.511538 7.233081 24 H 8.395296 9.174438 10.226634 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045335 7.715330 26 H 7.949402 8.564438 9.632997 8.248657 8.519698 27 H 6.399440 6.896260 7.979327 6.602792 6.784144 28 H 5.055220 6.334654 7.165513 6.659601 6.420856 29 H 5.049202 6.330541 7.160539 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531396 4.176108 0.000000 19 H 4.177518 4.530121 1.748317 0.000000 20 O 6.946535 6.654143 2.623521 3.290450 0.000000 21 C 7.474041 7.319188 3.148016 3.487197 1.427324 22 C 7.661657 7.839928 3.868196 3.493833 2.316814 23 O 6.637112 6.938213 3.313258 2.631642 2.288537 24 H 8.631579 8.801137 4.815799 4.500290 2.821726 25 H 7.756431 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952389 6.776359 2.714285 3.119060 2.077009 28 H 4.972288 5.275675 3.069013 2.523410 3.367252 29 H 5.266319 4.967435 2.520098 3.068650 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523728 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096175 2.084985 0.000000 25 H 2.203629 1.089550 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422137 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610897 29 H 3.988252 4.346952 3.336041 4.900662 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 0.000000 Stoichiometry C9H16O4 Framework group C1[X(C9H16O4)] Deg. of freedom 81 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 -0.397734 0.011272 -0.004154 2 6 0 0.688279 1.079121 -0.000241 3 6 0 2.105725 0.512176 -0.020657 4 6 0 3.156960 1.614892 -0.087214 5 1 0 4.159244 1.187081 -0.039846 6 1 0 3.063710 2.164901 -1.024795 7 1 0 3.030994 2.309471 0.744922 8 6 0 -1.792860 0.591124 0.007361 9 8 0 -2.069292 1.765842 0.016355 10 8 0 -2.721121 -0.389615 0.006364 11 6 0 -4.103730 0.038932 0.016887 12 6 0 -4.969525 -1.201931 0.013932 13 1 0 -6.023446 -0.914689 0.021718 14 1 0 -4.786022 -1.806160 -0.876375 15 1 0 -4.775988 -1.817375 0.894378 16 1 0 -4.271082 0.653325 0.903185 17 1 0 -4.281091 0.664477 -0.859613 18 1 0 -0.310219 -0.628327 -0.886363 19 1 0 -0.301682 -0.648139 0.861821 20 8 0 2.286638 -0.364248 -1.149912 21 6 0 2.656583 -1.660959 -0.682007 22 6 0 3.107539 -1.404263 0.750645 23 8 0 2.292586 -0.302954 1.137796 24 1 0 4.170914 -1.142890 0.800821 25 1 0 2.909476 -2.231605 1.431376 26 1 0 3.446770 -2.056060 -1.322498 27 1 0 1.793636 -2.334926 -0.717080 28 1 0 0.586806 1.713587 0.882711 29 1 0 0.570068 1.732943 -0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290730 0.3286535 0.2980335 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 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 **** 10 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 **** 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 0.4563240000D+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 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 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 **** 21 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 **** 22 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 **** 23 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 **** 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 **** 28 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 **** 29 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 473 symmetry adapted cartesian basis functions of A symmetry. There are 447 symmetry adapted basis functions of A symmetry. 447 basis functions, 674 primitive gaussians, 473 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 851.2864040122 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 447 RedAO= T EigKep= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -653.703670692 A.U. after 14 cycles NFock= 14 Conv=0.33D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 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4PZ 0.01173 286 17 H 1S 0.28274 287 2S 0.49435 288 3S 0.07126 289 4PX 0.00315 290 4PY 0.00912 291 4PZ 0.01155 292 18 H 1S 0.27711 293 2S 0.49489 294 3S 0.05866 295 4PX 0.00470 296 4PY 0.00913 297 4PZ 0.01168 298 19 H 1S 0.27710 299 2S 0.49396 300 3S 0.05693 301 4PX 0.00474 302 4PY 0.00942 303 4PZ 0.01142 304 20 O 1S 1.08393 305 2S 0.90887 306 2PX 0.38762 307 2PY 0.26682 308 2PZ 0.31798 309 3S 0.98994 310 3PX 0.77823 311 3PY 0.59540 312 3PZ 0.67223 313 4S 0.92404 314 4PX 0.62186 315 4PY 0.40889 316 4PZ 0.51141 317 5S -0.10246 318 5PX -0.01371 319 5PY -0.05599 320 5PZ -0.00057 321 6D 0 0.00044 322 6D+1 0.00024 323 6D-1 0.00084 324 6D+2 0.00029 325 6D-2 0.00024 326 7D 0 0.00751 327 7D+1 0.00442 328 7D-1 0.01237 329 7D+2 0.00451 330 7D-2 0.00557 331 21 C 1S 1.10338 332 2S 0.88520 333 2PX 0.23039 334 2PY 0.18453 335 2PZ 0.22010 336 3S 0.76337 337 3PX 0.50168 338 3PY 0.42226 339 3PZ 0.50239 340 4S 0.34429 341 4PX 0.26670 342 4PY 0.15845 343 4PZ 0.24605 344 5S 0.02837 345 5PX 0.00777 346 5PY 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-0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116826 0.057877 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057877 5.251624 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079959 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006338 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002129 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556728 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218831 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.167843 12 C -0.484657 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046450 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059144 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.423446 12 C -0.111595 20 O -0.330889 21 C 0.289033 22 C 0.268030 23 O -0.304680 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= -2.5503 Z= 0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2940 ZZ= -82.2270 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1221 ZZ= -6.0552 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8448 YYY= -17.6979 ZZZ= 0.6467 XYY= 27.5725 XXY= -21.5318 XXZ= 2.1339 XZZ= -12.1616 YZZ= -0.0963 YYZ= 0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9328 YYYY= -731.7875 ZZZZ= -265.9476 XXXY= -47.9761 XXXZ= 4.9867 YYYX= -6.5153 YYYZ= -1.8392 ZZZX= 0.1815 ZZZY= -2.1298 XXYY= -786.3854 XXZZ= -724.7624 YYZZ= -148.4296 XXYZ= -1.1426 YYXZ= 0.8341 ZZXY= -9.9505 N-N= 8.512864040122D+02 E-N=-3.231380227330D+03 KE= 6.511123376740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.165307 29.126760 2 O -19.138461 29.127217 3 O -19.132929 29.127158 4 O -19.109154 29.127059 5 O -10.297680 15.957609 6 O -10.279507 15.964980 7 O -10.229131 15.957560 8 O -10.228307 15.959066 9 O -10.227325 15.958327 10 O -10.179909 15.953771 11 O -10.170381 15.954565 12 O -10.170247 15.954218 13 O -10.162009 15.953134 14 O -1.105602 2.510444 15 O -1.094749 2.275290 16 O -1.019751 2.841412 17 O -1.000322 2.783440 18 O -0.820396 1.488128 19 O -0.789119 1.546206 20 O -0.760084 1.501407 21 O -0.719638 1.573131 22 O -0.679305 1.538648 23 O -0.642498 1.658099 24 O -0.629389 1.572196 25 O -0.580870 1.823724 26 O -0.564972 1.778021 27 O -0.526704 1.221019 28 O -0.505549 1.414093 29 O -0.501437 1.265190 30 O -0.495732 1.555668 31 O -0.478436 1.550723 32 O -0.472101 1.893754 33 O -0.458757 1.230172 34 O -0.439861 1.522958 35 O -0.432097 1.276286 36 O -0.422263 1.431409 37 O -0.407657 1.458699 38 O -0.404272 1.274921 39 O -0.399468 1.420238 40 O -0.395710 1.194345 41 O -0.375734 1.586482 42 O -0.367889 1.257106 43 O -0.366107 1.480463 44 O -0.354457 1.972458 45 O -0.351279 1.627331 46 O -0.349083 1.734853 47 O -0.344650 2.186658 48 O -0.306833 2.169865 49 O -0.282123 2.218371 50 O -0.278412 2.363050 51 O -0.265489 2.238487 52 V 0.000403 0.356534 53 V 0.005810 1.884323 54 V 0.006685 0.431693 55 V 0.014008 0.377843 56 V 0.019656 0.391029 57 V 0.028241 0.322104 58 V 0.032103 0.318566 59 V 0.039375 0.272630 60 V 0.042256 0.334207 61 V 0.047144 0.319825 62 V 0.048540 0.422167 63 V 0.052680 0.353569 64 V 0.063876 0.324384 65 V 0.067759 0.367167 66 V 0.072270 0.416531 67 V 0.076073 0.688558 68 V 0.078718 0.327516 69 V 0.084608 0.319471 70 V 0.089470 0.409856 71 V 0.092266 0.473429 72 V 0.100874 0.326120 73 V 0.104073 0.534247 74 V 0.110039 0.553353 75 V 0.112166 0.601699 76 V 0.124655 0.631366 77 V 0.133356 1.004345 78 V 0.137388 0.450865 79 V 0.139593 0.669985 80 V 0.142372 0.897740 81 V 0.148035 0.783618 82 V 0.155599 0.560618 83 V 0.158062 0.817472 84 V 0.161909 0.759114 85 V 0.162395 0.754800 86 V 0.167222 0.708711 87 V 0.176739 1.006278 88 V 0.182932 0.808473 89 V 0.188229 0.993702 90 V 0.193008 0.918567 91 V 0.194180 0.949701 92 V 0.197487 0.867573 93 V 0.203109 0.818425 94 V 0.203849 0.763876 95 V 0.207091 0.916180 96 V 0.211456 0.934517 97 V 0.217375 0.872055 98 V 0.224007 1.096346 99 V 0.230447 1.080288 100 V 0.235357 0.852683 101 V 0.241531 1.309793 102 V 0.242103 0.827664 103 V 0.245714 1.055705 104 V 0.249371 1.201714 105 V 0.256380 1.002712 106 V 0.262368 1.294316 107 V 0.265210 1.003457 108 V 0.270029 1.237042 109 V 0.280387 1.041320 110 V 0.282047 1.177137 111 V 0.286022 0.998365 112 V 0.292935 1.073432 113 V 0.298704 0.997299 114 V 0.303120 1.087474 115 V 0.311126 0.943092 116 V 0.314421 0.955393 117 V 0.322893 0.987487 118 V 0.327010 1.079720 119 V 0.330526 1.080460 120 V 0.332923 1.204159 121 V 0.342179 1.041362 122 V 0.344000 0.946754 123 V 0.347106 1.064141 124 V 0.355268 1.049352 125 V 0.365891 1.300271 126 V 0.377075 1.255107 127 V 0.382385 1.171632 128 V 0.390796 1.091469 129 V 0.396148 1.127250 130 V 0.398788 1.017661 131 V 0.404194 1.072611 132 V 0.416824 1.415034 133 V 0.442191 1.031726 134 V 0.451873 1.171232 135 V 0.454923 1.402491 136 V 0.462735 1.348498 137 V 0.469493 1.252662 138 V 0.489560 1.318689 139 V 0.492953 1.159404 140 V 0.504055 1.352281 141 V 0.509339 1.363886 142 V 0.511354 1.718844 143 V 0.513785 1.449712 144 V 0.535766 1.456820 145 V 0.537536 1.368380 146 V 0.544511 1.639261 147 V 0.549371 1.404554 148 V 0.561420 1.601600 149 V 0.565698 1.689193 150 V 0.568096 1.808274 151 V 0.589842 1.392972 152 V 0.596709 1.595869 153 V 0.603554 1.597204 154 V 0.609494 1.706017 155 V 0.612843 1.619613 156 V 0.621128 1.591213 157 V 0.625259 1.675186 158 V 0.628382 1.674104 159 V 0.639235 1.863798 160 V 0.649579 1.641044 161 V 0.652579 1.637273 162 V 0.657527 1.617576 163 V 0.664916 1.622493 164 V 0.669154 1.703060 165 V 0.675299 1.636373 166 V 0.683731 1.692222 167 V 0.698070 1.740416 168 V 0.710496 1.722627 169 V 0.720604 1.844286 170 V 0.722472 1.852346 171 V 0.730474 1.786293 172 V 0.736117 1.677441 173 V 0.738999 1.779807 174 V 0.747589 1.725918 175 V 0.764893 1.946508 176 V 0.773710 1.869588 177 V 0.784940 1.857257 178 V 0.798809 1.656143 179 V 0.804446 1.682826 180 V 0.814487 1.545530 181 V 0.820584 1.839011 182 V 0.845413 1.812673 183 V 0.850901 1.862600 184 V 0.880470 1.757695 185 V 0.901614 1.745201 186 V 0.911327 1.555063 187 V 0.920435 1.584220 188 V 0.923454 1.697596 189 V 0.927690 1.638895 190 V 0.937197 1.731807 191 V 0.951681 1.734113 192 V 0.970418 1.714979 193 V 0.982308 1.733642 194 V 0.996977 1.870682 195 V 1.014223 1.920063 196 V 1.025093 1.909920 197 V 1.036037 2.000285 198 V 1.041653 1.925874 199 V 1.063373 1.995991 200 V 1.069295 1.876780 201 V 1.088161 2.009122 202 V 1.096533 1.944353 203 V 1.106846 1.877459 204 V 1.113026 2.113501 205 V 1.119036 2.101827 206 V 1.133039 2.108173 207 V 1.141927 2.053861 208 V 1.158838 2.263635 209 V 1.159844 2.215295 210 V 1.164165 1.983203 211 V 1.179394 2.114619 212 V 1.197687 2.017063 213 V 1.200390 2.106252 214 V 1.209480 2.341395 215 V 1.220777 2.214771 216 V 1.227852 2.134005 217 V 1.237281 2.353641 218 V 1.242647 2.148717 219 V 1.247784 2.220574 220 V 1.255919 2.212622 221 V 1.272224 2.175757 222 V 1.279511 2.267426 223 V 1.294430 2.301568 224 V 1.301730 2.449647 225 V 1.309380 2.370162 226 V 1.324654 2.391653 227 V 1.333004 2.372594 228 V 1.340945 2.326804 229 V 1.362568 2.443692 230 V 1.370824 2.537435 231 V 1.392729 2.553726 232 V 1.406895 2.584058 233 V 1.410610 2.522491 234 V 1.426163 2.679689 235 V 1.451644 2.103088 236 V 1.455701 2.767106 237 V 1.470846 2.349262 238 V 1.488486 2.762713 239 V 1.493258 2.496460 240 V 1.512738 2.670718 241 V 1.534550 3.057878 242 V 1.546479 2.607861 243 V 1.564413 2.798017 244 V 1.581742 2.431272 245 V 1.596252 2.751155 246 V 1.611517 3.065429 247 V 1.626824 2.920769 248 V 1.632191 2.864554 249 V 1.707857 2.729738 250 V 1.713641 3.205351 251 V 1.719751 2.532228 252 V 1.726846 2.605095 253 V 1.745614 2.982905 254 V 1.752021 3.620510 255 V 1.768730 2.819182 256 V 1.772950 2.793542 257 V 1.792706 2.645098 258 V 1.810544 2.901048 259 V 1.817387 2.719117 260 V 1.829816 2.737606 261 V 1.845332 2.718175 262 V 1.861189 2.759739 263 V 1.866425 2.761383 264 V 1.889585 2.960003 265 V 1.900573 2.802754 266 V 1.944555 3.166101 267 V 1.958139 3.070713 268 V 1.984029 3.041384 269 V 2.009251 3.346776 270 V 2.024281 3.132913 271 V 2.073559 3.269040 272 V 2.082274 3.268639 273 V 2.096263 3.204585 274 V 2.118611 3.444953 275 V 2.135605 3.311701 276 V 2.136503 3.735660 277 V 2.150401 3.385279 278 V 2.182295 3.692503 279 V 2.204335 3.574407 280 V 2.211477 3.892370 281 V 2.217601 3.848247 282 V 2.226332 3.769258 283 V 2.230404 3.880990 284 V 2.243209 4.082792 285 V 2.258377 3.942297 286 V 2.260609 3.730804 287 V 2.275520 3.958204 288 V 2.286278 3.981698 289 V 2.294038 3.879864 290 V 2.307255 3.761333 291 V 2.314164 4.074312 292 V 2.320424 3.930677 293 V 2.338736 3.899456 294 V 2.352228 3.945616 295 V 2.357939 3.940095 296 V 2.376205 3.939104 297 V 2.389699 3.984685 298 V 2.402952 3.629107 299 V 2.404664 3.474222 300 V 2.407607 4.020810 301 V 2.431750 3.758814 302 V 2.453527 3.848189 303 V 2.469326 3.669982 304 V 2.473798 3.663765 305 V 2.488620 3.266801 306 V 2.494465 3.804922 307 V 2.514791 4.219440 308 V 2.526294 3.868183 309 V 2.559163 3.937036 310 V 2.564908 4.089214 311 V 2.599598 4.237307 312 V 2.618092 3.726178 313 V 2.661117 4.032791 314 V 2.676889 3.755379 315 V 2.689770 4.139993 316 V 2.698681 4.027042 317 V 2.717657 4.219439 318 V 2.736024 4.115254 319 V 2.759359 4.197736 320 V 2.769657 4.230511 321 V 2.791804 4.614446 322 V 2.805523 4.416613 323 V 2.811870 4.418863 324 V 2.858925 4.977792 325 V 2.878667 4.536726 326 V 2.890566 5.005240 327 V 2.920275 4.673678 328 V 2.930681 5.714045 329 V 2.947004 5.293139 330 V 2.960783 4.928765 331 V 2.978132 5.202422 332 V 3.009151 4.708553 333 V 3.111101 6.064462 334 V 3.129808 5.630361 335 V 3.185665 5.448068 336 V 3.190535 5.821536 337 V 3.219442 6.110622 338 V 3.239268 5.974458 339 V 3.255818 5.802046 340 V 3.268603 6.017542 341 V 3.286934 6.076121 342 V 3.305342 5.993021 343 V 3.316389 5.883134 344 V 3.322365 5.988183 345 V 3.334449 5.620858 346 V 3.349255 5.438466 347 V 3.367484 5.686448 348 V 3.368632 5.314837 349 V 3.377851 5.488134 350 V 3.390344 5.513266 351 V 3.400239 5.580874 352 V 3.409185 5.751838 353 V 3.415878 5.623538 354 V 3.424739 5.146709 355 V 3.468540 5.809087 356 V 3.486029 6.016033 357 V 3.497150 5.616264 358 V 3.502972 5.868883 359 V 3.507457 5.878823 360 V 3.538480 5.684534 361 V 3.545529 5.638825 362 V 3.548864 5.638303 363 V 3.563343 5.863268 364 V 3.570724 5.661926 365 V 3.580961 5.814661 366 V 3.593738 5.872001 367 V 3.606626 5.945479 368 V 3.621023 5.425962 369 V 3.640701 5.639047 370 V 3.645541 5.860556 371 V 3.658178 6.169885 372 V 3.664063 5.756979 373 V 3.680005 5.805844 374 V 3.702788 5.948130 375 V 3.734735 5.924704 376 V 3.746283 6.045377 377 V 3.765067 5.603691 378 V 3.783341 5.798168 379 V 3.819145 6.125675 380 V 3.880964 6.180806 381 V 3.928178 6.549709 382 V 3.931992 6.457570 383 V 3.984089 6.419758 384 V 4.021282 6.440663 385 V 4.034506 6.134483 386 V 4.098208 6.367746 387 V 4.148725 6.253302 388 V 4.182545 6.156102 389 V 4.203258 6.202716 390 V 4.221133 6.277020 391 V 4.227334 6.338268 392 V 4.230817 6.358664 393 V 4.246939 6.961388 394 V 4.251925 6.452917 395 V 4.287229 6.480587 396 V 4.307350 6.442663 397 V 4.320347 6.505403 398 V 4.375417 7.136449 399 V 4.490611 7.279476 400 V 4.502009 7.180383 401 V 4.529390 7.372453 402 V 4.618961 7.691628 403 V 5.022227 11.786410 404 V 5.092962 11.815951 405 V 5.176878 11.820805 406 V 5.234328 11.887319 407 V 5.329113 11.903862 408 V 5.423531 11.804007 409 V 5.440405 11.828170 410 V 5.523236 11.884345 411 V 5.547976 11.963532 412 V 5.783535 12.233025 413 V 5.816946 12.128817 414 V 6.107361 12.275944 415 V 6.793202 10.199310 416 V 6.907405 10.328324 417 V 6.953311 10.388269 418 V 6.986747 10.400151 419 V 7.015425 10.432975 420 V 7.041720 10.486690 421 V 7.086778 10.494377 422 V 7.117282 10.535539 423 V 7.127952 10.538484 424 V 7.138801 10.546926 425 V 7.157087 10.578186 426 V 7.190709 10.615779 427 V 7.232197 10.668238 428 V 7.240756 10.669148 429 V 7.268961 10.714850 430 V 7.367403 10.781141 431 V 7.458934 10.897217 432 V 7.509136 10.999562 433 V 7.521361 10.994372 434 V 7.553769 10.972676 435 V 23.834309 60.288069 436 V 23.916480 60.320177 437 V 23.918887 60.318707 438 V 23.979554 60.346988 439 V 24.001714 60.392128 440 V 24.020149 60.411306 441 V 24.078871 60.427217 442 V 24.126419 60.443184 443 V 24.184046 60.509823 444 V 50.009826 123.695165 445 V 50.020701 123.677556 446 V 50.030696 123.684147 447 V 50.105265 123.679013 Total kinetic energy from orbitals= 6.511123376740D+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: C9H16O4 ethyl levulinate acetal Storage needed: 602426 in NPA, 801445 in NBO (********** available) GSVD: LWork= 93095 too small for GESVD, short by 118272 words or 118272 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99917 -10.03980 2 C 1 S Val( 2S) 1.04583 -0.23973 3 C 1 S Ryd( 3S) 0.00132 1.20338 4 C 1 S Ryd( 4S) 0.00009 1.73211 5 C 1 S Ryd( 5S) 0.00000 22.52409 6 C 1 px Val( 2p) 1.04901 -0.09922 7 C 1 px Ryd( 3p) 0.00404 0.92821 8 C 1 px Ryd( 4p) 0.00018 1.29750 9 C 1 px Ryd( 5p) 0.00014 2.65606 10 C 1 py Val( 2p) 1.14643 -0.10215 11 C 1 py Ryd( 3p) 0.00277 0.66828 12 C 1 py Ryd( 4p) 0.00025 1.08279 13 C 1 py Ryd( 5p) 0.00008 2.63786 14 C 1 pz Val( 2p) 1.22131 -0.10324 15 C 1 pz Ryd( 3p) 0.00150 0.72334 16 C 1 pz Ryd( 4p) 0.00009 0.94752 17 C 1 pz Ryd( 5p) 0.00005 2.72366 18 C 1 dxy Ryd( 3d) 0.00112 1.76988 19 C 1 dxy Ryd( 4d) 0.00015 3.58735 20 C 1 dxz Ryd( 3d) 0.00031 1.29260 21 C 1 dxz Ryd( 4d) 0.00023 3.00785 22 C 1 dyz Ryd( 3d) 0.00169 1.49893 23 C 1 dyz Ryd( 4d) 0.00016 3.46492 24 C 1 dx2y2 Ryd( 3d) 0.00136 1.57535 25 C 1 dx2y2 Ryd( 4d) 0.00032 3.44608 26 C 1 dz2 Ryd( 3d) 0.00146 1.59090 27 C 1 dz2 Ryd( 4d) 0.00004 3.40205 28 C 2 S Cor( 1S) 1.99910 -10.02361 29 C 2 S Val( 2S) 1.02105 -0.22572 30 C 2 S Ryd( 3S) 0.00190 1.10266 31 C 2 S Ryd( 4S) 0.00016 1.45749 32 C 2 S Ryd( 5S) 0.00000 22.59509 33 C 2 px Val( 2p) 1.03163 -0.08685 34 C 2 px Ryd( 4p) 0.00433 0.78593 35 C 2 px Ryd( 3p) 0.00033 0.74370 36 C 2 px Ryd( 5p) 0.00013 3.39127 37 C 2 py Val( 2p) 1.12239 -0.09154 38 C 2 py Ryd( 4p) 0.00319 0.62152 39 C 2 py Ryd( 3p) 0.00028 0.39683 40 C 2 py Ryd( 5p) 0.00013 3.34763 41 C 2 pz Val( 2p) 1.21531 -0.09019 42 C 2 pz Ryd( 4p) 0.00448 0.75168 43 C 2 pz Ryd( 3p) 0.00018 0.39746 44 C 2 pz Ryd( 5p) 0.00003 3.34157 45 C 2 dxy Ryd( 3d) 0.00135 1.65174 46 C 2 dxy Ryd( 4d) 0.00020 3.62019 47 C 2 dxz Ryd( 3d) 0.00022 1.34214 48 C 2 dxz Ryd( 4d) 0.00024 3.13782 49 C 2 dyz Ryd( 3d) 0.00160 1.49022 50 C 2 dyz Ryd( 4d) 0.00023 3.56532 51 C 2 dx2y2 Ryd( 3d) 0.00068 1.49930 52 C 2 dx2y2 Ryd( 4d) 0.00041 3.49827 53 C 2 dz2 Ryd( 3d) 0.00177 1.49806 54 C 2 dz2 Ryd( 4d) 0.00007 3.40475 55 C 3 S Cor( 1S) 1.99915 -10.16051 56 C 3 S Val( 2S) 0.86583 -0.20986 