Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385060/Gau-27857.inp" -scrdir="/scratch/webmo-1704971/385060/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27858. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 1 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 15 A17 16 D16 0 H 14 B19 15 A18 16 D17 0 O 13 B20 14 A19 15 D18 0 H 4 B21 5 A20 6 D19 0 O 2 B22 1 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51506 B2 1.50014 B3 1.39827 B4 1.381 B5 1.39103 B6 1.38862 B7 1.39674 B8 1.08182 B9 1.08304 B10 1.08129 B11 1.39566 B12 1.37255 B13 1.50972 B14 1.5241 B15 1.09142 B16 1.09072 B17 1.09051 B18 1.0943 B19 1.09426 B20 1.19902 B21 1.08185 B22 1.21529 B23 1.08772 B24 1.09299 B25 1.09311 A1 118.92224 A2 118.02871 A3 119.84575 A4 121.24486 A5 118.9525 A6 119.2431 A7 120.52008 A8 119.9684 A9 120.16046 A10 121.33646 A11 119.46564 A12 109.83093 A13 113.26506 A14 110.16295 A15 111.22532 A16 111.15898 A17 111.4593 A18 111.59888 A19 126.43942 A20 120.67721 A21 120.57021 A22 108.70959 A23 110.93231 A24 110.89229 D1 178.96705 D2 179.86432 D3 -0.11956 D4 0.32771 D5 -0.18013 D6 -179.88292 D7 179.92966 D8 179.9239 D9 176.26353 D10 60.91354 D11 179.10691 D12 179.0457 D13 179.66465 D14 -60.21036 D15 59.54505 D16 58.58792 D17 -58.94357 D18 -1.22446 D19 179.56749 D20 179.95533 D21 -179.53437 D22 -59.13009 D23 60.16692 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 1.515061 3 6 0 1.313041 0.000000 2.240563 4 6 0 1.291332 0.022251 3.638489 5 6 0 2.478283 0.020204 4.344403 6 6 0 3.706160 -0.006177 3.691266 7 6 0 3.728828 -0.023851 2.302949 8 6 0 2.542176 -0.020237 1.577476 9 1 0 2.583089 -0.035729 0.496543 10 1 0 4.679696 -0.040719 1.784730 11 1 0 4.624903 -0.006102 4.261442 12 8 0 2.395137 -0.038879 5.736335 13 6 0 2.981641 0.946833 6.490179 14 6 0 2.741705 0.681105 7.956832 15 6 0 3.381897 1.720346 8.869528 16 1 0 3.172648 1.483511 9.914193 17 1 0 4.463844 1.751125 8.734976 18 1 0 2.996795 2.718850 8.660015 19 1 0 1.658629 0.631096 8.104955 20 1 0 3.110997 -0.326206 8.172136 21 8 0 3.584429 1.872238 6.023359 22 1 0 0.341385 0.035849 4.155989 23 8 0 -1.046374 0.000816 2.133151 24 1 0 -1.030206 0.008372 -0.348909 25 1 0 0.523791 0.876235 -0.390486 26 1 0 0.508040 -0.885901 -0.389815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.596959 1.500143 0.000000 4 C 3.860911 2.485353 1.398271 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297852 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416711 2.779780 2.394439 8 C 2.991906 2.543023 1.396735 2.411263 2.767960 9 H 2.630623 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687636 3.397618 3.862822 3.376663 11 H 6.288852 5.378883 3.879745 3.391396 2.148384 12 O 6.216408 4.853591 3.659626 2.371303 1.395664 13 C 7.204797 5.876945 4.662613 3.441530 2.390892 14 C 8.443461 7.034008 5.931334 4.602799 3.681824 15 C 9.647038 8.275567 7.154225 5.883686 4.917698 16 H 10.514643 9.100106 8.033900 6.712607 5.800515 17 H 9.964544 8.667152 7.427745 6.247241 5.120124 18 H 9.558702 8.211170 7.171927 5.949452 5.116254 19 H 8.296965 6.824664 5.908368 4.522712 3.897021 20 H 8.750344 7.355363 6.206659 4.897608 3.895108 21 O 7.254948 6.056250 4.793123 3.790561 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375970 1.215292 2.361859 2.780535 4.160916 24 H 1.087719 2.129737 3.492312 4.614009 5.859762 25 H 1.092989 2.161771 2.883249 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207274 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413124 1.390851 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147642 2.460734 0.000000 11 H 1.081290 2.153825 3.397297 4.283030 2.477559 12 O 2.429436 3.683354 4.161499 5.243162 4.564470 13 C 3.044186 4.362730 5.026232 6.086702 5.099010 14 C 4.426916 5.782541 6.420894 7.496327 6.509354 15 C 5.468128 6.803128 7.543791 8.592366 7.414849 16 H 6.420952 7.778980 8.494681 9.557604 8.407297 17 H 5.394553 6.712805 7.619733 8.637236 7.180752 18 H 5.711168 6.962081 7.607341 8.625609 7.597165 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531538 5.909357 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943039 5.932008 4.777550 22 H 3.396976 3.861618 3.390481 4.292075 4.944661 23 O 5.001436 4.778284 3.631379 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 11 12 13 14 15 11 H 0.000000 12 O 2.673619 0.000000 13 C 2.928424 1.372551 0.000000 14 C 4.204117 2.359893 1.509719 0.000000 15 C 5.075445 3.726320 2.533738 1.524100 0.000000 16 H 6.023420 4.514055 3.471078 2.158895 1.091423 17 H 4.808980 4.059003 2.807654 2.171684 1.090716 18 H 5.424348 4.063861 2.801511 2.170700 1.090508 19 H 4.896672 2.569372 2.111292 1.094301 2.177313 20 H 4.205699 2.555023 2.113372 1.094262 2.179018 21 O 2.777607 2.269177 1.199020 2.422251 2.857405 22 H 4.285021 2.592484 3.639956 4.541398 5.856593 23 O 6.057480 4.982822 6.008623 6.980516 8.242885 24 H 7.296287 6.983223 7.984281 9.146869 10.362291 25 H 6.264030 6.471268 7.306816 8.639152 9.727751 26 H 6.273500 6.465933 7.537369 8.781303 10.039273 16 17 18 19 20 16 H 0.000000 17 H 1.769000 0.000000 18 H 1.769166 1.759074 0.000000 19 H 2.508427 3.085551 2.541161 0.000000 20 H 2.512696 2.542103 3.086006 1.740780 0.000000 21 O 3.931827 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205208 4.891959 23 O 8.974584 8.775545 8.144624 6.586102 7.338939 24 H 11.187997 10.758194 10.233482 8.892999 9.479964 25 H 10.657000 9.978151 9.561515 8.574408 9.025409 26 H 10.903524 10.289028 10.054231 8.705530 8.966362 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 6.330899 2.453361 0.000000 24 H 8.085460 4.709154 2.482124 0.000000 25 H 7.176137 4.627090 3.098471 1.780399 0.000000 26 H 7.628913 4.641308 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600161 -0.365346 0.386448 2 6 0 -3.221522 -0.932395 0.115859 3 6 0 -2.066839 0.012089 -0.042528 4 6 0 -0.799100 -0.532276 -0.269833 5 6 0 0.289916 0.302863 -0.423968 6 6 0 0.153444 1.685714 -0.360212 7 6 0 -1.104396 2.227155 -0.130142 8 6 0 -2.210825 1.399539 0.029021 9 1 0 -3.181708 1.842727 0.205938 10 1 0 -1.220772 3.302518 -0.075047 11 1 0 1.018302 2.323166 -0.482132 12 8 0 1.514942 -0.292310 -0.728860 13 6 0 2.592927 -0.077907 0.093256 14 6 0 3.791020 -0.836478 -0.424813 15 6 0 5.043066 -0.634339 0.420410 16 1 0 5.873742 -1.207918 0.005455 17 1 0 5.333448 0.416568 0.450975 18 1 0 4.880741 -0.959795 1.448484 19 1 0 3.509223 -1.892600 -0.476694 20 1 0 3.951132 -0.527414 -1.462239 21 8 0 2.555824 0.611294 1.073702 22 1 0 -0.683598 -1.606363 -0.328037 23 8 0 -3.053023 -2.132828 0.029232 24 1 0 -5.304188 -1.189239 0.479605 25 1 0 -4.606092 0.224450 1.306627 26 1 0 -4.917348 0.292952 -0.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704460 0.3140813 0.2775347 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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7810102261 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -652.287869690 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18649 -19.12706 -19.11759 -10.31574 -10.26983 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78656 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68916 -0.65231 -0.62759 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50644 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41626 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39181 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33579 -0.29774 -0.27450 -0.26680 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01952 0.02522 0.03222 0.03386 Alpha virt. eigenvalues -- 0.04078 0.04403 0.04689 0.05560 0.06170 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10249 0.10611 0.10831 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12939 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13934 0.14002 0.15032 0.15059 0.16097 Alpha virt. eigenvalues -- 0.16534 0.16676 0.16944 0.17435 0.17549 Alpha virt. eigenvalues -- 0.17860 0.19395 0.19640 0.20281 0.20781 Alpha virt. eigenvalues -- 0.21026 0.21092 0.21363 0.21925 0.21950 Alpha virt. eigenvalues -- 0.22070 0.22859 0.23754 0.23889 0.24084 Alpha virt. eigenvalues -- 0.24593 0.25379 0.25813 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27049 0.27264 0.28275 0.28939 0.29467 Alpha virt. eigenvalues -- 0.29822 0.30154 0.30347 0.31318 0.31516 Alpha virt. eigenvalues -- 0.31920 0.32877 0.33020 0.33512 0.35171 Alpha virt. eigenvalues -- 0.35537 0.37041 0.37318 0.37670 0.38566 Alpha virt. eigenvalues -- 0.39811 0.41049 0.41372 0.42019 0.43339 Alpha virt. eigenvalues -- 0.45377 0.46311 0.46515 0.47412 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49825 0.50512 0.50692 0.51905 Alpha virt. eigenvalues -- 0.52696 0.53540 0.54046 0.54384 0.55474 Alpha virt. eigenvalues -- 0.55943 0.56181 0.57964 0.58413 0.59273 Alpha virt. eigenvalues -- 0.59811 0.60289 0.61793 0.61825 0.62782 Alpha virt. eigenvalues -- 0.63044 0.63544 0.64015 0.65388 0.66508 Alpha virt. eigenvalues -- 0.66632 0.67405 0.68198 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69535 0.69967 0.70397 0.70914 0.72243 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74509 0.74802 0.76301 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78827 0.79884 0.80647 Alpha virt. eigenvalues -- 0.82060 0.82853 0.83724 0.84068 0.84682 Alpha virt. eigenvalues -- 0.85037 0.85989 0.86522 0.88324 0.90461 Alpha virt. eigenvalues -- 0.90846 0.93250 0.94126 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99216 1.00132 1.00907 1.03010 1.03594 Alpha virt. eigenvalues -- 1.03753 1.06194 1.07414 1.09364 1.09853 Alpha virt. eigenvalues -- 1.10864 1.11840 1.12133 1.13303 1.13804 Alpha virt. eigenvalues -- 1.14721 1.14885 1.16147 1.17038 1.17716 Alpha virt. eigenvalues -- 1.18253 1.20145 1.20825 1.21757 1.21954 Alpha virt. eigenvalues -- 1.22380 1.23497 1.26881 1.27399 1.28771 Alpha virt. eigenvalues -- 1.29951 1.30768 1.31897 1.32250 1.33244 Alpha virt. eigenvalues -- 1.33815 1.34585 1.35569 1.36344 1.37472 Alpha virt. eigenvalues -- 1.38278 1.41525 1.44166 1.46165 1.46231 Alpha virt. eigenvalues -- 1.47085 1.49769 1.51035 1.52276 1.56255 Alpha virt. eigenvalues -- 1.57073 1.60776 1.62126 1.64019 1.65092 Alpha virt. eigenvalues -- 1.67616 1.68103 1.69020 1.70619 1.72321 Alpha virt. eigenvalues -- 1.72597 1.73475 1.74645 1.76847 1.77393 Alpha virt. eigenvalues -- 1.79952 1.80753 1.82162 1.84921 1.87983 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92836 1.94519 1.96947 Alpha virt. eigenvalues -- 2.00763 2.01065 2.01491 2.04403 2.07478 Alpha virt. eigenvalues -- 2.09631 2.14975 2.15663 2.17363 2.20702 Alpha virt. eigenvalues -- 2.21746 2.23866 2.24944 2.26474 2.29375 Alpha 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0.192365 -1.088846 0.545907 -5.129847 11.354250 -0.263107 6 C -0.030581 -0.075502 -0.571315 -3.849187 -0.263107 9.293597 7 C -0.084356 0.315000 0.047599 0.039629 -0.014142 -0.339400 8 C 0.130880 -0.066190 -0.100120 -2.935331 -0.033096 0.957875 9 H -0.021505 0.021285 -0.104255 0.018655 0.006266 0.025911 10 H 0.002253 -0.003955 0.025330 -0.024242 0.020630 -0.068580 11 H 0.000192 0.002066 0.000690 0.020367 -0.143291 0.494501 12 O -0.003526 -0.007029 0.051479 -0.613832 0.653924 -0.012641 13 C 0.002922 -0.041980 -0.093201 -0.704171 0.053411 0.452947 14 C -0.000437 0.002749 -0.014176 0.187170 -0.117451 -0.098613 15 C 0.000067 -0.001107 -0.007147 -0.039826 -0.027350 0.014093 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000563 17 H 0.000000 0.000005 -0.000025 0.002829 0.002496 -0.004364 18 H 0.000000 -0.000003 -0.000125 -0.001703 -0.001499 0.002911 19 H 0.000003 0.000118 0.002058 0.024407 -0.014336 -0.009670 20 H -0.000000 0.000041 -0.000859 -0.003050 0.000207 0.007601 21 O -0.000152 -0.001157 -0.019745 -0.074799 -0.019751 0.068639 22 H 0.006941 -0.024173 -0.049031 0.433229 -0.065678 0.024996 23 O 0.006225 0.147801 0.040330 -0.011584 0.152932 -0.020636 24 H 0.428260 -0.029172 -0.017574 0.002102 0.001141 -0.000132 25 H 0.386535 -0.018788 -0.010939 0.014256 -0.002774 0.001857 26 H 0.387215 -0.014384 -0.015739 0.009884 -0.003049 0.000332 7 8 9 10 11 12 1 C -0.084356 0.130880 -0.021505 0.002253 0.000192 -0.003526 2 C 0.315000 -0.066190 0.021285 -0.003955 0.002066 -0.007029 3 C 0.047599 -0.100120 -0.104255 0.025330 0.000690 0.051479 4 C 0.039629 -2.935331 0.018655 -0.024242 0.020367 -0.613832 5 C -0.014142 -0.033096 0.006266 0.020630 -0.143291 0.653924 6 C -0.339400 0.957875 0.025911 -0.068580 0.494501 -0.012641 7 C 6.750830 -0.708547 -0.012062 0.404233 -0.051283 -0.060373 8 C -0.708547 9.282896 0.393752 -0.018903 0.029093 -0.024961 9 H -0.012062 0.393752 0.582140 -0.005672 -0.000397 0.000242 10 H 0.404233 -0.018903 -0.005672 0.583585 -0.005625 -0.000605 11 H -0.051283 0.029093 -0.000397 -0.005625 0.561717 -0.001999 12 O -0.060373 -0.024961 0.000242 -0.000605 -0.001999 8.350253 13 C -0.017726 0.110571 0.000053 0.000285 0.001260 0.274711 14 C -0.008912 -0.008692 0.000028 -0.000147 -0.002550 -0.157363 15 C 0.004920 0.002922 0.000001 0.000006 -0.000548 0.000369 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000032 18 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 19 H -0.000979 0.000248 -0.000000 -0.000000 0.000026 0.005291 20 H 0.000455 -0.000094 -0.000000 0.000000 -0.000021 0.003708 21 O -0.000270 0.011007 0.000017 -0.000020 -0.008005 -0.083845 22 H -0.009327 0.024489 -0.000377 0.000106 -0.000257 0.002603 23 O 0.000328 -0.147899 0.000363 0.000015 0.000005 -0.000716 24 H 0.000637 -0.005117 0.000136 -0.000002 -0.000000 0.000000 25 H 0.007187 -0.011849 -0.000852 -0.000002 0.000000 0.000011 26 H 0.013858 -0.013026 -0.000825 -0.000007 0.000000 -0.000003 13 14 15 16 17 18 1 C 0.002922 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.041980 0.002749 -0.001107 0.000004 0.000005 -0.000003 3 C -0.093201 -0.014176 -0.007147 0.000134 -0.000025 -0.000125 4 C -0.704171 0.187170 -0.039826 0.000229 0.002829 -0.001703 5 C 0.053411 -0.117451 -0.027350 0.001737 0.002496 -0.001499 6 C 0.452947 -0.098613 0.014093 -0.000563 -0.004364 0.002911 7 C -0.017726 -0.008912 0.004920 -0.000112 -0.000455 0.000494 8 C 0.110571 -0.008692 0.002922 -0.000014 -0.000023 0.000012 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000285 -0.000147 0.000006 -0.000000 -0.000000 0.000000 11 H 0.001260 -0.002550 -0.000548 -0.000001 0.000020 0.000000 12 O 0.274711 -0.157363 0.000369 -0.000539 -0.000032 0.000118 13 C 5.180116 0.121972 0.019613 0.019795 -0.005283 -0.001587 14 C 0.121972 5.170522 0.228849 -0.040284 -0.048264 -0.054749 15 C 0.019613 0.228849 5.134961 0.393656 0.429855 0.432562 16 H 0.019795 -0.040284 0.393656 0.573757 -0.029541 -0.028613 17 H -0.005283 -0.048264 0.429855 -0.029541 0.551922 -0.027964 18 H -0.001587 -0.054749 0.432562 -0.028613 -0.027964 0.544679 19 H -0.046871 0.430677 -0.039143 -0.004921 0.006791 -0.005255 20 H -0.027223 0.409443 -0.038350 -0.004670 -0.005645 0.006728 21 O 0.428810 0.043992 -0.027078 0.001067 -0.002196 -0.001022 22 H 0.004210 -0.002374 0.000321 -0.000000 0.000000 0.000002 23 O 0.000445 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000098 0.000001 0.000000 0.000000 -0.000000 0.000000 26 H -0.000096 -0.000001 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.000000 -0.000152 0.006941 0.006225 0.428260 2 C 0.000118 0.000041 -0.001157 -0.024173 0.147801 -0.029172 3 C 0.002058 -0.000859 -0.019745 -0.049031 0.040330 -0.017574 4 C 0.024407 -0.003050 -0.074799 0.433229 -0.011584 0.002102 5 C -0.014336 0.000207 -0.019751 -0.065678 0.152932 0.001141 6 C -0.009670 0.007601 0.068639 0.024996 -0.020636 -0.000132 7 C -0.000979 0.000455 -0.000270 -0.009327 0.000328 0.000637 8 C 0.000248 -0.000094 0.011007 0.024489 -0.147899 -0.005117 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000363 0.000136 10 H -0.000000 0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H 0.000026 -0.000021 -0.008005 -0.000257 0.000005 -0.000000 12 O 0.005291 0.003708 -0.083845 0.002603 -0.000716 0.000000 13 C -0.046871 -0.027223 0.428810 0.004210 0.000445 -0.000005 14 C 0.430677 0.409443 0.043992 -0.002374 0.000148 -0.000001 15 C -0.039143 -0.038350 -0.027078 0.000321 0.000016 -0.000000 16 H -0.004921 -0.004670 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006791 -0.005645 -0.002196 0.000000 -0.000000 0.000000 18 H -0.005255 0.006728 -0.001022 0.000002 -0.000000 -0.000000 19 H 0.555877 -0.034296 -0.002309 -0.000001 -0.000002 0.000000 20 H -0.034296 0.559131 -0.001449 0.000025 -0.000000 0.000000 21 O -0.002309 -0.001449 8.086914 -0.000301 0.000004 0.000000 22 H -0.000001 0.000025 -0.000301 0.511420 0.010235 -0.000030 23 O -0.000002 -0.000000 0.000004 0.010235 8.275834 0.003850 24 H 0.000000 0.000000 0.000000 -0.000030 0.003850 0.506639 25 H 0.000000 0.000000 -0.000000 -0.000003 0.002312 -0.021201 26 H 0.000000 -0.000000 0.000000 -0.000007 0.002308 -0.021420 25 26 1 C 0.386535 0.387215 2 C -0.018788 -0.014384 3 C -0.010939 -0.015739 4 C 0.014256 0.009884 5 C -0.002774 -0.003049 6 C 0.001857 0.000332 7 C 0.007187 0.013858 8 C -0.011849 -0.013026 9 H -0.000852 -0.000825 10 H -0.000002 -0.000007 11 H 0.000000 0.000000 12 O 0.000011 -0.000003 13 C 0.000098 -0.000096 14 C 0.000001 -0.000001 15 C 0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 0.000000 22 H -0.000003 -0.000007 23 O 0.002312 0.002308 24 H -0.021201 -0.021420 25 H 0.546090 -0.033594 26 H -0.033594 0.547948 Mulliken charges: 1 1 C -0.526458 2 C 0.501274 3 C 0.776744 4 C 0.445785 5 C -0.061048 6 C -0.000968 7 C -0.277223 8 C -0.869883 9 H 0.097099 10 H 0.091319 11 H 0.104039 12 O -0.375248 13 C 0.266926 14 C -0.041536 15 C -0.481661 16 H 0.118880 17 H 0.129873 18 H 0.135012 19 H 0.132285 20 H 0.128318 21 O -0.398351 22 H 0.132982 23 O -0.462312 24 H 0.151889 25 H 0.141656 26 H 0.140607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092306 2 C 0.501274 3 C 0.776744 4 C 0.578767 5 C -0.061048 6 C 0.103071 7 C -0.185904 8 C -0.772784 12 O -0.375248 13 C 0.266926 14 C 0.219067 15 C -0.097896 21 O -0.398351 23 O -0.462312 Electronic spatial extent (au): = 3934.2360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3589 Y= 2.2329 Z= -1.1761 Tot= 2.5491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3676 YY= -84.1042 ZZ= -86.6257 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6649 YY= -4.0717 ZZ= -6.5932 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9500 YYY= 23.9592 ZZZ= 0.9821 XYY= 25.7880 XXY= 10.5139 XXZ= -8.6526 XZZ= -2.3983 YZZ= -7.6157 YYZ= -1.0470 XYZ= -5.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.4938 YYYY= -756.4922 ZZZZ= -209.7027 XXXY= -97.7140 XXXZ= -67.6495 YYYX= -54.0576 YYYZ= 3.3566 ZZZX= -7.8208 ZZZY= 1.3524 XXYY= -894.8762 XXZZ= -762.7267 YYZZ= -171.1397 XXYZ= -9.9459 YYXZ= -6.0539 ZZXY= 5.7703 N-N= 8.357810102261D+02 E-N=-3.193827055928D+03 KE= 6.496919944494D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186491 29.125816 2 O -19.127061 29.126592 3 O -19.117587 29.126532 4 O -10.315743 15.957938 5 O -10.269825 15.956553 6 O -10.251593 15.955010 7 O -10.198671 15.951333 8 O -10.196640 15.950721 9 O -10.195997 15.954887 10 O -10.195562 15.950753 11 O -10.194444 15.954255 12 O -10.190680 15.950535 13 O -10.179730 15.952964 14 O -10.170915 15.955125 15 O -1.125520 2.522783 16 O -1.052171 2.667390 17 O -1.044578 2.839102 18 O -0.882361 1.567703 19 O -0.807212 1.543150 20 O -0.786556 1.619754 21 O -0.771512 1.630129 22 O -0.744899 1.520635 23 O -0.689156 1.656757 24 O -0.652312 1.534225 25 O -0.627585 1.588650 26 O -0.600736 1.628445 27 O -0.538079 1.842933 28 O -0.527410 1.300420 29 O -0.514948 1.554006 30 O -0.506436 1.528047 31 O -0.494590 1.867089 32 O -0.480552 1.502298 33 O -0.472561 1.501032 34 O -0.455752 1.095265 35 O -0.451923 1.346730 36 O -0.438465 1.650322 37 O -0.434757 1.834095 38 O -0.416260 1.694696 39 O -0.405819 1.228413 40 O -0.400624 1.423120 41 O -0.391805 1.218424 42 O -0.386508 1.458897 43 O -0.380990 1.466872 44 O -0.373501 1.625212 45 O -0.363783 1.657334 46 O -0.362971 1.233670 47 O -0.335788 2.217225 48 O -0.297737 2.319189 49 O -0.274504 1.347349 50 O -0.266796 1.455566 51 O -0.264144 2.290058 52 V -0.073317 1.560693 53 V -0.031976 1.448841 54 V -0.008468 1.812037 55 V -0.005477 0.366952 56 V 0.001046 0.344902 57 V 0.015436 0.346679 58 V 0.019520 1.160196 59 V 0.025220 0.609828 60 V 0.032222 0.319313 61 V 0.033865 0.409948 62 V 0.040785 0.299630 63 V 0.044027 0.334653 64 V 0.046887 0.291364 65 V 0.055600 0.326085 66 V 0.061701 0.290568 67 V 0.065479 0.346950 68 V 0.068364 0.257242 69 V 0.075310 0.273680 70 V 0.081598 0.337594 71 V 0.085062 0.312039 72 V 0.086199 0.362434 73 V 0.090017 0.321490 74 V 0.102495 0.426508 75 V 0.106105 0.364537 76 V 0.108307 0.591732 77 V 0.111259 0.558643 78 V 0.121447 0.403753 79 V 0.129391 0.426915 80 V 0.132041 0.700754 81 V 0.135371 1.106565 82 V 0.139335 0.477585 83 V 0.140017 0.805145 84 V 0.150316 0.616107 85 V 0.150594 0.587432 86 V 0.160970 0.697248 87 V 0.165343 0.592255 88 V 0.166761 0.573234 89 V 0.169441 0.609018 90 V 0.174355 0.786101 91 V 0.175487 0.607083 92 V 0.178605 0.800027 93 V 0.193947 0.780735 94 V 0.196401 0.911307 95 V 0.202814 0.708072 96 V 0.207807 0.684204 97 V 0.210263 0.770681 98 V 0.210922 0.560659 99 V 0.213635 0.862310 100 V 0.219250 0.745627 101 V 0.219496 0.920168 102 V 0.220705 0.776754 103 V 0.228592 0.600331 104 V 0.237541 0.899378 105 V 0.238894 0.826266 106 V 0.240835 0.782273 107 V 0.245932 1.091851 108 V 0.253793 0.924390 109 V 0.258134 0.891858 110 V 0.264673 0.890640 111 V 0.264904 1.406429 112 V 0.270488 0.890769 113 V 0.272639 0.842143 114 V 0.282749 1.103717 115 V 0.289385 1.161588 116 V 0.294670 1.300336 117 V 0.298224 1.194710 118 V 0.301541 1.075077 119 V 0.303473 0.757983 120 V 0.313184 1.164853 121 V 0.315163 0.814802 122 V 0.319205 0.966948 123 V 0.328767 1.055759 124 V 0.330200 0.954355 125 V 0.335122 1.083316 126 V 0.351712 0.854777 127 V 0.355374 1.235425 128 