Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385140/Gau-250942.inp" -scrdir="/scratch/webmo-1704971/385140/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 250943. 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 17-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) SCRF=(PCM,Solvent =Water) temperature=373 ---------------------------------------------------------------------- 1/38=1,112=373000,172=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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------------------------------------------- C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100) ----------------------------------------------------------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 5 B6 6 A5 4 D4 0 C 2 B7 3 A6 4 D5 0 H 8 B8 2 A7 3 D6 0 H 7 B9 8 A8 2 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 C 6 B15 5 A14 4 D13 0 H 16 B16 6 A15 5 D14 0 H 16 B17 17 A16 6 D15 0 C 16 B18 17 A17 18 D16 0 O 19 B19 16 A18 17 D17 0 O 19 B20 16 A19 17 D18 0 Cl 16 B21 17 A20 18 D19 0 Variables: B1 1.51032 B2 1.39881 B3 1.3902 B4 1.42083 B5 1.31111 B6 1.41953 B7 1.39885 B8 1.08688 B9 1.08549 B10 1.08517 B11 1.08698 B12 1.09298 B13 1.09599 B14 1.09241 B15 2.18896 B16 1.07269 B17 1.07417 B18 1.52181 B19 1.25732 B20 1.25751 B21 2.25564 A1 121.52404 A2 122.03792 A3 121.74613 A4 122.82009 A5 121.59259 A6 116.80855 A7 119.1135 A8 120.02079 A9 118.56166 A10 118.83531 A11 111.52732 A12 111.92593 A13 111.30668 A14 114.68183 A15 83.06106 A16 118.94989 A17 119.77438 A18 116.32031 A19 116.41722 A20 91.29734 D1 -178.17373 D2 -0.30356 D3 179.16025 D4 179.50504 D5 0.45565 D6 179.67297 D7 179.61746 D8 -0.38416 D9 179.94934 D10 -36.43671 D11 83.35121 D12 -156.83344 D13 52.96992 D14 -119.51485 D15 -79.77961 D16 166.32264 D17 5.39576 D18 -174.80813 D19 -92.37208 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 1.510319 3 6 0 1.192378 0.000000 2.241697 4 6 0 1.205159 -0.037557 3.631329 5 6 0 0.003904 -0.071781 4.389336 6 8 0 -0.008495 -0.123619 5.699358 7 6 0 -1.198064 -0.056640 3.634288 8 6 0 -1.190388 -0.029864 2.244393 9 1 0 -2.139026 -0.025491 1.713945 10 1 0 -2.140892 -0.073176 4.171957 11 1 0 2.152757 -0.048708 4.160035 12 1 0 2.139651 0.026060 1.709232 13 1 0 0.817981 0.603877 -0.401065 14 1 0 0.117718 -1.009874 -0.409250 15 1 0 -0.935679 0.400386 -0.396939 16 6 0 1.175008 1.430617 6.686880 17 1 0 1.710831 0.589320 7.081556 18 1 0 1.387465 1.759651 5.686660 19 6 0 -0.067660 1.938850 7.403382 20 8 0 -0.341269 1.391012 8.501496 21 8 0 -0.703774 2.861934 6.833650 22 17 0 2.692834 2.863512 7.541812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510319 0.000000 3 C 2.539089 1.398813 0.000000 4 C 3.826274 2.439775 1.390198 0.000000 5 C 4.389925 2.879915 2.455601 1.420830 0.000000 6 O 5.700705 4.190871 3.662348 2.399397 1.311106 7 C 3.827090 2.439223 2.767079 2.403301 1.419527 8 C 2.540712 1.398850 2.382955 2.768085 2.455376 9 H 2.741111 2.148848 3.373044 3.854877 3.428121 10 H 4.689776 3.416590 3.852524 3.389632 2.155784 11 H 4.684295 3.414341 2.145861 1.085171 2.161175 12 H 2.738660 2.149035 1.086980 2.138172 3.428403 13 H 1.092984 2.164982 2.736610 4.101408 4.905831 14 H 1.095987 2.172199 3.033523 4.295836 4.890747 15 H 1.092412 2.161813 3.413405 4.582785 4.900427 16 C 6.938420 5.497644 4.669755 3.390108 2.984525 17 H 7.309082 5.857724 4.903094 3.542986 3.255565 18 H 6.112245 4.739542 3.873267 2.736344 2.636557 19 C 7.653352 6.204185 5.655955 4.444619 3.623842 20 O 8.621300 7.136381 6.593335 5.305730 4.378215 21 O 7.442092 6.084720 5.733418 4.722915 3.883576 22 Cl 8.504704 7.199303 6.208244 5.091292 5.077833 6 7 8 9 10 6 O 0.000000 7 C 2.384130 0.000000 8 C 3.652731 1.390174 0.000000 9 H 4.520211 2.138714 1.086880 0.000000 10 H 2.623474 1.085489 2.149613 2.458475 0.000000 11 H 2.654456 3.391824 3.853136 4.939969 4.293735 12 H 4.534098 3.853962 3.373231 4.278990 4.939424 13 H 6.198990 4.559034 3.381364 3.689616 5.488703 14 H 6.173854 4.357768 3.116630 3.251132 5.192897 15 H 6.188625 4.065527 2.688239 2.466830 4.748853 16 C 2.188956 4.142670 5.240590 6.150866 4.425090 17 H 2.318369 4.556599 5.674382 6.634052 4.872416 18 H 2.344263 3.767772 4.657992 5.604047 4.254748 19 C 2.676000 4.412014 5.634849 6.365445 4.334588 20 O 3.202628 5.149710 6.472343 7.163048 4.911965 21 O 3.268571 4.358705 5.446151 6.050500 4.214830 22 Cl 4.428856 6.239801 7.177304 8.102916 6.583690 11 12 13 14 15 11 H 0.000000 12 H 2.451978 0.000000 13 H 4.796991 2.556176 0.000000 14 H 5.093485 3.106338 1.759155 0.000000 15 H 5.523235 3.746162 1.765431 1.760292 0.000000 16 C 3.086963 5.261206 7.144923 7.578187 7.463032 17 H 3.022857 5.418765 7.535716 7.823529 7.935213 18 H 2.487251 4.403528 6.222582 6.814884 6.652426 19 C 4.404536 6.399557 7.967177 8.352638 7.997833 20 O 5.209726 7.358866 9.012160 9.239931 8.973116 21 O 4.876456 6.510523 7.730178 8.253808 7.641624 22 Cl 4.495457 6.509696 8.468195 9.211609 9.069557 16 17 18 19 20 16 C 0.000000 17 H 1.072687 0.000000 18 H 1.074169 1.849317 0.000000 19 C 1.521808 2.255623 2.257573 0.000000 20 O 2.365058 2.621079 3.323811 1.257316 0.000000 21 O 2.366439 3.325139 2.627526 1.257506 2.253161 22 Cl 2.255636 2.519547 2.522714 2.914530 3.506427 21 22 21 O 0.000000 22 Cl 3.469645 0.000000 Stoichiometry C9H9ClO3(2-) Framework group C1[X(C9H9ClO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926652 0.738708 0.663497 2 6 0 -3.545359 0.315160 0.223383 3 6 0 -2.646979 1.225539 -0.343011 4 6 0 -1.386962 0.839723 -0.785903 5 6 0 -0.937076 -0.503992 -0.682022 6 8 0 0.240206 -0.894108 -1.107245 7 6 0 -1.853564 -1.413452 -0.092117 8 6 0 -3.113719 -1.010741 0.334985 9 1 0 -3.779869 -1.748507 0.774591 10 1 0 -1.549165 -2.449814 0.015495 11 1 0 -0.725017 1.575548 -1.230859 12 1 0 -2.942376 2.266647 -0.444795 13 1 0 -4.921229 1.746172 1.087290 14 1 0 -5.637494 0.746604 -0.170667 15 1 0 -5.327343 0.060719 1.420558 16 6 0 1.923977 0.270107 -0.331974 17 1 0 2.088813 0.479919 -1.370947 18 1 0 1.167132 0.820063 0.195827 19 6 0 2.520885 -0.984149 0.289671 20 8 0 3.277664 -1.665783 -0.447556 21 8 0 2.205738 -1.221118 1.483760 22 17 0 3.507669 1.758195 0.272517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3013826 0.2929746 0.2619412 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 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 0.8588500000D+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 **** 22 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 413 symmetry adapted basis functions of A symmetry. 413 basis functions, 635 primitive gaussians, 439 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 805.8170685807 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 413 RedAO= T EigKep= 2.18D-06 NBF= 413 NBsUse= 413 1.00D-06 EigRej= -1.00D+00 NBFU= 413 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. Inv3: Mode=1 IEnd= 12060075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1358 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-14 for 1318 1299. Error on total polarization charges = 0.03104 SCF Done: E(RB3LYP) = -1034.73682311 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.48128 -19.05559 -19.05525 -19.05501 -10.25169 Alpha occ. eigenvalues -- -10.21962 -10.19847 -10.15731 -10.15650 -10.15638 Alpha occ. eigenvalues -- -10.15623 -10.14558 -10.14498 -9.39511 -7.15625 Alpha occ. eigenvalues -- -7.15180 -7.15175 -1.01733 -0.95903 -0.92919 Alpha occ. eigenvalues -- -0.83136 -0.75784 -0.74015 -0.72866 -0.68414 Alpha occ. eigenvalues -- -0.65423 -0.59178 -0.55836 -0.50509 -0.47306 Alpha occ. eigenvalues -- -0.45522 -0.44533 -0.43691 -0.42745 -0.41172 Alpha occ. eigenvalues -- -0.40610 -0.40150 -0.39072 -0.37957 -0.37556 Alpha occ. eigenvalues -- -0.36299 -0.33958 -0.32947 -0.30855 -0.28755 Alpha occ. eigenvalues -- -0.27347 -0.27177 -0.24633 -0.24309 -0.24125 Alpha occ. eigenvalues -- -0.22904 -0.22330 -0.18132 Alpha virt. eigenvalues -- -0.04267 -0.00201 0.00809 0.01753 0.01922 Alpha virt. eigenvalues -- 0.02656 0.03468 0.04364 0.04696 0.04948 Alpha virt. eigenvalues -- 0.05730 0.06154 0.06342 0.06978 0.07278 Alpha virt. eigenvalues -- 0.08025 0.08530 0.08911 0.09717 0.10035 Alpha virt. eigenvalues -- 0.10354 0.11148 0.11494 0.11917 0.12805 Alpha virt. eigenvalues -- 0.13486 0.13896 0.14011 0.15332 0.15546 Alpha virt. eigenvalues -- 0.16263 0.16465 0.17219 0.17312 0.17618 Alpha virt. eigenvalues -- 0.18612 0.19206 0.19984 0.20198 0.20711 Alpha virt. eigenvalues -- 0.21476 0.21747 0.22081 0.22297 0.22933 Alpha virt. eigenvalues -- 0.23259 0.23612 0.24277 0.24636 0.24892 Alpha virt. eigenvalues -- 0.26120 0.26339 0.26660 0.27681 0.27813 Alpha virt. eigenvalues -- 0.28234 0.28424 0.29176 0.29603 0.31013 Alpha virt. eigenvalues -- 0.31452 0.32149 0.32549 0.33479 0.34601 Alpha virt. eigenvalues -- 0.35224 0.35889 0.36801 0.37360 0.39060 Alpha virt. eigenvalues -- 0.39502 0.40435 0.42110 0.43467 0.44737 Alpha virt. eigenvalues -- 0.44863 0.46400 0.47277 0.47707 0.48351 Alpha virt. eigenvalues -- 0.48836 0.49118 0.50596 0.51733 0.52856 Alpha virt. eigenvalues -- 0.53325 0.53585 0.53958 0.54685 0.55144 Alpha virt. eigenvalues -- 0.55799 0.56344 0.57322 0.58109 0.59597 Alpha virt. eigenvalues -- 0.60838 0.61109 0.62424 0.63000 0.64055 Alpha virt. eigenvalues -- 0.64500 0.65359 0.65656 0.67027 0.67867 Alpha virt. eigenvalues -- 0.68633 0.69263 0.69757 0.70099 0.71353 Alpha virt. eigenvalues -- 0.71952 0.72643 0.73849 0.74611 0.74866 Alpha virt. eigenvalues -- 0.75366 0.77045 0.78430 0.79200 0.79628 Alpha virt. eigenvalues -- 0.80376 0.81362 0.82347 0.82874 0.83182 Alpha virt. eigenvalues -- 0.84331 0.84977 0.86844 0.87834 0.88499 Alpha virt. eigenvalues -- 0.88916 0.90409 0.91016 0.93740 0.94152 Alpha virt. eigenvalues -- 0.96317 0.99048 1.00961 1.03255 1.03705 Alpha virt. eigenvalues -- 1.05802 1.05947 1.08304 1.09643 1.10380 Alpha virt. eigenvalues -- 1.12607 1.12927 1.14481 1.15780 1.17652 Alpha virt. eigenvalues -- 1.18082 1.19340 1.20687 1.21514 1.21654 Alpha virt. eigenvalues -- 1.23133 1.25251 1.26707 1.27757 1.28364 Alpha virt. eigenvalues -- 1.29118 1.29803 1.33173 1.33687 1.34336 Alpha virt. eigenvalues -- 1.35031 1.36489 1.37365 1.37833 1.39074 Alpha virt. eigenvalues -- 1.40150 1.41391 1.41983 1.45339 1.49875 Alpha virt. eigenvalues -- 1.53181 1.55006 1.56896 1.58464 1.59522 Alpha virt. eigenvalues -- 1.61772 1.65112 1.66092 1.67134 1.69500 Alpha virt. eigenvalues -- 1.70460 1.71377 1.72482 1.76167 1.77561 Alpha virt. eigenvalues -- 1.79457 1.81075 1.82252 1.83279 1.84445 Alpha virt. eigenvalues -- 1.85160 1.86473 1.88597 1.92019 1.95352 Alpha virt. eigenvalues -- 1.96654 2.01378 2.02328 2.06648 2.07792 Alpha virt. eigenvalues -- 2.15841 2.19822 2.22471 2.23062 2.25011 Alpha virt. eigenvalues -- 2.25564 2.27867 2.28982 2.31020 2.32230 Alpha virt. eigenvalues -- 2.35979 2.36745 2.37318 2.38792 2.41351 Alpha virt. eigenvalues -- 2.42387 2.42817 2.45050 2.45766 2.49935 Alpha virt. eigenvalues -- 2.50818 2.51941 2.53198 2.57180 2.60728 Alpha virt. eigenvalues -- 2.62328 2.66533 2.68155 2.68730 2.69357 Alpha virt. eigenvalues -- 2.71581 2.72796 2.74203 2.74527 2.76925 Alpha virt. eigenvalues -- 2.78484 2.79191 2.80575 2.83520 2.85345 Alpha virt. eigenvalues -- 2.90282 2.90552 2.91364 2.95469 2.96422 Alpha virt. eigenvalues -- 2.99371 3.03337 3.05857 3.08381 3.08862 Alpha virt. eigenvalues -- 3.10618 3.13079 3.14428 3.15575 3.17852 Alpha virt. eigenvalues -- 3.20050 3.24496 3.26468 3.29660 3.29878 Alpha virt. eigenvalues -- 3.34228 3.34741 3.35123 3.36566 3.37598 Alpha virt. eigenvalues -- 3.39165 3.40176 3.41021 3.42599 3.44532 Alpha virt. eigenvalues -- 3.46372 3.48699 3.49401 3.49918 3.52351 Alpha virt. eigenvalues -- 3.53574 3.55057 3.55501 3.58937 3.59335 Alpha virt. eigenvalues -- 3.60260 3.61633 3.63921 3.65736 3.66883 Alpha virt. eigenvalues -- 3.68627 3.70392 3.73607 3.75421 3.76067 Alpha virt. eigenvalues -- 3.79513 3.79924 3.81871 3.85843 3.87757 Alpha virt. eigenvalues -- 3.89805 3.95798 3.96623 3.98558 4.08165 Alpha virt. eigenvalues -- 4.10216 4.11039 4.15064 4.16306 4.20076 Alpha virt. eigenvalues -- 4.26439 4.32004 4.37135 4.48387 4.55365 Alpha virt. eigenvalues -- 4.69251 4.80314 4.86724 5.10036 5.15064 Alpha virt. eigenvalues -- 5.20954 5.21781 5.24450 5.29405 5.46383 Alpha virt. eigenvalues -- 5.84809 5.99818 6.11659 6.80602 6.87335 Alpha virt. eigenvalues -- 6.90380 6.90739 6.98046 7.03970 7.07613 Alpha virt. eigenvalues -- 7.12585 7.14360 7.18217 7.27377 7.28933 Alpha virt. eigenvalues -- 7.32859 7.37809 7.40925 9.80167 23.68948 Alpha virt. eigenvalues -- 23.89048 23.94927 24.03670 24.08195 24.10428 Alpha virt. eigenvalues -- 24.13332 24.15165 24.23406 25.91221 25.94355 Alpha virt. eigenvalues -- 26.50747 50.02132 50.08232 50.11059 215.79201 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.48128 -19.05559 -19.05525 -19.05501 -10.25169 1 1 C 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 2 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 3 2PX -0.00000 -0.00001 0.00001 -0.00000 -0.00000 4 2PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 5 2PZ 0.00000 0.00001 0.00000 -0.00000 0.00000 6 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20 O 0.000025 0.000509 -0.001570 0.016087 -0.000435 -0.003934 21 O -0.000047 -0.000336 0.005365 -0.038985 0.015916 -0.004398 22 Cl -0.000711 -0.004887 0.002804 0.020081 -0.044595 0.042451 7 8 9 10 11 12 1 C 0.114652 -0.175789 -0.001525 0.001765 0.001482 -0.001999 2 C 0.792346 -0.220131 -0.094998 0.031377 0.037280 -0.089970 3 C -0.797443 0.211266 0.036454 -0.017228 -0.085626 0.407204 4 C -1.180392 -0.477889 -0.022297 0.048631 0.460037 -0.024842 5 C -1.014478 0.656132 0.014997 -0.110891 -0.116912 0.016261 6 O -0.359620 0.001151 -0.000888 0.008507 0.006684 -0.000936 7 C 9.326383 -1.236855 -0.027457 0.459534 0.053077 -0.024635 8 C -1.236855 7.380369 0.421293 -0.081553 -0.018112 0.044561 9 H -0.027457 0.421293 0.593708 -0.007640 0.000126 -0.000569 10 H 0.459534 -0.081553 -0.007640 0.588605 -0.000546 0.000131 11 H 0.053077 -0.018112 0.000126 -0.000546 0.583137 -0.007407 12 H -0.024635 0.044561 -0.000569 0.000131 -0.007407 0.593782 13 H 0.003299 -0.014603 -0.000034 0.000018 -0.000043 0.002818 14 H -0.008779 0.017735 0.000477 0.000014 0.000009 0.000990 15 H 0.015360 -0.010942 0.004033 -0.000055 0.000019 -0.000088 16 C -0.119963 0.059856 0.000157 -0.000553 -0.002526 0.000109 17 H -0.003560 -0.000992 -0.000001 0.000024 -0.000304 0.000007 18 H 0.012973 -0.007949 -0.000005 0.000055 -0.000500 0.000082 19 C 0.027502 -0.017556 -0.000020 0.000652 0.001634 0.000087 20 O -0.016238 -0.003970 -0.000000 0.000083 -0.000045 0.000000 21 O 0.038182 -0.002768 0.000000 -0.000505 0.000132 -0.000002 22 Cl -0.016531 0.005662 0.000005 -0.000004 0.000369 -0.000044 13 14 15 16 17 18 1 C 0.456470 0.346843 0.453456 -0.005855 0.000083 0.001189 2 C -0.099353 0.036990 -0.092679 -0.011352 0.001425 0.007577 3 C 0.009981 -0.045387 0.005540 0.003815 -0.004940 -0.010784 4 C 0.011059 -0.000089 -0.000421 0.066059 -0.000899 0.045147 5 C -0.002011 0.004892 -0.002928 -0.101146 0.027349 -0.025847 6 O -0.000025 0.000028 -0.000019 0.063184 -0.034126 -0.044026 7 C 0.003299 -0.008779 0.015360 -0.119963 -0.003560 0.012973 8 C -0.014603 0.017735 -0.010942 0.059856 -0.000992 -0.007949 9 H -0.000034 0.000477 0.004033 0.000157 -0.000001 -0.000005 10 H 0.000018 0.000014 -0.000055 -0.000553 0.000024 0.000055 11 H -0.000043 0.000009 0.000019 -0.002526 -0.000304 -0.000500 12 H 0.002818 0.000990 -0.000088 0.000109 0.000007 0.000082 13 H 0.574591 -0.038531 -0.025587 -0.000086 0.000000 0.000002 14 H -0.038531 0.588696 -0.033480 0.000117 -0.000000 -0.000001 15 H -0.025587 -0.033480 0.568397 -0.000058 0.000000 0.000000 16 C -0.000086 0.000117 -0.000058 5.317028 0.415042 0.424751 17 H 0.000000 -0.000000 0.000000 0.415042 0.557473 -0.030849 18 H 0.000002 -0.000001 0.000000 0.424751 -0.030849 0.562292 19 C -0.000022 0.000014 -0.000006 0.162337 -0.027250 -0.038610 20 O 0.000000 -0.000000 0.000000 -0.057607 -0.008552 0.009525 21 O 0.000000 -0.000000 0.000000 -0.075908 0.008501 -0.010276 22 Cl -0.000003 0.000001 -0.000001 0.024028 -0.067650 -0.071928 19 20 21 22 1 C -0.001672 0.000025 -0.000047 -0.000711 2 C 0.002874 0.000509 -0.000336 -0.004887 3 C -0.005718 -0.001570 0.005365 0.002804 4 C -0.008432 0.016087 -0.038985 0.020081 5 C -0.018296 -0.000435 0.015916 -0.044595 6 O 0.012108 -0.003934 -0.004398 0.042451 7 C 0.027502 -0.016238 0.038182 -0.016531 8 C -0.017556 -0.003970 -0.002768 0.005662 9 H -0.000020 -0.000000 0.000000 0.000005 10 H 0.000652 0.000083 -0.000505 -0.000004 11 H 0.001634 -0.000045 0.000132 0.000369 12 H 0.000087 0.000000 -0.000002 -0.000044 13 H -0.000022 0.000000 0.000000 -0.000003 14 H 0.000014 -0.000000 -0.000000 0.000001 15 H -0.000006 0.000000 0.000000 -0.000001 16 C 0.162337 -0.057607 -0.075908 0.024028 17 H -0.027250 -0.008552 0.008501 -0.067650 18 H -0.038610 0.009525 -0.010276 -0.071928 19 C 4.704847 0.385757 0.376603 0.009331 20 O 0.385757 8.506511 -0.096008 -0.014252 21 O 0.376603 -0.096008 8.508219 -0.013333 22 Cl 0.009331 -0.014252 -0.013333 17.625465 Mulliken charges: 1 1 C -0.530534 2 C 0.778734 3 C -0.487471 4 C -0.008190 5 C 0.111654 6 O -0.701472 7 C -0.037358 8 C -0.528915 9 H 0.084188 10 H 0.079580 11 H 0.088034 12 H 0.084457 13 H 0.122060 14 H 0.129461 15 H 0.119458 16 C -0.161427 17 H 0.169219 18 H 0.177179 19 C 0.433837 20 O -0.715885 21 O -0.710351 22 Cl -0.496258 Sum of Mulliken charges = -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159555 2 C 0.778734 3 C -0.403014 4 C 0.079844 5 C 0.111654 6 O -0.701472 7 C 0.042222 8 C -0.444727 16 C 0.184971 19 C 0.433837 20 O -0.715885 21 O -0.710351 22 Cl -0.496258 Electronic spatial extent (au): = 4130.9338 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -19.9303 Y= 5.7131 Z= -1.2131 Tot= 20.