57 C 3 S Ryd( 3S) 0.00138 1.07240 58 C 3 S Ryd( 4S) 0.00012 2.70041 59 C 3 S Ryd( 5S) 0.00001 21.71145 60 C 3 px Val( 2p) 1.03640 -0.10369 61 C 3 px Ryd( 3p) 0.00476 1.06522 62 C 3 px Ryd( 4p) 0.00030 1.34621 63 C 3 px Ryd( 5p) 0.00004 2.45422 64 C 3 py Val( 2p) 0.83081 -0.08806 65 C 3 py Ryd( 3p) 0.00527 1.03381 66 C 3 py Ryd( 4p) 0.00049 1.54515 67 C 3 py Ryd( 5p) 0.00006 2.35829 68 C 3 pz Val( 2p) 0.62656 -0.06018 69 C 3 pz Ryd( 3p) 0.01077 0.85223 70 C 3 pz Ryd( 4p) 0.00033 1.54453 71 C 3 pz Ryd( 5p) 0.00003 2.45405 72 C 3 dxy Ryd( 3d) 0.00141 2.27956 73 C 3 dxy Ryd( 4d) 0.00017 3.19515 74 C 3 dxz Ryd( 3d) 0.00090 2.26285 75 C 3 dxz Ryd( 4d) 0.00041 2.69982 76 C 3 dyz Ryd( 3d) 0.00211 2.54597 77 C 3 dyz Ryd( 4d) 0.00020 3.07426 78 C 3 dx2y2 Ryd( 3d) 0.00109 2.29259 79 C 3 dx2y2 Ryd( 4d) 0.00032 2.98864 80 C 3 dz2 Ryd( 3d) 0.00145 2.42965 81 C 3 dz2 Ryd( 4d) 0.00035 3.06581 82 C 4 S Cor( 1S) 1.99921 -10.01503 83 C 4 S Val( 2S) 1.08842 -0.25113 84 C 4 S Ryd( 3S) 0.00046 1.04236 85 C 4 S Ryd( 4S) 0.00011 1.38510 86 C 4 S Ryd( 5S) 0.00000 22.55933 87 C 4 px Val( 2p) 1.14964 -0.09654 88 C 4 px Ryd( 4p) 0.00301 0.64809 89 C 4 px Ryd( 3p) 0.00022 0.36120 90 C 4 px Ryd( 5p) 0.00005 3.08196 91 C 4 py Val( 2p) 1.14043 -0.09671 92 C 4 py Ryd( 4p) 0.00218 0.63229 93 C 4 py Ryd( 3p) 0.00027 0.34537 94 C 4 py Ryd( 5p) 0.00004 3.09085 95 C 4 pz Val( 2p) 1.20824 -0.09301 96 C 4 pz Ryd( 4p) 0.00168 0.66322 97 C 4 pz Ryd( 3p) 0.00005 0.40542 98 C 4 pz Ryd( 5p) 0.00002 3.13690 99 C 4 dxy Ryd( 3d) 0.00201 1.65534 100 C 4 dxy Ryd( 4d) 0.00007 3.38071 101 C 4 dxz Ryd( 3d) 0.00054 1.35598 102 C 4 dxz Ryd( 4d) 0.00007 3.06121 103 C 4 dyz Ryd( 3d) 0.00147 1.57784 104 C 4 dyz Ryd( 4d) 0.00013 3.37610 105 C 4 dx2y2 Ryd( 3d) 0.00047 1.50661 106 C 4 dx2y2 Ryd( 4d) 0.00020 3.29329 107 C 4 dz2 Ryd( 3d) 0.00174 1.56283 108 C 4 dz2 Ryd( 4d) 0.00004 3.33500 109 H 5 S Val( 1S) 0.79381 0.03450 110 H 5 S Ryd( 2S) 0.00113 1.11261 111 H 5 S Ryd( 3S) 0.00014 1.73774 112 H 5 px Ryd( 2p) 0.00027 2.79810 113 H 5 py Ryd( 2p) 0.00012 2.21817 114 H 5 pz Ryd( 2p) 0.00012 1.97722 115 H 6 S Val( 1S) 0.78680 0.03744 116 H 6 S Ryd( 2S) 0.00082 0.93733 117 H 6 S Ryd( 3S) 0.00014 1.92278 118 H 6 px Ryd( 2p) 0.00013 2.09754 119 H 6 py Ryd( 2p) 0.00015 2.32521 120 H 6 pz Ryd( 2p) 0.00021 2.61445 121 H 7 S Val( 1S) 0.79072 0.03580 122 H 7 S Ryd( 2S) 0.00084 0.90378 123 H 7 S Ryd( 3S) 0.00013 1.96114 124 H 7 px Ryd( 2p) 0.00013 2.10750 125 H 7 py Ryd( 2p) 0.00018 2.44905 126 H 7 pz Ryd( 2p) 0.00018 2.48693 127 C 8 S Cor( 1S) 1.99940 -10.18054 128 C 8 S Val( 2S) 0.77160 -0.13736 129 C 8 S Ryd( 3S) 0.00383 0.85936 130 C 8 S Ryd( 4S) 0.00016 2.55308 131 C 8 S Ryd( 5S) 0.00005 20.75163 132 C 8 px Val( 2p) 0.87403 -0.04562 133 C 8 px Ryd( 4p) 0.00529 1.47906 134 C 8 px Ryd( 3p) 0.00048 0.58734 135 C 8 px Ryd( 5p) 0.00015 2.27087 136 C 8 py Val( 2p) 0.73533 0.00782 137 C 8 py Ryd( 4p) 0.01989 1.14900 138 C 8 py Ryd( 3p) 0.00017 0.40260 139 C 8 py Ryd( 5p) 0.00012 2.65526 140 C 8 pz Val( 2p) 0.74467 -0.12505 141 C 8 pz Ryd( 4p) 0.00098 0.81927 142 C 8 pz Ryd( 3p) 0.00048 0.38353 143 C 8 pz Ryd( 5p) 0.00018 2.49060 144 C 8 dxy Ryd( 4d) 0.00230 3.49005 145 C 8 dxy Ryd( 3d) 0.00007 3.23139 146 C 8 dxz Ryd( 4d) 0.00075 2.59907 147 C 8 dxz Ryd( 3d) 0.00007 2.50587 148 C 8 dyz Ryd( 4d) 0.00184 2.86469 149 C 8 dyz Ryd( 3d) 0.00007 2.63153 150 C 8 dx2y2 Ryd( 4d) 0.00144 3.37677 151 C 8 dx2y2 Ryd( 3d) 0.00007 3.36589 152 C 8 dz2 Ryd( 4d) 0.00032 2.86804 153 C 8 dz2 Ryd( 3d) 0.00020 2.86224 154 O 9 S Cor( 1S) 1.99973 -18.83784 155 O 9 S Val( 2S) 1.70012 -0.89288 156 O 9 S Ryd( 4S) 0.00057 1.92487 157 O 9 S Ryd( 3S) 0.00017 1.26535 158 O 9 S Ryd( 5S) 0.00000 49.56948 159 O 9 px Val( 2p) 1.83456 -0.26410 160 O 9 px Ryd( 3p) 0.00236 0.71962 161 O 9 px Ryd( 4p) 0.00019 1.23563 162 O 9 px Ryd( 5p) 0.00001 5.20165 163 O 9 py Val( 2p) 1.59494 -0.30172 164 O 9 py Ryd( 3p) 0.00064 0.55779 165 O 9 py Ryd( 4p) 0.00010 1.43459 166 O 9 py Ryd( 5p) 0.00009 5.49996 167 O 9 pz Val( 2p) 1.46050 -0.25249 168 O 9 pz Ryd( 3p) 0.00137 0.52377 169 O 9 pz Ryd( 4p) 0.00010 1.03485 170 O 9 pz Ryd( 5p) 0.00001 4.97827 171 O 9 dxy Ryd( 3d) 0.00620 1.89271 172 O 9 dxy Ryd( 4d) 0.00007 7.01769 173 O 9 dxz Ryd( 3d) 0.00044 1.50078 174 O 9 dxz Ryd( 4d) 0.00001 6.76146 175 O 9 dyz Ryd( 3d) 0.00590 1.63252 176 O 9 dyz Ryd( 4d) 0.00003 6.88725 177 O 9 dx2y2 Ryd( 3d) 0.00716 1.98970 178 O 9 dx2y2 Ryd( 4d) 0.00004 7.01296 179 O 9 dz2 Ryd( 3d) 0.00239 1.74892 180 O 9 dz2 Ryd( 4d) 0.00001 6.88619 181 O 10 S Cor( 1S) 1.99971 -18.96075 182 O 10 S Val( 2S) 1.62797 -0.89171 183 O 10 S Ryd( 4S) 0.00299 1.41982 184 O 10 S Ryd( 3S) 0.00015 1.08712 185 O 10 S Ryd( 5S) 0.00000 49.43966 186 O 10 px Val( 2p) 1.39993 -0.31884 187 O 10 px Ryd( 3p) 0.00172 1.21458 188 O 10 px Ryd( 4p) 0.00089 1.27502 189 O 10 px Ryd( 5p) 0.00006 4.92117 190 O 10 py Val( 2p) 1.72860 -0.34560 191 O 10 py Ryd( 3p) 0.00354 0.66664 192 O 10 py Ryd( 4p) 0.00067 0.93521 193 O 10 py Ryd( 5p) 0.00011 5.11905 194 O 10 pz Val( 2p) 1.79677 -0.32496 195 O 10 pz Ryd( 3p) 0.00232 0.55209 196 O 10 pz Ryd( 4p) 0.00060 0.83865 197 O 10 pz Ryd( 5p) 0.00000 4.94150 198 O 10 dxy Ryd( 3d) 0.00412 2.16886 199 O 10 dxy Ryd( 4d) 0.00006 7.12993 200 O 10 dxz Ryd( 3d) 0.00015 1.67934 201 O 10 dxz Ryd( 4d) 0.00007 6.87419 202 O 10 dyz Ryd( 3d) 0.00294 1.61175 203 O 10 dyz Ryd( 4d) 0.00001 6.82495 204 O 10 dx2y2 Ryd( 3d) 0.00266 1.98119 205 O 10 dx2y2 Ryd( 4d) 0.00007 7.06111 206 O 10 dz2 Ryd( 3d) 0.00210 1.81699 207 O 10 dz2 Ryd( 4d) 0.00000 6.90847 208 C 11 S Cor( 1S) 1.99922 -10.10325 209 C 11 S Val( 2S) 1.02432 -0.25748 210 C 11 S Ryd( 3S) 0.00442 0.93748 211 C 11 S Ryd( 4S) 0.00017 1.41070 212 C 11 S Ryd( 5S) 0.00000 22.77926 213 C 11 px Val( 2p) 0.71746 -0.07447 214 C 11 px Ryd( 4p) 0.00219 0.77313 215 C 11 px Ryd( 3p) 0.00043 0.43173 216 C 11 px Ryd( 5p) 0.00015 2.94199 217 C 11 py Val( 2p) 1.08142 -0.10298 218 C 11 py Ryd( 4p) 0.00278 0.75509 219 C 11 py Ryd( 3p) 0.00030 0.48202 220 C 11 py Ryd( 5p) 0.00018 2.83288 221 C 11 pz Val( 2p) 1.19324 -0.10431 222 C 11 pz Ryd( 4p) 0.00166 0.69412 223 C 11 pz Ryd( 3p) 0.00038 0.43523 224 C 11 pz Ryd( 5p) 0.00013 2.86809 225 C 11 dxy Ryd( 3d) 0.00089 2.12331 226 C 11 dxy Ryd( 4d) 0.00021 3.06943 227 C 11 dxz Ryd( 3d) 0.00071 1.77471 228 C 11 dxz Ryd( 4d) 0.00008 2.49429 229 C 11 dyz Ryd( 3d) 0.00144 1.97316 230 C 11 dyz Ryd( 4d) 0.00010 2.90315 231 C 11 dx2y2 Ryd( 3d) 0.00146 2.04536 232 C 11 dx2y2 Ryd( 4d) 0.00014 3.02352 233 C 11 dz2 Ryd( 3d) 0.00169 2.02379 234 C 11 dz2 Ryd( 4d) 0.00012 2.96310 235 C 12 S Cor( 1S) 1.99936 -10.02996 236 C 12 S Val( 2S) 1.09504 -0.26550 237 C 12 S Ryd( 3S) 0.00104 0.77562 238 C 12 S Ryd( 4S) 0.00021 0.88634 239 C 12 S Ryd( 5S) 0.00000 23.14657 240 C 12 px Val( 2p) 1.15743 -0.10115 241 C 12 px Ryd( 4p) 0.00193 0.65138 242 C 12 px Ryd( 3p) 0.00011 0.35972 243 C 12 px Ryd( 5p) 0.00005 3.08317 244 C 12 py Val( 2p) 1.11440 -0.09935 245 C 12 py Ryd( 4p) 0.00096 0.58201 246 C 12 py Ryd( 3p) 0.00022 0.27592 247 C 12 py Ryd( 5p) 0.00010 3.02140 248 C 12 pz Val( 2p) 1.21183 -0.10042 249 C 12 pz Ryd( 4p) 0.00072 0.57190 250 C 12 pz Ryd( 3p) 0.00008 0.27688 251 C 12 pz Ryd( 5p) 0.00002 3.08054 252 C 12 dxy Ryd( 3d) 0.00121 1.93768 253 C 12 dxy Ryd( 4d) 0.00003 2.92361 254 C 12 dxz Ryd( 3d) 0.00028 1.63599 255 C 12 dxz Ryd( 4d) 0.00004 2.65168 256 C 12 dyz Ryd( 3d) 0.00136 1.89016 257 C 12 dyz Ryd( 4d) 0.00004 2.91401 258 C 12 dx2y2 Ryd( 3d) 0.00060 1.80703 259 C 12 dx2y2 Ryd( 4d) 0.00009 2.81763 260 C 12 dz2 Ryd( 3d) 0.00133 1.86488 261 C 12 dz2 Ryd( 4d) 0.00003 2.89697 262 H 13 S Val( 1S) 0.79288 0.02239 263 H 13 S Ryd( 2S) 0.00051 0.71853 264 H 13 S Ryd( 3S) 0.00010 2.03343 265 H 13 px Ryd( 2p) 0.00027 2.79779 266 H 13 py Ryd( 2p) 0.00013 2.08997 267 H 13 pz Ryd( 2p) 0.00010 1.93735 268 H 14 S Val( 1S) 0.79489 0.02942 269 H 14 S Ryd( 2S) 0.00097 0.91415 270 H 14 S Ryd( 3S) 0.00016 1.86581 271 H 14 px Ryd( 2p) 0.00012 2.02875 272 H 14 py Ryd( 2p) 0.00016 2.28833 273 H 14 pz Ryd( 2p) 0.00020 2.51836 274 H 15 S Val( 1S) 0.79491 0.02941 275 H 15 S Ryd( 2S) 0.00097 0.91361 276 H 15 S Ryd( 3S) 0.00016 1.86625 277 H 15 px Ryd( 2p) 0.00012 2.03130 278 H 15 py Ryd( 2p) 0.00016 2.29816 279 H 15 pz Ryd( 2p) 0.00020 2.50597 280 H 16 S Val( 1S) 0.81385 0.01873 281 H 16 S Ryd( 2S) 0.00127 0.69447 282 H 16 S Ryd( 3S) 0.00023 2.20513 283 H 16 px Ryd( 2p) 0.00012 2.27668 284 H 16 py Ryd( 2p) 0.00024 2.40509 285 H 16 pz Ryd( 2p) 0.00022 2.56685 286 H 17 S Val( 1S) 0.81385 0.01873 287 H 17 S Ryd( 2S) 0.00127 0.69424 288 H 17 S Ryd( 3S) 0.00023 2.20605 289 H 17 px Ryd( 2p) 0.00012 2.27992 290 H 17 py Ryd( 2p) 0.00024 2.41474 291 H 17 pz Ryd( 2p) 0.00021 2.55402 292 H 18 S Val( 1S) 0.76505 0.03784 293 H 18 S Ryd( 2S) 0.00138 1.34715 294 H 18 S Ryd( 3S) 0.00020 1.61663 295 H 18 px Ryd( 2p) 0.00018 2.22952 296 H 18 py Ryd( 2p) 0.00018 2.44666 297 H 18 pz Ryd( 2p) 0.00018 2.58342 298 H 19 S Val( 1S) 0.76333 0.03977 299 H 19 S Ryd( 2S) 0.00150 1.38473 300 H 19 S Ryd( 3S) 0.00021 1.60802 301 H 19 px Ryd( 2p) 0.00017 2.23771 302 H 19 py Ryd( 2p) 0.00018 2.46244 303 H 19 pz Ryd( 2p) 0.00018 2.57415 304 O 20 S Cor( 1S) 1.99974 -18.92271 305 O 20 S Val( 2S) 1.62766 -0.87428 306 O 20 S Ryd( 3S) 0.00230 1.49099 307 O 20 S Ryd( 4S) 0.00006 2.11579 308 O 20 S Ryd( 5S) 0.00000 49.29323 309 O 20 px Val( 2p) 1.88714 -0.29797 310 O 20 px Ryd( 3p) 0.00372 0.66229 311 O 20 px Ryd( 4p) 0.00078 1.05038 312 O 20 px Ryd( 5p) 0.00001 5.02279 313 O 20 py Val( 2p) 1.40533 -0.28671 314 O 20 py Ryd( 3p) 0.00259 0.89828 315 O 20 py Ryd( 4p) 0.00071 1.19169 316 O 20 py Ryd( 5p) 0.00002 4.75471 317 O 20 pz Val( 2p) 1.68602 -0.31847 318 O 20 pz Ryd( 3p) 0.00263 0.59536 319 O 20 pz Ryd( 4p) 0.00115 0.97838 320 O 20 pz Ryd( 5p) 0.00008 4.97137 321 O 20 dxy Ryd( 3d) 0.00071 1.88394 322 O 20 dxy Ryd( 4d) 0.00004 6.98942 323 O 20 dxz Ryd( 3d) 0.00279 1.88114 324 O 20 dxz Ryd( 4d) 0.00003 6.97763 325 O 20 dyz Ryd( 3d) 0.00356 2.16107 326 O 20 dyz Ryd( 4d) 0.00005 7.12304 327 O 20 dx2y2 Ryd( 3d) 0.00130 1.92267 328 O 20 dx2y2 Ryd( 4d) 0.00002 6.98511 329 O 20 dz2 Ryd( 3d) 0.00332 1.96816 330 O 20 dz2 Ryd( 4d) 0.00005 7.03398 331 C 21 S Cor( 1S) 1.99922 -10.10210 332 C 21 S Val( 2S) 1.02327 -0.25334 333 C 21 S Ryd( 4S) 0.00162 1.09729 334 C 21 S Ryd( 3S) 0.00020 1.03228 335 C 21 S Ryd( 5S) 0.00001 23.08671 336 C 21 px Val( 2p) 1.14091 -0.10245 337 C 21 px Ryd( 4p) 0.00204 0.97360 338 C 21 px Ryd( 3p) 0.00078 0.50588 339 C 21 px Ryd( 5p) 0.00009 2.64063 340 C 21 py Val( 2p) 0.83257 -0.08338 341 C 21 py Ryd( 4p) 0.00269 0.84334 342 C 21 py Ryd( 3p) 0.00033 0.43698 343 C 21 py Ryd( 5p) 0.00005 2.65281 344 C 21 pz Val( 2p) 1.02908 -0.10464 345 C 21 pz Ryd( 4p) 0.00334 0.94829 346 C 21 pz Ryd( 3p) 0.00027 0.46692 347 C 21 pz Ryd( 5p) 0.00014 2.51468 348 C 21 dxy Ryd( 3d) 0.00209 1.89757 349 C 21 dxy Ryd( 4d) 0.00008 3.04983 350 C 21 dxz Ryd( 3d) 0.00087 1.84084 351 C 21 dxz Ryd( 4d) 0.00014 2.92656 352 C 21 dyz Ryd( 3d) 0.00086 1.89935 353 C 21 dyz Ryd( 4d) 0.00024 3.08444 354 C 21 dx2y2 Ryd( 3d) 0.00188 1.94213 355 C 21 dx2y2 Ryd( 4d) 0.00017 3.10419 356 C 21 dz2 Ryd( 3d) 0.00110 1.96927 357 C 21 dz2 Ryd( 4d) 0.00017 3.06460 358 C 22 S Cor( 1S) 1.99922 -10.10330 359 C 22 S Val( 2S) 1.02300 -0.25489 360 C 22 S Ryd( 4S) 0.00156 1.12832 361 C 22 S Ryd( 3S) 0.00019 0.97423 362 C 22 S Ryd( 5S) 0.00001 23.13957 363 C 22 px Val( 2p) 1.04202 -0.09865 364 C 22 px Ryd( 4p) 0.00152 0.87868 365 C 22 px Ryd( 3p) 0.00068 0.55012 366 C 22 px Ryd( 5p) 0.00008 2.56363 367 C 22 py Val( 2p) 0.91792 -0.09154 368 C 22 py Ryd( 4p) 0.00371 0.92486 369 C 22 py Ryd( 3p) 0.00035 0.59237 370 C 22 py Ryd( 5p) 0.00008 2.58747 371 C 22 pz Val( 2p) 1.04847 -0.10929 372 C 22 pz Ryd( 4p) 0.00348 0.94798 373 C 22 pz Ryd( 3p) 0.00028 0.52711 374 C 22 pz Ryd( 5p) 0.00014 2.46812 375 C 22 dxy Ryd( 3d) 0.00186 2.01003 376 C 22 dxy Ryd( 4d) 0.00015 3.17596 377 C 22 dxz Ryd( 3d) 0.00064 1.83769 378 C 22 dxz Ryd( 4d) 0.00018 2.92803 379 C 22 dyz Ryd( 3d) 0.00114 1.91427 380 C 22 dyz Ryd( 4d) 0.00020 3.06702 381 C 22 dx2y2 Ryd( 3d) 0.00191 1.85325 382 C 22 dx2y2 Ryd( 4d) 0.00011 2.93083 383 C 22 dz2 Ryd( 3d) 0.00118 1.98393 384 C 22 dz2 Ryd( 4d) 0.00014 3.05698 385 O 23 S Cor( 1S) 1.99974 -18.92391 386 O 23 S Val( 2S) 1.62662 -0.88001 387 O 23 S Ryd( 3S) 0.00222 1.47412 388 O 23 S Ryd( 4S) 0.00005 1.95810 389 O 23 S Ryd( 5S) 0.00000 49.31078 390 O 23 px Val( 2p) 1.76831 -0.30137 391 O 23 px Ryd( 3p) 0.00292 0.68307 392 O 23 px Ryd( 4p) 0.00074 1.11750 393 O 23 px Ryd( 5p) 0.00001 4.93532 394 O 23 py Val( 2p) 1.51584 -0.29388 395 O 23 py Ryd( 3p) 0.00334 0.81387 396 O 23 py Ryd( 4p) 0.00083 1.18523 397 O 23 py Ryd( 5p) 0.00001 4.84131 398 O 23 pz Val( 2p) 1.68440 -0.32392 399 O 23 pz Ryd( 3p) 0.00266 0.57960 400 O 23 pz Ryd( 4p) 0.00119 1.00189 401 O 23 pz Ryd( 5p) 0.00008 4.96761 402 O 23 dxy Ryd( 3d) 0.00178 1.97248 403 O 23 dxy Ryd( 4d) 0.00002 7.01088 404 O 23 dxz Ryd( 3d) 0.00285 1.88743 405 O 23 dxz Ryd( 4d) 0.00004 6.98361 406 O 23 dyz Ryd( 3d) 0.00341 2.09126 407 O 23 dyz Ryd( 4d) 0.00004 7.09301 408 O 23 dx2y2 Ryd( 3d) 0.00058 1.84263 409 O 23 dx2y2 Ryd( 4d) 0.00004 6.97024 410 O 23 dz2 Ryd( 3d) 0.00352 1.98757 411 O 23 dz2 Ryd( 4d) 0.00005 7.04110 412 H 24 S Val( 1S) 0.83422 0.00388 413 H 24 S Ryd( 2S) 0.00144 0.76255 414 H 24 S Ryd( 3S) 0.00022 2.15140 415 H 24 px Ryd( 2p) 0.00036 2.91233 416 H 24 py Ryd( 2p) 0.00010 2.21829 417 H 24 pz Ryd( 2p) 0.00015 2.15824 418 H 25 S Val( 1S) 0.80768 0.01061 419 H 25 S Ryd( 2S) 0.00078 0.67170 420 H 25 S Ryd( 3S) 0.00022 2.18770 421 H 25 px Ryd( 2p) 0.00008 2.19153 422 H 25 py Ryd( 2p) 0.00026 2.63540 423 H 25 pz Ryd( 2p) 0.00026 2.46318 424 H 26 S Val( 1S) 0.81503 0.00981 425 H 26 S Ryd( 2S) 0.00106 0.60178 426 H 26 S Ryd( 3S) 0.00024 2.22572 427 H 26 px Ryd( 2p) 0.00023 2.47944 428 H 26 py Ryd( 2p) 0.00013 2.37318 429 H 26 pz Ryd( 2p) 0.00025 2.43243 430 H 27 S Val( 1S) 0.83353 0.00752 431 H 27 S Ryd( 2S) 0.00147 0.82281 432 H 27 S Ryd( 3S) 0.00026 2.09905 433 H 27 px Ryd( 2p) 0.00027 2.55242 434 H 27 py Ryd( 2p) 0.00020 2.56824 435 H 27 pz Ryd( 2p) 0.00015 2.13946 436 H 28 S Val( 1S) 0.77829 0.04536 437 H 28 S Ryd( 2S) 0.00097 0.99904 438 H 28 S Ryd( 3S) 0.00018 1.97859 439 H 28 px Ryd( 2p) 0.00016 2.33341 440 H 28 py Ryd( 2p) 0.00019 2.52493 441 H 28 pz Ryd( 2p) 0.00019 2.62995 442 H 29 S Val( 1S) 0.77901 0.04545 443 H 29 S Ryd( 2S) 0.00093 0.95474 444 H 29 S Ryd( 3S) 0.00017 2.03202 445 H 29 px Ryd( 2p) 0.00017 2.35113 446 H 29 py Ryd( 2p) 0.00020 2.53619 447 H 29 pz Ryd( 2p) 0.00019 2.61538 WARNING: Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 8 Population inversion found on atom O 9 Population inversion found on atom O 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom C 21 Population inversion found on atom C 22 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.47908 1.99917 4.46258 0.01733 6.47908 C 2 -0.41138 1.99910 4.39037 0.02190 6.41138 C 3 0.60930 1.99915 3.35960 0.03195 5.39070 C 4 -0.60075 1.99921 4.58673 0.01482 6.60075 H 5 0.20442 0.00000 0.79381 0.00178 0.79558 H 6 0.21176 0.00000 0.78680 0.00144 0.78824 H 7 0.20782 0.00000 0.79072 0.00146 0.79218 C 8 0.83602 1.99940 3.12564 0.03893 5.16398 O 9 -0.61771 1.99973 6.59013 0.02784 8.61771 O 10 -0.57824 1.99971 6.55327 0.02526 8.57824 C 11 -0.03529 1.99922 4.01645 0.01962 6.03529 C 12 -0.58851 1.99936 4.57870 0.01045 6.58851 H 13 0.20602 0.00000 0.79288 0.00110 0.79398 H 14 0.20349 0.00000 0.79489 0.00161 0.79651 H 15 0.20348 0.00000 0.79491 0.00162 0.79652 H 16 0.18408 0.00000 0.81385 0.00208 0.81592 H 17 0.18408 0.00000 0.81385 0.00208 0.81592 H 18 0.23284 0.00000 0.76505 0.00211 0.76716 H 19 0.23443 0.00000 0.76333 0.00224 0.76557 O 20 -0.63181 1.99974 6.60615 0.02592 8.63181 C 21 -0.04418 1.99922 4.02583 0.01914 6.04418 C 22 -0.05021 1.99922 4.03141 0.01958 6.05021 O 23 -0.62133 1.99974 6.59518 0.02641 8.62133 H 24 0.16351 0.00000 0.83422 0.00227 0.83649 H 25 0.19072 0.00000 0.80768 0.00160 0.80928 H 26 0.18306 0.00000 0.81503 0.00191 0.81694 H 27 0.16413 0.00000 0.83353 0.00234 0.83587 H 28 0.22002 0.00000 0.77829 0.00170 0.77998 H 29 0.21934 0.00000 0.77901 0.00165 0.78066 ======================================================================= * Total * -0.00000 25.99198 75.67990 0.32813 102.00000 Natural Population -------------------------------------------------------- Core 25.99198 ( 99.9691% of 26) Valence 75.67990 ( 99.5788% of 76) Natural Minimal Basis 101.67187 ( 99.6783% of 102) Natural Rydberg Basis 0.32813 ( 0.3217% of 102) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.42)3p( 0.01)3d( 0.01) C 2 [core]2S( 1.02)2p( 3.37)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.87)2p( 2.49)3p( 0.02)3d( 0.01) C 4 [core]2S( 1.09)2p( 3.50)3d( 0.01)4p( 0.01) H 5 1S( 0.79) H 6 1S( 0.79) H 7 1S( 0.79) C 8 [core]2S( 0.77)2p( 2.35)4p( 0.03)4d( 0.01) O 9 [core]2S( 1.70)2p( 4.89)3d( 0.02) O 10 [core]2S( 1.63)2p( 4.93)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 12 [core]2S( 1.10)2p( 3.48) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.81) H 17 1S( 0.81) H 18 1S( 0.77) H 19 1S( 0.76) O 20 [core]2S( 1.63)2p( 4.98)3p( 0.01)3d( 0.01) C 21 [core]2S( 1.02)2p( 3.00)3d( 0.01)4p( 0.01) C 22 [core]2S( 1.02)2p( 3.01)3d( 0.01)4p( 0.01) O 23 [core]2S( 1.63)2p( 4.97)3p( 0.01)3d( 0.01) H 24 1S( 0.83) H 25 1S( 0.81) H 26 1S( 0.82) H 27 1S( 0.83) H 28 1S( 0.78) H 29 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 100.57618 1.42382 13 31 0 7 3 2 0.16 2(2) 1.90 99.73671 2.26329 13 32 0 6 2 2 1.03 3(3) 1.90 100.23097 1.76903 13 31 0 7 3 2 0.16 4(4) 1.90 99.73671 2.26329 13 32 0 6 2 2 1.03 5(5) 1.90 100.23097 1.76903 13 31 0 7 3 2 0.16 6(6) 1.90 99.73671 2.26329 13 32 0 6 2 2 1.03 7(7) 1.90 100.23097 1.76903 13 31 0 7 3 2 0.16 8(8) 1.90 99.73671 2.26329 13 32 0 6 2 2 1.03 9(9) 1.90 100.23097 1.76903 13 31 0 7 3 2 0.16 10(1) 1.80 100.32155 1.67845 13 31 0 7 2 3 0.16 11(2) 1.80 100.32754 1.67246 13 31 0 7 1 2 0.73 12(3) 1.80 100.32155 1.67845 13 31 0 7 2 3 0.16 13(4) 1.80 100.32754 1.67246 13 31 0 7 1 2 0.73 14(5) 1.80 100.32155 1.67845 13 31 0 7 2 3 0.16 15(6) 1.80 100.32754 1.67246 13 31 0 7 1 2 0.73 16(7) 1.80 100.32155 1.67845 13 31 0 7 2 3 0.16 17(8) 1.80 100.32754 1.67246 13 31 0 7 1 2 0.73 18(9) 1.80 100.32155 1.67845 13 31 0 7 2 3 0.16 19(1) 1.70 100.85309 1.14691 13 30 0 8 0 2 0.16 20(2) 1.70 100.85309 1.14691 13 30 0 8 0 2 0.16 21(1) 1.60 100.85309 1.14691 13 30 0 8 0 2 0.16 22(2) 1.60 100.85309 1.14691 13 30 0 8 0 2 0.16 23(1) 1.50 100.85309 1.14691 13 30 0 8 0 2 0.16 24(2) 1.50 100.85309 1.14691 13 30 0 8 0 2 0.16 25(1) 1.70 100.85309 1.14691 13 30 0 8 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 25.99195 ( 99.969% of 26) Valence Lewis 74.86114 ( 98.502% of 76) ================== ============================ Total Lewis 100.85309 ( 98.876% of 102) ----------------------------------------------------- Valence non-Lewis 0.95126 ( 0.933% of 102) Rydberg non-Lewis 0.19564 ( 0.192% of 102) ================== ============================ Total non-Lewis 1.14691 ( 1.124% of 102) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97938) BD ( 1) C 1 - C 2 ( 50.51%) 0.7107* C 1 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.06%) 0.0001 0.5421 0.0146 -0.0040 -0.0003 0.6004 0.0018 -0.0046 -0.0042 0.5871 -0.0050 -0.0052 -0.0005 0.0032 -0.0002 -0.0002 0.0000 0.0171 0.0056 -0.0001 0.0001 0.0001 -0.0000 -0.0051 0.0015 -0.0164 0.0009 ( 49.49%) 0.7035* C 2 s( 27.83%)p 2.59( 72.09%)d 0.00( 0.08%) 0.0001 0.5272 0.0193 -0.0056 -0.0002 -0.6110 0.0070 0.0084 0.0015 -0.5894 -0.0041 0.0047 -0.0029 -0.0009 0.0001 -0.0001 -0.0001 0.0204 0.0062 0.0000 0.0001 0.0000 0.0000 -0.0044 0.0012 -0.0178 0.0015 2. (1.97777) BD ( 1) C 1 - C 8 ( 51.08%) 0.7147* C 1 s( 25.51%)p 2.91( 74.34%)d 0.01( 0.15%) 0.0002 0.5050 0.0078 0.0002 0.0007 -0.7909 0.0096 -0.0006 0.0038 0.3428 0.0117 -0.0022 0.0005 0.0070 -0.0000 -0.0003 -0.0001 -0.0225 -0.0020 -0.0004 -0.0000 0.0002 0.0000 0.0247 -0.0001 -0.0206 0.0011 ( 48.92%) 0.6994* C 8 s( 38.82%)p 1.57( 61.14%)d 0.00( 0.04%) -0.0001 0.6226 0.0238 0.0036 0.0017 0.7365 0.0275 -0.0120 0.0026 -0.2608 0.0034 0.0031 -0.0006 -0.0058 -0.0002 0.0001 -0.0000 -0.0140 0.0029 -0.0001 0.0001 0.0000 -0.0001 0.0113 -0.0038 0.0010 0.0076 3. (1.96281) BD ( 1) C 1 - H 18 ( 61.44%) 0.7839* C 1 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.10%) 0.0001 -0.4744 0.0094 -0.0017 0.0002 -0.0750 0.0001 -0.0001 -0.0004 0.5101 -0.0053 0.0010 0.0001 0.7127 0.0086 0.0012 0.0034 0.0017 0.0006 -0.0045 0.0040 -0.0245 -0.0042 0.0049 0.0041 -0.0165 -0.0027 ( 38.56%) 0.6209* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0020 -0.0001 0.0009 -0.0089 -0.0117 4. (1.96315) BD ( 1) C 1 - H 19 ( 61.54%) 0.7844* C 1 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.10%) 0.0001 -0.4752 0.0092 -0.0019 0.0001 -0.0815 0.0008 -0.0005 -0.0005 0.5252 -0.0053 0.0017 0.0004 -0.7004 -0.0088 -0.0018 -0.0037 0.0018 0.0007 0.0044 -0.0041 0.0248 0.0043 0.0056 0.0041 -0.0156 -0.0024 ( 38.46%) 0.6202* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0000 0.0011 -0.0094 0.0115 5. (1.97588) BD ( 1) C 2 - C 3 ( 49.86%) 0.7061* C 2 s( 28.38%)p 2.52( 71.46%)d 0.01( 0.16%) 0.0003 0.5327 0.0095 -0.0015 0.0003 0.7780 -0.0046 -0.0108 -0.0019 -0.3302 -0.0029 0.0020 -0.0018 -0.0117 0.0011 -0.0002 -0.0000 -0.0253 0.0003 -0.0004 -0.0003 0.0003 0.0000 0.0194 0.0015 -0.0230 0.0042 ( 50.14%) 0.7081* C 3 s( 30.29%)p 2.30( 69.63%)d 0.00( 0.07%) -0.0000 0.5504 -0.0001 0.0006 0.0006 -0.7853 -0.0126 0.0036 0.0007 0.2818 0.0085 -0.0021 0.0010 0.0050 -0.0024 0.0005 0.0002 -0.0094 0.0030 -0.0016 -0.0013 0.0004 0.0000 0.0182 0.0017 -0.0157 -0.0066 6. (1.97000) BD ( 1) C 2 - H 28 ( 60.87%) 0.7802* C 2 s( 21.93%)p 3.56( 77.97%)d 0.00( 0.10%) -0.0002 0.4681 -0.0115 0.0031 -0.0001 -0.0918 0.0101 -0.0010 0.0001 0.5121 -0.0063 0.0049 0.0001 0.7133 0.0118 0.0061 0.0010 -0.0000 -0.0020 0.0014 -0.0027 0.0243 0.0046 -0.0037 -0.0054 0.0176 0.0029 ( 39.13%) 0.6256* H 28 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0008 -0.0108 -0.0122 7. (1.97072) BD ( 1) C 2 - H 29 ( 60.83%) 0.7799* C 2 s( 21.89%)p 3.56( 78.01%)d 0.00( 0.10%) -0.0002 0.4677 -0.0118 0.0036 0.0001 -0.1058 0.0099 -0.0010 0.0001 0.5283 -0.0062 0.0044 -0.0003 -0.6996 -0.0132 -0.0061 -0.0009 0.0001 -0.0022 -0.0012 0.0031 -0.0247 -0.0047 -0.0036 -0.0059 0.0165 0.0025 ( 39.17%) 0.6259* H 29 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0008 0.0001 0.0013 -0.0111 0.0121 8. (1.98338) BD ( 1) C 3 - C 4 ( 50.52%) 0.7108* C 3 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.07%) -0.0000 0.5483 -0.0022 0.0006 0.0006 0.5948 -0.0049 0.0009 0.0007 0.5863 0.0080 -0.0023 0.0008 -0.0318 0.0023 -0.0002 -0.0001 0.0185 -0.0033 -0.0009 -0.0000 -0.0021 -0.0012 0.0014 0.0014 -0.0158 -0.0062 ( 49.48%) 0.7034* C 4 s( 29.64%)p 2.37( 70.19%)d 0.01( 0.17%) 0.0004 0.5444 0.0076 -0.0045 0.0003 -0.5774 -0.0030 0.0113 -0.0005 -0.6056 0.0103 0.0089 -0.0008 0.0381 -0.0007 -0.0002 0.0001 0.0341 -0.0022 -0.0016 -0.0001 -0.0028 0.0004 -0.0029 0.0007 -0.0223 0.0028 9. (1.98707) BD ( 1) C 3 - O 20 ( 31.23%) 0.5588* C 3 s( 19.69%)p 4.07( 80.13%)d 0.01( 0.19%) 0.0000 0.4437 0.0018 -0.0003 -0.0012 0.1054 0.0048 -0.0010 0.0001 -0.5586 -0.0160 0.0055 0.0015 -0.6901 0.0397 0.0001 -0.0006 -0.0065 -0.0012 -0.0072 0.0005 0.0364 -0.0043 -0.0149 -0.0022 0.0108 -0.0086 ( 68.77%) 0.8293* O 20 s( 30.09%)p 2.32( 69.69%)d 0.01( 0.22%) -0.0000 0.5485 -0.0020 -0.0003 -0.0001 -0.1139 0.0040 0.0017 -0.0003 0.5180 -0.0155 -0.0069 0.0002 0.6444 -0.0033 -0.0089 -0.0031 -0.0042 0.0005 -0.0047 -0.0005 0.0287 0.0020 -0.0093 0.0007 0.0349 0.0008 10. (1.98664) BD ( 1) C 3 - O 23 ( 31.21%) 0.5587* C 3 s( 19.93%)p 4.01( 79.89%)d 0.01( 0.19%) 0.0000 0.4464 0.0020 -0.0007 -0.0013 0.1329 0.0139 -0.0026 0.0009 -0.5123 -0.0147 0.0062 0.0016 0.7188 -0.0399 -0.0006 0.0010 -0.0077 -0.0031 0.0091 0.0008 -0.0357 0.0040 -0.0122 -0.0012 0.0149 -0.0086 ( 68.79%) 0.8294* O 23 s( 30.10%)p 2.31( 69.66%)d 0.01( 0.23%) -0.0000 0.5487 -0.0021 -0.0006 -0.0001 -0.1147 0.0047 0.0008 -0.0008 0.5008 -0.0153 -0.0064 -0.0000 -0.6575 0.0052 0.0090 0.0030 -0.0034 0.0013 -0.0013 0.0006 -0.0307 -0.0017 -0.0078 -0.0001 0.0360 0.0009 11. (1.98484) BD ( 1) C 4 - H 5 ( 60.16%) 0.7756* C 4 s( 23.44%)p 3.26( 76.46%)d 0.00( 0.10%) -0.0001 0.4841 -0.0007 0.0008 -0.0005 0.8074 -0.0020 0.0033 0.0000 -0.3328 -0.0181 0.0020 0.0002 0.0408 0.0020 -0.0001 0.0002 -0.0224 -0.0035 0.0019 0.0007 -0.0022 0.0005 0.0110 0.0061 -0.0174 -0.0006 ( 39.84%) 0.6312* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 -0.0148 0.0053 -0.0003 12. (1.98058) BD ( 1) C 4 - H 6 ( 60.45%) 0.7775* C 4 s( 23.41%)p 3.27( 76.48%)d 0.00( 0.11%) -0.0002 0.4838 -0.0025 0.0019 0.0001 -0.0665 -0.0151 0.0010 -0.0005 0.4505 -0.0064 0.0043 -0.0003 -0.7464 -0.0030 -0.0029 -0.0001 -0.0032 -0.0011 0.0111 -0.0024 -0.0211 -0.0044 -0.0027 -0.0026 0.0212 0.0028 ( 39.55%) 0.6289* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0001 0.0006 -0.0073 0.0132 13. (1.98147) BD ( 1) C 4 - H 7 ( 60.29%) 0.7764* C 4 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.11%) -0.0002 0.4843 -0.0029 0.0022 0.0001 -0.0916 -0.0156 0.0010 -0.0003 0.5633 -0.0075 0.0040 -0.0007 0.6620 0.0034 0.0022 0.0000 -0.0055 -0.0013 -0.0116 0.0022 0.0251 0.0045 -0.0059 -0.0035 0.0138 0.0018 ( 39.71%) 0.6302* H 7 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0001 0.0009 -0.0100 -0.0119 14. (1.99605) BD ( 1) C 8 - O 9 ( 34.59%) 0.5881* C 8 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.10%) 0.0001 0.5799 -0.0340 -0.0029 -0.0022 -0.2119 0.0118 0.0029 -0.0022 0.7828 -0.0595 -0.0071 -0.0016 0.0044 -0.0005 -0.0001 0.0000 -0.0144 0.0034 -0.0001 0.0001 0.0003 -0.0002 -0.0232 0.0071 -0.0129 0.0068 ( 65.41%) 0.8088* O 9 s( 41.76%)p 1.38( 57.69%)d 0.01( 0.55%) 0.0000 0.6461 0.0062 -0.0070 -0.0001 0.1694 -0.0031 0.0019 -0.0008 -0.7402 0.0144 -0.0030 0.0028 -0.0074 0.0001 -0.0001 0.0000 -0.0258 -0.0020 -0.0002 -0.0000 0.0010 0.0001 -0.0591 -0.0034 -0.0361 -0.0023 15. (1.99073) BD ( 2) C 8 - O 9 ( 29.61%) 0.5442* C 8 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0010 -0.0000 0.0002 0.0001 0.0052 0.0002 0.0001 -0.0001 -0.0049 -0.0002 -0.0001 0.0002 0.9984 0.0239 0.0224 -0.0155 0.0003 0.0001 -0.0117 -0.0029 0.0400 0.0031 0.0002 0.0000 0.0005 0.0000 ( 70.39%) 0.8390* O 9 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0012 -0.0000 0.0000 -0.0000 0.0059 -0.0001 0.0000 -0.0000 -0.0077 0.0001 -0.0001 0.0000 0.9979 -0.0079 0.0047 -0.0019 -0.0005 -0.0000 0.0136 0.0002 -0.0626 -0.0003 -0.0004 0.0000 -0.0009 -0.0000 16. (1.99203) BD ( 1) C 8 - O 10 ( 30.85%) 0.5554* C 8 s( 27.46%)p 2.64( 72.40%)d 0.00( 0.13%) 0.0000 0.5240 -0.0020 -0.0022 -0.0017 -0.6406 0.0066 0.0026 -0.0044 -0.5589 0.0350 0.0010 -0.0062 0.0000 0.0002 -0.0000 -0.0000 0.0322 -0.0079 0.0001 0.0000 0.0000 0.0000 -0.0008 -0.0013 -0.0149 0.0050 ( 69.15%) 0.8316* O 10 s( 32.50%)p 2.07( 67.24%)d 0.01( 0.25%) -0.0000 0.5701 -0.0055 0.0009 -0.0002 0.5627 -0.0097 -0.0056 -0.0011 0.5963 -0.0039 -0.0027 -0.0029 0.0006 0.0000 0.0000 -0.0000 0.0393 0.0025 0.0001 0.0000 0.0002 0.0000 -0.0175 -0.0011 -0.0260 -0.0007 17. (1.98875) BD ( 1) O 10 - C 11 ( 69.44%) 0.8333* O 10 s( 28.29%)p 2.53( 71.54%)d 0.01( 0.17%) 0.0001 -0.5316 0.0164 -0.0004 -0.0000 0.8064 -0.0143 -0.0118 0.0015 -0.2542 -0.0096 0.0019 0.0026 -0.0061 0.0000 0.0001 0.0000 0.0314 0.0022 0.0005 0.0000 -0.0004 0.0000 -0.0107 -0.0021 0.0240 -0.0005 ( 30.56%) 0.5528* C 11 s( 19.65%)p 4.08( 80.16%)d 0.01( 0.19%) -0.0001 -0.4422 0.0311 -0.0012 0.0010 -0.8633 0.0239 0.0071 -0.0007 0.2342 -0.0252 0.0089 -0.0013 0.0064 -0.0003 0.0000 -0.0000 0.0141 0.0114 0.0005 0.0001 -0.0001 -0.0001 -0.0325 -0.0052 0.0225 0.0034 18. (1.99129) BD ( 1) C 11 - C 12 ( 50.50%) 0.7107* C 11 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) -0.0000 0.5551 -0.0337 -0.0013 0.0002 -0.4703 0.0072 0.0094 0.0007 -0.6845 0.0022 0.0095 -0.0025 -0.0017 -0.0000 0.0000 -0.0000 0.0219 -0.0013 0.0001 -0.0000 0.0001 -0.0000 -0.0139 0.0013 -0.0126 0.0008 ( 49.50%) 0.7035* C 12 s( 29.11%)p 2.43( 70.77%)d 0.00( 0.12%) 0.0003 0.5390 -0.0239 0.0020 -0.0001 0.4849 -0.0073 0.0069 -0.0022 0.6871 -0.0147 0.0116 -0.0018 0.0016 -0.0001 0.0000 0.0000 0.0276 -0.0029 0.0000 0.0000 0.0001 -0.0000 -0.0081 0.0003 -0.0182 0.0030 19. (1.98532) BD ( 1) C 11 - H 16 ( 59.62%) 0.7721* C 11 s( 24.85%)p 3.02( 75.03%)d 0.00( 0.12%) -0.0000 0.4980 0.0228 0.0002 0.0002 -0.1174 0.0021 -0.0050 -0.0006 0.4814 -0.0011 0.0007 -0.0018 0.7102 0.0148 0.0070 0.0018 -0.0009 -0.0015 -0.0072 0.0017 0.0234 0.0014 -0.0116 0.0011 0.0212 -0.0018 ( 40.38%) 0.6354* H 16 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0005 0.0040 -0.0126 -0.0129 20. (1.98532) BD ( 1) C 11 - H 17 ( 59.62%) 0.7722* C 11 s( 24.85%)p 3.02( 75.03%)d 0.00( 0.12%) -0.0000 0.4980 0.0228 0.0002 0.0002 -0.1254 0.0019 -0.0051 -0.0006 0.4904 -0.0009 0.0007 -0.0018 -0.7027 -0.0148 -0.0069 -0.0018 -0.0012 -0.0015 0.0078 -0.0018 -0.0237 -0.0014 -0.0118 0.0011 0.0205 -0.0018 ( 40.38%) 0.6354* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0005 0.0042 -0.0128 0.0127 21. (1.98192) BD ( 1) C 12 - H 13 ( 60.11%) 0.7753* C 12 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) 0.0001 -0.4819 -0.0078 0.0004 -0.0003 0.8472 -0.0002 -0.0057 -0.0005 -0.2207 -0.0143 -0.0001 -0.0011 -0.0062 -0.0001 0.0000 -0.0000 0.0167 0.0001 0.0004 0.0000 -0.0002 0.0000 -0.0187 -0.0032 0.0177 -0.0015 ( 39.89%) 0.6315* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 -0.0164 0.0024 0.0001 22. (1.98802) BD ( 1) C 12 - H 14 ( 60.26%) 0.7763* C 12 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.1464 -0.0079 -0.0016 0.0014 0.4838 -0.0060 -0.0019 0.0003 0.7105 0.0096 -0.0018 0.0018 0.0038 0.0022 0.0098 -0.0011 -0.0229 -0.0016 0.0050 0.0007 -0.0163 -0.0009 ( 39.74%) 0.6304* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0021 -0.0098 -0.0126 23. (1.98802) BD ( 1) C 12 - H 15 ( 60.26%) 0.7763* C 12 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.1544 -0.0080 -0.0016 0.0014 0.4928 -0.0059 -0.0020 0.0003 -0.7026 -0.0095 0.0017 -0.0019 0.0042 0.0022 -0.0101 0.0011 0.0232 0.0016 0.0052 0.0008 -0.0156 -0.0008 ( 39.74%) 0.6304* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0022 -0.0100 0.0124 24. (1.98426) BD ( 1) O 20 - C 21 ( 67.54%) 0.8218* O 20 s( 27.08%)p 2.68( 72.68%)d 0.01( 0.25%) 0.0001 -0.5199 0.0224 -0.0023 0.0001 -0.2194 0.0051 0.0020 -0.0001 0.7895 -0.0246 -0.0039 0.0009 -0.2327 -0.0202 0.0066 0.0022 0.0179 -0.0000 -0.0112 -0.0001 0.0360 0.0012 0.0266 0.0006 -0.0011 0.0025 ( 32.46%) 0.5697* C 21 s( 20.69%)p 3.82( 79.11%)d 0.01( 0.19%) 0.0000 -0.4536 -0.0346 0.0002 0.0011 0.2403 -0.0083 -0.0021 0.0016 -0.7948 0.0269 0.0061 -0.0004 0.3141 -0.0463 -0.0023 0.0002 0.0172 0.0040 -0.0040 -0.0024 0.0083 0.0147 0.0332 0.0025 0.0139 0.0042 25. (1.99236) BD ( 1) C 21 - C 22 ( 49.96%) 0.7068* C 21 s( 28.69%)p 2.48( 71.20%)d 0.00( 0.11%) 0.0003 0.5355 0.0029 -0.0072 -0.0002 0.2721 -0.0128 -0.0022 0.0017 0.0915 0.0239 0.0002 0.0023 0.7929 -0.0013 -0.0107 0.0026 0.0020 0.0016 0.0147 -0.0011 0.0149 -0.0017 -0.0001 0.0022 0.0261 -0.0007 ( 50.04%) 0.7074* C 22 s( 28.64%)p 2.49( 71.25%)d 0.00( 0.11%) 0.0003 0.5351 0.0038 -0.0070 -0.0001 -0.2221 -0.0075 0.0002 -0.0027 -0.1931 0.0299 0.0013 0.0002 -0.7904 0.0002 0.0104 -0.0030 0.0021 0.0017 0.0194 -0.0021 0.0034 0.0010 0.0002 0.0019 0.0271 -0.0011 26. (1.98465) BD ( 1) C 21 - H 26 ( 59.48%) 0.7712* C 21 s( 25.36%)p 2.94( 74.55%)d 0.00( 0.09%) -0.0002 0.5035 -0.0060 0.0045 0.0005 0.6207 0.0163 0.0073 0.0001 -0.3036 -0.0066 -0.0043 0.0001 -0.5174 -0.0000 -0.0017 0.0036 -0.0111 -0.0015 -0.0181 -0.0060 0.0132 -0.0019 0.0164 -0.0011 0.0001 0.0013 ( 40.52%) 0.6366* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0027 -0.0004 -0.0134 0.0094 0.0128 27. (1.98822) BD ( 1) C 21 - H 27 ( 58.92%) 0.7676* C 21 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.11%) -0.0001 0.5028 -0.0144 0.0026 0.0001 -0.6937 -0.0112 -0.0054 -0.0004 -0.5125 -0.0030 -0.0042 -0.0002 -0.0422 0.0112 -0.0008 0.0018 0.0277 0.0014 -0.0052 0.0041 0.0035 -0.0017 0.0102 0.0014 -0.0094 -0.0058 ( 41.08%) 0.6410* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0045 -0.0006 0.0149 0.0123 0.0015 28. (1.98420) BD ( 1) C 22 - O 23 ( 32.48%) 0.5699* C 22 s( 20.56%)p 3.85( 79.25%)d 0.01( 0.19%) -0.0000 0.4523 0.0322 -0.0006 -0.0012 -0.4831 0.0245 0.0013 0.0009 0.6946 -0.0181 -0.0053 0.0019 0.2708 -0.0486 -0.0006 -0.0001 -0.0352 -0.0049 -0.0021 -0.0104 0.0051 0.0110 -0.0122 -0.0007 -0.0156 -0.0044 ( 67.52%) 0.8217* O 23 s( 26.57%)p 2.75( 73.18%)d 0.01( 0.26%) -0.0001 0.5149 -0.0222 0.0018 -0.0001 0.4998 -0.0095 -0.0038 0.0002 -0.6720 0.0217 0.0028 -0.0006 -0.1711 -0.0214 0.0069 0.0020 -0.0340 -0.0009 -0.0248 0.0002 0.0267 0.0010 -0.0068 0.0006 -0.0038 -0.0025 29. (1.98847) BD ( 1) C 22 - H 24 ( 58.91%) 0.7675* C 22 s( 25.38%)p 2.94( 74.51%)d 0.00( 0.11%) -0.0001 0.5035 -0.0174 0.0015 0.0001 0.8301 0.0066 0.0061 0.0000 0.2303 0.0105 0.0007 0.0010 0.0513 -0.0142 0.0012 -0.0024 0.0170 0.0010 0.0000 0.0017 -0.0062 0.0043 0.0242 0.0010 -0.0103 -0.0050 ( 41.09%) 0.6410* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0046 -0.0004 -0.0184 -0.0040 -0.0020 30. (1.98386) BD ( 1) C 22 - H 25 ( 59.74%) 0.7729* C 22 s( 25.43%)p 2.93( 74.48%)d 0.00( 0.09%) 0.0002 -0.5042 0.0025 -0.0055 -0.0005 0.1588 0.0056 0.0006 0.0000 0.6504 0.0200 0.0072 0.0003 -0.5441 -0.0017 -0.0019 0.0037 -0.0139 0.0018 0.0028 0.0049 0.0232 0.0027 0.0120 0.0016 -0.0032 -0.0005 ( 40.26%) 0.6345* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 0.0003 -0.0011 -0.0156 0.0133 31. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 32. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0004 -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. (1.99914) CR ( 1) C 3 s(100.00%) 1.0000 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 0.0000 0.0000 -0.0000 0.0000 34. (1.99920) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0004 -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 35. (1.99940) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 36. (1.99973) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 -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 37. (1.99971) CR ( 1) O 10 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99921) CR ( 1) C 11 s(100.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 39. (1.99936) CR ( 1) C 12 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 0.0000 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 40. (1.99974) CR ( 1) O 20 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 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 41. (1.99922) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 42. (1.99922) CR ( 1) C 22 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 -0.0000 -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 43. (1.99974) CR ( 1) O 23 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -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 44. (1.97846) LP ( 1) O 9 s( 58.19%)p 0.72( 41.70%)d 0.00( 0.11%) -0.0005 0.7628 -0.0031 0.0041 0.0000 -0.1487 0.0006 -0.0006 -0.0008 0.6284 -0.0016 0.0021 0.0040 0.0048 -0.0000 0.0000 0.0000 0.0110 0.0003 0.0001 0.0000 -0.0004 -0.0000 0.0251 0.0001 0.0181 0.0004 45. (1.85395) LP ( 2) O 9 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) -0.0001 0.0037 0.0047 -0.0008 0.0001 0.9724 0.0105 -0.0069 0.0006 0.2256 0.0017 -0.0017 -0.0004 -0.0040 -0.0001 0.0000 -0.0000 -0.0515 0.0021 -0.0005 0.0000 0.0001 -0.0000 0.0251 -0.0014 0.0009 -0.0002 46. (1.96642) LP ( 1) O 10 s( 39.16%)p 1.55( 60.72%)d 0.00( 0.12%) -0.0002 0.6257 0.0127 0.0004 0.0001 0.1722 0.0003 -0.0014 0.0006 -0.7598 -0.0099 -0.0082 -0.0032 -0.0057 -0.0001 -0.0000 -0.0000 0.0102 -0.0010 0.0000 0.0000 -0.0004 0.0000 0.0301 -0.0023 0.0123 0.0003 47. (1.79978) LP ( 2) O 10 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0056 0.0001 0.0001 -0.0000 -0.0062 -0.0000 -0.0000 0.0000 0.9991 0.0058 0.0049 -0.0008 0.0002 -0.0000 0.0049 -0.0010 0.0397 -0.0017 0.0003 -0.0000 0.0004 -0.0000 48. (1.96072) LP ( 1) O 20 s( 42.69%)p 1.34( 57.21%)d 0.00( 0.10%) -0.0001 0.6532 0.0140 -0.0009 0.0001 -0.0292 -0.0000 0.0006 -0.0004 0.2066 0.0025 -0.0004 0.0003 -0.7268 -0.0126 -0.0126 -0.0031 -0.0010 0.0003 -0.0032 0.0001 0.0145 -0.0007 -0.0025 0.0007 -0.0273 0.0010 49. (1.92605) LP ( 2) O 20 s( 0.12%)p99.99( 99.74%)d 1.19( 0.14%) -0.0000 0.0337 -0.0075 -0.0013 0.0000 -0.9676 -0.0086 -0.0002 0.0010 -0.2469 0.0001 0.0008 0.0001 -0.0012 -0.0042 -0.0025 0.0008 0.0070 0.0003 -0.0355 0.0015 -0.0088 0.0003 -0.0058 -0.0002 0.0011 0.0000 50. (1.96142) LP ( 1) O 23 s( 43.05%)p 1.32( 56.85%)d 0.00( 0.10%) -0.0002 0.6560 0.0134 -0.0005 0.0001 -0.3578 -0.0011 0.0017 -0.0010 0.0670 0.0017 0.0002 -0.0000 0.6601 0.0110 0.0106 0.0035 0.0001 0.0005 0.0205 -0.0007 -0.0070 0.0006 -0.0062 0.0004 -0.0227 0.0010 51. (1.91717) LP ( 2) O 23 s( 0.26%)p99.99( 99.59%)d 0.55( 0.14%) 0.0000 0.0512 -0.0034 -0.0011 0.0001 0.7787 0.0050 -0.0012 -0.0009 0.5378 0.0085 0.0026 -0.0005 0.3164 0.0079 0.0067 -0.0012 0.0018 -0.0003 -0.0239 0.0013 -0.0212 0.0010 0.0119 0.0001 -0.0165 0.0005 52. (0.00439) RY*( 1) C 1 s( 3.57%)p25.46( 90.80%)d 1.58( 5.64%) -0.0000 0.0037 0.1879 0.0182 0.0012 -0.0065 -0.9474 -0.0350 0.0154 -0.0037 0.0015 -0.0928 -0.0126 -0.0012 -0.0004 -0.0017 0.0014 0.1537 -0.0774 -0.0178 0.0093 -0.0153 0.0064 0.1471 0.0112 -0.0637 0.0162 53. (0.00283) RY*( 2) C 1 s( 6.49%)p13.55( 87.99%)d 0.85( 5.51%) 0.0000 -0.0081 0.2538 0.0210 0.0003 0.0110 0.0304 0.0413 -0.0264 -0.0037 0.9335 0.0528 -0.0453 -0.0006 -0.0140 0.0015 -0.0003 -0.0444 0.1238 -0.0290 0.0167 -0.0115 0.0099 -0.0286 0.1817 -0.0515 -0.0040 54. (0.00168) RY*( 3) C 1 s( 0.06%)p99.99( 86.61%)d99.99( 13.33%) 0.0000 -0.0002 0.0186 0.0163 0.0016 0.0004 0.0025 -0.0009 -0.0011 0.0001 0.0077 -0.0063 -0.0093 -0.0208 0.9089 -0.1920 0.0504 -0.0148 0.0109 0.0231 -0.1411 -0.2729 -0.1949 -0.0018 0.0012 -0.0009 -0.0071 55. (0.00092) RY*( 4) C 1 s( 52.72%)p 0.24( 12.80%)d 0.65( 34.48%) 0.0000 0.0017 0.7237 0.0590 -0.0037 -0.0160 0.1228 -0.0489 0.0579 -0.0150 -0.2517 -0.2063 -0.0234 0.0004 -0.0143 0.0043 0.0006 0.0983 -0.0790 0.0314 -0.0139 0.0134 -0.0081 -0.4655 0.3312 -0.0323 -0.0062 56. (0.00050) RY*( 5) C 1 s( 1.82%)p 2.07( 3.76%)d51.97( 94.42%) 0.0000 -0.0041 0.1097 0.0780 0.0050 0.0118 0.0411 0.0352 -0.0151 -0.0109 -0.0067 -0.1658 -0.0597 0.0210 0.0054 -0.0330 -0.0395 -0.1413 0.0771 0.6223 -0.3456 0.4781 -0.2637 0.2863 -0.0245 -0.1664 0.0564 57. (0.00035) RY*( 6) C 1 s( 13.46%)p 1.53( 20.65%)d 4.90( 65.89%) 0.0000 -0.0088 0.3608 0.0658 -0.0004 0.0202 0.2167 -0.2162 0.1171 -0.0219 -0.0595 -0.2946 0.0754 -0.0089 -0.0067 0.0406 0.0203 -0.0968 0.0438 -0.2359 0.1463 -0.2050 0.1373 0.6776 -0.1419 -0.1734 0.0185 58. (0.00030) RY*( 7) C 1 s( 4.44%)p 9.33( 41.45%)d12.18( 54.11%) 0.0000 0.0004 0.0921 0.1885 0.0203 0.0187 -0.1030 0.5645 -0.0966 -0.0058 -0.1547 0.1997 -0.1034 -0.0044 -0.0076 0.0281 0.0085 -0.6394 0.0809 -0.1221 0.0715 -0.0891 0.0626 0.0059 0.1175 -0.2568 0.1186 59. (0.00019) RY*( 8) C 1 s( 19.06%)p 2.03( 38.72%)d 2.22( 42.23%) -0.0000 0.0002 0.1498 0.4094 -0.0219 -0.0128 0.0820 0.0686 -0.4614 -0.0094 -0.0353 0.2417 -0.3199 -0.0012 0.0013 0.0239 0.0048 0.4566 0.1387 -0.0060 0.0270 -0.0261 0.0269 -0.0092 -0.3724 -0.2190 0.0751 60. (0.00014) RY*( 9) C 1 s( 9.55%)p 3.80( 36.31%)d 5.67( 54.13%) -0.0000 0.0018 0.2862 0.1045 -0.0522 0.0019 -0.0247 0.1167 0.4680 0.0153 0.0100 0.2760 -0.2274 0.0031 -0.0128 0.0282 0.0260 -0.1129 0.0185 -0.0374 -0.1593 0.0613 -0.0087 0.0119 -0.4431 0.5015 -0.2228 61. (0.00012) RY*(10) C 1 s( 0.73%)p17.99( 13.11%)d99.99( 86.17%) -0.0000 -0.0006 -0.0563 0.0639 -0.0060 -0.0009 -0.0052 0.0992 0.1287 0.0065 0.0347 -0.2139 -0.2267 -0.0070 0.0367 -0.0681 -0.0139 -0.0161 -0.0050 0.4915 0.7586 -0.1515 -0.0245 -0.0487 -0.0787 0.1076 -0.0238 62. (0.00010) RY*(11) C 1 s( 8.55%)p 8.58( 73.31%)d 2.12( 18.14%) 0.0000 0.0023 0.2509 -0.1501 -0.0045 0.0029 -0.0054 -0.1836 -0.0898 -0.0086 -0.0735 0.6572 0.4729 0.0023 0.0106 -0.1685 -0.0431 -0.0294 -0.0024 0.1502 0.3138 0.0980 -0.1729 0.1123 0.0086 -0.0546 -0.0658 63. (0.00006) RY*(12) C 1 s( 11.02%)p 3.92( 43.14%)d 4.16( 45.85%) 64. (0.00004) RY*(13) C 1 s( 10.92%)p 4.32( 47.15%)d 3.84( 41.93%) 65. (0.00003) RY*(14) C 1 s( 0.40%)p99.99( 73.08%)d66.14( 26.52%) 66. (0.00001) RY*(15) C 1 s( 49.12%)p 0.96( 46.94%)d 0.08( 3.94%) 67. (0.00002) RY*(16) C 1 s( 6.82%)p 2.23( 15.21%)d11.43( 77.97%) 68. (0.00001) RY*(17) C 1 s( 0.16%)p63.66( 10.42%)d99.99( 89.42%) 69. (0.00000) RY*(18) C 1 s( 0.03%)p99.99( 35.14%)d99.99( 64.83%) 70. (0.00001) RY*(19) C 1 s( 0.15%)p99.99( 92.31%)d52.00( 7.55%) 71. (0.00001) RY*(20) C 1 s( 2.08%)p12.41( 25.84%)d34.63( 72.08%) 72. (0.00000) RY*(21) C 1 s( 98.06%)p 0.01( 1.33%)d 0.01( 0.61%) 73. (0.00000) RY*(22) C 1 s( 0.77%)p 5.67( 4.39%)d99.99( 94.83%) 74. (0.00442) RY*( 1) C 2 s( 0.18%)p99.99( 96.40%)d19.22( 3.42%) 0.0000 -0.0011 0.0419 0.0045 -0.0004 -0.0023 -0.1116 0.0076 0.0073 0.0036 -0.2012 0.0111 0.0049 -0.0182 0.9536 -0.0031 0.0322 -0.0178 0.0462 0.0026 0.0239 0.0080 0.1734 0.0010 0.0278 -0.0170 0.0015 75. (0.00413) RY*( 2) C 2 s( 1.37%)p70.86( 97.39%)d 0.90( 1.23%) 0.0000 -0.0109 0.1164 0.0076 0.0032 0.0081 0.9690 -0.0632 -0.0285 -0.0049 -0.1115 -0.1007 -0.0046 -0.0020 0.0859 0.0014 0.0023 0.0155 -0.0622 0.0160 -0.0035 0.0021 0.0136 0.0589 0.0602 0.0195 -0.0172 76. (0.00361) RY*( 3) C 2 s( 12.26%)p 6.63( 81.26%)d 0.53( 6.48%) 0.0000 -0.0078 0.3473 0.0436 -0.0046 0.0011 -0.1214 -0.0090 0.0213 0.0100 -0.8656 0.0017 0.0221 0.0044 -0.2174 -0.0090 -0.0113 -0.0133 0.1396 -0.0094 -0.0089 -0.0065 -0.0427 -0.0439 0.1987 -0.0360 -0.0199 77. (0.00105) RY*( 4) C 2 s( 66.47%)p 0.30( 19.78%)d 0.21( 13.75%) 0.0000 -0.0041 0.7913 0.1960 0.0091 -0.0079 -0.0577 -0.1429 -0.0434 0.0320 0.3382 0.2333 -0.0415 0.0001 0.0172 0.0038 0.0158 -0.0134 -0.0989 -0.0800 0.0415 0.0025 0.0308 0.1401 0.0923 -0.2869 0.0895 78. (0.00052) RY*( 5) C 2 s( 4.26%)p 4.96( 21.14%)d17.51( 74.60%) -0.0000 0.0019 0.2048 -0.0133 -0.0223 0.0202 -0.0561 0.3242 -0.2581 -0.0013 -0.0823 -0.1670 0.0289 0.0002 -0.0005 0.0166 0.0185 0.6027 -0.1924 -0.0588 0.0380 -0.0107 0.0264 0.2842 -0.4360 0.2274 -0.1319 79. (0.00046) RY*( 6) C 2 s( 1.38%)p 5.06( 6.96%)d66.63( 91.66%) 0.0000 -0.0049 -0.0634 0.0981 0.0092 -0.0072 0.0072 0.0685 -0.0350 0.0083 -0.0456 0.0932 -0.0391 0.0109 0.0390 -0.1420 -0.1716 -0.0089 0.0775 0.5151 -0.5610 -0.3405 -0.1677 0.2977 -0.1433 -0.2602 0.0978 80. (0.00032) RY*( 7) C 2 s( 8.79%)p 1.58( 13.85%)d 8.80( 77.36%) -0.0000 0.0098 0.2919 -0.0486 0.0151 0.0152 -0.0415 0.0519 0.0222 -0.0096 0.1609 -0.2441 0.0660 0.0102 0.0357 -0.1711 -0.1132 0.0246 -0.1058 0.1096 -0.3046 -0.3303 0.0259 -0.5353 0.2038 0.4396 -0.1613 81. (0.00019) RY*( 8) C 2 s( 16.11%)p 4.35( 70.09%)d 0.86( 13.79%) -0.0000 -0.0011 -0.0632 0.3894 -0.0741 0.0064 0.0539 -0.1655 0.3509 -0.0118 -0.0395 0.2674 0.6877 0.0048 -0.0083 -0.0330 -0.0112 0.1381 0.0277 -0.0994 0.0064 -0.1384 0.0608 -0.1015 -0.2648 0.0664 0.0220 82. (0.00015) RY*( 9) C 2 s( 0.77%)p10.36( 7.94%)d99.99( 91.29%) -0.0000 0.0024 0.0823 0.0287 -0.0082 0.0116 0.0009 0.0808 0.1128 0.0001 0.0468 0.0946 0.1278 -0.0244 0.0339 0.1618 0.0678 0.1927 -0.0442 0.6083 0.0010 0.6422 -0.1981 -0.1981 0.0911 0.0488 -0.0470 83. (0.00012) RY*(10) C 2 s( 3.24%)p12.18( 39.41%)d17.72( 57.35%) 0.0000 0.0004 0.1555 0.0788 -0.0445 -0.0216 -0.0491 -0.2034 -0.3903 -0.0072 -0.0017 -0.3392 0.2631 -0.0046 -0.0018 0.1138 0.0156 -0.5665 0.1207 0.1599 0.0551 0.1149 -0.0509 0.0901 -0.3821 0.1984 -0.0134 84. (0.00010) RY*(11) C 2 s( 1.77%)p28.24( 49.97%)d27.28( 48.26%) 85. (0.00007) RY*(12) C 2 s( 6.78%)p 7.47( 50.65%)d 6.27( 42.56%) 86. (0.00008) RY*(13) C 2 s( 4.93%)p13.91( 68.54%)d 5.39( 26.54%) 87. (0.00005) RY*(14) C 2 s( 7.91%)p 7.17( 56.67%)d 4.48( 35.43%) 88. (0.00005) RY*(15) C 2 s( 0.21%)p99.99( 53.04%)d99.99( 46.75%) 89. (0.00002) RY*(16) C 2 s( 0.03%)p99.99( 10.59%)d99.99( 89.38%) 90. (0.00002) RY*(17) C 2 s( 61.35%)p 0.44( 27.17%)d 0.19( 11.49%) 91. (0.00002) RY*(18) C 2 s( 0.04%)p99.99( 23.52%)d99.99( 76.44%) 92. (0.00000) RY*(19) C 2 s( 0.33%)p99.99( 91.63%)d24.41( 8.04%) 93. (0.00001) RY*(20) C 2 s( 2.38%)p 3.86( 9.19%)d37.13( 88.43%) 94. (0.00000) RY*(21) C 2 s( 96.88%)p 0.03( 2.84%)d 0.00( 0.28%) 95. (0.00000) RY*(22) C 2 s( 2.54%)p 0.96( 2.45%)d37.47( 95.02%) 96. (0.00986) RY*( 1) C 3 s( 0.07%)p99.99( 97.73%)d30.61( 2.20%) 0.0000 0.0002 0.0267 -0.0020 -0.0005 0.0015 0.1996 0.0117 -0.0027 -0.0008 0.1034 -0.0017 -0.0032 -0.0621 -0.9605 -0.0140 0.0041 -0.0338 -0.0143 0.0335 0.0245 -0.1226 -0.0511 0.0337 0.0076 -0.0056 -0.0036 97. (0.00625) RY*( 2) C 3 s( 6.35%)p14.01( 88.92%)d 0.74( 4.73%) -0.0000 0.0024 0.2519 0.0014 -0.0071 0.0039 0.4330 0.0953 0.0070 -0.0146 0.8121 -0.0082 0.0125 0.0114 0.1794 0.0172 0.0113 -0.0848 -0.0470 -0.0144 -0.0057 0.0792 0.0205 0.0702 -0.0680 -0.1339 -0.0587 98. (0.00394) RY*( 3) C 3 s( 5.29%)p16.35( 86.51%)d 1.55( 8.20%) -0.0000 -0.0012 0.2271 -0.0331 -0.0163 0.0100 -0.8380 -0.0259 0.0172 -0.0262 0.3762 -0.0462 0.0585 -0.0056 -0.1113 -0.0314 -0.0242 -0.0135 -0.0281 0.0883 0.0014 -0.0972 -0.0270 -0.0866 -0.0564 -0.2287 -0.0075 99. (0.00161) RY*( 4) C 3 s( 1.70%)p10.05( 17.09%)d47.76( 81.21%) 0.0000 0.0011 0.1133 0.0642 0.0074 0.0137 -0.1543 0.1220 -0.0349 0.0118 -0.0413 0.1488 -0.0115 0.0273 -0.1020 0.3070 0.0353 -0.5120 -0.0120 0.0410 -0.0011 0.6771 0.0433 0.1811 0.0601 0.2228 0.0425 100. (0.00139) RY*( 5) C 3 s( 14.12%)p 1.11( 15.61%)d 4.98( 70.28%) 0.0000 -0.0014 0.3674 0.0758 0.0215 0.0120 0.0005 0.1677 -0.0334 0.0089 -0.1660 0.0203 -0.0552 -0.0216 0.0864 -0.2931 -0.0413 -0.5640 -0.0223 -0.1385 -0.0211 -0.5078 0.0624 0.2978 0.0223 0.1140 -0.0247 101. (0.00120) RY*( 6) C 3 s( 7.14%)p 3.54( 25.24%)d 9.47( 67.62%) -0.0000 -0.0053 0.2494 -0.0940 0.0180 0.0036 0.0313 0.1085 0.0352 -0.0124 -0.2390 -0.3765 -0.0195 0.0148 -0.0491 0.1908 0.0027 0.0777 -0.0667 -0.5799 0.0914 0.1747 -0.0113 0.1119 -0.1535 -0.4799 -0.1553 102. (0.00077) RY*( 7) C 3 s( 28.00%)p 0.83( 23.29%)d 1.74( 48.71%) 0.0000 0.0001 0.5270 0.0480 0.0020 -0.0113 0.0679 -0.2602 0.0300 0.0191 -0.0626 0.3907 0.0296 0.0030 -0.0165 0.0373 0.0032 0.0806 0.1363 -0.3062 0.0910 0.0194 0.0130 -0.5218 0.2606 0.1058 0.0901 103. (0.00072) RY*( 8) C 3 s( 35.34%)p 0.22( 7.66%)d 1.61( 57.00%) 0.0000 -0.0018 0.5937 -0.0112 0.0285 -0.0061 0.0557 -0.0449 0.0392 0.0059 -0.1887 -0.1744 -0.0585 -0.0008 -0.0004 0.0021 -0.0216 0.3528 -0.0215 0.4770 -0.1393 0.1053 -0.0167 0.1633 -0.2139 0.2258 -0.2516 104. (0.00057) RY*( 9) C 3 s( 3.01%)p 2.97( 8.93%)d29.27( 88.07%) 0.0000 0.0031 -0.0777 0.1486 -0.0441 -0.0014 -0.1564 -0.0401 0.0841 -0.0005 0.2000 -0.0789 -0.0941 -0.0003 -0.0181 0.0254 0.0073 0.2578 0.0167 -0.3786 0.4645 -0.0427 0.0733 0.2494 -0.0971 0.5967 -0.1410 105. (0.00036) RY*(10) C 3 s( 5.79%)p 1.53( 8.84%)d14.73( 85.36%) -0.0000 0.0057 0.0139 0.2309 -0.0665 0.0040 -0.0616 -0.0396 0.0244 -0.0109 0.1112 -0.2606 0.0063 0.0037 -0.0240 0.0231 -0.0298 0.1564 0.2568 -0.2603 -0.6745 0.0185 -0.1490 0.1985 0.3263 0.1693 0.2087 106. (0.00031) RY*(11) C 3 s( 3.12%)p 3.95( 12.31%)d27.15( 84.58%) -0.0000 0.0041 0.1105 0.1369 0.0138 0.0052 0.0435 -0.0067 -0.1145 -0.0126 -0.0269 -0.2945 0.1263 -0.0015 0.0338 0.0560 0.0129 0.0411 0.3645 0.2778 0.5020 -0.0099 0.0512 0.1947 0.4953 -0.1970 0.2391 107. (0.00019) RY*(12) C 3 s( 12.50%)p 4.96( 62.03%)d 2.04( 25.47%) -0.0000 -0.0029 0.0201 0.3514 0.0342 0.0012 -0.0529 0.4993 -0.1106 -0.0143 -0.0469 0.5799 -0.1216 0.0019 -0.0086 0.0189 -0.0447 0.3379 0.0932 -0.0180 0.0033 -0.0069 -0.0947 0.2533 -0.0044 -0.2396 -0.0306 108. (0.00014) RY*(13) C 3 s( 0.37%)p 8.19( 3.04%)d99.99( 96.59%) -0.0000 0.0007 -0.0294 0.0461 -0.0270 0.0005 -0.0165 0.0582 -0.0838 -0.0017 0.0078 -0.0105 0.0073 -0.0058 -0.0696 -0.0742 -0.0955 0.0676 0.1990 -0.0223 -0.1551 0.0458 0.9400 -0.0523 -0.0797 -0.0431 -0.0209 109. (0.00011) RY*(14) C 3 s( 8.36%)p 7.77( 64.98%)d 3.19( 26.66%) -0.0000 -0.0007 -0.0439 0.2781 0.0661 0.0070 0.0206 -0.7338 0.1717 -0.0092 -0.0077 0.2220 -0.1757 -0.0004 0.0044 0.0241 0.0219 -0.0822 0.0882 0.0147 -0.0041 0.0078 0.0345 0.3692 -0.1934 -0.2771 0.0082 110. (0.00004) RY*(15) C 3 s( 1.27%)p23.03( 29.35%)d54.44( 69.38%) 111. (0.00002) RY*(16) C 3 s( 62.19%)p 0.18( 11.01%)d 0.43( 26.80%) 112. (0.00001) RY*(17) C 3 s( 3.85%)p18.70( 71.99%)d 6.28( 24.16%) 113. (0.00001) RY*(18) C 3 s( 0.08%)p99.99( 98.69%)d15.19( 1.23%) 114. (0.00000) RY*(19) C 3 s( 97.42%)p 0.01( 1.17%)d 0.01( 1.41%) 115. (0.00000) RY*(20) C 3 s( 0.73%)p99.99( 76.74%)d30.80( 22.53%) 116. (0.00001) RY*(21) C 3 s( 1.32%)p67.10( 88.69%)d 7.56( 9.99%) 117. (0.00001) RY*(22) C 3 s( 2.00%)p 0.34( 0.67%)d48.74( 97.33%) 118. (0.00345) RY*( 1) C 4 s( 0.74%)p99.99( 96.65%)d 3.53( 2.61%) -0.0000 0.0075 0.0585 0.0622 -0.0068 -0.0130 0.7958 0.0585 0.0150 0.0077 -0.5556 0.0504 0.0183 -0.0018 -0.1331 0.0078 -0.0003 -0.0113 -0.0056 -0.0299 0.0046 0.0300 -0.0233 -0.0232 0.1501 -0.0108 -0.0213 119. (0.00180) RY*( 2) C 4 s( 0.12%)p99.99( 91.00%)d74.64( 8.88%) 0.0000 -0.0016 0.0328 0.0101 0.0029 0.0033 -0.1632 -0.0088 -0.0209 -0.0025 0.0180 -0.0368 0.0081 -0.0025 -0.9358 0.0669 0.0305 -0.0064 -0.0107 -0.0328 -0.0451 0.2155 -0.1734 -0.0775 0.0143 -0.0356 0.0388 120. (0.00114) RY*( 3) C 4 s( 28.59%)p 2.35( 67.27%)d 0.14( 4.14%) 0.0000 0.0111 0.5321 0.0512 0.0039 0.0146 0.4077 0.0282 0.0173 0.0164 0.6743 0.2102 0.0433 0.0000 -0.0539 -0.0306 -0.0188 -0.0465 0.0991 -0.0973 0.0411 -0.0655 -0.0176 -0.0571 -0.0531 -0.0868 0.0084 121. (0.00041) RY*( 4) C 4 s( 6.86%)p 2.19( 15.03%)d11.39( 78.11%) 0.0000 -0.0016 -0.0419 0.2573 0.0245 -0.0035 0.0108 -0.2144 0.2344 0.0107 -0.0516 0.1952 -0.0294 -0.0002 -0.0640 -0.0502 -0.0308 0.1567 -0.1086 -0.1497 0.0596 -0.0506 -0.1029 0.7500 -0.3141 -0.2020 0.0610 122. (0.00032) RY*( 5) C 4 s( 0.78%)p11.87( 9.27%)d99.99( 89.95%) 0.0000 0.0020 0.0765 0.0428 -0.0112 0.0081 0.0983 -0.0392 0.0298 0.0192 0.1113 -0.1882 0.0433 -0.0011 0.0427 0.1005 0.1363 0.3013 -0.1948 0.6734 -0.3032 0.2796 0.1558 0.0864 0.0707 -0.3268 0.0595 123. (0.00021) RY*( 6) C 4 s( 10.79%)p 4.99( 53.82%)d 3.28( 35.38%) -0.0000 -0.0091 0.2033 0.2579 0.0027 -0.0135 -0.2061 -0.0867 0.1695 -0.0169 -0.2313 0.6217 0.0973 -0.0013 0.0545 0.0309 0.0746 -0.3773 0.1463 0.2865 -0.1402 0.1890 0.0815 -0.1413 -0.0977 0.1077 0.0699 124. (0.00015) RY*( 7) C 4 s( 14.25%)p 1.65( 23.53%)d 4.37( 62.22%) 0.0000 -0.0094 0.3228 0.1917 -0.0371 0.0097 -0.2124 0.0545 0.1945 0.0116 -0.1827 -0.0458 0.2465 -0.0188 0.1233 0.1890 -0.0406 0.2769 -0.2031 -0.3967 0.2536 0.2125 0.1496 -0.2431 0.1588 -0.3170 0.1743 125. (0.00011) RY*( 8) C 4 s( 3.50%)p 6.62( 23.18%)d20.93( 73.31%) 0.0000 -0.0050 0.1663 0.0855 -0.0064 0.0037 -0.1266 -0.0977 0.1637 0.0088 -0.1259 0.0229 0.1082 0.0287 -0.1562 -0.3241 -0.1450 0.1584 -0.1272 0.1701 -0.1756 -0.7534 0.0168 -0.1588 0.1644 -0.0764 0.0781 126. (0.00008) RY*( 9) C 4 s( 23.32%)p 2.76( 64.43%)d 0.53( 12.25%) 127. (0.00006) RY*(10) C 4 s( 23.65%)p 2.27( 53.64%)d 0.96( 22.71%) 128. (0.00001) RY*(11) C 4 s( 28.42%)p 2.19( 62.35%)d 0.32( 9.23%) 129. (0.00001) RY*(12) C 4 s( 0.03%)p99.99( 95.51%)d99.99( 4.46%) 130. (0.00000) RY*(13) C 4 s( 25.59%)p 2.70( 68.98%)d 0.21( 5.43%) 131. (0.00000) RY*(14) C 4 s( 0.15%)p30.73( 4.70%)d99.99( 95.15%) 132. (0.00000) RY*(15) C 4 s( 0.52%)p15.41( 8.03%)d99.99( 91.45%) 133. (0.00001) RY*(16) C 4 s( 2.00%)p 2.23( 4.45%)d46.80( 93.55%) 134. (0.00000) RY*(17) C 4 s( 98.10%)p 0.02( 1.66%)d 0.00( 0.24%) 135. (0.00001) RY*(18) C 4 s( 0.59%)p 9.18( 5.45%)d99.99( 93.95%) 136. (0.00000) RY*(19) C 4 s( 0.12%)p99.99( 82.40%)d99.99( 17.48%) 137. (0.00000) RY*(20) C 4 s( 31.20%)p 2.11( 65.80%)d 0.10( 3.00%) 138. (0.00000) RY*(21) C 4 s( 0.04%)p20.72( 0.93%)d99.99( 99.02%) 139. (0.00000) RY*(22) C 4 s( 0.67%)p 3.46( 2.33%)d99.99( 97.00%) 140. (0.00114) RY*( 1) H 5 s( 98.56%)p 0.01( 1.44%) -0.0025 0.9928 -0.0031 -0.1168 0.0272 -0.0028 141. (0.00015) RY*( 2) H 5 s( 86.01%)p 0.16( 13.99%) 0.0029 0.0227 0.9271 0.0926 -0.3072 0.1923 142. (0.00012) RY*( 3) H 5 s( 3.16%)p30.60( 96.84%) 0.0052 0.0537 0.1695 0.6261 0.7548 0.0809 143. (0.00012) RY*( 4) H 5 s( 3.32%)p29.12( 96.68%) 0.0015 0.0116 0.1818 0.1102 -0.0284 -0.9767 144. (0.00003) RY*( 5) H 5 s( 8.97%)p10.15( 91.03%) 145. (0.00086) RY*( 1) H 6 s( 95.49%)p 0.05( 4.51%) -0.0030 0.9772 -0.0019 -0.0698 -0.1716 0.1040 146. (0.00015) RY*( 2) H 6 s( 66.59%)p 0.50( 33.41%) 0.0013 -0.0382 0.8152 -0.5633 -0.0651 -0.1119 147. (0.00011) RY*( 3) H 6 s( 30.31%)p 2.30( 69.69%) 0.0029 0.1001 0.5414 0.8024 0.1173 -0.1980 148. (0.00011) RY*( 4) H 6 s( 1.67%)p58.74( 98.33%) -0.0009 0.0853 0.0973 -0.0670 0.8343 0.5317 149. (0.00003) RY*( 5) H 6 s( 5.96%)p15.79( 94.04%) 150. (0.00086) RY*( 1) H 7 s( 96.40%)p 0.04( 3.60%) -0.0031 0.9818 -0.0008 -0.0611 -0.1526 -0.0948 151. (0.00016) RY*( 2) H 7 s( 53.62%)p 0.87( 46.38%) 0.0006 -0.0520 0.7304 -0.6383 -0.1794 0.1559 152. (0.00011) RY*( 3) H 7 s( 43.26%)p 1.31( 56.74%) 0.0040 0.1071 0.6489 0.6473 0.3770 0.0792 153. (0.00010) RY*( 4) H 7 s( 0.08%)p99.99( 99.92%) 154. (0.00003) RY*( 5) H 7 s( 6.67%)p14.00( 93.33%) 155. (0.01908) RY*( 1) C 8 s( 8.12%)p11.29( 91.66%)d 0.03( 0.22%) 0.0000 0.0165 0.2835 -0.0200 -0.0120 0.0018 -0.0427 0.0231 -0.0149 0.0742 0.9528 -0.0109 0.0238 0.0004 0.0058 0.0001 0.0004 0.0400 -0.0107 -0.0000 -0.0002 0.0000 0.0001 0.0021 -0.0111 -0.0110 -0.0168 156. (0.00518) RY*( 2) C 8 s( 7.14%)p10.64( 75.92%)d 2.37( 16.95%) -0.0000 0.0242 0.2619 0.0465 0.0024 -0.0099 -0.8605 -0.0932 -0.0174 -0.0086 -0.0958 0.0011 0.0194 -0.0001 0.0038 0.0017 -0.0001 -0.4013 0.0468 -0.0014 0.0013 0.0025 0.0006 0.0330 -0.0400 0.0535 0.0255 157. (0.00256) RY*( 3) C 8 s( 0.00%)p 1.00( 10.73%)d 8.32( 89.27%) -0.0000 -0.0001 0.0004 0.0010 0.0012 -0.0005 0.0032 -0.0025 -0.0025 0.0004 0.0005 -0.0014 0.0027 -0.0393 -0.0807 0.2912 -0.1200 0.0015 0.0007 0.2611 0.0797 0.8886 0.1686 0.0114 0.0021 0.0070 0.0003 158. (0.00238) RY*( 4) C 8 s( 3.77%)p 5.30( 19.97%)d20.24( 76.26%) 0.0000 0.0057 0.1810 -0.0655 -0.0242 0.0297 -0.3312 0.2396 0.1227 0.0062 -0.1067 0.0673 0.0259 -0.0003 0.0002 0.0009 -0.0013 0.7208 -0.0670 0.0080 -0.0004 0.0050 0.0017 -0.4728 0.0073 -0.1155 -0.0399 159. (0.00098) RY*( 5) C 8 s( 0.02%)p99.99( 57.73%)d99.99( 42.25%) 0.0000 0.0007 0.0134 -0.0076 0.0001 -0.0005 -0.0021 -0.0088 -0.0107 0.0021 -0.0107 0.0236 0.0253 -0.0353 0.7275 -0.0889 -0.1931 0.0329 0.0033 -0.5947 -0.0742 0.2377 0.0553 0.0510 0.0008 0.0019 -0.0081 160. (0.00090) RY*( 6) C 8 s( 1.42%)p10.88( 15.47%)d58.47( 83.11%) -0.0000 -0.0110 -0.0275 0.1151 0.0100 -0.0010 0.1443 -0.0324 0.0501 -0.0248 0.0456 -0.2457 -0.2540 -0.0027 0.0499 -0.0039 -0.0141 -0.3828 -0.0351 -0.0393 -0.0058 0.0258 -0.0004 -0.8056 0.0267 0.0951 0.1494 161. (0.00068) RY*( 7) C 8 s( 75.36%)p 0.31( 23.41%)d 0.02( 1.23%) -0.0000 -0.0076 0.8556 -0.1460 -0.0146 -0.0289 0.3013 -0.1603 -0.1848 0.0119 -0.2444 -0.1503 0.0022 0.0008 -0.0118 0.0027 0.0029 0.0163 0.0030 0.0091 0.0006 -0.0073 -0.0021 0.0421 -0.0028 0.0675 0.0746 162. (0.00030) RY*( 8) C 8 s( 19.47%)p 3.03( 58.91%)d 1.11( 21.62%) 0.0000 -0.0023 -0.0768 0.4340 -0.0212 -0.0008 -0.0310 -0.6611 -0.2305 0.0089 0.0383 0.2475 0.1869 0.0007 0.0094 -0.0091 -0.0021 0.2576 0.0010 0.0324 0.0186 -0.0115 -0.0006 -0.1032 0.0911 0.1927 0.3037 163. (0.00019) RY*( 9) C 8 s( 0.07%)p99.99( 60.12%)d99.99( 39.82%) 0.0000 0.0001 -0.0047 0.0243 0.0082 0.0001 -0.0058 -0.0096 -0.0176 0.0005 0.0029 -0.0080 0.0012 -0.0109 -0.2901 0.6931 0.1898 0.0179 0.0001 -0.4914 -0.3874 -0.0368 -0.0667 0.0016 0.0004 0.0147 0.0168 164. (0.00011) RY*(10) C 8 s( 16.50%)p 2.58( 42.51%)d 2.49( 41.00%) -0.0000 0.0026 0.1072 0.3870 -0.0607 -0.0065 0.0424 0.6195 -0.0442 0.0027 -0.0196 0.1815 -0.0452 0.0004 -0.0233 -0.0399 0.0042 -0.0125 0.1875 -0.0209 0.0137 0.0161 -0.0150 0.1193 0.0632 0.3506 0.4820 165. (0.00010) RY*(11) C 8 s( 46.24%)p 0.48( 22.35%)d 0.68( 31.41%) 166. (0.00006) RY*(12) C 8 s( 0.21%)p99.99( 65.69%)d99.99( 34.10%) 167. (0.00004) RY*(13) C 8 s( 7.08%)p 9.70( 68.67%)d 3.42( 24.25%) 168. (0.00001) RY*(14) C 8 s( 0.19%)p31.08( 5.99%)d99.99( 93.82%) 169. (0.00001) RY*(15) C 8 s( 73.45%)p 0.01( 0.88%)d 0.35( 25.66%) 170. (0.00001) RY*(16) C 8 s( 0.01%)p99.99( 6.53%)d99.99( 93.45%) 171. (0.00001) RY*(17) C 8 s( 9.87%)p 7.93( 78.24%)d 1.21( 11.89%) 172. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 2.38%)d40.94( 97.61%) 173. (0.00001) RY*(19) C 8 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 174. (0.00000) RY*(20) C 8 s( 1.25%)p 0.25( 0.32%)d78.69( 98.43%) 175. (0.00000) RY*(21) C 8 s( 2.70%)p35.02( 94.59%)d 1.00( 2.71%) 176. (0.00001) RY*(22) C 8 s( 27.09%)p 0.06( 1.66%)d 2.63( 71.24%) 177. (0.00241) RY*( 1) O 9 s( 8.98%)p 9.86( 88.52%)d 0.28( 2.50%) -0.0000 0.0008 0.2993 0.0123 0.0007 -0.0139 0.9317 0.0291 0.0030 -0.0048 0.1078 -0.0558 -0.0341 0.0001 -0.0096 -0.0013 -0.0001 -0.0353 0.1214 -0.0003 0.0012 0.0004 -0.0007 0.0457 -0.0806 0.0155 -0.0141 178. (0.00150) RY*( 2) O 9 s( 0.00%)p 1.00( 96.05%)d 0.04( 3.95%) -0.0000 0.0000 -0.0000 0.0006 -0.0000 -0.0000 0.0106 0.0028 -0.0006 -0.0000 -0.0056 -0.0009 -0.0004 -0.0002 0.9698 0.1402 -0.0118 -0.0018 0.0021 0.0921 -0.0483 -0.0959 0.1394 -0.0000 0.0004 -0.0014 0.0018 179. (0.00052) RY*( 3) O 9 s( 29.10%)p 2.34( 68.24%)d 0.09( 2.66%) -0.0000 -0.0034 0.4576 0.2857 -0.0036 0.0048 -0.2515 0.2731 0.0100 0.0038 0.7144 -0.0939 -0.1589 0.0000 0.0065 -0.0032 -0.0009 0.1297 -0.0222 -0.0021 0.0005 -0.0017 0.0005 0.0925 -0.0203 -0.0157 0.0054 180. (0.00029) RY*( 4) O 9 s( 48.10%)p 0.78( 37.48%)d 0.30( 14.41%) -0.0000 -0.0026 0.6896 0.0740 0.0010 -0.0206 -0.1968 -0.0010 -0.0077 0.0134 -0.5129 -0.2681 -0.0213 0.0002 0.0003 -0.0079 0.0011 -0.3450 0.0352 -0.0135 0.0028 0.0008 0.0019 -0.0599 -0.0476 -0.1332 0.0057 181. (0.00018) RY*( 5) O 9 s( 6.25%)p 2.40( 15.03%)d12.59( 78.71%) -0.0000 0.0068 -0.1744 0.1789 -0.0079 -0.0354 -0.0357 0.2419 -0.0899 -0.0333 0.0078 0.2827 -0.0055 -0.0001 -0.0030 0.0086 -0.0006 -0.5798 0.2988 0.0049 0.0003 0.0015 -0.0036 0.5917 -0.0927 0.0056 0.0539 182. (0.00014) RY*( 6) O 9 s( 0.02%)p99.99( 6.04%)d99.99( 93.95%) 0.0000 0.0007 -0.0067 0.0112 -0.0003 0.0006 0.0031 -0.0044 0.0014 -0.0022 -0.0068 0.0039 -0.0066 0.0097 0.0737 0.2286 -0.0493 0.0194 -0.0001 -0.9384 0.2260 -0.0377 -0.0741 0.0183 0.0010 0.0117 -0.0004 183. (0.00013) RY*( 7) O 9 s( 4.46%)p 6.13( 27.33%)d15.29( 68.21%) 0.0000 0.0227 0.0402 0.2058 0.0118 0.0248 0.0006 -0.1338 0.1011 -0.0602 -0.3208 -0.1198 -0.3514 -0.0009 -0.0029 -0.0146 -0.0000 0.5174 -0.0495 0.0273 -0.0065 -0.0108 0.0040 0.6065 0.0219 0.2038 0.0326 184. (0.00007) RY*( 8) O 9 s( 3.77%)p21.51( 81.00%)d 4.05( 15.23%) 185. (0.00003) RY*( 9) O 9 s( 0.07%)p99.99( 73.37%)d99.99( 26.56%) 186. (0.00003) RY*(10) O 9 s( 11.47%)p 7.46( 85.57%)d 0.26( 2.96%) 187. (0.00003) RY*(11) O 9 s( 9.10%)p 1.76( 16.00%)d 8.23( 74.90%) 188. (0.00000) RY*(12) O 9 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 189. (0.00000) RY*(13) O 9 s( 99.84%)p 0.00( 0.11%)d 0.00( 0.04%) 190. (0.00000) RY*(14) O 9 s( 0.01%)p 1.00( 1.42%)d69.44( 98.57%) 191. (0.00000) RY*(15) O 9 s( 5.46%)p14.29( 77.99%)d 3.03( 16.56%) 192. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 193. (0.00000) RY*(17) O 9 s( 0.00%)p 1.00( 13.46%)d 6.43( 86.54%) 194. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 195. (0.00000) RY*(19) O 9 s( 0.56%)p99.99( 97.30%)d 3.81( 2.13%) 196. (0.00000) RY*(20) O 9 s( 0.12%)p 6.35( 0.74%)d99.99( 99.14%) 197. (0.00000) RY*(21) O 9 s( 72.34%)p 0.04( 3.14%)d 0.34( 24.52%) 198. (0.00000) RY*(22) O 9 s( 0.40%)p 2.86( 1.13%)d99.99( 98.47%) 199. (0.00484) RY*( 1) O 10 s( 33.55%)p 1.84( 61.86%)d 0.14( 4.59%) 0.0000 0.0056 0.5792 -0.0042 0.0025 -0.0168 -0.1777 -0.1255 0.0169 0.0153 -0.7534 0.0380 -0.0358 0.0002 -0.0036 0.0014 -0.0004 -0.1216 -0.0581 0.0009 0.0000 0.0007 0.0006 -0.1254 -0.0626 0.0897 0.0071 200. (0.00270) RY*( 2) O 10 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 0.0000 0.0000 0.0016 0.0006 0.0000 -0.0001 -0.0070 0.0004 0.0002 0.0000 0.0078 -0.0009 -0.0003 -0.0022 -0.9089 0.3610 -0.0057 0.0018 0.0003 -0.1248 -0.0326 0.1615 0.0279 -0.0002 0.0004 0.0029 0.0006 201. (0.00157) RY*( 3) O 10 s( 15.52%)p 5.31( 82.42%)d 0.13( 2.06%) 0.0000 0.0051 0.3880 0.0680 -0.0031 -0.0115 -0.6873 -0.2616 0.0658 0.0005 0.4991 0.1667 -0.0444 0.0001 0.0093 -0.0015 -0.0006 -0.0205 -0.0445 -0.0013 -0.0003 -0.0010 -0.0002 0.0444 0.1154 -0.0535 -0.0084 202. (0.00103) RY*( 4) O 10 s( 34.13%)p 1.45( 49.52%)d 0.48( 16.36%) 0.0000 -0.0057 0.5550 -0.1816 -0.0146 -0.0034 0.5941 -0.1943 -0.0709 0.0151 0.2547 0.0941 -0.1595 0.0001 -0.0028 -0.0031 -0.0001 0.2366 -0.1303 -0.0006 -0.0005 -0.0017 0.0004 0.2939 -0.0549 -0.0320 0.0139 203. (0.00069) RY*( 5) O 10 s( 17.19%)p 4.06( 69.81%)d 0.76( 13.01%) -0.0000 -0.0114 0.2903 0.2955 -0.0119 0.0102 -0.0464 0.4605 0.1779 0.0114 0.0638 -0.6643 0.0810 -0.0001 0.0010 -0.0038 -0.0001 -0.0731 -0.0282 -0.0018 -0.0015 0.0031 -0.0004 0.3048 0.0086 -0.1757 -0.0079 204. (0.00052) RY*( 6) O 10 s( 4.74%)p16.19( 76.80%)d 3.89( 18.46%) -0.0000 0.0100 0.1804 -0.1209 0.0130 0.0301 0.0544 0.6654 0.0089 0.0067 0.1025 0.5531 0.0690 -0.0001 -0.0020 -0.0064 0.0009 -0.4176 0.0310 -0.0038 0.0004 0.0016 -0.0007 0.0527 0.0315 0.0739 0.0030 205. (0.00027) RY*( 7) O 10 s( 0.03%)p99.99( 83.56%)d99.99( 16.41%) -0.0000 0.0004 0.0038 0.0159 0.0006 0.0000 0.0088 -0.0110 0.0095 -0.0006 0.0060 -0.0026 0.0075 0.0003 -0.2821 -0.8683 0.0410 -0.0028 0.0064 -0.2892 0.2143 0.1804 -0.0359 -0.0246 0.0048 0.0055 -0.0041 206. (0.00020) RY*( 8) O 10 s( 14.03%)p 2.42( 33.91%)d 3.71( 52.06%) -0.0000 0.0153 0.1817 0.3270 0.0114 0.0142 0.3512 -0.2328 0.2343 -0.0108 0.2186 -0.0779 0.2271 -0.0001 0.0089 0.0291 -0.0017 -0.3907 0.1955 0.0125 -0.0101 -0.0024 -0.0006 -0.5600 0.1130 0.0282 -0.0487 207. (0.00009) RY*( 9) O 10 s( 12.77%)p 1.79( 22.89%)d 5.04( 64.34%) 208. (0.00007) RY*(10) O 10 s( 0.00%)p 1.00( 1.47%)d67.20( 98.53%) 209. (0.00005) RY*(11) O 10 s( 0.03%)p99.99( 5.54%)d99.99( 94.43%) 210. (0.00004) RY*(12) O 10 s( 24.72%)p 1.40( 34.50%)d 1.65( 40.78%) 211. (0.00004) RY*(13) O 10 s( 2.96%)p 8.61( 25.46%)d24.19( 71.58%) 212. (0.00000) RY*(14) O 10 s( 0.99%)p 0.81( 0.80%)d99.46( 98.21%) 213. (0.00000) RY*(15) O 10 s( 99.74%)p 0.00( 0.09%)d 0.00( 0.18%) 214. (0.00000) RY*(16) O 10 s( 12.46%)p 6.60( 82.25%)d 0.43( 5.30%) 215. (0.00000) RY*(17) O 10 s( 0.00%)p 1.00( 14.40%)d 5.94( 85.60%) 216. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 1.18%)d83.44( 98.82%) 217. (0.00000) RY*(19) O 10 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) 218. (0.00000) RY*(20) O 10 s( 0.05%)p99.99( 8.77%)d99.99( 91.18%) 219. (0.00001) RY*(21) O 10 s( 26.79%)p 1.88( 50.43%)d 0.85( 22.77%) 220. (0.00000) RY*(22) O 10 s( 0.36%)p 2.78( 1.01%)d99.99( 98.63%) 221. (0.00398) RY*( 1) C 11 s( 28.66%)p 2.27( 65.06%)d 0.22( 6.28%) -0.0000 0.0005 0.5338 -0.0414 -0.0012 0.0199 0.6042 -0.0516 -0.0645 -0.0320 0.5224 0.0588 -0.0294 -0.0003 0.0005 0.0009 0.0005 -0.1025 -0.0397 0.0015 -0.0005 0.0011 0.0001 -0.2044 0.0140 0.0937 -0.0013 222. (0.00196) RY*( 2) C 11 s( 28.15%)p 2.06( 57.87%)d 0.50( 13.98%) -0.0000 0.0142 0.5253 0.0715 -0.0166 0.0242 0.0599 -0.1357 -0.0372 -0.0454 -0.7146 0.0862 0.1859 -0.0003 -0.0069 0.0007 0.0007 -0.2622 0.1199 0.0013 -0.0011 -0.0010 0.0003 -0.0445 0.0237 0.1814 -0.1457 223. (0.00182) RY*( 3) C 11 s( 0.00%)p 1.00( 74.22%)d 0.35( 25.78%) -0.0000 0.0000 0.0008 -0.0002 -0.0001 -0.0002 0.0047 0.0001 0.0014 0.0001 -0.0074 -0.0009 -0.0011 -0.0339 0.8018 0.1804 0.2561 0.0032 0.0013 -0.3207 0.0768 0.3192 0.2171 0.0006 0.0021 0.0065 0.0016 224. (0.00110) RY*( 4) C 11 s( 7.91%)p 6.39( 50.57%)d 5.25( 41.52%) -0.0000 -0.0058 0.2666 0.0872 0.0192 0.0002 -0.5836 0.1876 -0.0018 -0.0261 0.2663 -0.1633 0.1777 -0.0002 0.0058 -0.0020 0.0012 0.0056 -0.2141 0.0054 -0.0015 -0.0026 0.0057 -0.2693 -0.2794 0.4173 -0.2111 225. (0.00076) RY*( 5) C 11 s( 2.92%)p14.33( 41.90%)d18.87( 55.18%) 0.0000 0.0028 0.1630 -0.0516 0.0005 -0.0463 -0.1966 -0.4527 0.2634 -0.0075 0.2632 -0.1777 0.0543 0.0002 -0.0000 0.0043 -0.0015 -0.3639 0.0798 -0.0113 -0.0000 -0.0019 0.0012 0.6313 -0.0880 -0.0583 -0.0555 226. (0.00069) RY*( 6) C 11 s( 0.00%)p 1.00( 40.59%)d 1.46( 59.41%) 0.0000 0.0000 0.0010 -0.0001 -0.0000 -0.0003 0.0007 -0.0050 0.0016 -0.0001 -0.0007 0.0023 -0.0000 0.0030 0.3888 -0.5045 0.0100 -0.0073 -0.0003 0.7528 0.1541 0.0454 -0.0370 0.0088 0.0004 -0.0075 -0.0022 227. (0.00033) RY*( 7) C 11 s( 39.15%)p 1.12( 43.66%)d 0.44( 17.20%) -0.0000 -0.0020 0.0245 0.6252 -0.0069 0.0041 -0.0219 -0.2261 0.4495 0.0066 0.0821 0.1425 0.3947 0.0000 0.0007 0.0023 0.0001 0.1989 0.0225 0.0006 0.0005 0.0031 -0.0025 -0.2222 0.1144 -0.2327 0.1235 228. (0.00016) RY*( 8) C 11 s( 0.01%)p 1.00( 34.04%)d 1.94( 65.95%) -0.0000 0.0001 0.0072 -0.0033 -0.0004 -0.0001 -0.0030 0.0059 -0.0001 -0.0000 -0.0004 -0.0126 0.0008 -0.0110 -0.0232 0.5716 0.1135 0.0063 0.0044 0.4687 -0.5201 0.3662 -0.1871 0.0074 0.0010 -0.0051 0.0067 229. (0.00015) RY*( 9) C 11 s( 20.92%)p 1.42( 29.80%)d 2.36( 49.28%) -0.0000 0.0033 0.3739 -0.2631 -0.0120 0.0064 -0.0963 -0.0394 -0.0284 -0.0079 -0.0600 -0.5204 0.1081 0.0001 0.0006 -0.0124 -0.0009 0.5949 0.0935 -0.0054 0.0092 -0.0082 -0.0014 0.0729 0.2589 -0.1624 0.1769 230. (0.00008) RY*(10) C 11 s( 18.44%)p 3.09( 57.01%)d 1.33( 24.55%) 231. (0.00004) RY*(11) C 11 s( 4.70%)p12.07( 56.66%)d 8.23( 38.64%) 232. (0.00001) RY*(12) C 11 s( 4.07%)p14.56( 59.30%)d 9.00( 36.63%) 233. (0.00000) RY*(13) C 11 s( 24.75%)p 2.72( 67.27%)d 0.32( 7.98%) 234. (0.00000) RY*(14) C 11 s( 0.65%)p 4.42( 2.88%)d99.99( 96.47%) 235. (0.00001) RY*(15) C 11 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 236. (0.00001) RY*(16) C 11 s( 0.00%)p 1.00( 29.70%)d 2.37( 70.30%) 237. (0.00000) RY*(17) C 11 s( 96.70%)p 0.03( 2.97%)d 0.00( 0.33%) 238. (0.00001) RY*(18) C 11 s( 0.00%)p 1.00( 3.38%)d28.57( 96.62%) 239. (0.00000) RY*(19) C 11 s( 21.06%)p 2.13( 44.91%)d 1.62( 34.02%) 240. (0.00000) RY*(20) C 11 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 241. (0.00000) RY*(21) C 11 s( 0.98%)p16.31( 15.91%)d85.22( 83.12%) 242. (0.00000) RY*(22) C 11 s( 0.65%)p 7.51( 4.90%)d99.99( 94.45%) 243. (0.00226) RY*( 1) C 12 s( 10.06%)p 8.57( 86.21%)d 0.37( 3.72%) -0.0000 -0.0005 0.3172 0.0036 -0.0007 0.0039 0.8772 0.0229 -0.0402 0.0159 -0.2643 -0.1350 -0.0454 0.0001 -0.0068 -0.0013 -0.0001 -0.0542 0.0109 -0.0006 0.0017 0.0004 0.0004 0.0213 -0.1729 -0.0164 0.0595 244. (0.00070) RY*( 2) C 12 s( 0.00%)p 1.00( 79.46%)d 0.26( 20.54%) 0.0000 0.0000 0.0003 0.0003 0.0000 0.0002 -0.0052 -0.0013 -0.0006 -0.0001 0.0058 0.0011 0.0008 0.0242 -0.8614 -0.1951 -0.1175 0.0018 0.0004 0.0607 0.1050 0.3972 0.1814 0.0030 0.0017 0.0038 0.0009 245. (0.00047) RY*( 3) C 12 s( 33.99%)p 1.84( 62.52%)d 0.10( 3.49%) -0.0000 -0.0025 0.3623 0.4566 -0.0129 0.0112 0.0091 0.0849 -0.2592 0.0166 0.5971 -0.1736 -0.4045 0.0000 0.0039 -0.0010 -0.0011 0.0354 -0.0616 0.0017 -0.0015 -0.0000 0.0003 -0.1411 0.0671 0.0515 -0.0523 246. (0.00022) RY*( 4) C 12 s( 39.70%)p 1.30( 51.64%)d 0.22( 8.66%) 0.0000 0.0039 -0.0775 0.6252 0.0114 -0.0193 -0.2204 0.0243 -0.0201 -0.0163 -0.6282 -0.2408 -0.1164 -0.0000 -0.0031 -0.0007 -0.0007 0.1219 -0.0750 0.0018 0.0003 0.0013 -0.0001 -0.2115 -0.0971 -0.0763 0.0783 247. (0.00011) RY*( 5) C 12 s( 23.27%)p 0.79( 18.29%)d 2.51( 58.44%) -0.0000 0.0035 -0.2779 0.3937 0.0230 0.0249 0.0830 -0.2383 -0.1129 0.0010 0.1430 -0.1678 0.2392 -0.0002 -0.0008 0.0034 0.0016 -0.5241 0.2540 -0.0055 -0.0006 0.0009 -0.0026 0.4581 0.0123 -0.1865 -0.0189 248. (0.00012) RY*( 6) C 12 s( 0.00%)p 1.00( 40.72%)d 1.46( 59.28%) 0.0000 0.0000 -0.0026 0.0029 -0.0002 0.0001 0.0023 -0.0048 -0.0013 -0.0001 -0.0019 0.0027 -0.0004 0.0093 0.2853 -0.5703 0.0199 0.0021 -0.0004 -0.5339 0.4396 0.1779 0.2877 -0.0003 0.0060 0.0068 -0.0017 249. (0.00003) RY*( 7) C 12 s( 2.70%)p10.67( 28.76%)d25.42( 68.54%) 250. (0.00003) RY*( 8) C 12 s( 3.32%)p 8.03( 26.62%)d21.13( 70.06%) 251. (0.00000) RY*( 9) C 12 s( 31.30%)p 1.89( 59.10%)d 0.31( 9.60%) 252. (0.00000) RY*(10) C 12 s( 7.49%)p10.68( 80.00%)d 1.67( 12.51%) 253. (0.00000) RY*(11) C 12 s( 6.33%)p14.20( 89.86%)d 0.60( 3.81%) 254. (0.00000) RY*(12) C 12 s( 2.22%)p38.86( 86.34%)d 5.15( 11.44%) 255. (0.00000) RY*(13) C 12 s( 99.76%)p 0.00( 0.08%)d 0.00( 0.16%) 256. (0.00000) RY*(14) C 12 s( 1.15%)p 1.11( 1.28%)d84.91( 97.57%) 257. (0.00001) RY*(15) C 12 s( 7.45%)p 3.66( 27.26%)d 8.77( 65.30%) 258. (0.00000) RY*(16) C 12 s( 4.88%)p 2.05( 10.00%)d17.43( 85.11%) 259. (0.00001) RY*(17) C 12 s( 4.37%)p 3.97( 17.35%)d17.90( 78.28%) 260. (0.00000) RY*(18) C 12 s( 4.92%)p 5.91( 29.05%)d13.43( 66.03%) 261. (0.00000) RY*(19) C 12 s( 9.08%)p 9.65( 87.66%)d 0.36( 3.26%) 262. (0.00000) RY*(20) C 12 s( 1.81%)p 5.53( 10.03%)d48.60( 88.15%) 263. (0.00000) RY*(21) C 12 s( 4.85%)p 1.37( 6.63%)d18.24( 88.52%) 264. (0.00000) RY*(22) C 12 s( 1.29%)p 1.23( 1.58%)d75.26( 97.12%) 265. (0.00055) RY*( 1) H 13 s( 91.23%)p 0.10( 8.77%) -0.0037 0.9550 0.0190 0.2538 0.1524 -0.0006 266. (0.00015) RY*( 2) H 13 s( 40.83%)p 1.45( 59.17%) 0.0007 -0.1515 0.6208 0.0633 0.7666 0.0044 267. (0.00010) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) -0.0000 0.0001 -0.0000 0.0057 -0.0062 1.0000 268. (0.00006) RY*( 4) H 13 s( 61.48%)p 0.63( 38.52%) 269. (0.00001) RY*( 5) H 13 s( 6.48%)p14.43( 93.52%) 270. (0.00098) RY*( 1) H 14 s( 98.39%)p 0.02( 1.61%) -0.0029 0.9919 0.0005 0.0580 0.1005 0.0516 271. (0.00019) RY*( 2) H 14 s( 77.20%)p 0.30( 22.80%) 0.0019 -0.0087 0.8786 -0.0276 0.2909 -0.3776 272. (0.00011) RY*( 3) H 14 s( 0.54%)p99.99( 99.46%) -0.0004 0.0714 -0.0185 -0.9902 -0.1055 -0.0536 273. (0.00007) RY*( 4) H 14 s( 20.30%)p 3.93( 79.70%) 274. (0.00004) RY*( 5) H 14 s( 3.60%)p26.80( 96.40%) 275. (0.00098) RY*( 1) H 15 s( 98.39%)p 0.02( 1.61%) -0.0029 0.9919 0.0005 0.0573 0.1010 -0.0509 276. (0.00019) RY*( 2) H 15 s( 77.15%)p 0.30( 22.85%) 0.0019 -0.0088 0.8783 -0.0215 0.2871 0.3817 277. (0.00011) RY*( 3) H 15 s( 0.54%)p99.99( 99.46%) -0.0004 0.0712 -0.0172 -0.9896 -0.1053 0.0646 278. (0.00007) RY*( 4) H 15 s( 20.36%)p 3.91( 79.64%) 279. (0.00004) RY*( 5) H 15 s( 3.59%)p26.88( 96.41%) 280. (0.00131) RY*( 1) H 16 s( 97.57%)p 0.02( 2.43%) -0.0043 0.9877 0.0118 -0.1248 -0.0902 -0.0254 281. (0.00030) RY*( 2) H 16 s( 69.44%)p 0.44( 30.56%) -0.0002 -0.0803 0.8294 -0.3164 -0.3952 0.2221 282. (0.00008) RY*( 3) H 16 s( 21.57%)p 3.64( 78.43%) 283. (0.00007) RY*( 4) H 16 s( 4.74%)p20.11( 95.26%) 284. (0.00004) RY*( 5) H 16 s( 6.73%)p13.87( 93.27%) 285. (0.00131) RY*( 1) H 17 s( 97.58%)p 0.02( 2.42%) -0.0043 0.9877 0.0118 -0.1242 -0.0903 0.0257 286. (0.00030) RY*( 2) H 17 s( 69.52%)p 0.44( 30.48%) -0.0002 -0.0800 0.8299 -0.3192 -0.3910 -0.2236 287. (0.00008) RY*( 3) H 17 s( 21.52%)p 3.65( 78.48%) 288. (0.00007) RY*( 4) H 17 s( 4.80%)p19.83( 95.20%) 289. (0.00004) RY*( 5) H 17 s( 6.61%)p14.12( 93.39%) 290. (0.00140) RY*( 1) H 18 s( 98.62%)p 0.01( 1.38%) -0.0037 0.9931 -0.0008 -0.0065 0.0858 0.0801 291. (0.00023) RY*( 2) H 18 s( 73.81%)p 0.35( 26.19%) 0.0010 -0.0013 0.8591 0.0569 0.3617 -0.3576 292. (0.00019) RY*( 3) H 18 s( 3.29%)p29.40( 96.71%) 0.0015 0.0177 0.1805 -0.9435 -0.2773 0.0031 293. (0.00008) RY*( 4) H 18 s( 18.91%)p 4.29( 81.09%) 294. (0.00004) RY*( 5) H 18 s( 5.40%)p17.52( 94.60%) 295. (0.00152) RY*( 1) H 19 s( 98.77%)p 0.01( 1.23%) -0.0037 0.9938 -0.0007 -0.0243 0.0807 -0.0718 296. (0.00024) RY*( 2) H 19 s( 81.33%)p 0.23( 18.67%) 0.0012 0.0011 0.9018 -0.0735 0.2665 0.3321 297. (0.00019) RY*( 3) H 19 s( 0.26%)p99.99( 99.74%) 0.0017 0.0023 0.0513 -0.9303 -0.3587 -0.0573 298. (0.00008) RY*( 4) H 19 s( 15.27%)p 5.55( 84.73%) 299. (0.00004) RY*( 5) H 19 s( 4.39%)p21.79( 95.61%) 300. (0.00411) RY*( 1) O 20 s( 2.46%)p38.98( 96.00%)d 0.62( 1.53%) 0.0000 0.0008 0.1563 -0.0145 -0.0009 -0.0068 0.9043 -0.2942 0.0190 -0.0050 0.1590 -0.1112 0.0161 0.0022 0.1239 0.0395 -0.0185 -0.0565 0.0215 -0.0738 -0.0492 0.0196 -0.0012 0.0394 -0.0250 -0.0354 0.0017 301. (0.00253) RY*( 2) O 20 s( 1.50%)p62.49( 93.50%)d 3.34( 5.00%) 0.0000 -0.0002 0.1218 0.0112 -0.0037 0.0009 0.0100 0.1711 -0.0122 -0.0146 -0.5915 -0.2897 0.0136 -0.0073 0.6751 -0.1222 -0.0233 0.0594 -0.0126 -0.0504 -0.0106 0.1522 0.0879 -0.0559 -0.0402 -0.0766 -0.0464 302. (0.00157) RY*( 3) O 20 s( 40.81%)p 1.36( 55.60%)d 0.09( 3.59%) -0.0000 0.0084 0.6369 0.0484 0.0026 -0.0074 -0.3140 -0.2483 -0.0097 -0.0004 0.3171 -0.2701 0.0269 0.0110 0.1950 0.4138 -0.1098 0.1183 0.0596 0.1103 -0.0067 -0.0054 -0.0556 0.0358 0.0119 -0.0226 0.0325 303. (0.00120) RY*( 4) O 20 s( 24.59%)p 2.87( 70.57%)d 0.20( 4.84%) 0.0000 0.0014 0.4900 0.0763 -0.0050 0.0089 0.0525 0.0252 0.0054 -0.0409 -0.3648 -0.2854 -0.0203 0.0096 -0.5938 -0.3644 -0.0062 0.0829 -0.0050 -0.0003 -0.0127 0.0241 0.0297 0.1541 -0.0138 0.1175 0.0462 304. (0.00048) RY*( 5) O 20 s( 8.29%)p 8.69( 72.08%)d 2.37( 19.63%) -0.0000 -0.0197 0.2707 -0.0947 -0.0163 -0.0003 -0.0747 0.2628 -0.0185 0.0173 0.4892 -0.0094 0.0918 0.0064 0.1777 -0.6045 -0.0238 -0.3131 -0.0926 -0.1757 -0.0086 -0.0192 0.1035 -0.1940 0.0424 -0.0825 -0.0384 305. (0.00042) RY*( 6) O 20 s( 1.22%)p61.11( 74.83%)d19.56( 23.95%) -0.0000 -0.0112 0.0696 0.0840 -0.0149 -0.0068 -0.1307 -0.6678 -0.0046 0.0007 -0.1569 0.3673 0.0541 0.0046 0.0455 -0.3462 -0.0287 0.0110 0.1202 0.2260 -0.0202 0.1595 -0.0543 -0.3228 -0.1009 -0.1518 -0.0872 306. (0.00022) RY*( 7) O 20 s( 14.26%)p 3.77( 53.76%)d 2.24( 31.98%) 0.0000 0.0038 0.3679 -0.0850 -0.0014 0.0072 0.0886 0.2708 0.0078 -0.0247 -0.1616 0.5834 -0.0901 0.0190 -0.0792 0.2582 -0.0881 -0.0795 -0.0742 -0.2224 0.0062 0.3575 -0.0687 -0.0490 0.1463 -0.2767 0.1601 307. (0.00012) RY*( 8) O 20 s( 0.38%)p34.68( 13.04%)d99.99( 86.59%) 0.0000 -0.0005 0.0376 0.0460 0.0151 0.0111 -0.1277 -0.2612 0.0823 -0.0091 -0.1251 0.0841 -0.0386 -0.0207 0.0688 0.0837 -0.0497 -0.5726 -0.0148 -0.3859 0.1571 0.0833 -0.0256 0.2773 -0.0309 0.4707 -0.2390 308. (0.00009) RY*( 9) O 20 s( 10.05%)p 1.92( 19.27%)d 7.03( 70.68%) 309. (0.00008) RY*(10) O 20 s( 9.04%)p 0.83( 7.46%)d 9.23( 83.49%) 310. (0.00005) RY*(11) O 20 s( 11.07%)p 1.84( 20.41%)d 6.19( 68.52%) 311. (0.00002) RY*(12) O 20 s( 0.02%)p99.99( 18.27%)d99.99( 81.72%) 312. (0.00002) RY*(13) O 20 s( 2.26%)p 8.07( 18.20%)d35.27( 79.54%) 313. (0.00000) RY*(14) O 20 s( 0.42%)p99.99( 88.83%)d25.65( 10.75%) 314. (0.00001) RY*(15) O 20 s( 63.31%)p 0.17( 10.94%)d 0.41( 25.76%) 315. (0.00000) RY*(16) O 20 s( 0.57%)p 2.03( 1.15%)d99.99( 98.29%) 316. (0.00001) RY*(17) O 20 s( 1.22%)p67.08( 82.10%)d13.63( 16.68%) 317. (0.00001) RY*(18) O 20 s( 0.61%)p 6.31( 3.85%)d99.99( 95.54%) 318. (0.00000) RY*(19) O 20 s( 99.75%)p 0.00( 0.07%)d 0.00( 0.18%) 319. (0.00000) RY*(20) O 20 s( 0.31%)p 8.64( 2.65%)d99.99( 97.04%) 320. (0.00000) RY*(21) O 20 s( 7.36%)p12.23( 90.00%)d 0.36( 2.65%) 321. (0.00000) RY*(22) O 20 s( 0.53%)p15.47( 8.13%)d99.99( 91.34%) 322. (0.00377) RY*( 1) C 21 s( 7.75%)p 9.19( 71.20%)d 2.72( 21.05%) -0.0000 -0.0153 0.2681 0.0695 0.0233 0.0171 0.4274 -0.1800 -0.0147 -0.0423 -0.6049 -0.1191 0.0480 0.0375 0.3284 0.0230 -0.0492 0.1054 -0.0104 -0.0801 -0.0372 0.0685 -0.0451 -0.3798 0.1659 -0.1095 -0.0317 323. (0.00255) RY*( 2) C 21 s( 4.41%)p12.48( 55.11%)d 9.17( 40.48%) -0.0000 -0.0158 0.2086 -0.0178 0.0091 -0.0012 -0.2606 0.3926 -0.0055 -0.0267 -0.2071 0.1755 0.0734 0.0152 0.4727 -0.1577 -0.0249 -0.4644 0.0532 0.1308 -0.0057 0.2146 -0.0880 0.2686 -0.0492 -0.1728 0.1043 324. (0.00181) RY*( 3) C 21 s( 1.45%)p48.98( 70.98%)d19.02( 27.57%) -0.0000 0.0131 0.1146 -0.0345 0.0022 -0.0309 0.3667 0.2838 0.1500 0.0024 -0.1757 -0.0947 0.0165 0.0076 -0.6562 -0.0189 -0.0158 -0.4594 -0.0701 0.0112 -0.1211 0.2007 0.0495 0.0140 0.0289 0.0209 -0.0272 325. (0.00084) RY*( 4) C 21 s( 0.50%)p99.99( 66.55%)d66.53( 32.95%) -0.0000 0.0016 -0.0276 0.0619 0.0188 0.0108 -0.5672 -0.0537 -0.0601 0.0187 -0.4471 0.0261 -0.1002 -0.0045 -0.3386 -0.1049 0.0235 0.2629 0.1783 -0.1004 0.0150 0.3583 0.0779 -0.0586 -0.0771 -0.1504 -0.2278 326. (0.00047) RY*( 5) C 21 s( 12.86%)p 4.63( 59.50%)d 2.15( 27.64%) -0.0000 0.0008 0.1272 0.3314 -0.0511 0.0087 -0.2950 0.2601 -0.2065 -0.0206 0.1915 -0.4239 0.0466 0.0031 -0.0597 0.2445 -0.3396 -0.1262 -0.0457 0.0285 0.0700 -0.1221 -0.1946 -0.3778 0.1729 -0.1648 -0.0076 327. (0.00037) RY*( 6) C 21 s( 42.18%)p 0.28( 11.72%)d 1.09( 46.11%) 0.0000 0.0025 0.6422 0.0947 0.0196 -0.0003 -0.2104 -0.0719 0.0459 -0.0150 -0.0969 0.1265 0.0627 -0.0191 -0.1804 -0.0256 0.0500 0.1927 -0.1275 0.3380 -0.1141 -0.2303 -0.0663 0.1016 0.1050 0.4065 0.1908 328. (0.00028) RY*( 7) C 21 s( 16.95%)p 1.73( 29.32%)d 3.17( 53.73%) 0.0000 -0.0094 0.3226 0.2549 -0.0201 -0.0122 0.1776 0.0560 -0.1264 0.0113 0.3429 0.1408 0.0545 -0.0046 0.0137 -0.2644 -0.1782 0.1906 0.0022 -0.4933 0.1004 0.4473 -0.1262 0.0943 0.0190 0.1486 -0.0136 329. (0.00015) RY*( 8) C 21 s( 3.52%)p14.31( 50.42%)d13.07( 46.05%) -0.0000 0.0018 0.1449 -0.1120 0.0411 0.0025 -0.1294 -0.0912 0.2432 -0.0130 0.0787 0.3289 0.0809 0.0090 -0.1066 0.3544 0.4023 -0.1255 0.0401 -0.3327 0.0759 -0.0199 -0.4119 -0.2582 -0.0240 -0.2192 0.2034 330. (0.00011) RY*( 9) C 21 s( 6.72%)p 4.58( 30.77%)d 9.30( 62.51%) -0.0000 0.0088 0.2526 0.0530 -0.0235 0.0087 0.1721 -0.0370 -0.1527 0.0021 -0.0983 0.1633 0.0234 0.0184 -0.1011 0.3904 -0.2312 0.0727 -0.0116 -0.0060 0.3508 -0.2304 0.0495 0.4020 -0.3093 -0.3270 -0.2772 331. (0.00009) RY*(10) C 21 s( 6.48%)p 3.48( 22.51%)d10.97( 71.02%) 332. (0.00004) RY*(11) C 21 s( 6.45%)p 6.18( 39.86%)d 8.32( 53.69%) 333. (0.00004) RY*(12) C 21 s( 1.83%)p 9.47( 17.29%)d44.31( 80.88%) 334. (0.00002) RY*(13) C 21 s( 13.27%)p 1.86( 24.73%)d 4.67( 62.00%) 335. (0.00000) RY*(14) C 21 s( 3.98%)p 4.88( 19.43%)d19.23( 76.59%) 336. (0.00001) RY*(15) C 21 s( 50.90%)p 0.50( 25.32%)d 0.47( 23.78%) 337. (0.00000) RY*(16) C 21 s( 3.13%)p22.53( 70.51%)d 8.42( 26.36%) 338. (0.00001) RY*(17) C 21 s( 2.07%)p25.75( 53.34%)d21.53( 44.59%) 339. (0.00000) RY*(18) C 21 s( 3.69%)p14.34( 52.96%)d11.74( 43.35%) 340. (0.00000) RY*(19) C 21 s( 97.76%)p 0.01( 1.20%)d 0.01( 1.05%) 341. (0.00000) RY*(20) C 21 s( 2.93%)p 2.90( 8.51%)d30.18( 88.56%) 342. (0.00000) RY*(21) C 21 s( 10.99%)p 3.69( 40.49%)d 4.42( 48.52%) 343. (0.00000) RY*(22) C 21 s( 0.13%)p99.99( 78.83%)d99.99( 21.03%) 344. (0.00362) RY*( 1) C 22 s( 7.10%)p10.36( 73.51%)d 2.73( 19.40%) -0.0000 -0.0138 0.2515 0.0841 0.0214 0.0253 0.2876 0.1612 -0.0261 -0.0383 -0.7007 0.0241 0.0578 -0.0411 -0.3519 0.0025 0.0562 -0.3145 0.1386 0.0506 -0.0641 -0.1615 