V 0.370414 1.264736 129 V 0.373180 0.979882 130 V 0.376705 0.929165 131 V 0.385660 1.093202 132 V 0.398112 0.942843 133 V 0.410493 1.086239 134 V 0.413718 1.352300 135 V 0.420190 1.228355 136 V 0.433393 1.173856 137 V 0.453769 1.292283 138 V 0.463114 1.618243 139 V 0.465150 1.685512 140 V 0.474123 1.374736 141 V 0.490472 1.330718 142 V 0.495745 1.402387 143 V 0.498245 1.261064 144 V 0.505120 1.364559 145 V 0.506922 1.467175 146 V 0.519049 1.831504 147 V 0.526962 1.396283 148 V 0.535399 1.498836 149 V 0.540462 1.530665 150 V 0.543845 1.423271 151 V 0.554737 1.485023 152 V 0.559430 1.453758 153 V 0.561808 1.405345 154 V 0.579645 1.542681 155 V 0.584132 1.498770 156 V 0.592728 1.862481 157 V 0.598106 1.589741 158 V 0.602887 1.513990 159 V 0.617929 1.806782 160 V 0.618248 1.549946 161 V 0.627819 1.991158 162 V 0.630439 1.627298 163 V 0.635441 1.794499 164 V 0.640153 1.486022 165 V 0.653881 1.839044 166 V 0.665075 1.985874 167 V 0.666316 1.804895 168 V 0.674048 1.682624 169 V 0.681983 1.634463 170 V 0.682709 1.823141 171 V 0.687667 1.656400 172 V 0.695354 1.881493 173 V 0.699672 1.592857 174 V 0.703972 1.870741 175 V 0.709143 1.885081 176 V 0.722432 1.734883 177 V 0.723673 1.779038 178 V 0.734295 1.920897 179 V 0.745090 1.481700 180 V 0.748021 1.530261 181 V 0.763006 1.905848 182 V 0.766051 1.967622 183 V 0.778697 1.716017 184 V 0.788270 1.719496 185 V 0.798836 1.944594 186 V 0.806466 1.909815 187 V 0.820599 2.106108 188 V 0.828533 1.768809 189 V 0.837238 1.802453 190 V 0.840680 1.635969 191 V 0.846816 1.754375 192 V 0.850369 1.803455 193 V 0.859886 1.785760 194 V 0.865215 1.582085 195 V 0.883242 1.709468 196 V 0.904612 1.677930 197 V 0.908460 1.893383 198 V 0.932496 1.676353 199 V 0.941264 1.612719 200 V 0.947041 1.822368 201 V 0.964453 1.805480 202 V 0.992165 1.650076 203 V 1.001322 2.055310 204 V 1.009072 1.921014 205 V 1.030101 1.834113 206 V 1.035940 1.849153 207 V 1.037525 1.821992 208 V 1.061945 1.795558 209 V 1.074139 1.962900 210 V 1.093639 1.873108 211 V 1.098526 1.973972 212 V 1.108638 2.059285 213 V 1.118404 2.050683 214 V 1.121325 2.004239 215 V 1.133030 2.037027 216 V 1.138036 2.169637 217 V 1.147206 1.994181 218 V 1.148855 2.146753 219 V 1.161467 2.085937 220 V 1.170385 2.012297 221 V 1.177161 2.167419 222 V 1.182533 2.060460 223 V 1.201453 2.162580 224 V 1.208252 2.179507 225 V 1.217569 2.243281 226 V 1.219536 2.160362 227 V 1.223798 2.235617 228 V 1.234972 2.376786 229 V 1.268809 2.379406 230 V 1.273989 2.351451 231 V 1.287707 2.399760 232 V 1.299512 2.379828 233 V 1.307676 2.339118 234 V 1.318972 2.441542 235 V 1.322501 2.321223 236 V 1.332441 2.437068 237 V 1.338146 2.339388 238 V 1.345851 2.432814 239 V 1.355687 2.516596 240 V 1.363437 2.613794 241 V 1.374716 2.386021 242 V 1.382776 2.515581 243 V 1.415250 2.649216 244 V 1.441656 2.099923 245 V 1.461653 2.197646 246 V 1.462310 2.579490 247 V 1.470854 2.772382 248 V 1.497686 2.519282 249 V 1.510354 2.754872 250 V 1.522756 2.888490 251 V 1.562547 2.973669 252 V 1.570734 2.609695 253 V 1.607759 2.573992 254 V 1.621261 2.760197 255 V 1.640188 2.440372 256 V 1.650924 2.681421 257 V 1.676160 2.929653 258 V 1.681029 2.973842 259 V 1.690204 2.810470 260 V 1.706185 2.826666 261 V 1.723207 2.880644 262 V 1.725971 2.723963 263 V 1.734754 2.795341 264 V 1.746454 2.974990 265 V 1.768475 3.179602 266 V 1.773928 3.197307 267 V 1.799520 3.113923 268 V 1.807531 2.793019 269 V 1.821620 2.893777 270 V 1.849209 3.378062 271 V 1.879825 3.473983 272 V 1.909910 2.841455 273 V 1.921481 3.116211 274 V 1.928358 2.896779 275 V 1.945187 3.235162 276 V 1.969475 2.916571 277 V 2.007632 3.166146 278 V 2.010651 3.018785 279 V 2.014910 3.395509 280 V 2.044029 3.098251 281 V 2.074782 3.157536 282 V 2.096314 3.404823 283 V 2.149754 3.526427 284 V 2.156630 3.335532 285 V 2.173632 3.667280 286 V 2.207020 3.658899 287 V 2.217455 3.813658 288 V 2.238663 3.880430 289 V 2.249439 3.611085 290 V 2.264744 4.295507 291 V 2.293752 3.739482 292 V 2.303939 3.880628 293 V 2.316994 3.695074 294 V 2.341777 3.952470 295 V 2.346672 4.250370 296 V 2.368678 3.539020 297 V 2.372634 3.292500 298 V 2.406672 3.835363 299 V 2.426881 4.059969 300 V 2.427918 4.271024 301 V 2.435431 3.264576 302 V 2.483104 3.713173 303 V 2.503238 3.752315 304 V 2.567744 4.084271 305 V 2.575071 4.117728 306 V 2.587934 4.089427 307 V 2.621098 4.775379 308 V 2.630336 4.085838 309 V 2.639487 4.229329 310 V 2.643110 3.931849 311 V 2.653512 4.158861 312 V 2.659200 5.496948 313 V 2.678053 4.415751 314 V 2.687092 4.123709 315 V 2.722083 4.148821 316 V 2.755167 4.213712 317 V 2.763413 4.302543 318 V 2.780762 4.194313 319 V 2.795653 4.310202 320 V 2.805352 5.771079 321 V 2.815260 4.653570 322 V 2.826168 4.772352 323 V 2.851487 6.009046 324 V 2.862197 5.625311 325 V 2.873649 5.416894 326 V 2.912207 6.070738 327 V 2.930937 5.065944 328 V 2.950747 5.257333 329 V 2.954854 6.015884 330 V 2.963072 5.689962 331 V 2.995609 5.904737 332 V 3.041131 5.506970 333 V 3.069476 5.329027 334 V 3.097451 6.007701 335 V 3.118990 5.095032 336 V 3.130310 5.653956 337 V 3.149393 5.715538 338 V 3.182912 5.744420 339 V 3.213178 5.504660 340 V 3.215393 5.068927 341 V 3.229899 5.875399 342 V 3.250609 5.977861 343 V 3.269037 5.380065 344 V 3.272502 6.013603 345 V 3.279336 5.360126 346 V 3.290452 5.374964 347 V 3.298599 5.703301 348 V 3.309775 5.384304 349 V 3.333878 5.384358 350 V 3.340954 5.904822 351 V 3.355564 5.316063 352 V 3.358566 5.325235 353 V 3.363847 5.441097 354 V 3.369454 5.591700 355 V 3.403434 5.626228 356 V 3.409897 5.699861 357 V 3.425341 5.802198 358 V 3.435152 5.451819 359 V 3.455003 6.001233 360 V 3.459525 5.465213 361 V 3.464536 5.466806 362 V 3.472033 5.345106 363 V 3.486154 6.052632 364 V 3.504239 5.677618 365 V 3.517121 6.052747 366 V 3.533913 5.437162 367 V 3.536103 5.473914 368 V 3.561408 5.698726 369 V 3.572738 6.025377 370 V 3.575165 6.097145 371 V 3.598588 5.669725 372 V 3.601598 5.906864 373 V 3.605338 5.746091 374 V 3.615763 5.571736 375 V 3.628610 5.608749 376 V 3.652517 5.824939 377 V 3.655394 6.112990 378 V 3.682894 5.865116 379 V 3.687485 6.339214 380 V 3.699346 6.125027 381 V 3.701739 5.906463 382 V 3.740970 5.974147 383 V 3.759052 5.986806 384 V 3.785680 5.833688 385 V 3.792160 5.816242 386 V 3.797068 6.138821 387 V 3.819625 6.251273 388 V 3.858594 6.203342 389 V 3.906929 6.088399 390 V 3.914905 6.339946 391 V 3.928955 5.998497 392 V 3.976346 6.200448 393 V 3.998248 6.267963 394 V 4.042222 6.226224 395 V 4.060313 6.246602 396 V 4.105269 6.674757 397 V 4.119754 6.424283 398 V 4.191102 6.231370 399 V 4.204325 6.227218 400 V 4.223547 6.305917 401 V 4.227749 6.311908 402 V 4.239013 6.336093 403 V 4.296968 6.606849 404 V 4.362565 7.160289 405 V 4.382599 7.087863 406 V 4.473329 7.018146 407 V 4.528077 7.477343 408 V 4.577663 7.124737 409 V 4.653205 7.349377 410 V 4.801327 7.721109 411 V 4.904335 8.222812 412 V 5.077041 11.815297 413 V 5.087584 11.803792 414 V 5.150219 11.034365 415 V 5.281282 11.406963 416 V 5.331363 9.759749 417 V 5.396662 11.765925 418 V 5.488175 11.702502 419 V 5.866960 12.318641 420 V 6.052904 12.283813 421 V 6.114332 12.312320 422 V 6.796179 10.217164 423 V 6.815162 10.210873 424 V 6.867361 10.305430 425 V 6.881698 10.286976 426 V 6.985546 10.432478 427 V 7.005870 10.450958 428 V 7.042605 10.498952 429 V 7.050235 10.459804 430 V 7.175927 10.627918 431 V 7.223894 10.679318 432 V 7.249543 10.691212 433 V 7.262652 10.729464 434 V 7.297551 10.683190 435 V 7.424419 10.884757 436 V 7.515398 11.028679 437 V 23.671548 60.277973 438 V 23.910297 60.310000 439 V 23.936642 60.323673 440 V 23.996953 60.374211 441 V 24.022762 60.388295 442 V 24.038512 60.411844 443 V 24.076098 60.414171 444 V 24.135599 60.471707 445 V 24.154413 60.480861 446 V 24.188160 60.497317 447 V 24.195237 60.483462 448 V 50.008624 123.680306 449 V 50.023219 123.679970 450 V 50.049815 123.678401 Total kinetic energy from orbitals= 6.496919944494D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H12O3 nucleophilic acyl substitution product C1 conformer 1 Storage needed: 610004 in NPA, 812053 in NBO (********** available) GSVD: LWork= 88266 too small for GESVD, short by 138069 words or 138069 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03962 2 C 1 S Val( 2S) 1.11449 -0.27542 3 C 1 S Ryd( 3S) 0.00046 0.81610 4 C 1 S Ryd( 4S) 0.00024 1.06259 5 C 1 S Ryd( 5S) 0.00000 23.23270 6 C 1 px Val( 2p) 1.12391 -0.11730 7 C 1 px Ryd( 4p) 0.00137 0.68967 8 C 1 px Ryd( 3p) 0.00032 0.30621 9 C 1 px Ryd( 5p) 0.00008 2.88345 10 C 1 py Val( 2p) 1.21484 -0.11349 11 C 1 py Ryd( 4p) 0.00231 0.73044 12 C 1 py Ryd( 3p) 0.00010 0.36600 13 C 1 py Ryd( 5p) 0.00002 3.03558 14 C 1 pz Val( 2p) 1.20296 -0.11686 15 C 1 pz Ryd( 4p) 0.00017 0.58511 16 C 1 pz Ryd( 3p) 0.00003 0.26891 17 C 1 pz Ryd( 5p) 0.00003 2.96919 18 C 1 dxy Ryd( 3d) 0.00121 1.71335 19 C 1 dxy Ryd( 4d) 0.00015 3.16689 20 C 1 dxz Ryd( 3d) 0.00038 1.36047 21 C 1 dxz Ryd( 4d) 0.00010 2.84767 22 C 1 dyz Ryd( 3d) 0.00175 1.60791 23 C 1 dyz Ryd( 4d) 0.00005 3.10155 24 C 1 dx2y2 Ryd( 3d) 0.00126 1.64011 25 C 1 dx2y2 Ryd( 4d) 0.00008 3.12849 26 C 1 dz2 Ryd( 3d) 0.00105 1.62432 27 C 1 dz2 Ryd( 4d) 0.00005 3.11079 28 C 2 S Cor( 1S) 1.99929 -10.14363 29 C 2 S Val( 2S) 0.84658 -0.16292 30 C 2 S Ryd( 3S) 0.00403 0.92482 31 C 2 S Ryd( 4S) 0.00014 2.35901 32 C 2 S Ryd( 5S) 0.00003 20.95098 33 C 2 px Val( 2p) 0.99840 -0.06516 34 C 2 px Ryd( 4p) 0.00404 1.43155 35 C 2 px Ryd( 3p) 0.00053 0.55685 36 C 2 px Ryd( 5p) 0.00020 2.42823 37 C 2 py Val( 2p) 0.81767 -0.01342 38 C 2 py Ryd( 4p) 0.01695 1.07315 39 C 2 py Ryd( 3p) 0.00045 0.51547 40 C 2 py Ryd( 5p) 0.00010 2.74135 41 C 2 pz Val( 2p) 0.73831 -0.11904 42 C 2 pz Ryd( 4p) 0.00099 0.73604 43 C 2 pz Ryd( 3p) 0.00042 0.38307 44 C 2 pz Ryd( 5p) 0.00019 2.52030 45 C 2 dxy Ryd( 3d) 0.00197 3.25369 46 C 2 dxy Ryd( 4d) 0.00005 3.26407 47 C 2 dxz Ryd( 4d) 0.00042 2.68767 48 C 2 dxz Ryd( 3d) 0.00007 2.45080 49 C 2 dyz Ryd( 4d) 0.00121 2.90759 50 C 2 dyz Ryd( 3d) 0.00009 2.53378 51 C 2 dx2y2 Ryd( 4d) 0.00097 3.42650 52 C 2 dx2y2 Ryd( 3d) 0.00006 3.26523 53 C 2 dz2 Ryd( 4d) 0.00024 2.91094 54 C 2 dz2 Ryd( 3d) 0.00011 2.69647 55 C 3 S Cor( 1S) 1.99893 -10.05306 56 C 3 S Val( 2S) 0.90809 -0.15881 57 C 3 S Ryd( 3S) 0.00117 1.08479 58 C 3 S Ryd( 4S) 0.00008 4.70707 59 C 3 S Ryd( 5S) 0.00001 18.05551 60 C 3 px Val( 2p) 1.08507 -0.08129 61 C 3 px Ryd( 4p) 0.00542 1.27071 62 C 3 px Ryd( 3p) 0.00022 0.76270 63 C 3 px Ryd( 5p) 0.00015 3.46919 64 C 3 py Val( 2p) 1.09238 -0.07889 65 C 3 py Ryd( 4p) 0.00612 1.32499 66 C 3 py Ryd( 3p) 0.00019 0.67932 67 C 3 py Ryd( 5p) 0.00012 3.51093 68 C 3 pz Val( 2p) 1.03530 -0.12302 69 C 3 pz Ryd( 4p) 0.00082 0.60892 70 C 3 pz Ryd( 3p) 0.00025 0.52103 71 C 3 pz Ryd( 5p) 0.00004 2.70086 72 C 3 dxy Ryd( 3d) 0.00083 2.12851 73 C 3 dxy Ryd( 4d) 0.00078 3.70299 74 C 3 dxz Ryd( 3d) 0.00041 1.20131 75 C 3 dxz Ryd( 4d) 0.00020 3.31932 76 C 3 dyz Ryd( 3d) 0.00029 1.20031 77 C 3 dyz Ryd( 4d) 0.00019 3.30924 78 C 3 dx2y2 Ryd( 3d) 0.00099 1.91683 79 C 3 dx2y2 Ryd( 4d) 0.00064 3.76123 80 C 3 dz2 Ryd( 3d) 0.00117 1.55694 81 C 3 dz2 Ryd( 4d) 0.00006 3.45823 82 C 4 S Cor( 1S) 1.99892 -10.03887 83 C 4 S Val( 2S) 0.94343 -0.16942 84 C 4 S Ryd( 4S) 0.00165 1.23766 85 C 4 S Ryd( 3S) 0.00006 1.05114 86 C 4 S Ryd( 5S) 0.00002 21.44778 87 C 4 px Val( 2p) 1.06087 -0.06493 88 C 4 px Ryd( 4p) 0.00461 1.06107 89 C 4 px Ryd( 3p) 0.00028 0.73433 90 C 4 px Ryd( 5p) 0.00018 3.37049 91 C 4 py Val( 2p) 1.19687 -0.08103 92 C 4 py Ryd( 4p) 0.00633 1.19314 93 C 4 py Ryd( 3p) 0.00027 0.51115 94 C 4 py Ryd( 5p) 0.00009 3.50433 95 C 4 pz Val( 2p) 0.95961 -0.11891 96 C 4 pz Ryd( 4p) 0.00086 0.57163 97 C 4 pz Ryd( 3p) 0.00040 0.38329 98 C 4 pz Ryd( 5p) 0.00003 2.82592 99 C 4 dxy Ryd( 3d) 0.00109 2.15131 100 C 4 dxy Ryd( 4d) 0.00033 3.70255 101 C 4 dxz Ryd( 3d) 0.00035 1.39097 102 C 4 dxz Ryd( 4d) 0.00015 3.25355 103 C 4 dyz Ryd( 3d) 0.00066 1.22641 104 C 4 dyz Ryd( 4d) 0.00005 3.14497 105 C 4 dx2y2 Ryd( 3d) 0.00077 2.12365 106 C 4 dx2y2 Ryd( 4d) 0.00073 3.77027 107 C 4 dz2 Ryd( 3d) 0.00151 1.73536 108 C 4 dz2 Ryd( 4d) 0.00005 3.43799 109 C 5 S Cor( 1S) 1.99869 -10.11777 110 C 5 S Val( 2S) 0.83153 -0.15118 111 C 5 S Ryd( 3S) 0.00094 1.56480 112 C 5 S Ryd( 4S) 0.00019 2.98298 113 C 5 S Ryd( 5S) 0.00002 18.67386 114 C 5 px Val( 2p) 0.81427 -0.05533 115 C 5 px Ryd( 4p) 0.00637 1.29807 116 C 5 px Ryd( 3p) 0.00022 1.19397 117 C 5 px Ryd( 5p) 0.00011 2.83922 118 C 5 py Val( 2p) 1.03344 -0.07163 119 C 5 py Ryd( 4p) 0.00466 1.26144 120 C 5 py Ryd( 3p) 0.00026 1.14848 121 C 5 py Ryd( 5p) 0.00018 2.72629 122 C 5 pz Val( 2p) 1.00181 -0.13180 123 C 5 pz Ryd( 3p) 0.00293 0.65517 124 C 5 pz Ryd( 4p) 0.00017 0.97635 125 C 5 pz Ryd( 5p) 0.00011 2.30227 126 C 5 dxy Ryd( 3d) 0.00096 2.61026 127 C 5 dxy Ryd( 4d) 0.00074 3.58529 128 C 5 dxz Ryd( 3d) 0.00078 1.98035 129 C 5 dxz Ryd( 4d) 0.00032 2.81154 130 C 5 dyz Ryd( 3d) 0.00040 1.88461 131 C 5 dyz Ryd( 4d) 0.00024 2.73862 132 C 5 dx2y2 Ryd( 3d) 0.00098 2.58630 133 C 5 dx2y2 Ryd( 4d) 0.00068 3.55600 134 C 5 dz2 Ryd( 3d) 0.00105 2.25951 135 C 5 dz2 Ryd( 4d) 0.00041 2.91567 136 C 6 S Cor( 1S) 1.99901 -10.04784 137 C 6 S Val( 2S) 0.95270 -0.18294 138 C 6 S Ryd( 3S) 0.00162 1.05259 139 C 6 S Ryd( 4S) 0.00009 1.91810 140 C 6 S Ryd( 5S) 0.00002 20.71572 141 C 6 px Val( 2p) 1.14485 -0.07746 142 C 6 px Ryd( 4p) 0.00497 1.17126 143 C 6 px Ryd( 3p) 0.00021 0.47609 144 C 6 px Ryd( 5p) 0.00010 3.45821 145 C 6 py Val( 2p) 1.10242 -0.07452 146 C 6 py Ryd( 4p) 0.00467 0.97601 147 C 6 py Ryd( 3p) 0.00036 0.53732 148 C 6 py Ryd( 5p) 0.00015 3.40619 149 C 6 pz Val( 2p) 0.97990 -0.12463 150 C 6 pz Ryd( 4p) 0.00107 0.57181 151 C 6 pz Ryd( 3p) 0.00033 0.34934 152 C 6 pz Ryd( 5p) 0.00003 2.80208 153 C 6 dxy Ryd( 3d) 0.00082 2.08458 154 C 6 dxy Ryd( 4d) 0.00072 3.67539 155 C 6 dxz Ryd( 3d) 0.00056 1.31961 156 C 6 dxz Ryd( 4d) 0.00012 3.14415 157 C 6 dyz Ryd( 3d) 0.00044 1.33833 158 C 6 dyz Ryd( 4d) 0.00008 3.15085 159 C 6 dx2y2 Ryd( 3d) 0.00100 2.01323 160 C 6 dx2y2 Ryd( 4d) 0.00036 3.60873 161 C 6 dz2 Ryd( 3d) 0.00145 1.71975 162 C 6 dz2 Ryd( 4d) 0.00006 3.36313 163 C 7 S Cor( 1S) 1.99917 -10.04791 164 C 7 S Val( 2S) 0.94784 -0.18273 165 C 7 S Ryd( 3S) 0.00124 1.53312 166 C 7 S Ryd( 4S) 0.00011 1.77153 167 C 7 S Ryd( 5S) 0.00001 20.07790 168 C 7 px Val( 2p) 1.05584 -0.06629 169 C 7 px Ryd( 4p) 0.00430 0.82227 170 C 7 px Ryd( 3p) 0.00038 0.53406 171 C 7 px Ryd( 5p) 0.00017 3.37907 172 C 7 py Val( 2p) 1.17190 -0.07304 173 C 7 py Ryd( 4p) 0.00671 1.15067 174 C 7 py Ryd( 3p) 0.00025 0.34954 175 C 7 py Ryd( 5p) 0.00006 3.42664 176 C 7 pz Val( 2p) 0.99816 -0.12416 177 C 7 pz Ryd( 4p) 0.00104 0.52511 178 C 7 pz Ryd( 3p) 0.00035 0.31874 179 C 7 pz Ryd( 5p) 0.00003 2.77239 180 C 7 dxy Ryd( 3d) 0.00081 2.05501 181 C 7 dxy Ryd( 4d) 0.00039 3.56501 182 C 7 dxz Ryd( 3d) 0.00034 1.46785 183 C 7 dxz Ryd( 4d) 0.00015 3.13950 184 C 7 dyz Ryd( 3d) 0.00037 1.28536 185 C 7 dyz Ryd( 4d) 0.00007 3.02105 186 C 7 dx2y2 Ryd( 3d) 0.00069 2.15337 187 C 7 dx2y2 Ryd( 4d) 0.00083 3.61355 188 C 7 dz2 Ryd( 3d) 0.00129 1.76142 189 C 7 dz2 Ryd( 4d) 0.00007 3.31740 190 C 8 S Cor( 1S) 1.99908 -10.04595 191 C 8 S Val( 2S) 0.93952 -0.17580 192 C 8 S Ryd( 3S) 0.00106 1.16354 193 C 8 S Ryd( 4S) 0.00010 1.42667 194 C 8 S Ryd( 5S) 0.00001 21.12014 195 C 8 px Val( 2p) 1.15426 -0.07653 196 C 8 px Ryd( 4p) 0.00497 1.12696 197 C 8 px Ryd( 3p) 0.00034 0.50177 198 C 8 px Ryd( 5p) 0.00008 3.44914 199 C 8 py Val( 2p) 1.07916 -0.06391 200 C 8 py Ryd( 4p) 0.00400 0.92695 201 C 8 py Ryd( 3p) 0.00047 0.69979 202 C 8 py Ryd( 5p) 0.00019 3.38191 203 C 8 pz Val( 2p) 0.99084 -0.12576 204 C 8 pz Ryd( 4p) 0.00126 0.52595 205 C 8 pz Ryd( 3p) 0.00044 0.33426 206 C 8 pz Ryd( 5p) 0.00003 2.80734 207 C 8 dxy Ryd( 3d) 0.00063 2.21543 208 C 8 dxy Ryd( 4d) 0.00052 3.60458 209 C 8 dxz Ryd( 3d) 0.00042 1.41341 210 C 8 dxz Ryd( 4d) 0.00011 2.96474 211 C 8 dyz Ryd( 3d) 0.00028 1.47454 212 C 8 dyz Ryd( 4d) 0.00011 3.03677 213 C 8 dx2y2 Ryd( 3d) 0.00079 2.10651 214 C 8 dx2y2 Ryd( 4d) 0.00063 3.56733 215 C 8 dz2 Ryd( 3d) 0.00130 1.80535 216 C 8 dz2 Ryd( 4d) 0.00010 3.24854 217 H 9 S Val( 1S) 0.78869 0.03316 218 H 9 S Ryd( 2S) 0.00052 1.21167 219 H 9 S Ryd( 3S) 0.00016 1.79773 220 H 9 px Ryd( 2p) 0.00033 2.85165 221 H 9 py Ryd( 2p) 0.00013 2.64339 222 H 9 pz Ryd( 2p) 0.00022 1.94422 223 H 10 S Val( 1S) 0.78771 0.03409 224 H 10 S Ryd( 2S) 0.00058 1.08954 225 H 10 S Ryd( 3S) 0.00015 1.98969 226 H 10 px Ryd( 2p) 0.00006 2.55655 227 H 10 py Ryd( 2p) 0.00040 2.88436 228 H 10 pz Ryd( 2p) 0.00020 1.92600 229 H 11 S Val( 1S) 0.77497 0.03745 230 H 11 S Ryd( 2S) 0.00065 1.31299 231 H 11 S Ryd( 3S) 0.00016 1.72515 232 H 11 px Ryd( 2p) 0.00030 2.80411 233 H 11 py Ryd( 2p) 0.00017 2.72158 234 H 11 pz Ryd( 2p) 0.00020 1.98103 235 O 12 S Cor( 1S) 1.99968 -18.97921 236 O 12 S Val( 2S) 1.60305 -0.89810 237 O 12 S Ryd( 4S) 0.00057 2.21211 238 O 12 S Ryd( 3S) 0.00009 1.22141 239 O 12 S Ryd( 5S) 0.00000 49.42405 240 O 12 px Val( 2p) 1.41685 -0.34047 241 O 12 px Ryd( 3p) 0.00274 0.97893 242 O 12 px Ryd( 4p) 0.00057 1.33919 243 O 12 px Ryd( 5p) 0.00008 4.94390 244 O 12 py Val( 2p) 1.78538 -0.35009 245 O 12 py Ryd( 3p) 0.00514 0.56714 246 O 12 py Ryd( 4p) 0.00052 1.02298 247 O 12 py Ryd( 5p) 0.00004 5.07664 248 O 12 pz Val( 2p) 1.73505 -0.35693 249 O 12 pz Ryd( 3p) 0.00267 0.49314 250 O 12 pz Ryd( 4p) 0.00069 0.93399 251 O 12 pz Ryd( 5p) 0.00008 5.06450 252 O 12 dxy Ryd( 3d) 0.00177 1.95419 253 O 12 dxy Ryd( 4d) 0.00005 6.96569 254 O 12 dxz Ryd( 3d) 0.00303 2.07138 255 O 12 dxz Ryd( 4d) 0.00006 7.05693 256 O 12 dyz Ryd( 3d) 0.00283 1.71101 257 O 12 dyz Ryd( 4d) 0.00002 6.85738 258 O 12 dx2y2 Ryd( 3d) 0.00159 1.99253 259 O 12 dx2y2 Ryd( 4d) 0.00007 7.00359 260 O 12 dz2 Ryd( 3d) 0.00297 1.74670 261 O 12 dz2 Ryd( 4d) 0.00004 6.89542 262 C 13 S Cor( 1S) 1.99936 -10.19978 263 C 13 S Val( 2S) 0.78199 -0.15999 264 C 13 S Ryd( 3S) 0.00401 0.80925 265 C 13 S Ryd( 4S) 0.00012 3.29687 266 C 13 S Ryd( 5S) 0.00004 20.02276 267 C 13 px Val( 2p) 0.82651 -0.06493 268 C 13 px Ryd( 4p) 0.00481 1.37682 269 C 13 px Ryd( 3p) 0.00044 0.56147 270 C 13 px Ryd( 5p) 0.00015 2.42214 271 C 13 py Val( 2p) 0.78516 -0.09972 272 C 13 py Ryd( 4p) 0.00759 0.98354 273 C 13 py Ryd( 3p) 0.00035 0.45796 274 C 13 py Ryd( 5p) 0.00021 2.45630 275 C 13 pz Val( 2p) 0.73698 -0.04517 276 C 13 pz Ryd( 4p) 0.01423 1.00911 277 C 13 pz Ryd( 3p) 0.00030 0.42614 278 C 13 pz Ryd( 5p) 0.00018 2.61397 279 C 13 dxy Ryd( 4d) 0.00127 2.81333 280 C 13 dxy Ryd( 3d) 0.00011 2.81031 281 C 13 dxz Ryd( 4d) 0.00195 3.15630 282 C 13 dxz Ryd( 3d) 0.00006 3.00098 283 C 13 dyz Ryd( 4d) 0.00087 3.05936 284 C 13 dyz Ryd( 3d) 0.00013 2.88136 285 C 13 dx2y2 Ryd( 3d) 0.00098 2.87886 286 C 13 dx2y2 Ryd( 4d) 0.00008 2.94977 287 C 13 dz2 Ryd( 4d) 0.00168 3.00858 288 C 13 dz2 Ryd( 3d) 0.00007 2.88361 289 C 14 S Cor( 1S) 1.99921 -10.05805 290 C 14 S Val( 2S) 1.05444 -0.26333 291 C 14 S Ryd( 3S) 0.00151 1.05119 292 C 14 S Ryd( 4S) 0.00025 1.06934 293 C 14 S Ryd( 5S) 0.00000 23.01750 294 C 14 px Val( 2p) 1.06247 -0.11407 295 C 14 px Ryd( 4p) 0.00227 0.74705 296 C 14 px Ryd( 3p) 0.00035 0.63425 297 C 14 px Ryd( 5p) 0.00017 2.81777 298 C 14 py Val( 2p) 1.17971 -0.11842 299 C 14 py Ryd( 4p) 0.00142 0.62530 300 C 14 py Ryd( 3p) 0.00014 0.43172 301 C 14 py Ryd( 5p) 0.00006 2.96560 302 C 14 pz Val( 2p) 1.16757 -0.11737 303 C 14 pz Ryd( 4p) 0.00180 0.64402 304 C 14 pz Ryd( 3p) 0.00013 0.49501 305 C 14 pz Ryd( 5p) 0.00008 2.92422 306 C 14 dxy Ryd( 3d) 0.00162 1.58324 307 C 14 dxy Ryd( 4d) 0.00015 3.15932 308 C 14 dxz Ryd( 3d) 0.00104 1.65826 309 C 14 dxz Ryd( 4d) 0.00012 3.24413 310 C 14 dyz Ryd( 3d) 0.00074 1.51756 311 C 14 dyz Ryd( 4d) 0.00009 3.12384 312 C 14 dx2y2 Ryd( 3d) 0.00097 1.56774 313 C 14 dx2y2 Ryd( 4d) 0.00016 3.25204 314 C 14 dz2 Ryd( 3d) 0.00152 1.55395 315 C 14 dz2 Ryd( 4d) 0.00017 3.28561 316 C 15 S Cor( 1S) 1.99937 -10.03048 317 C 15 S Val( 2S) 1.08704 -0.25894 318 C 15 S Ryd( 3S) 0.00101 0.73218 319 C 15 S Ryd( 4S) 0.00018 0.96293 320 C 15 S Ryd( 5S) 0.00000 23.13442 321 C 15 px Val( 2p) 1.10001 -0.09644 322 C 15 px Ryd( 4p) 0.00170 0.59467 323 C 15 px Ryd( 3p) 0.00023 0.23705 324 C 15 px Ryd( 5p) 0.00009 3.20044 325 C 15 py Val( 2p) 1.21000 -0.09830 326 C 15 py Ryd( 4p) 0.00158 0.56039 327 C 15 py Ryd( 3p) 0.00008 0.21987 328 C 15 py Ryd( 5p) 0.00002 3.20492 329 C 15 pz Val( 2p) 1.16401 -0.09583 330 C 15 pz Ryd( 4p) 0.00141 0.53351 331 C 15 pz Ryd( 3p) 0.00014 0.22181 332 C 15 pz Ryd( 5p) 0.00006 3.18958 333 C 15 dxy Ryd( 3d) 0.00079 1.78764 334 C 15 dxy Ryd( 4d) 0.00006 2.81388 335 C 15 dxz Ryd( 3d) 0.00096 1.90205 336 C 15 dxz Ryd( 4d) 0.00004 2.92290 337 C 15 dyz Ryd( 3d) 0.00068 1.69736 338 C 15 dyz Ryd( 4d) 0.00008 2.71271 339 C 15 dx2y2 Ryd( 3d) 0.00111 1.87053 340 C 15 dx2y2 Ryd( 4d) 0.00004 2.92184 341 C 15 dz2 Ryd( 3d) 0.00114 1.84727 342 C 15 dz2 Ryd( 4d) 0.00006 2.88485 343 H 16 S Val( 1S) 0.79788 0.02686 344 H 16 S Ryd( 2S) 0.00063 0.62185 345 H 16 S Ryd( 3S) 0.00010 2.13603 346 H 16 px Ryd( 2p) 0.00021 2.51927 347 H 16 py Ryd( 2p) 0.00013 2.18175 348 H 16 pz Ryd( 2p) 0.00011 2.10812 349 H 17 S Val( 1S) 0.79202 0.03410 350 H 17 S Ryd( 2S) 0.00084 0.70182 351 H 17 S Ryd( 3S) 0.00011 2.10151 352 H 17 px Ryd( 2p) 0.00014 2.10918 353 H 17 py Ryd( 2p) 0.00023 2.74710 354 H 17 pz Ryd( 2p) 0.00012 1.98284 355 H 18 S Val( 1S) 0.78952 0.03628 356 H 18 S Ryd( 2S) 0.00083 0.71070 357 H 18 S Ryd( 3S) 0.00011 2.09583 358 H 18 px Ryd( 2p) 0.00013 2.05909 359 H 18 py Ryd( 2p) 0.00012 2.03365 360 H 18 pz Ryd( 2p) 0.00024 2.74851 361 H 19 S Val( 1S) 0.77088 0.01863 362 H 19 S Ryd( 2S) 0.00102 0.80507 363 H 19 S Ryd( 3S) 0.00016 2.03928 364 H 19 px Ryd( 2p) 0.00016 2.15826 365 H 19 py Ryd( 2p) 0.00023 2.80119 366 H 19 pz Ryd( 2p) 0.00013 2.06866 367 H 20 S Val( 1S) 0.77295 0.01749 368 H 20 S Ryd( 2S) 0.00103 0.82647 369 H 20 S Ryd( 3S) 0.00016 2.02556 370 H 20 px Ryd( 2p) 0.00014 2.16059 371 H 