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.0194 YY= -113.6550 ZZ= -104.7392 XY= 5.7438 XZ= -9.7363 YZ= -2.7111 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5482 YY= 14.8162 ZZ= 23.7320 XY= 5.7438 XZ= -9.7363 YZ= -2.7111 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -234.7260 YYY= 5.6099 ZZZ= -7.7008 XYY= -77.4706 XXY= 7.2406 XXZ= -7.3473 XZZ= -12.9306 YZZ= 14.6877 YYZ= -2.3338 XYZ= 0.5608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5469.7772 YYYY= -978.4608 ZZZZ= -393.6713 XXXY= -13.1572 XXXZ= -58.1809 YYYX= -6.2251 YYYZ= -9.6861 ZZZX= -38.3159 ZZZY= 8.0816 XXYY= -1149.9784 XXZZ= -890.6196 YYZZ= -237.4023 XXYZ= -28.7542 YYXZ= -18.7505 ZZXY= 24.3583 N-N= 8.058170685807D+02 E-N=-4.080959819669D+03 KE= 1.031245263680D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.481278 137.005585 2 O -19.055589 29.128580 3 O -19.055253 29.128629 4 O -19.055011 29.128637 5 O -10.251691 15.960079 6 O -10.219620 15.960035 7 O -10.198467 15.956809 8 O -10.157306 15.950843 9 O -10.156503 15.952100 10 O -10.156377 15.952917 11 O -10.156232 15.956552 12 O -10.145578 15.952168 13 O -10.144976 15.952242 14 O -9.395110 21.497427 15 O -7.156253 20.541014 16 O -7.151799 20.548427 17 O -7.151750 20.548491 18 O -1.017330 2.530676 19 O -0.959033 2.527385 20 O -0.929192 2.857026 21 O -0.831361 1.535949 22 O -0.757841 2.639967 23 O -0.740152 1.561189 24 O -0.728659 1.593897 25 O -0.684140 2.079667 26 O -0.654228 1.667838 27 O -0.591783 1.430100 28 O -0.558362 1.465072 29 O -0.505088 1.856199 30 O -0.473059 1.336399 31 O -0.455220 1.377796 32 O -0.445329 1.300908 33 O -0.436909 1.437252 34 O -0.427452 2.026318 35 O -0.411719 1.056288 36 O -0.406099 1.414634 37 O -0.401502 1.247089 38 O -0.390720 2.135479 39 O -0.379572 1.187380 40 O -0.375563 1.857044 41 O -0.362990 1.288845 42 O -0.339582 1.702555 43 O -0.329473 1.447758 44 O -0.308554 1.750473 45 O -0.287550 1.754533 46 O -0.273470 2.208368 47 O -0.271774 2.180878 48 O -0.246327 2.285321 49 O -0.243087 1.511989 50 O -0.241246 1.854934 51 O -0.229036 2.427268 52 O -0.223298 2.330868 53 O -0.181318 1.636758 54 V -0.042675 2.007044 55 V -0.002010 1.159378 56 V 0.008091 0.318824 57 V 0.017526 0.469530 58 V 0.019222 0.869370 59 V 0.026556 0.289061 60 V 0.034680 0.346635 61 V 0.043638 0.365767 62 V 0.046958 0.432444 63 V 0.049481 0.322674 64 V 0.057303 0.502513 65 V 0.061536 0.384919 66 V 0.063423 0.338978 67 V 0.069776 0.312667 68 V 0.072779 0.322815 69 V 0.080249 0.341706 70 V 0.085298 0.379668 71 V 0.089110 0.356679 72 V 0.097171 0.348160 73 V 0.100345 0.481769 74 V 0.103543 1.469501 75 V 0.111477 0.498421 76 V 0.114939 0.440680 77 V 0.119174 0.399695 78 V 0.128053 0.492546 79 V 0.134856 0.466409 80 V 0.138956 0.427502 81 V 0.140109 0.420959 82 V 0.153320 0.509103 83 V 0.155463 0.537653 84 V 0.162633 0.482524 85 V 0.164650 0.544683 86 V 0.172186 0.606769 87 V 0.173116 0.684274 88 V 0.176178 0.495553 89 V 0.186122 0.550012 90 V 0.192064 0.663778 91 V 0.199836 0.858116 92 V 0.201981 0.639647 93 V 0.207107 0.611722 94 V 0.214758 0.697184 95 V 0.217470 0.498031 96 V 0.220812 0.648830 97 V 0.222970 0.721550 98 V 0.229325 0.626479 99 V 0.232588 0.744593 100 V 0.236119 0.659219 101 V 0.242771 0.666378 102 V 0.246357 0.701443 103 V 0.248916 0.819030 104 V 0.261201 0.621716 105 V 0.263390 0.766361 106 V 0.266602 0.871879 107 V 0.276812 0.995811 108 V 0.278125 0.843955 109 V 0.282336 0.869001 110 V 0.284237 1.048667 111 V 0.291762 1.053655 112 V 0.296032 0.835979 113 V 0.310131 0.930822 114 V 0.314517 1.053771 115 V 0.321491 1.153327 116 V 0.325486 1.021759 117 V 0.334786 1.050829 118 V 0.346009 1.035736 119 V 0.352244 1.278739 120 V 0.358895 1.015547 121 V 0.368006 1.377032 122 V 0.373596 1.257556 123 V 0.390601 1.406492 124 V 0.395023 1.325462 125 V 0.404354 1.101082 126 V 0.421100 1.122185 127 V 0.434669 1.410277 128 V 0.447366 1.313295 129 V 0.448628 1.315490 130 V 0.464004 1.561562 131 V 0.472775 1.169419 132 V 0.477073 1.493019 133 V 0.483506 1.694354 134 V 0.488363 1.527964 135 V 0.491179 2.156818 136 V 0.505959 1.684202 137 V 0.517329 1.748984 138 V 0.528560 1.760154 139 V 0.533252 1.497638 140 V 0.535849 1.568730 141 V 0.539576 1.391411 142 V 0.546852 1.437630 143 V 0.551438 1.450225 144 V 0.557985 1.782467 145 V 0.563436 1.469158 146 V 0.573217 1.647153 147 V 0.581088 1.523044 148 V 0.595971 1.637461 149 V 0.608376 1.671979 150 V 0.611086 1.568028 151 V 0.624244 1.554615 152 V 0.629998 1.707075 153 V 0.640549 1.903180 154 V 0.645001 1.561091 155 V 0.653591 1.631539 156 V 0.656563 1.618110 157 V 0.670265 1.938985 158 V 0.678674 1.814217 159 V 0.686327 1.892881 160 V 0.692629 1.923992 161 V 0.697570 1.573310 162 V 0.700990 2.003688 163 V 0.713525 1.821421 164 V 0.719521 1.635153 165 V 0.726426 1.953054 166 V 0.738488 1.943524 167 V 0.746115 1.898706 168 V 0.748656 1.908444 169 V 0.753662 1.865649 170 V 0.770446 1.698106 171 V 0.784305 1.639738 172 V 0.791999 1.656686 173 V 0.796276 2.051863 174 V 0.803759 1.976697 175 V 0.813618 1.840814 176 V 0.823467 1.555083 177 V 0.828744 1.850192 178 V 0.831817 1.852590 179 V 0.843314 1.622597 180 V 0.849768 1.847980 181 V 0.868436 2.093676 182 V 0.878341 1.960534 183 V 0.884993 1.808473 184 V 0.889160 1.716655 185 V 0.904086 1.836954 186 V 0.910162 1.953609 187 V 0.937401 1.784743 188 V 0.941515 1.715100 189 V 0.963167 1.865386 190 V 0.990478 1.664617 191 V 1.009606 2.104498 192 V 1.032551 2.014955 193 V 1.037051 1.825781 194 V 1.058016 2.059810 195 V 1.059475 1.871748 196 V 1.083042 1.936720 197 V 1.096431 1.925914 198 V 1.103800 1.801200 199 V 1.126074 2.016549 200 V 1.129269 1.926284 201 V 1.144807 2.568720 202 V 1.157800 2.269914 203 V 1.176525 2.549315 204 V 1.180818 2.077948 205 V 1.193404 2.376751 206 V 1.206870 2.199642 207 V 1.215142 2.406044 208 V 1.216542 2.196196 209 V 1.231330 1.966157 210 V 1.252508 2.342608 211 V 1.267071 2.426586 212 V 1.277571 2.438847 213 V 1.283640 2.175633 214 V 1.291182 2.234652 215 V 1.298027 2.737830 216 V 1.331732 2.274077 217 V 1.336871 2.648869 218 V 1.343362 2.671671 219 V 1.350308 2.583087 220 V 1.364889 2.286870 221 V 1.373652 2.522030 222 V 1.378332 2.689227 223 V 1.390741 2.602596 224 V 1.401495 2.432913 225 V 1.413908 2.539697 226 V 1.419832 2.295596 227 V 1.453391 2.572843 228 V 1.498750 2.201470 229 V 1.531812 2.659502 230 V 1.550060 2.653424 231 V 1.568963 2.404720 232 V 1.584644 2.856427 233 V 1.595216 2.926850 234 V 1.617722 2.414228 235 V 1.651122 2.894488 236 V 1.660922 3.177394 237 V 1.671337 3.549297 238 V 1.695002 3.325093 239 V 1.704595 3.393715 240 V 1.713766 2.672093 241 V 1.724821 3.153788 242 V 1.761673 3.001359 243 V 1.775612 3.346794 244 V 1.794574 2.691813 245 V 1.810750 2.810747 246 V 1.822522 2.849522 247 V 1.832790 2.810912 248 V 1.844447 2.814553 249 V 1.851599 3.024467 250 V 1.864730 2.943575 251 V 1.885967 3.168290 252 V 1.920188 3.118402 253 V 1.953517 3.205447 254 V 1.966543 2.850563 255 V 2.013777 2.863884 256 V 2.023281 2.858312 257 V 2.066475 3.217842 258 V 2.077919 3.247618 259 V 2.158413 3.137423 260 V 2.198218 3.909005 261 V 2.224715 3.738413 262 V 2.230617 3.470192 263 V 2.250106 4.161837 264 V 2.255641 4.361972 265 V 2.278666 3.798642 266 V 2.289821 5.009774 267 V 2.310199 4.053104 268 V 2.322297 7.724979 269 V 2.359790 5.410666 270 V 2.367454 4.228885 271 V 2.373185 4.529681 272 V 2.387917 3.873877 273 V 2.413512 4.629321 274 V 2.423870 5.182635 275 V 2.428167 4.595773 276 V 2.450505 4.885873 277 V 2.457664 5.349980 278 V 2.499352 4.117304 279 V 2.508184 4.227703 280 V 2.519405 3.791009 281 V 2.531977 5.971156 282 V 2.571796 5.088940 283 V 2.607284 4.556855 284 V 2.623278 4.245119 285 V 2.665329 4.064677 286 V 2.681548 4.822782 287 V 2.687299 5.200772 288 V 2.693574 3.984456 289 V 2.715811 5.606079 290 V 2.727955 4.319955 291 V 2.742031 4.329921 292 V 2.745269 4.493829 293 V 2.769246 4.162316 294 V 2.784836 4.297665 295 V 2.791910 4.345815 296 V 2.805750 4.269869 297 V 2.835196 4.735454 298 V 2.853448 4.772125 299 V 2.902817 5.941681 300 V 2.905524 5.967058 301 V 2.913643 6.151129 302 V 2.954690 6.094800 303 V 2.964223 5.979679 304 V 2.993712 5.189639 305 V 3.033371 4.971112 306 V 3.058572 5.963070 307 V 3.083809 6.100035 308 V 3.088621 6.125164 309 V 3.106185 5.570780 310 V 3.130786 6.214426 311 V 3.144280 5.229708 312 V 3.155751 5.141721 313 V 3.178520 5.099803 314 V 3.200503 5.332927 315 V 3.244961 5.538667 316 V 3.264681 5.644189 317 V 3.296599 5.731032 318 V 3.298777 5.857085 319 V 3.342280 5.095411 320 V 3.347406 5.245492 321 V 3.351234 5.202792 322 V 3.365665 5.242028 323 V 3.375979 5.291699 324 V 3.391650 5.449341 325 V 3.401765 5.447472 326 V 3.410214 5.235201 327 V 3.425990 5.417170 328 V 3.445324 6.114171 329 V 3.463724 5.922172 330 V 3.486992 5.687234 331 V 3.494012 5.626846 332 V 3.499182 5.802945 333 V 3.523509 6.205892 334 V 3.535739 5.518875 335 V 3.550573 5.872826 336 V 3.555010 5.720415 337 V 3.589374 6.087143 338 V 3.593345 5.944515 339 V 3.602603 5.776282 340 V 3.616330 5.640304 341 V 3.639214 5.459459 342 V 3.657355 5.448507 343 V 3.668832 5.460886 344 V 3.686269 5.958487 345 V 3.703921 6.482227 346 V 3.736068 6.282352 347 V 3.754211 6.133959 348 V 3.760671 5.732681 349 V 3.795134 6.036522 350 V 3.799236 6.029364 351 V 3.818714 5.934581 352 V 3.858433 5.910046 353 V 3.877573 5.977759 354 V 3.898049 6.736944 355 V 3.957979 6.235387 356 V 3.966228 6.155911 357 V 3.985577 6.156346 358 V 4.081646 6.333035 359 V 4.102157 5.968025 360 V 4.110389 5.935586 361 V 4.150643 6.156692 362 V 4.163061 6.233849 363 V 4.200756 6.189949 364 V 4.264386 6.327929 365 V 4.320044 6.556351 366 V 4.371352 7.478677 367 V 4.483869 7.234696 368 V 4.553650 6.823711 369 V 4.692514 7.189465 370 V 4.803136 7.660216 371 V 4.867238 7.886602 372 V 5.100364 11.791494 373 V 5.150636 11.828543 374 V 5.209541 10.505882 375 V 5.217805 11.298127 376 V 5.244497 10.973971 377 V 5.294053 11.903961 378 V 5.463830 11.180954 379 V 5.848089 12.287001 380 V 5.998183 12.204712 381 V 6.116593 12.145508 382 V 6.806024 10.159110 383 V 6.873345 10.226627 384 V 6.903801 10.303338 385 V 6.907393 10.264263 386 V 6.980457 10.325435 387 V 7.039705 10.376650 388 V 7.076129 10.427829 389 V 7.125851 10.475280 390 V 7.143597 10.492659 391 V 7.182175 10.549119 392 V 7.273767 10.648306 393 V 7.289327 10.696173 394 V 7.328589 10.661286 395 V 7.378093 10.731308 396 V 7.409249 10.743229 397 V 9.801670 37.231186 398 V 23.689484 60.275035 399 V 23.890485 60.272067 400 V 23.949271 60.306366 401 V 24.036695 60.356645 402 V 24.081950 60.380394 403 V 24.104279 60.442695 404 V 24.133317 60.448699 405 V 24.151651 60.433205 406 V 24.234059 60.476815 407 V 25.912207 44.052367 408 V 25.943552 44.123435 409 V 26.507468 45.428629 410 V 50.021317 123.704231 411 V 50.082318 123.679280 412 V 50.110587 123.678947 413 V 215.792009 553.074640 Total kinetic energy from orbitals= 1.031245263680D+03 ******************************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: C9H9O3Cl(-2) SN2 TS para-cresolate and chloroacetate (water, 100 Storage needed: 513594 in NPA, 684034 in NBO (********** available) GSVD: LWork= 73777 too small for GESVD, short by 117845 words or 117845 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99931 -10.01220 2 C 1 S Val( 2S) 1.07497 -0.22907 3 C 1 S Ryd( 3S) 0.00054 0.89886 4 C 1 S Ryd( 4S) 0.00005 1.09587 5 C 1 S Ryd( 5S) 0.00000 22.79471 6 C 1 px Val( 2p) 1.10318 -0.07590 7 C 1 px Ryd( 4p) 0.00101 0.53730 8 C 1 px Ryd( 3p) 0.00024 0.30959 9 C 1 px Ryd( 5p) 0.00009 3.21983 10 C 1 py Val( 2p) 1.20140 -0.08223 11 C 1 py Ryd( 4p) 0.00329 0.59461 12 C 1 py Ryd( 3p) 0.00013 0.28916 13 C 1 py Ryd( 5p) 0.00004 3.30019 14 C 1 pz Val( 2p) 1.19286 -0.08346 15 C 1 pz Ryd( 4p) 0.00077 0.54972 16 C 1 pz Ryd( 3p) 0.00010 0.26957 17 C 1 pz Ryd( 5p) 0.00005 3.19098 18 C 1 dxy Ryd( 3d) 0.00044 1.78353 19 C 1 dxy Ryd( 4d) 0.00008 2.94289 20 C 1 dxz Ryd( 3d) 0.00134 1.87515 21 C 1 dxz Ryd( 4d) 0.00005 3.01741 22 C 1 dyz Ryd( 3d) 0.00112 1.81730 23 C 1 dyz Ryd( 4d) 0.00005 2.94603 24 C 1 dx2y2 Ryd( 3d) 0.00132 1.92668 25 C 1 dx2y2 Ryd( 4d) 0.00006 3.10786 26 C 1 dz2 Ryd( 3d) 0.00070 1.69413 27 C 1 dz2 Ryd( 4d) 0.00007 2.80857 28 C 2 S Cor( 1S) 1.99902 -10.01100 29 C 2 S Val( 2S) 0.88283 -0.11718 30 C 2 S Ryd( 3S) 0.00054 1.07889 31 C 2 S Ryd( 4S) 0.00017 1.48852 32 C 2 S Ryd( 5S) 0.00001 21.22784 33 C 2 px Val( 2p) 1.06029 -0.04411 34 C 2 px Ryd( 4p) 0.00521 1.19011 35 C 2 px Ryd( 3p) 0.00037 0.71609 36 C 2 px Ryd( 5p) 0.00010 3.38782 37 C 2 py Val( 2p) 1.08307 -0.03646 38 C 2 py Ryd( 4p) 0.00367 0.99559 39 C 2 py Ryd( 3p) 0.00051 0.52909 40 C 2 py Ryd( 5p) 0.00016 3.64105 41 C 2 pz Val( 2p) 1.06684 -0.07565 42 C 2 pz Ryd( 4p) 0.00275 0.67670 43 C 2 pz Ryd( 3p) 0.00046 0.47829 44 C 2 pz Ryd( 5p) 0.00008 2.88922 45 C 2 dxy Ryd( 3d) 0.00056 1.81728 46 C 2 dxy Ryd( 4d) 0.00076 3.71789 47 C 2 dxz Ryd( 3d) 0.00049 1.36579 48 C 2 dxz Ryd( 4d) 0.00027 3.59732 49 C 2 dyz Ryd( 3d) 0.00030 1.41167 50 C 2 dyz Ryd( 4d) 0.00038 3.52514 51 C 2 dx2y2 Ryd( 3d) 0.00059 1.94227 52 C 2 dx2y2 Ryd( 4d) 0.00065 3.66725 53 C 2 dz2 Ryd( 3d) 0.00067 1.47284 54 C 2 dz2 Ryd( 4d) 0.00021 3.55082 55 C 3 S Cor( 1S) 1.99906 -10.00560 56 C 3 S Val( 2S) 0.93806 -0.13680 57 C 3 S Ryd( 4S) 0.00125 1.32720 58 C 3 S Ryd( 3S) 0.00010 0.86625 59 C 3 S Ryd( 5S) 0.00001 21.43190 60 C 3 px Val( 2p) 1.07132 -0.04151 61 C 3 px Ryd( 4p) 0.00375 0.85320 62 C 3 px Ryd( 3p) 0.00030 0.66201 63 C 3 px Ryd( 5p) 0.00012 3.34646 64 C 3 py Val( 2p) 1.15796 -0.03704 65 C 3 py Ryd( 4p) 0.00594 1.13839 66 C 3 py Ryd( 3p) 0.00028 0.55554 67 C 3 py Ryd( 5p) 0.00008 3.32253 68 C 3 pz Val( 2p) 1.02345 -0.08199 69 C 3 pz Ryd( 4p) 0.00183 0.58891 70 C 3 pz Ryd( 3p) 0.00046 0.44495 71 C 3 pz Ryd( 5p) 0.00003 2.88988 72 C 3 dxy Ryd( 3d) 0.00079 2.04661 73 C 3 dxy Ryd( 4d) 0.00032 3.41107 74 C 3 dxz Ryd( 3d) 0.00075 1.96472 75 C 3 dxz Ryd( 4d) 0.00019 3.21058 76 C 3 dyz Ryd( 3d) 0.00052 1.63804 77 C 3 dyz Ryd( 4d) 0.00009 3.01355 78 C 3 dx2y2 Ryd( 3d) 0.00065 2.12556 79 C 3 dx2y2 Ryd( 4d) 0.00061 3.47632 80 C 3 dz2 Ryd( 3d) 0.00083 1.74766 81 C 3 dz2 Ryd( 4d) 0.00016 3.13146 82 C 4 S Cor( 1S) 1.99905 -10.00070 83 C 4 S Val( 2S) 0.96117 -0.14793 84 C 4 S Ryd( 4S) 0.00198 1.19857 85 C 4 S Ryd( 3S) 0.00011 0.76266 86 C 4 S Ryd( 5S) 0.00001 21.91870 87 C 4 px Val( 2p) 1.10969 -0.03980 88 C 4 px Ryd( 4p) 0.00463 1.04981 89 C 4 px Ryd( 3p) 0.00039 0.63764 90 C 4 px Ryd( 5p) 0.00013 3.32052 91 C 4 py Val( 2p) 1.11480 -0.03475 92 C 4 py Ryd( 4p) 0.00452 1.04424 93 C 4 py Ryd( 3p) 0.00045 0.73487 94 C 4 py Ryd( 5p) 0.00014 3.33171 95 C 4 pz Val( 2p) 1.09997 -0.08274 96 C 4 pz Ryd( 4p) 0.00315 0.68119 97 C 4 pz Ryd( 3p) 0.00079 0.46709 98 C 4 pz Ryd( 5p) 0.00005 2.90434 99 C 4 dxy Ryd( 3d) 0.00086 2.17324 100 C 4 dxy Ryd( 4d) 0.00054 3.62012 101 C 4 dxz Ryd( 3d) 0.00073 1.60443 102 C 4 dxz Ryd( 4d) 0.00014 3.31732 103 C 4 dyz Ryd( 3d) 0.00062 1.48752 104 C 4 dyz Ryd( 4d) 0.00012 3.25320 105 C 4 dx2y2 Ryd( 3d) 0.00100 1.95987 106 C 4 dx2y2 Ryd( 4d) 0.00022 3.55085 107 C 4 dz2 Ryd( 3d) 0.00098 1.71226 108 C 4 dz2 Ryd( 4d) 0.00008 3.26882 109 C 5 S Cor( 1S) 1.99893 -10.06452 110 C 5 S Val( 2S) 0.81980 -0.08722 111 C 5 S Ryd( 3S) 0.00262 1.36079 112 C 5 S Ryd( 4S) 0.00009 2.24186 113 C 5 S Ryd( 5S) 0.00002 19.47973 114 C 5 px Val( 2p) 0.85114 -0.00972 115 C 5 px Ryd( 4p) 0.01211 1.21304 116 C 5 px Ryd( 3p) 0.00037 0.63343 117 C 5 px Ryd( 5p) 0.00009 3.06945 118 C 5 py Val( 2p) 1.04211 -0.02274 119 C 5 py Ryd( 4p) 0.00512 1.32298 120 C 5 py Ryd( 3p) 0.00011 0.65998 121 C 5 py Ryd( 5p) 0.00016 2.80208 122 C 5 pz Val( 2p) 0.92610 -0.06270 123 C 5 pz Ryd( 4p) 0.00290 0.82304 124 C 5 pz Ryd( 3p) 0.00031 0.58859 125 C 5 pz Ryd( 5p) 0.00005 2.73845 126 C 5 dxy Ryd( 3d) 0.00141 2.64257 127 C 5 dxy Ryd( 4d) 0.00031 3.34050 128 C 5 dxz Ryd( 3d) 0.00132 2.38853 129 C 5 dxz Ryd( 4d) 0.00018 2.81519 130 C 5 dyz Ryd( 3d) 0.00053 2.32453 131 C 5 dyz Ryd( 4d) 0.00021 2.71208 132 C 5 dx2y2 Ryd( 3d) 0.00125 2.66628 133 C 5 dx2y2 Ryd( 4d) 0.00045 3.29100 134 C 5 dz2 Ryd( 3d) 0.00108 2.39413 135 C 5 dz2 Ryd( 4d) 0.00023 2.72397 136 O 6 S Cor( 1S) 1.99978 -18.83483 137 O 6 S Val( 2S) 1.70819 -0.82971 138 O 6 S Ryd( 4S) 0.00112 1.94808 139 O 6 S Ryd( 3S) 0.00009 1.46201 140 O 6 S Ryd( 5S) 0.00000 49.41494 141 O 6 px Val( 2p) 1.49078 -0.22839 142 O 6 px Ryd( 3p) 0.00264 0.60240 143 O 6 px Ryd( 4p) 0.00118 1.46800 144 O 6 px Ryd( 5p) 0.00008 5.08455 145 O 6 py Val( 2p) 1.82975 -0.22637 146 O 6 py Ryd( 3p) 0.00524 0.53789 147 O 6 py Ryd( 4p) 0.00036 1.20780 148 O 6 py Ryd( 5p) 0.00002 5.20211 149 O 6 pz Val( 2p) 1.72002 -0.22639 150 O 6 pz Ryd( 3p) 0.00280 0.49254 151 O 6 pz Ryd( 4p) 0.00079 1.05720 152 O 6 pz Ryd( 5p) 0.00002 5.08851 153 O 6 dxy Ryd( 3d) 0.00231 2.07687 154 O 6 dxy Ryd( 4d) 0.00004 7.12956 155 O 6 dxz Ryd( 3d) 0.00239 1.99306 156 O 6 dxz Ryd( 4d) 0.00003 7.07443 157 O 6 dyz Ryd( 3d) 0.00089 1.77526 158 O 6 dyz Ryd( 4d) 0.00001 6.93859 159 O 6 dx2y2 Ryd( 3d) 0.00245 2.02031 160 O 6 dx2y2 Ryd( 4d) 0.00003 7.04283 161 O 6 dz2 Ryd( 3d) 0.00123 1.83343 162 O 6 dz2 Ryd( 4d) 0.00002 6.96370 163 C 7 S Cor( 1S) 1.99906 -10.00000 164 C 7 S Val( 2S) 0.96092 -0.14708 165 C 7 S Ryd( 4S) 0.00200 1.17915 166 C 7 S Ryd( 3S) 0.00009 0.71326 167 C 7 S Ryd( 5S) 0.00001 21.93000 168 C 7 px Val( 2p) 1.07719 -0.03653 169 C 7 px Ryd( 4p) 0.00497 0.90598 170 C 7 px Ryd( 3p) 0.00033 0.73464 171 C 7 px Ryd( 5p) 0.00016 3.22409 172 C 7 py Val( 2p) 1.16119 -0.03635 173 C 7 py Ryd( 4p) 0.00519 1.22412 174 C 7 py Ryd( 3p) 0.00056 0.71167 175 C 7 py Ryd( 5p) 0.00009 3.25714 176 C 7 pz Val( 2p) 1.07248 -0.08070 177 C 7 pz Ryd( 4p) 0.00308 0.61899 178 C 7 pz Ryd( 3p) 0.00069 0.49119 179 C 7 pz Ryd( 5p) 0.00007 2.83248 180 C 7 dxy Ryd( 3d) 0.00088 1.94258 181 C 7 dxy Ryd( 4d) 0.00036 3.54755 182 C 7 dxz Ryd( 3d) 0.00071 1.88698 183 C 7 dxz Ryd( 4d) 0.00019 3.33132 184 C 7 dyz Ryd( 3d) 0.00072 1.50232 185 C 7 dyz Ryd( 4d) 0.00009 3.18060 186 C 7 dx2y2 Ryd( 3d) 0.00094 2.00790 187 C 7 dx2y2 Ryd( 4d) 0.00042 3.59658 188 C 7 dz2 Ryd( 3d) 0.00085 1.61269 189 C 7 dz2 Ryd( 4d) 0.00008 3.29766 190 C 8 S Cor( 1S) 1.99906 -10.00549 191 C 8 S Val( 2S) 0.93901 -0.13696 192 C 8 S Ryd( 4S) 0.00110 1.34442 193 C 8 S Ryd( 3S) 0.00010 0.87806 194 C 8 S Ryd( 5S) 0.00001 21.39537 195 C 8 px Val( 2p) 1.10132 -0.04330 196 C 8 px Ryd( 4p) 0.00432 0.98042 197 C 8 px Ryd( 3p) 0.00032 0.59691 198 C 8 px Ryd( 5p) 0.00011 3.36135 199 C 8 py Val( 2p) 1.11013 -0.03343 200 C 8 py Ryd( 4p) 0.00502 0.94429 201 C 8 py Ryd( 3p) 0.00029 0.62244 202 C 8 py Ryd( 5p) 0.00010 3.31874 203 C 8 pz Val( 2p) 1.04326 -0.08338 204 C 8 pz Ryd( 4p) 0.00203 0.64497 205 C 8 pz Ryd( 3p) 0.00046 0.41784 206 C 8 pz Ryd( 5p) 0.00002 2.90037 207 C 8 dxy Ryd( 3d) 0.00067 2.26133 208 C 8 dxy Ryd( 4d) 0.00068 3.50102 209 C 8 dxz Ryd( 3d) 0.00072 1.76221 210 C 8 dxz Ryd( 4d) 0.00017 3.10010 211 C 8 dyz Ryd( 3d) 0.00046 1.66794 212 C 8 dyz Ryd( 4d) 0.00022 3.04728 213 C 8 dx2y2 Ryd( 3d) 0.00087 2.07543 214 C 8 dx2y2 Ryd( 4d) 0.00017 3.40241 215 C 8 dz2 Ryd( 3d) 0.00085 1.82782 216 C 8 dz2 Ryd( 4d) 0.00008 3.08472 217 H 9 S Val( 1S) 0.80013 0.06189 218 H 9 S Ryd( 2S) 0.00087 1.31887 219 H 9 S Ryd( 3S) 0.00015 1.79158 220 H 9 px Ryd( 2p) 0.00020 2.63170 221 H 9 py Ryd( 2p) 0.00023 2.74238 222 H 9 pz Ryd( 2p) 0.00023 2.12153 223 H 10 S Val( 1S) 0.80012 0.06461 224 H 10 S Ryd( 2S) 0.00240 0.41861 225 H 10 S Ryd( 3S) 0.00023 2.34178 226 H 10 px Ryd( 2p) 0.00009 2.57411 227 H 10 py Ryd( 2p) 0.00027 2.89633 228 H 10 pz Ryd( 2p) 0.00019 2.09516 229 H 11 S Val( 1S) 0.79907 0.06636 230 H 11 S Ryd( 2S) 0.00221 0.43078 231 H 11 S Ryd( 3S) 0.00022 2.36667 232 H 11 px Ryd( 2p) 0.00015 2.67061 233 H 11 py Ryd( 2p) 0.00016 2.75518 234 H 11 pz Ryd( 2p) 0.00023 2.16084 235 H 12 S Val( 1S) 0.80025 0.06111 236 H 12 S Ryd( 2S) 0.00086 1.32720 237 H 12 S Ryd( 3S) 0.00015 1.78873 238 H 12 px Ryd( 2p) 0.00009 2.54565 239 H 12 py Ryd( 2p) 0.00040 2.87753 240 H 12 pz Ryd( 2p) 0.00017 2.07554 241 H 13 S Val( 1S) 0.79569 0.04313 242 H 13 S Ryd( 2S) 0.00077 0.68896 243 H 13 S Ryd( 3S) 0.00009 2.15160 244 H 13 px Ryd( 2p) 0.00011 2.11300 245 H 13 py Ryd( 2p) 0.00022 2.70117 246 H 13 pz Ryd( 2p) 0.00013 2.11138 247 H 14 S Val( 1S) 0.79708 0.04012 248 H 14 S Ryd( 2S) 0.00093 0.62637 249 H 14 S Ryd( 3S) 0.00010 2.22710 250 H 14 px Ryd( 2p) 0.00018 2.39489 251 H 14 py Ryd( 2p) 0.00010 1.96556 252 H 14 pz Ryd( 2p) 0.00019 2.48431 253 H 15 S Val( 1S) 0.79587 0.04361 254 H 15 S Ryd( 2S) 0.00077 0.73098 255 H 15 S Ryd( 3S) 0.00009 2.09571 256 H 15 px Ryd( 2p) 0.00013 2.23378 257 H 15 py Ryd( 2p) 0.00014 2.31284 258 H 15 pz Ryd( 2p) 0.00018 2.38273 259 C 16 S Cor( 1S) 1.99926 -10.09551 260 C 16 S Val( 2S) 1.19311 -0.31373 261 C 16 S Ryd( 4S) 0.00223 1.19315 262 C 16 S Ryd( 3S) 0.00035 0.73892 263 C 16 S Ryd( 5S) 0.00001 23.31892 264 C 16 px Val( 2p) 0.89244 -0.09318 265 C 16 px Ryd( 4p) 0.00497 0.67985 266 C 16 px Ryd( 3p) 0.00055 0.66942 267 C 16 px Ryd( 5p) 0.00008 2.91488 268 C 16 py Val( 2p) 0.94197 -0.10097 269 C 16 py Ryd( 3p) 0.00282 0.59026 270 C 16 py Ryd( 4p) 0.00054 0.70014 271 C 16 py Ryd( 5p) 0.00004 3.05815 272 C 16 pz Val( 2p) 1.13324 -0.06482 273 C 16 pz Ryd( 3p) 0.00455 0.63535 274 C 16 pz Ryd( 4p) 0.00040 0.68774 275 C 16 pz Ryd( 5p) 0.00013 2.92435 276 C 16 dxy Ryd( 3d) 0.00236 1.27442 277 C 16 dxy Ryd( 4d) 0.00013 3.55797 278 C 16 dxz Ryd( 3d) 0.00207 1.14666 279 C 16 dxz Ryd( 4d) 0.00012 3.35397 280 C 16 dyz Ryd( 3d) 0.00218 1.23359 281 C 16 dyz Ryd( 4d) 0.00008 3.38523 282 C 16 dx2y2 Ryd( 3d) 0.00110 1.15007 283 C 16 dx2y2 Ryd( 4d) 0.00007 3.31599 284 C 16 dz2 Ryd( 3d) 0.00188 1.29318 285 C 16 dz2 Ryd( 4d) 0.00020 3.48966 286 H 17 S Val( 1S) 0.79510 0.06822 287 H 17 S Ryd( 2S) 0.00115 0.98138 288 H 17 S Ryd( 3S) 0.00033 1.86868 289 H 17 px Ryd( 2p) 0.00015 2.10599 290 H 17 py Ryd( 2p) 0.00010 2.21450 291 H 17 pz Ryd( 2p) 0.00034 2.89026 292 H 18 S Val( 1S) 0.79613 0.06462 293 H 18 S Ryd( 2S) 0.00221 0.80839 294 H 18 S Ryd( 3S) 0.00027 2.15974 295 H 18 px Ryd( 2p) 0.00025 2.49049 296 H 18 py Ryd( 2p) 0.00018 2.38475 297 H 18 pz Ryd( 2p) 0.00019 2.33125 298 C 19 S Cor( 1S) 1.99933 -10.13372 299 C 19 S Val( 2S) 0.75257 -0.07448 300 C 19 S Ryd( 3S) 0.00363 1.05075 301 C 19 S Ryd( 4S) 0.00016 1.98334 302 C 19 S Ryd( 5S) 0.00003 21.23987 303 C 19 px Val( 2p) 0.79483 -0.04295 304 C 19 px Ryd( 4p) 0.00829 0.98975 305 C 19 px Ryd( 3p) 0.00050 0.50755 306 C 19 px Ryd( 5p) 0.00026 2.51645 307 C 19 py Val( 2p) 0.87883 -0.04514 308 C 19 py Ryd( 4p) 0.01007 1.08107 309 C 19 py Ryd( 3p) 0.00090 0.47424 310 C 19 py Ryd( 5p) 0.00025 2.41900 311 C 19 pz Val( 2p) 0.78765 0.01559 312 C 19 pz Ryd( 4p) 0.01802 1.14957 313 C 19 pz Ryd( 3p) 0.00070 0.51012 314 C 19 pz Ryd( 5p) 0.00025 2.54715 315 C 19 dxy Ryd( 4d) 0.00062 3.07545 316 C 19 dxy Ryd( 3d) 0.00012 2.51672 317 C 19 dxz Ryd( 4d) 0.00165 3.30848 318 C 19 dxz Ryd( 3d) 0.00009 2.54116 319 C 19 dyz Ryd( 4d) 0.00169 3.30900 320 C 19 dyz Ryd( 3d) 0.00006 2.79451 321 C 19 dx2y2 Ryd( 4d) 0.00092 2.96305 322 C 19 dx2y2 Ryd( 3d) 0.00006 2.33685 323 C 19 dz2 Ryd( 4d) 0.00184 3.42647 324 C 19 dz2 Ryd( 3d) 0.00006 2.75222 325 O 20 S Cor( 1S) 1.99977 -18.80971 326 O 20 S Val( 2S) 1.72246 -0.84731 327 O 20 S Ryd( 3S) 0.00155 1.27948 328 O 20 S Ryd( 4S) 0.00036 1.45959 329 O 20 S Ryd( 5S) 0.00000 49.62026 330 O 20 px Val( 2p) 1.59814 -0.23240 331 O 20 px Ryd( 3p) 0.00161 0.48737 332 O 20 px Ryd( 4p) 0.00007 1.19217 333 O 20 px Ryd( 5p) 0.00003 5.22635 334 O 20 py Val( 2p) 1.72151 -0.23256 335 O 20 py Ryd( 3p) 0.00317 0.47239 336 O 20 py Ryd( 4p) 0.00007 1.27996 