0.0134 0.1302 -0.0389 -0.1555 -0.0167 345. (0.00244) RY*( 2) C 22 s( 5.54%)p11.25( 62.34%)d 5.80( 32.12%) -0.0000 -0.0205 0.2329 -0.0239 0.0121 0.0196 0.3589 -0.4204 -0.0284 -0.0220 0.2093 -0.0390 0.0586 -0.0024 -0.4876 0.1716 -0.0136 0.2422 -0.0561 0.2052 -0.0808 0.0257 0.0780 -0.4232 0.1025 -0.0674 0.0996 346. (0.00193) RY*( 3) C 22 s( 4.41%)p14.09( 62.19%)d 7.57( 33.40%) 0.0000 0.0132 0.2087 -0.0192 0.0045 0.0223 -0.1347 -0.2215 -0.1018 0.0273 -0.3933 -0.2597 -0.0962 -0.0111 0.5535 0.0715 0.0049 0.0072 -0.0169 0.1457 -0.0310 -0.1278 -0.0529 -0.5308 -0.0907 0.0483 -0.0059 347. (0.00075) RY*( 4) C 22 s( 1.23%)p42.32( 52.02%)d38.03( 46.75%) 0.0000 0.0009 0.1091 -0.0029 -0.0195 0.0201 -0.5531 0.0276 -0.0913 -0.0115 -0.1311 -0.0778 0.0513 -0.0053 -0.3842 -0.1695 0.0493 -0.0657 0.0293 -0.2900 -0.0882 0.4621 0.0469 -0.2576 -0.1942 0.1203 0.1901 348. (0.00048) RY*( 5) C 22 s( 13.09%)p 3.03( 39.61%)d 3.61( 47.30%) 0.0000 0.0065 0.3464 0.1036 0.0123 0.0140 0.4543 0.0742 -0.0907 -0.0171 0.2313 -0.1464 -0.0029 0.0168 0.2815 -0.1402 0.0367 -0.2345 0.2057 0.0303 -0.1618 0.5074 -0.0705 0.1137 -0.1566 0.1815 0.1258 349. (0.00041) RY*( 6) C 22 s( 9.47%)p 6.21( 58.79%)d 3.35( 31.74%) -0.0000 -0.0032 -0.1330 0.2693 -0.0667 0.0031 -0.0887 0.0676 0.1519 -0.0121 0.2783 -0.5258 0.2285 -0.0068 -0.0414 -0.0301 0.3788 -0.3235 0.1034 0.0456 -0.0217 -0.1654 0.1545 -0.1281 -0.0236 -0.3490 -0.0972 350. (0.00025) RY*( 7) C 22 s( 38.76%)p 0.44( 16.91%)d 1.14( 44.34%) 0.0000 -0.0092 0.5395 0.3091 -0.0305 0.0042 -0.2510 -0.0309 0.0223 0.0109 0.1294 0.0999 0.1472 0.0110 0.0209 0.1716 0.1615 0.1489 0.0255 -0.0344 -0.1167 -0.3414 0.2710 0.2457 -0.0456 0.3899 -0.0354 351. (0.00016) RY*( 8) C 22 s( 8.26%)p 4.57( 37.77%)d 6.53( 53.97%) -0.0000 0.0079 0.2521 0.1378 0.0008 0.0009 0.0640 0.0046 0.0055 -0.0130 -0.0206 0.2448 0.0125 -0.0147 0.1619 -0.5331 -0.0482 0.1238 -0.1763 -0.1629 0.1460 0.1099 0.4425 -0.1179 0.2036 -0.3694 -0.2137 352. (0.00013) RY*( 9) C 22 s( 4.58%)p 6.06( 27.75%)d14.78( 67.67%) -0.0000 0.0036 -0.0594 0.2022 -0.0370 -0.0147 0.0061 0.1293 0.2226 0.0089 -0.2610 -0.1376 0.1400 0.0043 0.0103 0.2024 0.2513 0.4789 0.0244 0.2858 0.3340 0.4476 0.0099 0.1054 0.0152 0.0387 -0.2005 353. (0.00008) RY*(10) C 22 s( 1.16%)p42.20( 49.04%)d42.85( 49.80%) 354. (0.00006) RY*(11) C 22 s( 8.01%)p 3.77( 30.25%)d 7.71( 61.74%) 355. (0.00002) RY*(12) C 22 s( 10.61%)p 2.98( 31.66%)d 5.44( 57.74%) 356. (0.00003) RY*(13) C 22 s( 2.31%)p13.56( 31.37%)d28.67( 66.31%) 357. (0.00001) RY*(14) C 22 s( 52.36%)p 0.56( 29.14%)d 0.35( 18.50%) 358. (0.00001) RY*(15) C 22 s( 5.74%)p14.06( 80.68%)d 2.37( 13.58%) 359. (0.00000) RY*(16) C 22 s( 2.49%)p 4.73( 11.77%)d34.49( 85.74%) 360. (0.00000) RY*(17) C 22 s( 9.05%)p 4.92( 44.50%)d 5.13( 46.45%) 361. (0.00001) RY*(18) C 22 s( 2.52%)p24.92( 62.87%)d13.71( 34.61%) 362. (0.00000) RY*(19) C 22 s( 98.20%)p 0.01( 1.26%)d 0.01( 0.54%) 363. (0.00000) RY*(20) C 22 s( 5.68%)p 2.19( 12.43%)d14.43( 81.89%) 364. (0.00001) RY*(21) C 22 s( 6.05%)p13.47( 81.42%)d 2.07( 12.53%) 365. (0.00000) RY*(22) C 22 s( 3.38%)p 0.95( 3.23%)d27.64( 93.39%) 366. (0.00439) RY*( 1) O 23 s( 5.02%)p18.47( 92.73%)d 0.45( 2.25%) 0.0000 0.0032 0.2225 0.0260 -0.0004 0.0124 -0.6492 0.2984 -0.0253 -0.0047 -0.5752 0.0147 -0.0024 0.0032 -0.2869 -0.0427 0.0277 0.0951 -0.0035 -0.0442 -0.0184 -0.0777 -0.0317 -0.0042 0.0413 -0.0487 -0.0011 367. (0.00230) RY*( 2) O 23 s( 0.15%)p99.99( 92.54%)d47.70( 7.31%) -0.0000 0.0046 0.0332 0.0199 0.0036 -0.0030 -0.5606 0.0464 0.0107 0.0091 0.4068 0.2950 -0.0067 -0.0096 0.5547 -0.2200 -0.0053 0.1001 0.0415 -0.0548 -0.0892 0.1974 0.0595 -0.0007 0.0350 0.0700 0.0415 368. (0.00147) RY*( 3) O 23 s( 31.45%)p 2.14( 67.35%)d 0.04( 1.20%) 0.0000 0.0065 0.5607 -0.0094 0.0033 -0.0003 0.0149 0.0545 -0.0142 0.0130 0.4784 -0.2228 0.0311 -0.0089 -0.4342 -0.4377 0.1013 -0.0044 -0.0129 0.0113 0.0110 0.0233 0.0463 0.0278 0.0666 -0.0586 0.0165 369. (0.00114) RY*( 4) O 23 s( 36.26%)p 1.66( 60.21%)d 0.10( 3.53%) 0.0000 -0.0013 0.5999 0.0513 -0.0061 0.0199 0.0544 -0.0564 -0.0109 -0.0298 -0.1266 -0.4525 0.0010 -0.0059 0.4876 0.3664 0.0414 0.0906 -0.0050 -0.0069 0.0389 -0.0314 -0.0225 0.0910 -0.0070 0.1167 0.0460 370. (0.00062) RY*( 5) O 23 s( 4.20%)p19.09( 80.16%)d 3.72( 15.64%) 0.0000 0.0126 0.2013 0.0357 0.0055 0.0174 0.4399 0.5452 0.0174 -0.0132 -0.2246 0.3853 -0.0601 -0.0090 0.2083 -0.2533 0.0041 0.0282 -0.0744 0.2115 -0.0187 0.1072 0.0155 0.2478 0.1603 -0.0109 0.0777 371. (0.00048) RY*( 6) O 23 s( 10.68%)p 5.74( 61.28%)d 2.62( 28.03%) -0.0000 -0.0168 0.3220 -0.0497 -0.0195 -0.0035 -0.0819 -0.0400 -0.0266 0.0125 0.1825 0.5000 0.0749 -0.0134 -0.1413 0.5409 0.0454 -0.4355 -0.0380 0.1894 0.0051 -0.0351 -0.0452 -0.0928 0.0831 -0.1801 -0.0465 372. (0.00025) RY*( 7) O 23 s( 5.40%)p14.15( 76.38%)d 3.38( 18.22%) 0.0000 0.0054 0.2285 0.0414 0.0057 0.0073 0.0648 -0.6450 0.0492 -0.0227 -0.2886 0.3160 -0.0623 -0.0057 0.1248 -0.3638 0.0754 -0.0026 0.0511 -0.0185 -0.0298 -0.3718 0.1403 0.0328 -0.0139 -0.1324 0.0403 373. (0.00011) RY*( 8) O 23 s( 7.63%)p 2.63( 20.09%)d 9.47( 72.28%) 0.0000 0.0121 0.1609 0.2243 0.0007 -0.0011 0.1254 -0.1619 -0.0032 0.0066 -0.0047 0.3026 0.0053 -0.0046 -0.1747 0.1795 -0.0670 0.6323 -0.2013 -0.2505 0.1868 0.3650 -0.0172 -0.1711 -0.0239 0.0053 -0.1464 374. (0.00011) RY*( 9) O 23 s( 0.24%)p46.13( 11.11%)d99.99( 88.65%) 0.0000 0.0017 0.0439 0.0185 0.0117 0.0122 -0.0550 -0.2359 0.0330 0.0119 -0.1210 0.0565 -0.0274 0.0293 -0.1321 -0.0678 0.0976 -0.1922 -0.0168 0.2524 -0.0819 0.3269 -0.0549 0.2348 -0.0496 0.7119 -0.3235 375. (0.00008) RY*(10) O 23 s( 7.39%)p 1.61( 11.91%)d10.92( 80.71%) 376. (0.00004) RY*(11) O 23 s( 44.24%)p 0.12( 5.18%)d 1.14( 50.57%) 377. (0.00004) RY*(12) O 23 s( 2.31%)p 2.89( 6.69%)d39.36( 91.00%) 378. (0.00002) RY*(13) O 23 s( 3.57%)p 3.83( 13.69%)d23.14( 82.74%) 379. (0.00000) RY*(14) O 23 s( 3.37%)p 1.11( 3.74%)d27.55( 92.89%) 380. (0.00001) RY*(15) O 23 s( 1.94%)p48.04( 93.29%)d 2.46( 4.77%) 381. (0.00000) RY*(16) O 23 s( 2.17%)p 1.54( 3.34%)d43.52( 94.49%) 382. (0.00000) RY*(17) O 23 s( 1.76%)p53.86( 94.76%)d 1.98( 3.48%) 383. (0.00000) RY*(18) O 23 s( 14.48%)p 0.15( 2.19%)d 5.75( 83.33%) 384. (0.00000) RY*(19) O 23 s( 0.64%)p99.99( 96.06%)d 5.11( 3.29%) 385. (0.00000) RY*(20) O 23 s( 2.12%)p 1.11( 2.35%)d45.10( 95.53%) 386. (0.00000) RY*(21) O 23 s( 99.26%)p 0.01( 0.67%)d 0.00( 0.08%) 387. (0.00000) RY*(22) O 23 s( 15.73%)p 0.32( 5.01%)d 5.04( 79.26%) 388. (0.00147) RY*( 1) H 24 s( 99.62%)p 0.00( 0.38%) -0.0052 0.9981 0.0032 -0.0241 -0.0065 -0.0566 389. (0.00028) RY*( 2) H 24 s( 68.92%)p 0.45( 31.08%) -0.0028 -0.0364 0.8294 -0.1026 -0.0845 -0.5414 390. (0.00011) RY*( 3) H 24 s( 14.70%)p 5.80( 85.30%) 0.0026 0.0361 0.3817 0.2087 -0.6310 0.6413 391. (0.00007) RY*( 4) H 24 s( 9.14%)p 9.94( 90.86%) 392. (0.00005) RY*( 5) H 24 s( 7.65%)p12.06( 92.35%) 393. (0.00079) RY*( 1) H 25 s( 98.89%)p 0.01( 1.11%) -0.0026 0.9944 0.0076 0.0402 -0.0313 -0.0921 394. (0.00026) RY*( 2) H 25 s( 76.67%)p 0.30( 23.33%) -0.0051 -0.0373 0.8748 -0.2227 0.0016 -0.4286 395. (0.00010) RY*( 3) H 25 s( 17.38%)p 4.76( 82.62%) 396. (0.00004) RY*( 4) H 25 s( 2.25%)p43.50( 97.75%) 397. (0.00005) RY*( 5) H 25 s( 4.86%)p19.59( 95.14%) 398. (0.00107) RY*( 1) H 26 s( 99.60%)p 0.00( 0.40%) 0.0029 0.9980 -0.0032 -0.0182 0.0274 -0.0543 399. (0.00029) RY*( 2) H 26 s( 77.58%)p 0.29( 22.42%) -0.0060 0.0223 0.8805 0.0609 0.1871 0.4307 400. (0.00009) RY*( 3) H 26 s( 11.98%)p 7.34( 88.02%) 401. (0.00005) RY*( 4) H 26 s( 1.70%)p57.87( 98.30%) 402. (0.00004) RY*( 5) H 26 s( 9.18%)p 9.89( 90.82%) 403. (0.00149) RY*( 1) H 27 s( 99.46%)p 0.01( 0.54%) -0.0046 0.9973 0.0041 0.0066 -0.0066 0.0726 404. (0.00032) RY*( 2) H 27 s( 74.53%)p 0.34( 25.47%) -0.0031 -0.0388 0.8624 0.1328 0.0847 0.4794 405. (0.00010) RY*( 3) H 27 s( 16.20%)p 5.17( 83.80%) 406. (0.00006) RY*( 4) H 27 s( 1.72%)p57.00( 98.28%) 407. (0.00005) RY*( 5) H 27 s( 8.12%)p11.31( 91.88%) 408. (0.00099) RY*( 1) H 28 s( 97.34%)p 0.03( 2.66%) -0.0036 0.9866 0.0033 0.0244 -0.1377 -0.0838 409. (0.00020) RY*( 2) H 28 s( 78.91%)p 0.27( 21.09%) -0.0005 -0.0301 0.8878 0.0567 -0.3568 0.2835 410. (0.00016) RY*( 3) H 28 s( 0.07%)p99.99( 99.93%) -0.0002 0.0117 0.0241 -0.9951 -0.0951 0.0050 411. (0.00009) RY*( 4) H 28 s( 21.40%)p 3.67( 78.60%) 412. (0.00003) RY*( 5) H 28 s( 2.30%)p42.41( 97.70%) 413. (0.00096) RY*( 1) H 29 s( 97.13%)p 0.03( 2.87%) -0.0035 0.9855 0.0040 0.0056 -0.1455 0.0867 414. (0.00020) RY*( 2) H 29 s( 78.22%)p 0.28( 21.78%) -0.0008 -0.0328 0.8838 0.0812 -0.3628 -0.2821 415. (0.00017) RY*( 3) H 29 s( 0.08%)p99.99( 99.92%) 0.0002 -0.0108 0.0257 -0.9903 -0.1314 -0.0344 416. (0.00008) RY*( 4) H 29 s( 22.14%)p 3.52( 77.86%) 417. (0.00003) RY*( 5) H 29 s( 2.47%)p39.49( 97.53%) 418. (0.01086) BD*( 1) C 1 - C 2 ( 49.49%) 0.7035* C 1 s( 29.41%)p 2.40( 70.53%)d 0.00( 0.06%) -0.0001 -0.5421 -0.0146 0.0040 0.0003 -0.6004 -0.0018 0.0046 0.0042 -0.5871 0.0050 0.0052 0.0005 -0.0032 0.0002 0.0002 -0.0000 -0.0171 -0.0056 0.0001 -0.0001 -0.0001 0.0000 0.0051 -0.0015 0.0164 -0.0009 ( 50.51%) -0.7107* C 2 s( 27.83%)p 2.59( 72.09%)d 0.00( 0.08%) -0.0001 -0.5272 -0.0193 0.0056 0.0002 0.6110 -0.0070 -0.0084 -0.0015 0.5894 0.0041 -0.0047 0.0029 0.0009 -0.0001 0.0001 0.0001 -0.0204 -0.0062 -0.0000 -0.0001 -0.0000 -0.0000 0.0044 -0.0012 0.0178 -0.0015 419. (0.05767) BD*( 1) C 1 - C 8 ( 48.92%) 0.6994* C 1 s( 25.51%)p 2.91( 74.34%)d 0.01( 0.15%) -0.0002 -0.5050 -0.0078 -0.0002 -0.0007 0.7909 -0.0096 0.0006 -0.0038 -0.3428 -0.0117 0.0022 -0.0005 -0.0070 0.0000 0.0003 0.0001 0.0225 0.0020 0.0004 0.0000 -0.0002 -0.0000 -0.0247 0.0001 0.0206 -0.0011 ( 51.08%) -0.7147* C 8 s( 38.82%)p 1.57( 61.14%)d 0.00( 0.04%) 0.0001 -0.6226 -0.0238 -0.0036 -0.0017 -0.7365 -0.0275 0.0120 -0.0026 0.2608 -0.0034 -0.0031 0.0006 0.0058 0.0002 -0.0001 0.0000 0.0140 -0.0029 0.0001 -0.0001 -0.0000 0.0001 -0.0113 0.0038 -0.0010 -0.0076 420. (0.01372) BD*( 1) C 1 - H 18 ( 38.56%) 0.6209* C 1 s( 22.52%)p 3.44( 77.39%)d 0.00( 0.10%) -0.0001 0.4744 -0.0094 0.0017 -0.0002 0.0750 -0.0001 0.0001 0.0004 -0.5101 0.0053 -0.0010 -0.0001 -0.7127 -0.0086 -0.0012 -0.0034 -0.0017 -0.0006 0.0045 -0.0040 0.0245 0.0042 -0.0049 -0.0041 0.0165 0.0027 ( 61.44%) -0.7839* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0020 0.0001 -0.0009 0.0089 0.0117 421. (0.01364) BD*( 1) C 1 - H 19 ( 38.46%) 0.6202* C 1 s( 22.60%)p 3.42( 77.31%)d 0.00( 0.10%) -0.0001 0.4752 -0.0092 0.0019 -0.0001 0.0815 -0.0008 0.0005 0.0005 -0.5252 0.0053 -0.0017 -0.0004 0.7004 0.0088 0.0018 0.0037 -0.0018 -0.0007 -0.0044 0.0041 -0.0248 -0.0043 -0.0056 -0.0041 0.0156 0.0024 ( 61.54%) -0.7844* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0000 -0.0011 0.0094 -0.0115 422. (0.03817) BD*( 1) C 2 - C 3 ( 50.14%) 0.7081* C 2 s( 28.38%)p 2.52( 71.46%)d 0.01( 0.16%) 0.0003 0.5327 0.0095 -0.0015 0.0003 0.7780 -0.0046 -0.0108 -0.0019 -0.3302 -0.0029 0.0020 -0.0018 -0.0117 0.0011 -0.0002 -0.0000 -0.0253 0.0003 -0.0004 -0.0003 0.0003 0.0000 0.0194 0.0015 -0.0230 0.0042 ( 49.86%) -0.7061* C 3 s( 30.29%)p 2.30( 69.63%)d 0.00( 0.07%) -0.0000 0.5504 -0.0001 0.0006 0.0006 -0.7853 -0.0126 0.0036 0.0007 0.2818 0.0085 -0.0021 0.0010 0.0050 -0.0024 0.0005 0.0002 -0.0094 0.0030 -0.0016 -0.0013 0.0004 0.0000 0.0182 0.0017 -0.0157 -0.0066 423. (0.01250) BD*( 1) C 2 - H 28 ( 39.13%) 0.6256* C 2 s( 21.93%)p 3.56( 77.97%)d 0.00( 0.10%) 0.0002 -0.4681 0.0115 -0.0031 0.0001 0.0918 -0.0101 0.0010 -0.0001 -0.5121 0.0063 -0.0049 -0.0001 -0.7133 -0.0118 -0.0061 -0.0010 0.0000 0.0020 -0.0014 0.0027 -0.0243 -0.0046 0.0037 0.0054 -0.0176 -0.0029 ( 60.87%) -0.7802* H 28 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0008 0.0108 0.0122 424. (0.01196) BD*( 1) C 2 - H 29 ( 39.17%) 0.6259* C 2 s( 21.89%)p 3.56( 78.01%)d 0.00( 0.10%) 0.0002 -0.4677 0.0118 -0.0036 -0.0001 0.1058 -0.0099 0.0010 -0.0001 -0.5283 0.0062 -0.0044 0.0003 0.6996 0.0132 0.0061 0.0009 -0.0001 0.0022 0.0012 -0.0031 0.0247 0.0047 0.0036 0.0059 -0.0165 -0.0025 ( 60.83%) -0.7799* H 29 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0008 -0.0001 -0.0013 0.0111 -0.0121 425. (0.03852) BD*( 1) C 3 - C 4 ( 49.48%) 0.7034* C 3 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.07%) 0.0000 -0.5483 0.0022 -0.0006 -0.0006 -0.5948 0.0049 -0.0009 -0.0007 -0.5863 -0.0080 0.0023 -0.0008 0.0318 -0.0023 0.0002 0.0001 -0.0185 0.0033 0.0009 0.0000 0.0021 0.0012 -0.0014 -0.0014 0.0158 0.0062 ( 50.52%) -0.7108* C 4 s( 29.64%)p 2.37( 70.19%)d 0.01( 0.17%) -0.0004 -0.5444 -0.0076 0.0045 -0.0003 0.5774 0.0030 -0.0113 0.0005 0.6056 -0.0103 -0.0089 0.0008 -0.0381 0.0007 0.0002 -0.0001 -0.0341 0.0022 0.0016 0.0001 0.0028 -0.0004 0.0029 -0.0007 0.0223 -0.0028 426. (0.07107) BD*( 1) C 3 - O 20 ( 68.77%) 0.8293* C 3 s( 19.69%)p 4.07( 80.13%)d 0.01( 0.19%) 0.0000 0.4437 0.0018 -0.0003 -0.0012 0.1054 0.0048 -0.0010 0.0001 -0.5586 -0.0160 0.0055 0.0015 -0.6901 0.0397 0.0001 -0.0006 -0.0065 -0.0012 -0.0072 0.0005 0.0364 -0.0043 -0.0149 -0.0022 0.0108 -0.0086 ( 31.23%) -0.5588* O 20 s( 30.09%)p 2.32( 69.69%)d 0.01( 0.22%) -0.0000 0.5485 -0.0020 -0.0003 -0.0001 -0.1139 0.0040 0.0017 -0.0003 0.5180 -0.0155 -0.0069 0.0002 0.6444 -0.0033 -0.0089 -0.0031 -0.0042 0.0005 -0.0047 -0.0005 0.0287 0.0020 -0.0093 0.0007 0.0349 0.0008 427. (0.06350) BD*( 1) C 3 - O 23 ( 68.79%) 0.8294* C 3 s( 19.93%)p 4.01( 79.89%)d 0.01( 0.19%) 0.0000 0.4464 0.0020 -0.0007 -0.0013 0.1329 0.0139 -0.0026 0.0009 -0.5123 -0.0147 0.0062 0.0016 0.7188 -0.0399 -0.0006 0.0010 -0.0077 -0.0031 0.0091 0.0008 -0.0357 0.0040 -0.0122 -0.0012 0.0149 -0.0086 ( 31.21%) -0.5587* O 23 s( 30.10%)p 2.31( 69.66%)d 0.01( 0.23%) -0.0000 0.5487 -0.0021 -0.0006 -0.0001 -0.1147 0.0047 0.0008 -0.0008 0.5008 -0.0153 -0.0064 -0.0000 -0.6575 0.0052 0.0090 0.0030 -0.0034 0.0013 -0.0013 0.0006 -0.0307 -0.0017 -0.0078 -0.0001 0.0360 0.0009 428. (0.00531) BD*( 1) C 4 - H 5 ( 39.84%) 0.6312* C 4 s( 23.44%)p 3.26( 76.46%)d 0.00( 0.10%) 0.0001 -0.4841 0.0007 -0.0008 0.0005 -0.8074 0.0020 -0.0033 -0.0000 0.3328 0.0181 -0.0020 -0.0002 -0.0408 -0.0020 0.0001 -0.0002 0.0224 0.0035 -0.0019 -0.0007 0.0022 -0.0005 -0.0110 -0.0061 0.0174 0.0006 ( 60.16%) -0.7756* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 0.0148 -0.0053 0.0003 429. (0.00598) BD*( 1) C 4 - H 6 ( 39.55%) 0.6289* C 4 s( 23.41%)p 3.27( 76.48%)d 0.00( 0.11%) 0.0002 -0.4838 0.0025 -0.0019 -0.0001 0.0665 0.0151 -0.0010 0.0005 -0.4505 0.0064 -0.0043 0.0003 0.7464 0.0030 0.0029 0.0001 0.0032 0.0011 -0.0111 0.0024 0.0211 0.0044 0.0027 0.0026 -0.0212 -0.0028 ( 60.45%) -0.7775* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0001 -0.0006 0.0073 -0.0132 430. (0.00665) BD*( 1) C 4 - H 7 ( 39.71%) 0.6302* C 4 s( 23.46%)p 3.26( 76.44%)d 0.00( 0.11%) 0.0002 -0.4843 0.0029 -0.0022 -0.0001 0.0916 0.0156 -0.0010 0.0003 -0.5633 0.0075 -0.0040 0.0007 -0.6620 -0.0034 -0.0022 -0.0000 0.0055 0.0013 0.0116 -0.0022 -0.0251 -0.0045 0.0059 0.0035 -0.0138 -0.0018 ( 60.29%) -0.7764* H 7 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0001 -0.0009 0.0100 0.0119 431. (0.02276) BD*( 1) C 8 - O 9 ( 65.41%) 0.8088* C 8 s( 33.75%)p 1.96( 66.15%)d 0.00( 0.10%) 0.0001 0.5799 -0.0340 -0.0029 -0.0022 -0.2119 0.0118 0.0029 -0.0022 0.7828 -0.0595 -0.0071 -0.0016 0.0044 -0.0005 -0.0001 0.0000 -0.0144 0.0034 -0.0001 0.0001 0.0003 -0.0002 -0.0232 0.0071 -0.0129 0.0068 ( 34.59%) -0.5881* O 9 s( 41.76%)p 1.38( 57.69%)d 0.01( 0.55%) 0.0000 0.6461 0.0062 -0.0070 -0.0001 0.1694 -0.0031 0.0019 -0.0008 -0.7402 0.0144 -0.0030 0.0028 -0.0074 0.0001 -0.0001 0.0000 -0.0258 -0.0020 -0.0002 -0.0000 0.0010 0.0001 -0.0591 -0.0034 -0.0361 -0.0023 432. (0.22117) BD*( 2) C 8 - O 9 ( 70.39%) 0.8390* C 8 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0010 -0.0000 0.0002 0.0001 0.0052 0.0002 0.0001 -0.0001 -0.0049 -0.0002 -0.0001 0.0002 0.9984 0.0239 0.0224 -0.0155 0.0003 0.0001 -0.0117 -0.0029 0.0400 0.0031 0.0002 0.0000 0.0005 0.0000 ( 29.61%) -0.5442* O 9 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0012 -0.0000 0.0000 -0.0000 0.0059 -0.0001 0.0000 -0.0000 -0.0077 0.0001 -0.0001 0.0000 0.9979 -0.0079 0.0047 -0.0019 -0.0005 -0.0000 0.0136 0.0002 -0.0626 -0.0003 -0.0004 0.0000 -0.0009 -0.0000 433. (0.10138) BD*( 1) C 8 - O 10 ( 69.15%) 0.8316* C 8 s( 27.46%)p 2.64( 72.40%)d 0.00( 0.13%) 0.0000 0.5240 -0.0020 -0.0022 -0.0017 -0.6406 0.0066 0.0026 -0.0044 -0.5589 0.0350 0.0010 -0.0062 0.0000 0.0002 -0.0000 -0.0000 0.0322 -0.0079 0.0001 0.0000 0.0000 0.0000 -0.0008 -0.0013 -0.0149 0.0050 ( 30.85%) -0.5554* O 10 s( 32.50%)p 2.07( 67.24%)d 0.01( 0.25%) -0.0000 0.5701 -0.0055 0.0009 -0.0002 0.5627 -0.0097 -0.0056 -0.0011 0.5963 -0.0039 -0.0027 -0.0029 0.0006 0.0000 0.0000 -0.0000 0.0393 0.0025 0.0001 0.0000 0.0002 0.0000 -0.0175 -0.0011 -0.0260 -0.0007 434. (0.03407) BD*( 1) O 10 - C 11 ( 30.56%) 0.5528* O 10 s( 28.29%)p 2.53( 71.54%)d 0.01( 0.17%) -0.0001 0.5316 -0.0164 0.0004 0.0000 -0.8064 0.0143 0.0118 -0.0015 0.2542 0.0096 -0.0019 -0.0026 0.0061 -0.0000 -0.0001 -0.0000 -0.0314 -0.0022 -0.0005 -0.0000 0.0004 -0.0000 0.0107 0.0021 -0.0240 0.0005 ( 69.44%) -0.8333* C 11 s( 19.65%)p 4.08( 80.16%)d 0.01( 0.19%) 0.0001 0.4422 -0.0311 0.0012 -0.0010 0.8633 -0.0239 -0.0071 0.0007 -0.2342 0.0252 -0.0089 0.0013 -0.0064 0.0003 -0.0000 0.0000 -0.0141 -0.0114 -0.0005 -0.0001 0.0001 0.0001 0.0325 0.0052 -0.0225 -0.0034 435. (0.00722) BD*( 1) C 11 - C 12 ( 49.50%) 0.7035* C 11 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) 0.0000 -0.5551 0.0337 0.0013 -0.0002 0.4703 -0.0072 -0.0094 -0.0007 0.6845 -0.0022 -0.0095 0.0025 0.0017 0.0000 -0.0000 0.0000 -0.0219 0.0013 -0.0001 0.0000 -0.0001 0.0000 0.0139 -0.0013 0.0126 -0.0008 ( 50.50%) -0.7107* C 12 s( 29.11%)p 2.43( 70.77%)d 0.00( 0.12%) -0.0003 -0.5390 0.0239 -0.0020 0.0001 -0.4849 0.0073 -0.0069 0.0022 -0.6871 0.0147 -0.0116 0.0018 -0.0016 0.0001 -0.0000 -0.0000 -0.0276 0.0029 -0.0000 -0.0000 -0.0001 0.0000 0.0081 -0.0003 0.0182 -0.0030 436. (0.02094) BD*( 1) C 11 - H 16 ( 40.38%) 0.6354* C 11 s( 24.85%)p 3.02( 75.03%)d 0.00( 0.12%) 0.0000 -0.4980 -0.0228 -0.0002 -0.0002 0.1174 -0.0021 0.0050 0.0006 -0.4814 0.0011 -0.0007 0.0018 -0.7102 -0.0148 -0.0070 -0.0018 0.0009 0.0015 0.0072 -0.0017 -0.0234 -0.0014 0.0116 -0.0011 -0.0212 0.0018 ( 59.62%) -0.7721* H 16 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0005 -0.0040 0.0126 0.0129 437. (0.02094) BD*( 1) C 11 - H 17 ( 40.38%) 0.6354* C 11 s( 24.85%)p 3.02( 75.03%)d 0.00( 0.12%) 0.0000 -0.4980 -0.0228 -0.0002 -0.0002 0.1254 -0.0019 0.0051 0.0006 -0.4904 0.0009 -0.0007 0.0018 0.7027 0.0148 0.0069 0.0018 0.0012 0.0015 -0.0078 0.0018 0.0237 0.0014 0.0118 -0.0011 -0.0205 0.0018 ( 59.62%) -0.7722* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0005 -0.0042 0.0128 -0.0127 438. (0.00434) BD*( 1) C 12 - H 13 ( 39.89%) 0.6315* C 12 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) -0.0001 0.4819 0.0078 -0.0004 0.0003 -0.8472 0.0002 0.0057 0.0005 0.2207 0.0143 0.0001 0.0011 0.0062 0.0001 -0.0000 0.0000 -0.0167 -0.0001 -0.0004 -0.0000 0.0002 -0.0000 0.0187 0.0032 -0.0177 0.0015 ( 60.11%) -0.7753* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 0.0164 -0.0024 -0.0001 439. (0.00845) BD*( 1) C 12 - H 14 ( 39.74%) 0.6304* C 12 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.09%) -0.0000 0.4884 0.0069 -0.0004 -0.0001 0.1464 0.0079 0.0016 -0.0014 -0.4838 0.0060 0.0019 -0.0003 -0.7105 -0.0096 0.0018 -0.0018 -0.0038 -0.0022 -0.0098 0.0011 0.0229 0.0016 -0.0050 -0.0007 0.0163 0.0009 ( 60.26%) -0.7763* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0021 0.0098 0.0126 440. (0.00846) BD*( 1) C 12 - H 15 ( 39.74%) 0.6304* C 12 s( 