20 py Ryd( 2p) 0.00012 2.07829 372 H 20 pz Ryd( 2p) 0.00026 2.78697 373 O 21 S Cor( 1S) 1.99973 -18.85212 374 O 21 S Val( 2S) 1.69683 -0.90886 375 O 21 S Ryd( 4S) 0.00052 1.81124 376 O 21 S Ryd( 3S) 0.00017 1.27565 377 O 21 S Ryd( 5S) 0.00000 49.52659 378 O 21 px Val( 2p) 1.80455 -0.27506 379 O 21 px Ryd( 3p) 0.00219 0.74579 380 O 21 px Ryd( 4p) 0.00018 1.15624 381 O 21 px Ryd( 5p) 0.00001 5.14644 382 O 21 py Val( 2p) 1.50794 -0.28601 383 O 21 py Ryd( 3p) 0.00095 0.59129 384 O 21 py Ryd( 4p) 0.00011 1.15231 385 O 21 py Ryd( 5p) 0.00004 5.17634 386 O 21 pz Val( 2p) 1.54855 -0.30431 387 O 21 pz Ryd( 3p) 0.00065 0.60174 388 O 21 pz Ryd( 4p) 0.00012 1.23370 389 O 21 pz Ryd( 5p) 0.00007 5.35238 390 O 21 dxy Ryd( 3d) 0.00208 1.61946 391 O 21 dxy Ryd( 4d) 0.00003 6.83720 392 O 21 dxz Ryd( 3d) 0.00435 1.71689 393 O 21 dxz Ryd( 4d) 0.00005 6.91982 394 O 21 dyz Ryd( 3d) 0.00718 1.99377 395 O 21 dyz Ryd( 4d) 0.00002 6.98542 396 O 21 dx2y2 Ryd( 3d) 0.00224 1.61715 397 O 21 dx2y2 Ryd( 4d) 0.00002 6.82044 398 O 21 dz2 Ryd( 3d) 0.00679 1.76742 399 O 21 dz2 Ryd( 4d) 0.00003 6.92291 400 H 22 S Val( 1S) 0.75457 0.05362 401 H 22 S Ryd( 2S) 0.00132 1.39238 402 H 22 S Ryd( 3S) 0.00016 1.62824 403 H 22 px Ryd( 2p) 0.00009 2.64046 404 H 22 py Ryd( 2p) 0.00040 2.94368 405 H 22 pz Ryd( 2p) 0.00019 1.99482 406 O 23 S Cor( 1S) 1.99976 -18.84937 407 O 23 S Val( 2S) 1.69335 -0.89287 408 O 23 S Ryd( 4S) 0.00057 1.87240 409 O 23 S Ryd( 3S) 0.00012 1.28345 410 O 23 S Ryd( 5S) 0.00000 49.49309 411 O 23 px Val( 2p) 1.86536 -0.26785 412 O 23 px Ryd( 3p) 0.00506 0.80052 413 O 23 px Ryd( 4p) 0.00008 1.09687 414 O 23 px Ryd( 5p) 0.00001 5.13039 415 O 23 py Val( 2p) 1.59496 -0.30933 416 O 23 py Ryd( 3p) 0.00061 0.65797 417 O 23 py Ryd( 4p) 0.00008 1.32181 418 O 23 py Ryd( 5p) 0.00007 5.46523 419 O 23 pz Val( 2p) 1.38167 -0.25364 420 O 23 pz Ryd( 3p) 0.00104 0.56059 421 O 23 pz Ryd( 4p) 0.00004 0.96311 422 O 23 pz Ryd( 5p) 0.00001 4.97317 423 O 23 dxy Ryd( 3d) 0.00550 1.83556 424 O 23 dxy Ryd( 4d) 0.00009 7.00299 425 O 23 dxz Ryd( 3d) 0.00019 1.51731 426 O 23 dxz Ryd( 4d) 0.00001 6.74600 427 O 23 dyz Ryd( 3d) 0.00532 1.63075 428 O 23 dyz Ryd( 4d) 0.00002 6.87828 429 O 23 dx2y2 Ryd( 3d) 0.00605 2.02426 430 O 23 dx2y2 Ryd( 4d) 0.00002 6.99996 431 O 23 dz2 Ryd( 3d) 0.00205 1.74142 432 O 23 dz2 Ryd( 4d) 0.00001 6.87358 433 H 24 S Val( 1S) 0.76927 0.03648 434 H 24 S Ryd( 2S) 0.00138 0.94407 435 H 24 S Ryd( 3S) 0.00009 1.82938 436 H 24 px Ryd( 2p) 0.00017 2.41602 437 H 24 py Ryd( 2p) 0.00020 2.43734 438 H 24 pz Ryd( 2p) 0.00012 1.90494 439 H 25 S Val( 1S) 0.77781 0.01292 440 H 25 S Ryd( 2S) 0.00085 0.65232 441 H 25 S Ryd( 3S) 0.00009 2.15979 442 H 25 px Ryd( 2p) 0.00013 1.98243 443 H 25 py Ryd( 2p) 0.00014 2.18255 444 H 25 pz Ryd( 2p) 0.00019 2.56798 445 H 26 S Val( 1S) 0.77823 0.01219 446 H 26 S Ryd( 2S) 0.00085 0.65383 447 H 26 S Ryd( 3S) 0.00009 2.15972 448 H 26 px Ryd( 2p) 0.00015 2.08010 449 H 26 py Ryd( 2p) 0.00015 2.24548 450 H 26 pz Ryd( 2p) 0.00017 2.40319 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 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 C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 12 Population inversion found on atom C 13 Population inversion found on atom C 14 Population inversion found on atom C 15 Population inversion found on atom O 21 Population inversion found on atom O 23 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66669 1.99928 4.65620 0.01121 6.66669 C 2 0.56653 1.99929 3.40095 0.03323 5.43347 C 3 -0.13992 1.99893 4.12084 0.02015 6.13992 C 4 -0.18017 1.99892 4.16078 0.02047 6.18017 C 5 0.29753 1.99869 3.68105 0.02273 5.70247 C 6 -0.19812 1.99901 4.17987 0.01924 6.19812 C 7 -0.19256 1.99917 4.17374 0.01966 6.19256 C 8 -0.18071 1.99908 4.16378 0.01785 6.18071 H 9 0.20995 0.00000 0.78869 0.00136 0.79005 H 10 0.21089 0.00000 0.78771 0.00140 0.78911 H 11 0.22356 0.00000 0.77497 0.00148 0.77644 O 12 -0.56564 1.99968 6.54033 0.02563 8.56564 C 13 0.83036 1.99936 3.13064 0.03964 5.16964 C 14 -0.47816 1.99921 4.46418 0.01477 6.47816 C 15 -0.57185 1.99937 4.56106 0.01142 6.57185 H 16 0.20093 0.00000 0.79788 0.00118 0.79907 H 17 0.20653 0.00000 0.79202 0.00145 0.79347 H 18 0.20904 0.00000 0.78952 0.00144 0.79096 H 19 0.22741 0.00000 0.77088 0.00171 0.77259 H 20 0.22534 0.00000 0.77295 0.00171 0.77466 O 21 -0.58539 1.99973 6.55788 0.02779 8.58539 H 22 0.24327 0.00000 0.75457 0.00215 0.75673 O 23 -0.56205 1.99976 6.53534 0.02695 8.56205 H 24 0.22878 0.00000 0.76927 0.00195 0.77122 H 25 0.22079 0.00000 0.77781 0.00140 0.77921 H 26 0.22036 0.00000 0.77823 0.00141 0.77964 ======================================================================= * Total * -0.00000 27.98946 73.68116 0.32938 102.00000 Natural Population -------------------------------------------------------- Core 27.98946 ( 99.9624% of 28) Valence 73.68116 ( 99.5691% of 74) Natural Minimal Basis 101.67062 ( 99.6771% of 102) Natural Rydberg Basis 0.32938 ( 0.3229% of 102) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.55)4p( 0.02) C 3 [core]2S( 0.91)2p( 3.21)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.85)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.22)4p( 0.01) H 9 1S( 0.79) H 10 1S( 0.79) H 11 1S( 0.77) O 12 [core]2S( 1.60)2p( 4.94)3p( 0.01)3d( 0.01) C 13 [core]2S( 0.78)2p( 2.35)4p( 0.03)4d( 0.01) C 14 [core]2S( 1.05)2p( 3.41)3d( 0.01)4p( 0.01) C 15 [core]2S( 1.09)2p( 3.47) H 16 1S( 0.80) H 17 1S( 0.79) H 18 1S( 0.79) H 19 1S( 0.77) H 20 1S( 0.77) O 21 [core]2S( 1.70)2p( 4.86)3d( 0.02) H 22 1S( 0.75) O 23 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 24 1S( 0.77) H 25 1S( 0.78) H 26 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 97.18723 4.81277 14 30 0 7 9 8 0.44 2(2) 1.90 97.18723 4.81277 14 30 0 7 9 8 0.44 3(1) 1.80 97.92202 4.07798 14 28 0 9 3 6 0.44 4(2) 1.80 97.92202 4.07798 14 28 0 9 3 6 0.44 5(1) 1.70 97.92202 4.07798 14 28 0 9 3 6 0.44 6(2) 1.70 97.92202 4.07798 14 28 0 9 3 6 0.44 7(1) 1.60 99.77628 2.22372 14 31 0 6 0 6 0.44 8(2) 1.60 99.83800 2.16200 14 31 0 6 0 6 0.43 9(3) 1.60 99.77628 2.22372 14 31 0 6 0 6 0.44 10(4) 1.60 99.83800 2.16200 14 31 0 6 0 6 0.43 11(1) 1.50 99.83800 2.16200 14 31 0 6 0 6 0.43 12(2) 1.50 99.77628 2.22372 14 31 0 6 0 6 0.44 13(3) 1.50 99.83800 2.16200 14 31 0 6 0 6 0.43 14(1) 1.60 99.83800 2.16200 14 31 0 6 0 6 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 27.98946 ( 99.962% of 28) Valence Lewis 71.84854 ( 97.093% of 74) ================== ============================ Total Lewis 99.83800 ( 97.880% of 102) ----------------------------------------------------- Valence non-Lewis 1.96095 ( 1.923% of 102) Rydberg non-Lewis 0.20105 ( 0.197% of 102) ================== ============================ Total non-Lewis 2.16200 ( 2.120% of 102) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98918) BD ( 1) C 1 - C 2 ( 50.92%) 0.7136* C 1 s( 28.23%)p 2.54( 71.63%)d 0.00( 0.14%) 0.0002 0.5312 0.0091 -0.0024 0.0004 0.7762 -0.0010 -0.0133 -0.0005 -0.3009 0.0119 0.0024 0.0003 -0.1514 0.0007 0.0025 0.0001 -0.0211 0.0010 -0.0105 0.0003 0.0039 -0.0001 0.0244 -0.0017 -0.0155 -0.0003 ( 49.08%) 0.7006* C 2 s( 34.38%)p 1.91( 65.59%)d 0.00( 0.03%) -0.0001 0.5861 0.0155 -0.0024 0.0001 -0.7454 0.0012 0.0059 0.0067 0.2803 0.0215 -0.0102 -0.0001 0.1450 0.0006 -0.0016 -0.0012 -0.0121 0.0031 -0.0038 0.0011 0.0019 -0.0006 0.0110 -0.0027 -0.0038 0.0012 2. (1.98872) BD ( 1) C 1 - H 24 ( 61.43%) 0.7838* C 1 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) 0.0000 -0.4959 0.0047 -0.0017 -0.0003 0.5742 -0.0053 0.0074 -0.0003 0.6460 0.0135 0.0016 -0.0003 -0.0773 0.0016 -0.0013 0.0000 -0.0203 -0.0063 0.0031 -0.0002 0.0024 0.0009 0.0041 0.0029 0.0150 0.0019 ( 38.57%) 0.6210* H 24 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0004 -0.0092 -0.0125 0.0011 3. (1.97263) BD ( 1) C 1 - H 25 ( 60.74%) 0.7794* C 1 s( 23.58%)p 3.24( 76.31%)d 0.00( 0.11%) -0.0001 0.4856 -0.0023 0.0011 -0.0003 -0.0068 0.0154 -0.0035 0.0009 0.4669 0.0013 0.0004 -0.0004 0.7381 -0.0020 0.0023 0.0012 0.0013 0.0005 0.0084 -0.0036 0.0260 0.0016 -0.0072 -0.0016 0.0147 0.0043 ( 39.26%) 0.6266* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0009 0.0001 0.0005 -0.0077 -0.0128 4. (1.97230) BD ( 1) C 1 - H 26 ( 60.71%) 0.7792* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) 0.0001 -0.4852 0.0023 -0.0013 0.0003 0.2563 -0.0152 0.0041 -0.0004 -0.5222 -0.0012 -0.0004 0.0003 0.6518 0.0034 0.0009 0.0014 0.0078 0.0005 -0.0033 -0.0057 0.0261 0.0019 0.0101 -0.0000 -0.0127 -0.0011 ( 39.29%) 0.6268* H 26 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0001 -0.0049 0.0086 -0.0112 5. (1.97718) BD ( 1) C 2 - C 3 ( 47.74%) 0.6910* C 2 s( 34.89%)p 1.86( 65.06%)d 0.00( 0.05%) 0.0002 0.5906 0.0116 0.0044 0.0012 0.6325 0.0096 -0.0088 -0.0043 0.4924 0.0063 -0.0079 -0.0009 -0.0885 -0.0014 0.0011 0.0007 0.0195 -0.0036 -0.0012 0.0018 -0.0033 0.0002 0.0046 -0.0006 -0.0042 0.0058 ( 52.26%) 0.7229* C 3 s( 30.64%)p 2.26( 69.30%)d 0.00( 0.06%) -0.0001 0.5535 0.0055 0.0024 -0.0001 -0.6521 -0.0161 0.0045 0.0031 -0.5091 -0.0097 0.0019 0.0021 0.0906 0.0024 -0.0008 -0.0005 0.0172 0.0110 -0.0033 -0.0008 -0.0024 -0.0017 0.0042 0.0028 -0.0110 -0.0025 6. (1.99497) BD ( 1) C 2 - O 23 ( 34.42%) 0.5867* C 2 s( 30.63%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5519 0.0414 0.0026 0.0025 -0.1155 -0.0027 0.0016 0.0030 0.8197 -0.0645 -0.0074 0.0014 0.0561 -0.0028 -0.0007 -0.0004 0.0100 -0.0007 0.0003 -0.0007 -0.0041 0.0009 0.0258 -0.0061 0.0143 -0.0055 ( 65.58%) 0.8098* O 23 s( 42.76%)p 1.33( 56.77%)d 0.01( 0.46%) -0.0000 -0.6539 0.0091 0.0052 0.0001 0.0987 -0.0047 0.0003 -0.0002 -0.7447 0.0151 -0.0008 0.0013 -0.0558 0.0016 -0.0001 0.0001 0.0151 0.0013 0.0004 0.0001 -0.0082 -0.0006 0.0576 0.0035 0.0318 0.0021 7. (1.97246) BD ( 2) C 2 - O 23 ( 32.61%) 0.5710* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0017 0.0002 0.0002 0.0001 0.1733 0.0047 0.0033 0.0026 -0.0440 -0.0015 -0.0009 -0.0006 0.9825 0.0262 0.0192 0.0156 -0.0066 -0.0010 0.0068 0.0022 -0.0354 -0.0049 -0.0003 0.0001 -0.0052 -0.0011 ( 67.39%) 0.8209* O 23 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0019 -0.0001 0.0000 -0.0000 0.1740 -0.0028 0.0006 -0.0005 -0.0488 0.0007 -0.0002 0.0001 0.9814 -0.0158 0.0037 -0.0026 0.0111 0.0001 -0.0068 -0.0001 0.0605 0.0003 0.0017 0.0000 0.0074 0.0000 8. (1.96850) BD ( 1) C 3 - C 4 ( 50.64%) 0.7116* C 3 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) 0.0000 0.5836 -0.0026 -0.0012 0.0006 0.7310 -0.0014 -0.0070 0.0015 -0.3256 0.0189 0.0026 0.0006 -0.1331 0.0006 0.0013 -0.0002 -0.0039 -0.0115 -0.0081 -0.0019 0.0015 0.0016 0.0087 0.0095 -0.0214 0.0002 ( 49.36%) 0.7025* C 4 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) -0.0001 0.5949 0.0142 -0.0009 0.0003 -0.7348 0.0132 0.0092 -0.0006 0.2944 0.0205 -0.0053 0.0023 0.1322 -0.0018 -0.0018 0.0002 -0.0155 -0.0075 -0.0082 -0.0013 0.0039 0.0008 0.0040 0.0087 -0.0248 0.0020 9. (1.97480) BD ( 1) C 3 - C 8 ( 50.93%) 0.7137* C 3 s( 35.19%)p 1.84( 64.72%)d 0.00( 0.09%) -0.0000 0.5932 -0.0093 -0.0014 -0.0005 -0.1111 0.0173 0.0012 0.0013 0.7952 -0.0073 -0.0055 0.0008 0.0467 -0.0032 -0.0002 -0.0002 0.0003 -0.0036 -0.0045 0.0022 0.0018 0.0010 -0.0124 -0.0134 -0.0223 0.0001 ( 49.07%) 0.7005* C 8 s( 35.54%)p 1.81( 64.36%)d 0.00( 0.10%) 0.0000 0.5961 -0.0063 -0.0005 0.0007 0.0550 0.0227 -0.0023 0.0023 -0.7990 0.0123 0.0137 -0.0015 -0.0353 -0.0033 0.0009 -0.0004 -0.0071 -0.0007 -0.0051 0.0030 0.0033 0.0002 -0.0142 -0.0110 -0.0243 0.0037 10. (1.64958) BD ( 2) C 3 - C 8 ( 51.87%) 0.7202* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 -0.0004 -0.0002 -0.0000 0.1641 -0.0007 0.0021 0.0004 -0.0349 -0.0003 -0.0005 -0.0003 0.9857 -0.0017 0.0117 0.0031 0.0013 0.0013 -0.0040 0.0033 0.0077 0.0087 -0.0006 0.0008 0.0012 -0.0002 ( 48.13%) 0.6938* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0003 -0.0007 0.0001 -0.0000 0.1642 0.0019 0.0033 0.0004 -0.0325 -0.0000 -0.0001 -0.0001 0.9855 0.0125 0.0176 0.0028 -0.0024 -0.0008 0.0085 0.0021 -0.0134 -0.0044 0.0011 0.0002 -0.0037 -0.0006 11. (1.97504) BD ( 1) C 4 - C 5 ( 49.65%) 0.7046* C 4 s( 35.17%)p 1.84( 64.70%)d 0.00( 0.13%) 0.0001 0.5929 0.0126 0.0006 0.0014 0.6502 -0.0281 -0.0055 0.0003 0.4632 0.0242 -0.0081 0.0029 -0.0899 0.0065 0.0002 -0.0002 0.0214 0.0101 -0.0072 0.0004 -0.0023 -0.0017 0.0003 0.0042 -0.0252 0.0015 ( 50.35%) 0.7096* C 5 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) -0.0001 0.6180 0.0002 0.0002 0.0006 -0.5940 -0.0214 0.0062 0.0013 -0.5064 0.0219 0.0029 -0.0011 0.0851 0.0011 -0.0019 0.0001 0.0172 -0.0077 -0.0037 -0.0009 -0.0014 0.0023 0.0026 -0.0017 -0.0125 -0.0037 12. (1.65489) BD ( 2) C 4 - C 5 ( 47.90%) 0.6921* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0006 -0.0020 0.0010 0.0001 0.1624 0.0020 0.0023 0.0009 -0.0361 0.0024 -0.0011 -0.0006 0.9856 0.0072 0.0148 0.0035 0.0048 -0.0005 0.0080 0.0028 0.0235 0.0015 0.0003 0.0018 -0.0013 -0.0009 ( 52.10%) 0.7218* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0002 0.0060 0.0066 -0.0027 0.0001 0.1783 0.0226 -0.0034 0.0012 -0.0380 -0.0064 -0.0003 -0.0019 0.9825 0.0147 0.0095 0.0082 -0.0007 -0.0003 -0.0181 -0.0034 -0.0006 0.0052 -0.0018 0.0009 0.0035 0.0001 13. (1.97442) BD ( 1) C 4 - H 22 ( 62.23%) 0.7889* C 4 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) 0.0003 -0.5407 0.0199 -0.0000 0.0016 -0.0953 -0.0052 -0.0013 0.0002 0.8340 0.0061 0.0007 -0.0040 0.0460 0.0007 -0.0004 -0.0004 0.0026 0.0029 0.0025 -0.0014 -0.0018 -0.0010 0.0103 0.0113 0.0140 0.0011 ( 37.77%) 0.6146* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0026 -0.0005 0.0018 -0.0205 -0.0012 14. (1.97663) BD ( 1) C 5 - C 6 ( 50.40%) 0.7099* C 5 s( 38.24%)p 1.61( 61.70%)d 0.00( 0.06%) 0.0000 0.6184 0.0031 -0.0018 -0.0002 -0.0205 -0.0159 0.0003 0.0011 0.7844 -0.0048 -0.0050 -0.0008 0.0305 0.0067 -0.0020 -0.0010 -0.0014 0.0003 -0.0002 -0.0024 0.0012 0.0000 -0.0169 0.0081 -0.0140 -0.0052 ( 49.60%) 0.7043* C 6 s( 34.61%)p 1.89( 65.25%)d 0.00( 0.13%) 0.0000 0.5883 -0.0047 -0.0008 0.0013 0.1150 -0.0317 0.0009 -0.0026 -0.7979 0.0051 0.0123 -0.0012 -0.0371 0.0068 -0.0008 0.0004 0.0014 -0.0043 -0.0035 0.0018 0.0022 0.0005 -0.0219 -0.0095 -0.0265 0.0023 15. (1.98918) BD ( 1) C 5 - O 12 ( 31.49%) 0.5611* C 5 s( 23.36%)p 3.27( 76.50%)d 0.01( 0.13%) 0.0002 -0.4833 0.0103 -0.0020 0.0008 -0.7830 0.0105 0.0014 0.0064 0.3544 -0.0203 0.0013 -0.0037 0.1586 -0.0257 0.0013 -0.0013 0.0180 -0.0136 0.0032 -0.0128 -0.0027 0.0057 -0.0190 0.0055 0.0142 -0.0045 ( 68.51%) 0.8277* O 12 s( 32.73%)p 2.05( 67.09%)d 0.01( 0.17%) 0.0001 -0.5721 -0.0013 -0.0003 0.0001 0.7140 -0.0100 -0.0070 0.0001 -0.3540 0.0011 0.0039 0.0015 -0.1886 -0.0052 0.0045 0.0019 0.0280 0.0024 0.0211 0.0021 -0.0179 0.0001 -0.0104 -0.0011 0.0076 0.0021 16. (1.97463) BD ( 1) C 6 - C 7 ( 50.39%) 0.7098* C 6 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) -0.0001 0.6012 -0.0188 -0.0002 0.0001 -0.7108 -0.0017 0.0100 -0.0003 0.3348 -0.0416 0.0003 -0.0015 0.1337 -0.0015 -0.0016 0.0002 -0.0068 -0.0088 -0.0101 -0.0009 0.0019 0.0012 0.0162 0.0062 -0.0241 0.0024 ( 49.61%) 0.7044* C 7 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) 0.0001 0.5958 -0.0118 -0.0013 -0.0000 0.7347 -0.0324 -0.0101 0.0001 -0.2905 -0.0304 0.0093 -0.0023 -0.1319 0.0046 0.0024 -0.0002 -0.0156 -0.0071 -0.0090 -0.0007 0.0040 0.0006 0.0057 0.0092 -0.0241 0.0030 17. (1.65677) BD ( 2) C 6 - C 7 ( 49.22%) 0.7015* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0063 -0.0051 -0.0023 -0.0008 0.1678 0.0018 -0.0002 0.0001 -0.0262 -0.0008 -0.0000 0.0002 0.9850 0.0106 0.0156 0.0029 -0.0014 0.0013 -0.0170 -0.0059 -0.0086 0.0033 -0.0014 -0.0017 0.0020 0.0036 ( 50.78%) 0.7126* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0010 -0.0024 -0.0014 -0.0007 0.1651 0.0015 0.0006 0.0009 -0.0313 -0.0009 -0.0003 -0.0002 0.9853 0.0173 0.0163 0.0027 -0.0023 -0.0009 0.0072 0.0049 -0.0152 -0.0032 0.0009 0.0005 -0.0044 -0.0008 18. (1.97703) BD ( 1) C 6 - H 11 ( 61.18%) 0.7822* C 6 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.04%) -0.0003 0.5387 0.0187 0.0005 -0.0013 0.6717 0.0116 0.0017 -0.0030 0.4982 0.0021 0.0026 -0.0002 -0.0976 -0.0049 -0.0011 -0.0001 0.0108 0.0116 -0.0052 -0.0000 -0.0017 -0.0016 0.0041 0.0041 -0.0111 -0.0020 ( 38.82%) 0.6231* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0007 -0.0173 -0.0117 0.0015 19. (1.97849) BD ( 1) C 7 - C 8 ( 49.81%) 0.7058* C 7 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) 0.0001 0.5993 -0.0133 0.0001 -0.0003 -0.6489 0.0376 0.0066 0.0003 -0.4554 -0.0222 0.0108 -0.0016 0.0949 -0.0070 -0.0008 0.0000 0.0184 0.0097 -0.0062 0.0002 -0.0016 -0.0019 -0.0025 0.0049 -0.0249 0.0031 ( 50.19%) 0.7084* C 8 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.10%) 0.0000 0.5981 -0.0151 -0.0005 0.0002 0.6229 0.0095 -0.0114 0.0012 0.4932 -0.0429 -0.0027 -0.0007 -0.0873 -0.0031 0.0019 -0.0003 0.0142 0.0104 -0.0083 0.0014 -0.0013 -0.0020 0.0084 0.0022 -0.0239 0.0041 20. (1.97902) BD ( 1) C 7 - H 10 ( 60.60%) 0.7785* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) -0.0004 0.5329 0.0207 0.0010 0.0003 -0.0917 -0.0013 -0.0004 0.0004 0.8394 0.0164 0.0028 -0.0019 0.0426 0.0002 0.0001 -0.0002 -0.0043 -0.0019 0.0001 0.0006 0.0013 0.0011 -0.0145 -0.0107 -0.0075 -0.0039 ( 39.40%) 0.6277* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0010 0.0023 -0.0203 -0.0011 21. (1.97784) BD ( 1) C 8 - H 9 ( 60.53%) 0.7780* C 8 s( 28.53%)p 2.50( 71.43%)d 0.00( 0.04%) 0.0004 -0.5338 -0.0174 -0.0009 0.0009 0.7615 0.0119 -0.0002 -0.0028 -0.3393 0.0007 -0.0024 -0.0003 -0.1382 -0.0018 -0.0000 0.0005 0.0097 0.0085 0.0048 0.0022 -0.0017 -0.0015 -0.0114 -0.0058 0.0088 0.0029 ( 39.47%) 0.6282* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0007 -0.0006 -0.0183 0.0091 0.0034 22. (1.98715) BD ( 1) O 12 - C 13 ( 69.72%) 0.8350* O 12 s( 30.70%)p 2.25( 69.06%)d 0.01( 0.23%) -0.0001 0.5541 0.0021 0.0003 -0.0001 0.6422 -0.0105 -0.0062 -0.0012 0.1303 0.0026 -0.0016 -0.0008 0.5109 -0.0064 -0.0014 -0.0021 0.0141 0.0016 0.0380 0.0018 0.0181 -0.0000 0.0130 0.0007 0.0129 0.0008 ( 30.28%) 0.5503* C 13 s( 26.71%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0001 0.5168 0.0008 0.0004 -0.0014 -0.7186 0.0085 0.0009 -0.0063 -0.0766 0.0181 -0.0003 -0.0022 -0.4561 0.0271 0.0001 -0.0054 0.0093 -0.0007 0.0308 -0.0064 0.0020 -0.0016 0.0183 -0.0065 0.0002 0.0008 23. (1.97826) BD ( 1) C 13 - C 14 ( 49.32%) 0.7023* C 13 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) -0.0002 0.6271 0.0217 0.0017 0.0016 0.6394 0.0209 -0.0084 0.0041 -0.3759 -0.0079 0.0051 -0.0009 -0.2346 0.0023 0.0042 -0.0005 -0.0105 0.0052 -0.0132 0.0013 -0.0002 -0.0027 0.0011 -0.0034 -0.0065 0.0016 ( 50.68%) 0.7119* C 14 s( 25.50%)p 2.92( 74.33%)d 0.01( 0.17%) 0.0003 0.5049 -0.0025 -0.0023 0.0003 -0.6757 0.0098 0.0049 0.0034 0.4394 0.0018 -0.0028 -0.0003 0.3058 0.0050 -0.0008 0.0013 -0.0289 0.0014 -0.0199 0.0003 0.0107 -0.0002 0.0132 -0.0011 -0.0144 0.0013 24. (1.99600) BD ( 1) C 13 - O 21 ( 34.45%) 0.5869* C 13 s( 33.97%)p 1.94( 65.92%)d 0.00( 0.11%) -0.0001 -0.5818 0.0353 0.0021 0.0025 0.0502 0.0021 -0.0020 0.0032 -0.4753 0.0339 0.0045 0.0006 -0.6533 0.0526 0.0061 0.0022 0.0013 -0.0013 0.0041 0.0002 -0.0237 0.0097 0.0112 -0.0011 -0.0150 0.0049 ( 65.55%) 0.8096* O 21 s( 42.35%)p 1.35( 57.09%)d 0.01( 0.56%) -0.0000 -0.6507 -0.0070 0.0066 0.0001 -0.0160 0.0008 -0.0005 0.0001 0.4272 -0.0078 0.0024 -0.0015 0.6229 -0.0102 0.0034 -0.0023 0.0001 0.0003 0.0009 0.0005 -0.0599 -0.0036 0.0215 0.0013 -0.0393 -0.0021 25. (1.99057) BD ( 2) C 13 - O 21 ( 30.32%) 0.5506* C 13 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.17%) -0.0000 0.0025 -0.0041 0.0012 -0.0003 -0.2643 -0.0046 -0.0077 0.0035 -0.7894 -0.0202 -0.0132 0.0146 0.5514 0.0101 0.0090 -0.0085 -0.0033 0.0007 -0.0113 -0.0015 -0.0139 -0.0020 0.0199 0.0012 0.0316 0.0016 ( 69.68%) 0.8348* O 21 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.42%) -0.0000 0.0057 -0.0014 -0.0010 0.0000 -0.2670 0.0017 -0.0015 0.0007 -0.7933 0.0066 -0.0028 0.0016 0.5432 -0.0056 0.0025 -0.0008 0.0089 0.0001 0.0153 -0.0000 0.0229 0.0000 -0.0298 -0.0002 -0.0501 -0.0004 26. (1.98721) BD ( 1) C 14 - C 15 ( 51.67%) 0.7188* C 14 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) -0.0000 0.5462 -0.0248 -0.0019 -0.0001 0.6884 -0.0184 -0.0074 -0.0031 0.1103 0.0075 -0.0017 -0.0000 0.4625 0.0025 -0.0060 -0.0016 0.0056 0.0009 0.0201 0.0018 0.0096 -0.0030 0.0112 0.0019 0.0036 -0.0017 ( 48.33%) 0.6952* C 15 s( 29.06%)p 2.44( 70.85%)d 0.00( 0.09%) 0.0003 0.5385 0.0252 -0.0007 -0.0001 -0.6938 0.0048 0.0134 0.0023 -0.1079 0.0096 0.0014 -0.0010 -0.4636 0.0154 0.0081 -0.0002 0.0044 0.0004 0.0234 -0.0013 0.0044 -0.0012 0.0181 -0.0016 -0.0018 0.0001 27. (1.96302) BD ( 1) C 14 - H 19 ( 61.14%) 0.7819* C 14 s( 22.32%)p 3.48( 77.58%)d 0.00( 0.10%) 0.0002 -0.4723 -0.0122 -0.0028 0.0000 0.2165 0.0064 -0.0016 -0.0029 0.8530 0.0072 0.0057 0.0038 0.0311 -0.0089 0.0009 -0.0016 -0.0194 -0.0004 0.0040 -0.0024 -0.0004 -0.0008 0.0179 0.0057 0.0165 0.0006 ( 38.86%) 0.6234* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0015 0.0001 -0.0061 -0.0149 -0.0021 28. (1.96379) BD ( 1) C 14 - H 20 ( 61.05%) 0.7813* C 14 s( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) 0.0002 -0.4726 -0.0120 -0.0021 0.0001 -0.1427 0.0004 -0.0036 -0.0048 -0.2553 -0.0121 0.0003 -0.0010 0.8305 0.0045 0.0050 0.0019 0.0031 -0.0035 0.0027 0.0021 0.0191 0.0003 0.0051 -0.0003 -0.0239 -0.0049 ( 38.95%) 0.6241* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0016 0.0001 -0.0001 0.0038 -0.0157 29. (1.98757) BD ( 1) C 15 - H 16 ( 60.01%) 0.7747* C 15 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.10%) -0.0001 0.4838 -0.0077 0.0007 0.0002 0.6670 -0.0040 0.0048 -0.0002 -0.4586 -0.0075 -0.0024 -0.0003 -0.3308 -0.0124 -0.0011 -0.0005 -0.0207 -0.0012 -0.0143 -0.0025 0.0147 -0.0023 0.0074 -0.0005 -0.0064 -0.0014 ( 39.99%) 0.6324* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 -0.0133 0.0077 0.0045 30. (1.98872) BD ( 1) C 15 - H 17 ( 60.38%) 0.7771* C 15 s( 23.76%)p 3.20( 76.14%)d 0.00( 0.10%) 0.0000 0.4874 -0.0072 0.0001 -0.0000 0.2339 -0.0085 0.0027 0.0011 0.8403 0.0066 0.0024 0.0007 0.0192 -0.0108 -0.0009 -0.0008 0.0116 0.0011 0.0014 -0.0017 -0.0012 0.0013 -0.0234 -0.0010 -0.0163 0.0001 ( 39.62%) 0.6294* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 -0.0051 -0.0149 -0.0020 31. (1.98859) BD ( 1) C 15 - H 18 ( 60.50%) 0.7778* C 15 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.10%) 0.0000 0.4879 -0.0071 -0.0001 -0.0001 -0.1292 -0.0129 0.0015 0.0005 -0.2655 -0.0076 -0.0025 -0.0012 0.8207 -0.0002 0.0028 0.0006 0.0040 -0.0011 -0.0093 -0.0004 -0.0164 0.0002 -0.0001 -0.0016 0.0240 0.0015 ( 39.50%) 0.6285* H 18 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0010 0.0001 0.0011 0.0036 -0.0154 32. (1.99927) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 33. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99893) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (1.99892) 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 -0.0003 -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 36. (1.99869) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0001 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. (1.99901) CR ( 1) C 6 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 38. (1.99917) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 39. (1.99908) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 40. (1.99968) CR ( 1) O 12 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 41. (1.99936) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 42. (1.99921) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0002 -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 43. (1.99937) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 44. (1.99972) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 45. (1.99975) CR ( 1) O 23 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.94776) LP ( 1) O 12 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.12%) -0.0002 0.6001 -0.0004 0.0004 0.0001 0.0570 0.0002 -0.0004 0.0002 -0.5433 -0.0066 -0.0040 -0.0018 -0.5831 -0.0082 -0.0064 -0.0028 -0.0008 0.0006 0.0036 -0.0000 -0.0280 0.0012 0.0147 -0.0015 -0.0150 0.0013 47. (1.80703) LP ( 2) O 12 s( 0.47%)p99.99( 99.36%)d 0.35( 0.17%) 0.0001 0.0685 -0.0012 -0.0009 -0.0000 0.2672 0.0016 0.0010 0.0003 0.7488 0.0033 0.0007 -0.0002 -0.6012 -0.0014 -0.0028 -0.0005 0.0093 -0.0004 0.0065 0.0002 0.0130 -0.0011 -0.0149 0.0008 -0.0336 0.0015 48. (1.97804) LP ( 1) O 21 s( 57.57%)p 0.73( 42.31%)d 0.00( 0.12%) -0.0005 0.7587 -0.0036 0.0039 0.0001 -0.0326 0.0015 0.0016 -0.0001 0.3782 -0.0004 0.0010 0.0024 0.5282 -0.0003 0.0027 0.0033 0.0016 0.0002 0.0006 0.0001 -0.0283 -0.0004 0.0080 -0.0000 -0.0168 -0.0001 49. (1.83900) LP ( 2) O 21 s( 0.03%)p99.99( 99.63%)d11.80( 0.34%) -0.0001 0.0166 0.0025 0.0022 -0.0000 0.9611 0.0101 -0.0069 0.0003 -0.2007 -0.0016 0.0028 -0.0006 0.1792 0.0008 -0.0018 -0.0002 -0.0319 0.0014 -0.0457 0.0018 0.0033 0.0002 -0.0056 0.0001 -0.0147 0.0009 50. (1.97898) LP ( 1) O 23 s( 57.16%)p 0.75( 42.74%)d 0.00( 0.10%) -0.0004 0.7560 0.0052 0.0031 0.0001 0.0616 -0.0031 -0.0015 0.0008 -0.6495 0.0021 -0.0011 -0.0044 -0.0418 0.0006 0.0002 -0.0003 0.0048 0.0003 0.0011 0.0001 -0.0036 -0.0001 0.0257 0.0001 0.0176 0.0005 51. (1.89260) LP ( 2) O 23 s( 0.04%)p99.99( 99.68%)d 7.66( 0.28%) -0.0000 0.0189 -0.0026 -0.0015 -0.0000 0.9762 0.0186 -0.0036 -0.0003 0.1252 0.0006 -0.0002 -0.0009 -0.1669 -0.0033 0.0005 0.0000 0.0507 -0.0031 0.0043 -0.0002 -0.0084 0.0005 -0.0117 0.0004 -0.0013 0.0001 52. (0.00233) RY*( 1) C 1 s( 7.22%)p12.30( 88.86%)d 0.54( 3.92%) 0.0000 -0.0028 0.2682 0.0171 0.0005 -0.0128 0.2212 0.0514 0.0429 -0.0129 0.9111 0.0516 -0.0440 0.0017 0.0065 -0.0069 -0.0097 -0.0024 -0.1256 0.0443 -0.0134 -0.0007 0.0234 -0.1246 0.0240 0.0672 -0.0094 53. (0.00108) RY*( 2) C 1 s( 18.70%)p 2.91( 54.48%)d 1.43( 26.82%) 0.0000 0.0095 0.0900 0.4227 0.0117 -0.0095 -0.7038 -0.0981 0.0233 0.0033 0.1136 0.0796 0.0631 0.0019 0.1242 0.0214 -0.0028 -0.3193 0.1277 0.0165 -0.0094 0.0759 -0.0312 -0.3270 0.1607 -0.0922 0.0404 54. (0.00054) RY*( 3) C 1 s( 21.52%)p 1.29( 27.73%)d 2.36( 50.75%) 0.0000 0.0120 0.4624 0.0253 -0.0242 -0.0075 -0.4576 0.2022 -0.0748 0.0144 -0.0134 0.0708 -0.0883 0.0020 0.0859 -0.0273 0.0082 0.4086 -0.2735 -0.0477 0.0153 -0.0965 0.0585 0.4548 -0.2043 0.0378 -0.0210 55. (0.00031) RY*( 4) C 1 s( 0.00%)p 1.00( 43.55%)d 1.30( 56.45%) -0.0000 0.0001 0.0020 0.0039 -0.0008 0.0003 0.1013 -0.0097 0.0433 -0.0001 -0.0286 0.0003 -0.0108 0.0034 0.5830 -0.1024 0.2682 0.0089 0.0588 -0.6270 0.0827 -0.0636 0.3234 -0.1136 0.0272 0.1966 -0.0021 56. (0.00019) RY*( 5) C 1 s( 9.06%)p 4.99( 45.17%)d 5.05( 45.77%) -0.0000 0.0014 0.2806 0.1073 0.0178 0.0213 0.2058 0.2279 0.2328 -0.0007 -0.2507 0.4763 0.0416 0.0007 -0.0947 0.0002 -0.0484 0.2696 -0.1459 -0.0022 0.1060 -0.1183 0.0346 -0.4817 0.1197 -0.2473 0.1727 57. (0.00018) RY*( 6) C 1 s( 0.15%)p95.64( 14.27%)d99.99( 85.58%) 0.0000 0.0003 0.0315 0.0220 0.0041 -0.0026 0.0833 0.0026 0.0458 0.0011 -0.0480 0.0872 0.0038 -0.0318 0.3049 -0.1682 0.0383 0.1714 -0.0304 0.1118 -0.4442 0.7429 -0.1838 -0.0165 -0.0779 -0.0135 0.1532 58. (0.00015) RY*( 7) C 1 s( 15.33%)p 3.35( 51.38%)d 2.17( 33.30%) 0.0000 -0.0050 -0.2208 0.3172 -0.0624 -0.0123 0.1496 0.1090 -0.4982 0.0115 0.1177 0.4536 -0.0531 0.0027 -0.0333 -0.0032 0.0866 -0.1006 0.1472 -0.1847 0.0776 0.0324 -0.0400 0.3134 -0.0943 -0.3633 0.1387 59. (0.00006) RY*( 8) C 1 s( 14.32%)p 3.84( 54.95%)d 2.15( 30.73%) 60. (0.00002) RY*( 9) C 1 s( 52.61%)p 0.19( 9.78%)d 0.72( 37.62%) 61. (0.00003) RY*(10) C 1 s( 0.62%)p69.10( 43.00%)d90.61( 56.38%) 62. (0.00000) RY*(11) C 1 s( 0.05%)p99.99( 79.59%)d99.99( 20.37%) 63. (0.00000) RY*(12) C 1 s( 0.21%)p99.99( 97.61%)d10.51( 2.18%) 64. (0.00000) RY*(13) C 1 s( 53.36%)p 0.64( 33.89%)d 0.24( 12.75%) 65. (0.00000) RY*(14) C 1 s( 2.14%)p 0.59( 1.27%)d45.10( 96.59%) 66. (0.00001) RY*(15) C 1 s( 3.21%)p26.97( 86.53%)d 3.20( 10.26%) 67. (0.00000) RY*(16) C 1 s( 0.23%)p45.49( 10.34%)d99.99( 89.44%) 68. (0.00000) RY*(17) C 1 s( 0.39%)p99.99( 96.75%)d 7.36( 2.86%) 69. (0.00000) RY*(18) C 1 s( 0.05%)p99.99( 10.67%)d99.99( 89.28%) 70. (0.00000) RY*(19) C 1 s( 98.76%)p 0.01( 1.14%)d 0.00( 0.10%) 71. (0.00000) RY*(20) C 1 s( 0.66%)p 1.43( 0.95%)d99.99( 98.40%) 72. (0.00000) RY*(21) C 1 s( 0.66%)p64.00( 42.51%)d85.55( 56.82%) 73. (0.00000) RY*(22) C 1 s( 0.79%)p 7.57( 5.99%)d99.99( 93.21%) 74. (0.01599) RY*( 1) C 2 s( 12.15%)p 7.22( 87.72%)d 0.01( 0.13%) -0.0000 0.0482 0.3446 -0.0065 -0.0197 -0.0028 0.2118 0.0064 -0.0080 -0.0548 -0.9068 0.0210 0.0162 -0.0023 -0.0784 -0.0008 0.0022 0.0023 -0.0041 0.0053 -0.0008 0.0005 0.0012 -0.0350 -0.0051 -0.0023 -0.0040 75. (0.00401) RY*( 2) C 2 s( 2.12%)p35.20( 74.58%)d11.00( 23.31%) -0.0000 0.0161 -0.0659 0.1284 -0.0095 -0.0099 -0.8035 -0.1700 0.0203 -0.0093 -0.2202 -0.0719 -0.0183 0.0015 0.1260 0.0283 -0.0046 0.4493 -0.0690 0.0481 0.0140 -0.0727 0.0083 -0.1236 0.0053 0.0093 0.0564 76. (0.00197) RY*( 3) C 2 s( 12.45%)p 3.31( 41.20%)d 3.72( 46.34%) -0.0000 0.0077 0.3492 -0.0481 -0.0148 0.0245 -0.5178 0.3510 -0.0763 -0.0068 0.0042 0.0686 0.0335 -0.0038 0.0707 -0.0564 0.0124 -0.6437 0.0402 -0.0659 -0.0068 0.1130 -0.0009 0.1674 -0.0266 0.0021 -0.0398 77. (0.00141) RY*( 4) C 2 s( 0.00%)p 1.00( 38.56%)d 1.59( 61.44%) -0.0000 0.0002 0.0015 0.0060 0.0014 -0.0072 0.0836 -0.0248 0.0302 0.0020 -0.0269 0.0103 -0.0091 -0.0422 0.5515 -0.1852 0.1894 -0.1417 -0.0407 0.0704 -0.0527 -0.7211 -0.2389 -0.0150 -0.0199 -0.0854 -0.0040 78. (0.00072) RY*( 5) C 2 s( 28.13%)p 1.28( 35.88%)d 1.28( 35.99%) 0.0000 -0.0059 0.5289 0.0258 0.0296 0.0050 0.0475 0.0066 0.0282 -0.0408 0.1944 -0.4917 0.2636 -0.0021 -0.0626 -0.0320 -0.0049 0.3140 0.0010 -0.1128 -0.0012 -0.1347 -0.0224 0.4579 -0.0948 0.0973 0.0421 79. (0.00063) RY*( 6) C 2 s( 0.52%)p39.97( 20.63%)d99.99( 78.85%) -0.0000 -0.0008 0.0706 -0.0134 -0.0007 -0.0005 0.0748 0.0051 0.0188 -0.0041 0.0043 -0.0620 0.0239 -0.0074 0.4263 0.0593 0.1028 0.0567 0.0154 0.7014 0.2650 0.3487 0.1561 0.1903 0.0419 -0.1852 -0.0687 80. (0.00035) RY*( 7) C 2 s( 25.80%)p 1.28( 32.94%)d 1.60( 41.26%) 0.0000 -0.0080 0.4387 -0.2443 0.0763 -0.0049 0.0366 0.3248 -0.3660 0.0029 0.2029 0.1058 -0.1753 0.0009 -0.0078 -0.0516 0.0527 0.2955 0.0522 0.1258 -0.0045 -0.0428 -0.0099 -0.5505 -0.0118 0.0304 -0.0273 81. (0.00025) RY*( 8) C 2 s( 28.47%)p 2.19( 62.32%)d 0.32( 9.21%) 0.0000 -0.0076 0.4895 0.1993 0.0730 0.0009 0.0075 -0.5642 0.3288 -0.0061 0.1857 0.3336 -0.1840 -0.0004 0.0039 0.1113 -0.0683 -0.1321 0.0282 0.0318 0.0678 0.0214 -0.0227 -0.1352 -0.0415 0.0416 0.2134 82. (0.00011) RY*( 9) C 2 s( 13.86%)p 1.95( 27.00%)d 4.27( 59.14%) -0.0000 0.0026 -0.1117 0.0354 0.3533 0.0015 0.0180 0.2424 0.2567 0.0053 -0.0321 -0.1043 0.3589 -0.0003 -0.0318 -0.0379 -0.0422 -0.1088 -0.1655 0.2113 0.1576 -0.0273 -0.0184 -0.2523 -0.0270 0.4338 0.4786 83. (0.00004) RY*(10) C 2 s( 8.53%)p 4.61( 39.30%)d 6.12( 52.17%) 84. (0.00005) RY*(11) C 2 s( 3.34%)p15.71( 52.50%)d13.22( 44.16%) 85. (0.00003) RY*(12) C 2 s( 57.78%)p 0.45( 26.08%)d 0.28( 16.14%) 86. (0.00002) RY*(13) C 2 s( 6.35%)p 8.26( 52.45%)d 6.49( 41.20%) 87. (0.00000) RY*(14) C 2 s( 0.91%)p 9.30( 8.51%)d99.07( 90.58%) 88. (0.00000) RY*(15) C 2 s( 76.46%)p 0.07( 5.43%)d 0.24( 18.11%) 89. (0.00000) RY*(16) C 2 s( 0.47%)p 1.47( 0.69%)d99.99( 98.84%) 90. (0.00000) RY*(17) C 2 s( 0.03%)p99.99( 96.98%)d99.99( 3.00%) 91. (0.00000) RY*(18) C 2 s( 0.23%)p 1.00( 0.23%)d99.99( 99.53%) 92. (0.00000) RY*(19) C 2 s( 0.22%)p99.99( 99.47%)d 1.45( 0.31%) 93. (0.00001) RY*(20) C 2 s( 5.58%)p 2.47( 13.81%)d14.45( 80.61%) 94. (0.00000) RY*(21) C 2 s( 0.61%)p99.99( 74.88%)d40.13( 24.51%) 95. (0.00000) RY*(22) C 2 s( 16.09%)p 0.56( 9.07%)d 4.65( 74.83%) 96. (0.00671) RY*( 1) C 3 s( 1.91%)p47.68( 91.26%)d 3.57( 6.83%) 0.0000 0.0004 0.1366 -0.0219 0.0031 -0.0214 0.4893 -0.0483 0.0454 -0.0050 0.8152 0.0168 0.0002 0.0040 -0.0579 0.0085 -0.0089 0.0781 -0.1985 0.0193 0.0038 -0.0215 0.0374 0.0432 -0.1068 0.0781 -0.0334 97. (0.00505) RY*( 2) C 3 s( 1.73%)p53.23( 92.15%)d 3.53( 6.11%) 0.0000 0.0018 0.1299 -0.0208 0.0032 -0.0022 -0.8073 0.0134 0.0144 0.0239 0.4897 0.0285 -0.0344 0.0011 0.1644 -0.0048 -0.0037 -0.0751 0.1377 -0.0257 0.0249 0.0062 -0.0138 0.1408 -0.1209 0.0247 -0.0006 98. (0.00114) RY*( 3) C 3 s( 56.44%)p 0.18( 9.88%)d 0.60( 33.67%) 0.0000 0.0055 0.7503 -0.0340 -0.0154 0.0054 0.0427 -0.0250 -0.0520 0.0111 -0.2543 0.1392 0.0876 0.0000 -0.0412 0.0101 0.0077 0.0628 -0.1503 -0.0347 0.0213 -0.0432 0.0199 0.5276 -0.1258 0.1077 0.0209 99. (0.00085) RY*( 4) C 3 s( 0.05%)p99.99( 80.08%)d99.99( 19.87%) -0.0000 -0.0015 0.0181 -0.0137 0.0038 -0.0005 -0.1604 -0.0300 -0.0072 -0.0001 0.0418 -0.0171 -0.0100 0.0003 -0.8681 -0.0689 -0.1166 0.0043 0.0301 0.2138 -0.3299 0.0950 0.0933 -0.0060 -0.0332 -0.1029 0.1171 100. (0.00065) RY*( 5) C 3 s( 21.30%)p 0.35( 7.44%)d 3.34( 71.25%) 0.0000 0.0149 0.4442 0.1205 0.0309 -0.0009 0.0705 0.0293 -0.0500 0.0002 0.0336 0.1857 -0.1744 0.0004 0.0023 0.0079 0.0030 -0.5248 0.2348 0.1149 -0.0596 0.0763 -0.0488 -0.4580 0.2935 0.2149 -0.1224 101. (0.00059) RY*( 6) C 3 s( 2.25%)p 9.32( 20.96%)d34.15( 76.80%) 0.0000 -0.0056 0.1489 0.0040 0.0169 -0.0009 -0.1387 -0.1779 0.1917 0.0089 -0.0180 0.2247 -0.2211 -0.0039 0.0905 -0.0915 -0.0747 0.4772 -0.2840 -0.2719 -0.1378 0.2502 0.3296 -0.2858 0.3182 0.0225 0.1095 102. (0.00054) RY*( 7) C 3 s( 0.61%)p22.47( 13.69%)d99.99( 85.70%) 0.0000 -0.0035 0.0567 0.0486 0.0223 0.0011 -0.1177 -0.0673 0.1708 0.0071 0.0029 0.1624 -0.1508 0.0067 -0.0305 0.1954 0.0314 0.2049 -0.2834 0.4356 0.1054 -0.5056 -0.4070 -0.0811 0.2624 -0.1890 -0.0365 103. (0.00026) RY*( 8) C 3 s( 1.20%)p 7.54( 9.09%)d74.46( 89.71%) -0.0000 -0.0035 0.1084 0.0072 -0.0155 0.0019 0.0074 0.0877 -0.0833 -0.0027 0.0011 -0.1503 -0.0409 -0.0015 0.1192 -0.1937 0.0123 0.1330 -0.0429 0.5809 0.3319 0.5986 0.0105 0.0043 0.0102 -0.2581 -0.0689 104. (0.00024) RY*( 9) C 3 s( 7.97%)p 5.45( 43.44%)d 6.10( 48.60%) -0.0000 -0.0038 0.2674 -0.0554 -0.0712 0.0094 -0.0698 0.4657 -0.3076 -0.0112 -0.0293 -0.3320 -0.0532 -0.0014 -0.0124 -0.0260 0.0553 0.1732 -0.2123 -0.1242 -0.0129 -0.2065 -0.0053 -0.4748 -0.3356 -0.1008 0.0665 105. (0.00015) RY*(10) C 3 s( 3.39%)p 5.89( 19.95%)d22.64( 76.66%) -0.0000 -0.0234 0.1531 0.0913 -0.0391 -0.0137 0.0575 -0.3342 -0.0077 -0.0050 0.0442 -0.2202 -0.1818 0.0034 0.0180 -0.0162 0.0111 -0.2987 -0.0261 -0.3155 0.0334 -0.0054 -0.0581 0.0440 0.0650 -0.7342 0.1658 106. (0.00008) RY*(11) C 3 s( 2.59%)p 3.26( 8.44%)d34.34( 88.97%) 107. (0.00008) RY*(12) C 3 s( 0.99%)p86.55( 85.27%)d13.95( 13.74%) 108. (0.00008) RY*(13) C 3 s( 53.71%)p 0.49( 26.46%)d 0.37( 19.83%) 109. (0.00006) RY*(14) C 3 s( 7.01%)p 3.00( 21.05%)d10.26( 71.94%) 110. (0.00004) RY*(15) C 3 s( 27.91%)p 2.14( 59.68%)d 0.44( 12.41%) 111. (0.00005) RY*(16) C 3 s( 5.24%)p12.03( 63.03%)d 6.06( 31.73%) 112. (0.00002) RY*(17) C 3 s( 1.19%)p48.24( 57.38%)d34.83( 41.43%) 113. (0.00001) RY*(18) C 3 s( 0.54%)p99.99( 81.86%)d32.43( 17.60%) 114. (0.00000) RY*(19) C 3 s( 0.01%)p 1.00( 98.89%)d 0.01( 1.11%) 115. (0.00000) RY*(20) C 3 s( 0.74%)p10.71( 7.92%)d99.99( 91.34%) 116. (0.00000) RY*(21) C 3 s( 98.36%)p 0.01( 1.22%)d 0.00( 0.41%) 117. (0.00000) RY*(22) C 3 s( 4.96%)p 0.20( 1.01%)d18.98( 94.04%) 118. (0.00615) RY*( 1) C 4 s( 0.11%)p99.99( 91.89%)d70.93( 8.00%) 0.0000 -0.0203 0.0243 0.0065 0.0089 0.0028 0.1146 -0.0438 0.0449 -0.0225 0.9489 -0.0149 0.0136 -0.0042 0.0151 0.0164 -0.0071 -0.0502 0.1035 0.0283 -0.0339 0.0008 -0.0214 -0.0922 0.2330 0.0394 -0.0043 119. (0.00395) RY*( 2) C 4 s( 0.11%)p99.99( 94.40%)d48.97( 5.49%) 0.0000 -0.0063 0.0327 -0.0038 0.0008 -0.0266 -0.9537 0.0416 0.0647 -0.0155 0.0646 -0.0900 0.0182 0.0046 0.1200 -0.0089 -0.0206 0.0312 -0.0546 0.0577 -0.0264 -0.0234 0.0191 -0.1547 0.1312 0.0642 -0.0281 120. (0.00120) RY*( 3) C 4 s( 62.91%)p 0.12( 7.35%)d 0.47( 29.74%) 0.0000 -0.0015 0.7907 0.0094 -0.0616 0.0076 0.1146 -0.0607 -0.0207 -0.0139 -0.1481 -0.0869 0.0702 -0.0001 -0.1341 -0.0591 -0.0085 -0.0679 0.0280 0.0859 -0.0354 0.0658 -0.0203 -0.4758 0.2278 0.0005 0.0196 121. (0.00085) RY*( 4) C 4 s( 0.53%)p99.99( 82.89%)d31.42( 16.58%) 0.0000 0.0015 0.0613 0.0387 -0.0047 0.0004 0.1482 0.1080 0.0031 0.0006 -0.0643 0.0293 0.0181 -0.0026 0.8674 0.1806 0.0709 -0.0801 0.0040 0.1353 0.0378 -0.3367 0.0920 -0.1093 0.0726 -0.0066 -0.0240 122. (0.00048) RY*( 5) C 4 s( 0.75%)p22.24( 16.72%)d99.99( 82.53%) 0.0000 0.0015 0.0842 0.0107 -0.0177 0.0016 -0.0067 0.1975 -0.1705 -0.0030 0.0387 0.0365 -0.0370 0.0122 -0.1379 0.2705 -0.0507 0.1241 -0.0873 -0.5540 -0.4694 -0.4242 0.1394 -0.0837 -0.0873 0.2109 0.1284 123. (0.00038) RY*( 6) C 4 s( 3.72%)p 6.16( 22.90%)d19.73( 73.38%) 0.0000 -0.0030 0.1112 0.1567 -0.0165 -0.0170 0.0300 -0.0776 -0.3960 -0.0083 0.1025 -0.2056 -0.0656 -0.0027 0.0159 0.0106 0.0867 0.7491 -0.2801 0.2082 0.1675 -0.0554 0.0310 0.0622 -0.0837 -0.0016 -0.0888 124. (0.00036) RY*( 7) C 4 s( 25.07%)p 0.62( 15.54%)d 2.37( 59.38%) 0.0000 -0.0155 0.4989 -0.0391 -0.0063 -0.0011 -0.0980 -0.1036 0.2965 -0.0238 0.1137 -0.1239 0.0388 0.0069 0.0616 -0.1018 -0.0517 -0.0015 0.0606 -0.1195 0.0366 -0.2019 0.0824 0.6206 -0.2621 -0.2640 0.0591 125. (0.00024) RY*( 8) C 4 s( 10.15%)p 5.45( 55.32%)d 3.40( 34.53%) 0.0000 0.0136 0.2302 -0.2193 0.0153 0.0141 -0.0233 0.4507 -0.1314 -0.0013 0.0843 0.5498 -0.0742 -0.0034 -0.0383 -0.1220 0.0280 -0.1163 -0.3604 0.2166 0.0443 0.0753 0.0579 0.2287 -0.0255 0.2693 -0.1361 126. (0.00015) RY*( 9) C 4 s( 0.75%)p69.10( 51.98%)d62.84( 47.27%) 0.0000 -0.0011 0.0138 0.0559 0.0649 -0.0040 0.0356 -0.0008 0.0233 -0.0022 0.0125 0.0605 0.1691 0.0021 0.3520 -0.6012 0.0163 0.2186 -0.0122 -0.2627 -0.3720 0.3275 -0.2770 -0.0245 -0.0893 0.1223 0.0994 127. (0.00015) RY*(10) C 4 s( 1.24%)p26.09( 32.35%)d53.58( 66.42%) 0.0000 0.0229 0.0053 -0.0319 0.1040 0.0046 0.0169 -0.2196 -0.2889 0.0025 -0.0534 -0.3769 0.1145 0.0071 -0.0300 -0.1772 0.0322 -0.2760 0.1593 0.2121 -0.1910 -0.1646 0.0770 0.2505 0.0309 0.5526 -0.2812 128. (0.00011) RY*(11) C 4 s( 13.08%)p 4.32( 56.52%)d 2.32( 30.40%) 0.0000 0.0072 0.0634 0.3555 -0.0175 0.0029 0.0755 0.4094 0.3847 -0.0004 -0.0336 -0.3052 0.1481 -0.0157 0.0174 0.3563 -0.0146 0.0846 -0.0566 -0.0739 0.0387 0.3435 -0.0971 0.1578 0.0875 0.3056 -0.1823 129. (0.00006) RY*(12) C 4 s( 2.72%)p21.30( 57.96%)d14.44( 39.31%) 130. (0.00006) RY*(13) C 4 s( 8.12%)p 8.43( 68.40%)d 2.89( 23.49%) 131. (0.00005) RY*(14) C 4 s( 43.61%)p 0.67( 29.31%)d 0.62( 27.08%) 132. (0.00002) RY*(15) C 4 s( 7.71%)p 7.25( 55.89%)d 4.72( 36.40%) 133. (0.00002) RY*(16) C 4 s( 8.16%)p 3.82( 31.15%)d 7.44( 60.69%) 134. (0.00000) RY*(17) C 4 s( 0.62%)p99.99( 96.26%)d 5.08( 3.12%) 135. (0.00001) RY*(18) C 4 s( 22.06%)p 0.40( 8.74%)d 3.14( 69.20%) 136. (0.00001) RY*(19) C 4 s( 86.76%)p 0.13( 11.07%)d 0.03( 2.17%) 137. (0.00000) RY*(20) C 4 s( 0.40%)p 7.47( 3.00%)d99.99( 96.60%) 138. (0.00001) RY*(21) C 4 s( 0.76%)p10.61( 8.07%)d99.99( 91.17%) 139. (0.00000) RY*(22) C 4 s( 0.80%)p 3.12( 2.50%)d99.99( 96.70%) 140. (0.00601) RY*( 1) C 5 s( 0.33%)p99.99( 93.17%)d19.65( 6.50%) 0.0000 0.0314 0.0476 -0.0011 0.0076 -0.0106 0.8752 -0.0170 0.0080 -0.0097 -0.4027 -0.0105 0.0224 -0.0236 -0.0239 0.0275 0.0223 -0.0581 0.1509 -0.1185 0.0087 0.0273 -0.0361 -0.0386 -0.1260 -0.0522 -0.0513 141. (0.00434) RY*( 2) C 5 s( 0.85%)p99.99( 96.12%)d 3.59( 3.03%) -0.0000 -0.0126 0.0887 0.0004 0.0207 -0.0153 0.3684 0.0004 0.0221 0.0172 0.7637 0.0174 -0.0657 -0.0077 0.4847 0.0250 0.0320 -0.0026 0.0278 0.0227 0.1034 -0.0344 -0.0779 -0.0309 0.0857 0.0517 -0.0101 142. (0.00204) RY*( 3) C 5 s( 22.58%)p 1.97( 44.51%)d 1.46( 32.92%) 0.0000 0.0077 0.4617 0.1122 0.0017 -0.0005 -0.1011 0.1206 0.0666 -0.0103 -0.3768 0.0033 0.0733 -0.0143 0.5028 0.1008 0.0722 0.0367 -0.2214 -0.0410 0.0851 -0.0338 -0.0008 -0.1304 0.1478 0.4195 0.2322 143. (0.00147) RY*( 4) C 5 s( 9.70%)p 5.72( 55.53%)d 3.58( 34.77%) -0.0000 0.0196 0.2884 0.1162 -0.0013 0.0192 0.1580 0.1564 -0.0853 -0.0018 0.2903 -0.0162 -0.1112 -0.0039 -0.6273 0.0828 0.0293 -0.0263 -0.1777 -0.1509 -0.1674 0.0801 0.0962 -0.1581 0.0759 0.3561 0.3024 144. (0.00113) RY*( 5) C 5 s( 0.88%)p22.90( 20.17%)d89.67( 78.95%) 0.0000 0.0020 0.0722 -0.0590 -0.0103 -0.0054 0.0021 -0.1819 0.0884 -0.0183 -0.0101 -0.2835 0.2538 0.0085 -0.0743 -0.0422 -0.0900 -0.4358 0.2132 0.4179 -0.1047 -0.0575 -0.1642 -0.4275 0.3733 -0.0751 0.1027 145. (0.00080) RY*( 6) C 5 s( 19.12%)p 0.35( 6.75%)d 3.88( 74.14%) -0.0000 0.0014 0.4260 -0.0980 0.0069 0.0051 -0.0709 -0.1311 -0.0269 0.0014 0.0355 0.1655 -0.0781 0.0072 -0.0610 0.0572 -0.0517 0.2864 0.4007 0.4401 0.0894 0.0628 0.0078 -0.1054 -0.5091 -0.0247 0.1494 146. (0.00053) RY*( 7) C 5 s( 0.25%)p40.29( 10.12%)d99.99( 89.63%) 0.0000 -0.0006 0.0118 0.0334 0.0355 -0.0013 0.0147 0.1144 0.0213 0.0002 0.0169 0.2855 -0.0202 -0.0010 -0.0060 0.0427 0.0576 -0.3828 -0.1865 0.0769 0.0788 -0.6633 0.3958 -0.1480 -0.2406 -0.1586 0.0359 147. (0.00050) RY*( 8) C 5 s( 8.97%)p 1.46( 13.13%)d 8.68( 77.90%) 0.0000 0.0042 -0.2077 0.2149 0.0192 -0.0040 -0.0473 -0.0882 0.1035 0.0036 0.0006 -0.2536 -0.0062 -0.0018 -0.0826 0.1738 0.0955 0.2521 0.5345 -0.1945 0.2192 -0.4838 0.0333 0.0489 0.1322 0.2735 0.1185 148. (0.00035) RY*( 9) C 5 s( 0.75%)p 9.79( 7.39%)d99.99( 91.86%) -0.0000 -0.0108 0.0790 0.0088 -0.0332 0.0049 -0.1674 -0.0523 0.1227 -0.0086 0.0549 0.0450 0.0248 -0.0069 0.0356 -0.1401 -0.0369 -0.0267 0.1096 -0.5865 -0.0105 0.0287 -0.2169 -0.6260 -0.2725 -0.0695 -0.2070 149. (0.00028) RY*(10) C 5 s( 41.95%)p 0.20( 8.42%)d 1.18( 49.63%) -0.0000 -0.0076 0.5279 -0.3663 -0.0812 0.0051 -0.0233 -0.0488 0.0434 -0.0000 0.0465 -0.1771 0.1763 -0.0090 -0.0188 -0.1190 -0.0126 0.1270 0.1159 -0.2843 -0.2692 -0.2236 0.2193 0.2817 0.2074 -0.2904 -0.0929 150. (0.00013) RY*(11) C 5 s( 9.14%)p 1.84( 16.80%)d 8.10( 74.06%) -0.0000 -0.0020 -0.1223 0.2499 -0.1183 0.0250 0.1088 0.2753 0.0816 -0.0091 -0.0277 0.1124 0.0403 -0.0005 0.0342 -0.1786 -0.1580 0.5859 -0.0657 0.2031 -0.2161 -0.0710 0.2337 -0.3643 0.2597 -0.2070 -0.0485 151. (0.00010) RY*(12) C 5 s( 27.48%)p 1.26( 34.52%)d 1.38( 38.00%) 152. (0.00007) RY*(13) C 5 s( 8.69%)p 6.80( 59.06%)d 3.71( 32.25%) 153. (0.00006) RY*(14) C 5 s( 3.79%)p18.67( 70.72%)d 6.73( 25.49%) 154. (0.00006) RY*(15) C 5 s( 15.61%)p 2.48( 38.75%)d 2.92( 45.65%) 155. (0.00002) RY*(16) C 5 s( 27.33%)p 2.38( 64.94%)d 0.28( 7.72%) 156. (0.00002) RY*(17) C 5 s( 5.12%)p14.39( 73.67%)d 4.14( 21.21%) 157. (0.00002) RY*(18) C 5 s( 1.03%)p36.32( 37.23%)d60.24( 61.75%) 158. (0.00000) RY*(19) C 5 s( 0.36%)p99.99( 89.39%)d28.55( 10.26%) 159. (0.00001) RY*(20) C 5 s( 11.94%)p 2.65( 31.69%)d 4.72( 56.36%) 160. (0.00001) RY*(21) C 5 s( 83.05%)p 0.12( 9.90%)d 0.08( 7.04%) 161. (0.00001) RY*(22) C 5 s( 1.28%)p14.16( 18.13%)d62.94( 80.59%) 162. (0.00540) RY*( 1) C 6 s( 0.07%)p99.99( 87.94%)d99.99( 11.99%) -0.0000 0.0198 -0.0118 -0.0105 -0.0095 -0.0209 0.7801 0.0076 0.0041 -0.0184 0.4888 -0.1197 0.0617 0.0027 -0.1132 -0.0031 0.0052 -0.1383 0.2642 -0.0373 -0.0020 0.0299 -0.0417 -0.0635 0.1357 -0.0626 0.0242 163. (0.00282) RY*( 2) C 6 s( 5.31%)p17.36( 92.13%)d 0.48( 2.56%) -0.0000 -0.0048 0.2291 -0.0118 0.0206 0.0155 0.5068 -0.0141 -0.0984 -0.0289 -0.7886 0.0579 0.1003 -0.0054 0.0922 0.0914 0.0357 -0.0942 0.0077 0.0608 -0.0007 0.0080 -0.0062 -0.0159 -0.0182 0.0931 -0.0602 164. (0.00122) RY*( 3) C 6 s( 34.29%)p 1.03( 35.40%)d 0.88( 30.31%) 0.0000 0.0092 0.5845 -0.0234 0.0240 -0.0173 -0.1801 0.0471 0.0896 0.0099 0.1801 -0.0572 -0.0750 0.0038 0.5050 0.1206 0.0036 -0.4033 0.1823 0.2377 -0.0832 0.1592 -0.0535 -0.0876 0.0683 0.0406 -0.0401 165. (0.00096) RY*( 4) C 6 s( 15.25%)p 3.31( 50.50%)d 2.25( 34.25%) -0.0000 -0.0037 0.3852 -0.0566 0.0291 -0.0064 -0.2027 -0.0836 0.0336 -0.0006 -0.0894 -0.0375 0.0081 0.0065 -0.6518 -0.1382 -0.0489 -0.3518 0.1889 -0.2803 0.1564 -0.1635 -0.0402 -0.2143 0.0695 0.0057 -0.0289 166. (0.00044) RY*( 5) C 6 s( 2.87%)p 3.41( 9.80%)d30.40( 87.33%) -0.0000 0.0015 0.1669 0.0291 0.0057 -0.0074 0.0705 -0.0437 0.0030 -0.0007 0.0727 -0.0323 -0.0219 0.0071 0.1606 -0.2251 0.0877 0.1477 -0.1914 0.2526 0.4060 -0.6653 -0.3237 0.0154 0.0719 -0.1321 -0.1263 167. (0.00038) RY*( 6) C 6 s( 17.33%)p 2.68( 46.47%)d 2.09( 36.20%) -0.0000 0.0008 0.3699 0.1906 -0.0099 -0.0171 0.1585 -0.2913 0.2212 0.0010 0.1502 0.4606 -0.2369 -0.0000 -0.0148 0.1035 -0.0613 0.2038 -0.1079 -0.2299 0.0626 0.0268 0.1109 0.1764 -0.4528 -0.0477 0.0241 168. (0.00027) RY*( 7) C 6 s( 22.23%)p 0.62( 13.89%)d 2.87( 63.89%) -0.0000 0.0095 0.4582 -0.0998 -0.0481 -0.0209 0.0258 0.2233 -0.0460 -0.0060 0.0799 -0.2286 0.1150 0.0037 -0.0676 0.0460 -0.0846 0.6468 -0.1458 -0.1018 -0.1352 0.0338 0.1454 -0.1999 0.2302 0.2338 0.0263 169. (0.00015) RY*( 8) C 6 s( 30.64%)p 1.39( 42.58%)d 0.87( 26.78%) 0.0000 0.0016 0.0392 0.5500 -0.0491 -0.0073 -0.0434 0.1604 -0.1477 0.0113 0.0912 0.3293 0.4593 0.0113 -0.2128 0.0389 -0.0398 -0.0064 -0.0397 0.3961 -0.1307 0.0447 -0.0896 -0.2588 -0.1131 -0.0144 -0.0472 170. (0.00013) RY*( 9) C 6 s( 2.35%)p13.98( 32.79%)d27.66( 64.87%) 0.0000 0.0225 -0.0119 0.1405 0.0554 0.0024 0.0308 0.3433 -0.0392 -0.0178 0.0820 -0.0416 -0.2527 -0.0023 -0.2148 0.2874 -0.0785 -0.1697 -0.0779 0.1219 -0.0388 -0.2215 0.0338 0.4565 -0.0012 0.5412 -0.2143 171. (0.00007) RY*(10) C 6 s( 8.52%)p 5.98( 50.95%)d 4.76( 40.53%) 172. (0.00005) RY*(11) C 6 s( 16.35%)p 2.28( 37.24%)d 2.84( 46.41%) 173. (0.00006) RY*(12) C 6 s( 0.74%)p22.31( 16.58%)d99.99( 82.68%) 174. (0.00004) RY*(13) C 6 s( 5.88%)p13.34( 78.41%)d 2.67( 15.71%) 175. (0.00003) RY*(14) C 6 s( 20.99%)p 2.57( 53.92%)d 1.19( 25.09%) 176. (0.00001) RY*(15) C 6 s( 7.39%)p 7.57( 55.89%)d 4.97( 36.72%) 177. (0.00001) RY*(16) C 6 s( 3.79%)p 1.71( 6.48%)d23.70( 89.73%) 178. (0.00000) RY*(17) C 6 s( 87.82%)p 0.13( 11.01%)d 0.01( 1.17%) 179. (0.00000) RY*(18) C 6 s( 3.09%)p 4.69( 14.50%)d26.68( 82.41%) 180. (0.00000) RY*(19) C 6 s( 5.75%)p15.19( 87.34%)d 1.20( 6.91%) 181. (0.00001) RY*(20) C 6 s( 3.19%)p11.64( 37.08%)d18.75( 59.73%) 182. (0.00001) RY*(21) C 6 s( 5.75%)p 6.38( 36.71%)d10.01( 57.54%) 183. (0.00000) RY*(22) C 6 s( 0.57%)p 4.49( 2.55%)d99.99( 96.88%) 184. (0.00628) RY*( 1) C 7 s( 0.14%)p99.99( 88.17%)d84.36( 11.70%) -0.0000 0.0221 0.0210 0.0197 0.0082 0.0039 -0.1109 0.0356 -0.0082 -0.0338 0.9279 -0.0548 0.0347 -0.0014 0.0404 -0.0014 0.0003 0.0336 -0.0628 -0.0467 0.0534 -0.0018 0.0155 0.1390 -0.2910 -0.0501 0.0101 185. (0.00222) RY*( 2) C 7 s( 0.09%)p99.99( 99.73%)d 1.97( 0.18%) -0.0000 0.0000 -0.0134 0.0262 -0.0056 0.0465 0.9456 -0.1036 -0.2015 0.0046 0.1273 -0.0083 -0.0089 -0.0060 -0.1784 0.0147 0.0354 -0.0374 0.0142 -0.0033 -0.0092 0.0008 -0.0010 -0.0064 0.0036 -0.0003 0.0040 186. (0.00078) RY*( 3) C 7 s( 2.23%)p33.54( 74.74%)d10.33( 23.03%) -0.0000 0.0009 0.1484 -0.0154 -0.0055 0.0012 -0.1559 -0.0092 -0.0244 -0.0038 -0.0070 0.0082 0.0378 0.0111 -0.8304 -0.1488 -0.0949 -0.0739 0.0259 0.0251 -0.0631 -0.4377 0.1431 0.0663 -0.0491 -0.0182 0.0186 187. (0.00066) RY*( 4) C 7 s( 55.38%)p 0.16( 8.60%)d 0.65( 36.02%) -0.0000 0.0065 0.7286 -0.1508 -0.0113 -0.0004 0.0624 -0.0446 -0.0173 -0.0121 -0.1765 0.0365 0.1674 -0.0006 0.1223 0.0592 0.0267 0.0910 -0.0877 -0.0587 0.0262 0.0568 -0.0089 0.4904 -0.2669 0.1364 -0.0802 188. (0.00053) RY*( 5) C 7 s( 0.50%)p83.60( 42.16%)d99.99( 57.33%) -0.0000 0.0005 0.0604 0.0299 -0.0223 0.0048 -0.0180 0.5630 -0.2921 -0.0018 -0.0094 0.0801 0.0194 0.0022 0.0294 -0.0939 0.0501 -0.3608 0.6186 -0.1233 -0.0818 0.0775 -0.1264 0.0336 -0.1156 0.0389 0.0242 189. (0.00044) RY*( 6) C 7 s( 0.42%)p11.71( 4.92%)d99.99( 94.66%) -0.0000 0.0023 -0.0389 0.0435 0.0280 0.0022 -0.0242 0.0165 0.0268 0.0001 -0.0009 -0.0221 -0.0146 0.0119 -0.1613 0.1249 -0.0717 0.1479 -0.1691 -0.6803 -0.5026 0.1846 -0.1945 -0.1193 -0.0559 0.2872 0.0947 190. (0.00021) RY*( 7) C 7 s( 45.25%)p 0.31( 13.94%)d 0.90( 40.81%) -0.0000 -0.0001 0.5413 0.3945 -0.0617 0.0020 0.0149 0.0339 0.1651 -0.0195 0.1861 0.1090 0.2441 -0.0005 0.0575 0.0142 -0.0288 -0.1256 -0.0116 0.0352 -0.0967 -0.0030 0.0040 -0.4132 0.4516 -0.0751 0.0360 191. (0.00014) RY*( 8) C 7 s( 3.36%)p 6.09( 20.48%)d22.65( 76.16%) 0.0000 -0.0285 -0.0631 0.1692 0.0138 -0.0064 -0.0014 -0.2291 0.0222 0.0216 -0.0408 0.3189 -0.0286 0.0026 0.0942 -0.1914 0.0400 0.0040 0.0953 -0.2788 -0.1668 -0.0452 -0.0046 0.3668 0.0859 -0.6512 0.2811 192. (0.00010) RY*( 9) C 7 s( 35.98%)p 0.58( 20.82%)d 1.20( 43.21%) 193. (0.00006) RY*(10) C 7 s( 16.71%)p 1.69( 28.27%)d 3.29( 55.01%) 194. (0.00005) RY*(11) C 7 s( 0.80%)p87.70( 70.03%)d36.53( 29.17%) 195. (0.00002) RY*(12) C 7 s( 0.17%)p75.06( 13.06%)d99.99( 86.77%) 196. (0.00003) RY*(13) C 7 s( 1.55%)p18.63( 28.93%)d44.76( 69.52%) 197. (0.00002) RY*(14) C 7 s( 0.21%)p99.99( 43.84%)d99.99( 55.95%) 198. (0.00002) RY*(15) C 7 s( 8.71%)p 8.60( 74.91%)d 1.88( 16.38%) 199. (0.00000) RY*(16) C 7 s( 0.15%)p99.99( 91.94%)d52.80( 7.91%) 200. (0.00000) RY*(17) C 7 s( 94.43%)p 0.02( 1.46%)d 0.04( 4.12%) 201. (0.00001) RY*(18) C 7 s( 24.46%)p 0.28( 6.92%)d 2.81( 68.62%) 202. (0.00000) RY*(19) C 7 s( 0.07%)p15.54( 1.11%)d99.99( 98.82%) 203. (0.00001) RY*(20) C 7 s( 5.46%)p15.59( 85.06%)d 1.74( 9.48%) 204. (0.00001) RY*(21) C 7 s( 0.13%)p99.99( 75.13%)d99.99( 24.74%) 205. (0.00000) RY*(22) C 7 s( 3.92%)p 1.52( 5.96%)d22.98( 90.12%) 206. (0.00565) RY*( 1) C 8 s( 0.81%)p99.99( 90.64%)d10.57( 8.55%) 0.0000 -0.0189 0.0815 0.0206 0.0256 -0.0246 0.8534 -0.0517 0.0225 0.0053 -0.3740 0.0933 -0.0018 0.0047 -0.1598 0.0106 -0.0045 -0.0149 0.1920 0.0058 0.0341 -0.0036 -0.0243 0.0393 -0.2069 0.0400 -0.0260 207. (0.00187) RY*( 2) C 8 s( 2.05%)p46.65( 95.61%)d 1.14( 2.34%) 0.0000 0.0107 0.1339 0.0490 0.0067 0.0155 0.3950 -0.0504 -0.0918 0.0310 0.8612 -0.1171 -0.1766 -0.0018 -0.0349 0.0025 0.0104 0.1234 -0.0244 -0.0041 -0.0068 -0.0219 -0.0020 -0.0290 0.0569 -0.0480 0.0247 208. (0.00109) RY*( 3) C 8 s( 0.47%)p99.99( 79.89%)d41.55( 19.64%) -0.0000 -0.0008 0.0658 -0.0166 0.0109 0.0017 -0.1424 -0.0506 -0.0153 -0.0017 0.0029 -0.0362 0.0124 0.0093 -0.8530 -0.1902 -0.1019 -0.0113 -0.0126 0.3475 -0.1641 -0.1537 -0.0251 0.0008 0.0216 -0.1408 0.0620 209. (0.00077) RY*( 4) C 8 s( 16.27%)p 1.23( 20.04%)d 3.92( 63.69%) -0.0000 0.0013 0.3907 -0.0895 0.0449 -0.0020 0.0838 -0.1641 0.0500 -0.0065 -0.1695 -0.2630 0.2390 -0.0007 0.0742 0.0580 0.0049 0.2271 -0.0283 0.0503 -0.0669 -0.0110 -0.0076 -0.5579 0.5158 -0.0077 -0.0059 210. (0.00057) RY*( 5) C 8 s( 28.79%)p 1.37( 39.49%)d 1.10( 31.72%) -0.0000 0.0016 0.5361 -0.0218 0.0089 0.0130 -0.0641 0.3475 -0.1851 0.0024 -0.0777 0.4341 -0.1910 -0.0043 0.0291 -0.0421 0.0443 0.2936 -0.3605 -0.0656 -0.0258 -0.2070 -0.0384 -0.0712 -0.2153 0.0005 -0.0187 211. (0.00042) RY*( 6) C 8 s( 2.05%)p 1.24( 2.55%)d46.52( 95.40%) -0.0000 0.0007 0.1305 -0.0581 -0.0107 0.0042 -0.0238 0.0207 -0.0570 -0.0007 -0.0182 0.0636 -0.0552 0.0075 -0.0435 0.0678 -0.0853 0.1990 -0.0305 0.3275 0.2239 0.6904 0.5167 0.0871 -0.0173 -0.0372 -0.0575 212. (0.00026) RY*( 7) C 8 s( 13.98%)p 1.68( 23.43%)d 4.48( 62.59%) 0.0000 -0.0109 0.3263 -0.1779 -0.0398 0.0092 -0.0229 0.4261 0.0242 0.0080 0.0820 0.0316 0.1972 -0.0013 0.0235 -0.0654 0.0008 -0.4097 0.3921 -0.1176 0.1051 0.1294 -0.0482 0.0005 0.0447 -0.4209 0.2850 213. (0.00016) RY*( 8) C 8 s( 30.21%)p 1.43( 43.13%)d 0.88( 26.66%) -0.0000 0.0090 0.2369 0.4945 -0.0383 0.0163 -0.0982 -0.2601 -0.0445 0.0120 0.1696 0.3446 0.4496 -0.0011 -0.0078 0.0379 0.0214 -0.2907 0.1195 0.0784 -0.0172 0.0721 -0.0012 -0.1728 -0.1930 0.2031 -0.2186 214. (0.00015) RY*( 9) C 8 s( 28.56%)p 0.28( 7.90%)d 2.22( 63.54%) 0.0000 -0.0262 -0.3540 0.3991 -0.0184 -0.0228 0.0255 -0.0829 -0.0014 0.0092 -0.0387 0.2616 0.0169 0.0033 0.0230 0.0081 0.0063 0.3190 -0.0029 -0.0701 0.0634 0.0125 0.0175 -0.2875 -0.0250 -0.6140 0.2529 215. (0.00009) RY*(10) C 8 s( 1.78%)p19.16( 34.11%)d36.01( 64.11%) 216. (0.00008) RY*(11) C 8 s( 16.61%)p 3.24( 53.78%)d 1.78( 29.60%) 217. (0.00004) RY*(12) C 8 s( 17.65%)p 1.36( 24.08%)d 3.30( 58.27%) 218. (0.00004) RY*(13) C 8 s( 4.59%)p 7.60( 34.85%)d13.20( 60.56%) 219. (0.00004) RY*(14) C 8 s( 2.67%)p26.89( 71.73%)d 9.60( 25.60%) 220. (0.00003) RY*(15) C 8 s( 5.03%)p13.81( 69.49%)d 5.06( 25.48%) 221. (0.00002) RY*(16) C 8 s( 25.81%)p 1.92( 49.54%)d 0.96( 24.65%) 222. (0.00001) RY*(17) C 8 s( 17.09%)p 2.13( 36.40%)d 2.72( 46.51%) 223. (0.00000) RY*(18) C 8 s( 0.12%)p64.71( 7.68%)d99.99( 92.20%) 224. (0.00000) RY*(19) C 8 s( 85.19%)p 0.12( 9.94%)d 0.06( 4.87%) 225. (0.00000) RY*(20) C 8 s( 0.03%)p99.99( 5.71%)d99.99( 94.26%) 226. (0.00000) RY*(21) C 8 s( 0.26%)p99.99( 97.85%)d 7.35( 1.89%) 227. (0.00000) RY*(22) C 8 s( 0.12%)p19.12( 2.29%)d99.99( 97.59%) 228. (0.00052) RY*( 1) H 9 s( 98.44%)p 0.02( 1.56%) -0.0023 0.9921 -0.0064 0.1143 0.0502 -0.0017 229. (0.00022) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 0.0003 -0.0138 0.0165 0.1503 -0.0336 0.9878 230. (0.00017) RY*( 3) H 9 s( 92.98%)p 0.08( 7.02%) 0.0048 0.0259 0.9639 -0.2282 0.1326 0.0236 231. (0.00006) RY*( 4) H 9 s( 2.76%)p35.18( 97.24%) 232. (0.00003) RY*( 5) H 9 s( 5.82%)p16.20( 94.18%) 233. (0.00059) RY*( 1) H 10 s( 99.17%)p 0.01( 0.83%) 0.0026 0.9958 0.0050 -0.0082 0.0897 -0.0150 234. (0.00021) RY*( 2) H 10 s( 0.33%)p99.99( 99.67%) 0.0001 0.0184 0.0545 0.1649 -0.0278 0.9842 235. (0.00016) RY*( 3) H 10 s( 92.79%)p 0.08( 7.21%) 0.0044 -0.0294 0.9628 -0.0154 0.2646 -0.0428 236. (0.00004) RY*( 4) H 10 s( 7.74%)p11.92( 92.26%) 237. (0.00005) RY*( 5) H 10 s( 0.01%)p 1.00( 99.99%) 238. (0.00065) RY*( 1) H 11 s( 99.58%)p 0.00( 0.42%) -0.0016 0.9979 -0.0015 -0.0473 0.0064 0.0435 239. (0.00021) RY*( 2) H 11 s( 3.89%)p24.72( 96.11%) 0.0011 0.0366 0.1937 -0.1031 0.1411 -0.9647 240. (0.00016) RY*( 3) H 11 s( 88.99%)p 0.12( 11.01%) 0.0047 0.0017 0.9433 0.2068 0.1738 0.1928 241. (0.00005) RY*( 4) H 11 s( 3.91%)p24.60( 96.09%) 242. (0.00004) RY*( 5) H 11 s( 3.68%)p26.17( 96.32%) 243. (0.00530) RY*( 1) O 12 s( 0.80%)p99.99( 97.79%)d 1.75( 1.41%) 0.0000 0.0013 0.0867 0.0228 -0.0006 -0.0008 0.1634 -0.0667 0.0038 -0.0046 0.9686 -0.0707 0.0030 -0.0029 -0.0242 0.0537 0.0104 0.0264 0.0050 -0.0281 0.0106 -0.0095 -0.0296 0.0879 0.0607 0.0003 -0.0086 244. (0.00390) RY*( 2) O 12 s( 4.79%)p19.21( 91.93%)d 0.69( 3.29%) 0.0000 0.0005 0.2184 0.0123 -0.0022 -0.0042 -0.6543 -0.0615 0.0623 -0.0024 0.1129 0.0709 0.0043 -0.0053 0.6619 -0.1580 0.0514 -0.0958 -0.0245 0.0895 0.0457 -0.0000 -0.0367 0.0249 0.0609 -0.0521 -0.0680 245. (0.00172) RY*( 3) O 12 s( 6.53%)p12.84( 83.90%)d 1.46( 9.57%) -0.0000 0.0009 0.2305 0.1103 0.0020 -0.0121 -0.5833 -0.1275 0.0790 0.0016 0.0460 -0.2280 0.0262 -0.0074 -0.6435 -0.0683 0.0505 0.0390 -0.0136 -0.1117 0.0503 0.1322 -0.0188 -0.1670 0.0259 0.1803 0.0067 246. (0.00093) RY*( 4) O 12 s( 11.63%)p 6.26( 72.83%)d 1.34( 15.54%) -0.0000 -0.0162 0.3338 -0.0676 -0.0069 0.0117 0.1799 0.4107 0.0837 -0.0019 -0.0479 -0.3990 0.0185 0.0084 -0.0587 -0.5904 0.0792 -0.1716 0.0539 0.0436 0.0829 0.0015 -0.0082 0.2460 0.0148 -0.2305 0.0193 247. (0.00044) RY*( 5) O 12 s( 6.34%)p 9.26( 58.72%)d 5.51( 34.94%) -0.0000 -0.0070 0.2296 -0.1031 0.0035 -0.0319 0.1307 -0.5508 -0.1025 0.0094 -0.0436 0.2808 -0.0201 -0.0017 -0.1246 -0.3934 -0.0602 0.2750 -0.0025 0.4509 0.1555 -0.1628 -0.0232 0.1176 -0.0486 0.0455 0.0308 248. (0.00036) RY*( 6) O 12 s( 13.64%)p 2.40( 32.69%)d 3.94( 53.67%) 0.0000 0.0134 0.3586 -0.0856 0.0169 0.0088 0.2157 0.1912 0.1013 -0.0130 0.0270 0.4450 -0.0677 -0.0076 0.0169 -0.1000 0.1404 -0.1959 0.2082 -0.0371 0.0836 0.2195 -0.0243 -0.5588 0.1656 0.2391 -0.0309 249. (0.00022) RY*( 7) O 12 s( 36.41%)p 1.01( 36.88%)d 0.73( 26.71%) 0.0000 -0.0022 0.5544 -0.2382 0.0053 0.0146 0.1595 -0.2594 0.2037 0.0080 -0.1484 -0.1363 0.0199 -0.0121 0.0947 0.4289 0.0177 -0.1423 -0.0336 -0.2274 0.0780 0.0502 0.0029 0.3531 -0.1240 0.2128 -0.0051 250. (0.00022) RY*( 8) O 12 s( 3.41%)p15.90( 54.27%)d12.40( 42.32%) 0.0000 0.0037 0.0390 0.1804 0.0072 -0.0033 0.1781 -0.3632 -0.0604 -0.0064 -0.0604 -0.5625 0.0370 0.0073 0.1587 0.1377 0.0980 -0.2183 0.0541 0.2612 0.0793 -0.0837 -0.0353 -0.4927 0.1261 -0.1536 0.0872 251. (0.00014) RY*( 9) O 12 s( 10.83%)p 2.03( 21.97%)d 6.20( 67.20%) 0.0000 0.0137 0.1217 0.3053 0.0127 0.0046 0.1220 -0.0810 0.0672 0.0016 -0.0633 -0.0332 0.2759 0.0127 0.1671 -0.1254 0.2620 0.5948 0.0816 -0.4978 0.0910 -0.1232 0.1257 -0.1065 0.0581 -0.0822 -0.0550 252. (0.00012) RY*(10) O 12 s( 6.41%)p 4.10( 26.23%)d10.52( 67.36%) 0.0000 -0.0019 -0.1480 0.2051 -0.0081 0.0330 0.0180 -0.3281 0.1245 0.0058 0.0120 0.2729 -0.0292 0.0159 -0.1070 -0.2150 0.0657 -0.5761 -0.0807 -0.4235 0.1345 -0.2509 0.0146 0.0564 -0.0765 -0.2338 0.1045 253. (0.00008) RY*(11) O 12 s( 2.68%)p 3.97( 10.63%)d32.37( 86.69%) 254. (0.00005) RY*(12) O 12 s( 14.83%)p 2.28( 33.77%)d 3.47( 51.40%) 255. (0.00004) RY*(13) O 12 s( 15.49%)p 3.43( 53.19%)d 2.02( 31.32%) 256. (0.00001) RY*(14) O 12 s( 5.56%)p 3.13( 17.41%)d13.84( 77.02%) 257. (0.00001) RY*(15) O 12 s( 57.78%)p 0.22( 12.63%)d 0.51( 29.59%) 258. (0.00001) RY*(16) O 12 s( 0.38%)p29.09( 10.94%)d99.99( 88.69%) 259. (0.00000) RY*(17) O 12 s( 99.79%)p 0.00( 0.13%)d 0.00( 0.08%) 260. (0.00000) RY*(18) O 12 s( 0.53%)p 4.60( 2.42%)d99.99( 97.05%) 261. (0.00001) RY*(19) O 12 s( 1.52%)p56.01( 85.38%)d 8.59( 13.10%) 262. (0.00000) RY*(20) O 12 s( 0.13%)p30.82( 4.14%)d99.99( 95.72%) 263. (0.00001) RY*(21) O 12 s( 0.59%)p99.99( 89.28%)d17.17( 10.13%) 264. (0.00000) RY*(22) O 12 s( 0.01%)p99.99( 3.47%)d99.99( 96.52%) 265. (0.01922) RY*( 1) C 13 s( 8.47%)p10.79( 91.40%)d 0.02( 0.14%) -0.0000 0.0200 0.2898 -0.0093 -0.0147 0.0155 0.1292 -0.0056 -0.0142 0.0350 0.5246 -0.0079 0.0153 0.0652 0.7844 -0.0106 0.0233 0.0079 -0.0070 0.0262 -0.0062 -0.0103 0.0090 0.0141 -0.0066 0.0003 0.0097 266. (0.00524) RY*( 2) C 13 s( 7.78%)p 9.72( 75.70%)d 2.12( 16.52%) 0.0000 0.0181 0.2783 -0.0062 -0.0049 -0.0119 -0.8159 -0.1283 0.0121 -0.0011 0.2393 0.0260 0.0375 -0.0048 -0.1149 0.0100 0.0428 -0.1986 0.0418 -0.3276 0.0499 0.0365 0.0099 -0.1090 0.0047 -0.0183 0.0222 267. (0.00261) RY*( 3) C 13 s( 0.12%)p99.99( 17.25%)d99.99( 82.63%) -0.0000 -0.0004 -0.0198 0.0215 0.0187 -0.0168 -0.0117 0.0353 -0.0518 -0.0210 -0.2322 0.1927 -0.1045 0.0129 0.1804 -0.1724 0.0574 0.3071 0.1390 -0.2671 -0.0177 0.3731 0.0905 -0.1842 0.0040 -0.6673 -0.1202 268. (0.00236) RY*( 4) C 13 s( 3.55%)p 5.05( 17.92%)d22.14( 78.53%) 0.0000 0.0027 0.1827 -0.0326 -0.0322 0.0254 -0.3367 0.1754 0.0599 -0.0136 0.0660 0.0975 -0.0437 0.0161 -0.0819 0.0774 0.0433 0.5630 0.0144 0.6609 -0.0700 0.1403 0.0275 0.0466 -0.0183 0.0509 -0.0302 269. (0.00137) RY*( 5) C 13 s( 0.13%)p99.99( 68.86%)d99.99( 31.00%) 0.0000 0.0000 0.0332 -0.0032 -0.0142 0.0094 -0.2296 -0.0027 0.0859 0.0311 -0.6086 0.0827 0.1864 -0.0233 0.4341 -0.0892 -0.1363 0.1864 -0.0064 -0.2039 -0.0202 -0.0118 -0.0020 0.2418 0.0246 0.4155 0.0387 270. (0.00105) RY*( 6) C 13 s( 5.65%)p 3.56( 20.14%)d13.13( 74.21%) 0.0000 -0.0088 0.2039 0.1191 0.0256 -0.0092 0.1460 0.0591 -0.0604 -0.0146 0.0177 -0.1897 -0.1556 -0.0156 -0.0856 -0.2418 -0.2147 0.1320 0.0350 -0.1126 -0.0470 0.3253 -0.1055 -0.6211 -0.1104 0.4400 0.0058 271. (0.00076) RY*( 7) C 13 s( 66.13%)p 0.47( 30.88%)d 0.05( 2.99%) -0.0000 -0.0050 0.8067 -0.1007 0.0210 -0.0223 0.2734 -0.2825 -0.1415 0.0174 -0.2339 0.1375 0.1248 0.0155 -0.1989 0.0323 0.0583 -0.0259 0.0082 0.0294 0.0038 -0.1178 -0.0009 0.0705 0.0099 -0.0950 -0.0174 272. (0.00030) RY*( 8) C 13 s( 2.74%)p11.53( 31.54%)d24.03( 65.72%) -0.0000 0.0010 0.0958 0.1313 0.0306 -0.0004 0.1278 0.2895 0.0044 0.0065 0.3248 -0.0192 0.0612 -0.0011 -0.2615 -0.0663 -0.1812 0.4128 0.2123 -0.4485 -0.1452 -0.0889 -0.1338 0.4288 0.0835 0.0515 -0.0125 273. (0.00021) RY*( 9) C 13 s( 4.54%)p14.64( 66.48%)d 6.38( 28.98%) -0.0000 0.0067 0.2043 0.0124 0.0590 -0.0050 -0.0787 0.7310 0.0668 0.0006 -0.1889 -0.1842 0.1053 0.0063 0.0632 -0.1839 0.0339 -0.2471 0.0638 0.0957 0.0246 -0.3230 -0.1781 -0.1396 -0.1259 -0.2068 -0.0275 274. (0.00013) RY*(10) C 13 s( 54.68%)p 0.64( 35.13%)d 0.19( 10.19%) -0.0000 -0.0043 0.0959 0.6955 -0.2321 -0.0077 0.0449 0.0914 0.2360 0.0035 -0.0555 0.3537 -0.1084 0.0040 0.0221 0.3757 -0.0600 -0.1856 -0.0094 0.0202 0.0271 0.1245 -0.1928 -0.0030 0.0101 0.0101 -0.1155 275. (0.00010) RY*(11) C 13 s( 18.29%)p 2.27( 41.51%)d 2.20( 40.20%) -0.0000 0.0054 -0.1736 0.1428 0.3638 -0.0017 -0.0145 -0.1354 -0.1286 -0.0025 0.0875 0.5569 0.1498 0.0052 0.0072 -0.1616 0.1168 0.1730 0.1038 0.0082 0.0305 -0.4414 -0.1662 -0.2718 -0.2332 0.0739 0.0640 276. (0.00007) RY*(12) C 13 s( 4.99%)p16.24( 81.12%)d 2.78( 13.88%) 277. (0.00006) RY*(13) C 13 s( 17.16%)p 3.34( 57.30%)d 1.49( 25.54%) 278. (0.00001) RY*(14) C 13 s( 1.82%)p 1.08( 1.96%)d52.98( 96.22%) 279. (0.00000) RY*(15) C 13 s( 74.25%)p 0.04( 3.13%)d 0.30( 22.62%) 280. (0.00000) RY*(16) C 13 s( 0.90%)p 3.88( 3.48%)d99.99( 95.63%) 281. (0.00001) RY*(17) C 13 s( 5.37%)p14.41( 77.37%)d 3.21( 17.26%) 282. (0.00000) RY*(18) C 13 s( 17.55%)p 0.20( 3.53%)d 4.50( 78.92%) 283. (0.00001) RY*(19) C 13 s( 0.86%)p99.99( 89.46%)d11.22( 9.68%) 284. (0.00001) RY*(20) C 13 s( 1.28%)p 1.70( 2.18%)d75.48( 96.54%) 285. (0.00001) RY*(21) C 13 s( 1.40%)p59.76( 83.67%)d10.66( 14.93%) 286. (0.00001) RY*(22) C 13 s( 2.30%)p 0.22( 0.51%)d42.34( 97.20%) 287. (0.00281) RY*( 1) C 14 s( 3.71%)p23.83( 88.36%)d 2.14( 7.93%) -0.0000 -0.0011 0.1365 -0.1357 -0.0059 -0.0151 -0.7158 -0.0660 0.1022 0.0043 -0.1253 0.0282 0.0362 0.0014 -0.5755 0.0207 0.0819 0.0214 0.0086 0.1314 -0.1145 -0.0620 0.0701 0.0983 -0.1435 -0.0369 0.0894 288. (0.00151) RY*( 2) C 14 s( 0.14%)p99.99( 85.03%)d99.99( 14.83%) -0.0000 0.0003 0.0372 -0.0052 0.0004 0.0054 -0.2627 0.0399 -0.0236 0.0214 -0.7019 0.1472 -0.0951 -0.0130 0.4914 -0.0914 0.0724 0.0923 0.1605 0.0266 -0.0624 0.0891 0.1070 -0.1070 -0.0104 -0.2310 -0.1585 289. (0.00127) RY*( 3) C 14 s( 2.50%)p31.67( 79.16%)d 7.34( 18.35%) -0.0000 0.0117 -0.0591 0.1457 0.0112 0.0026 0.4400 0.0243 0.0418 0.0067 -0.5455 -0.0148 -0.0481 0.0088 -0.5419 -0.0115 -0.0385 0.1767 -0.0261 -0.0153 -0.0264 0.1327 0.0177 -0.2771 -0.0213 0.2353 0.0089 290. (0.00074) RY*( 4) C 14 s( 63.34%)p 0.23( 14.53%)d 0.35( 22.14%) 0.0000 0.0054 0.7896 -0.0998 0.0016 0.0211 0.1669 -0.0273 -0.1639 0.0082 -0.0185 0.1520 -0.0420 0.0236 0.0096 0.2036 -0.1482 -0.0324 0.1984 -0.1414 0.1631 -0.1616 0.1597 -0.0706 -0.1542 -0.0270 0.2307 291. (0.00052) RY*( 5) C 14 s( 14.64%)p 3.67( 53.80%)d 2.16( 31.56%) 0.0000 -0.0031 0.0970 0.3701 0.0015 0.0226 -0.1204 0.6518 -0.1413 -0.0095 -0.0694 -0.2043 -0.0299 -0.0028 -0.1425 0.0246 -0.0989 -0.3794 -0.0030 -0.2964 0.0254 0.0996 -0.1022 0.1167 0.0946 -0.1756 -0.0967 292. (0.00026) RY*( 6) C 14 s( 4.02%)p 1.90( 7.65%)d21.95( 88.32%) -0.0000 -0.0010 0.1473 -0.1358 0.0111 -0.0097 -0.1576 0.0429 0.0197 -0.0089 0.0307 -0.1589 -0.0927 0.0188 0.1057 0.0395 0.0373 -0.3626 0.1669 0.1566 -0.0993 -0.0628 -0.0079 -0.3417 0.1548 0.6514 -0.3471 293. (0.00019) RY*( 7) C 14 s( 4.63%)p 4.51( 20.88%)d16.09( 74.49%) -0.0000 -0.0006 0.2082 0.0533 0.0109 -0.0139 -0.2454 0.2501 -0.0005 0.0253 0.2051 -0.0244 -0.0342 0.0044 0.0991 0.0595 -0.1673 0.6025 -0.2245 0.0582 0.1244 0.3803 -0.2188 -0.3135 0.1042 0.1045 0.0083 294. (0.00017) RY*( 8) C 14 s( 30.93%)p 0.34( 10.38%)d 1.90( 58.69%) -0.0000 0.0005 -0.1197 0.5419 -0.0363 -0.0243 -0.0503 0.1098 -0.1299 0.0021 0.0388 0.0204 -0.1468 0.0047 0.0537 0.0869 -0.1946 0.1716 0.2830 0.5375 0.0858 -0.2454 0.2023 0.1765 -0.0648 0.1668 0.1296 295. (0.00011) RY*( 9) C 14 s( 0.39%)p33.40( 12.93%)d99.99( 86.68%) -0.0000 -0.0004 0.0307 0.0507 0.0190 -0.0025 -0.0216 -0.0318 -0.0482 -0.0067 0.1148 0.2391 0.0391 0.0054 -0.0794 -0.2145 -0.0351 0.2742 0.4819 -0.3728 -0.3716 0.0895 0.0713 0.2472 0.4207 0.1741 -0.0280 296. (0.00009) RY*(10) C 14 s( 8.67%)p 7.57( 65.64%)d 2.96( 25.68%) 297. (0.00004) RY*(11) C 14 s( 7.35%)p 5.48( 40.23%)d 7.13( 52.42%) 298. (0.00001) RY*(12) C 14 s( 28.93%)p 2.36( 68.24%)d 0.10( 2.82%) 299. (0.00000) RY*(13) C 14 s( 2.11%)p20.50( 43.24%)d25.90( 54.65%) 300. (0.00001) RY*(14) C 14 s( 13.70%)p 2.39( 32.80%)d 3.91( 53.50%) 301. (0.00000) RY*(15) C 14 s( 1.16%)p60.99( 71.00%)d23.91( 27.83%) 302. (0.00001) RY*(16) C 14 s( 2.98%)p24.30( 72.44%)d 8.25( 24.58%) 303. (0.00000) RY*(17) C 14 s( 99.66%)p 0.00( 0.10%)d 0.00( 0.24%) 304. (0.00000) RY*(18) C 14 s( 0.60%)p 5.84( 3.50%)d99.99( 95.91%) 305. (0.00001) RY*(19) C 14 s( 2.92%)p 8.87( 25.87%)d24.42( 71.21%) 306. (0.00001) RY*(20) C 14 s( 3.38%)p 7.17( 24.21%)d21.44( 72.41%) 307. (0.00001) RY*(21) C 14 s( 3.12%)p23.64( 73.68%)d 7.45( 23.20%) 308. (0.00000) RY*(22) C 14 s( 1.07%)p 6.40( 6.82%)d86.45( 92.11%) 309. (0.00272) RY*( 1) C 15 s( 4.53%)p20.49( 92.82%)d 0.59( 2.65%) -0.0000 0.0054 0.1950 0.0850 0.0015 -0.0049 0.6839 -0.0088 -0.0093 0.0070 -0.5340 0.0105 0.0005 0.0073 -0.4182 0.0093 -0.0035 -0.0460 -0.0548 0.0042 -0.0244 -0.0537 -0.0011 0.0858 0.0494 -0.0797 -0.0422 310. (0.00105) RY*( 2) C 15 s( 0.03%)p99.99( 86.66%)d99.99( 13.31%) -0.0000 0.0001 -0.0048 0.0179 0.0015 -0.0057 0.2340 -0.0510 0.0273 -0.0157 0.7112 -0.1133 0.0720 0.0114 -0.5239 0.0846 -0.0514 0.0973 0.1776 0.0015 -0.0834 0.0965 0.0922 -0.0682 0.0237 -0.1982 -0.1511 311. (0.00044) RY*( 3) C 15 s( 27.74%)p 2.14( 59.43%)d 0.46( 12.83%) -0.0000 0.0047 0.4358 -0.2953 0.0145 0.0218 0.3470 0.0457 -0.3832 -0.0018 0.2222 -0.1022 -0.0506 0.0074 0.4369 -0.1203 -0.2382 0.0456 -0.0088 -0.0919 0.0543 -0.2259 0.2164 -0.0798 -0.0032 -0.0561 0.0860 312. (0.00027) RY*( 4) C 15 s( 13.16%)p 2.94( 38.72%)d 3.66( 48.12%) 0.0000 0.0022 -0.0512 0.3589 -0.0121 0.0096 0.0511 0.0760 0.1440 -0.0125 -0.0026 -0.3039 0.1649 -0.0131 0.0203 -0.3892 0.2936 0.3995 -0.0256 0.2255 0.0449 -0.2835 0.3256 -0.1965 -0.0314 0.1476 0.1424 313. (0.00017) RY*( 5) C 15 s( 52.53%)p 0.31( 16.22%)d 0.59( 31.25%) -0.0000 0.0035 0.2236 0.6894 0.0099 0.0005 0.0835 -0.2342 -0.1043 0.0096 0.1209 0.0657 0.1116 0.0127 0.2193 -0.0308 0.0937 -0.3037 0.1991 -0.1704 0.0655 0.2082 -0.0412 0.1530 -0.2039 -0.0994 0.1654 314. (0.00011) RY*( 6) C 15 s( 2.48%)p16.11( 39.98%)d23.18( 57.54%) -0.0000 0.0031 -0.0903 0.1265 0.0255 0.0262 0.3819 -0.0543 0.1782 0.0012 0.1645 0.0806 -0.0980 0.0133 0.4062 0.0870 -0.0518 0.2209 -0.1381 0.4634 -0.1693 0.2330 -0.3002 0.1138 0.1209 0.1824 -0.2428 315. (0.00006) RY*( 7) C 15 s( 0.43%)p43.66( 18.90%)d99.99( 80.67%) 316. (0.00005) RY*( 8) C 15 s( 20.94%)p 0.44( 9.31%)d 3.33( 69.74%) 317. (0.00000) RY*( 9) C 15 s( 2.46%)p38.29( 94.06%)d 1.42( 3.48%) 318. (0.00000) RY*(10) C 15 s( 44.12%)p 0.40( 17.51%)d 0.87( 38.38%) 319. (0.00000) RY*(11) C 15 s( 2.15%)p37.93( 81.59%)d 7.56( 16.26%) 320. (0.00000) RY*(12) C 15 s( 8.30%)p10.73( 89.04%)d 0.32( 2.67%) 321. (0.00001) RY*(13) C 15 s( 3.08%)p28.43( 87.57%)d 3.03( 9.35%) 322. (0.00000) RY*(14) C 15 s( 1.49%)p 4.21( 6.29%)d61.69( 92.21%) 323. (0.00000) RY*(15) C 15 s( 6.25%)p 9.04( 56.54%)d 5.95( 37.20%) 324. (0.00000) RY*(16) C 15 s( 0.02%)p99.99( 6.48%)d99.99( 93.50%) 325. (0.00000) RY*(17) C 15 s( 99.64%)p 0.00( 0.06%)d 0.00( 0.30%) 326. (0.00000) RY*(18) C 15 s( 0.98%)p 2.23( 2.18%)d98.91( 96.84%) 327. (0.00000) RY*(19) C 15 s( 4.80%)p12.48( 59.86%)d 7.37( 35.34%) 328. (0.00000) RY*(20) C 15 s( 0.98%)p 1.97( 1.93%)d99.28( 97.09%) 329. (0.00000) RY*(21) C 15 s( 2.18%)p13.52( 29.49%)d31.32( 68.33%) 330. (0.00000) RY*(22) C 15 s( 1.65%)p 3.50( 5.79%)d56.02( 92.56%) 331. (0.00066) RY*( 1) H 16 s( 95.09%)p 0.05( 4.91%) -0.0035 0.9751 0.0080 -0.2136 0.0551 -0.0200 332. (0.00014) RY*( 2) H 16 s( 51.66%)p 0.94( 48.34%) -0.0001 -0.0761 0.7147 -0.3457 -0.2899 -0.5291 333. (0.00010) RY*( 3) H 16 s( 0.01%)p99.99( 99.99%) -0.0001 -0.0018 0.0104 0.2472 0.7801 -0.5747 334. (0.00006) RY*( 4) H 16 s( 48.92%)p 1.04( 51.08%) 335. (0.00001) RY*( 5) H 16 s( 4.35%)p22.00( 95.65%) 336. (0.00087) RY*( 1) H 17 s( 96.91%)p 0.03( 3.09%) -0.0032 0.9844 0.0037 -0.1434 -0.0922 -0.0432 337. (0.00016) RY*( 2) H 17 s( 45.89%)p 1.18( 54.11%) 0.0005 -0.0566 0.6750 -0.3353 0.2311 -0.6126 338. (0.00012) RY*( 3) H 17 s( 1.64%)p60.02( 98.36%) -0.0008 0.0759 0.1031 0.8371 -0.2747 -0.4553 339. (0.00007) RY*( 4) H 17 s( 53.39%)p 0.87( 46.61%) 340. (0.00003) RY*( 5) H 17 s( 2.20%)p44.53( 97.80%) 341. (0.00086) RY*( 1) H 18 s( 96.97%)p 0.03( 3.03%) -0.0031 0.9847 0.0035 -0.0975 0.0376 -0.1391 342. (0.00016) RY*( 2) H 18 s( 45.02%)p 1.22( 54.98%) 0.0007 -0.0584 0.6685 -0.5911 -0.4363 -0.1001 343. (0.00012) RY*( 3) H 18 s( 2.68%)p36.27( 97.32%) -0.0007 0.0732 0.1465 0.6913 -0.6880 -0.1483 344. (0.00007) RY*( 4) H 18 s( 52.95%)p 0.89( 47.05%) 345. (0.00003) RY*( 5) H 18 s( 2.39%)p40.78( 97.61%) 346. (0.00105) RY*( 1) H 19 s( 97.42%)p 0.03( 2.58%) -0.0038 0.9870 0.0062 0.0955 0.1059 0.0743 347. (0.00022) RY*( 2) H 19 s( 55.48%)p 0.80( 44.52%) -0.0009 -0.0634 0.7421 0.4129 -0.1725 0.4950 348. (0.00011) RY*( 3) H 19 s( 15.86%)p 5.30( 84.14%) 0.0009 0.0364 0.3966 -0.8541 0.2585 0.2124 349. (0.00009) RY*( 4) H 19 s( 29.42%)p 2.40( 70.58%) 350. (0.00003) RY*( 5) H 19 s( 1.85%)p52.97( 98.15%) 351. (0.00105) RY*( 1) H 20 s( 97.57%)p 0.02( 2.43%) -0.0038 0.9878 0.0064 0.0497 0.0031 0.1477 352. (0.00023) RY*( 2) H 20 s( 54.67%)p 0.83( 45.33%) -0.0013 -0.0589 0.7370 0.5870 0.2895 0.1582 353. (0.00009) RY*( 3) H 20 s( 39.52%)p 1.53( 60.48%) 354. (0.00009) RY*( 4) H 20 s( 6.03%)p15.57( 93.97%) 355. (0.00003) RY*( 5) H 20 s( 2.24%)p43.68( 97.76%) 356. (0.00229) RY*( 1) O 21 s( 5.80%)p15.88( 92.06%)d 0.37( 2.14%) 0.0000 0.0008 0.2408 -0.0006 0.0014 -0.0120 0.9229 0.0248 -0.0044 0.0008 -0.2426 -0.0169 -0.0159 -0.0041 -0.0726 -0.0545 -0.0215 -0.0253 0.0803 -0.0227 0.1091 -0.0149 0.0125 -0.0089 0.0079 -0.0088 0.0366 357. (0.00108) RY*( 2) O 21 s( 0.33%)p99.99( 90.17%)d28.55( 9.50%) -0.0000 -0.0013 -0.0135 0.0560 -0.0023 -0.0002 0.1624 0.0527 -0.0063 -0.0001 0.7682 0.0877 -0.0028 0.0032 -0.5106 -0.1160 0.0229 0.1384 -0.0173 -0.1335 0.0548 0.0164 0.0472 0.1307 -0.0946 0.1016 -0.1260 358. (0.00049) RY*( 3) O 21 s( 40.23%)p 1.33( 53.57%)d 0.15( 6.20%) 0.0000 -0.0012 0.5632 0.2918 0.0003 0.0019 -0.0175 0.1014 -0.0096 -0.0024 0.3880 -0.0744 -0.1214 -0.0022 0.5612 -0.0667 -0.1865 -0.0450 0.0261 0.1154 -0.0072 -0.0686 0.0106 0.1507 -0.0188 -0.1270 0.0437 359. (0.00031) RY*( 4) O 21 s( 41.16%)p 1.12( 45.98%)d 0.31( 12.86%) -0.0000 -0.0002 0.6412 -0.0190 0.0045 -0.0164 -0.2968 -0.0870 0.0159 0.0107 -0.2537 -0.2181 -0.0237 0.0100 -0.4619 -0.1845 -0.0602 -0.1365 0.0115 -0.2654 0.0268 0.1938 -0.0032 0.0019 -0.0217 0.0059 0.0242 360. (0.00017) RY*( 5) O 21 s( 5.79%)p 1.34( 7.74%)d14.95( 86.47%) 0.0000 0.0106 -0.1496 0.1879 -0.0081 -0.0423 -0.0294 0.0740 -0.0952 -0.0117 0.0243 0.1953 -0.0012 -0.0383 -0.0130 0.1401 -0.0069 -0.4876 0.1902 -0.5341 0.2573 -0.2507 -0.0652 0.0553 0.0580 -0.4042 0.0498 361. (0.00013) RY*( 6) O 21 s( 2.51%)p 9.03( 22.70%)d29.76( 74.78%) 0.0000 0.0213 -0.0405 0.1514 0.0113 0.0182 -0.0436 -0.1632 0.0103 -0.0404 -0.2181 -0.0008 -0.1646 -0.0436 -0.2629 -0.0022 -0.2253 0.2740 -0.0891 0.2331 -0.0773 -0.4626 -0.0207 0.5224 -0.0861 -0.3278 -0.0479 362. (0.00009) RY*( 7) O 21 s( 3.41%)p26.80( 91.42%)d 1.52( 5.17%) 363. (0.00009) RY*( 8) O 21 s( 0.27%)p73.72( 19.80%)d99.99( 79.93%) 364. (0.00006) RY*( 9) O 21 s( 15.29%)p 5.20( 79.55%)d 0.34( 5.17%) 365. (0.00003) RY*(10) O 21 s( 1.67%)p40.38( 67.39%)d18.54( 30.94%) 366. (0.00002) RY*(11) O 21 s( 18.11%)p 0.99( 17.92%)d 3.53( 63.97%) 367. (0.00000) RY*(12) O 21 s( 0.70%)p99.99( 89.13%)d14.54( 10.17%) 368. (0.00000) RY*(13) O 21 s( 99.78%)p 0.00( 0.18%)d 0.00( 0.04%) 369. (0.00000) RY*(14) O 21 s( 0.02%)p87.30( 1.43%)d99.99( 98.56%) 370. (0.00000) RY*(15) O 21 s( 1.21%)p78.23( 94.53%)d 3.53( 4.26%) 371. (0.00000) RY*(16) O 21 s( 0.19%)p13.91( 2.64%)d99.99( 97.17%) 372. (0.00000) RY*(17) O 21 s( 0.73%)p99.99( 95.09%)d 5.68( 4.17%) 373. (0.00000) RY*(18) O 21 s( 0.12%)p16.07( 1.86%)d99.99( 98.03%) 374. (0.00001) RY*(19) O 21 s( 60.77%)p 0.14( 8.26%)d 0.51( 30.97%) 375. (0.00000) RY*(20) O 21 s( 0.15%)p15.60( 2.31%)d99.99( 97.54%) 376. (0.00000) RY*(21) O 21 s( 1.68%)p 7.54( 12.68%)d50.93( 85.63%) 377. (0.00000) RY*(22) O 21 s( 0.14%)p36.43( 4.98%)d99.99( 94.89%) 378. (0.00134) RY*( 1) H 22 s( 98.80%)p 0.01( 1.20%) -0.0023 0.9940 -0.0009 0.1028 -0.0051 -0.0376 379. (0.00020) RY*( 2) H 22 s( 27.13%)p 2.69( 72.87%) 0.0029 0.0210 0.5204 0.0934 -0.1949 0.8258 380. (0.00017) RY*( 3) H 22 s( 57.80%)p 0.73( 42.20%) 0.0058 0.0057 0.7602 -0.2533 -0.2952 -0.5203 381. (0.00007) RY*( 4) H 22 s( 1.21%)p81.81( 98.79%) 382. (0.00004) RY*( 5) H 22 s( 15.10%)p 5.62( 84.90%) 383. (0.00466) RY*( 1) O 23 s( 2.29%)p42.09( 96.43%)d 0.56( 1.28%) 0.0000 0.0004 0.1405 -0.0562 0.0015 0.0171 -0.9621 -0.0182 0.0171 0.0069 -0.1018 -0.0104 0.0003 -0.0027 0.1649 0.0027 -0.0031 0.0164 0.1062 0.0012 0.0092 -0.0015 -0.0175 -0.0137 -0.0244 -0.0073 -0.0019 384. (0.00078) RY*( 2) O 23 s( 0.28%)p99.99( 94.66%)d18.17( 5.06%) 0.0000 -0.0000 0.0514 -0.0121 -0.0006 0.0021 0.1782 0.0085 0.0047 -0.0002 -0.0606 -0.0125 -0.0081 0.0088 0.9540 0.0072 0.0246 0.0119 -0.0260 -0.1188 0.0456 0.0895 -0.1505 -0.0147 0.0028 0.0446 -0.0266 385. (0.00054) RY*( 3) O 23 s( 51.70%)p 0.76( 39.53%)d 0.17( 8.77%) 0.0000 -0.0025 0.7070 -0.1304 -0.0085 0.0130 0.1488 0.0968 0.0119 0.0036 -0.4989 -0.3142 -0.0660 -0.0027 -0.1038 -0.0258 -0.0074 -0.2432 0.0643 -0.0391 0.0043 0.0387 -0.0049 0.1305 0.0233 -0.0524 0.0319 386. (0.00020) RY*( 4) O 23 s( 13.38%)p 3.13( 41.84%)d 3.35( 44.77%) 0.0000 -0.0120 -0.2224 0.2896 -0.0189 -0.0239 0.0021 0.1220 -0.0537 -0.0355 -0.6080 -0.1433 -0.0718 0.0029 -0.0251 -0.0526 0.0103 0.4413 -0.1671 0.0376 -0.0086 -0.0574 0.0189 -0.4512 0.0744 -0.1028 0.0154 387. (0.00011) RY*( 5) O 23 s( 21.87%)p 1.37( 29.94%)d 2.20( 48.18%) -0.0000 0.0053 0.4675 -0.0073 -0.0106 -0.0323 0.0145 0.0425 -0.0821 0.0105 0.4588 -0.2079 -0.1350 0.0040 0.0368 0.1254 -0.0215 0.5484 -0.1722 0.3392 -0.0870 -0.0331 0.0361 -0.1198 0.0948 0.0505 0.0238 388. (0.00010) RY*( 6) O 23 s( 2.30%)p 9.50( 21.86%)d32.96( 75.84%) -0.0000 0.0049 0.1479 0.0332 -0.0023 -0.0097 -0.0193 -0.0406 -0.0154 0.0124 0.1653 -0.0854 0.0059 0.0087 -0.0888 -0.4064 0.0911 0.2002 -0.0691 -0.7300 0.1772 -0.2497 0.0020 -0.0659 0.0755 0.2730 -0.0480 389. (0.00010) RY*( 7) O 23 s( 10.36%)p 2.86( 29.66%)d 5.79( 59.98%) -0.0000 0.0153 -0.1103 0.3019 -0.0042 -0.0069 -0.0476 0.3825 -0.0773 0.0407 -0.0225 -0.1905 0.3197 0.0024 0.0284 -0.0184 0.0152 0.2392 -0.0812 -0.0387 -0.0055 -0.0332 -0.0001 0.7058 0.0271 -0.1507 0.1082 390. (0.00003) RY*( 8) O 23 s( 9.85%)p 7.70( 75.90%)d 1.45( 14.24%) 391. (0.00003) RY*( 9) O 23 s( 7.48%)p 3.87( 28.94%)d 8.50( 63.58%) 392. (0.00001) RY*(10) O 23 s( 10.82%)p 6.18( 66.86%)d 2.06( 22.32%) 393. (0.00000) RY*(11) O 23 s( 1.37%)p56.80( 77.91%)d15.10( 20.72%) 394. (0.00000) RY*(12) O 23 s( 0.01%)p99.99( 99.09%)d66.22( 0.90%) 395. (0.00000) RY*(13) O 23 s( 99.94%)p 0.00( 0.03%)d 0.00( 0.03%) 396. (0.00000) RY*(14) O 23 s( 0.06%)p23.60( 1.41%)d99.99( 98.53%) 397. (0.00001) RY*(15) O 23 s( 56.63%)p 0.28( 15.68%)d 0.49( 27.68%) 398. (0.00000) RY*(16) O 23 s( 0.00%)p 1.00( 0.89%)d99.99( 99.10%) 399. (0.00000) RY*(17) O 23 s( 0.54%)p 4.99( 2.67%)d99.99( 96.79%) 400. (0.00000) RY*(18) O 23 s( 0.02%)p99.99( 2.28%)d99.99( 97.70%) 401. (0.00000) RY*(19) O 23 s( 11.02%)p 6.58( 72.48%)d 1.50( 16.50%) 402. (0.00000) RY*(20) O 23 s( 0.01%)p 1.00( 2.90%)d33.48( 97.09%) 403. (0.00000) RY*(21) O 23 s( 0.08%)p99.99( 98.72%)d14.93( 1.20%) 404. (0.00000) RY*(22) O 23 s( 0.01%)p 1.00( 1.49%)d66.11( 98.50%) 405. (0.00141) RY*( 1) H 24 s( 97.98%)p 0.02( 2.02%) -0.0025 0.9899 -0.0014 0.1395 0.0126 -0.0241 406. (0.00012) RY*( 2) H 24 s( 59.43%)p 0.68( 40.57%) 0.0061 -0.0111 0.7708 0.1422 -0.6209 -0.0004 407. (0.00011) RY*( 3) H 24 s( 0.13%)p99.99( 99.87%) 0.0003 0.0001 0.0364 -0.1712 0.0067 -0.9845 408. (0.00009) RY*( 4) H 24 s( 19.02%)p 4.26( 80.98%) 409. (0.00003) RY*( 5) H 24 s( 23.46%)p 3.26( 76.54%) 410. (0.00088) RY*( 1) H 25 s( 96.79%)p 0.03( 3.21%) -0.0031 0.9838 -0.0013 0.0976 -0.0689 -0.1335 411. (0.00013) RY*( 2) H 25 s( 38.88%)p 1.57( 61.12%) 0.0007 0.0167 0.6233 -0.0004 -0.6412 0.4473 412. (0.00012) RY*( 3) H 25 s( 1.93%)p50.92( 98.07%) 0.0003 -0.0903 0.1054 0.9852 0.1007 0.0018 413. (0.00007) RY*( 4) H 25 s( 57.00%)p 0.75( 43.00%) 414. (0.00003) RY*( 5) H 25 s( 5.42%)p17.45( 94.58%) 415. (0.00088) RY*( 1) H 26 s( 96.81%)p 0.03( 3.19%) -0.0031 0.9839 -0.0013 0.1370 -0.0769 0.0848 416. (0.00013) RY*( 2) H 26 s( 39.39%)p 1.54( 60.61%) 0.0007 0.0039 0.6276 -0.0404 -0.5907 -0.5055 417. (0.00012) RY*( 3) H 26 s( 0.89%)p99.99( 99.11%) -0.0002 0.0923 -0.0193 -0.9385 -0.1892 0.2729 418. (0.00007) RY*( 4) H 26 s( 57.57%)p 0.74( 42.43%) 419. (0.00003) RY*( 5) H 26 s( 5.36%)p17.67( 94.64%) 420. (0.05321) BD*( 1) C 1 - C 2 ( 49.08%) 0.7006* C 1 s( 28.23%)p 2.54( 71.63%)d 0.00( 0.14%) -0.0002 -0.5312 -0.0091 0.0024 -0.0004 -0.7762 0.0010 0.0133 0.0005 0.3009 -0.0119 -0.0024 -0.0003 0.1514 -0.0007 -0.0025 -0.0001 0.0211 -0.0010 0.0105 -0.0003 -0.0039 0.0001 -0.0244 0.0017 0.0155 0.0003 ( 50.92%) -0.7136* C 2 s( 34.38%)p 1.91( 65.59%)d 0.00( 0.03%) 0.0001 -0.5861 -0.0155 0.0024 -0.0001 0.7454 -0.0012 -0.0059 -0.0067 -0.2803 -0.0215 0.0102 0.0001 -0.1450 -0.0006 0.0016 0.0012 0.0121 -0.0031 0.0038 -0.0011 -0.0019 0.0006 -0.0110 0.0027 0.0038 -0.0012 421. (0.00406) BD*( 1) C 1 - H 24 ( 38.57%) 0.6210* C 1 s( 24.60%)p 3.06( 75.33%)d 0.00( 0.07%) -0.0000 0.4959 -0.0047 0.0017 0.0003 -0.5742 0.0053 -0.0074 0.0003 -0.6460 -0.0135 -0.0016 0.0003 0.0773 -0.0016 0.0013 -0.0000 0.0203 0.0063 -0.0031 0.0002 -0.0024 -0.0009 -0.0041 -0.0029 -0.0150 -0.0019 ( 61.43%) -0.7838* H 24 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0004 0.0092 0.0125 -0.0011 422. (0.00582) BD*( 1) C 1 - H 25 ( 39.26%) 0.6266* C 1 s( 23.58%)p 3.24( 76.31%)d 0.00( 0.11%) 0.0001 -0.4856 0.0023 -0.0011 0.0003 0.0068 -0.0154 0.0035 -0.0009 -0.4669 -0.0013 -0.0004 0.0004 -0.7381 0.0020 -0.0023 -0.0012 -0.0013 -0.0005 -0.0084 0.0036 -0.0260 -0.0016 0.0072 0.0016 -0.0147 -0.0043 ( 60.74%) -0.7794* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0009 -0.0001 -0.0005 0.0077 0.0128 423. (0.00581) BD*( 1) C 1 - H 26 ( 39.29%) 0.6268* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.11%) -0.0001 0.4852 -0.0023 0.0013 -0.0003 -0.2563 0.0152 -0.0041 0.0004 0.5222 0.0012 0.0004 -0.0003 -0.6518 -0.0034 -0.0009 -0.0014 -0.0078 -0.0005 0.0033 0.0057 -0.0261 -0.0019 -0.0101 0.0000 0.0127 0.0011 ( 60.71%) -0.7792* H 26 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0001 0.0049 -0.0086 0.0112 424. (0.06893) BD*( 1) C 2 - C 3 ( 52.26%) 0.7229* C 2 s( 34.89%)p 1.86( 65.06%)d 0.00( 0.05%) 0.0002 0.5906 0.0116 0.0044 0.0012 0.6325 0.0096 -0.0088 -0.0043 0.4924 0.0063 -0.0079 -0.0009 -0.0885 -0.0014 0.0011 0.0007 0.0195 -0.0036 -0.0012 0.0018 -0.0033 0.0002 0.0046 -0.0006 -0.0042 0.0058 ( 47.74%) -0.6910* C 3 s( 30.64%)p 2.26( 69.30%)d 0.00( 0.06%) -0.0001 0.5535 0.0055 0.0024 -0.0001 -0.6521 -0.0161 0.0045 0.0031 -0.5091 -0.0097 0.0019 0.0021 0.0906 0.0024 -0.0008 -0.0005 0.0172 0.0110 -0.0033 -0.0008 -0.0024 -0.0017 0.0042 0.0028 -0.0110 -0.0025 425. (0.01130) BD*( 1) C 2 - O 23 ( 65.58%) 0.8098* C 2 s( 30.63%)p 2.26( 69.27%)d 0.00( 0.11%) -0.0000 -0.5519 0.0414 0.0026 0.0025 -0.1155 -0.0027 0.0016 0.0030 0.8197 -0.0645 -0.0074 0.0014 0.0561 -0.0028 -0.0007 -0.0004 0.0100 -0.0007 0.0003 -0.0007 -0.0041 0.0009 0.0258 -0.0061 0.0143 -0.0055 ( 34.42%) -0.5867* O 23 s( 42.76%)p 1.33( 56.77%)d 0.01( 0.46%) -0.0000 -0.6539 0.0091 0.0052 0.0001 0.0987 -0.0047 0.0003 -0.0002 -0.7447 0.0151 -0.0008 0.0013 -0.0558 0.0016 -0.0001 0.0001 0.0151 0.0013 0.0004 0.0001 -0.0082 -0.0006 0.0576 0.0035 0.0318 0.0021 426. (0.13067) BD*( 2) C 2 - O 23 ( 67.39%) 0.8209* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0017 0.0002 0.0002 0.0001 0.1733 0.0047 0.0033 0.0026 -0.0440 -0.0015 -0.0009 -0.0006 0.9825 0.0262 0.0192 0.0156 -0.0066 -0.0010 0.0068 0.0022 -0.0354 -0.0049 -0.0003 0.0001 -0.0052 -0.0011 ( 32.61%) -0.5710* O 23 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0019 -0.0001 0.0000 -0.0000 0.1740 -0.0028 0.0006 -0.0005 -0.0488 0.0007 -0.0002 0.0001 0.9814 -0.0158 0.0037 -0.0026 0.0111 0.0001 -0.0068 -0.0001 0.0605 0.0003 0.0017 0.0000 0.0074 0.0000 427. (0.02091) BD*( 1) C 3 - C 4 ( 49.36%) 0.7025* C 3 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) -0.0000 -0.5836 0.0026 0.0012 -0.0006 -0.7310 0.0014 0.0070 -0.0015 0.3256 -0.0189 -0.0026 -0.0006 0.1331 -0.0006 -0.0013 0.0002 0.0039 0.0115 0.0081 0.0019 -0.0015 -0.0016 -0.0087 -0.0095 0.0214 -0.0002 ( 50.64%) -0.7116* C 4 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 -0.5949 -0.0142 0.0009 -0.0003 0.7348 -0.0132 -0.0092 0.0006 -0.2944 -0.0205 0.0053 -0.0023 -0.1322 0.0018 0.0018 -0.0002 0.0155 0.0075 0.0082 0.0013 -0.0039 -0.0008 -0.0040 -0.0087 0.0248 -0.0020 428. (0.02254) BD*( 1) C 3 - C 8 ( 49.07%) 0.7005* C 3 s( 35.19%)p 1.84( 64.72%)d 0.00( 0.09%) 0.0000 -0.5932 0.0093 0.0014 0.0005 0.1111 -0.0173 -0.0012 -0.0013 -0.7952 0.0073 0.0055 -0.0008 -0.0467 0.0032 0.0002 0.0002 -0.0003 0.0036 0.0045 -0.0022 -0.0018 -0.0010 0.0124 0.0134 0.0223 -0.0001 ( 50.93%) -0.7137* C 8 s( 35.54%)p 1.81( 64.36%)d 0.00( 0.10%) -0.0000 -0.5961 0.0063 0.0005 -0.0007 -0.0550 -0.0227 0.0023 -0.0023 0.7990 -0.0123 -0.0137 0.0015 0.0353 0.0033 -0.0009 0.0004 0.0071 0.0007 0.0051 -0.0030 -0.0033 -0.0002 0.0142 0.0110 0.0243 -0.0037 429. (0.37094) BD*( 2) C 3 - C 8 ( 48.13%) 0.6938* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 0.0004 0.0002 0.0000 -0.1641 0.0007 -0.0021 -0.0004 0.0349 0.0003 0.0005 0.0003 -0.9857 0.0017 -0.0117 -0.0031 -0.0013 -0.0013 0.0040 -0.0033 -0.0077 -0.0087 0.0006 -0.0008 -0.0012 0.0002 ( 51.87%) -0.7202* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0003 0.0007 -0.0001 0.0000 -0.1642 -0.0019 -0.0033 -0.0004 0.0325 0.0000 0.0001 0.0001 -0.9855 -0.0125 -0.0176 -0.0028 0.0024 0.0008 -0.0085 -0.0021 0.0134 0.0044 -0.0011 -0.0002 0.0037 0.0006 430. (0.02320) BD*( 1) C 4 - C 5 ( 50.35%) 0.7096* C 4 s( 35.17%)p 1.84( 64.70%)d 0.00( 0.13%) 0.0001 0.5929 0.0126 0.0006 0.0014 0.6502 -0.0281 -0.0055 0.0003 0.4632 0.0242 -0.0081 0.0029 -0.0899 0.0065 0.0002 -0.0002 0.0214 0.0101 -0.0072 0.0004 -0.0023 -0.0017 0.0003 0.0042 -0.0252 0.0015 ( 49.65%) -0.7046* C 5 s( 38.19%)p 1.62( 61.75%)d 0.00( 0.06%) -0.0001 0.6180 0.0002 0.0002 0.0006 -0.5940 -0.0214 0.0062 0.0013 -0.5064 0.0219 0.0029 -0.0011 0.0851 0.0011 -0.0019 0.0001 0.0172 -0.0077 -0.0037 -0.0009 -0.0014 0.0023 0.0026 -0.0017 -0.0125 -0.0037 431. (0.31786) BD*( 2) C 4 - C 5 ( 52.10%) 0.7218* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 -0.0006 -0.0020 0.0010 0.0001 0.1624 0.0020 0.0023 0.0009 -0.0361 0.0024 -0.0011 -0.0006 0.9856 0.0072 0.0148 0.0035 0.0048 -0.0005 0.0080 0.0028 0.0235 0.0015 0.0003 0.0018 -0.0013 -0.0009 ( 47.90%) -0.6921* C 5 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0002 0.0060 0.0066 -0.0027 0.0001 0.1783 0.0226 -0.0034 0.0012 -0.0380 -0.0064 -0.0003 -0.0019 0.9825 0.0147 0.0095 0.0082 -0.0007 -0.0003 -0.0181 -0.0034 -0.0006 0.0052 -0.0018 0.0009 0.0035 0.0001 432. (0.01471) BD*( 1) C 4 - H 22 ( 37.77%) 0.6146* C 4 s( 29.27%)p 2.41( 70.68%)d 0.00( 0.05%) -0.0003 0.5407 -0.0199 0.0000 -0.0016 0.0953 0.0052 0.0013 -0.0002 -0.8340 -0.0061 -0.0007 0.0040 -0.0460 -0.0007 0.0004 0.0004 -0.0026 -0.0029 -0.0025 0.0014 0.0018 0.0010 -0.0103 -0.0113 -0.0140 -0.0011 ( 62.23%) -0.7889* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0026 0.0005 -0.0018 0.0205 0.0012 433. (0.02834) BD*( 1) C 5 - C 6 ( 49.60%) 0.7043* C 5 s( 38.24%)p 1.61( 61.70%)d 0.00( 0.06%) -0.0000 -0.6184 -0.0031 0.0018 0.0002 0.0205 0.0159 -0.0003 -0.0011 -0.7844 0.0048 0.0050 0.0008 -0.0305 -0.0067 0.0020 0.0010 0.0014 -0.0003 0.0002 0.0024 -0.0012 -0.0000 0.0169 -0.0081 0.0140 0.0052 ( 50.40%) -0.7099* C 6 s( 34.61%)p 1.89( 65.25%)d 0.00( 0.13%) -0.0000 -0.5883 0.0047 0.0008 -0.0013 -0.1150 0.0317 -0.0009 0.0026 0.7979 -0.0051 -0.0123 0.0012 0.0371 -0.0068 0.0008 -0.0004 -0.0014 0.0043 0.0035 -0.0018 -0.0022 -0.0005 0.0219 0.0095 0.0265 -0.0023 434. (0.04210) BD*( 1) C 5 - O 12 ( 68.51%) 0.8277* C 5 s( 23.36%)p 3.27( 76.50%)d 0.01( 0.13%) 0.0002 -0.4833 0.0103 -0.0020 0.0008 -0.7830 0.0105 0.0014 0.0064 0.3544 -0.0203 0.0013 -0.0037 0.1586 -0.0257 0.0013 -0.0013 0.0180 -0.0136 0.0032 -0.0128 -0.0027 0.0057 -0.0190 0.0055 0.0142 -0.0045 ( 31.49%) -0.5611* O 12 s( 32.73%)p 2.05( 67.09%)d 0.01( 0.17%) 0.0001 -0.5721 -0.0013 -0.0003 0.0001 0.7140 -0.0100 -0.0070 0.0001 -0.3540 0.0011 0.0039 0.0015 -0.1886 -0.0052 0.0045 0.0019 0.0280 0.0024 0.0211 0.0021 -0.0179 0.0001 -0.0104 -0.0011 0.0076 0.0021 435. (0.01486) BD*( 1) C 6 - C 7 ( 49.61%) 0.7044* C 6 s( 36.18%)p 1.76( 63.71%)d 0.00( 0.11%) 0.0001 -0.6012 0.0188 0.0002 -0.0001 0.7108 0.0017 -0.0100 0.0003 -0.3348 0.0416 -0.0003 0.0015 -0.1337 0.0015 0.0016 -0.0002 0.0068 0.0088 0.0101 0.0009 -0.0019 -0.0012 -0.0162 -0.0062 0.0241 -0.0024 ( 50.39%) -0.7098* C 7 s( 35.51%)p 1.81( 64.38%)d 0.00( 0.11%) -0.0001 -0.5958 0.0118 0.0013 0.0000 -0.7347 0.0324 0.0101 -0.0001 0.2905 0.0304 -0.0093 0.0023 0.1319 -0.0046 -0.0024 0.0002 0.0156 0.0071 0.0090 0.0007 -0.0040 -0.0006 -0.0057 -0.0092 0.0241 -0.0030 436. (0.31556) BD*( 2) C 6 - C 7 ( 50.78%) 0.7126* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0001 -0.0063 -0.0051 -0.0023 -0.0008 0.1678 0.0018 -0.0002 0.0001 -0.0262 -0.0008 -0.0000 0.0002 0.9850 0.0106 0.0156 0.0029 -0.0014 0.0013 -0.0170 -0.0059 -0.0086 0.0033 -0.0014 -0.0017 0.0020 0.0036 ( 49.22%) -0.7015* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0010 -0.0024 -0.0014 -0.0007 0.1651 0.0015 0.0006 0.0009 -0.0313 -0.0009 -0.0003 -0.0002 0.9853 0.0173 0.0163 0.0027 -0.0023 -0.0009 0.0072 0.0049 -0.0152 -0.0032 0.0009 0.0005 -0.0044 -0.0008 437. (0.01272) BD*( 1) C 6 - H 11 ( 38.82%) 0.6231* C 6 s( 29.05%)p 2.44( 70.90%)d 0.00( 0.04%) 0.0003 -0.5387 -0.0187 -0.0005 0.0013 -0.6717 -0.0116 -0.0017 0.0030 -0.4982 -0.0021 -0.0026 0.0002 0.0976 0.0049 0.0011 0.0001 -0.0108 -0.0116 0.0052 0.0000 0.0017 0.0016 -0.0041 -0.0041 0.0111 0.0020 ( 61.18%) -0.7822* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0007 0.0173 0.0117 -0.0015 438. (0.01544) BD*( 1) C 7 - C 8 ( 50.19%) 0.7084* C 7 s( 35.93%)p 1.78( 63.96%)d 0.00( 0.11%) 0.0001 0.5993 -0.0133 0.0001 -0.0003 -0.6489 0.0376 0.0066 0.0003 -0.4554 -0.0222 0.0108 -0.0016 0.0949 -0.0070 -0.0008 0.0000 0.0184 0.0097 -0.0062 0.0002 -0.0016 -0.0019 -0.0025 0.0049 -0.0249 0.0031 ( 49.81%) -0.7058* C 8 s( 35.80%)p 1.79( 64.10%)d 0.00( 0.10%) 0.0000 0.5981 -0.0151 -0.0005 0.0002 0.6229 0.0095 -0.0114 0.0012 0.4932 -0.0429 -0.0027 -0.0007 -0.0873 -0.0031 0.0019 -0.0003 0.0142 0.0104 -0.0083 0.0014 -0.0013 -0.0020 0.0084 0.0022 -0.0239 0.0041 439. (0.01374) BD*( 1) C 7 - H 10 ( 39.40%) 0.6277* C 7 s( 28.44%)p 2.51( 71.52%)d 0.00( 0.04%) 0.0004 -0.5329 -0.0207 -0.0010 -0.0003 0.0917 0.0013 0.0004 -0.0004 -0.8394 -0.0164 -0.0028 0.0019 -0.0426 -0.0002 -0.0001 0.0002 0.0043 0.0019 -0.0001 -0.0006 -0.0013 -0.0011 0.0145 0.0107 0.0075 0.0039 ( 60.60%) -0.7785* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0010 -0.0023 0.0203 0.0011 440. (0.01401) BD*( 1) C 8 - H 9 ( 39.47%) 0.6282* C 8 s( 28.53%)p 2.50( 71.43%)d 0.00( 0.04%) -0.0004 0.5338 0.0174 0.0009 -0.0009 -0.7615 -0.0119 0.0002 0.0028 0.3393 -0.0007 0.0024 0.0003 0.1382 0.0018 0.0000 -0.0005 -0.0097 -0.0085 -0.0048 -0.0022 0.0017 0.0015 0.0114 0.0058 -0.0088 -0.0029 ( 60.53%) -0.7780* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0007 0.0006 0.0183 -0.0091 -0.0034 441. (0.11923) BD*( 1) O 12 - C 13 ( 30.28%) 0.5503* O 12 s( 30.70%)p 2.25( 69.06%)d 0.01( 0.23%) 0.0001 -0.5541 -0.0021 -0.0003 0.0001 -0.6422 0.0105 0.0062 0.0012 -0.1303 -0.0026 0.0016 0.0008 -0.5109 0.0064 0.0014 0.0021 -0.0141 -0.0016 -0.0380 -0.0018 -0.0181 0.0000 -0.0130 -0.0007 -0.0129 -0.0008 ( 69.72%) -0.8350* C 13 s( 26.71%)p 2.74( 73.15%)d 0.01( 0.15%) -0.0001 -0.5168 -0.0008 -0.0004 0.0014 0.7186 -0.0085 -0.0009 0.0063 0.0766 -0.0181 0.0003 0.0022 0.4561 -0.0271 -0.0001 0.0054 -0.0093 0.0007 -0.0308 0.0064 -0.0020 0.0016 -0.0183 0.0065 -0.0002 -0.0008 442. (0.06079) BD*( 1) C 13 - C 14 ( 50.68%) 0.7119* C 13 s( 39.37%)p 1.54( 60.59%)d 0.00( 0.04%) -0.0002 0.6271 0.0217 0.0017 0.0016 0.6394 0.0209 -0.0084 0.0041 -0.3759 -0.0079 0.0051 -0.0009 -0.2346 0.0023 0.0042 -0.0005 -0.0105 0.0052 -0.0132 0.0013 -0.0002 -0.0027 0.0011 -0.0034 -0.0065 0.0016 ( 49.32%) -0.7023* C 14 s( 25.50%)p 2.92( 74.33%)d 0.01( 0.17%) 0.0003 0.5049 -0.0025 -0.0023 0.0003 -0.6757 0.0098 0.0049 0.0034 0.4394 0.0018 -0.0028 -0.0003 0.3058 0.0050 -0.0008 0.0013 -0.0289 0.0014 -0.0199 0.0003 0.0107 -0.0002 0.0132 -0.0011 -0.0144 0.0013 443. (0.02142) BD*( 1) C 13 - O 21 ( 65.55%) 0.8096* C 13 s( 33.97%)p 1.94( 65.92%)d 0.00( 0.11%) -0.0001 -0.5818 0.0353 0.0021 0.0025 0.0502 0.0021 -0.0020 0.0032 -0.4753 0.0339 0.0045 0.0006 -0.6533 0.0526 0.0061 0.0022 0.0013 -0.0013 0.0041 0.0002 -0.0237 0.0097 0.0112 -0.0011 -0.0150 0.0049 ( 34.45%) -0.5869* O 21 s( 42.35%)p 1.35( 57.09%)d 0.01( 0.56%) -0.0000 -0.6507 -0.0070 0.0066 0.0001 -0.0160 0.0008 -0.0005 0.0001 0.4272 -0.0078 0.0024 -0.0015 0.6229 -0.0102 0.0034 -0.0023 0.0001 0.0003 0.0009 0.0005 -0.0599 -0.0036 0.0215 0.0013 -0.0393 -0.0021 444. (0.20118) BD*( 2) C 13 - O 21 ( 69.68%) 0.8348* C 13 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.17%) -0.0000 0.0025 -0.0041 0.0012 -0.0003 -0.2643 -0.0046 -0.0077 0.0035 -0.7894 -0.0202 -0.0132 0.0146 0.5514 0.0101 0.0090 -0.0085 -0.0033 0.0007 -0.0113 -0.0015 -0.0139 -0.0020 0.0199 0.0012 0.0316 0.0016 ( 30.32%) -0.5506* O 21 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.42%) -0.0000 0.0057 -0.0014 -0.0010 0.0000 -0.2670 0.0017 -0.0015 0.0007 -0.7933 0.0066 -0.0028 0.0016 0.5432 -0.0056 0.0025 -0.0008 0.0089 0.0001 0.0153 -0.0000 0.0229 0.0000 -0.0298 -0.0002 -0.0501 -0.0004 445. (0.00488) BD*( 1) C 14 - C 15 ( 48.33%) 0.6952* C 14 s( 29.89%)p 2.34( 70.04%)d 0.00( 0.07%) 0.0000 -0.5462 0.0248 0.0019 0.0001 -0.6884 0.0184 0.0074 0.0031 -0.1103 -0.0075 0.0017 0.0000 -0.4625 -0.0025 0.0060 0.0016 -0.0056 -0.0009 -0.0201 -0.0018 -0.0096 0.0030 -0.0112 -0.0019 -0.0036 0.0017 ( 51.67%) -0.7188* C 15 s( 29.06%)p 2.44( 70.85%)d 0.00( 0.09%) -0.0003 -0.5385 -0.0252 0.0007 0.0001 0.6938 -0.0048 -0.0134 -0.0023 0.1079 -0.0096 -0.0014 0.0010 0.4636 -0.0154 -0.0081 0.0002 -0.0044 -0.0004 -0.0234 0.0013 -0.0044 0.0012 -0.0181 0.0016 0.0018 -0.0001 446. (0.01351) BD*( 1) C 14 - H 19 ( 38.86%) 0.6234* C 14 s( 22.32%)p 3.48( 77.58%)d 0.00( 0.10%) -0.0002 0.4723 0.0122 0.0028 -0.0000 -0.2165 -0.0064 0.0016 0.0029 -0.8530 -0.0072 -0.0057 -0.0038 -0.0311 0.0089 -0.0009 0.0016 0.0194 0.0004 -0.0040 0.0024 0.0004 0.0008 -0.0179 -0.0057 -0.0165 -0.0006 ( 61.14%) -0.7819* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0015 -0.0001 0.0061 0.0149 0.0021 447. (0.01345) BD*( 1) C 14 - H 20 ( 38.95%) 0.6241* C 14 s( 22.35%)p 3.47( 77.55%)d 0.00( 0.10%) -0.0002 0.4726 0.0120 0.0021 -0.0001 0.1427 -0.0004 0.0036 0.0048 0.2553 0.0121 -0.0003 0.0010 -0.8305 -0.0045 -0.0050 -0.0019 -0.0031 0.0035 -0.0027 -0.0021 -0.0191 -0.0003 -0.0051 0.0003 0.0239 0.0049 ( 61.05%) -0.7813* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0016 -0.0001 0.0001 -0.0038 0.0157 448. (0.00551) BD*( 1) C 15 - H 16 ( 39.99%) 0.6324* C 15 s( 23.42%)p 3.27( 76.49%)d 0.00( 0.10%) 0.0001 -0.4838 0.0077 -0.0007 -0.0002 -0.6670 0.0040 -0.0048 0.0002 0.4586 0.0075 0.0024 0.0003 0.3308 0.0124 0.0011 0.0005 0.0207 0.0012 0.0143 0.0025 -0.0147 0.0023 -0.0074 0.0005 0.0064 0.0014 ( 60.01%) -0.7747* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 0.0133 -0.0077 -0.0045 449. (0.00715) BD*( 1) C 15 - H 17 ( 39.62%) 0.6294* C 15 s( 23.76%)p 3.20( 76.14%)d 0.00( 0.10%) -0.0000 -0.4874 0.0072 -0.0001 0.0000 -0.2339 0.0085 -0.0027 -0.0011 -0.8403 -0.0066 -0.0024 -0.0007 -0.0192 0.0108 0.0009 0.0008 -0.0116 -0.0011 -0.0014 0.0017 0.0012 -0.0013 0.0234 0.0010 0.0163 -0.0001 ( 60.38%) -0.7771* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 0.0051 0.0149 0.0020 450. (0.00711) BD*( 1) C 15 - H 18 ( 39.50%) 0.6285* C 15 s( 23.81%)p 3.20( 76.09%)d 0.00( 0.10%) -0.0000 -0.4879 0.0071 0.0001 0.0001 0.1292 0.0129 -0.0015 -0.0005 0.2655 0.0076 0.0025 0.0012 -0.8207 0.0002 -0.0028 -0.0006 -0.0040 0.0011 0.0093 0.0004 0.0164 -0.0002 0.0001 0.0016 -0.0240 -0.0015 ( 60.50%) -0.7778* H 18 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0010 -0.0001 -0.0011 -0.0036 0.0154 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 100.3 337.6 100.3 339.4 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 96.1 39.3 96.3 37.9 1.4 83.7 217.9 1.4 7. BD ( 2) C 2 - O 23 94.1 278.0 169.7 165.6 89.9 169.6 164.3 89.9 10. BD ( 2) C 3 - C 8 87.1 95.9 170.4 167.8 89.9 170.4 169.1 89.9 12. BD ( 2) C 4 - C 5 96.4 37.5 170.4 168.1 89.9 11.4 346.8 90.8 14. BD ( 1) C 5 - C 6 87.4 95.6 87.5 92.6 3.0 -- -- -- 15. BD ( 1) C 5 - O 12 102.6 334.1 99.1 336.6 4.3 76.5 153.5 1.1 16. BD ( 1) C 6 - C 7 80.5 156.7 -- -- -- 99.3 335.6 1.1 17. BD ( 2) C 6 - C 7 80.5 156.7 170.4 171.0 90.2 170.5 169.0 89.8 19. BD ( 1) C 7 - C 8 83.4 216.8 -- -- -- 96.6 35.7 1.1 22. BD ( 1) O 12 - C 13 53.2 11.2 51.8 11.8 1.4 121.2 184.9 7.7 23. BD ( 1) C 13 - C 14 110.1 327.7 106.8 329.9 3.9 68.5 146.3 1.9 24. BD ( 1) C 13 - O 21 35.1 93.1 36.6 97.0 2.7 -- -- -- 25. BD ( 2) C 13 - O 21 35.1 93.1 123.4 71.3 90.2 57.0 251.3 89.8 26. BD ( 1) C 14 - C 15 56.3 9.2 -- -- -- 122.9 188.3 1.1 27. BD ( 1) C 14 - H 19 92.7 255.1 91.4 255.9 1.6 -- -- -- 28. BD ( 1) C 14 - H 20 161.5 62.6 159.9 60.7 1.7 -- -- -- 30. BD ( 1) C 15 - H 17 88.4 74.6 89.6 74.9 1.2 -- -- -- 31. BD ( 1) C 15 - H 18 19.5 243.5 20.6 243.2 1.2 -- -- -- 46. LP ( 1) O 12 -- -- 137.1 275.9 -- -- -- -- 47. LP ( 2) O 12 -- -- 127.2 70.3 -- -- -- -- 48. LP ( 1) O 21 -- -- 35.6 94.4 -- -- -- -- 49. LP ( 2) O 21 -- -- 79.8 348.3 -- -- -- -- 50. LP ( 1) O 23 -- -- 93.6 275.1 -- -- -- -- 51. LP ( 2) O 23 -- -- 99.6 7.2 -- -- -- -- 426. BD*( 2) C 2 - O 23 94.1 278.0 169.7 165.6 89.9 169.6 164.3 89.9 429. BD*( 2) C 3 - C 8 87.1 95.9 170.4 167.8 89.9 170.4 169.1 89.9 431. BD*( 2) C 4 - C 5 96.4 37.5 170.4 168.1 89.9 11.4 346.8 90.8 436. BD*( 2) C 6 - C 7 80.5 156.7 170.4 171.0 90.2 170.5 169.0 89.8 441. BD*( 1) O 12 - C 13 53.2 11.2 51.8 11.8 1.4 121.2 184.9 7.7 444. BD*( 2) C 13 - O 21 35.1 93.1 123.4 71.3 90.2 57.0 251.3 89.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 97. RY*( 2) C 3 1.54 1.95 0.049 1. BD ( 1) C 1 - C 2 /383. RY*( 1) O 23 0.98 1.55 0.035 1. BD ( 1) C 1 - C 2 /425. BD*( 1) C 2 - O 23 0.69 1.25 0.026 1. BD ( 1) C 1 - C 2 /427. BD*( 1) C 3 - C 4 2.29 1.20 0.047 2. BD ( 1) C 1 - H 24 /424. BD*( 1) C 2 - C 3 3.85 0.94 0.054 2. BD ( 1) C 1 - H 24 /425. BD*( 1) C 2 - O 23 0.92 1.12 0.029 3. BD ( 1) C 1 - H 25 /425. BD*( 1) C 2 - O 23 1.90 1.12 0.041 3. BD ( 1) C 1 - H 25 /426. BD*( 2) C 2 - O 23 4.83 0.53 0.046 4. BD ( 1) C 1 - H 26 /425. BD*( 1) C 2 - O 23 1.86 1.13 0.041 4. BD ( 1) C 1 - H 26 /426. BD*( 2) C 2 - O 23 4.87 0.53 0.047 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 1 1.05 1.52 0.036 5. BD ( 1) C 2 - C 3 /108. RY*( 13) C 3 0.50 5.39 0.047 5. BD ( 1) C 2 - C 3 /118. RY*( 1) C 4 1.60 1.93 0.050 5. BD ( 1) C 2 - C 3 /206. RY*( 1) C 8 1.10 1.97 0.042 5. BD ( 1) C 2 - C 3 /383. RY*( 1) O 23 1.31 1.56 0.040 5. BD ( 1) C 2 - C 3 /421. BD*( 1) C 1 - H 24 0.74 1.06 0.025 5. BD ( 1) C 2 - C 3 /425. BD*( 1) C 2 - O 23 0.82 1.26 0.029 5. BD ( 1) C 2 - C 3 /427. BD*( 1) C 3 - C 4 1.82 1.21 0.042 5. BD ( 1) C 2 - C 3 /428. BD*( 1) C 3 - C 8 2.24 1.22 0.047 5. BD ( 1) C 2 - C 3 /430. BD*( 1) C 4 - C 5 2.21 1.23 0.047 5. BD ( 1) C 2 - C 3 /438. BD*( 1) C 7 - C 8 2.14 1.22 0.046 6. BD ( 1) C 2 - O 23 / 74. RY*( 1) C 2 1.73 2.10 0.054 6. BD ( 1) C 2 - O 23 / 97. RY*( 2) C 3 0.86 2.39 0.040 6. BD ( 1) C 2 - O 23 /420. BD*( 1) C 1 - C 2 0.75 1.46 0.030 6. BD ( 1) C 2 - O 23 /424. BD*( 1) C 2 - C 3 1.08 1.50 0.037 6. BD ( 1) C 2 - O 23 /428. BD*( 1) C 3 - C 8 1.34 1.64 0.042 7. BD ( 2) C 2 - O 23 /422. BD*( 1) C 1 - H 25 1.61 0.76 0.031 7. BD ( 2) C 2 - O 23 /423. BD*( 1) C 1 - H 26 1.63 0.76 0.032 7. BD ( 2) C 2 - O 23 /429. BD*( 2) C 3 - C 8 4.93 0.40 0.044 8. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 2 1.69 1.72 0.048 8. BD ( 1) C 3 - C 4 /140. RY*( 1) C 5 1.05 1.97 0.041 8. BD ( 1) C 3 - C 4 /141. RY*( 2) C 5 1.56 1.97 0.050 8. BD ( 1) C 3 - C 4 /143. RY*( 4) C 5 0.59 2.06 0.031 8. BD ( 1) C 3 - C 4 /206. RY*( 1) C 8 0.76 2.01 0.035 8. BD ( 1) C 3 - C 4 /207. RY*( 2) C 8 0.57 2.14 0.031 8. BD ( 1) C 3 - C 4 /420. BD*( 1) C 1 - C 2 1.96 1.08 0.041 8. BD ( 1) C 3 - C 4 /424. BD*( 1) C 2 - C 3 1.62 1.12 0.039 8. BD ( 1) C 3 - C 4 /428. BD*( 1) C 3 - C 8 3.67 1.26 0.061 8. BD ( 1) C 3 - C 4 /430. BD*( 1) C 4 - C 5 2.85 1.27 0.054 8. BD ( 1) C 3 - C 4 /432. BD*( 1) C 4 - H 22 1.31 1.13 0.034 8. BD ( 1) C 3 - C 4 /434. BD*( 1) C 5 - O 12 4.34 1.01 0.059 8. BD ( 1) C 3 - C 4 /440. BD*( 1) C 8 - H 9 2.68 1.13 0.049 9. BD ( 1) C 3 - C 8 / 76. RY*( 3) C 2 0.52 2.79 0.034 9. BD ( 1) C 3 - C 8 /118. RY*( 1) C 4 1.28 1.99 0.045 9. BD ( 1) C 3 - C 8 /184. RY*( 1) C 7 1.50 1.95 0.048 9. BD ( 1) C 3 - C 8 /185. RY*( 2) C 7 1.49 1.99 0.049 9. BD ( 1) C 3 - C 8 /424. BD*( 1) C 2 - C 3 1.66 1.13 0.039 9. BD ( 1) C 3 - C 8 /425. BD*( 1) C 2 - O 23 1.56 1.32 0.041 9. BD ( 1) C 3 - C 8 /427. BD*( 1) C 3 - C 4 3.73 1.26 0.061 9. BD ( 1) C 3 - C 8 /432. BD*( 1) C 4 - H 22 2.34 1.14 0.046 9. BD ( 1) C 3 - C 8 /438. BD*( 1) C 7 - C 8 2.94 1.27 0.055 9. BD ( 1) C 3 - C 8 /439. BD*( 1) C 7 - H 10 2.32 1.13 0.046 9. BD ( 1) C 3 - C 8 /440. BD*( 1) C 8 - H 9 1.15 1.13 0.032 10. BD ( 2) C 3 - C 8 /121. RY*( 4) C 4 1.37 0.84 0.033 10. BD ( 2) C 3 - C 8 /186. RY*( 3) C 7 1.19 0.80 0.030 10. BD ( 2) C 3 - C 8 /426. BD*( 2) C 2 - O 23 18.21 0.28 0.067 10. BD ( 2) C 3 - C 8 /431. BD*( 2) C 4 - C 5 19.82 0.28 0.068 10. BD ( 2) C 3 - C 8 /436. BD*( 2) C 6 - C 7 19.04 0.28 0.066 11. BD ( 1) C 4 - C 5 / 96. RY*( 1) C 3 2.19 2.09 0.061 11. BD ( 1) C 4 - C 5 /162. RY*( 1) C 6 1.22 2.05 0.045 11. BD ( 1) C 4 - C 5 /163. RY*( 2) C 6 0.89 1.91 0.037 11. BD ( 1) C 4 - C 5 /243. RY*( 1) O 12 0.99 1.36 0.033 11. BD ( 1) C 4 - C 5 /424. BD*( 1) C 2 - C 3 2.73 1.15 0.051 11. BD ( 1) C 4 - C 5 /427. BD*( 1) C 3 - C 4 3.23 1.28 0.057 11. BD ( 1) C 4 - C 5 /432. BD*( 1) C 4 - H 22 1.28 1.16 0.034 11. BD ( 1) C 4 - C 5 /433. BD*( 1) C 5 - C 6 4.19 1.28 0.065 11. BD ( 1) C 4 - C 5 /437. BD*( 1) C 6 - H 11 2.08 1.15 0.044 11. BD ( 1) C 4 - C 5 /441. BD*( 1) O 12 - C 13 1.50 1.05 0.036 12. BD ( 2) C 4 - C 5 /165. RY*( 4) C 6 0.55 1.34 0.027 12. BD ( 2) C 4 - C 5 /244. RY*( 2) O 12 0.59 1.05 0.024 12. BD ( 2) C 4 - C 5 /429. BD*( 2) C 3 - C 8 19.04 0.29 0.067 12. BD ( 2) C 4 - C 5 /436. BD*( 2) C 6 - C 7 20.50 0.29 0.069 12. BD ( 2) C 4 - C 5 /441. BD*( 1) O 12 - C 13 1.59 0.59 0.029 13. BD ( 1) C 4 - H 22 / 96. RY*( 1) C 3 0.83 1.88 0.035 13. BD ( 1) C 4 - H 22 / 97. RY*( 2) C 3 0.51 1.83 0.027 13. BD ( 1) C 4 - H 22 / 98. RY*( 3) C 3 0.63 2.12 0.033 13. BD ( 1) C 4 - H 22 /140. RY*( 1) C 5 1.30 1.79 0.043 13. BD ( 1) C 4 - H 22 /149. RY*( 10) C 5 0.61 2.60 0.036 13. BD ( 1) C 4 - H 22 /427. BD*( 1) C 3 - C 4 1.04 1.08 0.030 13. BD ( 1) C 4 - H 22 /428. BD*( 1) C 3 - C 8 4.32 1.08 0.061 13. BD ( 1) C 4 - H 22 /430. BD*( 1) C 4 - C 5 0.84 1.09 0.027 13. BD ( 1) C 4 - H 22 /433. BD*( 1) C 5 - C 6 4.28 1.07 0.061 13. BD ( 1) C 4 - H 22 /434. BD*( 1) C 5 - O 12 1.40 0.83 0.030 14. BD ( 1) C 5 - C 6 /118. RY*( 1) C 4 0.65 2.00 0.032 14. BD ( 1) C 5 - C 6 /119. RY*( 2) C 4 1.76 1.87 0.051 14. BD ( 1) C 5 - C 6 /184. RY*( 1) C 7 1.29 1.96 0.045 14. BD ( 1) C 5 - C 6 /185. RY*( 2) C 7 1.39 2.01 0.047 14. BD ( 1) C 5 - C 6 /243. RY*( 1) O 12 0.92 1.36 0.032 14. BD ( 1) C 5 - C 6 /430. BD*( 1) C 4 - C 5 4.28 1.30 0.066 14. BD ( 1) C 5 - C 6 /432. BD*( 1) C 4 - H 22 2.14 1.15 0.044 14. BD ( 1) C 5 - C 6 /435. BD*( 1) C 6 - C 7 2.81 1.28 0.054 14. BD ( 1) C 5 - C 6 /437. BD*( 1) C 6 - H 11 1.07 1.15 0.031 14. BD ( 1) C 5 - C 6 /439. BD*( 1) C 7 - H 10 2.29 1.15 0.046 14. BD ( 1) C 5 - C 6 /441. BD*( 1) O 12 - C 13 0.52 1.05 0.021 15. BD ( 1) C 5 - O 12 /118. RY*( 1) C 4 0.60 2.17 0.032 15. BD ( 1) C 5 - O 12 /265. RY*( 1) C 13 1.70 1.95 0.051 15. BD ( 1) C 5 - O 12 /271. RY*( 7) C 13 0.55 1.74 0.028 15. BD ( 1) C 5 - O 12 /427. BD*( 1) C 3 - C 4 1.38 1.45 0.040 15. BD ( 1) C 5 - O 12 /430. BD*( 1) C 4 - C 5 0.51 1.47 0.025 15. BD ( 1) C 5 - O 12 /433. BD*( 1) C 5 - C 6 0.51 1.45 0.024 15. BD ( 1) C 5 - O 12 /435. BD*( 1) C 6 - C 7 1.14 1.45 0.036 15. BD ( 1) C 5 - O 12 /442. BD*( 1) C 13 - C 14 1.51 1.27 0.040 16. BD ( 1) C 6 - C 7 /140. RY*( 1) C 5 0.68 1.99 0.033 16. BD ( 1) C 6 - C 7 /141. RY*( 2) C 5 1.16 1.99 0.043 16. BD ( 1) C 6 - C 7 /142. RY*( 3) C 5 0.71 1.97 0.033 16. BD ( 1) C 6 - C 7 /206. RY*( 1) C 8 1.18 2.03 0.044 16. BD ( 1) C 6 - C 7 /207. RY*( 2) C 8 1.46 2.16 0.050 16. BD ( 1) C 6 - C 7 /433. BD*( 1) C 5 - C 6 2.90 1.27 0.054 16. BD ( 1) C 6 - C 7 /434. BD*( 1) C 5 - O 12 4.79 1.02 0.063 16. BD ( 1) C 6 - C 7 /437. BD*( 1) C 6 - H 11 1.19 1.14 0.033 16. BD ( 1) C 6 - C 7 /438. BD*( 1) C 7 - C 8 2.74 1.28 0.053 16. BD ( 1) C 6 - C 7 /439. BD*( 1) C 7 - H 10 0.92 1.14 0.029 16. BD ( 1) C 6 - C 7 /440. BD*( 1) C 8 - H 9 2.47 1.14 0.047 17. BD ( 2) C 6 - C 7 /208. RY*( 3) C 8 1.01 0.76 0.027 17. BD ( 2) C 6 - C 7 /429. BD*( 2) C 3 - C 8 20.92 0.28 0.069 17. BD ( 2) C 6 - C 7 /431. BD*( 2) C 4 - C 5 19.74 0.29 0.067 18. BD ( 1) C 6 - H 11 /140. RY*( 1) C 5 1.43 1.80 0.046 18. BD ( 1) C 6 - H 11 /147. RY*( 8) C 5 0.53 3.03 0.036 18. BD ( 1) C 6 - H 11 /184. RY*( 1) C 7 1.31 1.77 0.043 18. BD ( 1) C 6 - H 11 /188. RY*( 5) C 7 0.51 2.30 0.031 18. BD ( 1) C 6 - H 11 /430. BD*( 1) C 4 - C 5 4.03 1.10 0.060 18. BD ( 1) C 6 - H 11 /433. BD*( 1) C 5 - C 6 0.63 1.08 0.023 18. BD ( 1) C 6 - H 11 /434. BD*( 1) C 5 - O 12 1.03 0.84 0.026 18. BD ( 1) C 6 - H 11 /435. BD*( 1) C 6 - C 7 0.84 1.09 0.027 18. BD ( 1) C 6 - H 11 /438. BD*( 1) C 7 - C 8 3.74 1.09 0.057 18. BD ( 1) C 6 - H 11 /439. BD*( 1) C 7 - H 10 0.51 0.95 0.020 19. BD ( 1) C 7 - C 8 / 96. RY*( 1) C 3 0.54 2.08 0.030 19. BD ( 1) C 7 - C 8 / 97. RY*( 2) C 3 1.87 2.02 0.055 19. BD ( 1) C 7 - C 8 /162. RY*( 1) C 6 1.18 2.04 0.044 19. BD ( 1) C 7 - C 8 /163. RY*( 2) C 6 1.17 1.90 0.042 19. BD ( 1) C 7 - C 8 /164. RY*( 3) C 6 0.66 1.95 0.032 19. BD ( 1) C 7 - C 8 /424. BD*( 1) C 2 - C 3 3.46 1.14 0.057 19. BD ( 1) C 7 - C 8 /428. BD*( 1) C 3 - C 8 3.33 1.27 0.058 19. BD ( 1) C 7 - C 8 /435. BD*( 1) C 6 - C 7 2.72 1.27 0.053 19. BD ( 1) C 7 - C 8 /437. BD*( 1) C 6 - H 11 2.49 1.14 0.048 19. BD ( 1) C 7 - C 8 /439. BD*( 1) C 7 - H 10 1.02 1.13 0.030 19. BD ( 1) C 7 - C 8 /440. BD*( 1) C 8 - H 9 1.06 1.14 0.031 20. BD ( 1) C 7 - H 10 /162. RY*( 1) C 6 1.64 1.85 0.049 20. BD ( 1) C 7 - H 10 /206. RY*( 1) C 8 1.44 1.84 0.046 20. BD ( 1) C 7 - H 10 /428. BD*( 1) C 3 - C 8 3.81 1.09 0.057 20. BD ( 1) C 7 - H 10 /433. BD*( 1) C 5 - C 6 3.60 1.08 0.056 20. BD ( 1) C 7 - H 10 /435. BD*( 1) C 6 - C 7 0.59 1.09 0.023 20. BD ( 1) C 7 - H 10 /438. BD*( 1) C 7 - C 8 0.60 1.09 0.023 21. BD ( 1) C 8 - H 9 / 96. RY*( 1) C 3 1.83 1.90 0.053 21. BD ( 1) C 8 - H 9 /184. RY*( 1) C 7 1.37 1.77 0.044 21. BD ( 1) C 8 - H 9 /427. BD*( 1) C 3 - C 4 4.26 1.09 0.061 21. BD ( 1) C 8 - H 9 /428. BD*( 1) C 3 - C 8 0.77 1.09 0.026 21. BD ( 1) C 8 - H 9 /435. BD*( 1) C 6 - C 7 3.79 1.09 0.058 21. BD ( 1) C 8 - H 9 /438. BD*( 1) C 7 - C 8 0.68 1.09 0.024 21. BD ( 1) C 8 - H 9 /439. BD*( 1) C 7 - H 10 0.50 0.95 0.020 22. BD ( 1) O 12 - C 13 /141. RY*( 2) C 5 1.61 2.18 0.053 22. BD ( 1) O 12 - C 13 /287. RY*( 1) C 14 0.62 1.89 0.031 22. BD ( 1) O 12 - C 13 /430. BD*( 1) C 4 - C 5 1.14 1.47 0.037 22. BD ( 1) O 12 - C 13 /431. BD*( 2) C 4 - C 5 0.94 0.92 0.029 22. BD ( 1) O 12 - C 13 /445. BD*( 1) C 14 - C 15 1.14 1.28 0.034 23. BD ( 1) C 13 - C 14 /244. RY*( 2) O 12 1.37 1.44 0.040 23. BD ( 1) C 13 - C 14 /309. RY*( 1) C 15 0.81 1.42 0.030 23. BD ( 1) C 13 - C 14 /356. RY*( 1) O 21 0.94 1.62 0.035 23. BD ( 1) C 13 - C 14 /434. BD*( 1) C 5 - O 12 3.73 0.97 0.054 23. BD ( 1) C 13 - C 14 /443. BD*( 1) C 13 - O 21 1.53 1.28 0.040 23. BD ( 1) C 13 - C 14 /448. BD*( 1) C 15 - H 16 1.42 1.06 0.035 24. BD ( 1) C 13 - O 21 /265. RY*( 1) C 13 1.66 2.17 0.054 24. BD ( 1) C 13 - O 21 /442. BD*( 1) C 13 - C 14 1.46 1.49 0.042 25. BD ( 2) C 13 - O 21 /444. BD*( 2) C 13 - O 21 0.57 0.40 0.014 25. BD ( 2) C 13 - O 21 /446. BD*( 1) C 14 - H 19 1.29 0.78 0.028 25. BD ( 2) C 13 - O 21 /447. BD*( 1) C 14 - H 20 1.25 0.78 0.028 26. BD ( 1) C 14 - C 15 /265. RY*( 1) C 13 1.16 1.68 0.040 26. BD ( 1) C 14 - C 15 /441. BD*( 1) O 12 - C 13 3.01 0.95 0.049 26. BD ( 1) C 14 - C 15 /442. BD*( 1) C 13 - C 14 0.59 1.00 0.022 26. BD ( 1) C 14 - C 15 /446. BD*( 1) C 14 - H 19 0.61 1.01 0.022 26. BD ( 1) C 14 - C 15 /447. BD*( 1) C 14 - H 20 0.60 1.01 0.022 27. BD ( 1) C 14 - H 19 /443. BD*( 1) C 13 - O 21 2.55 1.13 0.048 27. BD ( 1) C 14 - H 19 /444. BD*( 2) C 13 - O 21 5.50 0.51 0.049 27. BD ( 1) C 14 - H 19 /449. BD*( 1) C 15 - H 17 2.56 0.91 0.043 28. BD ( 1) C 14 - H 20 /443. BD*( 1) C 13 - O 21 2.68 1.13 0.049 28. BD ( 1) C 14 - H 20 /444. BD*( 2) C 13 - O 21 5.28 0.51 0.048 28. BD ( 1) C 14 - H 20 /450. BD*( 1) C 15 - H 18 2.53 0.91 0.043 29. BD ( 1) C 15 - H 16 /442. BD*( 1) C 13 - C 14 2.96 0.88 0.046 30. BD ( 1) C 15 - H 17 /288. RY*( 2) C 14 0.54 1.45 0.025 30. BD ( 1) C 15 - H 17 /446. BD*( 1) C 14 - H 19 2.86 0.88 0.045 31. BD ( 1) C 15 - H 18 /288. RY*( 2) C 14 0.57 1.45 0.026 31. BD ( 1) C 15 - H 18 /447. BD*( 1) C 14 - H 20 2.89 0.88 0.045 32. CR ( 1) C 1 / 75. RY*( 2) C 2 0.81 11.79 0.087 32. CR ( 1) C 1 / 76. RY*( 3) C 2 0.59 12.11 0.076 32. CR ( 1) C 1 /405. RY*( 1) H 24 0.58 11.02 0.071 33. CR ( 1) C 2 / 53. RY*( 2) C 1 0.53 11.04 0.069 33. CR ( 1) C 2 / 96. RY*( 1) C 3 0.84 11.50 0.088 33. CR ( 1) C 2 /428. BD*( 1) C 3 - C 8 0.70 10.70 0.078 34. CR ( 1) C 3 / 75. RY*( 2) C 2 1.11 11.81 0.102 34. CR ( 1) C 3 /119. RY*( 2) C 4 1.30 11.19 0.108 34. CR ( 1) C 3 /207. RY*( 2) C 8 1.08 11.49 0.100 34. CR ( 1) C 3 /430. BD*( 1) C 4 - C 5 0.60 10.62 0.072 34. CR ( 1) C 3 /438. BD*( 1) C 7 - C 8 0.65 10.61 0.074 35. CR ( 1) C 4 / 97. RY*( 2) C 3 1.75 11.34 0.126 35. CR ( 1) C 4 /141. RY*( 2) C 5 1.28 11.31 0.107 35. CR ( 1) C 4 /142. RY*( 3) C 5 0.94 11.29 0.092 35. CR ( 1) C 4 /378. RY*( 1) H 22 0.52 11.43 0.069 35. CR ( 1) C 4 /424. BD*( 1) C 2 - C 3 0.61 10.46 0.073 35. CR ( 1) C 4 /428. BD*( 1) C 3 - C 8 0.88 10.59 0.087 35. CR ( 1) C 4 /433. BD*( 1) C 5 - C 6 1.03 10.59 0.094 35. CR ( 1) C 4 /434. BD*( 1) C 5 - O 12 0.58 10.34 0.070 36. CR ( 1) C 5 /119. RY*( 2) C 4 1.11 11.26 0.100 36. CR ( 1) C 5 /163. RY*( 2) C 6 1.52 11.30 0.117 36. CR ( 1) C 5 /427. BD*( 1) C 3 - C 4 0.66 10.67 0.076 36. CR ( 1) C 5 /430. BD*( 1) C 4 - C 5 0.97 10.69 0.091 36. CR ( 1) C 5 /433. BD*( 1) C 5 - C 6 0.74 10.67 0.080 36. CR ( 1) C 5 /434. BD*( 1) C 5 - O 12 1.45 10.42 0.111 36. CR ( 1) C 5 /435. BD*( 1) C 6 - C 7 0.58 10.68 0.071 36. CR ( 1) C 5 /441. BD*( 1) O 12 - C 13 0.91 10.44 0.089 37. CR ( 1) C 6 /140. RY*( 1) C 5 0.51 11.32 0.068 37. CR ( 1) C 6 /141. RY*( 2) C 5 1.75 11.32 0.126 37. CR ( 1) C 6 /185. RY*( 2) C 7 1.48 11.33 0.116 37. CR ( 1) C 6 /430. BD*( 1) C 4 - C 5 0.90 10.62 0.088 37. CR ( 1) C 6 /434. BD*( 1) C 5 - O 12 0.67 10.35 0.075 37. CR ( 1) C 6 /438. BD*( 1) C 7 - C 8 0.76 10.61 0.080 38. CR ( 1) C 7 /163. RY*( 2) C 6 0.88 11.23 0.089 38. CR ( 1) C 7 /164. RY*( 3) C 6 0.67 11.28 0.078 38. CR ( 1) C 7 /207. RY*( 2) C 8 1.56 11.49 0.120 38. CR ( 1) C 7 /428. BD*( 1) C 3 - C 8 0.76 10.60 0.081 38. CR ( 1) C 7 /433. BD*( 1) C 5 - C 6 0.65 10.60 0.074 39. CR ( 1) C 8 / 96. RY*( 1) C 3 1.27 11.41 0.107 39. CR ( 1) C 8 / 97. RY*( 2) C 3 1.05 11.35 0.098 39. CR ( 1) C 8 /185. RY*( 2) C 7 1.55 11.32 0.118 39. CR ( 1) C 8 /424. BD*( 1) C 2 - C 3 0.77 10.47 0.082 39. CR ( 1) C 8 /427. BD*( 1) C 3 - C 4 0.79 10.60 0.082 39. CR ( 1) C 8 /435. BD*( 1) C 6 - C 7 0.73 10.60 0.079 40. CR ( 1) O 12 /140. RY*( 1) C 5 1.89 20.25 0.175 40. CR ( 1) O 12 /265. RY*( 1) C 13 1.13 20.03 0.135 40. CR ( 1) O 12 /266. RY*( 2) C 13 1.33 20.59 0.148 41. CR ( 1) C 13 /289. RY*( 3) C 14 0.55 10.98 0.070 41. CR ( 1) C 13 /434. BD*( 1) C 5 - O 12 1.25 10.50 0.103 41. CR ( 1) C 13 /441. BD*( 1) O 12 - C 13 0.59 10.52 0.072 42. CR ( 1) C 14 /266. RY*( 2) C 13 0.73 11.67 0.082 42. CR ( 1) C 14 /271. RY*( 7) C 13 0.81 10.90 0.084 42. CR ( 1) C 14 /443. BD*( 1) C 13 - O 21 0.76 10.68 0.081 43. CR ( 1) C 15 /287. RY*( 1) C 14 0.81 11.01 0.084 44. CR ( 1) O 21 /265. RY*( 1) C 13 7.19 19.91 0.339 44. CR ( 1) O 21 /442. BD*( 1) C 13 - C 14 0.71 19.22 0.106 45. CR ( 1) O 23 / 74. RY*( 1) C 2 6.41 19.87 0.320 45. CR ( 1) O 23 /420. BD*( 1) C 1 - C 2 0.56 19.22 0.094 45. CR ( 1) O 23 /424. BD*( 1) C 2 - C 3 0.54 19.27 0.093 46. LP ( 1) O 12 /140. RY*( 1) C 5 1.79 1.84 0.052 46. LP ( 1) O 12 /265. RY*( 1) C 13 1.91 1.62 0.050 46. LP ( 1) O 12 /266. RY*( 2) C 13 0.95 2.18 0.041 46. LP ( 1) O 12 /431. BD*( 2) C 4 - C 5 3.85 0.59 0.045 46. LP ( 1) O 12 /433. BD*( 1) C 5 - C 6 3.29 1.12 0.054 46. LP ( 1) O 12 /442. BD*( 1) C 13 - C 14 0.63 0.94 0.022 46. LP ( 1) O 12 /443. BD*( 1) C 13 - O 21 7.79 1.19 0.087 46. LP ( 1) O 12 /445. BD*( 1) C 14 - C 15 0.54 0.94 0.020 47. LP ( 2) O 12 /144. RY*( 5) C 5 0.80 3.01 0.046 47. LP ( 2) O 12 /267. RY*( 3) C 13 1.11 2.65 0.051 47. LP ( 2) O 12 /430. BD*( 1) C 4 - C 5 3.74 0.92 0.055 47. LP ( 2) O 12 /431. BD*( 2) C 4 - C 5 7.33 0.37 0.048 47. LP ( 2) O 12 /433. BD*( 1) C 5 - C 6 3.75 0.90 0.054 47. LP ( 2) O 12 /444. BD*( 2) C 13 - O 21 42.18 0.34 0.108 48. LP ( 1) O 21 /265. RY*( 1) C 13 18.48 1.76 0.161 48. LP ( 1) O 21 /283. RY*( 19) C 13 1.08 3.66 0.057 48. LP ( 1) O 21 /285. RY*( 21) C 13 0.53 3.55 0.039 48. LP ( 1) O 21 /441. BD*( 