337 O 20 py Ryd( 5p) 0.00003 5.22232 338 O 20 pz Val( 2p) 1.75424 -0.23460 339 O 20 pz Ryd( 3p) 0.00297 0.47955 340 O 20 pz Ryd( 4p) 0.00006 1.36246 341 O 20 pz Ryd( 5p) 0.00003 5.27369 342 O 20 dxy Ryd( 3d) 0.00330 1.81244 343 O 20 dxy Ryd( 4d) 0.00003 6.95988 344 O 20 dxz Ryd( 3d) 0.00352 1.81191 345 O 20 dxz Ryd( 4d) 0.00003 6.94851 346 O 20 dyz Ryd( 3d) 0.00353 1.75913 347 O 20 dyz Ryd( 4d) 0.00002 6.92062 348 O 20 dx2y2 Ryd( 3d) 0.00335 1.61597 349 O 20 dx2y2 Ryd( 4d) 0.00004 6.89505 350 O 20 dz2 Ryd( 3d) 0.00313 1.71067 351 O 20 dz2 Ryd( 4d) 0.00004 6.93987 352 O 21 S Cor( 1S) 1.99977 -18.80962 353 O 21 S Val( 2S) 1.72254 -0.84699 354 O 21 S Ryd( 3S) 0.00184 1.20534 355 O 21 S Ryd( 4S) 0.00037 1.49078 356 O 21 S Ryd( 5S) 0.00000 49.62877 357 O 21 px Val( 2p) 1.69646 -0.22298 358 O 21 px Ryd( 3p) 0.00237 0.47172 359 O 21 px Ryd( 4p) 0.00009 1.23172 360 O 21 px Ryd( 5p) 0.00001 5.13084 361 O 21 py Val( 2p) 1.80529 -0.22428 362 O 21 py Ryd( 3p) 0.00389 0.45821 363 O 21 py Ryd( 4p) 0.00006 1.22815 364 O 21 py Ryd( 5p) 0.00001 5.13522 365 O 21 pz Val( 2p) 1.57253 -0.25141 366 O 21 pz Ryd( 3p) 0.00171 0.46586 367 O 21 pz Ryd( 4p) 0.00008 1.44891 368 O 21 pz Ryd( 5p) 0.00007 5.47579 369 O 21 dxy Ryd( 3d) 0.00065 1.58809 370 O 21 dxy Ryd( 4d) 0.00001 6.83985 371 O 21 dxz Ryd( 3d) 0.00482 1.76950 372 O 21 dxz Ryd( 4d) 0.00004 6.97231 373 O 21 dyz Ryd( 3d) 0.00449 1.77005 374 O 21 dyz Ryd( 4d) 0.00006 6.97842 375 O 21 dx2y2 Ryd( 3d) 0.00055 1.56468 376 O 21 dx2y2 Ryd( 4d) 0.00001 6.82868 377 O 21 dz2 Ryd( 3d) 0.00635 2.00331 378 O 21 dz2 Ryd( 4d) 0.00004 7.04000 379 Cl 22 S Cor( 1S) 2.00000 -100.48996 380 Cl 22 S Cor( 2S) 1.99996 -10.18948 381 Cl 22 S Val( 3S) 1.95740 -0.90767 382 Cl 22 S Ryd( 4S) 0.00037 0.99560 383 Cl 22 S Ryd( 5S) 0.00012 1.08403 384 Cl 22 S Ryd( 6S) 0.00000 17.32614 385 Cl 22 S Ryd( 7S) 0.00000 207.56126 386 Cl 22 px Cor( 2p) 1.99999 -7.15113 387 Cl 22 px Val( 3p) 1.80475 -0.26457 388 Cl 22 px Ryd( 4p) 0.00049 0.39536 389 Cl 22 px Ryd( 5p) 0.00009 0.43685 390 Cl 22 px Ryd( 6p) 0.00000 5.35347 391 Cl 22 px Ryd( 7p) 0.00000 23.07602 392 Cl 22 py Cor( 2p) 1.99999 -7.15111 393 Cl 22 py Val( 3p) 1.81078 -0.26536 394 Cl 22 py Ryd( 4p) 0.00058 0.40259 395 Cl 22 py Ryd( 5p) 0.00005 0.45873 396 Cl 22 py Ryd( 6p) 0.00000 5.37486 397 Cl 22 py Ryd( 7p) 0.00000 23.06961 398 Cl 22 pz Cor( 2p) 2.00000 -7.14950 399 Cl 22 pz Val( 3p) 1.97055 -0.27428 400 Cl 22 pz Ryd( 4p) 0.00018 0.37484 401 Cl 22 pz Ryd( 5p) 0.00008 0.43486 402 Cl 22 pz Ryd( 6p) 0.00000 5.02114 403 Cl 22 pz Ryd( 7p) 0.00000 23.09264 404 Cl 22 dxy Ryd( 3d) 0.00136 0.84809 405 Cl 22 dxy Ryd( 4d) 0.00001 2.56653 406 Cl 22 dxz Ryd( 3d) 0.00041 0.65390 407 Cl 22 dxz Ryd( 4d) 0.00000 2.48343 408 Cl 22 dyz Ryd( 3d) 0.00044 0.65087 409 Cl 22 dyz Ryd( 4d) 0.00001 2.48544 410 Cl 22 dx2y2 Ryd( 3d) 0.00056 0.69739 411 Cl 22 dx2y2 Ryd( 4d) 0.00001 2.53163 412 Cl 22 dz2 Ryd( 3d) 0.00057 0.64398 413 Cl 22 dz2 Ryd( 4d) 0.00001 2.48072 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom O 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 16 Population inversion found on atom C 19 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58327 1.99931 4.57241 0.01155 6.58327 C 2 -0.11098 1.99902 4.09303 0.01892 6.11098 C 3 -0.20891 1.99906 4.19080 0.01906 6.20891 C 4 -0.30631 1.99905 4.28563 0.02163 6.30631 C 5 0.33101 1.99893 3.63914 0.03092 5.66899 O 6 -0.77225 1.99978 6.74875 0.02372 8.77225 C 7 -0.29330 1.99906 4.27178 0.02246 6.29330 C 8 -0.21155 1.99906 4.19371 0.01878 6.21155 H 9 0.19820 0.00000 0.80013 0.00167 0.80180 H 10 0.19669 0.00000 0.80012 0.00318 0.80331 H 11 0.19795 0.00000 0.79907 0.00298 0.80205 H 12 0.19809 0.00000 0.80025 0.00167 0.80191 H 13 0.20299 0.00000 0.79569 0.00132 0.79701 H 14 0.20143 0.00000 0.79708 0.00150 0.79857 H 15 0.20283 0.00000 0.79587 0.00131 0.79717 C 16 -0.18688 1.99926 4.16076 0.02685 6.18688 H 17 0.20283 0.00000 0.79510 0.00207 0.79717 H 18 0.20077 0.00000 0.79613 0.00310 0.79923 C 19 0.73662 1.99933 3.21388 0.05017 5.26338 O 20 -0.82306 1.99977 6.79635 0.02694 8.82306 O 21 -0.82410 1.99977 6.79681 0.02752 8.82410 Cl 22 -0.54879 9.99994 7.54348 0.00537 17.54879 ======================================================================= * Total * -2.00000 33.99134 71.68598 0.32269 106.00000 Natural Population -------------------------------------------------------- Core 33.99134 ( 99.9745% of 34) Valence 71.68598 ( 99.5639% of 72) Natural Minimal Basis 105.67731 ( 99.6956% of 106) Natural Rydberg Basis 0.32269 ( 0.3044% of 106) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.50)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.21)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.96)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.82)2p( 2.82)3d( 0.01)4p( 0.02) O 6 [core]2S( 1.71)2p( 5.04)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.96)2p( 3.31)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.25)4p( 0.01) H 9 1S( 0.80) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.80) H 13 1S( 0.80) H 14 1S( 0.80) H 15 1S( 0.80) C 16 [core]2S( 1.19)2p( 2.97)3p( 0.01)3d( 0.01)4p( 0.01) H 17 1S( 0.80) H 18 1S( 0.80) C 19 [core]2S( 0.75)2p( 2.46)4p( 0.04)4d( 0.01) O 20 [core]2S( 1.72)2p( 5.07)3p( 0.01)3d( 0.02) O 21 [core]2S( 1.72)2p( 5.07)3p( 0.01)3d( 0.02) Cl 22 [core]3S( 1.96)3p( 5.59) 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) 1.90 101.61199 4.38801 17 23 0 13 5 5 0.56 2(2) 1.90 101.77566 4.22434 17 23 0 13 5 5 0.47 3(3) 1.90 101.77566 4.22434 17 23 0 13 5 5 0.47 4(1) 1.80 101.89462 4.10538 17 23 0 13 4 5 0.47 5(2) 1.80 101.89462 4.10538 17 23 0 13 4 5 0.47 6(1) 1.70 103.20919 2.79081 17 25 0 11 2 5 0.44 7(2) 1.70 103.20765 2.79235 17 25 0 11 2 5 0.44 8(3) 1.70 103.20919 2.79081 17 25 0 11 2 5 0.44 9(1) 1.60 102.57635 3.42365 17 23 0 13 1 5 0.47 10(2) 1.60 102.62434 3.37566 17 23 0 13 1 5 0.44 11(3) 1.60 102.62434 3.37566 17 23 0 13 1 5 0.44 12(1) 1.50 102.66870 3.33130 17 23 0 13 0 5 0.56 13(2) 1.50 102.66870 3.33130 17 23 0 13 0 5 0.56 14(1) 1.70 103.20919 2.79081 17 25 0 11 2 5 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 33.99133 ( 99.975% of 34) Valence Lewis 69.21786 ( 96.136% of 72) ================== ============================ Total Lewis 103.20919 ( 97.367% of 106) ----------------------------------------------------- Valence non-Lewis 2.58180 ( 2.436% of 106) Rydberg non-Lewis 0.20901 ( 0.197% of 106) ================== ============================ Total non-Lewis 2.79081 ( 2.633% of 106) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98299) BD ( 1) C 1 - C 2 ( 49.33%) 0.7023* C 1 s( 30.82%)p 2.24( 69.08%)d 0.00( 0.10%) 0.0003 0.5549 0.0181 0.0013 0.0001 0.7599 -0.0099 -0.0134 -0.0001 -0.2323 0.0029 0.0042 0.0001 -0.2429 0.0025 0.0054 0.0005 -0.0142 0.0008 -0.0146 0.0005 0.0042 -0.0002 0.0204 -0.0008 -0.0122 0.0006 ( 50.67%) 0.7119* C 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.04%) -0.0001 0.5613 0.0025 -0.0029 -0.0007 -0.7542 -0.0007 0.0086 0.0028 0.2329 0.0010 -0.0027 -0.0009 0.2474 -0.0002 -0.0023 -0.0009 -0.0028 -0.0066 -0.0086 -0.0048 -0.0041 0.0037 0.0010 0.0110 -0.0114 -0.0026 2. (1.98644) BD ( 1) C 1 - H 13 ( 60.15%) 0.7756* C 1 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) -0.0001 0.4810 -0.0050 -0.0004 -0.0001 0.0051 0.0152 -0.0021 0.0012 0.8069 0.0066 0.0026 -0.0004 0.3410 -0.0036 0.0033 0.0012 0.0044 -0.0008 -0.0003 0.0012 0.0177 0.0013 -0.0208 -0.0032 -0.0087 0.0004 ( 39.85%) 0.6313* H 13 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0002 -0.0140 -0.0063 3. (1.97984) BD ( 1) C 1 - H 14 ( 60.15%) 0.7756* C 1 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) 0.0001 -0.4781 0.0072 -0.0001 -0.0002 0.5627 -0.0105 0.0031 -0.0000 -0.0034 0.0039 0.0002 0.0007 0.6735 0.0108 0.0034 0.0020 -0.0000 -0.0007 -0.0249 -0.0026 -0.0001 0.0003 -0.0110 0.0007 -0.0126 -0.0008 ( 39.85%) 0.6312* H 14 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0021 -0.0000 -0.0099 0.0002 -0.0112 4. (1.98807) BD ( 1) C 1 - H 15 ( 60.13%) 0.7754* C 1 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0001 -0.4815 0.0047 0.0007 0.0001 0.3222 -0.0105 0.0033 -0.0013 0.5418 0.0137 -0.0002 -0.0003 -0.6080 -0.0015 -0.0038 -0.0006 -0.0084 -0.0030 0.0111 0.0009 0.0227 0.0018 0.0092 0.0006 -0.0056 -0.0015 ( 39.87%) 0.6315* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0002 -0.0057 -0.0093 0.0109 5. (1.97286) BD ( 1) C 2 - C 3 ( 50.49%) 0.7106* C 2 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) 0.0000 0.5844 -0.0019 0.0017 0.0004 0.4989 0.0086 -0.0071 -0.0012 0.5508 -0.0230 -0.0046 0.0003 -0.3238 0.0011 0.0039 0.0003 0.0056 0.0149 -0.0128 -0.0066 -0.0084 -0.0076 0.0026 -0.0000 -0.0103 -0.0021 ( 49.51%) 0.7036* C 3 s( 36.19%)p 1.76( 63.69%)d 0.00( 0.11%) 0.0001 0.6016 -0.0052 0.0007 0.0007 -0.5255 0.0270 0.0052 0.0011 -0.5039 -0.0113 0.0114 -0.0043 0.3252 -0.0096 -0.0047 0.0003 0.0155 0.0071 -0.0155 -0.0001 -0.0158 -0.0005 -0.0062 0.0033 -0.0159 0.0047 6. (1.97286) BD ( 1) C 2 - C 8 ( 50.52%) 0.7108* C 2 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) 0.0000 0.5850 -0.0020 0.0012 0.0003 0.2214 0.0168 -0.0044 -0.0011 -0.7755 0.0147 0.0083 0.0005 0.0772 -0.0103 -0.0001 0.0002 -0.0094 -0.0095 -0.0063 0.0031 -0.0023 -0.0014 -0.0063 -0.0135 -0.0143 -0.0066 ( 49.48%) 0.7034* C 8 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) 0.0001 0.6018 -0.0058 0.0009 0.0006 -0.2646 0.0286 -0.0000 0.0027 0.7498 -0.0073 -0.0131 0.0030 -0.0585 -0.0114 0.0028 -0.0019 -0.0089 -0.0057 -0.0057 0.0050 -0.0094 0.0031 -0.0200 -0.0035 -0.0202 0.0021 7. (1.97672) BD ( 1) C 3 - C 4 ( 50.26%) 0.7089* C 3 s( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) -0.0001 0.6013 -0.0180 -0.0009 -0.0000 0.7270 -0.0245 -0.0076 0.0016 -0.2044 -0.0319 0.0091 -0.0028 -0.2542 0.0180 0.0011 -0.0001 -0.0173 -0.0005 -0.0165 0.0003 0.0004 0.0041 0.0083 0.0091 -0.0192 0.0048 ( 49.74%) 0.7053* C 4 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6057 0.0256 0.0004 -0.0000 -0.7144 0.0153 0.0092 -0.0020 0.2344 -0.0399 0.0062 -0.0003 0.2535 0.0013 -0.0053 0.0010 -0.0076 -0.0043 -0.0202 -0.0011 -0.0013 0.0041 0.0158 0.0074 -0.0154 0.0012 8. (1.74590) BD ( 2) C 3 - C 4 ( 47.26%) 0.6875* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0006 -0.0003 -0.0004 -0.0002 0.3724 0.0087 0.0068 0.0003 0.1959 0.0042 0.0038 0.0001 0.9065 0.0204 0.0188 -0.0004 -0.0021 0.0010 0.0082 0.0053 -0.0099 -0.0023 0.0050 0.0034 -0.0028 -0.0038 ( 52.74%) 0.7262* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0034 -0.0018 -0.0008 -0.0001 0.3822 0.0119 0.0071 0.0007 0.1986 0.0043 0.0051 0.0004 0.9016 0.0217 0.0232 0.0003 -0.0056 0.0001 -0.0086 -0.0047 -0.0036 0.0021 -0.0023 -0.0035 0.0107 0.0032 9. (1.97856) BD ( 1) C 3 - H 12 ( 60.00%) 0.7746* C 3 s( 27.50%)p 2.64( 72.46%)d 0.00( 0.04%) -0.0004 0.5240 0.0198 0.0002 -0.0007 -0.2320 -0.0085 0.0007 0.0012 0.8149 0.0093 -0.0015 -0.0024 -0.0805 0.0009 0.0004 0.0001 -0.0067 -0.0059 -0.0002 0.0030 -0.0032 -0.0008 -0.0118 -0.0095 -0.0090 -0.0034 ( 40.00%) 0.6324* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0007 0.0054 -0.0199 0.0021 10. (1.97491) BD ( 1) C 4 - C 5 ( 50.51%) 0.7107* C 4 s( 34.90%)p 1.86( 64.98%)d 0.00( 0.12%) 0.0000 0.5908 -0.0027 0.0027 0.0014 0.2713 -0.0290 0.0008 -0.0005 -0.7564 0.0041 0.0111 -0.0026 0.0539 0.0137 -0.0040 0.0010 -0.0088 -0.0058 -0.0045 0.0041 -0.0097 0.0021 -0.0216 -0.0046 -0.0209 0.0010 ( 49.49%) 0.7035* C 5 s( 35.61%)p 1.81( 64.33%)d 0.00( 0.06%) 0.0001 0.5967 0.0109 0.0002 0.0003 -0.2173 -0.0202 0.0022 -0.0000 0.7626 -0.0050 -0.0024 0.0015 -0.1180 0.0120 -0.0019 0.0001 -0.0102 0.0044 0.0015 -0.0020 -0.0025 -0.0007 -0.0181 0.0038 -0.0102 0.0000 11. (1.98009) BD ( 1) C 4 - H 11 ( 60.05%) 0.7749* C 4 s( 28.23%)p 2.54( 71.70%)d 0.00( 0.07%) -0.0003 0.5311 -0.0166 -0.0035 -0.0012 0.5168 0.0011 -0.0058 -0.0032 0.5758 -0.0030 -0.0078 -0.0028 -0.3439 0.0012 0.0034 0.0023 0.0149 0.0080 -0.0113 -0.0012 -0.0121 -0.0029 -0.0029 0.0001 -0.0091 0.0020 ( 39.95%) 0.6321* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0017 0.0011 -0.0094 -0.0103 0.0064 12. (1.99270) BD ( 1) C 5 - O 6 ( 35.46%) 0.5955* C 5 s( 28.56%)p 2.50( 71.33%)d 0.00( 0.11%) -0.0001 0.5336 -0.0296 -0.0010 -0.0013 0.7927 -0.0399 -0.0073 -0.0030 -0.2206 0.0211 0.0015 0.0015 -0.1835 0.0216 0.0015 0.0016 -0.0115 0.0066 -0.0129 0.0048 0.0026 -0.0036 0.0205 -0.0084 -0.0151 -0.0001 ( 64.54%) 0.8034* O 6 s( 37.59%)p 1.65( 62.13%)d 0.01( 0.28%) 0.0000 0.6130 0.0127 0.0028 -0.0000 -0.6625 0.0239 -0.0000 0.0002 0.2720 -0.0022 0.0032 -0.0003 0.3283 -0.0037 0.0039 -0.0005 -0.0260 -0.0013 -0.0285 -0.0015 0.0125 0.0004 0.0297 0.0019 -0.0147 -0.0013 13. (1.84644) BD ( 2) C 5 - O 6 ( 19.85%) 0.4456* C 5 s( 0.49%)p99.99( 99.32%)d 0.38( 0.19%) -0.0007 -0.0665 0.0211 -0.0086 -0.0009 0.3333 0.0385 -0.0151 0.0054 0.2861 0.0000 0.0009 -0.0006 0.8936 0.0026 -0.0019 0.0061 0.0095 -0.0042 0.0207 -0.0068 -0.0142 0.0036 0.0212 -0.0002 -0.0242 -0.0071 ( 80.15%) 0.8952* O 6 s( 1.47%)p66.99( 98.39%)d 0.09( 0.14%) 0.0007 0.1209 0.0078 -0.0002 0.0001 0.6080 -0.0109 -0.0094 -0.0009 0.3907 0.0009 -0.0009 -0.0004 0.6792 -0.0065 0.0031 -0.0013 0.0002 -0.0001 -0.0117 -0.0006 0.0177 -0.0003 -0.0242 -0.0004 0.0184 0.0007 14. (1.97229) BD ( 1) C 5 - C 7 ( 49.67%) 0.7048* C 5 s( 35.11%)p 1.85( 64.82%)d 0.00( 0.06%) -0.0000 0.5925 0.0110 -0.0005 0.0002 -0.4594 -0.0239 0.0021 -0.0005 -0.5351 0.0195 -0.0000 -0.0003 0.3872 0.0029 -0.0018 0.0016 0.0175 -0.0055 -0.0089 0.0003 -0.0119 0.0018 -0.0010 -0.0019 -0.0066 -0.0023 ( 50.33%) 0.7095* C 7 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.12%) 0.0001 0.5912 0.0021 0.0027 0.0015 0.5307 -0.0294 -0.0032 0.0007 0.5043 0.0156 -0.0109 0.0033 -0.3346 0.0110 0.0033 -0.0008 0.0163 0.0078 -0.0161 -0.0007 -0.0169 -0.0014 -0.0072 0.0026 -0.0151 0.0032 15. (1.97680) BD ( 1) C 7 - C 8 ( 49.74%) 0.7053* C 7 s( 36.77%)p 1.72( 63.13%)d 0.00( 0.10%) -0.0001 0.6058 -0.0257 0.0001 -0.0002 -0.7239 0.0287 0.0061 -0.0018 0.2141 0.0264 -0.0115 0.0022 0.2438 -0.0184 -0.0001 0.0003 -0.0161 -0.0034 -0.0157 -0.0014 0.0006 0.0039 0.0112 0.0080 -0.0176 0.0014 ( 50.26%) 0.7089* C 8 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) -0.0000 0.6005 -0.0162 -0.0010 0.0001 0.7176 -0.0097 -0.0104 0.0024 -0.2477 0.0424 -0.0041 0.0017 -0.2441 -0.0053 0.0050 -0.0013 -0.0053 -0.0056 -0.0212 0.0026 -0.0029 0.0056 0.0157 0.0058 -0.0169 0.0038 16. (1.74268) BD ( 2) C 7 - C 8 ( 52.33%) 0.7234* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0042 0.0011 -0.0001 0.0000 0.3695 0.0107 0.0101 -0.0000 0.2065 0.0068 0.0056 -0.0004 0.9051 0.0231 0.0234 -0.0003 0.0037 -0.0011 -0.0083 -0.0047 0.0114 0.0021 -0.0068 -0.0022 0.0005 0.0037 ( 47.67%) 0.6904* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0017 -0.0005 -0.0002 -0.0001 0.3757 0.0090 0.0075 -0.0003 0.2018 0.0039 0.0050 -0.0002 0.9038 0.0222 0.0191 -0.0002 0.0038 0.0005 0.0088 0.0055 0.0021 -0.0026 0.0040 0.0031 -0.0096 -0.0034 17. (1.98034) BD ( 1) C 7 - H 10 ( 60.01%) 0.7746* C 7 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) 0.0003 -0.5304 -0.0173 0.0033 0.0012 -0.2332 -0.0010 0.0022 0.0020 0.8097 -0.0011 -0.0108 -0.0043 -0.0870 0.0010 0.0017 0.0000 0.0090 0.0046 0.0017 -0.0040 0.0052 -0.0004 0.0163 0.0066 0.0133 0.0008 ( 39.99%) 0.6324* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0020 -0.0012 0.0047 -0.0149 0.0015 18. (1.97862) BD ( 1) C 8 - H 9 ( 60.01%) 0.7747* C 8 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0004 -0.5248 -0.0186 -0.0000 0.0007 0.5209 0.0106 -0.0016 -0.0018 0.5776 0.0031 -0.0016 -0.0013 -0.3445 -0.0048 0.0007 0.0010 -0.0116 -0.0100 0.0075 0.0033 0.0086 0.0047 0.0016 0.0006 0.0049 0.0006 ( 39.99%) 0.6324* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0007 -0.0125 -0.0142 0.0084 19. (1.98740) BD ( 1) C 16 - H 17 ( 60.40%) 0.7771* C 16 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) -0.0001 0.5593 0.0058 0.0050 -0.0005 0.0897 0.0031 0.0053 0.0005 0.1324 -0.0109 0.0054 -0.0000 -0.8123 0.0132 -0.0099 -0.0026 0.0000 0.0001 -0.0154 -0.0003 -0.0138 -0.0019 -0.0018 0.0002 0.0269 0.0106 ( 39.60%) 0.6293* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0029 -0.0009 -0.0028 -0.0018 0.0188 20. (1.98687) BD ( 1) C 16 - H 18 ( 60.40%) 0.7772* C 16 s( 31.78%)p 2.14( 68.10%)d 0.00( 0.12%) -0.0001 0.5637 0.0021 0.0032 -0.0004 -0.6168 0.0044 -0.0006 -0.0033 0.3908 -0.0156 0.0059 0.0016 0.3840 0.0009 0.0069 0.0015 -0.0212 -0.0064 -0.0213 -0.0056 0.0139 0.0040 0.0015 0.0043 -0.0024 -0.0014 ( 39.60%) 0.6293* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0044 -0.0006 0.0133 -0.0095 -0.0107 21. (1.99087) BD ( 1) C 16 - C 19 ( 52.71%) 0.7260* C 16 s( 34.10%)p 1.93( 65.68%)d 0.01( 0.22%) -0.0002 -0.5839 -0.0020 0.0022 -0.0013 -0.3084 0.0099 -0.0004 0.0019 0.6747 -0.0123 -0.0062 -0.0015 -0.3257 0.0078 0.0007 0.0016 0.0266 0.0009 -0.0166 0.0014 0.0276 0.0005 0.0173 0.0017 0.0122 -0.0004 ( 47.29%) 0.6877* C 19 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) -0.0001 -0.5767 -0.0297 -0.0008 -0.0019 0.3140 0.0001 -0.0067 -0.0042 -0.6766 -0.0034 0.0110 0.0043 0.3305 0.0008 -0.0060 -0.0031 0.0082 -0.0062 -0.0109 -0.0014 0.0127 -0.0032 0.0099 -0.0020 0.0097 0.0015 22. (1.97559) BD ( 1) C 16 -Cl 22 ( 24.29%) 0.4928* C 16 s( 2.80%)p34.65( 96.88%)d 0.11( 0.32%) 0.0000 0.1655 -0.0148 -0.0188 -0.0014 0.7147 0.0481 -0.0246 -0.0008 0.6076 0.0233 -0.0234 -0.0032 0.2904 0.0214 -0.0076 -0.0002 0.0395 -0.0048 0.0259 -0.0051 0.0189 -0.0034 0.0143 -0.0046 -0.0175 0.0014 ( 75.71%) 0.8701*Cl 22 s( 9.30%)p 9.74( 90.61%)d 0.01( 0.09%) 0.0000 0.0001 0.3049 -0.0044 -0.0048 -0.0006 -0.0000 -0.0001 -0.6589 0.0114 0.0018 0.0001 0.0000 -0.0001 -0.6416 0.0085 0.0004 -0.0007 0.0000 -0.0000 -0.2452 0.0051 0.0011 0.0002 0.0000 0.0244 0.0002 0.0099 -0.0003 0.0091 0.0001 0.0009 -0.0001 -0.0123 0.0001 23. (1.99564) BD ( 1) C 19 - O 20 ( 34.67%) 0.5888* C 19 s( 32.80%)p 2.05( 67.10%)d 0.00( 0.10%) -0.0000 0.5725 -0.0169 -0.0004 -0.0016 0.5580 -0.0302 -0.0022 0.0005 -0.4302 0.0453 0.0029 0.0021 -0.4140 0.0104 0.0098 0.0021 -0.0152 0.0057 -0.0196 0.0031 0.0170 -0.0035 0.0062 0.0019 -0.0012 -0.0001 ( 65.33%) 0.8083* O 20 s( 38.63%)p 1.58( 60.95%)d 0.01( 0.42%) 0.0000 0.6214 0.0068 -0.0084 -0.0001 -0.4054 0.0149 0.0013 0.0018 0.4638 -0.0118 -0.0012 -0.0017 0.4788 -0.0191 0.0004 -0.0018 -0.0347 -0.0028 -0.0383 -0.0032 0.0393 0.0026 0.0013 0.0003 0.0019 0.0003 24. (1.98035) BD ( 2) C 19 - O 20 ( 23.39%) 0.4837* C 19 s( 0.41%)p99.99( 99.41%)d 0.43( 0.18%) 0.0001 -0.0638 0.0070 0.0038 0.0012 0.7491 0.0368 0.0184 0.0139 0.5646 0.0183 0.0071 0.0098 0.3341 0.0115 -0.0018 0.0004 -0.0009 0.0023 -0.0102 0.0007 -0.0216 -0.0007 0.0295 0.0056 -0.0167 -0.0045 ( 76.61%) 0.8752* O 20 s( 0.23%)p99.99( 99.48%)d 1.23( 0.29%) -0.0000 -0.0478 -0.0072 0.0025 -0.0000 0.8221 -0.0094 -0.0001 -0.0003 0.4856 -0.0013 0.0034 -0.0003 0.2881 -0.0005 -0.0010 -0.0000 0.0101 0.0001 0.0149 0.0010 0.0241 -0.0004 -0.0412 -0.0004 0.0165 0.0003 25. (1.99545) BD ( 1) C 19 - O 21 ( 34.68%) 0.5889* C 19 s( 33.24%)p 2.01( 66.66%)d 0.00( 0.10%) -0.0000 0.5763 -0.0176 -0.0008 -0.0019 -0.1586 -0.0015 0.0057 0.0018 -0.1841 0.0315 -0.0015 0.0009 0.7774 -0.0458 -0.0079 -0.0014 0.0046 0.0004 -0.0103 0.0030 -0.0060 0.0047 0.0011 0.0001 0.0279 -0.0050 ( 65.32%) 0.8082* O 21 s( 38.67%)p 1.58( 60.91%)d 0.01( 0.43%) 0.0000 0.6217 -0.0066 -0.0088 -0.0001 0.2460 -0.0098 0.0005 -0.0007 0.1834 -0.0014 -0.0008 -0.0007 -0.7170 0.0250 0.0010 0.0030 0.0083 0.0002 -0.0290 -0.0022 -0.0211 -0.0013 0.0027 0.0002 0.0538 0.0042 26. (1.99931) CR ( 1) C 1 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 0.0001 -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 27. (1.99902) CR ( 1) C 2 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 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.99893) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0007 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 31. (1.99978) CR ( 1) O 6 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 -0.0005 -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 32. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 34. (1.99926) CR ( 1) C 16 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 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99933) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 36. (1.99977) CR ( 1) O 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 37. (1.99977) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 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 38. (2.00000) CR ( 1)Cl 22 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 39. (1.99996) CR ( 2)Cl 22 s(100.00%)p 0.00( 0.00%) -0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -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 40. (1.99999) CR ( 3)Cl 22 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0000 -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 0.0000 -0.0000 0.0000 41. (1.99999) CR ( 4)Cl 22 s( 0.00%)p 1.00(100.00%) 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 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 42. (2.00000) CR ( 5)Cl 22 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 43. (1.06681) LP ( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 0.0058 0.0020 0.0004 0.0001 0.3640 0.0065 0.0071 0.0016 0.1988 0.0041 0.0045 0.0015 0.9094 0.0183 0.0185 0.0055 0.0011 0.0004 0.0082 0.0051 -0.0028 -0.0024 0.0040 0.0029 -0.0032 -0.0038 44. (1.96677) LP ( 1) O 6 s( 52.40%)p 0.91( 47.55%)d 0.00( 0.05%) -0.0002 0.7238 -0.0088 -0.0015 0.0000 0.3693 -0.0077 -0.0005 0.0036 -0.5666 -0.0100 -0.0060 -0.0011 -0.1334 -0.0012 -0.0034 -0.0015 0.0194 -0.0004 0.0062 0.0007 -0.0076 0.0004 0.0016 -0.0011 0.0059 0.0004 45. (1.88185) LP ( 2) O 6 s( 8.52%)p10.72( 91.36%)d 0.01( 0.12%) 0.0001 0.2919 -0.0007 0.0001 -0.0000 0.2272 -0.0022 -0.0019 0.0015 0.6712 0.0134 0.0011 -0.0013 -0.6413 -0.0072 -0.0036 0.0001 -0.0176 0.0015 0.0226 -0.0008 0.0014 -0.0003 -0.0133 0.0006 -0.0134 0.0009 46. (1.97867) LP ( 1) O 20 s( 61.10%)p 0.64( 38.84%)d 0.00( 0.06%) -0.0004 0.7816 -0.0052 0.0047 0.0001 0.3746 -0.0029 0.0004 0.0023 -0.3438 0.0025 0.0002 -0.0022 -0.3603 0.0053 0.0001 -0.0021 0.0148 0.0003 0.0154 0.0005 -0.0133 -0.0001 -0.0011 0.0001 -0.0010 -0.0002 47. (1.90062) LP ( 2) O 20 s( 0.02%)p99.99( 99.74%)d15.66( 0.25%) -0.0001 0.0042 0.0115 0.0025 -0.0000 -0.1248 0.0013 0.0011 -0.0005 0.6537 0.0122 0.0016 0.0001 -0.7444 -0.0154 0.0010 0.0005 -0.0220 0.0010 0.0198 -0.0014 -0.0032 0.0006 -0.0150 0.0010 -0.0365 0.0019 48. (1.97865) LP ( 1) O 21 s( 61.12%)p 0.64( 38.82%)d 0.00( 0.06%) -0.0004 0.7818 0.0051 0.0050 0.0001 -0.1520 0.0035 0.0006 -0.0009 -0.1254 -0.0002 -0.0000 -0.0009 0.5910 -0.0058 0.0003 0.0036 -0.0010 0.0001 0.0106 0.0004 0.0081 0.0001 -0.0003 0.0001 -0.0213 -0.0004 49. (1.90059) LP ( 2) O 21 s( 0.02%)p99.99( 99.74%)d13.07( 0.24%) 0.0001 -0.0053 0.0124 -0.0020 -0.0000 0.5569 0.0096 -0.0024 -0.0001 -0.8283 -0.0164 -0.0010 0.0001 -0.0255 -0.0041 0.0004 0.0007 -0.0036 0.0000 -0.0267 0.0015 0.0383 -0.0020 0.0151 -0.0009 0.0043 -0.0008 50. (1.61388) LP ( 3) O 21 s( 0.17%)p99.99( 99.54%)d 1.72( 0.29%) 0.0000 0.0406 -0.0058 -0.0026 0.0001 -0.7766 0.0004 0.0005 0.0002 -0.5113 -0.0008 -0.0030 0.0003 -0.3617 0.0041 -0.0001 0.0002 -0.0168 0.0007 0.0354 -0.0008 0.0211 -0.0001 -0.0020 -0.0006 0.0304 0.0003 51. (1.99868) LP ( 1)Cl 22 s( 86.18%)p 0.16( 13.82%)d 0.00( 0.00%) -0.0000 -0.0000 0.9283 0.0014 0.0007 0.0001 0.0000 0.0000 0.2748 -0.0012 0.0020 0.0002 0.0002 0.0000 0.0666 -0.0014 0.0026 0.0004 0.0002 0.0000 0.2413 -0.0001 0.0006 0.0000 0.0001 -0.0001 -0.0001 -0.0009 0.0000 -0.0004 0.0000 -0.0007 0.0001 -0.0002 0.0001 52. (1.99817) LP ( 2)Cl 22 s( 0.61%)p99.99( 99.39%)d 0.00( 0.00%) -0.0000 -0.0000 0.0780 -0.0001 -0.0001 0.0000 0.0000 -0.0000 0.5131 0.0020 0.0006 -0.0002 0.0000 0.0000 -0.1698 -0.0009 0.0001 0.0001 0.0000 0.0000 -0.8377 -0.0036 -0.0006 0.0003 0.0000 -0.0009 0.0001 0.0024 -0.0005 0.0028 -0.0004 -0.0024 0.0004 0.0022 -0.0004 53. (1.99190) LP ( 3)Cl 22 s( 3.91%)p24.59( 96.09%)d 0.00( 0.00%) -0.0000 -0.0001 0.1977 0.0016 0.0012 0.0000 -0.0000 0.0000 -0.4759 -0.0027 0.0008 0.0003 0.0000 0.0000 0.7447 0.0026 0.0005 0.0003 0.0000 0.0000 -0.4240 -0.0019 0.0003 0.0001 0.0000 -0.0013 0.0001 0.0025 -0.0003 0.0000 -0.0001 0.0040 -0.0005 0.0010 -0.0002 54. (0.00351) RY*( 1) C 1 s( 0.00%)p 1.00( 97.16%)d 0.03( 2.84%) -0.0000 0.0003 -0.0007 0.0013 0.0003 0.0028 -0.1929 0.0041 0.0084 0.0143 -0.9247 0.0127 0.0464 -0.0044 0.2765 -0.0050 -0.0139 0.0787 0.0618 -0.0167 -0.0499 0.0339 -0.0975 0.0362 0.0461 -0.0065 0.0388 55. (0.00089) RY*( 2) C 1 s( 0.08%)p99.99( 43.05%)d99.99( 56.87%) 0.0000 -0.0015 -0.0158 0.0233 0.0017 0.0081 -0.1489 0.0466 -0.0815 0.0028 -0.1401 0.0070 -0.0482 0.0161 -0.5812 0.0230 -0.1971 0.0862 -0.0538 0.4988 0.0733 -0.2270 0.0371 0.2530 0.0780 -0.3860 0.1794 56. (0.00038) RY*( 3) C 1 s( 6.98%)p 7.67( 53.54%)d 5.66( 39.48%) 0.0000 0.0060 -0.0222 0.2604 -0.0380 -0.0307 -0.6014 -0.0282 -0.2033 0.0102 0.2087 0.0474 0.0315 0.0063 0.2846 -0.0445 0.0276 -0.1549 0.0815 -0.2647 0.2199 -0.0232 0.0217 0.3095 -0.1393 -0.2995 0.1995 57. (0.00028) RY*( 4) C 1 s( 14.92%)p 3.38( 50.42%)d 2.32( 34.67%) 0.0000 0.0067 0.3803 -0.0666 0.0079 -0.0112 -0.4091 0.0069 0.2752 -0.0037 0.1078 -0.4318 0.1366 0.0068 0.0554 0.1427 -0.1436 -0.2845 0.1386 0.2643 -0.1674 0.1619 -0.0617 -0.2523 0.2304 0.0024 -0.0430 58. (0.00026) RY*( 5) C 1 s( 13.36%)p 3.75( 50.03%)d 2.74( 36.61%) 0.0000 0.0077 0.3539 -0.0857 0.0301 -0.0030 -0.3740 0.2004 0.2797 0.0078 0.0886 0.3532 -0.3037 0.0012 0.0557 -0.1137 -0.0327 0.4134 -0.2935 -0.0001 -0.0438 -0.1501 0.0761 0.0586 0.0352 0.2184 -0.1626 59. (0.00010) RY*( 6) C 1 s( 20.85%)p 2.35( 48.95%)d 1.45( 30.20%) 60. (0.00008) RY*( 7) C 1 s( 0.51%)p22.08( 11.18%)d99.99( 88.32%) 61. (0.00007) RY*( 8) C 1 s( 12.99%)p 3.73( 48.45%)d 2.97( 38.56%) 62. (0.00000) RY*( 9) C 1 s( 0.27%)p99.99( 90.77%)d33.43( 8.96%) 63. (0.00001) RY*(10) C 1 s( 2.34%)p37.20( 87.23%)d 4.45( 10.43%) 64. (0.00000) RY*(11) C 1 s( 1.03%)p88.28( 91.25%)d 7.47( 7.72%) 65. (0.00000) RY*(12) C 1 s( 1.86%)p50.02( 93.26%)d 2.62( 4.88%) 66. (0.00001) RY*(13) C 1 s( 0.06%)p99.99( 45.89%)d99.99( 54.05%) 67. (0.00000) RY*(14) C 1 s( 0.23%)p30.91( 6.97%)d99.99( 92.80%) 68. (0.00000) RY*(15) C 1 s( 28.32%)p 0.68( 19.24%)d 1.85( 52.44%) 69. (0.00000) RY*(16) C 1 s( 5.31%)p 0.51( 2.69%)d17.34( 92.00%) 70. (0.00001) RY*(17) C 1 s( 4.72%)p 8.83( 41.68%)d11.36( 53.60%) 71. (0.00000) RY*(18) C 1 s( 0.81%)p 5.74( 4.63%)d99.99( 94.57%) 72. (0.00000) RY*(19) C 1 s( 98.90%)p 0.01( 0.80%)d 0.00( 0.30%) 73. (0.00001) RY*(20) C 1 s( 9.77%)p 0.15( 1.46%)d 9.08( 88.77%) 74. (0.00001) RY*(21) C 1 s( 74.72%)p 0.09( 6.37%)d 0.25( 18.90%) 75. (0.00000) RY*(22) C 1 s( 1.98%)p 2.70( 5.34%)d46.88( 92.68%) 76. (0.00638) RY*( 1) C 2 s( 2.21%)p39.51( 87.21%)d 4.79( 10.58%) 0.0000 -0.0111 0.1476 0.0079 0.0105 -0.0132 0.8469 -0.0435 -0.0042 0.0043 -0.2727 0.0210 0.0026 0.0048 -0.2791 0.0051 0.0007 -0.0533 0.0919 0.0473 0.0401 0.1129 -0.0863 0.1488 -0.1785 0.1261 -0.0239 77. (0.00301) RY*( 2) C 2 s( 0.08%)p99.99( 93.06%)d91.11( 6.87%) -0.0000 0.0013 0.0241 0.0128 0.0025 -0.0050 -0.1984 0.0263 0.0133 -0.0209 -0.8783 0.1639 0.0701 0.0060 0.2901 -0.0475 -0.0181 0.1210 -0.1855 -0.0311 0.0691 0.0003 0.0308 0.0537 -0.0917 0.0267 -0.0307 78. (0.00215) RY*( 3) C 2 s( 2.77%)p31.20( 86.58%)d 3.83( 10.64%) -0.0000 0.0048 0.1535 0.0627 0.0157 -0.0064 0.2953 -0.0415 0.0202 -0.0030 0.2277 0.0257 0.0249 -0.0179 0.8438 -0.0021 0.1054 0.0047 0.0147 -0.0616 0.1572 0.0781 -0.0725 -0.0667 0.0870 0.1968 -0.1246 79. (0.00112) RY*( 4) C 2 s( 0.03%)p99.99( 44.53%)d99.99( 55.44%) -0.0000 0.0009 0.0032 0.0174 0.0013 0.0035 0.0282 0.0929 -0.0547 0.0148 0.2525 0.5005 -0.2832 -0.0043 -0.0966 -0.1499 0.0803 0.4625 -0.4024 -0.1547 0.1442 -0.0499 0.0852 0.2585 -0.2188 0.0737 -0.0626 80. (0.00073) RY*( 5) C 2 s( 24.05%)p 0.86( 20.75%)d 2.30( 55.20%) 0.0000 -0.0035 0.3730 -0.3183 -0.0066 0.0047 0.1379 0.2959 -0.2583 -0.0012 -0.0387 -0.0868 0.0652 -0.0023 -0.0576 -0.1017 0.0846 0.3172 -0.0849 0.1107 0.0011 -0.2950 0.0864 -0.5521 0.1403 -0.1111 0.0239 81. (0.00043) RY*( 6) C 2 s( 52.51%)p 0.43( 22.80%)d 0.47( 24.69%) -0.0000 0.0136 0.6710 0.2729 -0.0146 0.0003 -0.2433 -0.3441 0.1145 0.0014 0.0307 0.0446 -0.0637 0.0008 -0.1417 0.0729 -0.0696 0.0773 -0.0041 0.3733 -0.0177 0.0950 -0.0330 -0.0228 -0.0016 0.2506 -0.1668 82. (0.00034) RY*( 7) C 2 s( 0.14%)p 0.65( 0.09%)d99.99( 99.77%) -0.0000 0.0008 0.0347 0.0128 0.0001 -0.0002 -0.0071 -0.0027 -0.0097 -0.0006 0.0082 0.0245 0.0009 -0.0005 -0.0056 0.0019 -0.0052 -0.0740 -0.3473 0.0335 -0.0757 -0.1572 -0.7927 0.0268 0.1381 0.0832 0.4301 83. (0.00019) RY*( 8) C 2 s( 2.07%)p 8.16( 16.87%)d39.19( 81.06%) 0.0000 -0.0036 0.0484 0.1262 -0.0489 -0.0033 0.0520 -0.0978 0.1127 0.0017 0.0092 0.1435 0.0153 0.0032 0.0475 0.3413 0.0634 0.0410 -0.0655 -0.3413 -0.5642 0.0740 0.1894 -0.3453 -0.2814 0.1532 0.3266 84. (0.00013) RY*( 9) C 2 s( 0.75%)p56.79( 42.84%)d74.75( 56.40%) 0.0000 -0.0020 0.0606 0.0556 -0.0281 -0.0035 -0.0089 0.0467 0.0912 -0.0124 0.0148 0.4590 0.4095 0.0043 -0.0241 -0.1452 -0.1321 0.2087 0.5383 -0.1393 -0.1680 -0.2636 -0.0946 0.1634 0.2669 0.0720 0.0384 85. (0.00012) RY*(10) C 2 s( 27.17%)p 1.17( 31.84%)d 1.51( 40.99%) -0.0000 0.0076 0.4381 -0.2822 0.0055 0.0076 -0.1931 0.4878 -0.1240 -0.0019 0.0604 -0.0896 0.0867 -0.0022 0.0342 -0.0611 0.0605 -0.2302 0.1082 -0.1667 -0.0467 0.2732 0.0181 0.3634 -0.2353 0.1314 0.1886 86. (0.00010) RY*(11) C 2 s( 22.25%)p 0.42( 9.41%)d 3.07( 68.34%) 0.0000 -0.0208 0.2915 0.3212 -0.1842 -0.0073 -0.0175 -0.1793 -0.2295 0.0039 0.0005 -0.0086 0.0089 0.0030 0.0041 0.0032 0.0935 -0.1457 0.0897 -0.4172 0.1960 -0.1978 -0.1361 -0.0064 -0.2317 -0.5714 -0.0616 87. (0.00006) RY*(12) C 2 s( 34.16%)p 0.73( 24.83%)d 1.20( 41.01%) 88. (0.00004) RY*(13) C 2 s( 0.02%)p99.99( 58.20%)d99.99( 41.78%) 89. (0.00003) RY*(14) C 2 s( 17.18%)p 1.93( 33.12%)d 2.89( 49.70%) 90. (0.00001) RY*(15) C 2 s( 8.12%)p 6.22( 50.51%)d 5.09( 41.37%) 91. (0.00000) RY*(16) C 2 s( 3.75%)p 1.19( 4.46%)d24.50( 91.79%) 92. (0.00001) RY*(17) C 2 s( 3.52%)p 7.11( 25.00%)d20.34( 71.48%) 93. (0.00000) RY*(18) C 2 s( 0.61%)p12.46( 7.57%)d99.99( 91.82%) 94. (0.00001) RY*(19) C 2 s( 0.98%)p87.82( 86.28%)d12.97( 12.74%) 95. (0.00000) RY*(20) C 2 s( 0.51%)p99.99( 96.77%)d 5.26( 2.71%) 96. (0.00001) RY*(21) C 2 s( 1.35%)p41.41( 56.09%)d31.41( 42.55%) 97. (0.00000) RY*(22) C 2 s( 95.88%)p 0.01( 1.27%)d 0.03( 2.85%) 98. (0.00606) RY*( 1) C 3 s( 1.15%)p78.51( 90.11%)d 7.62( 8.75%) -0.0000 0.0200 0.0926 0.0500 0.0038 0.0126 -0.3118 0.0393 -0.0175 -0.0280 0.8894 -0.0510 0.0204 0.0018 -0.0835 0.0043 0.0013 0.0240 -0.1349 -0.0344 0.1097 0.0085 -0.0074 0.0513 -0.2250 0.0006 -0.0459 99. (0.00236) RY*( 2) C 3 s( 0.76%)p99.99( 97.50%)d 2.27( 1.74%) 0.0000 0.0104 0.0687 0.0505 -0.0166 0.0357 0.8303 -0.1594 -0.1182 0.0079 0.2324 0.0067 0.0152 -0.0158 -0.4300 0.0576 0.0468 0.0070 -0.0894 -0.0281 -0.0066 -0.0022 0.0457 0.0712 0.0259 0.0136 -0.0222 100. (0.00092) RY*( 3) C 3 s( 1.34%)p55.09( 74.10%)d18.26( 24.56%) -0.0000 0.0009 0.1094 -0.0343 0.0175 0.0108 -0.3394 -0.0659 -0.0198 0.0014 -0.1805 -0.0804 0.0158 0.0201 -0.7343 -0.2050 0.0006 -0.1446 0.0217 -0.0187 -0.2060 -0.3290 0.1018 -0.0097 -0.0918 0.2074 0.1062 101. (0.00076) RY*( 4) C 3 s( 37.57%)p 0.23( 8.72%)d 1.43( 53.71%) -0.0000 0.0021 0.6112 0.0124 0.0441 0.0005 -0.0174 -0.1173 0.0008 -0.0083 -0.2272 0.0511 0.0542 0.0015 0.1086 0.0642 0.0024 0.2051 -0.1602 -0.2237 0.0935 0.0774 -0.0604 0.4899 -0.3517 0.1726 -0.0865 102. (0.00052) RY*( 5) C 3 s( 1.01%)p 4.50( 4.56%)d93.31( 94.43%) 0.0000 0.0005 -0.0564 0.0815 0.0170 0.0011 0.0658 0.0086 0.0561 0.0016 0.0461 -0.0357 0.0269 0.0060 0.1546 0.0780 0.0623 -0.1250 -0.1920 -0.5783 -0.2834 0.1252 -0.1305 -0.3494 -0.0428 0.4713 0.3135 103. (0.00031) RY*( 6) C 3 s( 41.75%)p 0.36( 15.03%)d 1.04( 43.22%) -0.0000 0.0144 0.5860 -0.2718 -0.0050 0.0171 0.0452 0.1521 -0.2736 -0.0204 0.0667 -0.1678 0.0610 -0.0040 0.0655 -0.0023 0.0946 0.0029 0.2484 0.3184 -0.1837 0.1227 -0.1849 -0.4127 0.0861 0.0913 -0.0097 104. (0.00021) RY*( 7) C 3 s( 3.53%)p13.61( 47.98%)d13.76( 48.50%) -0.0000 0.0025 0.1748 0.0658 0.0192 0.0154 0.0861 0.3316 0.3904 -0.0025 -0.0105 0.0125 0.3298 -0.0066 0.0195 -0.1852 -0.2569 0.3313 -0.4308 0.1031 -0.0088 -0.1870 0.2319 -0.2187 0.1923 0.0322 -0.0656 105. (0.00014) RY*( 8) C 3 s( 3.04%)p 4.84( 14.73%)d27.03( 82.23%) -0.0000 0.0142 -0.0075 0.1416 0.1005 -0.0101 -0.1075 -0.0485 -0.0014 -0.0120 -0.0662 0.2686 -0.1399 0.0089 -0.1450 0.0910 -0.0876 -0.3280 -0.3398 0.2824 0.0759 0.4225 -0.0614 -0.0692 0.1459 0.3499 -0.4278 106. (0.00011) RY*( 9) C 3 s( 7.45%)p 5.08( 37.87%)d 7.34( 54.68%) -0.0000 -0.0040 0.1873 -0.1840 0.0746 -0.0112 0.0657 -0.4033 0.3761 -0.0121 0.0653 0.0613 -0.0708 0.0032 0.2303 -0.0148 0.0613 -0.4437 -0.1772 0.2698 -0.1929 -0.0752 0.2851 -0.0168 -0.1488 -0.1572 0.2728 107. (0.00009) RY*(10) C 3 s( 29.91%)p 0.72( 21.51%)d 1.62( 48.58%) 108. (0.00007) RY*(11) C 3 s( 16.81%)p 2.93( 49.30%)d 2.02( 33.88%) 109. (0.00004) RY*(12) C 3 s( 17.58%)p 3.38( 59.43%)d 1.31( 22.99%) 110. (0.00004) RY*(13) C 3 s( 19.85%)p 1.29( 25.57%)d 2.75( 54.58%) 111. (0.00001) RY*(14) C 3 s( 4.61%)p 7.36( 33.94%)d13.32( 61.44%) 112. (0.00001) RY*(15) C 3 s( 5.11%)p 5.50( 28.09%)d13.07( 66.80%) 113. (0.00001) RY*(16) C 3 s( 4.63%)p 4.02( 18.62%)d16.59( 76.75%) 114. (0.00000) RY*(17) C 3 s( 77.72%)p 0.12( 9.24%)d 0.17( 13.03%) 115. (0.00000) RY*(18) C 3 s( 0.45%)p16.03( 7.17%)d99.99( 92.38%) 116. (0.00000) RY*(19) C 3 s( 3.12%)p29.81( 92.99%)d 1.25( 3.89%) 117. (0.00001) RY*(20) C 3 s( 4.96%)p 3.29( 16.31%)d15.87( 78.73%) 118. (0.00001) RY*(21) C 3 s( 2.32%)p39.80( 92.26%)d 2.34( 5.43%) 119. (0.00001) RY*(22) C 3 s( 15.43%)p 3.57( 55.16%)d 1.91( 29.40%) 120. (0.00526) RY*( 1) C 4 s( 0.20%)p99.99( 90.30%)d48.01( 9.51%) 0.0000 0.0208 0.0328 -0.0214 0.0031 -0.0050 0.6195 -0.0676 -0.0186 -0.0150 0.5764 -0.1590 0.0367 0.0037 -0.3905 0.0501 0.0092 -0.1147 0.2528 -0.0454 -0.0344 0.0130 -0.0824 -0.0115 0.0342 -0.0623 0.0511 121. (0.00260) RY*( 2) C 4 s( 4.83%)p19.12( 92.34%)d 0.59( 2.83%) -0.0000 -0.0119 0.2116 -0.0559 0.0163 0.0352 0.6521 -0.0833 -0.1143 -0.0291 -0.6746 0.0993 0.0855 -0.0141 -0.0187 0.0197 0.0533 0.0597 -0.0439 -0.0586 0.0598 -0.0276 0.0022 0.0690 -0.0631 0.0602 -0.0511 122. (0.00176) RY*( 3) C 4 s( 9.68%)p 9.06( 87.66%)d 0.28( 2.67%) -0.0000 -0.0014 0.3095 -0.0290 -0.0113 0.0199 -0.3410 -0.1007 -0.0733 0.0031 -0.1786 -0.0273 0.0018 0.0197 -0.8239 -0.1617 -0.0796 0.0437 -0.0552 -0.0873 -0.0524 -0.0325 0.0586 -0.0030 -0.0418 0.0622 0.0349 123. (0.00100) RY*( 4) C 4 s( 75.10%)p 0.24( 18.13%)d 0.09( 6.78%) -0.0000 -0.0045 0.8656 -0.0342 -0.0206 0.0183 -0.0253 0.1045 -0.0580 0.0064 0.2765 0.0353 0.0344 -0.0134 0.2825 -0.0494 0.0685 0.0655 -0.1718 -0.0404 0.0325 -0.0014 0.0591 0.1250 0.0808 -0.0734 -0.0153 124. (0.00058) RY*( 5) C 4 s( 0.73%)p40.06( 29.11%)d96.55( 70.16%) -0.0000 0.0021 0.0757 0.0371 0.0126 0.0041 -0.0307 0.2448 -0.1049 -0.0021 -0.0746 0.0937 0.0287 -0.0144 -0.0266 0.4355 -0.1162 -0.0381 0.0808 -0.1083 -0.3587 0.6758 0.0583 -0.0919 -0.1763 -0.0922 0.2123 125. (0.00046) RY*( 6) C 4 s( 1.86%)p11.24( 20.94%)d41.44( 77.20%) -0.0000 0.0021 0.1023 -0.0835 0.0344 0.0155 -0.1097 0.2051 -0.1516 0.0050 -0.1714 -0.1106 0.2179 -0.0034 0.0428 -0.1954 0.0542 -0.6650 0.3681 0.2416 -0.0834 0.0671 -0.1764 0.0664 0.2587 0.0931 -0.1149 126. (0.00034) RY*( 7) C 4 s( 1.09%)p25.34( 27.63%)d65.36( 71.28%) -0.0000 -0.0011 0.0227 0.1017 -0.0065 0.0118 -0.0425 -0.3526 0.3084 0.0020 0.0155 0.1552 -0.1700 -0.0038 0.0049 0.0131 -0.0390 -0.4120 -0.0465 -0.1346 0.1420 0.1711 -0.1088 0.5473 -0.3658 -0.1419 -0.0888 127. (0.00023) RY*( 8) C 4 s( 2.50%)p 6.13( 15.31%)d32.90( 82.19%) -0.0000 -0.0022 0.0391 0.1531 -0.0026 -0.0041 0.0058 0.2076 0.0698 0.0003 0.0495 0.1652 -0.1395 -0.0203 0.0006 0.2329 -0.0360 -0.3110 0.0586 -0.5141 0.1214 -0.2145 0.2847 -0.2058 -0.0036 0.4863 -0.1916 128. (0.00012) RY*( 9) C 4 s( 34.70%)p 1.69( 58.52%)d 0.20( 6.79%) 0.0000 0.0102 0.0550 0.5715 -0.1311 -0.0068 -0.0529 -0.3095 -0.0128 0.0027 0.0335 -0.0575 0.6297 -0.0014 0.0160 0.2681 -0.1155 0.0133 -0.0589 0.1609 -0.0429 -0.0850 -0.0199 -0.0397 -0.0320 0.1197 -0.1092 129. (0.00011) RY*(10) C 4 s( 5.08%)p10.84( 55.08%)d 7.85( 39.85%) -0.0000 0.0016 -0.0579 0.1912 0.1043 0.0015 -0.0219 0.4636 -0.2786 -0.0053 0.0224 0.1803 -0.1336 -0.0046 -0.1876 0.3999 0.1081 0.0662 -0.0335 0.2720 0.1200 -0.3136 -0.1334 0.4207 -0.0512 -0.0885 -0.0306 130. (0.00007) RY*(11) C 4 s( 1.74%)p 4.84( 8.42%)d51.67( 89.84%) 131. (0.00003) RY*(12) C 4 s( 7.46%)p 2.07( 15.42%)d10.33( 77.12%) 132. (0.00004) RY*(13) C 4 s( 10.07%)p 2.80( 28.17%)d 6.13( 61.75%) 133. (0.00003) RY*(14) C 4 s( 6.92%)p 1.87( 12.93%)d11.57( 80.15%) 134. (0.00003) RY*(15) C 4 s( 11.47%)p 7.50( 86.08%)d 0.21( 2.45%) 135. (0.00000) RY*(16) C 4 s( 0.14%)p32.41( 4.69%)d99.99( 95.16%) 136. (0.00000) RY*(17) C 4 s( 92.97%)p 0.06( 5.90%)d 0.01( 1.12%) 137. (0.00000) RY*(18) C 4 s( 0.43%)p99.99( 93.82%)d13.26( 5.74%) 138. (0.00001) RY*(19) C 4 s( 1.15%)p77.63( 89.42%)d 8.19( 9.43%) 139. (0.00001) RY*(20) C 4 s( 3.94%)p 2.22( 8.77%)d22.16( 87.29%) 140. (0.00001) RY*(21) C 4 s( 27.62%)p 1.80( 49.67%)d 0.82( 22.71%) 141. (0.00000) RY*(22) C 4 s( 0.43%)p 4.41( 1.89%)d99.99( 97.68%) 142. (0.01243) RY*( 1) C 5 s( 6.56%)p13.82( 90.65%)d 0.43( 2.79%) -0.0000 0.0544 0.2492 -0.0196 -0.0114 0.0107 0.8359 -0.0531 0.0060 -0.0236 -0.3213 0.0064 0.0022 -0.0410 -0.3145 -0.0111 0.0161 -0.0338 -0.0217 0.0132 -0.0302 -0.0263 -0.0119 0.1030 -0.0084 -0.1048 -0.0521 143. (0.00515) RY*( 2) C 5 s( 2.39%)p12.79( 30.59%)d28.01( 67.02%) 0.0000 0.0120 -0.1054 0.1124 0.0072 0.0163 0.1412 0.3061 -0.0410 -0.0044 -0.3138 0.0259 0.0450 0.0387 0.2055 0.2010 -0.0709 -0.2079 0.0654 -0.3745 0.0314 0.2924 0.0001 -0.4161 -0.0187 0.4450 0.1563 144. (0.00404) RY*( 3) C 5 s( 0.10%)p99.99( 80.68%)d99.99( 19.21%) 0.0000 -0.0028 0.0271 -0.0167 -0.0045 -0.0035 -0.2645 -0.0763 0.0276 -0.0205 -0.7949 0.0780 0.1061 0.0023 0.2634 -0.1051 -0.0159 -0.1450 0.0222 0.3421 0.0267 -0.0653 -0.0096 0.0276 0.0421 -0.2141 -0.0097 145. (0.00158) RY*( 4) C 5 s( 32.61%)p 0.39( 12.60%)d 1.68( 54.80%) -0.0000 0.0022 0.5696 0.0379 -0.0141 0.0261 -0.2118 -0.0273 -0.0966 0.0048 -0.2048 0.0281 -0.1101 -0.0124 -0.0602 0.1007 0.0397 0.5775 -0.1350 -0.1658 0.0481 -0.0809 0.1716 0.0916 0.1180 0.2986 0.1380 146. (0.00148) RY*( 5) C 5 s( 31.81%)p 0.32( 10.33%)d 1.82( 57.86%) 0.0000 0.0015 0.5610 0.0576 -0.0019 0.0174 0.0086 -0.0274 -0.0141 -0.0192 0.2885 -0.0130 0.1225 -0.0073 0.0552 0.0007 0.0125 -0.3770 -0.0117 0.4246 0.0820 0.1018 0.1090 -0.3663 0.2499 0.0182 0.1736 147. (0.00071) RY*( 6) C 5 s( 1.10%)p79.19( 87.50%)d10.32( 11.40%) -0.0000 -0.0052 0.1012 -0.0076 0.0268 -0.0130 0.3085 0.0456 0.1127 -0.0033 0.1462 -0.1443 0.0068 -0.0214 0.8421 0.0145 0.1132 0.1354 -0.0761 -0.0632 0.0759 -0.0513 0.0063 0.2021 0.1072 -0.0635 -0.1450 148. (0.00056) RY*( 7) C 5 s( 3.41%)p 1.06( 3.60%)d27.28( 92.99%) 0.0000 -0.0022 0.1371 0.1100 0.0562 0.0068 0.0543 -0.0296 0.1249 -0.0026 0.0362 0.0078 -0.0641 -0.0056 0.0814 0.0494 -0.0448 0.2502 0.3924 0.1747 0.2668 -0.2169 -0.2709 -0.3148 -0.6248 -0.0202 0.0364 149. (0.00037) RY*( 8) C 5 s( 13.22%)p 1.16( 15.31%)d 5.41( 71.48%) 0.0000 -0.0152 0.3134 -0.1835 0.0071 0.0058 -0.1365 -0.1811 0.1684 -0.0037 -0.0214 -0.1008 0.1068 -0.0009 0.0174 -0.2254 0.0074 0.0073 -0.1833 -0.4245 -0.2801 0.3174 -0.3009 -0.2656 -0.1552 -0.3431 -0.1374 150. (0.00027) RY*( 9) C 5 s( 4.14%)p 0.96( 3.99%)d22.18( 91.87%) 0.0000 -0.0082 0.1754 -0.0982 -0.0307 0.0046 -0.0767 -0.0138 0.0808 -0.0016 -0.0098 0.0029 -0.0059 -0.0016 0.0104 -0.1643 -0.0003 -0.3825 0.0445 -0.2758 -0.1079 -0.5721 0.3778 -0.0515 -0.1980 0.2064 -0.3582 151. (0.00022) RY*(10) C 5 s( 0.66%)p40.91( 27.16%)d99.99( 72.17%) 0.0000 -0.0024 0.0664 -0.0463 -0.0092 0.0003 0.0177 0.0703 0.0913 -0.0016 0.0561 0.2946 0.3718 -0.0011 0.0204 -0.1394 -0.1001 0.1299 0.6569 -0.1225 -0.2920 -0.1060 -0.1496 0.0826 0.3580 0.0265 0.0616 152. (0.00010) RY*(11) C 5 s( 10.66%)p 6.07( 64.71%)d 2.31( 24.63%) -0.0000 0.0086 -0.1369 0.0271 0.2950 -0.0090 0.0724 -0.7027 0.1504 0.0034 0.0017 -0.0202 0.2584 0.0032 0.0468 -0.2352 -0.0258 -0.0043 -0.0020 -0.0095 0.1182 0.1668 0.1469 0.0831 -0.0875 0.3746 0.1671 153. (0.00010) RY*(12) C 5 s( 14.53%)p 0.53( 7.74%)d 5.35( 77.73%) 154. (0.00006) RY*(13) C 5 s( 3.47%)p19.09( 66.33%)d 8.69( 30.20%) 155. (0.00003) RY*(14) C 5 s( 0.49%)p99.99( 91.20%)d16.93( 8.31%) 156. (0.00003) RY*(15) C 5 s( 38.24%)p 1.10( 42.16%)d 0.51( 19.60%) 157. (0.00000) RY*(16) C 5 s( 1.35%)p12.09( 16.34%)d60.90( 82.31%) 158. (0.00000) RY*(17) C 5 s( 2.67%)p35.42( 94.40%)d 1.10( 2.93%) 159. (0.00001) RY*(18) C 5 s( 2.92%)p 4.03( 11.76%)d29.26( 85.32%) 160. (0.00001) RY*(19) C 5 s( 4.33%)p18.82( 81.55%)d 3.26( 14.11%) 161. (0.00001) RY*(20) C 5 s( 39.69%)p 1.14( 45.08%)d 0.38( 15.23%) 162. (0.00000) RY*(21) C 5 s( 82.25%)p 0.09( 7.53%)d 0.12( 10.22%) 163. (0.00000) RY*(22) C 5 s( 3.63%)p 2.47( 8.97%)d24.11( 87.41%) 164. (0.00525) RY*( 1) O 6 s( 0.25%)p99.99( 98.99%)d 2.97( 0.75%) 0.0000 0.0008 0.0458 0.0208 0.0016 0.0007 0.1399 -0.0592 -0.0055 -0.0168 0.9043 -0.0245 -0.0081 0.0041 -0.3809 0.0552 0.0021 0.0130 0.0588 -0.0153 -0.0379 -0.0114 -0.0134 0.0021 0.0311 0.0262 0.0164 165. (0.00318) RY*( 2) O 6 s( 1.73%)p56.00( 96.89%)d 0.80( 1.38%) 0.0000 0.0079 0.1268 0.0339 0.0035 -0.0080 -0.2641 -0.4047 -0.0144 