23.85%)p 3.19( 76.05%)d 0.00( 0.09%) -0.0000 0.4884 0.0069 -0.0004 -0.0001 0.1544 0.0080 0.0016 -0.0014 -0.4928 0.0059 0.0020 -0.0003 0.7026 0.0095 -0.0017 0.0019 -0.0042 -0.0022 0.0101 -0.0011 -0.0232 -0.0016 -0.0052 -0.0008 0.0156 0.0008 ( 60.26%) -0.7763* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0022 0.0100 -0.0124 441. (0.01674) BD*( 1) O 20 - C 21 ( 32.46%) 0.5697* O 20 s( 27.08%)p 2.68( 72.68%)d 0.01( 0.25%) -0.0001 0.5199 -0.0224 0.0023 -0.0001 0.2194 -0.0051 -0.0020 0.0001 -0.7895 0.0246 0.0039 -0.0009 0.2327 0.0202 -0.0066 -0.0022 -0.0179 0.0000 0.0112 0.0001 -0.0360 -0.0012 -0.0266 -0.0006 0.0011 -0.0025 ( 67.54%) -0.8218* C 21 s( 20.69%)p 3.82( 79.11%)d 0.01( 0.19%) -0.0000 0.4536 0.0346 -0.0002 -0.0011 -0.2403 0.0083 0.0021 -0.0016 0.7948 -0.0269 -0.0061 0.0004 -0.3141 0.0463 0.0023 -0.0002 -0.0172 -0.0040 0.0040 0.0024 -0.0083 -0.0147 -0.0332 -0.0025 -0.0139 -0.0042 442. (0.02469) BD*( 1) C 21 - C 22 ( 50.04%) 0.7074* C 21 s( 28.69%)p 2.48( 71.20%)d 0.00( 0.11%) 0.0003 0.5355 0.0029 -0.0072 -0.0002 0.2721 -0.0128 -0.0022 0.0017 0.0915 0.0239 0.0002 0.0023 0.7929 -0.0013 -0.0107 0.0026 0.0020 0.0016 0.0147 -0.0011 0.0149 -0.0017 -0.0001 0.0022 0.0261 -0.0007 ( 49.96%) -0.7068* C 22 s( 28.64%)p 2.49( 71.25%)d 0.00( 0.11%) 0.0003 0.5351 0.0038 -0.0070 -0.0001 -0.2221 -0.0075 0.0002 -0.0027 -0.1931 0.0299 0.0013 0.0002 -0.7904 0.0002 0.0104 -0.0030 0.0021 0.0017 0.0194 -0.0021 0.0034 0.0010 0.0002 0.0019 0.0271 -0.0011 443. (0.01875) BD*( 1) C 21 - H 26 ( 40.52%) 0.6366* C 21 s( 25.36%)p 2.94( 74.55%)d 0.00( 0.09%) 0.0002 -0.5035 0.0060 -0.0045 -0.0005 -0.6207 -0.0163 -0.0073 -0.0001 0.3036 0.0066 0.0043 -0.0001 0.5174 0.0000 0.0017 -0.0036 0.0111 0.0015 0.0181 0.0060 -0.0132 0.0019 -0.0164 0.0011 -0.0001 -0.0013 ( 59.48%) -0.7712* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0027 0.0004 0.0134 -0.0094 -0.0128 444. (0.02892) BD*( 1) C 21 - H 27 ( 41.08%) 0.6410* C 21 s( 25.31%)p 2.95( 74.59%)d 0.00( 0.11%) 0.0001 -0.5028 0.0144 -0.0026 -0.0001 0.6937 0.0112 0.0054 0.0004 0.5125 0.0030 0.0042 0.0002 0.0422 -0.0112 0.0008 -0.0018 -0.0277 -0.0014 0.0052 -0.0041 -0.0035 0.0017 -0.0102 -0.0014 0.0094 0.0058 ( 58.92%) -0.7676* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0045 0.0006 -0.0149 -0.0123 -0.0015 445. (0.01775) BD*( 1) C 22 - O 23 ( 67.52%) 0.8217* C 22 s( 20.56%)p 3.85( 79.25%)d 0.01( 0.19%) -0.0000 0.4523 0.0322 -0.0006 -0.0012 -0.4831 0.0245 0.0013 0.0009 0.6946 -0.0181 -0.0053 0.0019 0.2708 -0.0486 -0.0006 -0.0001 -0.0352 -0.0049 -0.0021 -0.0104 0.0051 0.0110 -0.0122 -0.0007 -0.0156 -0.0044 ( 32.48%) -0.5699* O 23 s( 26.57%)p 2.75( 73.18%)d 0.01( 0.26%) -0.0001 0.5149 -0.0222 0.0018 -0.0001 0.4998 -0.0095 -0.0038 0.0002 -0.6720 0.0217 0.0028 -0.0006 -0.1711 -0.0214 0.0069 0.0020 -0.0340 -0.0009 -0.0248 0.0002 0.0267 0.0010 -0.0068 0.0006 -0.0038 -0.0025 446. (0.02955) BD*( 1) C 22 - H 24 ( 41.09%) 0.6410* C 22 s( 25.38%)p 2.94( 74.51%)d 0.00( 0.11%) 0.0001 -0.5035 0.0174 -0.0015 -0.0001 -0.8301 -0.0066 -0.0061 -0.0000 -0.2303 -0.0105 -0.0007 -0.0010 -0.0513 0.0142 -0.0012 0.0024 -0.0170 -0.0010 -0.0000 -0.0017 0.0062 -0.0043 -0.0242 -0.0010 0.0103 0.0050 ( 58.91%) -0.7675* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0046 0.0004 0.0184 0.0040 0.0020 447. (0.01558) BD*( 1) C 22 - H 25 ( 40.26%) 0.6345* C 22 s( 25.43%)p 2.93( 74.48%)d 0.00( 0.09%) -0.0002 0.5042 -0.0025 0.0055 0.0005 -0.1588 -0.0056 -0.0006 -0.0000 -0.6504 -0.0200 -0.0072 -0.0003 0.5441 0.0017 0.0019 -0.0037 0.0139 -0.0018 -0.0028 -0.0049 -0.0232 -0.0027 -0.0120 -0.0016 0.0032 0.0005 ( 59.74%) -0.7729* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 -0.0003 0.0011 0.0156 -0.0133 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 ======================================================================================== 2. BD ( 1) C 1 - C 8 89.6 157.4 89.6 155.6 1.8 90.4 341.3 3.9 3. BD ( 1) C 1 - H 18 143.8 277.8 144.8 278.5 1.1 -- -- -- 4. BD ( 1) C 1 - H 19 37.6 278.3 36.5 278.9 1.2 -- -- -- 5. BD ( 1) C 2 - C 3 90.8 338.2 90.7 336.4 1.8 89.8 160.0 1.9 8. BD ( 1) C 3 - C 4 92.5 46.4 92.0 45.1 1.4 -- -- -- 9. BD ( 1) C 3 - O 20 141.6 281.7 138.4 280.9 3.2 -- -- -- 10. BD ( 1) C 3 - O 23 35.8 282.9 38.4 285.6 3.1 142.5 102.9 1.7 14. BD ( 1) C 8 - O 9 89.6 103.2 89.7 105.6 2.3 -- -- -- 15. BD ( 2) C 8 - O 9 89.6 103.2 0.4 316.3 89.9 0.6 307.4 89.9 16. BD ( 1) C 8 - O 10 90.0 226.6 90.0 219.8 6.8 -- -- -- 17. BD ( 1) O 10 - C 11 89.6 162.8 89.6 161.6 1.1 90.4 345.4 2.7 18. BD ( 1) C 11 - C 12 90.1 235.1 90.1 236.1 1.0 -- -- -- 19. BD ( 1) C 11 - H 16 35.7 105.2 34.0 104.2 1.8 -- -- -- 20. BD ( 1) C 11 - H 17 143.4 105.8 145.2 104.8 1.8 -- -- -- 24. BD ( 1) O 20 - C 21 70.9 285.9 72.9 285.6 2.0 108.4 106.9 1.2 25. BD ( 1) C 21 - C 22 19.9 29.6 19.9 24.5 1.8 160.1 214.9 1.8 27. BD ( 1) C 21 - H 27 91.8 218.0 92.0 216.2 1.8 -- -- -- 28. BD ( 1) C 22 - O 23 74.2 126.5 74.8 124.1 2.3 102.8 306.9 3.0 29. BD ( 1) C 22 - H 24 87.4 13.8 87.7 16.0 2.3 -- -- -- 44. LP ( 1) O 9 -- -- 89.6 103.3 -- -- -- -- 45. LP ( 2) O 9 -- -- 90.2 13.0 -- -- -- -- 46. LP ( 1) O 10 -- -- 90.4 282.4 -- -- -- -- 47. LP ( 2) O 10 -- -- 0.5 312.4 -- -- -- -- 48. LP ( 1) O 20 -- -- 164.4 97.9 -- -- -- -- 49. LP ( 2) O 20 -- -- 90.4 194.2 -- -- -- -- 50. LP ( 1) O 23 -- -- 28.0 169.1 -- -- -- -- 51. LP ( 2) O 23 -- -- 70.9 35.1 -- -- -- -- 432. BD*( 2) C 8 - O 9 89.6 103.2 0.4 316.3 89.9 0.6 307.4 89.9 433. BD*( 1) C 8 - O 10 90.0 226.6 90.0 219.8 6.8 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 3 1.29 1.74 0.042 1. BD ( 1) C 1 - C 2 /155. RY*( 1) C 8 1.15 1.71 0.040 1. BD ( 1) C 1 - C 2 /419. BD*( 1) C 1 - C 8 0.58 1.00 0.022 1. BD ( 1) C 1 - C 2 /420. BD*( 1) C 1 - H 18 0.67 1.01 0.023 1. BD ( 1) C 1 - C 2 /421. BD*( 1) C 1 - H 19 0.67 1.01 0.023 1. BD ( 1) C 1 - C 2 /422. BD*( 1) C 2 - C 3 0.80 1.00 0.025 1. BD ( 1) C 1 - C 2 /423. BD*( 1) C 2 - H 28 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /424. BD*( 1) C 2 - H 29 0.51 1.02 0.020 1. BD ( 1) C 1 - C 2 /425. BD*( 1) C 3 - C 4 2.40 0.98 0.044 1. BD ( 1) C 1 - C 2 /433. BD*( 1) C 8 - O 10 2.66 0.98 0.046 2. BD ( 1) C 1 - C 8 / 75. RY*( 2) C 2 0.66 1.45 0.028 2. BD ( 1) C 1 - C 8 / 76. RY*( 3) C 2 0.55 1.53 0.026 2. BD ( 1) C 1 - C 8 /177. RY*( 1) O 9 0.86 1.66 0.034 2. BD ( 1) C 1 - C 8 /201. RY*( 3) O 10 0.51 1.70 0.026 2. BD ( 1) C 1 - C 8 /221. RY*( 1) C 11 0.62 1.69 0.029 2. BD ( 1) C 1 - C 8 /418. BD*( 1) C 1 - C 2 0.54 1.04 0.021 2. BD ( 1) C 1 - C 8 /422. BD*( 1) C 2 - C 3 1.88 1.03 0.039 2. BD ( 1) C 1 - C 8 /431. BD*( 1) C 8 - O 9 1.44 1.26 0.038 2. BD ( 1) C 1 - C 8 /434. BD*( 1) O 10 - C 11 3.72 0.90 0.052 3. BD ( 1) C 1 - H 18 / 74. RY*( 1) C 2 0.78 1.32 0.029 3. BD ( 1) C 1 - H 18 /423. BD*( 1) C 2 - H 28 2.70 0.90 0.044 3. BD ( 1) C 1 - H 18 /431. BD*( 1) C 8 - O 9 2.52 1.12 0.048 3. BD ( 1) C 1 - H 18 /432. BD*( 2) C 8 - O 9 5.29 0.51 0.048 4. BD ( 1) C 1 - H 19 / 74. RY*( 1) C 2 0.57 1.32 0.025 4. BD ( 1) C 1 - H 19 /424. BD*( 1) C 2 - H 29 2.68 0.90 0.044 4. BD ( 1) C 1 - H 19 /431. BD*( 1) C 8 - O 9 2.57 1.12 0.048 4. BD ( 1) C 1 - H 19 /432. BD*( 2) C 8 - O 9 5.19 0.51 0.048 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 1 0.68 1.53 0.029 5. BD ( 1) C 2 - C 3 / 53. RY*( 2) C 1 0.73 1.53 0.030 5. BD ( 1) C 2 - C 3 /118. RY*( 1) C 4 1.26 1.40 0.038 5. BD ( 1) C 2 - C 3 /300. RY*( 1) O 20 0.58 1.57 0.027 5. BD ( 1) C 2 - C 3 /367. RY*( 2) O 23 0.56 1.46 0.026 5. BD ( 1) C 2 - C 3 /418. BD*( 1) C 1 - C 2 1.00 1.02 0.029 5. BD ( 1) C 2 - C 3 /419. BD*( 1) C 1 - C 8 1.37 1.01 0.034 5. BD ( 1) C 2 - C 3 /425. BD*( 1) C 3 - C 4 0.74 1.00 0.024 5. BD ( 1) C 2 - C 3 /428. BD*( 1) C 4 - H 5 1.43 1.03 0.034 5. BD ( 1) C 2 - C 3 /441. BD*( 1) O 20 - C 21 1.04 0.91 0.028 5. BD ( 1) C 2 - C 3 /445. BD*( 1) C 22 - O 23 2.00 0.91 0.038 6. BD ( 1) C 2 - H 28 / 54. RY*( 3) C 1 0.55 1.45 0.025 6. BD ( 1) C 2 - H 28 / 98. RY*( 3) C 3 0.53 1.65 0.027 6. BD ( 1) C 2 - H 28 /420. BD*( 1) C 1 - H 18 2.94 0.88 0.046 6. BD ( 1) C 2 - H 28 /426. BD*( 1) C 3 - O 20 5.66 0.75 0.059 7. BD ( 1) C 2 - H 29 / 54. RY*( 3) C 1 0.54 1.45 0.025 7. BD ( 1) C 2 - H 29 /421. BD*( 1) C 1 - H 19 2.94 0.89 0.046 7. BD ( 1) C 2 - H 29 /427. BD*( 1) C 3 - O 23 5.29 0.76 0.057 8. BD ( 1) C 3 - C 4 / 76. RY*( 3) C 2 1.22 1.51 0.038 8. BD ( 1) C 3 - C 4 /300. RY*( 1) O 20 0.61 1.57 0.028 8. BD ( 1) C 3 - C 4 /366. RY*( 1) O 23 0.51 1.48 0.025 8. BD ( 1) C 3 - C 4 /418. BD*( 1) C 1 - C 2 2.23 1.02 0.043 8. BD ( 1) C 3 - C 4 /422. BD*( 1) C 2 - C 3 0.96 1.02 0.028 8. BD ( 1) C 3 - C 4 /429. BD*( 1) C 4 - H 6 0.50 1.03 0.020 8. BD ( 1) C 3 - C 4 /441. BD*( 1) O 20 - C 21 1.17 0.92 0.029 9. BD ( 1) C 3 - O 20 /322. RY*( 1) C 21 0.75 1.64 0.031 9. BD ( 1) C 3 - O 20 /323. RY*( 2) C 21 0.54 1.86 0.028 9. BD ( 1) C 3 - O 20 /324. RY*( 3) C 21 0.52 2.07 0.029 9. BD ( 1) C 3 - O 20 /423. BD*( 1) C 2 - H 28 1.12 1.22 0.033 9. BD ( 1) C 3 - O 20 /427. BD*( 1) C 3 - O 23 0.64 1.09 0.024 9. BD ( 1) C 3 - O 20 /430. BD*( 1) C 4 - H 7 1.16 1.22 0.034 9. BD ( 1) C 3 - O 20 /443. BD*( 1) C 21 - H 26 0.58 1.20 0.024 10. BD ( 1) C 3 - O 23 / 74. RY*( 1) C 2 0.59 1.65 0.028 10. BD ( 1) C 3 - O 23 / 96. RY*( 1) C 3 0.60 1.70 0.029 10. BD ( 1) C 3 - O 23 /344. RY*( 1) C 22 0.75 1.66 0.032 10. BD ( 1) C 3 - O 23 /345. RY*( 2) C 22 0.87 1.87 0.036 10. BD ( 1) C 3 - O 23 /424. BD*( 1) C 2 - H 29 1.16 1.23 0.034 10. BD ( 1) C 3 - O 23 /426. BD*( 1) C 3 - O 20 0.75 1.09 0.026 10. BD ( 1) C 3 - O 23 /429. BD*( 1) C 4 - H 6 1.04 1.23 0.032 10. BD ( 1) C 3 - O 23 /447. BD*( 1) C 22 - H 25 0.85 1.21 0.029 11. BD ( 1) C 4 - H 5 / 97. RY*( 2) C 3 0.95 1.63 0.035 11. BD ( 1) C 4 - H 5 /422. BD*( 1) C 2 - C 3 3.50 0.89 0.050 11. BD ( 1) C 4 - H 5 /427. BD*( 1) C 3 - O 23 0.63 0.77 0.020 12. BD ( 1) C 4 - H 6 / 97. RY*( 2) C 3 0.68 1.62 0.030 12. BD ( 1) C 4 - H 6 /427. BD*( 1) C 3 - O 23 5.35 0.77 0.058 13. BD ( 1) C 4 - H 7 /426. BD*( 1) C 3 - O 20 5.07 0.76 0.056 14. BD ( 1) C 8 - O 9 /155. RY*( 1) C 8 1.70 2.19 0.055 14. BD ( 1) C 8 - O 9 /419. BD*( 1) C 1 - C 8 1.46 1.48 0.042 15. BD ( 2) C 8 - O 9 /200. RY*( 2) O 10 0.51 1.22 0.022 15. BD ( 2) C 8 - O 9 /420. BD*( 1) C 1 - H 18 1.28 0.78 0.028 15. BD ( 2) C 8 - O 9 /421. BD*( 1) C 1 - H 19 1.26 0.78 0.028 15. BD ( 2) C 8 - O 9 /432. BD*( 2) C 8 - O 9 0.67 0.39 0.015 16. BD ( 1) C 8 - O 10 / 53. RY*( 2) C 1 0.82 1.82 0.035 16. BD ( 1) C 8 - O 10 /222. RY*( 2) C 11 0.70 1.96 0.033 16. BD ( 1) C 8 - O 10 /243. RY*( 1) C 12 0.57 1.73 0.028 16. BD ( 1) C 8 - O 10 /418. BD*( 1) C 1 - C 2 1.04 1.31 0.033 16. BD ( 1) C 8 - O 10 /435. BD*( 1) C 11 - C 12 0.87 1.30 0.030 17. BD ( 1) O 10 - C 11 /155. RY*( 1) C 8 1.62 1.91 0.050 17. BD ( 1) O 10 - C 11 /161. RY*( 7) C 8 0.56 1.71 0.028 17. BD ( 1) O 10 - C 11 /419. BD*( 1) C 1 - C 8 2.33 1.19 0.048 17. BD ( 1) O 10 - C 11 /438. BD*( 1) C 12 - H 13 1.13 1.20 0.033 18. BD ( 1) C 11 - C 12 /199. RY*( 1) O 10 1.49 1.45 0.042 18. BD ( 1) C 11 - C 12 /433. BD*( 1) C 8 - O 10 2.00 1.00 0.041 19. BD ( 1) C 11 - H 16 /200. RY*( 2) O 10 0.59 1.35 0.025 19. BD ( 1) C 11 - H 16 /434. BD*( 1) O 10 - C 11 0.68 0.77 0.020 19. BD ( 1) C 11 - H 16 /439. BD*( 1) C 12 - H 14 2.63 0.91 0.044 20. BD ( 1) C 11 - H 17 /200. RY*( 2) O 10 0.59 1.35 0.025 20. BD ( 1) C 11 - H 17 /434. BD*( 1) O 10 - C 11 0.68 0.77 0.020 20. BD ( 1) C 11 - H 17 /440. BD*( 1) C 12 - H 15 2.63 0.91 0.044 21. BD ( 1) C 12 - H 13 /434. BD*( 1) O 10 - C 11 4.27 0.76 0.051 22. BD ( 1) C 12 - H 14 /434. BD*( 1) O 10 - C 11 0.66 0.76 0.020 22. BD ( 1) C 12 - H 14 /436. BD*( 1) C 11 - H 16 2.48 0.89 0.042 23. BD ( 1) C 12 - H 15 /434. BD*( 1) O 10 - C 11 0.66 0.76 0.020 23. BD ( 1) C 12 - H 15 /437. BD*( 1) C 11 - H 17 2.48 0.89 0.042 24. BD ( 1) O 20 - C 21 / 96. RY*( 1) C 3 2.15 1.67 0.054 24. BD ( 1) O 20 - C 21 /422. BD*( 1) C 2 - C 3 0.90 1.18 0.029 24. BD ( 1) O 20 - C 21 /425. BD*( 1) C 3 - C 4 0.74 1.17 0.026 24. BD ( 1) O 20 - C 21 /427. BD*( 1) C 3 - O 23 1.91 1.07 0.041 24. BD ( 1) O 20 - C 21 /445. BD*( 1) C 22 - O 23 1.09 1.08 0.031 24. BD ( 1) O 20 - C 21 /447. BD*( 1) C 22 - H 25 0.93 1.18 0.030 25. BD ( 1) C 21 - C 22 /422. BD*( 1) C 2 - C 3 0.54 1.02 0.021 26. BD ( 1) C 21 - H 26 /426. BD*( 1) C 3 - O 20 2.11 0.79 0.037 26. BD ( 1) C 21 - H 26 /445. BD*( 1) C 22 - O 23 1.50 0.81 0.031 26. BD ( 1) C 21 - H 26 /446. BD*( 1) C 22 - H 24 0.61 0.90 0.021 27. BD ( 1) C 21 - H 27 /300. RY*( 1) O 20 0.85 1.46 0.032 27. BD ( 1) C 21 - H 27 /426. BD*( 1) C 3 - O 20 1.05 0.78 0.026 27. BD ( 1) C 21 - H 27 /446. BD*( 1) C 22 - H 24 2.00 0.89 0.038 27. BD ( 1) C 21 - H 27 /447. BD*( 1) C 22 - H 25 0.60 0.91 0.021 28. BD ( 1) C 22 - O 23 / 96. RY*( 1) C 3 2.34 1.67 0.056 28. BD ( 1) C 22 - O 23 /422. BD*( 1) C 2 - C 3 1.68 1.19 0.040 28. BD ( 1) C 22 - O 23 /426. BD*( 1) C 3 - O 20 1.85 1.06 0.040 28. BD ( 1) C 22 - O 23 /441. BD*( 1) O 20 - C 21 1.19 1.09 0.032 28. BD ( 1) C 22 - O 23 /443. BD*( 1) C 21 - H 26 0.98 1.18 0.030 29. BD ( 1) C 22 - H 24 /366. RY*( 1) O 23 0.75 1.37 0.029 29. BD ( 1) C 22 - H 24 /427. BD*( 1) C 3 - O 23 0.70 0.80 0.021 29. BD ( 1) C 22 - H 24 /443. BD*( 1) C 21 - H 26 0.56 0.91 0.020 29. BD ( 1) C 22 - H 24 /444. BD*( 1) C 21 - H 27 1.92 0.90 0.037 30. BD ( 1) C 22 - H 25 /367. RY*( 2) O 23 0.55 1.36 0.024 30. BD ( 1) C 22 - H 25 /427. BD*( 1) C 3 - O 23 2.49 0.80 0.040 30. BD ( 1) C 22 - H 25 /441. BD*( 1) O 20 - C 21 1.47 0.82 0.031 30. BD ( 1) C 22 - H 25 /444. BD*( 1) C 21 - H 27 0.62 0.91 0.021 31. CR ( 1) C 1 / 75. RY*( 2) C 2 0.53 10.85 0.068 31. CR ( 1) C 1 /156. RY*( 2) C 8 0.76 11.67 0.084 31. CR ( 1) C 1 /161. RY*( 7) C 8 0.71 10.94 0.079 31. CR ( 1) C 1 /290. RY*( 1) H 18 0.63 11.40 0.076 31. CR ( 1) C 1 /295. RY*( 1) H 19 0.64 11.44 0.077 31. CR ( 1) C 1 /431. BD*( 1) C 8 - O 9 0.73 10.66 0.079 32. CR ( 1) C 2 / 52. RY*( 1) C 1 0.57 10.92 0.071 32. CR ( 1) C 2 / 98. RY*( 3) C 3 1.59 11.19 0.119 33. CR ( 1) C 3 / 75. RY*( 2) C 2 0.81 10.97 0.084 33. CR ( 1) C 3 /120. RY*( 3) C 4 0.74 10.94 0.080 33. CR ( 1) C 3 /426. BD*( 1) C 3 - O 20 0.68 10.42 0.077 33. CR ( 1) C 3 /427. BD*( 1) C 3 - O 23 0.61 10.43 0.072 33. CR ( 1) C 3 /441. BD*( 1) O 20 - C 21 0.78 10.45 0.081 33. CR ( 1) C 3 /445. BD*( 1) C 22 - O 23 0.83 10.45 0.083 34. CR ( 1) C 4 / 97. RY*( 2) C 3 1.54 11.14 0.117 34. CR ( 1) C 4 / 98. RY*( 3) C 3 0.53 11.18 0.069 34. CR ( 1) C 4 /140. RY*( 1) H 5 0.57 11.16 0.071 34. CR ( 1) C 4 /145. RY*( 1) H 6 0.51 11.04 0.067 35. CR ( 1) C 8 / 52. RY*( 1) C 1 0.67 11.08 0.077 35. CR ( 1) C 8 /434. BD*( 1) O 10 - C 11 1.14 10.43 0.098 36. CR ( 1) O 9 /155. RY*( 1) C 8 6.89 19.94 0.332 36. CR ( 1) O 9 /419. BD*( 1) C 1 - C 8 0.71 19.23 0.106 37. CR ( 1) O 10 /155. RY*( 1) C 8 1.25 20.06 0.142 37. CR ( 1) O 10 /156. RY*( 2) C 8 1.52 20.59 0.158 37. CR ( 1) O 10 /221. RY*( 1) C 11 0.56 20.00 0.095 38. CR ( 1) C 11 /246. RY*( 4) C 12 0.76 10.86 0.081 38. CR ( 1) C 11 /433. BD*( 1) C 8 - O 10 0.76 10.47 0.082 38. CR ( 1) C 11 /434. BD*( 1) O 10 - C 11 1.53 10.35 0.113 39. CR ( 1) C 12 /222. RY*( 2) C 11 0.95 11.07 0.092 40. CR ( 1) O 20 / 96. RY*( 1) C 3 1.85 19.79 0.171 40. CR ( 1) O 20 / 97. RY*( 2) C 3 1.08 20.05 0.131 40. CR ( 1) O 20 /322. RY*( 1) C 21 1.30 19.75 0.143 41. CR ( 1) C 21 /348. RY*( 5) C 22 0.51 11.41 0.068 41. CR ( 1) C 21 /426. BD*( 1) C 3 - O 20 0.99 10.37 0.092 41. CR ( 1) C 21 /441. BD*( 1) O 20 - C 21 0.99 10.39 0.091 42. CR ( 1) C 22 /427. BD*( 1) C 3 - O 23 1.06 10.38 0.095 42. CR ( 1) C 22 /445. BD*( 1) C 22 - O 23 0.94 10.39 0.088 43. CR ( 1) O 23 / 96. RY*( 1) C 3 2.47 19.79 0.198 43. CR ( 1) O 23 / 98. RY*( 3) C 3 0.50 20.09 0.090 43. CR ( 1) O 23 /344. RY*( 1) C 22 1.34 19.75 0.145 44. LP ( 1) O 9 /155. RY*( 1) C 8 17.66 1.79 0.159 44. LP ( 1) O 9 /175. RY*( 21) C 8 1.47 3.70 0.066 44. LP ( 1) O 9 /419. BD*( 1) C 1 - C 8 2.25 1.08 0.044 44. LP ( 1) O 9 /433. BD*( 1) C 8 - O 10 1.18 1.06 0.032 45. LP ( 2) O 9 /156. RY*( 2) C 8 0.73 1.90 0.034 45. LP ( 2) O 9 /158. RY*( 4) C 8 1.59 3.12 0.065 45. LP ( 2) O 9 /181. RY*( 5) O 9 0.54 2.33 0.033 45. LP ( 2) O 9 /419. BD*( 1) C 1 - C 8 18.68 0.65 0.101 45. LP ( 2) O 9 /433. BD*( 1) C 8 - O 10 34.70 0.63 0.133 45. LP ( 2) O 9 /435. BD*( 1) C 11 - C 12 0.71 0.65 0.020 46. LP ( 1) O 10 /155. RY*( 1) C 8 2.42 1.67 0.057 46. LP ( 1) O 10 /156. RY*( 2) C 8 1.41 2.20 0.050 46. LP ( 1) O 10 /221. RY*( 1) C 11 1.35 1.62 0.042 46. LP ( 1) O 10 /222. RY*( 2) C 11 0.76 1.62 0.032 46. LP ( 1) O 10 /419. BD*( 1) C 1 - C 8 0.52 0.96 0.020 46. LP ( 1) O 10 /431. BD*( 1) C 8 - O 9 7.83 1.19 0.087 46. LP ( 1) O 10 /435. BD*( 1) C 11 - C 12 0.93 0.96 0.027 46. LP ( 1) O 10 /438. BD*( 1) C 12 - H 13 0.69 0.96 0.023 47. LP ( 2) O 10 /157. RY*( 3) C 8 1.41 2.74 0.058 47. LP ( 2) O 10 /223. RY*( 3) C 11 0.61 1.37 0.027 47. LP ( 2) O 10 /226. RY*( 6) C 11 0.55 1.90 0.030 47. LP ( 2) O 10 /432. BD*( 2) C 8 - O 9 48.66 0.33 0.114 47. LP ( 2) O 10 /436. BD*( 1) C 11 - H 16 4.53 0.71 0.053 47. LP ( 2) O 10 /437. BD*( 1) C 11 - H 17 4.53 0.71 0.053 48. LP ( 1) O 20 / 96. RY*( 1) C 3 2.93 1.44 0.058 48. LP ( 1) O 20 / 97. RY*( 2) C 3 1.34 1.70 0.043 48. LP ( 1) O 20 /322. RY*( 1) C 21 2.30 1.40 0.051 48. LP ( 1) O 20 /323. RY*( 2) C 21 0.65 1.62 0.029 48. LP ( 1) O 20 /427. BD*( 1) C 3 - O 23 3.95 0.84 0.052 48. LP ( 1) O 20 /442. BD*( 1) C 21 - C 22 1.87 0.92 0.037 48. LP ( 1) O 20 /443. BD*( 1) C 21 - H 26 1.43 0.95 0.033 49. LP ( 2) O 20 /323. RY*( 2) C 21 0.61 1.35 0.026 49. LP ( 2) O 20 /324. RY*( 3) C 21 0.53 1.56 0.026 49. LP ( 2) O 20 /422. BD*( 1) C 2 - C 3 4.78 0.69 0.052 49. LP ( 2) O 20 /423. BD*( 1) C 2 - H 28 0.60 0.71 0.019 49. LP ( 2) O 20 /425. BD*( 1) C 3 - C 4 5.17 0.67 0.053 49. LP ( 2) O 20 /430. BD*( 1) C 4 - H 7 0.82 0.70 0.022 49. LP ( 2) O 20 /442. BD*( 1) C 21 - C 22 0.74 0.65 0.020 49. LP ( 2) O 20 /443. BD*( 1) C 21 - H 26 2.85 0.68 0.040 49. LP ( 2) O 20 /444. BD*( 1) C 21 - H 27 7.56 0.68 0.065 50. LP ( 1) O 23 / 96. RY*( 1) C 3 3.91 1.45 0.068 50. LP ( 1) O 23 / 98. RY*( 3) C 3 0.75 1.74 0.033 50. LP ( 1) O 23 /344. RY*( 1) C 22 2.16 1.41 0.050 50. LP ( 1) O 23 /345. RY*( 2) C 22 0.66 1.62 0.029 50. LP ( 1) O 23 /422. BD*( 1) C 2 - C 3 0.52 0.96 0.020 50. LP ( 1) O 23 /425. BD*( 1) C 3 - C 4 0.65 0.95 0.022 50. LP ( 1) O 23 /426. BD*( 1) C 3 - O 20 2.63 0.84 0.042 50. LP ( 1) O 23 /442. BD*( 1) C 21 - C 22 1.10 0.93 0.029 50. LP ( 1) O 23 /447. BD*( 1) C 22 - H 25 2.12 0.96 0.041 51. LP ( 2) O 23 /422. BD*( 1) C 2 - C 3 2.03 0.69 0.034 51. LP ( 2) O 23 /425. BD*( 1) C 3 - C 4 6.60 0.68 0.060 51. LP ( 2) O 23 /426. BD*( 1) C 3 - O 20 3.81 0.57 0.042 51. LP ( 2) O 23 /429. BD*( 1) C 4 - H 6 0.91 0.71 0.023 51. LP ( 2) O 23 /442. BD*( 1) C 21 - C 22 2.43 0.66 0.036 51. LP ( 2) O 23 /446. BD*( 1) C 22 - H 24 7.67 0.68 0.065 51. LP ( 2) O 23 /447. BD*( 1) C 22 - H 25 0.84 0.69 0.022 432. BD*( 2) C 8 - O 9 /157. RY*( 3) C 8 0.86 2.40 0.121 432. BD*( 2) C 8 - O 9 /166. RY*( 12) C 8 0.86 1.08 0.082 432. BD*( 2) C 8 - O 9 /178. RY*( 2) O 9 0.71 0.60 0.055 432. BD*( 2) C 8 - O 9 /193. RY*( 17) O 9 0.57 1.49 0.078 432. BD*( 2) C 8 - O 9 /420. BD*( 1) C 1 - H 18 0.98 0.39 0.051 432. BD*( 2) C 8 - O 9 /421. BD*( 1) C 1 - H 19 0.96 0.39 0.050 433. BD*( 1) C 8 - O 10 /156. RY*( 2) C 8 1.22 1.27 0.152 433. BD*( 1) C 8 - O 10 /418. BD*( 1) C 1 - C 2 4.42 0.03 0.043 433. BD*( 1) C 8 - O 10 /420. BD*( 1) C 1 - H 18 1.10 0.03 0.022 433. BD*( 1) C 8 - O 10 /421. BD*( 1) C 1 - H 19 1.09 0.03 0.023 433. BD*( 1) C 8 - O 10 /422. BD*( 1) C 2 - C 3 2.20 0.02 0.023 433. BD*( 1) C 8 - O 10 /435. BD*( 1) C 11 - C 12 1.20 0.02 0.019 433. BD*( 1) C 8 - O 10 /436. BD*( 1) C 11 - H 16 0.57 0.02 0.013 