1) O 12 - C 13 1.14 1.03 0.031 48. LP ( 1) O 21 /442. BD*( 1) C 13 - C 14 2.32 1.08 0.045 49. LP ( 2) O 21 /266. RY*( 2) C 13 0.62 1.89 0.032 49. LP ( 2) O 21 /268. RY*( 4) C 13 1.56 3.12 0.065 49. LP ( 2) O 21 /431. BD*( 2) C 4 - C 5 0.67 0.30 0.013 49. LP ( 2) O 21 /441. BD*( 1) O 12 - C 13 38.45 0.60 0.137 49. LP ( 2) O 21 /442. BD*( 1) C 13 - C 14 18.72 0.65 0.101 50. LP ( 1) O 23 / 74. RY*( 1) C 2 15.66 1.71 0.146 50. LP ( 1) O 23 / 94. RY*( 21) C 2 0.85 3.02 0.046 50. LP ( 1) O 23 /420. BD*( 1) C 1 - C 2 1.53 1.07 0.036 50. LP ( 1) O 23 /424. BD*( 1) C 2 - C 3 1.80 1.11 0.040 51. LP ( 2) O 23 / 75. RY*( 2) C 2 0.91 2.02 0.039 51. LP ( 2) O 23 / 76. RY*( 3) C 2 1.47 2.35 0.054 51. LP ( 2) O 23 /420. BD*( 1) C 1 - C 2 20.54 0.65 0.104 51. LP ( 2) O 23 /424. BD*( 1) C 2 - C 3 19.87 0.69 0.106 426. BD*( 2) C 2 - O 23 /384. RY*( 2) O 23 0.60 0.74 0.074 426. BD*( 2) C 2 - O 23 /422. BD*( 1) C 1 - H 25 0.56 0.37 0.049 426. BD*( 2) C 2 - O 23 /423. BD*( 1) C 1 - H 26 0.57 0.37 0.049 429. BD*( 2) C 3 - C 8 / 99. RY*( 4) C 3 1.02 0.84 0.061 429. BD*( 2) C 3 - C 8 /208. RY*( 3) C 8 2.66 0.47 0.073 431. BD*( 2) C 4 - C 5 /121. RY*( 4) C 4 1.77 0.56 0.070 431. BD*( 2) C 4 - C 5 /441. BD*( 1) O 12 - C 13 0.75 0.30 0.029 436. BD*( 2) C 6 - C 7 /186. RY*( 3) C 7 1.61 0.52 0.065 441. BD*( 1) O 12 - C 13 /245. RY*( 3) O 12 0.59 0.57 0.066 441. BD*( 1) O 12 - C 13 /266. RY*( 2) C 13 1.47 1.29 0.156 441. BD*( 1) O 12 - C 13 /289. RY*( 3) C 14 0.58 0.46 0.060 441. BD*( 1) O 12 - C 13 /443. BD*( 1) C 13 - O 21 0.51 0.30 0.041 441. BD*( 1) O 12 - C 13 /445. BD*( 1) C 14 - C 15 2.61 0.05 0.043 441. BD*( 1) O 12 - C 13 /446. BD*( 1) C 14 - H 19 0.61 0.06 0.021 441. BD*( 1) O 12 - C 13 /447. BD*( 1) C 14 - H 20 0.73 0.06 0.023 441. BD*( 1) O 12 - C 13 /448. BD*( 1) C 15 - H 16 0.51 0.08 0.022 444. BD*( 2) C 13 - O 21 /267. RY*( 3) C 13 0.81 2.31 0.121 444. BD*( 2) C 13 - O 21 /357. RY*( 2) O 21 0.53 0.73 0.055 444. BD*( 2) C 13 - O 21 /446. BD*( 1) C 14 - H 19 0.89 0.38 0.050 444. BD*( 2) C 13 - O 21 /447. BD*( 1) C 14 - H 20 0.86 0.38 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H12O3) 1. BD ( 1) C 1 - C 2 1.98918 -0.64793 427(v),97(v),383(v),425(g) 2. BD ( 1) C 1 - H 24 1.98872 -0.51545 424(v),425(v) 3. BD ( 1) C 1 - H 25 1.97263 -0.52106 426(v),425(v) 4. BD ( 1) C 1 - H 26 1.97230 -0.52118 426(v),425(v) 5. BD ( 1) C 2 - C 3 1.97718 -0.65988 428(g),430(v),438(v),427(g) 118(v),383(v),206(v),52(v) 425(g),421(v),108(g) 6. BD ( 1) C 2 - O 23 1.99497 -1.08430 74(g),428(v),424(g),97(v) 420(g) 7. BD ( 2) C 2 - O 23 1.97246 -0.38321 429(v),423(v),422(v) 8. BD ( 1) C 3 - C 4 1.96850 -0.70323 434(v),428(g),430(g),440(v) 420(v),74(v),424(g),141(v) 432(g),140(v),206(v),143(v) 207(v) 9. BD ( 1) C 3 - C 8 1.97480 -0.71238 427(g),438(g),432(v),439(v) 424(g),425(v),184(v),185(v) 118(v),440(g),76(v) 10. BD ( 2) C 3 - C 8 1.64958 -0.26725 426(v),431(v),436(v),121(v) 186(v) 11. BD ( 1) C 4 - C 5 1.97504 -0.72885 433(g),427(g),424(v),96(v) 437(v),441(v),432(g),162(v) 243(v),163(v) 12. BD ( 2) C 4 - C 5 1.65489 -0.27516 436(v),429(v),441(v),244(v) 165(v) 13. BD ( 1) C 4 - H 22 1.97442 -0.52336 428(v),433(v),434(v),140(v) 427(g),430(g),96(v),98(v) 149(v),97(v) 14. BD ( 1) C 5 - C 6 1.97663 -0.72637 430(g),435(g),439(v),432(v) 119(v),185(v),184(v),437(g) 243(v),118(v),441(v) 15. BD ( 1) C 5 - O 12 1.98918 -0.89611 265(v),442(v),427(v),435(v) 118(v),271(v),430(g),433(g) 16. BD ( 1) C 6 - C 7 1.97463 -0.71695 434(v),433(g),438(g),440(v) 207(v),437(g),206(v),141(v) 439(g),142(v),140(v) 17. BD ( 2) C 6 - C 7 1.65677 -0.26800 429(v),431(v),208(v) 18. BD ( 1) C 6 - H 11 1.97703 -0.53479 430(v),438(v),140(v),184(v) 434(v),435(g),433(g),147(v) 188(v),439(v) 19. BD ( 1) C 7 - C 8 1.97849 -0.71544 424(v),428(g),435(g),437(v) 97(v),162(v),163(v),440(g) 439(g),164(v),96(v) 20. BD ( 1) C 7 - H 10 1.97902 -0.53054 428(v),433(v),162(v),206(v) 438(g),435(g) 21. BD ( 1) C 8 - H 9 1.97784 -0.53483 427(v),435(v),96(v),184(v) 428(g),438(g) 22. BD ( 1) O 12 - C 13 1.98715 -0.90429 141(v),445(v),430(v),431(v) 287(v) 23. BD ( 1) C 13 - C 14 1.97826 -0.66197 434(v),443(g),448(v),244(v) 356(v),309(v) 24. BD ( 1) C 13 - O 21 1.99600 -1.12113 265(g),442(g) 25. BD ( 2) C 13 - O 21 1.99057 -0.40383 446(v),447(v),444(g) 26. BD ( 1) C 14 - C 15 1.98721 -0.62806 441(v),265(v),446(g),447(g) 442(g) 27. BD ( 1) C 14 - H 19 1.96302 -0.51331 444(v),449(v),443(v) 28. BD ( 1) C 14 - H 20 1.96379 -0.51399 444(v),443(v),450(v) 29. BD ( 1) C 15 - H 16 1.98757 -0.50526 442(v) 30. BD ( 1) C 15 - H 17 1.98872 -0.50353 446(v),288(v) 31. BD ( 1) C 15 - H 18 1.98859 -0.50300 447(v),288(v) 32. CR ( 1) C 1 1.99927 -10.03964 75(v),76(v),405(v) 33. CR ( 1) C 2 1.99929 -10.14347 96(v),428(v),53(v) 34. CR ( 1) C 3 1.99893 -10.05319 119(v),75(v),207(v),438(v) 430(v) 35. CR ( 1) C 4 1.99892 -10.03913 97(v),141(v),433(v),142(v) 428(v),424(v),434(v),378(v) 36. CR ( 1) C 5 1.99869 -10.11791 163(v),434(g),119(v),430(g) 441(v),433(g),427(v),435(v) 37. CR ( 1) C 6 1.99901 -10.04822 141(v),185(v),430(v),438(v) 434(v),140(v) 38. CR ( 1) C 7 1.99917 -10.04810 207(v),163(v),428(v),164(v) 433(v) 39. CR ( 1) C 8 1.99908 -10.04621 185(v),96(v),97(v),424(v) 427(v),435(v) 40. CR ( 1) O 12 1.99968 -18.97991 140(v),266(v),265(v) 41. CR ( 1) C 13 1.99936 -10.19981 434(v),441(g),289(v) 42. CR ( 1) C 14 1.99921 -10.05808 271(v),443(v),266(v) 43. CR ( 1) C 15 1.99937 -10.03029 287(v) 44. CR ( 1) O 21 1.99972 -18.85361 265(v),442(v) 45. CR ( 1) O 23 1.99975 -18.85070 74(v),420(v),424(v) 46. LP ( 1) O 12 1.94776 -0.56795 443(v),431(v),433(v),265(v) 140(v),266(v),442(v),445(r) 47. LP ( 2) O 12 1.80703 -0.34867 444(v),431(v),433(v),430(v) 267(v),144(v) 48. LP ( 1) O 21 1.97804 -0.70686 265(v),442(v),441(v),283(v) 285(v) 49. LP ( 2) O 21 1.83900 -0.27974 441(v),442(v),268(v),431(r) 266(v) 50. LP ( 1) O 23 1.97898 -0.69333 74(v),424(v),420(v),94(v) 51. LP ( 2) O 23 1.89260 -0.27179 420(v),424(v),76(v),75(v) 52. RY*( 1) C 1 0.00233 0.85866 53. RY*( 2) C 1 0.00108 0.89879 54. RY*( 3) C 1 0.00054 0.95872 55. RY*( 4) C 1 0.00031 0.96031 56. RY*( 5) C 1 0.00019 1.22661 57. RY*( 6) C 1 0.00018 1.41408 58. RY*( 7) C 1 0.00015 1.90641 59. RY*( 8) C 1 0.00006 2.07174 60. RY*( 9) C 1 0.00002 0.95812 61. RY*( 10) C 1 0.00003 0.73770 62. RY*( 11) C 1 0.00000 0.54400 63. RY*( 12) C 1 0.00000 3.00683 64. RY*( 13) C 1 0.00000 1.13705 65. RY*( 14) C 1 0.00000 3.52316 66. RY*( 15) C 1 0.00001 0.44192 67. RY*( 16) C 1 0.00000 2.82807 68. RY*( 17) C 1 0.00000 2.99922 69. RY*( 18) C 1 0.00000 3.23847 70. RY*( 19) C 1 0.00000 22.76646 71. RY*( 20) C 1 0.00000 3.41884 72. RY*( 21) C 1 0.00000 1.09653 73. RY*( 22) C 1 0.00000 3.24264 74. RY*( 1) C 2 0.01599 1.01671 75. RY*( 2) C 2 0.00401 1.75216 76. RY*( 3) C 2 0.00197 2.07376 77. RY*( 4) C 2 0.00141 1.69919 78. RY*( 5) C 2 0.00072 1.69284 79. RY*( 6) C 2 0.00063 1.71803 80. RY*( 7) C 2 0.00035 2.51051 81. RY*( 8) C 2 0.00025 1.41898 82. RY*( 9) C 2 0.00011 5.23359 83. RY*( 10) C 2 0.00004 1.92388 84. RY*( 11) C 2 0.00005 2.84872 85. RY*( 12) C 2 0.00003 4.43625 86. RY*( 13) C 2 0.00002 3.80420 87. RY*( 14) C 2 0.00000 3.04613 88. RY*( 15) C 2 0.00000 13.28258 89. RY*( 16) C 2 0.00000 3.06094 90. RY*( 17) C 2 0.00000 0.40423 91. RY*( 18) C 2 0.00000 2.97500 92. RY*( 19) C 2 0.00000 2.72195 93. RY*( 20) C 2 0.00001 2.98853 94. RY*( 21) C 2 0.00000 2.32868 95. RY*( 22) C 2 0.00000 3.05834 96. RY*( 1) C 3 0.00671 1.36075 97. RY*( 2) C 3 0.00505 1.30490 98. RY*( 3) C 3 0.00114 1.60104 99. RY*( 4) C 3 0.00085 0.86084 100. RY*( 5) C 3 0.00065 1.96402 101. RY*( 6) C 3 0.00059 2.63361 102. RY*( 7) C 3 0.00054 2.45478 103. RY*( 8) C 3 0.00026 1.67162 104. RY*( 9) C 3 0.00024 2.12666 105. RY*( 10) C 3 0.00015 1.95228 106. RY*( 11) C 3 0.00008 2.98787 107. RY*( 12) C 3 0.00008 1.85943 108. RY*( 13) C 3 0.00008 4.72693 109. RY*( 14) C 3 0.00006 1.99653 110. RY*( 15) C 3 0.00004 3.06786 111. RY*( 16) C 3 0.00005 2.48439 112. RY*( 17) C 3 0.00002 2.21261 113. RY*( 18) C 3 0.00001 0.92614 114. RY*( 19) C 3 0.00000 2.72149 115. RY*( 20) C 3 0.00000 2.67354 116. RY*( 21) C 3 0.00000 17.17430 117. RY*( 22) C 3 0.00000 3.47745 118. RY*( 1) C 4 0.00615 1.27393 119. RY*( 2) C 4 0.00395 1.14029 120. RY*( 3) C 4 0.00120 1.81617 121. RY*( 4) C 4 0.00085 0.57627 122. RY*( 5) C 4 0.00048 2.12874 123. RY*( 6) C 4 0.00038 2.69111 124. RY*( 7) C 4 0.00036 1.68219 125. RY*( 8) C 4 0.00024 1.30344 126. RY*( 9) C 4 0.00015 1.58986 127. RY*( 10) C 4 0.00015 1.87225 128. RY*( 11) C 4 0.00011 1.38301 129. RY*( 12) C 4 0.00006 1.55530 130. RY*( 13) C 4 0.00006 4.46447 131. RY*( 14) C 4 0.00005 2.17879 132. RY*( 15) C 4 0.00002 1.49361 133. RY*( 16) C 4 0.00002 3.63289 134. RY*( 17) C 4 0.00000 2.78249 135. RY*( 18) C 4 0.00001 2.81668 136. RY*( 19) C 4 0.00001 19.02056 137. RY*( 20) C 4 0.00000 3.27335 138. RY*( 21) C 4 0.00001 1.79606 139. RY*( 22) C 4 0.00000 3.33920 140. RY*( 1) C 5 0.00601 1.26908 141. RY*( 2) C 5 0.00434 1.27091 142. RY*( 3) C 5 0.00204 1.25147 143. RY*( 4) C 5 0.00147 1.36130 144. RY*( 5) C 5 0.00113 2.66515 145. RY*( 6) C 5 0.00080 2.32200 146. RY*( 7) C 5 0.00053 2.78574 147. RY*( 8) C 5 0.00050 2.49454 148. RY*( 9) C 5 0.00035 2.31714 149. RY*( 10) C 5 0.00028 2.07951 150. RY*( 11) C 5 0.00013 3.18727 151. RY*( 12) C 5 0.00010 3.57016 152. RY*( 13) C 5 0.00007 3.49109 153. RY*( 14) C 5 0.00006 1.77884 154. RY*( 15) C 5 0.00006 2.55936 155. RY*( 16) C 5 0.00002 0.89772 156. RY*( 17) C 5 0.00002 3.05521 157. RY*( 18) C 5 0.00002 1.91885 158. RY*( 19) C 5 0.00000 2.58009 159. RY*( 20) C 5 0.00001 2.67524 160. RY*( 21) C 5 0.00001 15.61572 161. RY*( 22) C 5 0.00001 3.38872 162. RY*( 1) C 6 0.00540 1.32168 163. RY*( 2) C 6 0.00282 1.18229 164. RY*( 3) C 6 0.00122 1.23678 165. RY*( 4) C 6 0.00096 1.06731 166. RY*( 5) C 6 0.00044 2.36864 167. RY*( 6) C 6 0.00038 1.62778 168. RY*( 7) C 6 0.00027 1.56195 169. RY*( 8) C 6 0.00015 2.45220 170. RY*( 9) C 6 0.00013 1.78007 171. RY*( 10) C 6 0.00007 1.56185 172. RY*( 11) C 6 0.00005 2.49029 173. RY*( 12) C 6 0.00006 3.63384 174. RY*( 13) C 6 0.00004 1.22272 175. RY*( 14) C 6 0.00003 1.80129 176. RY*( 15) C 6 0.00001 2.73995 177. RY*( 16) C 6 0.00001 2.45485 178. RY*( 17) C 6 0.00000 19.16832 179. RY*( 18) C 6 0.00000 2.52038 180. RY*( 19) C 6 0.00000 2.72603 181. RY*( 20) C 6 0.00001 2.73056 182. RY*( 21) C 6 0.00001 1.74560 183. RY*( 22) C 6 0.00000 3.44040 184. RY*( 1) C 7 0.00628 1.23788 185. RY*( 2) C 7 0.00222 1.27872 186. RY*( 3) C 7 0.00078 0.53172 187. RY*( 4) C 7 0.00066 2.05164 188. RY*( 5) C 7 0.00053 1.76093 189. RY*( 6) C 7 0.00044 2.44172 190. RY*( 7) C 7 0.00021 2.47954 191. RY*( 8) C 7 0.00014 1.78959 192. RY*( 9) C 7 0.00010 1.72715 193. RY*( 10) C 7 0.00006 1.62657 194. RY*( 11) C 7 0.00005 2.75896 195. RY*( 12) C 7 0.00002 1.51243 196. RY*( 13) C 7 0.00003 2.46378 197. RY*( 14) C 7 0.00002 1.33291 198. RY*( 15) C 7 0.00002 1.34538 199. RY*( 16) C 7 0.00000 2.68408 200. RY*( 17) C 7 0.00000 19.75738 201. RY*( 18) C 7 0.00001 2.77628 202. RY*( 19) C 7 0.00000 3.32137 203. RY*( 20) C 7 0.00001 2.79348 204. RY*( 21) C 7 0.00001 1.18941 205. RY*( 22) C 7 0.00000 3.16247 206. RY*( 1) C 8 0.00565 1.30852 207. RY*( 2) C 8 0.00187 1.44121 208. RY*( 3) C 8 0.00109 0.48780 209. RY*( 4) C 8 0.00077 1.90744 210. RY*( 5) C 8 0.00057 1.61716 211. RY*( 6) C 8 0.00042 2.73215 212. RY*( 7) C 8 0.00026 1.53094 213. RY*( 8) C 8 0.00016 2.37988 214. RY*( 9) C 8 0.00015 1.52073 215. RY*( 10) C 8 0.00009 0.96585 216. RY*( 11) C 8 0.00008 1.65279 217. RY*( 12) C 8 0.00004 2.99074 218. RY*( 13) C 8 0.00004 3.38985 219. RY*( 14) C 8 0.00004 0.57420 220. RY*( 15) C 8 0.00003 3.63487 221. RY*( 16) C 8 0.00002 1.72249 222. RY*( 17) C 8 0.00001 3.21248 223. RY*( 18) C 8 0.00000 1.90284 224. RY*( 19) C 8 0.00000 18.60558 225. RY*( 20) C 8 0.00000 2.97756 226. RY*( 21) C 8 0.00000 2.87248 227. RY*( 22) C 8 0.00000 3.45649 228. RY*( 1) H 9 0.00052 1.27916 229. RY*( 2) H 9 0.00022 1.91576 230. RY*( 3) H 9 0.00017 2.00204 231. RY*( 4) H 9 0.00006 2.64074 232. RY*( 5) H 9 0.00003 2.60872 233. RY*( 1) H 10 0.00059 1.14963 234. RY*( 2) H 10 0.00021 1.90565 235. RY*( 3) H 10 0.00016 2.14175 236. RY*( 4) H 10 0.00004 2.67259 237. RY*( 5) H 10 0.00005 2.57441 238. RY*( 1) H 11 0.00065 1.33786 239. RY*( 2) H 11 0.00021 1.97807 240. RY*( 3) H 11 0.00016 1.92074 241. RY*( 4) H 11 0.00005 2.63441 242. RY*( 5) H 11 0.00004 2.67154 243. RY*( 1) O 12 0.00530 0.63436 244. RY*( 2) O 12 0.00390 0.77564 245. RY*( 3) O 12 0.00172 0.88585 246. RY*( 4) O 12 0.00093 1.30501 247. RY*( 5) O 12 0.00044 1.97418 248. RY*( 6) O 12 0.00036 2.26047 249. RY*( 7) O 12 0.00022 1.93489 250. RY*( 8) O 12 0.00022 1.79982 251. RY*( 9) O 12 0.00014 2.39862 252. RY*( 10) O 12 0.00012 1.92955 253. RY*( 11) O 12 0.00008 2.33492 254. RY*( 12) O 12 0.00005 3.63008 255. RY*( 13) O 12 0.00004 4.75976 256. RY*( 14) O 12 0.00001 4.57827 257. RY*( 15) O 12 0.00001 2.25357 258. RY*( 16) O 12 0.00001 5.95715 259. RY*( 17) O 12 0.00000 49.55267 260. RY*( 18) O 12 0.00000 6.23116 261. RY*( 19) O 12 0.00001 4.56765 262. RY*( 20) O 12 0.00000 6.45268 263. RY*( 21) O 12 0.00001 4.63295 264. RY*( 22) O 12 0.00000 6.68680 265. RY*( 1) C 13 0.01922 1.05247 266. RY*( 2) C 13 0.00524 1.60736 267. RY*( 3) C 13 0.00261 2.30431 268. RY*( 4) C 13 0.00236 2.84436 269. RY*( 5) C 13 0.00137 1.19265 270. RY*( 6) C 13 0.00105 2.36720 271. RY*( 7) C 13 0.00076 0.84491 272. RY*( 8) C 13 0.00030 1.78240 273. RY*( 9) C 13 0.00021 1.27100 274. RY*( 10) C 13 0.00013 5.84172 275. RY*( 11) C 13 0.00010 4.05118 276. RY*( 12) C 13 0.00007 1.74386 277. RY*( 13) C 13 0.00006 1.19562 278. RY*( 14) C 13 0.00001 3.01399 279. RY*( 15) C 13 0.00000 12.84027 280. RY*( 16) C 13 0.00000 3.02393 281. RY*( 17) C 13 0.00001 3.76483 282. RY*( 18) C 13 0.00000 2.85119 283. RY*( 19) C 13 0.00001 2.95755 284. RY*( 20) C 13 0.00001 3.26481 285. RY*( 21) C 13 0.00001 2.84358 286. RY*( 22) C 13 0.00001 3.18618 287. RY*( 1) C 14 0.00281 0.98111 288. RY*( 2) C 14 0.00151 0.94457 289. RY*( 3) C 14 0.00127 0.78285 290. RY*( 4) C 14 0.00074 1.47993 291. RY*( 5) C 14 0.00052 1.11728 292. RY*( 6) C 14 0.00026 1.02997 293. RY*( 7) C 14 0.00019 1.14539 294. RY*( 8) C 14 0.00017 2.22468 295. RY*( 9) C 14 0.00011 2.84058 296. RY*( 10) C 14 0.00009 2.68049 297. RY*( 11) C 14 0.00004 1.36018 298. RY*( 12) C 14 0.00001 2.14450 299. RY*( 13) C 14 0.00000 1.72345 300. RY*( 14) C 14 0.00001 2.32158 301. RY*( 15) C 14 0.00000 0.91615 302. RY*( 16) C 14 0.00001 2.94373 303. RY*( 17) C 14 0.00000 22.79322 304. RY*( 18) C 14 0.00000 3.33558 305. RY*( 19) C 14 0.00001 1.72350 306. RY*( 20) C 14 0.00001 2.69952 307. RY*( 21) C 14 0.00001 1.03800 308. RY*( 22) C 14 0.00000 3.12735 309. RY*( 1) C 15 0.00272 0.75530 310. RY*( 2) C 15 0.00105 0.90144 311. RY*( 3) C 15 0.00044 1.60233 312. RY*( 4) C 15 0.00027 1.43160 313. RY*( 5) C 15 0.00017 1.14459 314. RY*( 6) C 15 0.00011 1.07023 315. RY*( 7) C 15 0.00006 0.93608 316. RY*( 8) C 15 0.00005 1.31508 317. RY*( 9) C 15 0.00000 3.11400 318. RY*( 10) C 15 0.00000 1.00419 319. RY*( 11) C 15 0.00000 0.34592 320. RY*( 12) C 15 0.00000 2.39731 321. RY*( 13) C 15 0.00001 0.50972 322. RY*( 14) C 15 0.00000 2.96256 323. RY*( 15) C 15 0.00000 2.17924 324. RY*( 16) C 15 0.00000 3.15077 325. RY*( 17) C 15 0.00000 23.05573 326. RY*( 18) C 15 0.00000 3.22929 327. RY*( 19) C 15 0.00000 1.16061 328. RY*( 20) C 15 0.00000 3.39707 329. RY*( 21) C 15 0.00000 1.88455 330. RY*( 22) C 15 0.00000 2.59095 331. RY*( 1) H 16 0.00066 0.76492 332. RY*( 2) H 16 0.00014 2.04847 333. RY*( 3) H 16 0.00010 1.93275 334. RY*( 4) H 16 0.00006 2.11554 335. RY*( 5) H 16 0.00001 2.70395 336. RY*( 1) H 17 0.00087 0.78278 337. RY*( 2) H 17 0.00016 2.02124 338. RY*( 3) H 17 0.00012 1.99194 339. RY*( 4) H 17 0.00007 2.11711 340. RY*( 5) H 17 0.00003 2.72779 341. RY*( 1) H 18 0.00086 0.79054 342. RY*( 2) H 18 0.00016 2.02099 343. RY*( 3) H 18 0.00012 1.99890 344. RY*( 4) H 18 0.00007 2.12060 345. RY*( 5) H 18 0.00003 2.71516 346. RY*( 1) H 19 0.00105 0.87169 347. RY*( 2) H 19 0.00022 2.04034 348. RY*( 3) H 19 0.00011 2.07171 349. RY*( 4) H 19 0.00009 2.09997 350. RY*( 5) H 19 0.00003 2.78696 351. RY*( 1) H 20 0.00105 0.89156 352. RY*( 2) H 20 0.00023 2.03587 353. RY*( 3) H 20 0.00009 2.08562 354. RY*( 4) H 20 0.00009 2.04907 355. RY*( 5) H 20 0.00003 2.81397 356. RY*( 1) O 21 0.00229 0.95365 357. RY*( 2) O 21 0.00108 0.72149 358. RY*( 3) O 21 0.00049 2.00620 359. RY*( 4) O 21 0.00031 0.96246 360. RY*( 5) O 21 0.00017 2.22901 361. RY*( 6) O 21 0.00013 2.05585 362. RY*( 7) O 21 0.00009 1.32469 363. RY*( 8) O 21 0.00009 1.66153 364. RY*( 9) O 21 0.00006 2.67821 365. RY*( 10) O 21 0.00003 1.74434 366. RY*( 11) O 21 0.00002 2.18125 367. RY*( 12) O 21 0.00000 4.22301 368. RY*( 13) O 21 0.00000 49.47931 369. RY*( 14) O 21 0.00000 6.50857 370. RY*( 15) O 21 0.00000 4.49465 371. RY*( 16) O 21 0.00000 6.21041 372. RY*( 17) O 21 0.00000 4.96917 373. RY*( 18) O 21 0.00000 6.78271 374. RY*( 19) O 21 0.00001 1.21203 375. RY*( 20) O 21 0.00000 6.53104 376. RY*( 21) O 21 0.00000 1.58604 377. RY*( 22) O 21 0.00000 6.45792 378. RY*( 1) H 22 0.00134 1.39489 379. RY*( 2) H 22 0.00020 1.95177 380. RY*( 3) H 22 0.00017 2.01012 381. RY*( 4) H 22 0.00007 2.72953 382. RY*( 5) H 22 0.00004 2.51015 383. RY*( 1) O 23 0.00466 0.90055 384. RY*( 2) O 23 0.00078 0.74799 385. RY*( 3) O 23 0.00054 1.22314 386. RY*( 4) O 23 0.00020 1.57080 387. RY*( 5) O 23 0.00011 2.14120 388. RY*( 6) O 23 0.00010 1.53335 389. RY*( 7) O 23 0.00010 1.94068 390. RY*( 8) O 23 0.00003 1.53760 391. RY*( 9) O 23 0.00003 2.56577 392. RY*( 10) O 23 0.00001 1.87761 393. RY*( 11) O 23 0.00000 1.16239 394. RY*( 12) O 23 0.00000 4.96940 395. RY*( 13) O 23 0.00000 49.48016 396. RY*( 14) O 23 0.00000 6.39036 397. RY*( 15) O 23 0.00001 1.61690 398. RY*( 16) O 23 0.00000 6.61559 399. RY*( 17) O 23 0.00000 1.59344 400. RY*( 18) O 23 0.00000 6.72656 401. RY*( 19) O 23 0.00000 3.83286 402. RY*( 20) O 23 0.00000 6.61338 403. RY*( 21) O 23 0.00000 5.13327 404. RY*( 22) O 23 0.00000 6.69722 405. RY*( 1) H 24 0.00141 0.98233 406. RY*( 2) H 24 0.00012 2.11471 407. RY*( 3) H 24 0.00011 1.89346 408. RY*( 4) H 24 0.00009 2.21604 409. RY*( 5) H 24 0.00003 2.32348 410. RY*( 1) H 25 0.00088 0.74696 411. RY*( 2) H 25 0.00013 2.04992 412. RY*( 3) H 25 0.00012 1.95417 413. RY*( 4) H 25 0.00007 2.19553 414. RY*( 5) H 25 0.00003 2.59706 415. RY*( 1) H 26 0.00088 0.74778 416. RY*( 2) H 26 0.00013 2.03186 417. RY*( 3) H 26 0.00012 1.96657 418. RY*( 4) H 26 0.00007 2.19793 419. RY*( 5) H 26 0.00003 2.59676 420. BD*( 1) C 1 - C 2 0.05321 0.37381 421. BD*( 1) C 1 - H 24 0.00406 0.39913 422. BD*( 1) C 1 - H 25 0.00582 0.37624 423. BD*( 1) C 1 - H 26 0.00581 0.37560 424. BD*( 1) C 2 - C 3 0.06893 0.42064 425. BD*( 1) C 2 - O 23 0.01130 0.60386 426. BD*( 2) C 2 - O 23 0.13067 0.00877 429(v),384(g),423(v),422(v) 427. BD*( 1) C 3 - C 4 0.02091 0.55212 428. BD*( 1) C 3 - C 8 0.02254 0.55584 429. BD*( 2) C 3 - C 8 0.37094 0.01619 436(v),431(v),426(v),208(g) 99(g) 430. BD*( 1) C 4 - C 5 0.02320 0.56893 431. BD*( 2) C 4 - C 5 0.31786 0.01760 429(v),436(v),121(g),426(r) 441(v) 432. BD*( 1) C 4 - H 22 0.01471 0.42747 433. BD*( 1) C 5 - C 6 0.02834 0.54939 434. BD*( 1) C 5 - O 12 0.04210 0.30312 435. BD*( 1) C 6 - C 7 0.01486 0.55848 436. BD*( 2) C 6 - C 7 0.31556 0.01563 429(v),431(v),186(g) 437. BD*( 1) C 6 - H 11 0.01272 0.42144 438. BD*( 1) C 7 - C 8 0.01544 0.55949 439. BD*( 1) C 7 - H 10 0.01374 0.41876 440. BD*( 1) C 8 - H 9 0.01401 0.42205 441. BD*( 1) O 12 - C 13 0.11923 0.31937 434(g),445(v),266(g),447(v) 245(g),289(v),446(v) 442. BD*( 1) C 13 - C 14 0.06079 0.36979 443. BD*( 1) C 13 - O 21 0.02142 0.61846 444. BD*( 2) C 13 - O 21 0.20118 -0.00485 446(v),447(v),267(g),357(g) 445. BD*( 1) C 14 - C 15 0.00488 0.37384 446. BD*( 1) C 14 - H 19 0.01351 0.37761 447. BD*( 1) C 14 - H 20 0.01345 0.37720 448. BD*( 1) C 15 - H 16 0.00551 0.39505 449. BD*( 1) C 15 - H 17 0.00715 0.39793 450. BD*( 1) C 15 - H 18 0.00711 0.39950 ------------------------------- Total Lewis 99.83800 ( 97.8804%) Valence non-Lewis 1.96095 ( 1.9225%) Rydberg non-Lewis 0.20105 ( 0.1971%) ------------------------------- Total unit 1 102.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C11H12O3 nucleophilic acyl substitution product C1 conformer 1\\0,1\C\C,1,1.51 5060549\C,2,1.500143093,1,118.9222383\C,3,1.398271429,2,118.0287079,1, 178.9670528,0\C,4,1.381003474,3,119.8457519,2,179.8643164,0\C,5,1.3910 30669,4,121.2448617,3,-0.11956185,0\C,6,1.388615147,5,118.9525041,4,0. 32771346,0\C,3,1.396735025,4,119.243103,5,-0.18012854,0\H,8,1.08181746 5,3,120.520081,4,-179.8829179,0\H,7,1.08304405,8,119.9683982,3,179.929 6622,0\H,6,1.081290386,5,120.1604609,4,179.9239016,0\O,5,1.395664262,6 ,121.336463,7,176.2635302,0\C,12,1.372550554,5,119.4656368,6,60.913535 47,0\C,13,1.509719274,12,109.8309293,5,179.1069091,0\C,14,1.524100155, 13,113.2650632,12,179.0457005,0\H,15,1.09142253,14,110.1629535,13,179. 6646486,0\H,15,1.090716025,14,111.2253168,13,-60.21036017,0\H,15,1.090 507755,14,111.1589805,13,59.54504969,0\H,14,1.094301086,15,111.4593005 ,16,58.58791583,0\H,14,1.094261904,15,111.5988801,16,-58.94357341,0\O, 13,1.199020021,14,126.4394231,15,-1.22445906,0\H,4,1.081846247,5,120.6 772101,6,179.5674942,0\O,2,1.215292367,1,120.5702058,3,179.9553298,0\H ,1,1.087718676,2,108.7095937,3,-179.5343737,0\H,1,1.092988513,2,110.93 23066,3,-59.13008873,0\H,1,1.093106042,2,110.89229,3,60.16692108,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-652.2878697\RMSD=5.547e-09\Dipole =0.8768962,-0.4721853,-0.1176835\Quadrupole=-8.0944441,-5.8145195,13.9 089636,-3.7329922,-2.4049057,-0.40497\PG=C01 [X(C11H12O3)]\\@ The archive entry for this job was punched. WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 19 minutes 27.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:29:06 2026.