0.0003 0.3429 0.0424 0.0103 0.0040 0.7713 -0.1405 0.0294 0.0223 0.0075 0.0715 0.0523 -0.0297 -0.0246 0.0046 0.0397 0.0077 -0.0475 166. (0.00155) RY*( 3) O 6 s( 2.99%)p32.05( 95.96%)d 0.35( 1.04%) 0.0000 0.0071 -0.1169 0.1273 -0.0035 -0.0218 -0.8504 0.1974 0.0105 0.0047 0.0659 0.1270 -0.0325 0.0038 -0.1383 0.3931 -0.0411 0.0295 0.0197 0.0602 -0.0406 0.0008 0.0225 0.0294 -0.0244 0.0412 0.0150 167. (0.00087) RY*( 4) O 6 s( 37.52%)p 1.48( 55.68%)d 0.18( 6.80%) -0.0000 -0.0019 0.6097 -0.0581 -0.0097 0.0020 -0.2755 0.3166 -0.0468 -0.0013 0.0037 -0.0817 -0.0290 0.0024 -0.1498 -0.5899 0.0213 0.0770 0.0609 0.0766 0.0432 0.0502 -0.0480 0.1679 0.0540 -0.1108 -0.0496 168. (0.00035) RY*( 5) O 6 s( 2.14%)p42.55( 90.91%)d 3.25( 6.95%) 0.0000 -0.0031 0.1335 -0.0588 0.0081 -0.0156 -0.1880 -0.7941 -0.0386 -0.0051 -0.1975 -0.1567 0.0442 -0.0024 -0.4182 -0.0297 0.0023 0.0645 -0.0558 0.1733 -0.0099 0.1542 -0.0141 -0.0366 -0.0220 -0.0732 0.0308 169. (0.00032) RY*( 6) O 6 s( 45.07%)p 1.11( 49.86%)d 0.11( 5.07%) 0.0000 0.0006 0.6493 -0.1700 0.0102 0.0039 0.1541 0.0813 -0.1499 -0.0087 -0.0370 -0.1383 0.0507 -0.0135 0.1329 0.6355 0.0317 0.0207 -0.0067 0.0578 -0.0430 0.1655 -0.0041 -0.0932 0.0342 0.0881 0.0054 170. (0.00024) RY*( 7) O 6 s( 3.10%)p28.98( 89.79%)d 2.30( 7.12%) 0.0000 0.0025 0.1572 -0.0789 0.0070 -0.0003 0.0700 -0.0863 -0.1294 -0.0045 -0.0271 0.9260 0.0169 -0.0077 -0.0789 -0.0505 0.0376 0.1575 -0.0923 -0.0801 -0.0776 0.0872 0.0104 -0.1096 -0.0621 0.0402 0.0140 171. (0.00012) RY*( 8) O 6 s( 11.50%)p 1.84( 21.17%)d 5.85( 67.33%) -0.0000 -0.0123 0.1677 0.2943 -0.0110 0.0321 0.1002 -0.0948 0.3467 -0.0152 -0.0357 0.1939 -0.1091 -0.0013 -0.0123 0.0859 -0.1137 -0.5697 0.0504 0.1533 -0.0848 0.0891 0.0034 0.5439 -0.0848 0.0629 -0.0241 172. (0.00010) RY*( 9) O 6 s( 0.21%)p24.32( 5.01%)d99.99( 94.78%) 0.0000 0.0070 -0.0234 0.0367 0.0110 -0.0180 -0.0352 0.0750 -0.1327 -0.0258 0.0041 0.0595 -0.0114 0.0139 -0.0161 -0.1232 0.0730 -0.5746 0.2083 0.3697 -0.1111 0.0836 -0.0471 -0.6215 0.1655 -0.0322 0.0381 173. (0.00008) RY*(10) O 6 s( 17.52%)p 0.29( 5.05%)d 4.42( 77.43%) 174. (0.00004) RY*(11) O 6 s( 1.05%)p30.72( 32.38%)d63.14( 66.56%) 175. (0.00001) RY*(12) O 6 s( 8.57%)p 5.12( 43.87%)d 5.55( 47.56%) 176. (0.00002) RY*(13) O 6 s( 11.63%)p 0.73( 8.45%)d 6.88( 79.93%) 177. (0.00000) RY*(14) O 6 s( 2.29%)p 1.00( 2.28%)d41.75( 95.43%) 178. (0.00000) RY*(15) O 6 s( 99.42%)p 0.00( 0.45%)d 0.00( 0.13%) 179. (0.00000) RY*(16) O 6 s( 0.04%)p60.89( 2.42%)d99.99( 97.54%) 180. (0.00000) RY*(17) O 6 s( 0.47%)p99.99( 98.53%)d 2.11( 1.00%) 181. (0.00000) RY*(18) O 6 s( 0.16%)p 3.51( 0.57%)d99.99( 99.27%) 182. (0.00001) RY*(19) O 6 s( 52.26%)p 0.05( 2.67%)d 0.86( 45.07%) 183. (0.00000) RY*(20) O 6 s( 1.18%)p 1.13( 1.33%)d82.39( 97.48%) 184. (0.00000) RY*(21) O 6 s( 0.08%)p99.99( 97.34%)d34.15( 2.58%) 185. (0.00000) RY*(22) O 6 s( 0.84%)p 1.15( 0.97%)d99.99( 98.19%) 186. (0.00552) RY*( 1) C 7 s( 0.09%)p99.99( 90.88%)d99.57( 9.02%) 0.0000 0.0208 -0.0145 -0.0154 0.0053 0.0065 0.4218 -0.0058 -0.0428 0.0181 -0.8372 0.1607 -0.0223 -0.0059 0.0016 -0.0296 0.0216 0.0331 -0.1430 -0.0917 0.1164 -0.0242 0.0200 0.0780 -0.1951 -0.0335 -0.0219 187. (0.00301) RY*( 2) C 7 s( 2.55%)p37.07( 94.45%)d 1.18( 3.00%) 0.0000 0.0121 0.1545 0.0351 -0.0156 -0.0432 -0.8073 0.1120 0.1076 -0.0007 -0.3669 0.0471 -0.0146 0.0216 0.3457 -0.0882 -0.0443 0.1054 -0.1062 -0.0373 0.0360 -0.0477 0.0486 0.0081 -0.0105 -0.0115 -0.0028 188. (0.00178) RY*( 3) C 7 s( 11.32%)p 7.65( 86.53%)d 0.19( 2.15%) 0.0000 0.0011 0.3315 0.0566 0.0080 -0.0207 0.3520 0.1045 0.0593 -0.0000 0.1842 0.0561 0.0164 -0.0216 0.8155 0.1334 0.0772 0.0400 -0.0220 0.0343 0.0867 -0.0814 -0.0155 -0.0311 0.0234 0.0102 -0.0476 189. (0.00101) RY*( 4) C 7 s( 77.63%)p 0.22( 17.42%)d 0.06( 4.95%) 0.0000 0.0042 0.8806 0.0225 0.0159 -0.0159 0.0144 -0.1274 0.0952 0.0192 0.0400 0.0626 -0.0356 0.0091 -0.3681 0.0111 -0.0748 0.1382 -0.0092 -0.0113 0.0289 0.0314 -0.0479 -0.0365 -0.1556 0.0211 0.0096 190. (0.00053) RY*( 5) C 7 s( 0.17%)p99.99( 21.87%)d99.99( 77.96%) 0.0000 0.0005 0.0105 0.0387 -0.0065 -0.0050 -0.0128 0.2115 -0.0958 -0.0029 0.0097 0.0881 -0.0479 -0.0087 -0.0451 0.3576 -0.1564 -0.1822 -0.0829 -0.2163 -0.3769 -0.4465 0.2250 -0.0568 -0.1942 0.4463 0.2462 191. (0.00047) RY*( 6) C 7 s( 0.41%)p18.44( 7.65%)d99.99( 91.94%) 0.0000 -0.0023 0.0491 0.0328 -0.0257 -0.0128 0.0215 -0.0699 0.0684 0.0134 -0.2100 0.0727 0.0849 0.0006 -0.0117 0.0757 -0.0604 -0.2176 0.2317 0.2467 -0.0840 -0.0836 0.0118 -0.7655 0.3055 -0.1857 0.1719 192. (0.00032) RY*( 7) C 7 s( 0.40%)p88.89( 35.80%)d99.99( 63.80%) -0.0000 -0.0052 -0.0063 0.0596 -0.0202 0.0036 -0.0219 -0.3483 0.4231 -0.0033 -0.0575 0.0516 0.0824 0.0033 0.1019 0.0465 -0.1783 -0.4000 0.5001 -0.1717 -0.0725 -0.0841 -0.1024 0.3558 -0.1217 -0.1522 0.1047 193. (0.00021) RY*( 8) C 7 s( 5.54%)p 1.15( 6.35%)d15.91( 88.11%) -0.0000 0.0001 -0.0588 0.2269 -0.0207 -0.0041 0.0116 0.0733 0.0924 -0.0083 -0.0114 0.0357 -0.0038 -0.0180 0.0434 0.1829 -0.1110 0.0694 -0.0519 -0.5502 -0.0512 0.6023 -0.3198 -0.2102 0.0669 0.1583 0.1718 194. (0.00011) RY*( 9) C 7 s( 26.39%)p 2.56( 67.47%)d 0.23( 6.14%) 0.0000 0.0078 -0.0693 0.4891 -0.1408 -0.0088 -0.0730 -0.4503 -0.2401 -0.0005 0.0065 0.2031 -0.5408 0.0066 0.0433 0.0707 0.2610 0.1029 0.1086 0.0635 -0.0357 -0.0861 -0.0665 -0.0426 -0.0410 0.0971 -0.0948 195. (0.00006) RY*(10) C 7 s( 19.48%)p 1.59( 30.89%)d 2.55( 49.63%) 196. (0.00006) RY*(11) C 7 s( 4.54%)p 6.05( 27.43%)d15.00( 68.04%) 197. (0.00004) RY*(12) C 7 s( 1.02%)p24.70( 25.27%)d72.04( 73.71%) 198. (0.00003) RY*(13) C 7 s( 4.64%)p 9.03( 41.87%)d11.54( 53.50%) 199. (0.00001) RY*(14) C 7 s( 0.78%)p99.99( 86.98%)d15.74( 12.25%) 200. (0.00002) RY*(15) C 7 s( 10.17%)p 6.60( 67.13%)d 2.23( 22.70%) 201. (0.00000) RY*(16) C 7 s( 0.53%)p30.70( 16.36%)d99.99( 83.11%) 202. (0.00000) RY*(17) C 7 s( 2.09%)p45.79( 95.60%)d 1.11( 2.32%) 203. (0.00000) RY*(18) C 7 s( 0.03%)p32.78( 1.12%)d99.99( 98.85%) 204. (0.00000) RY*(19) C 7 s( 87.43%)p 0.13( 11.04%)d 0.02( 1.54%) 205. (0.00000) RY*(20) C 7 s( 5.83%)p 1.28( 7.46%)d14.87( 86.71%) 206. (0.00001) RY*(21) C 7 s( 37.24%)p 1.25( 46.66%)d 0.43( 16.10%) 207. (0.00000) RY*(22) C 7 s( 1.85%)p 7.58( 13.99%)d45.59( 84.16%) 208. (0.00587) RY*( 1) C 8 s( 0.97%)p92.70( 90.28%)d 8.98( 8.75%) -0.0000 0.0201 0.0787 0.0559 0.0029 0.0198 -0.6253 0.0614 -0.0215 0.0176 -0.5953 0.0330 -0.0102 -0.0131 0.3878 -0.0258 0.0083 -0.0554 0.2624 0.0062 -0.0498 0.0113 -0.1087 0.0176 -0.0088 -0.0099 0.0245 209. (0.00229) RY*( 2) C 8 s( 0.60%)p99.99( 98.00%)d 2.35( 1.40%) 0.0000 0.0104 0.0572 0.0479 -0.0171 0.0286 0.6405 -0.1317 -0.1198 -0.0287 -0.7170 0.0873 0.0610 -0.0067 -0.0947 0.0278 0.0365 -0.0441 0.0060 0.0179 -0.0520 0.0250 0.0024 0.0207 0.0874 -0.0164 0.0048 210. (0.00090) RY*( 3) C 8 s( 0.48%)p99.99( 71.88%)d57.52( 27.64%) 0.0000 0.0015 0.0664 -0.0144 0.0137 0.0140 -0.3136 -0.0442 -0.0095 0.0046 -0.1872 -0.0204 -0.0156 0.0204 -0.7258 -0.2351 0.0061 0.2539 -0.0937 -0.0150 -0.1922 0.3145 0.0937 -0.1538 -0.0948 -0.1125 0.1140 211. (0.00074) RY*( 4) C 8 s( 35.19%)p 0.22( 7.71%)d 1.62( 57.10%) -0.0000 0.0029 0.5902 0.0370 0.0465 0.0034 0.0663 -0.1359 -0.0020 0.0068 0.1962 0.0210 -0.0559 -0.0002 -0.0945 0.0460 0.0327 -0.5083 0.3741 0.0395 -0.1421 0.3500 -0.1398 0.0537 -0.0696 0.0336 -0.0038 212. (0.00051) RY*( 5) C 8 s( 0.64%)p13.55( 8.70%)d99.99( 90.66%) -0.0000 0.0005 -0.0399 0.0690 0.0085 0.0023 0.0837 0.0270 0.0859 0.0013 0.0125 0.0756 -0.0257 0.0036 0.2374 0.0285 0.0905 0.0690 0.0441 -0.5948 -0.1794 0.2967 0.3956 -0.3649 -0.1048 0.3539 0.0017 213. (0.00031) RY*( 6) C 8 s( 45.90%)p 0.27( 12.57%)d 0.90( 41.53%) -0.0000 0.0150 0.6252 -0.2604 0.0081 0.0241 0.0293 0.2326 -0.1938 0.0072 -0.0115 0.0855 -0.0181 -0.0134 0.0938 -0.0900 0.0879 0.3455 -0.1967 0.1940 0.0081 -0.2431 0.0358 -0.1670 -0.1531 0.2804 -0.1709 214. (0.00022) RY*( 7) C 8 s( 0.99%)p47.86( 47.43%)d52.03( 51.57%) 0.0000 -0.0035 0.0716 0.0658 0.0208 0.0099 0.0842 0.2437 0.2656 -0.0104 -0.0092 -0.1688 -0.5431 -0.0028 0.0243 -0.1112 0.0251 -0.0589 0.0785 0.1567 -0.1588 -0.1495 0.0814 -0.3847 0.4848 -0.1599 0.1366 215. (0.00013) RY*( 8) C 8 s( 2.63%)p 7.67( 20.19%)d29.31( 77.18%) -0.0000 0.0100 0.0785 0.0765 0.1192 -0.0053 -0.0231 -0.3115 0.2349 0.0208 0.0322 -0.1206 -0.0604 -0.0031 0.0129 0.1500 -0.0823 0.4466 0.0948 0.0469 -0.2980 0.0694 -0.0619 0.4185 0.3763 0.3673 -0.1093 216. (0.00010) RY*( 9) C 8 s( 12.23%)p 2.21( 26.98%)d 4.97( 60.79%) -0.0000 0.0096 -0.0638 0.3413 0.0402 -0.0014 0.1004 -0.0982 0.1195 -0.0009 0.0942 0.3039 -0.0466 -0.0089 0.3144 -0.1415 0.1161 0.1447 -0.1784 0.4265 -0.3897 0.1777 0.0232 0.0006 -0.3504 -0.1863 0.1785 217. (0.00008) RY*(10) C 8 s( 26.01%)p 0.51( 13.17%)d 2.34( 60.83%) 218. (0.00007) RY*(11) C 8 s( 19.09%)p 2.59( 49.37%)d 1.65( 31.54%) 219. (0.00005) RY*(12) C 8 s( 8.78%)p 8.58( 75.32%)d 1.81( 15.90%) 220. (0.00004) RY*(13) C 8 s( 22.25%)p 1.22( 27.05%)d 2.28( 50.70%) 221. (0.00000) RY*(14) C 8 s( 9.18%)p 1.09( 10.04%)d 8.79( 80.78%) 222. (0.00001) RY*(15) C 8 s( 3.98%)p11.36( 45.20%)d12.77( 50.82%) 223. (0.00001) RY*(16) C 8 s( 14.68%)p 5.14( 75.49%)d 0.67( 9.83%) 224. (0.00000) RY*(17) C 8 s( 2.74%)p 4.54( 12.44%)d30.94( 84.82%) 225. (0.00000) RY*(18) C 8 s( 0.07%)p99.99( 9.76%)d99.99( 90.17%) 226. (0.00001) RY*(19) C 8 s( 0.13%)p99.99( 91.54%)d64.36( 8.33%) 227. (0.00000) RY*(20) C 8 s( 2.36%)p39.88( 94.22%)d 1.45( 3.42%) 228. (0.00000) RY*(21) C 8 s( 90.92%)p 0.05( 4.65%)d 0.05( 4.42%) 229. (0.00000) RY*(22) C 8 s( 0.30%)p27.52( 8.17%)d99.99( 91.53%) 230. (0.00087) RY*( 1) H 9 s( 99.66%)p 0.00( 0.34%) -0.0012 0.9983 0.0035 -0.0022 -0.0434 0.0393 231. (0.00019) RY*( 2) H 9 s( 4.30%)p22.27( 95.70%) 0.0013 -0.0291 0.2053 0.3293 0.1525 0.9085 232. (0.00016) RY*( 3) H 9 s( 89.95%)p 0.11( 10.05%) 0.0042 -0.0079 0.9484 -0.2413 -0.1815 -0.0966 233. (0.00004) RY*( 4) H 9 s( 2.37%)p41.12( 97.63%) 234. (0.00005) RY*( 5) H 9 s( 3.76%)p25.57( 96.24%) 235. (0.00241) RY*( 1) H 10 s( 99.55%)p 0.00( 0.45%) 0.0029 0.9977 0.0005 0.0493 -0.0457 -0.0013 236. (0.00025) RY*( 2) H 10 s( 91.83%)p 0.09( 8.17%) 0.0029 -0.0165 0.9581 0.1248 -0.2174 0.1372 237. (0.00022) RY*( 3) H 10 s( 1.59%)p61.83( 98.41%) 0.0001 0.0065 0.1260 -0.3600 -0.2189 -0.8981 238. (0.00006) RY*( 4) H 10 s( 3.43%)p28.15( 96.57%) 239. (0.00004) RY*( 5) H 10 s( 3.62%)p26.60( 96.38%) 240. (0.00222) RY*( 1) H 11 s( 99.47%)p 0.01( 0.53%) 0.0026 0.9974 0.0003 0.0705 0.0123 -0.0122 241. (0.00025) RY*( 2) H 11 s( 53.33%)p 0.88( 46.67%) 0.0021 0.0016 0.7302 -0.1421 0.0018 -0.6682 242. (0.00021) RY*( 3) H 11 s( 39.72%)p 1.52( 60.28%) 0.0020 -0.0238 0.6298 0.3893 0.2896 0.6062 243. (0.00006) RY*( 4) H 11 s( 5.04%)p18.83( 94.96%) 244. (0.00004) RY*( 5) H 11 s( 2.47%)p39.55( 97.53%) 245. (0.00087) RY*( 1) H 12 s( 99.69%)p 0.00( 0.31%) -0.0013 0.9984 0.0032 0.0254 0.0499 0.0014 246. (0.00019) RY*( 2) H 12 s( 4.08%)p23.50( 95.92%) 0.0012 -0.0233 0.2007 0.3548 0.2492 0.8782 247. (0.00015) RY*( 3) H 12 s( 89.18%)p 0.12( 10.82%) 0.0046 -0.0077 0.9443 -0.1805 0.1915 -0.1974 248. (0.00004) RY*( 4) H 12 s( 6.28%)p14.93( 93.72%) 249. (0.00005) RY*( 5) H 12 s( 0.82%)p99.99( 99.18%) 250. (0.00080) RY*( 1) H 13 s( 96.42%)p 0.04( 3.58%) -0.0030 0.9819 0.0046 0.1336 -0.1084 -0.0787 251. (0.00013) RY*( 2) H 13 s( 44.31%)p 1.26( 55.69%) 0.0008 -0.0925 0.6592 0.7387 0.0254 0.1030 252. (0.00010) RY*( 3) H 13 s( 0.82%)p99.99( 99.18%) 253. (0.00006) RY*( 4) H 13 s( 55.23%)p 0.81( 44.77%) 254. (0.00004) RY*( 5) H 13 s( 3.25%)p29.75( 96.75%) 255. (0.00095) RY*( 1) H 14 s( 97.96%)p 0.02( 2.04%) -0.0031 0.9897 0.0061 0.1363 -0.0289 -0.0310 256. (0.00014) RY*( 2) H 14 s( 48.06%)p 1.08( 51.94%) 0.0004 -0.0940 0.6868 0.4947 -0.2414 -0.4652 257. (0.00010) RY*( 3) H 14 s( 0.12%)p99.99( 99.88%) 0.0001 0.0183 0.0289 -0.2804 -0.9326 0.2248 258. (0.00005) RY*( 4) H 14 s( 38.71%)p 1.58( 61.29%) 259. (0.00006) RY*( 5) H 14 s( 15.17%)p 5.59( 84.83%) 260. (0.00080) RY*( 1) H 15 s( 96.17%)p 0.04( 3.83%) -0.0029 0.9807 0.0024 0.1681 0.0166 -0.0986 261. (0.00012) RY*( 2) H 15 s( 44.22%)p 1.26( 55.78%) 0.0017 -0.0819 0.6599 0.6382 -0.3061 0.2384 262. (0.00010) RY*( 3) H 15 s( 0.28%)p99.99( 99.72%) 263. (0.00007) RY*( 4) H 15 s( 51.54%)p 0.94( 48.46%) 264. (0.00003) RY*( 5) H 15 s( 7.81%)p11.81( 92.19%) 265. (0.00568) RY*( 1) C 16 s( 0.03%)p99.99( 93.28%)d99.99( 6.69%) -0.0000 -0.0013 0.0143 0.0090 0.0037 0.0059 0.5504 0.1158 -0.0029 -0.0035 -0.1747 -0.0202 0.0032 -0.0084 -0.7504 -0.1495 -0.0055 -0.1256 0.0378 -0.1226 0.0355 0.0520 -0.0401 0.0363 -0.0171 -0.1475 0.0753 266. (0.00302) RY*( 2) C 16 s( 44.75%)p 1.14( 51.02%)d 0.09( 4.23%) 0.0000 0.0058 0.6642 -0.0793 -0.0008 -0.0114 -0.1633 -0.0195 0.0110 0.0142 0.6355 0.0952 -0.0294 -0.0076 -0.2531 -0.0673 0.0167 0.1373 -0.0433 0.0375 0.0126 0.0200 -0.0415 -0.0470 -0.0318 -0.1211 0.0041 267. (0.00242) RY*( 3) C 16 s( 5.06%)p13.86( 70.09%)d 4.91( 24.85%) 0.0000 -0.0174 0.1951 0.1097 0.0128 -0.0074 0.6635 -0.0219 0.0449 -0.0157 0.2098 0.1792 -0.0066 0.0128 0.4252 -0.0034 -0.0282 -0.1101 -0.0298 -0.3015 0.0261 -0.2434 0.0326 -0.1332 0.0023 0.2557 -0.0217 268. (0.00224) RY*( 4) C 16 s( 15.63%)p 2.22( 34.71%)d 3.18( 49.66%) 0.0000 -0.0150 -0.2091 0.3348 0.0175 0.0429 -0.3197 0.1620 -0.0510 0.0571 0.1988 0.3021 0.0036 0.0131 -0.2652 0.0870 -0.0451 -0.5273 -0.0510 -0.0692 -0.0630 -0.2377 0.0045 -0.2790 0.0802 0.2552 0.0357 269. (0.00124) RY*( 5) C 16 s( 33.84%)p 1.13( 38.20%)d 0.83( 27.97%) -0.0000 -0.0048 0.5600 0.1573 -0.0053 0.0348 -0.1239 0.0914 0.0163 0.0120 -0.5390 0.2334 -0.0461 0.0262 -0.0182 0.0515 -0.0766 -0.0546 -0.0920 0.0968 -0.0422 -0.0671 -0.0252 0.3604 -0.0256 0.3465 0.0363 270. (0.00104) RY*( 6) C 16 s( 3.65%)p 4.56( 16.67%)d21.81( 79.67%) -0.0000 -0.0060 0.1809 0.0614 0.0030 0.0234 0.0234 0.0986 -0.1503 -0.0050 -0.0368 0.0550 0.0707 -0.0156 0.2521 -0.0000 0.2452 -0.5525 -0.0108 -0.0794 -0.0418 0.6148 -0.0453 0.0163 0.0242 -0.3194 -0.0198 271. (0.00092) RY*( 7) C 16 s( 0.63%)p16.82( 10.54%)d99.99( 88.83%) -0.0000 -0.0038 -0.0378 0.0695 0.0008 0.0166 -0.1772 0.1531 -0.1111 0.0114 0.0001 0.0735 0.0122 0.0046 0.0731 -0.0670 0.1499 0.0039 -0.0639 -0.4981 0.1101 -0.4299 0.1525 0.4262 -0.0844 -0.4675 0.0923 272. (0.00053) RY*( 8) C 16 s( 1.20%)p13.55( 16.28%)d68.68( 82.52%) -0.0000 0.0009 0.1095 0.0031 0.0020 0.0314 -0.2127 0.0322 0.0301 0.0006 -0.2935 0.0881 -0.0570 0.0198 -0.0390 -0.1184 0.0402 0.3254 -0.0573 -0.5987 0.0774 0.2114 -0.0747 -0.5440 0.0181 0.0524 -0.0471 273. (0.00023) RY*( 9) C 16 s( 15.56%)p 2.57( 40.01%)d 2.85( 44.42%) 0.0000 -0.0099 0.2912 -0.2622 0.0448 0.0046 -0.0141 0.3324 -0.0402 0.0277 -0.2096 -0.4521 0.0512 -0.0016 0.0828 0.1505 -0.0810 -0.2296 0.0372 0.1436 0.0403 -0.3778 0.0871 -0.3988 0.1342 -0.1998 0.0245 274. (0.00016) RY*(10) C 16 s( 8.49%)p 7.29( 61.92%)d 3.48( 29.58%) 0.0000 -0.0078 0.1246 0.2623 -0.0228 -0.0051 0.0172 -0.7257 0.0341 0.0079 -0.2028 0.0995 0.1829 -0.0136 -0.0303 0.0553 0.0493 -0.0604 -0.0469 0.1246 -0.1702 -0.2027 0.0724 -0.2479 -0.0741 -0.3501 0.0981 275. (0.00012) RY*(11) C 16 s( 5.25%)p 8.55( 44.87%)d 9.51( 49.89%) 0.0000 0.0041 -0.0779 0.2111 -0.0426 -0.0129 0.1608 0.4075 -0.0803 -0.0023 -0.0446 0.4536 -0.1004 -0.0082 0.0887 0.1560 -0.0078 0.3514 -0.2456 0.3518 -0.0488 0.0235 0.0043 -0.1816 0.1328 -0.3474 0.1307 276. (0.00004) RY*(12) C 16 s( 8.98%)p 5.76( 51.75%)d 4.37( 39.27%) 277. (0.00003) RY*(13) C 16 s( 0.40%)p99.99( 77.10%)d56.33( 22.50%) 278. (0.00002) RY*(14) C 16 s( 41.56%)p 0.82( 34.27%)d 0.58( 24.17%) 279. (0.00001) RY*(15) C 16 s( 2.72%)p32.45( 88.16%)d 3.36( 9.12%) 280. (0.00000) RY*(16) C 16 s( 2.79%)p 6.60( 18.38%)d28.28( 78.83%) 281. (0.00000) RY*(17) C 16 s( 99.14%)p 0.00( 0.25%)d 0.01( 0.61%) 282. (0.00001) RY*(18) C 16 s( 3.99%)p 1.25( 4.97%)d22.85( 91.05%) 283. (0.00000) RY*(19) C 16 s( 2.24%)p40.74( 91.42%)d 2.82( 6.34%) 284. (0.00001) RY*(20) C 16 s( 1.34%)p 7.73( 10.33%)d66.10( 88.33%) 285. (0.00000) RY*(21) C 16 s( 0.26%)p69.40( 17.87%)d99.99( 81.88%) 286. (0.00000) RY*(22) C 16 s( 2.54%)p11.30( 28.66%)d27.14( 68.81%) 287. (0.00118) RY*( 1) H 17 s( 97.95%)p 0.02( 2.05%) -0.0039 0.9897 -0.0019 0.1145 0.0406 0.0757 288. (0.00033) RY*( 2) H 17 s( 99.52%)p 0.00( 0.48%) 0.0018 -0.0023 0.9976 0.0566 0.0128 -0.0373 289. (0.00015) RY*( 3) H 17 s( 1.92%)p51.14( 98.08%) -0.0008 0.1295 0.0491 -0.8449 -0.4950 -0.1479 290. (0.00008) RY*( 4) H 17 s( 0.11%)p99.99( 99.89%) 291. (0.00006) RY*( 5) H 17 s( 0.54%)p99.99( 99.46%) 292. (0.00223) RY*( 1) H 18 s( 99.77%)p 0.00( 0.23%) -0.0044 0.9989 -0.0007 0.0324 0.0045 0.0345 293. (0.00028) RY*( 2) H 18 s( 97.02%)p 0.03( 2.98%) 0.0024 -0.0058 0.9850 0.0166 0.0097 0.1715 294. (0.00017) RY*( 3) H 18 s( 1.05%)p94.23( 98.95%) -0.0007 0.0405 0.0941 -0.7002 -0.5525 -0.4404 295. (0.00008) RY*( 4) H 18 s( 0.88%)p99.99( 99.12%) 296. (0.00006) RY*( 5) H 18 s( 1.31%)p75.24( 98.69%) 297. (0.02101) RY*( 1) C 19 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.29%) -0.0000 0.0005 0.0063 0.0027 0.0014 -0.0202 -0.4765 0.0192 0.0040 0.0099 0.1855 -0.0071 -0.0042 0.0409 0.8552 -0.0370 -0.0133 -0.0211 0.0148 -0.0035 0.0031 0.0291 -0.0196 -0.0002 0.0019 -0.0272 0.0162 298. (0.01327) RY*( 2) C 19 s( 13.45%)p 6.00( 80.67%)d 0.44( 5.88%) 0.0000 0.0508 0.3614 0.0329 -0.0138 0.0194 0.3559 0.0099 -0.0184 -0.0453 -0.7358 -0.0791 0.0433 0.0209 0.3549 0.0278 -0.0229 -0.0375 0.0376 0.1383 0.0014 -0.1163 0.0245 -0.0777 0.0142 -0.1283 -0.0062 299. (0.00319) RY*( 3) C 19 s( 10.22%)p 1.87( 19.12%)d 6.91( 70.66%) 0.0000 0.0036 0.3076 -0.0856 -0.0155 -0.0269 0.0533 -0.0149 0.0552 -0.0117 -0.0171 0.3068 -0.0009 -0.0149 0.0270 -0.2970 -0.0257 0.1125 -0.0505 -0.6286 -0.0564 -0.1524 -0.0494 0.5144 0.0500 0.0054 -0.0206 300. (0.00314) RY*( 4) C 19 s( 7.79%)p 2.24( 17.47%)d 9.59( 74.74%) -0.0000 0.0015 0.2661 -0.0816 -0.0212 0.0196 0.0065 -0.2278 -0.0144 0.0246 -0.0774 0.3320 -0.0128 0.0065 0.0243 -0.0138 0.0661 -0.0298 -0.0634 0.0130 -0.0046 0.5982 0.0092 -0.1855 -0.0748 0.5807 0.0842 301. (0.00191) RY*( 5) C 19 s( 0.05%)p99.99( 26.40%)d99.99( 73.55%) -0.0000 -0.0004 0.0222 -0.0026 0.0020 -0.0179 0.0245 -0.2197 0.1231 0.0039 0.0135 0.0889 -0.0532 0.0250 -0.0206 0.3611 -0.2394 -0.3887 0.0279 -0.1973 -0.0011 0.4612 -0.0549 0.0919 0.0179 -0.5654 0.0218 302. (0.00145) RY*( 6) C 19 s( 2.45%)p32.70( 79.99%)d 7.18( 17.57%) 0.0000 -0.0037 0.0978 0.1178 0.0317 -0.0339 0.6335 0.0089 0.1809 -0.0274 0.5035 0.0594 0.2104 -0.0128 0.2440 -0.0009 0.0527 -0.1490 -0.0065 0.2721 0.1273 -0.0057 -0.0014 0.2092 0.1131 0.0757 -0.0285 303. (0.00041) RY*( 7) C 19 s( 31.56%)p 1.32( 41.75%)d 0.85( 26.69%) -0.0000 -0.0127 0.5332 0.1746 0.0256 0.0072 -0.4348 0.3141 0.0799 -0.0154 0.0119 0.1767 0.1463 0.0079 -0.2588 0.0070 0.0570 -0.2114 0.0459 0.3590 0.1886 -0.0346 0.0114 0.1585 0.1350 -0.0791 -0.0689 304. (0.00027) RY*( 8) C 19 s( 41.90%)p 1.13( 47.25%)d 0.26( 10.86%) -0.0000 -0.0159 0.5960 -0.2391 -0.0796 0.0089 0.0755 0.0270 -0.2375 -0.0152 0.3557 -0.4315 -0.2629 0.0075 -0.0374 0.1133 -0.1148 0.0636 -0.0870 -0.1236 -0.1069 -0.0570 -0.0285 -0.2486 -0.0345 -0.0353 0.0442 305. (0.00020) RY*( 9) C 19 s( 0.37%)p99.99( 74.44%)d67.21( 25.19%) 0.0000 -0.0020 0.0457 -0.0032 -0.0405 0.0045 -0.0870 -0.2413 0.3835 -0.0027 -0.0045 0.1630 -0.0846 -0.0058 -0.0076 0.4207 -0.5662 0.1512 -0.0011 0.0840 0.0045 -0.3790 -0.0222 -0.0018 0.0269 0.2759 -0.0304 306. (0.00017) RY*(10) C 19 s( 18.48%)p 1.86( 34.42%)d 2.55( 47.10%) -0.0000 -0.0009 0.0372 0.3573 -0.2361 0.0055 0.0313 -0.2734 -0.0619 -0.0017 0.0888 0.3365 -0.2662 0.0038 -0.0052 -0.2499 0.1003 -0.2795 -0.2034 -0.0365 0.1469 -0.3117 -0.1699 -0.3902 -0.1716 -0.1418 -0.0279 307. (0.00007) RY*(11) C 19 s( 19.55%)p 1.37( 26.87%)d 2.74( 53.57%) 308. (0.00004) RY*(12) C 19 s( 11.64%)p 5.44( 63.35%)d 2.15( 25.01%) 309. (0.00004) RY*(13) C 19 s( 23.25%)p 2.80( 65.21%)d 0.50( 11.54%) 310. (0.00002) RY*(14) C 19 s( 25.20%)p 1.16( 29.14%)d 1.81( 45.66%) 311. (0.00000) RY*(15) C 19 s( 80.94%)p 0.20( 16.41%)d 0.03( 2.65%) 312. (0.00001) RY*(16) C 19 s( 7.16%)p 3.35( 23.96%)d 9.63( 68.88%) 313. (0.00000) RY*(17) C 19 s( 0.48%)p99.99( 64.39%)d73.56( 35.13%) 314. (0.00000) RY*(18) C 19 s( 0.75%)p 8.02( 6.04%)d99.99( 93.20%) 315. (0.00000) RY*(19) C 19 s( 3.41%)p 2.03( 6.93%)d26.29( 89.66%) 316. (0.00000) RY*(20) C 19 s( 0.81%)p 4.39( 3.56%)d99.99( 95.62%) 317. (0.00001) RY*(21) C 19 s( 0.60%)p99.99( 71.98%)d45.68( 27.42%) 318. (0.00000) RY*(22) C 19 s( 0.12%)p 9.60( 1.19%)d99.99( 98.69%) 319. (0.00448) RY*( 1) O 20 s( 6.75%)p13.50( 91.07%)d 0.32( 2.18%) -0.0000 -0.0005 0.2596 0.0076 0.0020 0.0061 -0.2117 -0.0707 0.0282 -0.0191 0.7124 0.0270 -0.0240 0.0154 -0.5897 0.0514 -0.0191 -0.0501 0.0558 0.0208 -0.0393 0.0521 0.0006 -0.0094 0.0330 -0.0680 0.0754 320. (0.00152) RY*( 2) O 20 s( 0.92%)p99.99( 93.64%)d 5.88( 5.44%) 