433. BD*( 1) C 8 - O 10 /437. BD*( 1) C 11 - H 17 0.57 0.02 0.013 433. BD*( 1) C 8 - O 10 /438. BD*( 1) C 12 - H 13 1.33 0.02 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H16O4) 1. BD ( 1) C 1 - C 2 1.97938 -0.61197 433(v),425(v),97(v),155(v) 422(g),421(g),420(g),419(g) 424(g),423(g) 2. BD ( 1) C 1 - C 8 1.97777 -0.64471 434(v),422(v),431(g),177(v) 75(v),221(r),76(v),418(g) 201(v) 3. BD ( 1) C 1 - H 18 1.96281 -0.49919 432(v),423(v),431(v),74(v) 4. BD ( 1) C 1 - H 19 1.96315 -0.49901 432(v),424(v),431(v),74(v) 5. BD ( 1) C 2 - C 3 1.97588 -0.62757 445(v),428(v),419(v),118(v) 441(v),418(g),425(g),53(v) 52(v),300(v),367(v) 6. BD ( 1) C 2 - H 28 1.97000 -0.48741 426(v),420(v),54(v),98(v) 7. BD ( 1) C 2 - H 29 1.97072 -0.48728 427(v),421(v),54(v) 8. BD ( 1) C 3 - C 4 1.98338 -0.63138 418(v),76(v),441(v),422(g) 300(v),366(v) 9. BD ( 1) C 3 - O 20 1.98707 -0.81575 430(v),423(v),322(v),427(g) 443(v),323(v),324(v) 10. BD ( 1) C 3 - O 23 1.98664 -0.82757 424(v),429(v),345(v),447(v) 426(g),344(v),96(g),74(v) 11. BD ( 1) C 4 - H 5 1.98484 -0.50096 422(v),97(v),427(v) 12. BD ( 1) C 4 - H 6 1.98058 -0.49933 427(v),97(v) 13. BD ( 1) C 4 - H 7 1.98147 -0.50007 426(v) 14. BD ( 1) C 8 - O 9 1.99605 -1.09260 155(g),419(g) 15. BD ( 2) C 8 - O 9 1.99073 -0.38560 420(v),421(v),432(g),200(v) 16. BD ( 1) C 8 - O 10 1.99203 -0.91484 418(v),435(v),53(v),222(v) 243(r) 17. BD ( 1) O 10 - C 11 1.98875 -0.80836 419(v),155(v),438(v),161(v) 18. BD ( 1) C 11 - C 12 1.99129 -0.63658 433(v),199(v) 19. BD ( 1) C 11 - H 16 1.98532 -0.51704 439(v),434(g),200(v) 20. BD ( 1) C 11 - H 17 1.98532 -0.51704 440(v),434(g),200(v) 21. BD ( 1) C 12 - H 13 1.98192 -0.50729 434(v) 22. BD ( 1) C 12 - H 14 1.98802 -0.50633 436(v),434(v) 23. BD ( 1) C 12 - H 15 1.98802 -0.50633 437(v),434(v) 24. BD ( 1) O 20 - C 21 1.98426 -0.79752 96(v),427(v),445(v),447(v) 422(v),425(v) 25. BD ( 1) C 21 - C 22 1.99236 -0.63345 422(r) 26. BD ( 1) C 21 - H 26 1.98465 -0.52617 426(v),445(v),446(v) 27. BD ( 1) C 21 - H 27 1.98822 -0.52144 446(v),426(v),300(v),447(v) 28. BD ( 1) C 22 - O 23 1.98420 -0.80014 96(v),426(v),422(v),441(v) 443(v) 29. BD ( 1) C 22 - H 24 1.98847 -0.52510 444(v),366(v),427(v),443(v) 30. BD ( 1) C 22 - H 25 1.98386 -0.52997 427(v),441(v),444(v),367(v) 31. CR ( 1) C 1 1.99916 -10.03973 156(v),431(v),161(v),295(v) 290(v),75(v) 32. CR ( 1) C 2 1.99910 -10.02347 98(v),52(v) 33. CR ( 1) C 3 1.99914 -10.16053 445(v),75(v),441(v),120(v) 426(g),427(g) 34. CR ( 1) C 4 1.99920 -10.01504 97(v),140(v),98(v),145(v) 35. CR ( 1) C 8 1.99940 -10.18056 434(v),52(v) 36. CR ( 1) O 9 1.99973 -18.83929 155(v),419(v) 37. CR ( 1) O 10 1.99971 -18.96134 156(v),155(v),221(v) 38. CR ( 1) C 11 1.99921 -10.10323 434(g),433(v),246(v) 39. CR ( 1) C 12 1.99936 -10.02981 222(v) 40. CR ( 1) O 20 1.99974 -18.92335 96(v),322(v),97(v) 41. CR ( 1) C 21 1.99922 -10.10213 426(v),441(g),348(v) 42. CR ( 1) C 22 1.99922 -10.10336 427(v),445(g) 43. CR ( 1) O 23 1.99974 -18.92457 96(v),344(v),98(v) 44. LP ( 1) O 9 1.97846 -0.69479 155(v),419(v),175(v),433(v) 45. LP ( 2) O 9 1.85395 -0.26517 433(v),419(v),158(v),156(v) 435(r),181(g) 46. LP ( 1) O 10 1.96642 -0.57296 431(v),155(v),156(v),221(v) 435(v),222(v),438(r),419(v) 47. LP ( 2) O 10 1.79978 -0.32649 432(v),436(v),437(v),157(v) 223(v),226(v) 48. LP ( 1) O 20 1.96072 -0.57099 427(v),96(v),322(v),442(v) 443(v),97(v),323(v) 49. LP ( 2) O 20 1.92605 -0.30128 444(v),425(v),422(v),443(v) 430(r),442(v),323(v),423(r) 324(v) 50. LP ( 1) O 23 1.96142 -0.57960 96(v),426(v),344(v),447(v) 442(v),98(v),345(v),425(v) 422(v) 51. LP ( 2) O 23 1.91717 -0.30649 446(v),425(v),426(v),442(v) 422(v),429(r),447(v) 52. RY*( 1) C 1 0.00439 0.90137 53. RY*( 2) C 1 0.00283 0.90114 54. RY*( 3) C 1 0.00168 0.96621 55. RY*( 4) C 1 0.00092 1.50282 56. RY*( 5) C 1 0.00050 1.05723 57. RY*( 6) C 1 0.00035 1.30941 58. RY*( 7) C 1 0.00030 1.30872 59. RY*( 8) C 1 0.00019 2.93077 60. RY*( 9) C 1 0.00014 2.12741 61. RY*( 10) C 1 0.00012 2.92144 62. RY*( 11) C 1 0.00010 1.15689 63. RY*( 12) C 1 0.00006 1.77711 64. RY*( 13) C 1 0.00004 3.41105 65. RY*( 14) C 1 0.00003 1.36148 66. RY*( 15) C 1 0.00001 2.01280 67. RY*( 16) C 1 0.00002 3.12219 68. RY*( 17) C 1 0.00001 1.28540 69. RY*( 18) C 1 0.00000 2.62427 70. RY*( 19) C 1 0.00001 3.17273 71. RY*( 20) C 1 0.00001 2.28192 72. RY*( 21) C 1 0.00000 22.08616 73. RY*( 22) C 1 0.00000 3.52793 74. RY*( 1) C 2 0.00442 0.81795 75. RY*( 2) C 2 0.00413 0.80958 76. RY*( 3) C 2 0.00361 0.88033 77. RY*( 4) C 2 0.00105 1.05117 78. RY*( 5) C 2 0.00052 1.44750 79. RY*( 6) C 2 0.00046 1.64970 80. RY*( 7) C 2 0.00032 1.56820 81. RY*( 8) C 2 0.00019 3.13980 82. RY*( 9) C 2 0.00015 1.37202 83. RY*( 10) C 2 0.00012 2.26994 84. RY*( 11) C 2 0.00010 1.83092 85. RY*( 12) C 2 0.00007 1.33172 86. RY*( 13) C 2 0.00008 1.54804 87. RY*( 14) C 2 0.00005 2.74791 88. RY*( 15) C 2 0.00005 1.50035 89. RY*( 16) C 2 0.00002 3.30229 90. RY*( 17) C 2 0.00002 1.40023 91. RY*( 18) C 2 0.00002 2.38060 92. RY*( 19) C 2 0.00000 3.42935 93. RY*( 20) C 2 0.00001 3.03334 94. RY*( 21) C 2 0.00000 22.62898 95. RY*( 22) C 2 0.00000 3.48604 96. RY*( 1) C 3 0.00986 0.86908 97. RY*( 2) C 3 0.00625 1.12437 98. RY*( 3) C 3 0.00394 1.16531 99. RY*( 4) C 3 0.00161 1.98003 100. RY*( 5) C 3 0.00139 1.90276 101. RY*( 6) C 3 0.00120 1.92924 102. RY*( 7) C 3 0.00077 1.90104 103. RY*( 8) C 3 0.00072 2.16367 104. RY*( 9) C 3 0.00057 3.01970 105. RY*( 10) C 3 0.00036 2.21461 106. RY*( 11) C 3 0.00031 2.21994 107. RY*( 12) C 3 0.00019 2.03626 108. RY*( 13) C 3 0.00014 2.99496 109. RY*( 14) C 3 0.00011 2.37864 110. RY*( 15) C 3 0.00004 2.97012 111. RY*( 16) C 3 0.00002 3.88068 112. RY*( 17) C 3 0.00001 2.30484 113. RY*( 18) C 3 0.00001 2.48229 114. RY*( 19) C 3 0.00000 20.02138 115. RY*( 20) C 3 0.00000 2.09240 116. RY*( 21) C 3 0.00001 2.15659 117. RY*( 22) C 3 0.00001 3.14158 118. RY*( 1) C 4 0.00345 0.77215 119. RY*( 2) C 4 0.00180 0.77348 120. RY*( 3) C 4 0.00114 0.78212 121. RY*( 4) C 4 0.00041 1.13115 122. RY*( 5) C 4 0.00032 1.28686 123. RY*( 6) C 4 0.00021 1.02129 124. RY*( 7) C 4 0.00015 1.78757 125. RY*( 8) C 4 0.00011 1.42973 126. RY*( 9) C 4 0.00008 1.44395 127. RY*( 10) C 4 0.00006 1.38275 128. RY*( 11) C 4 0.00001 1.47456 129. RY*( 12) C 4 0.00001 3.00690 130. RY*( 13) C 4 0.00000 2.34780 131. RY*( 14) C 4 0.00000 3.28491 132. RY*( 15) C 4 0.00000 3.35440 133. RY*( 16) C 4 0.00001 1.47480 134. RY*( 17) C 4 0.00000 21.89711 135. RY*( 18) C 4 0.00001 2.96363 136. RY*( 19) C 4 0.00000 0.68871 137. RY*( 20) C 4 0.00000 2.29600 138. RY*( 21) C 4 0.00000 3.37046 139. RY*( 22) C 4 0.00000 3.47252 140. RY*( 1) H 5 0.00114 1.14894 141. RY*( 2) H 5 0.00015 1.95237 142. RY*( 3) H 5 0.00012 2.27018 143. RY*( 4) H 5 0.00012 1.97972 144. RY*( 5) H 5 0.00003 2.49120 145. RY*( 1) H 6 0.00086 1.02595 146. RY*( 2) H 6 0.00015 1.96989 147. RY*( 3) H 6 0.00011 2.22459 148. RY*( 4) H 6 0.00011 2.06578 149. RY*( 5) H 6 0.00003 2.60986 150. RY*( 1) H 7 0.00086 0.98707 151. RY*( 2) H 7 0.00016 1.99604 152. RY*( 3) H 7 0.00011 2.32108 153. RY*( 4) H 7 0.00010 2.02027 154. RY*( 5) H 7 0.00003 2.58261 155. RY*( 1) C 8 0.01908 1.09815 156. RY*( 2) C 8 0.00518 1.63084 157. RY*( 3) C 8 0.00256 2.41047 158. RY*( 4) C 8 0.00238 2.85288 159. RY*( 5) C 8 0.00098 1.33512 160. RY*( 6) C 8 0.00090 2.70530 161. RY*( 7) C 8 0.00068 0.90369 162. RY*( 8) C 8 0.00030 1.49154 163. RY*( 9) C 8 0.00019 0.97086 164. RY*( 10) C 8 0.00011 1.44134 165. RY*( 11) C 8 0.00010 11.88646 166. RY*( 12) C 8 0.00006 1.09037 167. RY*( 13) C 8 0.00004 1.84836 168. RY*( 14) C 8 0.00001 3.03803 169. RY*( 15) C 8 0.00001 8.33256 170. RY*( 16) C 8 0.00001 3.04065 171. RY*( 17) C 8 0.00001 4.71484 172. RY*( 18) C 8 0.00001 2.73189 173. RY*( 19) C 8 0.00001 2.72448 174. RY*( 20) C 8 0.00000 3.49546 175. RY*( 21) C 8 0.00000 3.00457 176. RY*( 22) C 8 0.00001 3.41841 177. RY*( 1) O 9 0.00241 1.01102 178. RY*( 2) O 9 0.00150 0.60382 179. RY*( 3) O 9 0.00052 1.76155 180. RY*( 4) O 9 0.00029 1.19646 181. RY*( 5) O 9 0.00018 2.06001 182. RY*( 6) O 9 0.00014 1.66135 183. RY*( 7) O 9 0.00013 2.33423 184. RY*( 8) O 9 0.00007 2.03820 185. RY*( 9) O 9 0.00003 1.82326 186. RY*( 10) O 9 0.00003 2.01406 187. RY*( 11) O 9 0.00003 2.37683 188. RY*( 12) O 9 0.00000 4.99725 189. RY*( 13) O 9 0.00000 49.53481 190. RY*( 14) O 9 0.00000 6.16925 191. RY*( 15) O 9 0.00000 3.53155 192. RY*( 16) O 9 0.00000 6.58720 193. RY*( 17) O 9 0.00000 1.49826 194. RY*( 18) O 9 0.00000 6.15255 195. RY*( 19) O 9 0.00000 5.10703 196. RY*( 20) O 9 0.00000 6.83881 197. RY*( 21) O 9 0.00000 1.27569 198. RY*( 22) O 9 0.00000 6.70558 199. RY*( 1) O 10 0.00484 0.81494 200. RY*( 2) O 10 0.00270 0.83183 201. RY*( 3) O 10 0.00157 1.05186 202. RY*( 4) O 10 0.00103 1.69771 203. RY*( 5) O 10 0.00069 1.36555 204. RY*( 6) O 10 0.00052 1.47637 205. RY*( 7) O 10 0.00027 1.05178 206. RY*( 8) O 10 0.00020 2.62456 207. RY*( 9) O 10 0.00009 2.09548 208. RY*( 10) O 10 0.00007 4.09542 209. RY*( 11) O 10 0.00005 4.07347 210. RY*( 12) O 10 0.00004 2.43638 211. RY*( 13) O 10 0.00004 2.88341 212. RY*( 14) O 10 0.00000 6.75565 213. RY*( 15) O 10 0.00000 49.43117 214. RY*( 16) O 10 0.00000 4.39352 215. RY*( 17) O 10 0.00000 1.54668 216. RY*( 18) O 10 0.00000 6.76969 217. RY*( 19) O 10 0.00000 4.95594 218. RY*( 20) O 10 0.00000 6.04915 219. RY*( 21) O 10 0.00001 3.20517 220. RY*( 22) O 10 0.00000 6.86241 221. RY*( 1) C 11 0.00398 1.04341 222. RY*( 2) C 11 0.00196 1.04214 223. RY*( 3) C 11 0.00182 1.04216 224. RY*( 4) C 11 0.00110 1.45960 225. RY*( 5) C 11 0.00076 1.25708 226. RY*( 6) C 11 0.00069 1.56872 227. RY*( 7) C 11 0.00033 1.98634 228. RY*( 8) C 11 0.00016 0.89449 229. RY*( 9) C 11 0.00015 1.71274 230. RY*( 10) C 11 0.00008 1.00673 231. RY*( 11) C 11 0.00004 2.26007 232. RY*( 12) C 11 0.00001 2.69852 233. RY*( 13) C 11 0.00000 1.57330 234. RY*( 14) C 11 0.00000 3.33462 235. RY*( 15) C 11 0.00001 1.77800 236. RY*( 16) C 11 0.00001 2.34507 237. RY*( 17) C 11 0.00000 22.47370 238. RY*( 18) C 11 0.00001 2.76413 239. RY*( 19) C 11 0.00000 1.00268 240. RY*( 20) C 11 0.00000 2.74827 241. RY*( 21) C 11 0.00000 2.36476 242. RY*( 22) C 11 0.00000 3.35397 243. RY*( 1) C 12 0.00226 0.81318 244. RY*( 2) C 12 0.00070 1.00758 245. RY*( 3) C 12 0.00047 1.63648 246. RY*( 4) C 12 0.00022 0.75307 247. RY*( 5) C 12 0.00011 1.46129 248. RY*( 6) C 12 0.00012 0.89424 249. RY*( 7) C 12 0.00003 1.36812 250. RY*( 8) C 12 0.00003 1.45572 251. RY*( 9) C 12 0.00000 1.90225 252. RY*( 10) C 12 0.00000 0.80936 253. RY*( 11) C 12 0.00000 2.80542 254. RY*( 12) C 12 0.00000 2.97488 255. RY*( 13) C 12 0.00000 23.17067 256. RY*( 14) C 12 0.00000 3.46629 257. RY*( 15) C 12 0.00001 1.59158 258. RY*( 16) C 12 0.00000 2.65414 259. RY*( 17) C 12 0.00001 1.83750 260. RY*( 18) C 12 0.00000 1.97434 261. RY*( 19) C 12 0.00000 0.42057 262. RY*( 20) C 12 0.00000 2.31088 263. RY*( 21) C 12 0.00000 1.96672 264. RY*( 22) C 12 0.00000 2.76133 265. RY*( 1) H 13 0.00055 0.92550 266. RY*( 2) H 13 0.00015 1.93639 267. RY*( 3) H 13 0.00010 1.93731 268. RY*( 4) H 13 0.00006 2.08889 269. RY*( 5) H 13 0.00001 2.68771 270. RY*( 1) H 14 0.00098 0.94777 271. RY*( 2) H 14 0.00019 1.93351 272. RY*( 3) H 14 0.00011 2.01972 273. RY*( 4) H 14 0.00007 2.04725 274. RY*( 5) H 14 0.00004 2.66529 275. RY*( 1) H 15 0.00098 0.94722 276. RY*( 2) H 15 0.00019 1.93345 277. RY*( 3) H 15 0.00011 2.01976 278. RY*( 4) H 15 0.00007 2.04742 279. RY*( 5) H 15 0.00004 2.66557 280. RY*( 1) H 16 0.00131 0.74102 281. RY*( 2) H 16 0.00030 2.14973 282. RY*( 3) H 16 0.00008 2.13277 283. RY*( 4) H 16 0.00007 2.36898 284. RY*( 5) H 16 0.00004 2.75319 285. RY*( 1) H 17 0.00131 0.74055 286. RY*( 2) H 17 0.00030 2.15118 287. RY*( 3) H 17 0.00008 2.13241 288. RY*( 4) H 17 0.00007 2.36928 289. RY*( 5) H 17 0.00004 2.75301 290. RY*( 1) H 18 0.00140 1.36188 291. RY*( 2) H 18 0.00023 1.78817 292. RY*( 3) H 18 0.00019 2.23748 293. RY*( 4) H 18 0.00008 2.18763 294. RY*( 5) H 18 0.00004 2.64620 295. RY*( 1) H 19 0.00152 1.39637 296. RY*( 2) H 19 0.00024 1.75060 297. RY*( 3) H 19 0.00019 2.25934 298. RY*( 4) H 19 0.00008 2.16908 299. RY*( 5) H 19 0.00004 2.68955 300. RY*( 1) O 20 0.00411 0.94158 301. RY*( 2) O 20 0.00253 0.76096 302. RY*( 3) O 20 0.00157 1.25460 303. RY*( 4) O 20 0.00120 0.47721 304. RY*( 5) O 20 0.00048 1.42209 305. RY*( 6) O 20 0.00042 1.48688 306. RY*( 7) O 20 0.00022 1.92371 307. RY*( 8) O 20 0.00012 2.31628 308. RY*( 9) O 20 0.00009 2.45173 309. RY*( 10) O 20 0.00008 2.75558 310. RY*( 11) O 20 0.00005 3.99606 311. RY*( 12) O 20 0.00002 5.08063 312. RY*( 13) O 20 0.00002 3.27278 313. RY*( 14) O 20 0.00000 4.28895 314. RY*( 15) O 20 0.00001 2.12973 315. RY*( 16) O 20 0.00000 6.47534 316. RY*( 17) O 20 0.00001 4.43221 317. RY*( 18) O 20 0.00001 6.34704 318. RY*( 19) O 20 0.00000 49.26884 319. RY*( 20) O 20 0.00000 6.41523 320. RY*( 21) O 20 0.00000 4.72959 321. RY*( 22) O 20 0.00000 5.72686 322. RY*( 1) C 21 0.00377 0.82738 323. RY*( 2) C 21 0.00255 1.04840 324. RY*( 3) C 21 0.00181 1.25479 325. RY*( 4) C 21 0.00084 1.42819 326. RY*( 5) C 21 0.00047 1.33258 327. RY*( 6) C 21 0.00037 1.59034 328. RY*( 7) C 21 0.00028 1.47477 329. RY*( 8) C 21 0.00015 2.27876 330. RY*( 9) C 21 0.00011 1.95111 331. RY*( 10) C 21 0.00009 2.00234 332. RY*( 11) C 21 0.00004 2.20361 333. RY*( 12) C 21 0.00004 1.83304 334. RY*( 13) C 21 0.00002 1.92154 335. RY*( 14) C 21 0.00000 2.77519 336. RY*( 15) C 21 0.00001 1.36740 337. RY*( 16) C 21 0.00000 2.83961 338. RY*( 17) C 21 0.00001 1.67553 339. RY*( 18) C 21 0.00000 1.38943 340. RY*( 19) C 21 0.00000 22.13719 341. RY*( 20) C 21 0.00000 3.08941 342. RY*( 21) C 21 0.00000 2.56118 343. RY*( 22) C 21 0.00000 2.97281 344. RY*( 1) C 22 0.00362 0.83006 345. RY*( 2) C 22 0.00244 1.04523 346. RY*( 3) C 22 0.00193 1.36892 347. RY*( 4) C 22 0.00075 1.59975 348. RY*( 5) C 22 0.00048 1.31094 349. RY*( 6) C 22 0.00041 1.62721 350. RY*( 7) C 22 0.00025 1.43854 351. RY*( 8) C 22 0.00016 2.15497 352. RY*( 9) C 22 0.00013 2.40553 353. RY*( 10) C 22 0.00008 1.29402 354. RY*( 11) C 22 0.00006 2.15852 355. RY*( 12) C 22 0.00002 1.62241 356. RY*( 13) C 22 0.00003 2.48535 357. RY*( 14) C 22 0.00001 1.07205 358. RY*( 15) C 22 0.00001 2.43302 359. RY*( 16) C 22 0.00000 2.76486 360. RY*( 17) C 22 0.00000 1.58478 361. RY*( 18) C 22 0.00001 2.19811 362. RY*( 19) C 22 0.00000 22.74662 363. RY*( 20) C 22 0.00000 2.69224 364. RY*( 21) C 22 0.00001 1.81895 365. RY*( 22) C 22 0.00000 3.36535 366. RY*( 1) O 23 0.00439 0.84725 367. RY*( 2) O 23 0.00230 0.83048 368. RY*( 3) O 23 0.00147 1.25185 369. RY*( 4) O 23 0.00114 0.58762 370. RY*( 5) O 23 0.00062 1.36065 371. RY*( 6) O 23 0.00048 1.41398 372. RY*( 7) O 23 0.00025 1.66874 373. RY*( 8) O 23 0.00011 2.37781 374. RY*( 9) O 23 0.00011 2.57411 375. RY*( 10) O 23 0.00008 2.10953 376. RY*( 11) O 23 0.00004 3.72433 377. RY*( 12) O 23 0.00004 3.51983 378. RY*( 13) O 23 0.00002 2.53141 379. RY*( 14) O 23 0.00000 6.27397 380. RY*( 15) O 23 0.00001 5.16741 381. RY*( 16) O 23 0.00000 6.06915 382. RY*( 17) O 23 0.00000 4.80723 383. RY*( 18) O 23 0.00000 5.65402 384. RY*( 19) O 23 0.00000 4.69574 385. RY*( 20) O 23 0.00000 6.25243 386. RY*( 21) O 23 0.00000 48.95003 387. RY*( 22) O 23 0.00000 5.08337 388. RY*( 1) H 24 0.00147 0.76460 389. RY*( 2) H 24 0.00028 2.06554 390. RY*( 3) H 24 0.00011 2.30069 391. RY*( 4) H 24 0.00007 2.30485 392. RY*( 5) H 24 0.00005 2.76408 393. RY*( 1) H 25 0.00079 0.70550 394. RY*( 2) H 25 0.00026 2.10362 395. RY*( 3) H 25 0.00010 2.17017 396. RY*( 4) H 25 0.00004 2.51114 397. RY*( 5) H 25 0.00005 2.65699 398. RY*( 1) H 26 0.00107 0.60924 399. RY*( 2) H 26 0.00029 2.15058 400. RY*( 3) H 26 0.00009 2.16811 401. RY*( 4) H 26 0.00005 2.41279 402. RY*( 5) H 26 0.00004 2.76934 403. RY*( 1) H 27 0.00149 0.82235 404. RY*( 2) H 27 0.00032 2.03001 405. RY*( 3) H 27 0.00010 2.17984 406. RY*( 4) H 27 0.00006 2.43280 407. RY*( 5) H 27 0.00005 2.71388 408. RY*( 1) H 28 0.00099 1.05715 409. RY*( 2) H 28 0.00020 1.98293 410. RY*( 3) H 28 0.00016 2.32721 411. RY*( 4) H 28 0.00009 2.22580 412. RY*( 5) H 28 0.00003 2.87124 413. RY*( 1) H 29 0.00096 1.02416 414. RY*( 2) H 29 0.00020 2.01946 415. RY*( 3) H 29 0.00017 2.34084 416. RY*( 4) H 29 0.00008 2.22337 417. RY*( 5) H 29 0.00003 2.88012 418. BD*( 1) C 1 - C 2 0.01086 0.39336 419. BD*( 1) C 1 - C 8 0.05767 0.38639 420. BD*( 1) C 1 - H 18 0.01372 0.39600 421. BD*( 1) C 1 - H 19 0.01364 0.39791 422. BD*( 1) C 2 - C 3 0.03817 0.38504 423. BD*( 1) C 2 - H 28 0.01250 0.40452 424. BD*( 1) C 2 - H 29 0.01196 0.40483 425. BD*( 1) C 3 - C 4 0.03852 0.37148 426. BD*( 1) C 3 - O 20 0.07107 0.26310 427. BD*( 1) C 3 - O 23 0.06350 0.27302 428. BD*( 1) C 4 - H 5 0.00531 0.40201 429. BD*( 1) C 4 - H 6 0.00598 0.40259 430. BD*( 1) C 4 - H 7 0.00665 0.40190 431. BD*( 1) C 8 - O 9 0.02276 0.62009 432. BD*( 2) C 8 - O 9 0.22117 0.00788 420(v),421(v),166(g),157(g) 178(g),193(g) 433. BD*( 1) C 8 - O 10 0.10138 0.36418 418(v),422(r),434(g),438(r) 156(g),435(v),420(v),421(v) 434. BD*( 1) O 10 - C 11 0.03407 0.25106 435. BD*( 1) C 11 - C 12 0.00722 0.38503 436. BD*( 1) C 11 - H 16 0.02094 0.38651 437. BD*( 1) C 11 - H 17 0.02094 0.38651 438. BD*( 1) C 12 - H 13 0.00434 0.38901 439. BD*( 1) C 12 - H 14 0.00845 0.39379 440. BD*( 1) C 12 - H 15 0.00846 0.39378 441. BD*( 1) O 20 - C 21 0.01674 0.28589 442. BD*( 1) C 21 - C 22 0.02469 0.35344 443. BD*( 1) C 21 - H 26 0.01875 0.38334 444. BD*( 1) C 21 - H 27 0.02892 0.37728 445. BD*( 1) C 22 - O 23 0.01775 0.28506 446. BD*( 1) C 22 - H 24 0.02955 0.37281 447. BD*( 1) C 22 - H 25 0.01558 0.38450 ------------------------------- Total Lewis 100.85309 ( 98.8756%) Valence non-Lewis 0.95126 ( 0.9326%) Rydberg non-Lewis 0.19564 ( 0.1918%) ------------------------------- Total unit 1 102.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\31-May-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H16O4 e thyl levulinate acetal\\0,1\C\C,1,1.523069609\C,2,1.526760167,1,113.67 84518\C,3,1.524961454,2,111.8427059,1,177.1153506,0\H,4,1.090797504,3, 110.3598071,2,176.5894776,0\H,4,1.090992023,3,110.0679104,2,-63.960720 09,0\H,4,1.091218467,3,110.3291948,2,56.29543446,0\C,1,1.51087309,2,11 2.9120869,3,-179.6351188,0\O,8,1.206837985,1,125.8125559,2,0.13291799, 0\O,8,1.350377156,1,110.8552745,2,-179.8672446,0\C,10,1.447539606,8,11 6.2031523,1,179.9983662,0\C,11,1.513060045,10,107.682404,8,-179.998106 4,0\H,12,1.092390984,11,109.658016,10,179.9992217,0\H,12,1.091518479,1 1,111.0618405,10,-60.37172772,0\H,12,1.091518688,11,111.0616993,10,60. 36967459,0\H,11,1.091333861,10,108.6049568,8,-58.45021757,0\H,11,1.091 336667,10,108.6075005,8,58.4542545,0\H,1,1.093178154,2,110.8057625,3,- 58.67871268,0\H,1,1.092685478,2,111.0014838,3,59.10211816,0\O,3,1.4408 55786,4,108.6074747,5,-60.98893031,0\C,20,1.427324003,3,109.1609397,4, 115.6732817,0\C,21,1.523727634,20,103.4080108,3,-17.08275,0\O,3,1.4287 64257,4,110.9636513,5,54.88292281,0\H,22,1.096175108,23,111.0017905,3, 84.98064007,0\H,22,1.089549646,23,108.2665317,3,-155.1776526,0\H,21,1. 091205304,22,113.4880529,23,149.0505258,0\H,21,1.095508629,22,111.5228 193,23,-87.11200878,0\H,2,1.091992724,1,110.070642,8,58.77048774,0\H,2 ,1.091728156,1,109.9160949,8,-58.19624649,0\\Version=ES64L-G16RevC.01\ State=1-A\HF=-653.7036707\RMSD=3.282e-09\Dipole=0.8640253,-0.0649725,- 0.5513112\Quadrupole=1.4400157,-4.4853818,3.0453661,-0.5838928,5.30251 6,-0.1543447\PG=C01 [X(C9H16O4)]\\@ The archive entry for this job was punched. When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 19 minutes 12.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun May 31 12:03:27 2026.