0.0000 -0.0008 -0.0644 0.0713 -0.0014 0.0029 0.8197 -0.0808 -0.0016 0.0027 0.4536 -0.0372 0.0161 0.0030 0.2141 -0.0678 0.0149 0.0990 -0.0365 -0.0780 -0.0223 -0.0524 -0.0527 -0.1169 0.1271 -0.0035 -0.0359 321. (0.00094) RY*( 3) O 20 s( 79.89%)p 0.19( 15.36%)d 0.06( 4.75%) -0.0000 -0.0069 0.8707 0.2018 -0.0023 0.0196 0.2184 -0.0138 0.0621 -0.0160 -0.2947 -0.0958 -0.0539 -0.0009 -0.0114 -0.0013 -0.0465 -0.0429 0.0007 -0.0608 0.0077 0.1294 -0.0194 -0.0032 0.0052 -0.1567 0.0135 322. (0.00073) RY*( 4) O 20 s( 15.91%)p 4.24( 67.53%)d 1.04( 16.56%) 0.0000 -0.0046 -0.1758 0.3580 -0.0034 -0.0001 0.2938 0.0805 -0.0798 0.0047 -0.3315 0.1024 0.0719 -0.0121 -0.6662 -0.0694 0.0424 0.2475 -0.0172 -0.0508 -0.0118 -0.1051 0.0359 0.0831 -0.0241 0.2854 0.0060 323. (0.00019) RY*( 5) O 20 s( 14.32%)p 2.02( 29.00%)d 3.96( 56.68%) 0.0000 0.0070 0.2025 0.3196 0.0027 -0.0140 -0.2383 -0.1559 -0.0485 0.0303 0.2184 0.1791 0.1007 -0.0179 0.3277 0.0822 -0.0325 0.2873 -0.1130 -0.1894 0.0427 -0.0047 0.0229 0.2209 -0.0692 0.5930 -0.1673 324. (0.00011) RY*( 6) O 20 s( 3.44%)p 4.84( 16.65%)d23.21( 79.91%) -0.0000 0.0202 0.1116 0.1466 0.0085 -0.0343 -0.1399 -0.0853 -0.0982 0.0248 0.0084 -0.2438 0.1225 0.0418 0.0779 0.1382 0.1638 0.4142 0.0248 0.4091 -0.0578 -0.5859 0.0339 -0.2765 0.0923 -0.1361 0.0904 325. (0.00008) RY*( 7) O 20 s( 32.85%)p 0.27( 8.81%)d 1.78( 58.35%) 326. (0.00005) RY*( 8) O 20 s( 0.29%)p99.99( 71.83%)d96.92( 27.88%) 327. (0.00004) RY*( 9) O 20 s( 3.93%)p 7.40( 29.05%)d17.07( 67.03%) 328. (0.00003) RY*(10) O 20 s( 23.89%)p 1.30( 30.98%)d 1.89( 45.13%) 329. (0.00000) RY*(11) O 20 s( 0.33%)p99.99( 97.99%)d 5.06( 1.68%) 330. (0.00000) RY*(12) O 20 s( 0.24%)p99.99( 95.76%)d16.39( 3.99%) 331. (0.00000) RY*(13) O 20 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 332. (0.00000) RY*(14) O 20 s( 0.61%)p 1.84( 1.12%)d99.99( 98.27%) 333. (0.00001) RY*(15) O 20 s( 5.25%)p14.63( 76.76%)d 3.43( 17.99%) 334. (0.00000) RY*(16) O 20 s( 0.14%)p17.56( 2.53%)d99.99( 97.33%) 335. (0.00000) RY*(17) O 20 s( 0.15%)p99.99( 95.72%)d26.92( 4.12%) 336. (0.00000) RY*(18) O 20 s( 0.28%)p 3.65( 1.04%)d99.99( 98.67%) 337. (0.00001) RY*(19) O 20 s( 7.60%)p 9.22( 70.07%)d 2.94( 22.33%) 338. (0.00000) RY*(20) O 20 s( 0.01%)p99.99( 1.84%)d99.99( 98.15%) 339. (0.00000) RY*(21) O 20 s( 2.16%)p 1.36( 2.95%)d43.84( 94.89%) 340. (0.00000) RY*(22) O 20 s( 1.07%)p 1.20( 1.28%)d91.62( 97.65%) 341. (0.00453) RY*( 1) O 21 s( 8.32%)p10.76( 89.54%)d 0.26( 2.14%) -0.0000 0.0006 0.2884 -0.0032 -0.0020 -0.0124 0.4678 -0.0173 0.0053 0.0221 -0.8068 0.0104 0.0121 -0.0048 0.1276 0.0828 -0.0361 -0.0414 0.0064 -0.0339 0.0515 0.0804 -0.0875 0.0010 -0.0304 -0.0288 -0.0030 342. (0.00158) RY*( 2) O 21 s( 8.27%)p10.61( 87.72%)d 0.49( 4.02%) -0.0000 0.0012 0.2748 -0.0847 0.0011 -0.0023 -0.7568 0.0557 -0.0053 0.0042 -0.3980 0.0472 -0.0011 -0.0022 -0.3741 0.0244 -0.0095 -0.0509 0.0427 0.0438 -0.0899 -0.0168 -0.0440 0.1347 -0.0188 0.0178 -0.0686 343. (0.00113) RY*( 3) O 21 s( 75.14%)p 0.26( 19.22%)d 0.08( 5.65%) 0.0000 0.0046 0.8596 -0.1111 0.0014 -0.0079 0.1180 -0.0512 0.0216 0.0100 0.4032 0.0614 0.0267 -0.0174 -0.0414 -0.0016 -0.0772 -0.1219 0.0010 -0.0912 0.0355 0.1223 0.0093 -0.0263 0.0079 -0.1204 0.0416 344. (0.00081) RY*( 4) O 21 s( 11.73%)p 6.70( 78.59%)d 0.83( 9.68%) -0.0000 -0.0067 0.0653 0.3362 -0.0053 -0.0071 -0.3920 -0.0816 0.0119 0.0036 -0.0316 0.0611 0.0258 0.0099 0.7804 0.0747 -0.0728 -0.0250 -0.0021 -0.1206 -0.0134 0.2654 -0.0098 0.0218 0.0088 -0.0994 0.0221 345. (0.00025) RY*( 5) O 21 s( 18.60%)p 1.61( 29.98%)d 2.77( 51.42%) -0.0000 0.0064 -0.1178 0.4148 0.0013 -0.0115 0.1261 0.3025 -0.0499 0.0301 0.0500 0.1650 0.0967 -0.0134 -0.3043 -0.2115 -0.1109 -0.1628 0.0407 -0.2528 0.0187 0.5010 -0.1277 0.3871 -0.0669 -0.0099 -0.0052 346. (0.00011) RY*( 6) O 21 s( 15.05%)p 1.46( 21.93%)d 4.19( 63.01%) 0.0000 0.0033 0.1321 0.3647 -0.0058 0.0274 0.0943 0.3502 -0.0068 -0.0141 0.0290 0.2557 -0.0878 -0.0111 0.0996 0.0350 -0.0404 -0.1451 -0.0045 0.5604 -0.1722 -0.3990 0.1998 0.2350 0.0059 -0.0534 -0.0901 347. (0.00012) RY*( 7) O 21 s( 2.76%)p 6.99( 19.31%)d28.21( 77.93%) 0.0000 0.0203 -0.0987 0.1320 0.0074 0.0175 -0.0248 -0.0450 0.1067 0.0036 -0.0536 -0.2962 0.0408 -0.0558 -0.1698 -0.0882 -0.2162 -0.1193 -0.0052 0.2706 -0.0443 0.1854 0.0793 -0.3261 0.0768 -0.7292 0.0721 348. (0.00005) RY*( 8) O 21 s( 23.62%)p 1.24( 29.18%)d 2.00( 47.20%) 349. (0.00006) RY*( 9) O 21 s( 4.76%)p16.75( 79.72%)d 3.26( 15.52%) 350. (0.00002) RY*(10) O 21 s( 20.56%)p 0.51( 10.39%)d 3.36( 69.04%) 351. (0.00002) RY*(11) O 21 s( 2.63%)p22.38( 58.85%)d14.65( 38.52%) 352. (0.00000) RY*(12) O 21 s( 0.82%)p99.99( 93.47%)d 6.99( 5.71%) 353. (0.00000) RY*(13) O 21 s( 2.43%)p25.35( 61.69%)d14.74( 35.88%) 354. (0.00000) RY*(14) O 21 s( 0.52%)p 0.50( 0.26%)d99.99( 99.21%) 355. (0.00000) RY*(15) O 21 s( 0.01%)p 1.00( 98.07%)d 0.02( 1.92%) 356. (0.00000) RY*(16) O 21 s( 0.22%)p15.73( 3.44%)d99.99( 96.34%) 357. (0.00000) RY*(17) O 21 s( 1.35%)p13.91( 18.74%)d59.33( 79.91%) 358. (0.00000) RY*(18) O 21 s( 2.79%)p 0.58( 1.63%)d34.28( 95.58%) 359. (0.00000) RY*(19) O 21 s( 0.02%)p99.99( 94.63%)d99.99( 5.35%) 360. (0.00000) RY*(20) O 21 s( 0.40%)p 1.85( 0.74%)d99.99( 98.86%) 361. (0.00000) RY*(21) O 21 s( 99.90%)p 0.00( 0.05%)d 0.00( 0.05%) 362. (0.00000) RY*(22) O 21 s( 0.14%)p26.86( 3.83%)d99.99( 96.02%) 363. (0.00217) RY*( 1)Cl 22 s( 11.33%)p 3.38( 38.25%)d 4.45( 50.43%) -0.0000 0.0000 -0.0079 0.3001 -0.1521 -0.0003 -0.0001 -0.0000 0.0201 0.3829 -0.0499 -0.0052 0.0014 0.0000 0.0193 0.4645 0.0005 0.0027 -0.0014 0.0000 0.0075 0.1291 -0.0001 -0.0108 0.0013 0.5619 0.0354 0.2440 0.0038 0.2193 0.0156 0.0341 -0.0027 -0.2793 -0.0136 364. (0.00060) RY*( 2)Cl 22 s( 1.67%)p 6.14( 10.22%)d52.89( 88.11%) -0.0000 0.0000 -0.0006 0.0277 0.1253 -0.0137 -0.0002 0.0000 -0.0014 -0.0294 0.1860 -0.0096 -0.0035 -0.0000 0.0022 0.1427 -0.0373 0.0138 -0.0062 -0.0000 -0.0024 -0.0586 0.2030 -0.0057 -0.0020 0.0889 0.0335 -0.3382 -0.0527 -0.3331 0.0282 -0.7149 0.0095 -0.3628 0.0220 365. (0.00053) RY*( 3)Cl 22 s( 0.02%)p99.99( 9.45%)d99.99( 90.52%) 0.0000 0.0000 -0.0001 -0.0073 0.0135 0.0014 -0.0001 -0.0000 0.0027 0.0557 -0.1432 -0.0062 0.0062 -0.0000 -0.0013 -0.0323 0.0689 0.0138 0.0010 -0.0000 -0.0032 -0.1049 0.2320 0.0023 -0.0055 0.1029 0.0265 -0.3915 -0.0067 -0.4222 -0.0624 0.6275 0.0117 -0.4058 0.0050 366. (0.00029) RY*( 4)Cl 22 s( 3.58%)p10.11( 36.18%)d16.83( 60.24%) 0.0000 0.0000 0.0005 0.1694 0.0838 -0.0085 -0.0004 -0.0000 -0.0002 -0.2234 -0.2093 -0.0207 -0.0035 -0.0000 -0.0021 -0.0023 0.0929 0.0174 0.0002 -0.0000 -0.0029 0.4730 0.1735 0.0698 0.0054 0.3250 -0.0894 0.1105 0.0033 -0.4893 0.1575 -0.0297 0.0309 0.4453 -0.1103 367. (0.00019) RY*( 5)Cl 22 s( 58.06%)p 0.55( 31.73%)d 0.18( 10.21%) 0.0000 -0.0000 0.0005 0.6861 0.3291 -0.0400 -0.0010 0.0000 -0.0056 0.1544 -0.0688 0.0286 0.0005 -0.0000 -0.0042 -0.4885 0.1234 -0.0048 -0.0119 -0.0000 -0.0018 0.0402 -0.1794 -0.0030 0.0000 -0.1284 0.0845 0.0782 0.0708 0.0045 0.0349 -0.0498 0.1510 -0.1956 0.0506 368. (0.00004) RY*( 6)Cl 22 s( 7.07%)p10.89( 76.97%)d 2.26( 15.97%) 369. (0.00004) RY*( 7)Cl 22 s( 3.39%)p20.51( 69.55%)d 7.98( 27.06%) 370. (0.00001) RY*( 8)Cl 22 s( 2.54%)p18.49( 47.01%)d19.84( 50.44%) 371. (0.00001) RY*( 9)Cl 22 s( 20.61%)p 1.76( 36.36%)d 2.09( 43.03%) 372. (0.00001) RY*(10)Cl 22 s( 25.49%)p 2.69( 68.47%)d 0.24( 6.04%) 373. (0.00002) RY*(11)Cl 22 s( 6.54%)p10.39( 67.95%)d 3.90( 25.50%) 374. (0.00002) RY*(12)Cl 22 s( 14.85%)p 4.21( 62.46%)d 1.53( 22.69%) 375. (0.00000) RY*(13)Cl 22 s( 98.83%)p 0.01( 0.52%)d 0.01( 0.65%) 376. (0.00000) RY*(14)Cl 22 s( 0.30%)p99.99( 96.42%)d10.74( 3.27%) 377. (0.00000) RY*(15)Cl 22 s( 0.20%)p99.99( 98.10%)d 8.49( 1.70%) 378. (0.00000) RY*(16)Cl 22 s( 0.02%)p99.99( 99.90%)d 3.71( 0.08%) 379. (0.00000) RY*(17)Cl 22 s( 0.07%)p99.99( 99.75%)d 2.57( 0.18%) 380. (0.00000) RY*(18)Cl 22 s( 1.55%)p 2.08( 3.21%)d61.65( 95.25%) 381. (0.00000) RY*(19)Cl 22 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 382. (0.00000) RY*(20)Cl 22 s( 0.03%)p99.99( 4.72%)d99.99( 95.25%) 383. (0.00000) RY*(21)Cl 22 s( 40.88%)p 0.99( 40.62%)d 0.45( 18.50%) 384. (0.00000) RY*(22)Cl 22 s( 0.08%)p20.91( 1.58%)d99.99( 98.35%) 385. (0.00000) RY*(23)Cl 22 s( 1.93%)p47.96( 92.41%)d 2.94( 5.66%) 386. (0.00000) RY*(24)Cl 22 s( 0.31%)p11.82( 3.65%)d99.99( 96.04%) 387. (0.00000) RY*(25)Cl 22 s( 0.08%)p99.99( 99.86%)d 0.77( 0.06%) 388. (0.00000) RY*(26)Cl 22 s( 0.58%)p 8.25( 4.75%)d99.99( 94.67%) 389. (0.01670) BD*( 1) C 1 - C 2 ( 50.67%) 0.7119* C 1 s( 30.82%)p 2.24( 69.08%)d 0.00( 0.10%) 0.0003 0.5549 0.0181 0.0013 0.0001 0.7599 -0.0099 -0.0134 -0.0001 -0.2323 0.0029 0.0042 0.0001 -0.2429 0.0025 0.0054 0.0005 -0.0142 0.0008 -0.0146 0.0005 0.0042 -0.0002 0.0204 -0.0008 -0.0122 0.0006 ( 49.33%) -0.7023* C 2 s( 31.51%)p 2.17( 68.44%)d 0.00( 0.04%) -0.0001 0.5613 0.0025 -0.0029 -0.0007 -0.7542 -0.0007 0.0086 0.0028 0.2329 0.0010 -0.0027 -0.0009 0.2474 -0.0002 -0.0023 -0.0009 -0.0028 -0.0066 -0.0086 -0.0048 -0.0041 0.0037 0.0010 0.0110 -0.0114 -0.0026 390. (0.00714) BD*( 1) C 1 - H 13 ( 39.85%) 0.6313* C 1 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0001 -0.4810 0.0050 0.0004 0.0001 -0.0051 -0.0152 0.0021 -0.0012 -0.8069 -0.0066 -0.0026 0.0004 -0.3410 0.0036 -0.0033 -0.0012 -0.0044 0.0008 0.0003 -0.0012 -0.0177 -0.0013 0.0208 0.0032 0.0087 -0.0004 ( 60.15%) -0.7756* H 13 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0002 0.0140 0.0063 391. (0.01391) BD*( 1) C 1 - H 14 ( 39.85%) 0.6312* C 1 s( 22.86%)p 3.37( 77.05%)d 0.00( 0.09%) -0.0001 0.4781 -0.0072 0.0001 0.0002 -0.5627 0.0105 -0.0031 0.0000 0.0034 -0.0039 -0.0002 -0.0007 -0.6735 -0.0108 -0.0034 -0.0020 0.0000 0.0007 0.0249 0.0026 0.0001 -0.0003 0.0110 -0.0007 0.0126 0.0008 ( 60.15%) -0.7756* H 14 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0021 0.0000 0.0099 -0.0002 0.0112 392. (0.00555) BD*( 1) C 1 - H 15 ( 39.87%) 0.6315* C 1 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) -0.0001 0.4815 -0.0047 -0.0007 -0.0001 -0.3222 0.0105 -0.0033 0.0013 -0.5418 -0.0137 0.0002 0.0003 0.6080 0.0015 0.0038 0.0006 0.0084 0.0030 -0.0111 -0.0009 -0.0227 -0.0018 -0.0092 -0.0006 0.0056 0.0015 ( 60.13%) -0.7754* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0002 0.0057 0.0093 -0.0109 393. (0.02478) BD*( 1) C 2 - C 3 ( 49.51%) 0.7036* C 2 s( 34.15%)p 1.93( 65.78%)d 0.00( 0.07%) -0.0000 -0.5844 0.0019 -0.0017 -0.0004 -0.4989 -0.0086 0.0071 0.0012 -0.5508 0.0230 0.0046 -0.0003 0.3238 -0.0011 -0.0039 -0.0003 -0.0056 -0.0149 0.0128 0.0066 0.0084 0.0076 -0.0026 0.0000 0.0103 0.0021 ( 50.49%) -0.7106* C 3 s( 36.19%)p 1.76( 63.69%)d 0.00( 0.11%) -0.0001 -0.6016 0.0052 -0.0007 -0.0007 0.5255 -0.0270 -0.0052 -0.0011 0.5039 0.0113 -0.0114 0.0043 -0.3252 0.0096 0.0047 -0.0003 -0.0155 -0.0071 0.0155 0.0001 0.0158 0.0005 0.0062 -0.0033 0.0159 -0.0047 394. (0.02458) BD*( 1) C 2 - C 8 ( 49.48%) 0.7034* C 2 s( 34.23%)p 1.92( 65.70%)d 0.00( 0.07%) -0.0000 -0.5850 0.0020 -0.0012 -0.0003 -0.2214 -0.0168 0.0044 0.0011 0.7755 -0.0147 -0.0083 -0.0005 -0.0772 0.0103 0.0001 -0.0002 0.0094 0.0095 0.0063 -0.0031 0.0023 0.0014 0.0063 0.0135 0.0143 0.0066 ( 50.52%) -0.7108* C 8 s( 36.21%)p 1.76( 63.68%)d 0.00( 0.11%) -0.0001 -0.6018 0.0058 -0.0009 -0.0006 0.2646 -0.0286 0.0000 -0.0027 -0.7498 0.0073 0.0131 -0.0030 0.0585 0.0114 -0.0028 0.0019 0.0089 0.0057 0.0057 -0.0050 0.0094 -0.0031 0.0200 0.0035 0.0202 -0.0021 395. (0.01446) BD*( 1) C 3 - C 4 ( 49.74%) 0.7053* C 3 s( 36.19%)p 1.76( 63.70%)d 0.00( 0.11%) 0.0001 -0.6013 0.0180 0.0009 0.0000 -0.7270 0.0245 0.0076 -0.0016 0.2044 0.0319 -0.0091 0.0028 0.2542 -0.0180 -0.0011 0.0001 0.0173 0.0005 0.0165 -0.0003 -0.0004 -0.0041 -0.0083 -0.0091 0.0192 -0.0048 ( 50.26%) -0.7089* C 4 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) 0.0001 -0.6057 -0.0256 -0.0004 0.0000 0.7144 -0.0153 -0.0092 0.0020 -0.2344 0.0399 -0.0062 0.0003 -0.2535 -0.0013 0.0053 -0.0010 0.0076 0.0043 0.0202 0.0011 0.0013 -0.0041 -0.0158 -0.0074 0.0154 -0.0012 396. (0.35960) BD*( 2) C 3 - C 4 ( 52.74%) 0.7262* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0006 -0.0003 -0.0004 -0.0002 0.3724 0.0087 0.0068 0.0003 0.1959 0.0042 0.0038 0.0001 0.9065 0.0204 0.0188 -0.0004 -0.0021 0.0010 0.0082 0.0053 -0.0099 -0.0023 0.0050 0.0034 -0.0028 -0.0038 ( 47.26%) -0.6875* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0034 -0.0018 -0.0008 -0.0001 0.3822 0.0119 0.0071 0.0007 0.1986 0.0043 0.0051 0.0004 0.9016 0.0217 0.0232 0.0003 -0.0056 0.0001 -0.0086 -0.0047 -0.0036 0.0021 -0.0023 -0.0035 0.0107 0.0032 397. (0.01546) BD*( 1) C 3 - H 12 ( 40.00%) 0.6324* C 3 s( 27.50%)p 2.64( 72.46%)d 0.00( 0.04%) 0.0004 -0.5240 -0.0198 -0.0002 0.0007 0.2320 0.0085 -0.0007 -0.0012 -0.8149 -0.0093 0.0015 0.0024 0.0805 -0.0009 -0.0004 -0.0001 0.0067 0.0059 0.0002 -0.0030 0.0032 0.0008 0.0118 0.0095 0.0090 0.0034 ( 60.00%) -0.7746* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0007 -0.0054 0.0199 -0.0021 398. (0.04347) BD*( 1) C 4 - C 5 ( 49.49%) 0.7035* C 4 s( 34.90%)p 1.86( 64.98%)d 0.00( 0.12%) -0.0000 -0.5908 0.0027 -0.0027 -0.0014 -0.2713 0.0290 -0.0008 0.0005 0.7564 -0.0041 -0.0111 0.0026 -0.0539 -0.0137 0.0040 -0.0010 0.0088 0.0058 0.0045 -0.0041 0.0097 -0.0021 0.0216 0.0046 0.0209 -0.0010 ( 50.51%) -0.7107* C 5 s( 35.61%)p 1.81( 64.33%)d 0.00( 0.06%) -0.0001 -0.5967 -0.0109 -0.0002 -0.0003 0.2173 0.0202 -0.0022 0.0000 -0.7626 0.0050 0.0024 -0.0015 0.1180 -0.0120 0.0019 -0.0001 0.0102 -0.0044 -0.0015 0.0020 0.0025 0.0007 0.0181 -0.0038 0.0102 -0.0000 399. (0.01362) BD*( 1) C 4 - H 11 ( 39.95%) 0.6321* C 4 s( 28.23%)p 2.54( 71.70%)d 0.00( 0.07%) 0.0003 -0.5311 0.0166 0.0035 0.0012 -0.5168 -0.0011 0.0058 0.0032 -0.5758 0.0030 0.0078 0.0028 0.3439 -0.0012 -0.0034 -0.0023 -0.0149 -0.0080 0.0113 0.0012 0.0121 0.0029 0.0029 -0.0001 0.0091 -0.0020 ( 60.05%) -0.7749* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0017 -0.0011 0.0094 0.0103 -0.0064 400. (0.02384) BD*( 1) C 5 - O 6 ( 64.54%) 0.8034* C 5 s( 28.56%)p 2.50( 71.33%)d 0.00( 0.11%) -0.0001 0.5336 -0.0296 -0.0010 -0.0013 0.7927 -0.0399 -0.0073 -0.0030 -0.2206 0.0211 0.0015 0.0015 -0.1835 0.0216 0.0015 0.0016 -0.0115 0.0066 -0.0129 0.0048 0.0026 -0.0036 0.0205 -0.0084 -0.0151 -0.0001 ( 35.46%) -0.5955* O 6 s( 37.59%)p 1.65( 62.13%)d 0.01( 0.28%) 0.0000 0.6130 0.0127 0.0028 -0.0000 -0.6625 0.0239 -0.0000 0.0002 0.2720 -0.0022 0.0032 -0.0003 0.3283 -0.0037 0.0039 -0.0005 -0.0260 -0.0013 -0.0285 -0.0015 0.0125 0.0004 0.0297 0.0019 -0.0147 -0.0013 401. (0.69138) BD*( 2) C 5 - O 6 ( 80.15%) 0.8952* C 5 s( 0.49%)p99.99( 99.32%)d 0.38( 0.19%) -0.0007 -0.0665 0.0211 -0.0086 -0.0009 0.3333 0.0385 -0.0151 0.0054 0.2861 0.0000 0.0009 -0.0006 0.8936 0.0026 -0.0019 0.0061 0.0095 -0.0042 0.0207 -0.0068 -0.0142 0.0036 0.0212 -0.0002 -0.0242 -0.0071 ( 19.85%) -0.4456* O 6 s( 1.47%)p66.99( 98.39%)d 0.09( 0.14%) 0.0007 0.1209 0.0078 -0.0002 0.0001 0.6080 -0.0109 -0.0094 -0.0009 0.3907 0.0009 -0.0009 -0.0004 0.6792 -0.0065 0.0031 -0.0013 0.0002 -0.0001 -0.0117 -0.0006 0.0177 -0.0003 -0.0242 -0.0004 0.0184 0.0007 402. (0.04217) BD*( 1) C 5 - C 7 ( 50.33%) 0.7095* C 5 s( 35.11%)p 1.85( 64.82%)d 0.00( 0.06%) -0.0000 0.5925 0.0110 -0.0005 0.0002 -0.4594 -0.0239 0.0021 -0.0005 -0.5351 0.0195 -0.0000 -0.0003 0.3872 0.0029 -0.0018 0.0016 0.0175 -0.0055 -0.0089 0.0003 -0.0119 0.0018 -0.0010 -0.0019 -0.0066 -0.0023 ( 49.67%) -0.7048* C 7 s( 34.96%)p 1.86( 64.93%)d 0.00( 0.12%) 0.0001 0.5912 0.0021 0.0027 0.0015 0.5307 -0.0294 -0.0032 0.0007 0.5043 0.0156 -0.0109 0.0033 -0.3346 0.0110 0.0033 -0.0008 0.0163 0.0078 -0.0161 -0.0007 -0.0169 -0.0014 -0.0072 0.0026 -0.0151 0.0032 403. (0.01469) BD*( 1) C 7 - C 8 ( 50.26%) 0.7089* C 7 s( 36.77%)p 1.72( 63.13%)d 0.00( 0.10%) -0.0001 0.6058 -0.0257 0.0001 -0.0002 -0.7239 0.0287 0.0061 -0.0018 0.2141 0.0264 -0.0115 0.0022 0.2438 -0.0184 -0.0001 0.0003 -0.0161 -0.0034 -0.0157 -0.0014 0.0006 0.0039 0.0112 0.0080 -0.0176 0.0014 ( 49.74%) -0.7053* C 8 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) -0.0000 0.6005 -0.0162 -0.0010 0.0001 0.7176 -0.0097 -0.0104 0.0024 -0.2477 0.0424 -0.0041 0.0017 -0.2441 -0.0053 0.0050 -0.0013 -0.0053 -0.0056 -0.0212 0.0026 -0.0029 0.0056 0.0157 0.0058 -0.0169 0.0038 404. (0.35830) BD*( 2) C 7 - C 8 ( 47.67%) 0.6904* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0042 -0.0011 0.0001 -0.0000 -0.3695 -0.0107 -0.0101 0.0000 -0.2065 -0.0068 -0.0056 0.0004 -0.9051 -0.0231 -0.0234 0.0003 -0.0037 0.0011 0.0083 0.0047 -0.0114 -0.0021 0.0068 0.0022 -0.0005 -0.0037 ( 52.33%) -0.7234* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0017 0.0005 0.0002 0.0001 -0.3757 -0.0090 -0.0075 0.0003 -0.2018 -0.0039 -0.0050 0.0002 -0.9038 -0.0222 -0.0191 0.0002 -0.0038 -0.0005 -0.0088 -0.0055 -0.0021 0.0026 -0.0040 -0.0031 0.0096 0.0034 405. (0.01386) BD*( 1) C 7 - H 10 ( 39.99%) 0.6324* C 7 s( 28.16%)p 2.55( 71.78%)d 0.00( 0.06%) -0.0003 0.5304 0.0173 -0.0033 -0.0012 0.2332 0.0010 -0.0022 -0.0020 -0.8097 0.0011 0.0108 0.0043 0.0870 -0.0010 -0.0017 -0.0000 -0.0090 -0.0046 -0.0017 0.0040 -0.0052 0.0004 -0.0163 -0.0066 -0.0133 -0.0008 ( 60.01%) -0.7746* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0020 0.0012 -0.0047 0.0149 -0.0015 406. (0.01539) BD*( 1) C 8 - H 9 ( 39.99%) 0.6324* C 8 s( 27.57%)p 2.63( 72.39%)d 0.00( 0.04%) -0.0004 0.5248 0.0186 0.0000 -0.0007 -0.5209 -0.0106 0.0016 0.0018 -0.5776 -0.0031 0.0016 0.0013 0.3445 0.0048 -0.0007 -0.0010 0.0116 0.0100 -0.0075 -0.0033 -0.0086 -0.0047 -0.0016 -0.0006 -0.0049 -0.0006 ( 60.01%) -0.7747* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0007 0.0125 0.0142 -0.0084 407. (0.01373) BD*( 1) C 16 - H 17 ( 39.60%) 0.6293* C 16 s( 31.29%)p 2.19( 68.58%)d 0.00( 0.13%) 0.0001 -0.5593 -0.0058 -0.0050 0.0005 -0.0897 -0.0031 -0.0053 -0.0005 -0.1324 0.0109 -0.0054 0.0000 0.8123 -0.0132 0.0099 0.0026 -0.0000 -0.0001 0.0154 0.0003 0.0138 0.0019 0.0018 -0.0002 -0.0269 -0.0106 ( 60.40%) -0.7771* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0029 0.0009 0.0028 0.0018 -0.0188 408. (0.01602) BD*( 1) C 16 - H 18 ( 39.60%) 0.6293* C 16 s( 31.78%)p 2.14( 68.10%)d 0.00( 0.12%) 0.0001 -0.5637 -0.0021 -0.0032 0.0004 0.6168 -0.0044 0.0006 0.0033 -0.3908 0.0156 -0.0059 -0.0016 -0.3840 -0.0009 -0.0069 -0.0015 0.0212 0.0064 0.0213 0.0056 -0.0139 -0.0040 -0.0015 -0.0043 0.0024 0.0014 ( 60.40%) -0.7772* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0044 0.0006 -0.0133 0.0095 0.0107 409. (0.08511) BD*( 1) C 16 - C 19 ( 47.29%) 0.6877* C 16 s( 34.10%)p 1.93( 65.68%)d 0.01( 0.22%) 0.0002 0.5839 0.0020 -0.0022 0.0013 0.3084 -0.0099 0.0004 -0.0019 -0.6747 0.0123 0.0062 0.0015 0.3257 -0.0078 -0.0007 -0.0016 -0.0266 -0.0009 0.0166 -0.0014 -0.0276 -0.0005 -0.0173 -0.0017 -0.0122 0.0004 ( 52.71%) -0.7260* C 19 s( 33.35%)p 2.00( 66.59%)d 0.00( 0.06%) 0.0001 0.5767 0.0297 0.0008 0.0019 -0.3140 -0.0001 0.0067 0.0042 0.6766 0.0034 -0.0110 -0.0043 -0.3305 -0.0008 0.0060 0.0031 -0.0082 0.0062 0.0109 0.0014 -0.0127 0.0032 -0.0099 0.0020 -0.0097 -0.0015 410. (0.24859) BD*( 1) C 16 -Cl 22 ( 75.71%) 0.8701* C 16 s( 2.80%)p34.65( 96.88%)d 0.11( 0.32%) 0.0000 0.1655 -0.0148 -0.0188 -0.0014 0.7147 0.0481 -0.0246 -0.0008 0.6076 0.0233 -0.0234 -0.0032 0.2904 0.0214 -0.0076 -0.0002 0.0395 -0.0048 0.0259 -0.0051 0.0189 -0.0034 0.0143 -0.0046 -0.0175 0.0014 ( 24.29%) -0.4928*Cl 22 s( 9.30%)p 9.74( 90.61%)d 0.01( 0.09%) 0.0000 0.0001 0.3049 -0.0044 -0.0048 -0.0006 -0.0000 -0.0001 -0.6589 0.0114 0.0018 0.0001 0.0000 -0.0001 -0.6416 0.0085 0.0004 -0.0007 0.0000 -0.0000 -0.2452 0.0051 0.0011 0.0002 0.0000 0.0244 0.0002 0.0099 -0.0003 0.0091 0.0001 0.0009 -0.0001 -0.0123 0.0001 411. (0.05614) BD*( 1) C 19 - O 20 ( 65.33%) 0.8083* C 19 s( 32.80%)p 2.05( 67.10%)d 0.00( 0.10%) -0.0000 0.5725 -0.0169 -0.0004 -0.0016 0.5580 -0.0302 -0.0022 0.0005 -0.4302 0.0453 0.0029 0.0021 -0.4140 0.0104 0.0098 0.0021 -0.0152 0.0057 -0.0196 0.0031 0.0170 -0.0035 0.0062 0.0019 -0.0012 -0.0001 ( 34.67%) -0.5888* O 20 s( 38.63%)p 1.58( 60.95%)d 0.01( 0.42%) 0.0000 0.6214 0.0068 -0.0084 -0.0001 -0.4054 0.0149 0.0013 0.0018 0.4638 -0.0118 -0.0012 -0.0017 0.4788 -0.0191 0.0004 -0.0018 -0.0347 -0.0028 -0.0383 -0.0032 0.0393 0.0026 0.0013 0.0003 0.0019 0.0003 412. (0.40805) BD*( 2) C 19 - O 20 ( 76.61%) 0.8752* C 19 s( 0.41%)p99.99( 99.41%)d 0.43( 0.18%) 0.0001 -0.0638 0.0070 0.0038 0.0012 0.7491 0.0368 0.0184 0.0139 0.5646 0.0183 0.0071 0.0098 0.3341 0.0115 -0.0018 0.0004 -0.0009 0.0023 -0.0102 0.0007 -0.0216 -0.0007 0.0295 0.0056 -0.0167 -0.0045 ( 23.39%) -0.4837* O 20 s( 0.23%)p99.99( 99.48%)d 1.23( 0.29%) -0.0000 -0.0478 -0.0072 0.0025 -0.0000 0.8221 -0.0094 -0.0001 -0.0003 0.4856 -0.0013 0.0034 -0.0003 0.2881 -0.0005 -0.0010 -0.0000 0.0101 0.0001 0.0149 0.0010 0.0241 -0.0004 -0.0412 -0.0004 0.0165 0.0003 413. (0.05524) BD*( 1) C 19 - O 21 ( 65.32%) 0.8082* C 19 s( 33.24%)p 2.01( 66.66%)d 0.00( 0.10%) -0.0000 0.5763 -0.0176 -0.0008 -0.0019 -0.1586 -0.0015 0.0057 0.0018 -0.1841 0.0315 -0.0015 0.0009 0.7774 -0.0458 -0.0079 -0.0014 0.0046 0.0004 -0.0103 0.0030 -0.0060 0.0047 0.0011 0.0001 0.0279 -0.0050 ( 34.68%) -0.5889* O 21 s( 38.67%)p 1.58( 60.91%)d 0.01( 0.43%) 0.0000 0.6217 -0.0066 -0.0088 -0.0001 0.2460 -0.0098 0.0005 -0.0007 0.1834 -0.0014 -0.0008 -0.0007 -0.7170 0.0250 0.0010 0.0030 0.0083 0.0002 -0.0290 -0.0022 -0.0211 -0.0013 0.0027 0.0002 0.0538 0.0042 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 ======================================================================================== 3. BD ( 1) C 1 - H 14 139.6 179.4 141.2 180.1 1.7 -- -- -- 7. BD ( 1) C 3 - C 4 108.6 343.0 107.8 341.7 1.4 70.8 163.9 1.0 8. BD ( 2) C 3 - C 4 108.6 343.0 155.1 207.7 89.7 154.4 207.4 89.7 10. BD ( 1) C 4 - C 5 85.8 288.5 -- -- -- 97.7 107.3 3.8 12. BD ( 1) C 5 - O 6 108.9 341.7 101.7 345.2 8.0 64.7 156.9 7.8 13. BD ( 2) C 5 - O 6 108.9 341.7 152.9 218.3 87.0 46.3 33.6 101.4 14. BD ( 1) C 5 - C 7 65.4 224.8 61.1 227.0 4.8 -- -- -- 15. BD ( 1) C 7 - C 8 72.1 162.3 72.8 161.5 1.0 108.6 343.5 1.3 16. BD ( 2) C 7 - C 8 72.1 162.3 25.2 29.2 89.9 25.2 28.2 89.8 19. BD ( 1) C 16 - H 17 165.6 51.8 168.8 52.1 3.2 -- -- -- 20. BD ( 1) C 16 - H 18 60.6 144.0 61.5 148.2 3.8 -- -- -- 21. BD ( 1) C 16 - C 19 65.9 295.5 66.3 294.4 1.0 -- -- -- 22. BD ( 1) C 16 -Cl 22 74.5 43.2 72.3 39.3 4.3 104.8 224.5 1.4 23. BD ( 1) C 19 - O 20 125.9 318.0 121.1 324.2 7.0 52.3 130.8 6.0 24. BD ( 2) C 19 - O 20 125.9 318.0 108.7 216.2 88.2 106.8 211.0 86.7 25. BD ( 1) C 19 - O 21 18.3 216.9 16.7 225.1 2.9 156.6 37.4 5.1 43. LP ( 1) C 2 -- -- 24.5 28.8 -- -- -- -- 44. LP ( 1) O 6 -- -- 101.4 302.0 -- -- -- -- 45. LP ( 2) O 6 -- -- 132.2 71.8 -- -- -- -- 46. LP ( 1) O 20 -- -- 125.1 317.5 -- -- -- -- 47. LP ( 2) O 20 -- -- 138.2 100.4 -- -- -- -- 48. LP ( 1) O 21 -- -- 18.3 220.3 -- -- -- -- 49. LP ( 2) O 21 -- -- 91.6 303.7 -- -- -- -- 50. LP ( 3) O 21 -- -- 111.0 213.6 -- -- -- -- 52. LP ( 2)Cl 22 -- -- 147.2 341.7 -- -- -- -- 53. LP ( 3)Cl 22 -- -- 115.6 122.5 -- -- -- -- 396. BD*( 2) C 3 - C 4 108.6 343.0 155.1 207.7 89.7 154.4 207.4 89.7 401. BD*( 2) C 5 - O 6 108.9 341.7 152.9 218.3 87.0 46.3 33.6 101.4 404. BD*( 2) C 7 - C 8 72.1 162.3 25.2 29.2 89.9 25.2 28.2 89.8 410. BD*( 1) C 16 -Cl 22 74.5 43.2 72.3 39.3 4.3 104.8 224.5 1.4 412. BD*( 2) C 19 - O 20 125.9 318.0 108.7 216.2 88.2 106.8 211.0 86.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 / 98. RY*( 1) C 3 1.42 1.90 0.046 1. BD ( 1) C 1 - C 2 /208. RY*( 1) C 8 1.38 1.91 0.046 1. BD ( 1) C 1 - C 2 /391. BD*( 1) C 1 - H 14 0.51 1.01 0.020 1. BD ( 1) C 1 - C 2 /393. BD*( 1) C 2 - C 3 2.03 1.20 0.044 1. BD ( 1) C 1 - C 2 /394. BD*( 1) C 2 - C 8 2.02 1.20 0.044 1. BD ( 1) C 1 - C 2 /395. BD*( 1) C 3 - C 4 2.58 1.21 0.050 1. BD ( 1) C 1 - C 2 /403. BD*( 1) C 7 - C 8 2.52 1.21 0.049 2. BD ( 1) C 1 - H 13 / 43. LP ( 1) C 2 1.68 0.40 0.034 2. BD ( 1) C 1 - H 13 /394. BD*( 1) C 2 - C 8 3.46 1.08 0.055 3. BD ( 1) C 1 - H 14 / 43. LP ( 1) C 2 5.34 0.40 0.060 3. BD ( 1) C 1 - H 14 / 78. RY*( 3) C 2 1.08 1.21 0.032 3. BD ( 1) C 1 - H 14 /394. BD*( 1) C 2 - C 8 0.74 1.08 0.025 4. BD ( 1) C 1 - H 15 / 43. LP ( 1) C 2 0.80 0.40 0.023 4. BD ( 1) C 1 - H 15 / 77. RY*( 2) C 2 0.57 1.67 0.028 4. BD ( 1) C 1 - H 15 /393. BD*( 1) C 2 - C 3 4.00 1.08 0.059 5. BD ( 1) C 2 - C 3 / 54. RY*( 1) C 1 1.05 1.35 0.034 5. BD ( 1) C 2 - C 3 /120. RY*( 1) C 4 1.06 2.04 0.042 5. BD ( 1) C 2 - C 3 /121. RY*( 2) C 4 1.84 1.82 0.052 5. BD ( 1) C 2 - C 3 /208. RY*( 1) C 8 1.13 1.97 0.042 5. BD ( 1) C 2 - C 3 /209. RY*( 2) C 8 0.72 1.82 0.033 5. BD ( 1) C 2 - C 3 /389. BD*( 1) C 1 - C 2 1.76 1.10 0.039 5. BD ( 1) C 2 - C 3 /392. BD*( 1) C 1 - H 15 0.67 1.08 0.024 5. BD ( 1) C 2 - C 3 /394. BD*( 1) C 2 - C 8 3.41 1.26 0.059 5. BD ( 1) C 2 - C 3 /395. BD*( 1) C 3 - C 4 3.30 1.27 0.058 5. BD ( 1) C 2 - C 3 /397. BD*( 1) C 3 - H 12 0.99 1.12 0.030 5. BD ( 1) C 2 - C 3 /399. BD*( 1) C 4 - H 11 2.32 1.13 0.046 5. BD ( 1) C 2 - C 3 /406. BD*( 1) C 8 - H 9 2.81 1.12 0.050 6. BD ( 1) C 2 - C 8 / 54. RY*( 1) C 1 0.93 1.35 0.032 6. BD ( 1) C 2 - C 8 / 98. RY*( 1) C 3 1.10 1.96 0.042 6. BD ( 1) C 2 - C 8 / 99. RY*( 2) C 3 0.70 1.82 0.032 6. BD ( 1) C 2 - C 8 /186. RY*( 1) C 7 0.80 2.04 0.036 6. BD ( 1) C 2 - C 8 /187. RY*( 2) C 7 2.21 1.74 0.056 6. BD ( 1) C 2 - C 8 /389. BD*( 1) C 1 - C 2 1.78 1.10 0.040 6. BD ( 1) C 2 - C 8 /390. BD*( 1) C 1 - H 13 0.60 1.08 0.023 6. BD ( 1) C 2 - C 8 /393. BD*( 1) C 2 - C 3 3.44 1.26 0.059 6. BD ( 1) C 2 - C 8 /397. BD*( 1) C 3 - H 12 2.80 1.12 0.050 6. BD ( 1) C 2 - C 8 /403. BD*( 1) C 7 - C 8 3.28 1.27 0.058 6. BD ( 1) C 2 - C 8 /405. BD*( 1) C 7 - H 10 2.33 1.12 0.046 6. BD ( 1) C 2 - C 8 /406. BD*( 1) C 8 - H 9 1.00 1.12 0.030 7. BD ( 1) C 3 - C 4 / 76. RY*( 1) C 2 1.27 2.04 0.046 7. BD ( 1) C 3 - C 4 / 77. RY*( 2) C 2 1.39 1.86 0.046 7. BD ( 1) C 3 - C 4 /144. RY*( 3) C 5 1.54 2.23 0.053 7. BD ( 1) C 3 - C 4 /389. BD*( 1) C 1 - C 2 3.73 1.11 0.058 7. BD ( 1) C 3 - C 4 /393. BD*( 1) C 2 - C 3 3.67 1.27 0.061 7. BD ( 1) C 3 - C 4 /397. BD*( 1) C 3 - H 12 0.98 1.13 0.030 7. BD ( 1) C 3 - C 4 /398. BD*( 1) C 4 - C 5 2.25 1.24 0.047 7. BD ( 1) C 3 - C 4 /399. BD*( 1) C 4 - H 11 1.14 1.14 0.032 7. BD ( 1) C 3 - C 4 /400. BD*( 1) C 5 - O 6 3.42 1.17 0.057 8. BD ( 2) C 3 - C 4 / 43. LP ( 1) C 2 36.79 0.15 0.087 8. BD ( 2) C 3 - C 4 /401. BD*( 2) C 5 - O 6 27.74 0.24 0.083 9. BD ( 1) C 3 - H 12 / 76. RY*( 1) C 2 1.89 1.86 0.053 9. BD ( 1) C 3 - H 12 /120. RY*( 1) C 4 1.73 1.87 0.051 9. BD ( 1) C 3 - H 12 /393. BD*( 1) C 2 - C 3 0.72 1.09 0.025 9. BD ( 1) C 3 - H 12 /394. BD*( 1) C 2 - C 8 4.33 1.09 0.061 9. BD ( 1) C 3 - H 12 /395. BD*( 1) C 3 - C 4 0.63 1.09 0.023 9. BD ( 1) C 3 - H 12 /398. BD*( 1) C 4 - C 5 4.01 1.05 0.058 9. BD ( 1) C 3 - H 12 /399. BD*( 1) C 4 - H 11 0.51 0.95 0.020 10. BD ( 1) C 4 - C 5 / 98. RY*( 1) C 3 1.06 1.94 0.041 10. BD ( 1) C 4 - C 5 / 99. RY*( 2) C 3 1.79 1.81 0.051 10. BD ( 1) C 4 - C 5 /164. RY*( 1) O 6 1.10 1.27 0.034 10. BD ( 1) C 4 - C 5 /186. RY*( 1) C 7 1.35 2.02 0.047 10. BD ( 1) C 4 - C 5 /395. BD*( 1) C 3 - C 4 2.94 1.25 0.054 10. BD ( 1) C 4 - C 5 /397. BD*( 1) C 3 - H 12 2.42 1.10 0.046 10. BD ( 1) C 4 - C 5 /399. BD*( 1) C 4 - H 11 0.72 1.11 0.025 10. BD ( 1) C 4 - C 5 /400. BD*( 1) C 5 - O 6 0.99 1.15 0.030 10. BD ( 1) C 4 - C 5 /402. BD*( 1) C 5 - C 7 2.49 1.21 0.049 10. BD ( 1) C 4 - C 5 /405. BD*( 1) C 7 - H 10 2.52 1.11 0.047 11. BD ( 1) C 4 - H 11 / 98. RY*( 1) C 3 1.13 1.78 0.040 11. BD ( 1) C 4 - H 11 /142. RY*( 1) C 5 0.93 1.63 0.035 11. BD ( 1) C 4 - H 11 /393. BD*( 1) C 2 - C 3 4.05 1.09 0.059 11. BD ( 1) C 4 - H 11 /395. BD*( 1) C 3 - C 4 0.77 1.09 0.026 11. BD ( 1) C 4 - H 11 /402. BD*( 1) C 5 - C 7 3.57 1.05 0.055 12. BD ( 1) C 5 - O 6 /142. RY*( 1) C 5 0.95 2.04 0.039 12. BD ( 1) C 5 - O 6 /186. RY*( 1) C 7 0.54 2.27 0.031 12. BD ( 1) C 5 - O 6 /395. BD*( 1) C 3 - C 4 1.17 1.50 0.038 12. BD ( 1) C 5 - O 6 /398. BD*( 1) C 4 - C 5 1.39 1.46 0.041 12. BD ( 1) C 5 - O 6 /401. BD*( 2) C 5 - O 6 2.35 0.91 0.051 12. BD ( 1) C 5 - O 6 /402. BD*( 1) C 5 - C 7 1.56 1.46 0.043 12. BD ( 1) C 5 - O 6 /403. BD*( 1) C 7 - C 8 1.12 1.50 0.037 13. BD ( 2) C 5 - O 6 /396. BD*( 2) C 3 - C 4 4.07 0.35 0.036 13. BD ( 2) C 5 - O 6 /401. BD*( 2) C 5 - O 6 1.31 0.31 0.021 13. BD ( 2) C 5 - O 6 /404. BD*( 2) C 7 - C 8 4.63 0.35 0.038 14. BD ( 1) C 5 - C 7 /120. RY*( 1) C 4 1.02 2.02 0.041 14. BD ( 1) C 5 - C 7 /164. RY*( 1) O 6 0.99 1.27 0.032 14. BD ( 1) C 5 - C 7 /208. RY*( 1) C 8 1.03 1.95 0.040 14. BD ( 1) C 5 - C 7 /209. RY*( 2) C 8 1.73 1.80 0.050 14. BD ( 1) C 5 - C 7 /398. BD*( 1) C 4 - C 5 2.47 1.21 0.049 14. BD ( 1) C 5 - C 7 /399. BD*( 1) C 4 - H 11 2.54 1.11 0.048 14. BD ( 1) C 5 - C 7 /400. BD*( 1) C 5 - O 6 1.06 1.15 0.031 14. BD ( 1) C 5 - C 7 /403. BD*( 1) C 7 - C 8 2.84 1.25 0.053 14. BD ( 1) C 5 - C 7 /405. BD*( 1) C 7 - H 10 0.72 1.11 0.025 14. BD ( 1) C 5 - C 7 /406. BD*( 1) C 8 - H 9 2.41 1.10 0.046 15. BD ( 1) C 7 - C 8 / 76. RY*( 1) C 2 1.18 2.04 0.044 15. BD ( 1) C 7 - C 8 / 77. RY*( 2) C 2 1.56 1.86 0.048 15. BD ( 1) C 7 - C 8 /144. RY*( 3) C 5 1.25 2.23 0.047 15. BD ( 1) C 7 - C 8 /146. RY*( 5) C 5 0.58 2.72 0.036 15. BD ( 1) C 7 - C 8 /389. BD*( 1) C 1 - C 2 3.74 1.11 0.058 15. BD ( 1) C 7 - C 8 /394. BD*( 1) C 2 - C 8 3.61 1.27 0.061 15. BD ( 1) C 7 - C 8 /400. BD*( 1) C 5 - O 6 3.45 1.17 0.057 15. BD ( 1) C 7 - C 8 /402. BD*( 1) C 5 - C 7 2.21 1.24 0.047 15. BD ( 1) C 7 - C 8 /405. BD*( 1) C 7 - H 10 1.12 1.13 0.032 15. BD ( 1) C 7 - C 8 /406. BD*( 1) C 8 - H 9 0.97 1.13 0.030 16. BD ( 2) C 7 - C 8 / 43. LP ( 1) C 2 37.34 0.15 0.087 16. BD ( 2) C 7 - C 8 /401. BD*( 2) C 5 - O 6 27.43 0.24 0.083 17. BD ( 1) C 7 - H 10 /142. RY*( 1) C 5 0.83 1.63 0.033 17. BD ( 1) C 7 - H 10 /208. RY*( 1) C 8 1.11 1.79 0.040 17. BD ( 1) C 7 - H 10 /394. BD*( 1) C 2 - C 8 4.03 1.09 0.059 17. BD ( 1) C 7 - H 10 /398. BD*( 1) C 4 - C 5 3.70 1.05 0.056 17. BD ( 1) C 7 - H 10 /400. BD*( 1) C 5 - O 6 0.51 0.98 0.020 17. BD ( 1) C 7 - H 10 /403. BD*( 1) C 7 - C 8 0.75 1.09 0.026 17. BD ( 1) C 7 - H 10 /406. BD*( 1) C 8 - H 9 0.50 0.94 0.019 18. BD ( 1) C 8 - H 9 / 76. RY*( 1) C 2 1.86 1.86 0.053 18. BD ( 1) C 8 - H 9 /186. RY*( 1) C 7 1.75 1.86 0.051 18. BD ( 1) C 8 - H 9 /393. BD*( 1) C 2 - C 3 4.32 1.09 0.061 18. BD ( 1) C 8 - H 9 /394. BD*( 1) C 2 - C 8 0.72 1.09 0.025 18. BD ( 1) C 8 - H 9 /402. BD*( 1) C 5 - C 7 3.96 1.05 0.058 18. BD ( 1) C 8 - H 9 /403. BD*( 1) C 7 - C 8 0.64 1.09 0.024 18. BD ( 1) C 8 - H 9 /405. BD*( 1) C 7 - H 10 0.50 0.95 0.020 26. CR ( 1) C 1 / 76. RY*( 1) C 2 1.13 11.38 0.101 26. CR ( 1) C 1 /393. BD*( 1) C 2 - C 3 0.62 10.61 0.073 26. CR ( 1) C 1 /394. BD*( 1) C 2 - C 8 0.62 10.61 0.073 27. CR ( 1) C 2 / 56. RY*( 3) C 1 0.54 11.06 0.069 27. CR ( 1) C 2 / 99. RY*( 2) C 3 1.28 11.17 0.107 27. CR ( 1) C 2 /209. RY*( 2) C 8 1.33 11.16 0.109 27. CR ( 1) C 2 /395. BD*( 1) C 3 - C 4 0.78 10.61 0.082 27. CR ( 1) C 2 /403. BD*( 1) C 7 - C 8 0.77 10.61 0.081 28. CR ( 1) C 3 / 76. RY*( 1) C 2 0.55 11.37 0.071 28. CR ( 1) C 3 / 77. RY*( 2) C 2 1.76 11.19 0.125 28. CR ( 1) C 3 /121. RY*( 2) C 4 1.63 11.16 0.121 28. CR ( 1) C 3 /389. BD*( 1) C 1 - C 2 0.91 10.44 0.087 28. CR ( 1) C 3 /394. BD*( 1) C 2 - C 8 0.75 10.60 0.080 28. CR ( 1) C 3 /398. BD*( 1) C 4 - C 5 0.71 10.56 0.078 29. CR ( 1) C 4 / 99. RY*( 2) C 3 1.56 11.16 0.118 29. CR ( 1) C 4 /144. RY*( 3) C 5 1.45 11.56 0.116 29. CR ( 1) C 4 /393. BD*( 1) C 2 - C 3 0.85 10.60 0.085 29. CR ( 1) C 4 /400. BD*( 1) C 5 - O 6 0.71 10.50 0.078 29. CR ( 1) C 4 /402. BD*( 1) C 5 - C 7 0.63 10.56 0.073 30. CR ( 1) C 5 /121. RY*( 2) C 4 0.97 11.22 0.093 30. CR ( 1) C 5 /187. RY*( 2) C 7 1.18 11.14 0.102 30. CR ( 1) C 5 /395. BD*( 1) C 3 - C 4 0.71 10.66 0.078 30. CR ( 1) C 5 /398. BD*( 1) C 4 - C 5 0.53 10.62 0.068 30. CR ( 1) C 5 /402. BD*( 1) C 5 - C 7 0.61 10.62 0.072 30. CR ( 1) C 5 /403. BD*( 1) C 7 - C 8 0.72 10.66 0.078 31. CR ( 1) O 6 /142. RY*( 1) C 5 4.19 19.97 0.259 31. CR ( 1) O 6 /398. BD*( 1) C 4 - C 5 0.66 19.39 0.102 31. CR ( 1) O 6 /401. BD*( 2) C 5 - O 6 1.24 18.84 0.169 31. CR ( 1) O 6 /402. BD*( 1) C 5 - C 7 0.64 19.39 0.101 32. CR ( 1) C 7 /144. RY*( 3) C 5 1.87 11.55 0.131 32. CR ( 1) C 7 /209. RY*( 2) C 8 1.53 11.15 0.117 32. CR ( 1) C 7 /394. BD*( 1) C 2 - C 8 0.84 10.60 0.085 32. CR ( 1) C 7 /398. BD*( 1) C 4 - C 5 0.68 10.56 0.076 32. CR ( 1) C 7 /400. BD*( 1) C 5 - O 6 0.75 10.49 0.079 33. CR ( 1) C 8 / 76. RY*( 1) C 2 0.59 11.37 0.073 33. CR ( 1) C 8 / 77. RY*( 2) C 2 1.75 11.19 0.125 33. CR ( 1) C 8 /187. RY*( 2) C 7 1.44 11.08 0.113 33. CR ( 1) C 8 /389. BD*( 1) C 1 - C 2 0.92 10.44 0.088 33. CR ( 1) C 8 /393. BD*( 1) C 2 - C 3 0.75 10.60 0.080 33. CR ( 1) C 8 /402. BD*( 1) C 5 - C 7 0.70 10.56 0.077 43. LP ( 1) C 2 / 55. RY*( 2) C 1 1.16 1.23 0.046 43. LP ( 1) C 2 / 78. RY*( 3) C 2 0.97 0.81 0.034 43. LP ( 1) C 2 /100. RY*( 3) C 3 2.74 0.81 0.058 43. LP ( 1) C 2 /210. RY*( 3) C 8 2.61 0.92 0.060 43. LP ( 1) C 2 /390. BD*( 1) C 1 - H 13 2.30 0.49 0.041 43. LP ( 1) C 2 /391. BD*( 1) C 1 - H 14 6.65 0.49 0.069 43. LP ( 1) C 2 /392. BD*( 1) C 1 - H 15 1.12 0.49 0.029 43. LP ( 1) C 2 /396. BD*( 2) C 3 - C 4 82.15 0.13 0.110 43. LP ( 1) C 2 /404. BD*( 2) C 7 - C 8 80.93 0.13 0.109 44. LP ( 1) O 6 /142. RY*( 1) C 5 8.96 1.73 0.112 44. LP ( 1) O 6 /398. BD*( 1) C 4 - C 5 6.56 1.15 0.078 44. LP ( 1) O 6 /401. BD*( 2) C 5 - O 6 4.42 0.60 0.056 45. LP ( 2) O 6 /142. RY*( 1) C 5 1.65 1.42 0.044 45. LP ( 2) O 6 /145. RY*( 4) C 5 0.68 2.31 0.037 45. LP ( 2) O 6 /398. BD*( 1) C 4 - C 5 5.32 0.84 0.061 45. LP ( 2) O 6 /401. BD*( 2) C 5 - O 6 8.55 0.29 0.053 45. LP ( 2) O 6 /402. BD*( 1) C 5 - C 7 12.43 0.84 0.093 396. BD*( 2) C 3 - C 4 /100. RY*( 3) C 3 0.62 0.68 0.043 396. BD*( 2) C 3 - C 4 /122. RY*( 3) C 4 1.75 0.56 0.066 401. BD*( 2) C 5 - O 6 /122. RY*( 3) C 4 0.62 0.60 0.029 401. BD*( 2) C 5 - O 6 /142. RY*( 1) C 5 1.33 1.13 0.058 401. BD*( 2) C 5 - O 6 /143. RY*( 2) C 5 2.57 1.73 0.101 401. BD*( 2) C 5 - O 6 /147. RY*( 6) C 5 0.87 0.83 0.041 401. BD*( 2) C 5 - O 6 /165. RY*( 2) O 6 1.51 0.60 0.046 401. BD*( 2) C 5 - O 6 /166. RY*( 3) O 6 1.04 0.97 0.048 401. BD*( 2) C 5 - O 6 /188. RY*( 3) C 7 0.68 0.54 0.029 401. BD*( 2) C 5 - O 6 /396. BD*( 2) C 3 - C 4 141.42 0.04 0.091 401. BD*( 2) C 5 - O 6 /400. BD*( 1) C 5 - O 6 2.61 0.49 0.053 401. BD*( 2) C 5 - O 6 /402. BD*( 1) C 5 - C 7 1.04 0.55 0.035 401. BD*( 2) C 5 - O 6 /404. BD*( 2) C 7 - C 8 137.20 0.04 0.091 404. BD*( 2) C 7 - C 8 /188. RY*( 3) C 7 1.89 0.50 0.065 404. BD*( 2) C 7 - C 8 /212. RY*( 5) C 8 0.55 2.25 0.074 from unit 1 to unit 2 8. BD ( 2) C 3 - C 4 /408. BD*( 1) C 16 - H 18 0.09 0.70 0.008 10. BD ( 1) C 4 - C 5 /267. RY*( 3) C 16 0.08 1.47 0.010 12. BD ( 1) C 5 - O 6 /265. RY*( 1) C 16 0.18 1.59 0.015 12. BD ( 1) C 5 - O 6 /271. RY*( 7) C 16 0.07 1.80 0.010 12. BD ( 1) C 5 - O 6 /407. BD*( 1) C 16 - H 17 0.05 1.37 0.007 12. BD ( 1) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.06 1.37 0.008 12. BD ( 1) C 5 - O 6 /410. BD*( 1) C 16 -Cl 22 1.71 0.88 0.037 13. BD ( 2) C 5 - O 6 /266. RY*( 2) C 16 0.30 1.18 0.017 13. BD ( 2) C 5 - O 6 /267. RY*( 3) C 16 0.08 1.12 0.009 13. BD ( 2) C 5 - O 6 /268. RY*( 4) C 16 0.34 1.35 0.020 13. BD ( 2) C 5 - O 6 /281. RY*( 17) C 16 0.09 23.45 0.043 13. BD ( 2) C 5 - O 6 /363. RY*( 1)Cl 22 0.06 0.85 0.007 13. BD ( 2) C 5 - O 6 /407. BD*( 1) C 16 - H 17 0.45 0.77 0.017 13. BD ( 2) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.61 0.77 0.020 13. BD ( 2) C 5 - O 6 /409. BD*( 1) C 16 - C 19 0.24 0.69 0.012 13. BD ( 2) C 5 - O 6 /410. BD*( 1) C 16 -Cl 22 18.63 0.28 0.066 13. BD ( 2) C 5 - O 6 /412. BD*( 2) C 19 - O 20 0.57 0.34 0.013 14. BD ( 1) C 5 - C 7 /267. RY*( 3) C 16 0.06 1.47 0.009 14. BD ( 1) C 5 - C 7 /410. BD*( 1) C 16 -Cl 22 0.10 0.63 0.008 31. CR ( 1) O 6 /267. RY*( 3) C 16 0.07 19.65 0.032 31. CR ( 1) O 6 /407. BD*( 1) C 16 - H 17 0.07 19.30 0.034 31. CR ( 1) O 6 /408. BD*( 1) C 16 - H 18 0.05 19.30 0.029 31. CR ( 1) O 6 /410. BD*( 1) C 16 -Cl 22 0.87 18.81 0.122 44. LP ( 1) O 6 /267. RY*( 3) C 16 0.18 1.40 0.014 44. LP ( 1) O 6 /407. BD*( 1) C 16 - H 17 0.32 1.06 0.016 44. LP ( 1) O 6 /408. BD*( 1) C 16 - H 18 0.16 1.06 0.012 44. LP ( 1) O 6 /409. BD*( 1) C 16 - C 19 0.21 0.97 0.013 44. LP ( 1) O 6 /410. BD*( 1) C 16 -Cl 22 5.89 0.56 0.054 44. LP ( 1) O 6 /412. BD*( 2) C 19 - O 20 0.46 0.62 0.017 44. LP ( 1) O 6 /413. BD*( 1) C 19 - O 21 0.05 1.16 0.007 45. LP ( 2) O 6 /287. RY*( 1) H 17 0.17 1.29 0.014 45. LP ( 2) O 6 /288. RY*( 2) H 17 0.13 2.18 0.015 45. LP ( 2) O 6 /407. BD*( 1) C 16 - H 17 0.33 0.75 0.014 45. LP ( 2) O 6 /408. BD*( 1) C 16 - H 18 0.32 0.75 0.014 45. LP ( 2) O 6 /410. BD*( 1) C 16 -Cl 22 10.00 0.26 0.047 45. LP ( 2) O 6 /412. BD*( 2) C 19 - O 20 0.33 0.32 0.010 45. LP ( 2) O 6 /413. BD*( 1) C 19 - O 21 0.06 0.86 0.007 396. BD*( 2) C 3 - C 4 /408. BD*( 1) C 16 - H 18 0.09 0.42 0.012 401. BD*( 2) C 5 - O 6 /407. BD*( 1) C 16 - H 17 0.22 0.46 0.015 401. BD*( 2) C 5 - O 6 /408. BD*( 1) C 16 - H 18 0.34 0.46 0.019 401. BD*( 2) C 5 - O 6 /409. BD*( 1) C 16 - C 19 0.09 0.38 0.008 401. BD*( 2) C 5 - O 6 /412. BD*( 2) C 19 - O 20 2.37 0.02 0.009 from unit 2 to unit 1 19. BD ( 1) C 16 - H 17 /164. RY*( 1) O 6 0.09 1.15 0.009 19. BD ( 1) C 16 - H 17 /165. RY*( 2) O 6 0.06 1.14 0.008 19. BD ( 1) C 16 - H 17 /166. RY*( 3) O 6 0.12 1.51 0.012 19. BD ( 1) C 16 - H 17 /167. RY*( 4) O 6 0.26 1.93 0.020 19. BD ( 1) C 16 - H 17 /168. RY*( 5) O 6 0.16 1.83 0.015 19. BD ( 1) C 16 - H 17 /170. RY*( 7) O 6 0.05 2.02 0.009 19. BD ( 1) C 16 - H 17 /400. BD*( 1) C 5 - O 6 0.17 1.03 0.012 19. BD ( 1) C 16 - H 17 /401. BD*( 2) C 5 - O 6 0.52 0.54 0.018 20. BD ( 1) C 16 - H 18 /142. RY*( 1) C 5 0.13 1.67 0.013 20. BD ( 1) C 16 - H 18 /144. RY*( 3) C 5 0.06 2.09 0.010 20. BD ( 1) C 16 - H 18 /164. RY*( 1) O 6 0.05 1.16 0.007 20. BD ( 1) C 16 - H 18 /166. RY*( 3) O 6 0.19 1.51 0.015 20. BD ( 1) C 16 - H 18 /396. BD*( 2) C 3 - C 4 0.12 0.58 0.008 20. BD ( 1) C 16 - H 18 /400. BD*( 1) C 5 - O 6 0.12 1.03 0.010 20. BD ( 1) C 16 - H 18 /401. BD*( 2) C 5 - O 6 0.17 0.54 0.010 20. BD ( 1) C 16 - H 18 /402. BD*( 1) C 5 - C 7 0.07 1.10 0.008 21. BD ( 1) C 16 - C 19 /142. RY*( 1) C 5 0.12 1.77 0.013 21. BD ( 1) C 16 - C 19 /165. RY*( 2) O 6 0.11 1.25 0.010 21. BD ( 1) C 16 - C 19 /166. RY*( 3) O 6 0.33 1.61 0.021 21. BD ( 1) C 16 - C 19 /167. RY*( 4) O 6 0.10 2.03 0.013 21. BD ( 1) C 16 - C 19 /401. BD*( 2) C 5 - O 6 0.36 0.64 0.017 22. BD ( 1) C 16 -Cl 22 /142. RY*( 1) C 5 0.08 1.54 0.010 22. BD ( 1) C 16 -Cl 22 /166. RY*( 3) O 6 0.09 1.38 0.010 22. BD ( 1) C 16 -Cl 22 /167. RY*( 4) O 6 0.11 1.80 0.013 22. BD ( 1) C 16 -Cl 22 /401. BD*( 2) C 5 - O 6 0.20 0.41 0.010 410. BD*( 1) C 16 -Cl 22 /166. RY*( 3) O 6 0.11 1.00 0.026 410. BD*( 1) C 16 -Cl 22 /167. RY*( 4) O 6 0.08 1.42 0.027 410. BD*( 1) C 16 -Cl 22 /400. BD*( 1) C 5 - O 6 0.10 0.52 0.018 410. BD*( 1) C 16 -Cl 22 /401. BD*( 2) C 5 - O 6 22.61 0.03 0.035 412. BD*( 2) C 19 - O 20 /396. BD*( 2) C 3 - C 4 0.06 0.01 0.001 within unit 2 19. BD ( 1) C 16 - H 17 /298. RY*( 2) C 19 0.71 1.77 0.032 19. BD ( 1) C 16 - H 17 /410. BD*( 1) C 16 -Cl 22 0.94 0.51 0.021 19. BD ( 1) C 16 - H 17 /413. BD*( 1) C 19 - O 21 3.00 1.11 0.052 20. BD ( 1) C 16 - H 18 /298. RY*( 2) C 19 0.71 1.77 0.032 20. BD ( 1) C 16 - H 18 /410. BD*( 1) C 16 -Cl 22 0.95 0.51 0.021 20. BD ( 1) C 16 - H 18 /411. BD*( 1) C 19 - O 20 2.95 1.11 0.052 21. BD ( 1) C 16 - C 19 /298. RY*( 2) C 19 0.52 1.87 0.028 21. BD ( 1) C 16 - C 19 /319. RY*( 1) O 20 1.52 1.30 0.040 21. BD ( 1) C 16 - C 19 /341. RY*( 1) O 21 1.53 1.29 0.040 22. BD ( 1) C 16 -Cl 22 /412. BD*( 2) C 19 - O 20 5.63 0.43 0.049 23. BD ( 1) C 19 - O 20 /265. RY*( 1) C 16 0.91 1.65 0.035 23. BD ( 1) C 19 - O 20 /297. RY*( 1) C 19 0.92 2.15 0.040 23. BD ( 1) C 19 - O 20 /298. RY*( 2) C 19 0.60 2.20 0.033 23. BD ( 1) C 19 - O 20 /408. BD*( 1) C 16 - H 18 0.68 1.43 0.028 23. BD ( 1) C 19 - O 20 /409. BD*( 1) C 16 - C 19 0.72 1.35 0.028 23. BD ( 1) C 19 - O 20 /413. BD*( 1) C 19 - O 21 1.29 1.54 0.040 24. BD ( 2) C 19 - O 20 /342. RY*( 2) O 21 0.74 1.10 0.026 24. BD ( 2) C 19 - O 20 /410. BD*( 1) C 16 -Cl 22 4.92 0.30 0.037 24. BD ( 2) C 19 - O 20 /412. BD*( 2) C 19 - O 20 1.93 0.36 0.026 25. BD ( 1) C 19 - O 21 /265. RY*( 1) C 16 0.95 1.65 0.035 25. BD ( 1) C 19 - O 21 /297. RY*( 1) C 19 0.94 2.16 0.040 25. BD ( 1) C 19 - O 21 /298. RY*( 2) C 19 0.57 2.20 0.032 25. BD ( 1) C 19 - O 21 /407. BD*( 1) C 16 - H 17 0.63 1.44 0.027 25. BD ( 1) C 19 - O 21 /409. BD*( 1) C 16 - C 19 0.74 1.35 0.029 25. BD ( 1) C 19 - O 21 /411. BD*( 1) C 19 - O 20 1.39 1.54 0.042 34. CR ( 1) C 16 /287. RY*( 1) H 17 0.67 11.11 0.077 34. CR ( 1) C 16 /292. RY*( 1) H 18 0.58 10.90 0.071 34. CR ( 1) C 16 /298. RY*( 2) C 19 1.44 11.33 0.114 34. CR ( 1) C 16 /304. RY*( 8) C 19 0.62 11.63 0.076 34. CR ( 1) C 16 /410. BD*( 1) C 16 -Cl 22 0.59 10.07 0.073 35. CR ( 1) C 19 /266. RY*( 2) C 16 1.29 11.01 0.107 36. CR ( 1) O 20 /297. RY*( 1) C 19 3.94 20.00 0.252 36. CR ( 1) O 20 /298. RY*( 2) C 19 1.81 20.04 0.171 36. CR ( 1) O 20 /409. BD*( 1) C 16 - C 19 0.57 19.19 0.095 36. CR ( 1) O 20 /413. BD*( 1) C 19 - O 21 0.88 19.39 0.118 37. CR ( 1) O 21 /297. RY*( 1) C 19 4.05 20.00 0.255 37. CR ( 1) O 21 /298. RY*( 2) C 19 1.70 20.04 0.165 37. CR ( 1) O 21 /409. BD*( 1) C 16 - C 19 0.57 19.19 0.096 37. CR ( 1) O 21 /411. BD*( 1) C 19 - O 20 0.89 19.38 0.119 46. LP ( 1) O 20 /297. RY*( 1) C 19 11.15 1.86 0.129 46. LP ( 1) O 20 /298. RY*( 2) C 19 4.20 1.90 0.080 46. LP ( 1) O 20 /305. RY*( 9) C 19 0.93 3.84 0.054 46. LP ( 1) O 20 /409. BD*( 1) C 16 - C 19 2.18 1.05 0.044 46. LP ( 1) O 20 /413. BD*( 1) C 19 - O 21 2.66 1.25 0.052 47. LP ( 2) O 20 /298. RY*( 2) C 19 0.76 1.46 0.030 47. LP ( 2) O 20 /301. RY*( 5) C 19 0.62 2.86 0.039 47. LP ( 2) O 20 /344. RY*( 4) O 21 0.52 0.90 0.020 47. LP ( 2) O 20 /408. BD*( 1) C 16 - H 18 1.08 0.69 0.025 47. LP ( 2) O 20 /409. BD*( 1) C 16 - C 19 16.51 0.61 0.090 47. LP ( 2) O 20 /413. BD*( 1) C 19 - O 21 20.89 0.80 0.117 48. LP ( 1) O 21 /297. RY*( 1) C 19 11.42 1.86 0.130 48. LP ( 1) O 21 /298. RY*( 2) C 19 4.00 1.90 0.078 48. LP ( 1) O 21 /305. RY*( 9) C 19 0.98 3.84 0.055 48. LP ( 1) O 21 /343. RY*( 3) O 21 0.53 1.95 0.029 48. LP ( 1) O 21 /409. BD*( 1) C 16 - C 19 2.21 1.05 0.044 48. LP ( 1) O 21 /411. BD*( 1) C 19 - O 20 2.67 1.24 0.052 49. LP ( 2) O 21 /298. RY*( 2) C 19 0.80 1.46 0.031 49. LP ( 2) O 21 /301. RY*( 5) C 19 0.66 2.86 0.040 49. LP ( 2) O 21 /407. BD*( 1) C 16 - H 17 1.09 0.69 0.025 49. LP ( 2) O 21 /409. BD*( 1) C 16 - C 19 16.54 0.61 0.090 49. LP ( 2) O 21 /411. BD*( 1) C 19 - O 20 20.89 0.80 0.117 50. LP ( 3) O 21 /299. RY*( 3) C 19 1.02 2.60 0.051 50. LP ( 3) O 21 /300. RY*( 4) C 19 0.77 2.69 0.045 50. LP ( 3) O 21 /412. BD*( 2) C 19 - O 20 108.01 0.25 0.149 50. LP ( 3) O 21 /413. BD*( 1) C 19 - O 21 1.12 0.80 0.029 53. LP ( 3)Cl 22 /412. BD*( 2) C 19 - O 20 0.94 0.33 0.018 410. BD*( 1) C 16 -Cl 22 /268. RY*( 4) C 16 0.51 1.07 0.059 410. BD*( 1) C 16 -Cl 22 /363. RY*( 1)Cl 22 1.94 0.57 0.084 410. BD*( 1) C 16 -Cl 22 /412. BD*( 2) C 19 - O 20 35.56 0.06 0.070 412. BD*( 2) C 19 - O 20 /299. RY*( 3) C 19 0.74 2.35 0.082 412. BD*( 2) C 19 - O 20 /300. RY*( 4) C 19 1.03 2.44 0.099 412. BD*( 2) C 19 - O 20 /320. RY*( 2) O 20 0.97 0.69 0.051 412. BD*( 2) C 19 - O 20 /342. RY*( 2) O 21 0.70 0.73 0.045 412. BD*( 2) C 19 - O 20 /411. BD*( 1) C 19 - O 20 1.04 0.54 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7O) 1. BD ( 1) C 1 - C 2 1.98299 -0.60859 395(v),403(v),393(g),394(g) 98(v),208(v),391(g) 2. BD ( 1) C 1 - H 13 1.98644 -0.48755 43(v),394(v) 3. BD ( 1) C 1 - H 14 1.97984 -0.48545 43(v),78(v),394(v) 4. BD ( 1) C 1 - H 15 1.98807 -0.48791 393(v),43(v),77(v) 5. BD ( 1) C 2 - C 3 1.97286 -0.66911 394(g),395(g),406(v),399(v) 121(v),389(g),208(v),120(v) 54(v),397(g),209(v),392(v) 6. BD ( 1) C 2 - C 8 1.97286 -0.66925 393(g),403(g),397(v),405(v) 187(v),389(g),98(v),406(g) 54(v),186(v),99(v),390(v) 7. BD ( 1) C 3 - C 4 1.97672 -0.67861 389(v),393(g),400(v),398(g) 144(v),77(v),76(v),399(g) 397(g) 8. BD ( 2) C 3 - C 4 1.74590 -0.23688 43(v),401(v),408(r) 9. BD ( 1) C 3 - H 12 1.97856 -0.49429 394(v),398(v),76(v),120(v) 393(g),395(g),399(v) 10. BD ( 1) C 4 - C 5 1.97491 -0.65337 395(g),405(v),402(g),397(v) 99(v),186(v),164(v),98(v) 400(g),399(g),267(r) 11. BD ( 1) C 4 - H 11 1.98009 -0.49278 393(v),402(v),98(v),142(v) 395(g) 12. BD ( 1) C 5 - O 6 1.99270 -0.90358 401(g),410(r),402(g),398(g) 395(v),403(v),142(g),186(v) 265(r),271(r),408(r),407(r) 13. BD ( 2) C 5 - O 6 1.84644 -0.30524 410(r),404(v),396(v),401(g) 408(r),412(r),407(r),268(r) 266(r),409(r),281(r),267(r) 363(r) 14. BD ( 1) C 5 - C 7 1.97229 -0.65141 403(g),399(v),398(g),406(v) 209(v),400(g),208(v),120(v) 164(v),405(g),410(r),267(r) 15. BD ( 1) C 7 - C 8 1.97680 -0.67811 389(v),394(g),400(v),402(g) 77(v),144(v),76(v),405(g) 406(g),146(v) 16. BD ( 2) C 7 - C 8 1.74268 -0.23620 43(v),401(v) 17. BD ( 1) C 7 - H 10 1.98034 -0.49095 394(v),398(v),208(v),142(v) 403(g),400(v) 18. BD ( 1) C 8 - H 9 1.97862 -0.49452 393(v),402(v),76(v),186(v) 394(g),403(g) 26. CR ( 1) C 1 1.99931 -10.01213 76(v),394(v),393(v) 27. CR ( 1) C 2 1.99902 -10.01106 209(v),99(v),395(v),403(v) 56(v) 28. CR ( 1) C 3 1.99906 -10.00592 77(v),121(v),389(v),394(v) 398(v),76(v) 29. CR ( 1) C 4 1.99906 -10.00106 99(v),144(v),393(v),400(v) 402(v) 30. CR ( 1) C 5 1.99893 -10.06444 187(v),121(v),403(v),395(v) 402(g),398(g) 31. CR ( 1) O 6 1.99978 -18.83493 142(v),401(g),410(r),398(v) 402(v),407(r),267(r),408(r) 32. CR ( 1) C 7 1.99906 -10.00032 144(v),209(v),394(v),400(v) 398(v) 33. CR ( 1) C 8 1.99906 -10.00582 77(v),187(v),389(v),393(v) 402(v),76(v) 43. LP ( 1) C 2 1.06681 -0.08486 396(v),404(v),391(v),100(v) 210(v),390(v),55(v),392(v) 78(g) 44. LP ( 1) O 6 1.96677 -0.58908 142(v),410(r),398(v),401(g) 412(r),407(r),409(r),267(r) 408(r),413(r) 45. LP ( 2) O 6 1.88185 -0.28437 402(v),401(g),410(r),398(v) 142(v),145(v),412(r),407(r) 408(r),287(r),288(r),413(r) 54. RY*( 1) C 1 0.00351 0.68571 55. RY*( 2) C 1 0.00089 1.14996 56. RY*( 3) C 1 0.00038 1.05203 57. RY*( 4) C 1 0.00028 1.32202 58. RY*( 5) C 1 0.00026 1.76077 59. RY*( 6) C 1 0.00010 1.76943 60. RY*( 7) C 1 0.00008 1.20672 61. RY*( 8) C 1 0.00007 1.00012 62. RY*( 9) C 1 0.00000 3.06581 63. RY*( 10) C 1 0.00001 0.52425 64. RY*( 11) C 1 0.00000 0.43120 65. RY*( 12) C 1 0.00000 2.83382 66. RY*( 13) C 1 0.00001 1.96071 67. RY*( 14) C 1 0.00000 3.22383 68. RY*( 15) C 1 0.00000 1.47575 69. RY*( 16) C 1 0.00000 3.02972 70. RY*( 17) C 1 0.00001 1.20299 71. RY*( 18) C 1 0.00000 3.27970 72. RY*( 19) C 1 0.00000 22.60334 73. RY*( 20) C 1 0.00001 2.75275 74. RY*( 21) C 1 0.00001 1.37160 75. RY*( 22) C 1 0.00000 3.25359 76. RY*( 1) C 2 0.00638 1.36487 77. RY*( 2) C 2 0.00301 1.18121 78. RY*( 3) C 2 0.00215 0.72871 79. RY*( 4) C 2 0.00112 2.29771 80. RY*( 5) C 2 0.00073 2.12311 81. RY*( 6) C 2 0.00043 1.11407 82. RY*( 7) C 2 0.00034 3.37510 83. RY*( 8) C 2 0.00019 2.53491 84. RY*( 9) C 2 0.00013 2.21907 85. RY*( 10) C 2 0.00012 1.67084 86. RY*( 11) C 2 0.00010 4.10125 87. RY*( 12) C 2 0.00006 1.79635 88. RY*( 13) C 2 0.00004 2.84754 89. RY*( 14) C 2 0.00003 3.12969 90. RY*( 15) C 2 0.00001 1.95247 91. RY*( 16) C 2 0.00000 2.96346 92. RY*( 17) C 2 0.00001 1.63614 93. RY*( 18) C 2 0.00000 2.21991 94. RY*( 19) C 2 0.00001 0.82189 95. RY*( 20) C 2 0.00000 2.78259 96. RY*( 21) C 2 0.00001 2.13089 97. RY*( 22) C 2 0.00000 19.36519 98. RY*( 1) C 3 0.00606 1.28969 99. RY*( 2) C 3 0.00236 1.15509 100. RY*( 3) C 3 0.00092 0.72668 101. RY*( 4) C 3 0.00076 1.92218 102. RY*( 5) C 3 0.00052 2.48882 103. RY*( 6) C 3 0.00031 1.34945 104. RY*( 7) C 3 0.00021 2.91796 105. RY*( 8) C 3 0.00014 2.41997 106. RY*( 9) C 3 0.00011 1.84794 107. RY*( 10) C 3 0.00009 1.57989 108. RY*( 11) C 3 0.00007 1.83683 109. RY*( 12) C 3 0.00004 4.27651 110. RY*( 13) C 3 0.00004 2.22849 111. RY*( 14) C 3 0.00001 2.52227 112. RY*( 15) C 3 0.00001 2.66915 113. RY*( 16) C 3 0.00001 3.30382 114. RY*( 17) C 3 0.00000 16.75839 115. RY*( 18) C 3 0.00000 3.26386 116. RY*( 19) C 3 0.00000 0.57245 117. RY*( 20) C 3 0.00001 3.01832 118. RY*( 21) C 3 0.00001 2.76566 119. RY*( 22) C 3 0.00001 2.26313 120. RY*( 1) C 4 0.00526 1.37085 121. RY*( 2) C 4 0.00260 1.15173 122. RY*( 3) C 4 0.00176 0.60707 123. RY*( 4) C 4 0.00100 1.23239 124. RY*( 5) C 4 0.00058 1.72111 125. RY*( 6) C 4 0.00046 1.83389 126. RY*( 7) C 4 0.00034 2.10695 127. RY*( 8) C 4 0.00023 1.04011 128. RY*( 9) C 4 0.00012 2.44069 129. RY*( 10) C 4 0.00011 1.59955 130. RY*( 11) C 4 0.00007 2.60489 131. RY*( 12) C 4 0.00003 2.07366 132. RY*( 13) C 4 0.00004 1.93726 133. RY*( 14) C 4 0.00003 3.01364 134. RY*( 15) C 4 0.00003 1.76473 135. RY*( 16) C 4 0.00000 3.46227 136. RY*( 17) C 4 0.00000 20.36739 137. RY*( 18) C 4 0.00000 2.83862 138. RY*( 19) C 4 0.00001 2.91597 139. RY*( 20) C 4 0.00001 3.44122 140. RY*( 21) C 4 0.00001 0.97185 141. RY*( 22) C 4 0.00000 3.48352 142. RY*( 1) C 5 0.01243 1.13663 143. RY*( 2) C 5 0.00515 1.73283 144. RY*( 3) C 5 0.00404 1.55459 145. RY*( 4) C 5 0.00158 2.02900 146. RY*( 5) C 5 0.00148 2.04076 147. RY*( 6) C 5 0.00071 0.84106 148. RY*( 7) C 5 0.00056 2.42142 149. RY*( 8) C 5 0.00037 2.04424 150. RY*( 9) C 5 0.00027 2.99033 151. RY*( 10) C 5 0.00022 2.93987 152. RY*( 11) C 5 0.00010 3.47370 153. RY*( 12) C 5 0.00010 3.58005 154. RY*( 13) C 5 0.00006 1.55470 155. RY*( 14) C 5 0.00003 1.55707 156. RY*( 15) C 5 0.00003 4.48946 157. RY*( 16) C 5 0.00000 2.67886 158. RY*( 17) C 5 0.00000 2.99301 159. RY*( 18) C 5 0.00001 1.77008 160. RY*( 19) C 5 0.00001 3.22059 161. RY*( 20) C 5 0.00001 1.76448 162. RY*( 21) C 5 0.00000 14.46669 163. RY*( 22) C 5 0.00000 2.93157 164. RY*( 1) O 6 0.00525 0.61961 165. RY*( 2) O 6 0.00318 0.60976 166. RY*( 3) O 6 0.00155 0.97357 167. RY*( 4) O 6 0.00087 1.39580 168. RY*( 5) O 6 0.00035 1.29695 169. RY*( 6) O 6 0.00032 1.16276 170. RY*( 7) O 6 0.00024 1.48738 171. RY*( 8) O 6 0.00012 2.37220 172. RY*( 9) O 6 0.00010 2.54976 173. RY*( 10) O 6 0.00008 2.44149 174. RY*( 11) O 6 0.00004 2.94528 175. RY*( 12) O 6 0.00001 4.06101 176. RY*( 13) O 6 0.00002 2.56366 177. RY*( 14) O 6 0.00000 6.02855 178. RY*( 15) O 6 0.00000 49.37660 179. RY*( 16) O 6 0.00000 6.66248 180. RY*( 17) O 6 0.00000 4.98894 181. RY*( 18) O 6 0.00000 6.81550 182. RY*( 19) O 6 0.00001 1.66894 183. RY*( 20) O 6 0.00000 6.53948 184. RY*( 21) O 6 0.00000 5.09161 185. RY*( 22) O 6 0.00000 6.76061 186. RY*( 1) C 7 0.00552 1.36589 187. RY*( 2) C 7 0.00301 1.07408 188. RY*( 3) C 7 0.00178 0.54752 189. RY*( 4) C 7 0.00101 1.23310 190. RY*( 5) C 7 0.00053 1.91284 191. RY*( 6) C 7 0.00047 1.96840 192. RY*( 7) C 7 0.00032 2.19928 193. RY*( 8) C 7 0.00021 1.28746 194. RY*( 9) C 7 0.00011 2.59124 195. RY*( 10) C 7 0.00006 1.41681 196. RY*( 11) C 7 0.00006 2.39136 197. RY*( 12) C 7 0.00004 3.39692 198. RY*( 13) C 7 0.00003 1.75534 199. RY*( 14) C 7 0.00001 1.08992 200. RY*( 15) C 7 0.00002 4.22946 201. RY*( 16) C 7 0.00000 2.68187 202. RY*( 17) C 7 0.00000 3.01204 203. RY*( 18) C 7 0.00000 3.35228 204. RY*( 19) C 7 0.00000 19.28592 205. RY*( 20) C 7 0.00000 3.05114 206. RY*( 21) C 7 0.00001 0.96997 207. RY*( 22) C 7 0.00000 2.89640 208. RY*( 1) C 8 0.00587 1.30255 209. RY*( 2) C 8 0.00229 1.14964 210. RY*( 3) C 8 0.00090 0.83219 211. RY*( 4) C 8 0.00074 1.92282 212. RY*( 5) C 8 0.00051 2.30147 213. RY*( 6) C 8 0.00031 1.17954 214. RY*( 7) C 8 0.00022 2.99024 215. RY*( 8) C 8 0.00013 2.74257 216. RY*( 9) C 8 0.00010 1.41662 217. RY*( 10) C 8 0.00008 1.69033 218. RY*( 11) C 8 0.00007 1.60525 219. RY*( 12) C 8 0.00005 3.89774 220. RY*( 13) C 8 0.00004 2.67025 221. RY*( 14) C 8 0.00000 3.07178 222. RY*( 15) C 8 0.00001 2.03303 223. RY*( 16) C 8 0.00001 2.06155 224. RY*( 17) C 8 0.00000 2.55813 225. RY*( 18) C 8 0.00000 2.36875 226. RY*( 19) C 8 0.00001 0.73686 227. RY*( 20) C 8 0.00000 2.96957 228. RY*( 21) C 8 0.00000 18.30811 229. RY*( 22) C 8 0.00000 3.30986 230. RY*( 1) H 9 0.00087 1.30166 231. RY*( 2) H 9 0.00019 1.95004 232. RY*( 3) H 9 0.00016 1.95353 233. RY*( 4) H 9 0.00004 2.72115 234. RY*( 5) H 9 0.00005 2.67696 235. RY*( 1) H 10 0.00241 0.43514 236. RY*( 2) H 10 0.00025 2.37292 237. RY*( 3) H 10 0.00022 1.97611 238. RY*( 4) H 10 0.00006 2.76642 239. RY*( 5) H 10 0.00004 2.77275 240. RY*( 1) H 11 0.00222 0.44877 241. RY*( 2) H 11 0.00025 2.22233 242. RY*( 3) H 11 0.00021 2.15882 243. RY*( 4) H 11 0.00006 2.80703 244. RY*( 5) H 11 0.00004 2.74466 245. RY*( 1) H 12 0.00087 1.31321 246. RY*( 2) H 12 0.00019 1.94972 247. RY*( 3) H 12 0.00015 1.96834 248. RY*( 4) H 12 0.00004 2.76900 249. RY*( 5) H 12 0.00005 2.61167 250. RY*( 1) H 13 0.00080 0.78355 251. RY*( 2) H 13 0.00013 2.04878 252. RY*( 3) H 13 0.00010 1.99920 253. RY*( 4) H 13 0.00006 2.26462 254. RY*( 5) H 13 0.00004 2.66848 255. RY*( 1) H 14 0.00095 0.67112 256. RY*( 2) H 14 0.00014 2.05062 257. RY*( 3) H 14 0.00010 1.96167 258. RY*( 4) H 14 0.00005 2.51118 259. RY*( 5) H 14 0.00006 2.50163 260. RY*( 1) H 15 0.00080 0.82629 261. RY*( 2) H 15 0.00012 2.06838 262. RY*( 3) H 15 0.00010 1.98874 263. RY*( 4) H 15 0.00007 2.31087 264. RY*( 5) H 15 0.00003 2.56033 389. BD*( 1) C 1 - C 2 0.01670 0.43174 390. BD*( 1) C 1 - H 13 0.00714 0.40779 391. BD*( 1) C 1 - H 14 0.01391 0.40170 392. BD*( 1) C 1 - H 15 0.00555 0.40908 393. BD*( 1) C 2 - C 3 0.02478 0.59474 394. BD*( 1) C 2 - C 8 0.02458 0.59540 395. BD*( 1) C 3 - C 4 0.01446 0.60008 396. BD*( 2) C 3 - C 4 0.35960 0.04642 404(r),401(v),43(v),122(g) 100(g),408(r) 397. BD*( 1) C 3 - H 12 0.01546 0.44922 398. BD*( 1) C 4 - C 5 0.04347 0.55718 399. BD*( 1) C 4 - H 11 0.01362 0.45743 400. BD*( 1) C 5 - O 6 0.02384 0.49403 401. BD*( 2) C 5 - O 6 0.69138 0.00760 396(v),404(v),410(r),143(g) 400(g),165(g),412(r),142(g) 166(g),402(g),147(g),188(v) 122(v),408(r),407(r),409(r) 402. BD*( 1) C 5 - C 7 0.04217 0.55833 403. BD*( 1) C 7 - C 8 0.01469 0.59971 404. BD*( 2) C 7 - C 8 0.35830 0.04709 396(r),401(v),43(v),188(g) 212(g) 405. BD*( 1) C 7 - H 10 0.01386 0.45404 406. BD*( 1) C 8 - H 9 0.01539 0.45069 ------------------------------- Total Lewis 55.93779 ( 96.8496%) Valence non-Lewis 1.69890 ( 2.9414%) Rydberg non-Lewis 0.12069 ( 0.2090%) ------------------------------- Total unit 1 57.75738 (100.0000%) Charge unit 1 -0.75738 Molecular unit 2 (C2H2O2Cl) 19. BD ( 1) C 16 - H 17 1.98740 -0.53483 413(v),410(g),401(r),298(v) 167(r),400(r),168(r),166(r) 164(r),165(r),170(r) 20. BD ( 1) C 16 - H 18 1.98687 -0.53734 411(v),410(g),298(v),401(r) 166(r),396(r),142(r),400(r) 402(r),144(r),164(r) 21. BD ( 1) C 16 - C 19 1.99087 -0.63717 341(v),319(v),401(r),298(g) 166(r),142(r),165(r),167(r) 22. BD ( 1) C 16 -Cl 22 1.97559 -0.40148 412(v),401(r),167(r),166(r) 142(r) 23. BD ( 1) C 19 - O 20 1.99564 -0.96685 413(g),297(g),265(v),409(g) 408(v),298(g) 24. BD ( 2) C 19 - O 20 1.98035 -0.32924 410(v),412(g),342(v) 25. BD ( 1) C 19 - O 21 1.99545 -0.96843 411(g),297(g),265(v),409(g) 407(v),298(g) 34. CR ( 1) C 16 1.99926 -10.09558 298(v),287(v),410(g),304(v) 292(v),401(r) 35. CR ( 1) C 19 1.99933 -10.13366 266(v) 36. CR ( 1) O 20 1.99977 -18.81103 297(v),298(v),413(v),409(v) 37. CR ( 1) O 21 1.99977 -18.81095 297(v),298(v),411(v),409(v) 38. CR ( 1)Cl 22 2.00000 -100.48996 39. CR ( 2)Cl 22 1.99996 -10.18949 40. CR ( 3)Cl 22 1.99999 -7.15112 41. CR ( 4)Cl 22 1.99999 -7.15109 42. CR ( 5)Cl 22 2.00000 -7.14950 46. LP ( 1) O 20 1.97867 -0.67077 297(v),298(v),413(v),409(v) 305(v) 47. LP ( 2) O 20 1.90062 -0.22604 413(v),409(v),408(r),298(v) 301(v),344(r) 48. LP ( 1) O 21 1.97865 -0.67052 297(v),298(v),411(v),409(v) 305(v),343(g) 49. LP ( 2) O 21 1.90059 -0.22580 411(v),409(v),407(r),298(v) 301(v) 50. LP ( 3) O 21 1.61388 -0.22218 412(v),413(g),299(v),300(v) 51. LP ( 1)Cl 22 1.99868 -0.83056 52. LP ( 2)Cl 22 1.99817 -0.28006 53. LP ( 3)Cl 22 1.99190 -0.30018 412(r) 265. RY*( 1) C 16 0.00568 0.68631 266. RY*( 2) C 16 0.00302 0.87647 267. RY*( 3) C 16 0.00242 0.81457 268. RY*( 4) C 16 0.00224 1.04952 269. RY*( 5) C 16 0.00124 0.97648 270. RY*( 6) C 16 0.00104 1.36045 271. RY*( 7) C 16 0.00092 0.89694 272. RY*( 8) C 16 0.00053 0.94132 273. RY*( 9) C 16 0.00023 0.89240 274. RY*( 10) C 16 0.00016 1.07015 275. RY*( 11) C 16 0.00012 0.88723 276. RY*( 12) C 16 0.00004 2.09453 277. RY*( 13) C 16 0.00003 2.98433 278. RY*( 14) C 16 0.00002 1.63443 279. RY*( 15) C 16 0.00001 1.29264 280. RY*( 16) C 16 0.00000 3.29669 281. RY*( 17) C 16 0.00000 23.14260 282. RY*( 18) C 16 0.00001 3.35798 283. RY*( 19) C 16 0.00000 2.93303 284. RY*( 20) C 16 0.00001 3.27692 285. RY*( 21) C 16 0.00000 3.34007 286. RY*( 22) C 16 0.00000 3.48547 287. RY*( 1) H 17 0.00118 1.00991 288. RY*( 2) H 17 0.00033 1.89108 289. RY*( 3) H 17 0.00015 2.04503 290. RY*( 4) H 17 0.00008 2.26832 291. RY*( 5) H 17 0.00006 2.84348 292. RY*( 1) H 18 0.00223 0.80670 293. RY*( 2) H 18 0.00028 2.18740 294. RY*( 3) H 18 0.00017 2.06021 295. RY*( 4) H 18 0.00008 2.32706 296. RY*( 5) H 18 0.00006 2.78968 297. RY*( 1) C 19 0.02101 1.18766 298. RY*( 2) C 19 0.01327 1.23349 299. RY*( 3) C 19 0.00319 2.37817 300. RY*( 4) C 19 0.00314 2.46769 301. RY*( 5) C 19 0.00191 2.63369 302. RY*( 6) C 19 0.00145 0.86335 303. RY*( 7) C 19 0.00041 1.45344 304. RY*( 8) C 19 0.00027 1.53897 305. RY*( 9) C 19 0.00020 3.16542 306. RY*( 10) C 19 0.00017 4.23795 307. RY*( 11) C 19 0.00007 2.07171 308. RY*( 12) C 19 0.00004 4.00474 309. RY*( 13) C 19 0.00004 3.20675 310. RY*( 14) C 19 0.00002 3.02817 311. RY*( 15) C 19 0.00000 14.98695 312. RY*( 16) C 19 0.00001 2.35931 313. RY*( 17) C 19 0.00000 2.12753 314. RY*( 18) C 19 0.00000 2.70695 315. RY*( 19) C 19 0.00000 2.82865 316. RY*( 20) C 19 0.00000 2.58170 317. RY*( 21) C 19 0.00001 1.55519 318. RY*( 22) C 19 0.00000 2.84508 319. RY*( 1) O 20 0.00448 0.65841 320. RY*( 2) O 20 0.00152 0.72058 321. RY*( 3) O 20 0.00094 1.51532 322. RY*( 4) O 20 0.00073 0.83043 323. RY*( 5) O 20 0.00019 1.77790 324. RY*( 6) O 20 0.00011 2.25299 325. RY*( 7) O 20 0.00008 1.75034 326. RY*( 8) O 20 0.00005 2.07567 327. RY*( 9) O 20 0.00004 1.86081 328. RY*( 10) O 20 0.00003 1.46376 329. RY*( 11) O 20 0.00000 4.90683 330. RY*( 12) O 20 0.00000 4.90360 331. RY*( 13) O 20 0.00000 49.60059 332. RY*( 14) O 20 0.00000 6.58736 333. RY*( 15) O 20 0.00001 1.48975 334. RY*( 16) O 20 0.00000 6.67272 335. RY*( 17) O 20 0.00000 4.89560 336. RY*( 18) O 20 0.00000 6.62105 337. RY*( 19) O 20 0.00001 1.36749 338. RY*( 20) O 20 0.00000 6.45724 339. RY*( 21) O 20 0.00000 1.80934 340. RY*( 22) O 20 0.00000 6.51074 341. RY*( 1) O 21 0.00453 0.65226 342. RY*( 2) O 21 0.00158 0.76638 343. RY*( 3) O 21 0.00113 1.27904 344. RY*( 4) O 21 0.00081 0.67442 345. RY*( 5) O 21 0.00025 1.75202 346. RY*( 6) O 21 0.00011 1.96848 347. RY*( 7) O 21 0.00012 2.22906 348. RY*( 8) O 21 0.00005 1.64053 349. RY*( 9) O 21 0.00006 2.14273 350. RY*( 10) O 21 0.00002 2.11265 351. RY*( 11) O 21 0.00002 1.95103 352. RY*( 12) O 21 0.00000 4.54523 353. RY*( 13) O 21 0.00000 1.52560 354. RY*( 14) O 21 0.00000 6.54061 355. RY*( 15) O 21 0.00000 5.06900 356. RY*( 16) O 21 0.00000 6.46645 357. RY*( 17) O 21 0.00000 1.77772 358. RY*( 18) O 21 0.00000 6.15705 359. RY*( 19) O 21 0.00000 4.79320 360. RY*( 20) O 21 0.00000 6.61417 361. RY*( 21) O 21 0.00000 49.56421 362. RY*( 22) O 21 0.00000 6.50370 363. RY*( 1)Cl 22 0.00217 0.54821 364. RY*( 2)Cl 22 0.00060 0.65278 365. RY*( 3)Cl 22 0.00053 0.63683 366. RY*( 4)Cl 22 0.00029 0.50151 367. RY*( 5)Cl 22 0.00019 0.57591 368. RY*( 6)Cl 22 0.00004 0.57167 369. RY*( 7)Cl 22 0.00004 0.92831 370. RY*( 8)Cl 22 0.00001 1.01792 371. RY*( 9)Cl 22 0.00001 0.81230 372. RY*( 10)Cl 22 0.00001 1.02346 373. RY*( 11)Cl 22 0.00002 0.82203 374. RY*( 12)Cl 22 0.00002 1.18348 375. RY*( 13)Cl 22 0.00000 17.37825 376. RY*( 14)Cl 22 0.00000 4.56012 377. RY*( 15)Cl 22 0.00000 4.69265 378. RY*( 16)Cl 22 0.00000 23.11478 379. RY*( 17)Cl 22 0.00000 23.22765 380. RY*( 18)Cl 22 0.00000 2.41944 381. RY*( 19)Cl 22 0.00000 207.55807 382. RY*( 20)Cl 22 0.00000 2.36321 383. RY*( 21)Cl 22 0.00000 0.86890 384. RY*( 22)Cl 22 0.00000 2.40086 385. RY*( 23)Cl 22 0.00000 4.97176 386. RY*( 24)Cl 22 0.00000 2.26618 387. RY*( 25)Cl 22 0.00000 23.13540 388. RY*( 26)Cl 22 0.00000 2.26669 407. BD*( 1) C 16 - H 17 0.01373 0.46875 408. BD*( 1) C 16 - H 18 0.01602 0.46634 409. BD*( 1) C 16 - C 19 0.08511 0.38306 410. BD*( 1) C 16 -Cl 22 0.24859 -0.02495 412(v),401(r),363(g),268(g) 166(r),400(r),167(r) 411. BD*( 1) C 19 - O 20 0.05614 0.57335 412. BD*( 2) C 19 - O 20 0.40805 0.03248 410(v),300(g),320(g),411(g) 401(r),299(g),342(v) 413. BD*( 1) C 19 - O 21 0.05524 0.57534 ------------------------------- Total Lewis 47.27140 ( 97.9868%) Valence non-Lewis 0.88290 ( 1.8301%) Rydberg non-Lewis 0.08831 ( 0.1830%) ------------------------------- Total unit 2 48.24260 (100.0000%) Charge unit 2 -1.24260 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C9H9Cl1O3(2-)\ESSELMAN\17 -May-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF =(PCM,Solvent=Water) temperature=373\\C9H9O3Cl(-2) SN2 TS para-cresola te and chloroacetate (water, 100)\\-2,1\C\C,1,1.510319037\C,2,1.398813 323,1,121.5240445\C,3,1.390197882,2,122.0379187,1,-178.1737291,0\C,4,1 .420830277,3,121.7461251,2,-0.3035633,0\O,5,1.311105641,4,122.8200916, 3,179.1602526,0\C,5,1.41952656,6,121.5925947,4,179.5050361,0\C,2,1.398 850084,3,116.8085531,4,0.45564558,0\H,8,1.086879905,2,119.1135011,3,17 9.6729709,0\H,7,1.085488502,8,120.0207933,2,179.6174575,0\H,4,1.085170 703,5,118.5616563,6,-0.38416269,0\H,3,1.08697987,4,118.8353052,5,179.9 493362,0\H,1,1.092983818,2,111.5273237,3,-36.43671475,0\H,1,1.09598735 2,2,111.92593,3,83.35120892,0\H,1,1.092411882,2,111.3066792,3,-156.833 442,0\C,6,2.188955566,5,114.681826,4,52.96992339,0\H,16,1.072686756,6, 83.06105644,5,-119.5148455,0\H,16,1.074169378,17,118.949888,6,-79.7796 0796,0\C,16,1.521808063,17,119.7743802,18,166.3226418,0\O,19,1.2573157 97,16,116.3203116,17,5.39575747,0\O,19,1.257505657,16,116.4172167,17,- 174.8081309,0\Cl,16,2.25563641,17,91.29733719,18,-92.37207969,0\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-1034.7368231\RMSD=3.901e-09\Dipole=0 .7350706,-2.7401927,-7.6625696\Quadrupole=13.6083153,6.6607404,-20.269 0557,-4.9958173,-0.2385783,-18.8813412\PG=C01 [X(C9H9Cl1O3)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 17 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 06:43:42 2026.