Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379824/Gau-2674829.inp" -scrdir="/scratch/webmo-1704971/379824/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2674831. 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 16-Apr-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- C17H17O(+1) ----------- Symbolic Z-matrix: Charge = 1 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 10 B12 9 A11 8 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 11 D13 0 C 5 B16 4 A15 3 D14 0 C 17 B17 5 A16 4 D15 0 C 18 B18 17 A17 5 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 22 D24 0 H 4 B27 3 A26 2 D25 0 H 4 B28 3 A27 2 D26 0 H 3 B29 4 A28 5 D27 0 H 3 B30 4 A29 5 D28 0 O 2 B31 1 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.50121 B2 1.51914 B3 1.5358 B4 1.50135 B5 1.4397 B6 1.41577 B7 1.37904 B8 1.39732 B9 1.39215 B10 1.38349 B11 1.08072 B12 1.08242 B13 1.08325 B14 1.08242 B15 1.08068 B16 1.44775 B17 1.41203 B18 1.38247 B19 1.39536 B20 1.39292 B21 1.38386 B22 1.08149 B23 1.08253 B24 1.08312 B25 1.08257 B26 1.08228 B27 1.09721 B28 1.08776 B29 1.09464 B30 1.09247 B31 1.21566 B32 1.08752 B33 1.09469 B34 1.09287 A1 118.55725 A2 110.46535 A3 115.33095 A4 119.70254 A5 121.5885 A6 120.69035 A7 120.09602 A8 120.33167 A9 119.97036 A10 119.49604 A11 120.17984 A12 119.77779 A13 119.91369 A14 119.92685 A15 119.20319 A16 121.40939 A17 120.56647 A18 120.06807 A19 120.24857 A20 120.03537 A21 119.95232 A22 120.14153 A23 119.81524 A24 119.8687 A25 120.28841 A26 108.89446 A27 110.04788 A28 112.13399 A29 110.52183 A30 122.69303 A31 110.47999 A32 109.11299 A33 110.63204 D1 164.13252 D2 46.69133 D3 -132.55428 D4 33.25502 D5 -178.32675 D6 1.76482 D7 -0.71186 D8 -0.84191 D9 177.47546 D10 178.61164 D11 179.02526 D12 -177.90575 D13 -177.00002 D14 56.72756 D15 29.2302 D16 179.58188 D17 2.19733 D18 -0.73813 D19 -1.0489 D20 177.42191 D21 178.59433 D22 179.00792 D23 -177.61076 D24 -178.18298 D25 166.85927 D26 -78.18683 D27 -72.48846 D28 169.71376 D29 -178.99317 D30 169.80466 D31 -69.93128 D32 47.25515 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 1.501212 3 6 0 1.334317 0.000000 2.227414 4 6 0 1.144344 0.393406 3.699772 5 6 0 0.020223 -0.302889 4.410802 6 6 0 -0.906697 0.463491 5.202147 7 6 0 -1.271254 1.784167 4.845326 8 6 0 -2.134435 2.513895 5.635376 9 6 0 -2.631188 1.966598 6.821210 10 6 0 -2.271072 0.677987 7.205757 11 6 0 -1.431152 -0.073422 6.403277 12 1 0 -1.123640 -1.057010 6.728766 13 1 0 -2.639385 0.264771 8.135933 14 1 0 -3.296400 2.550303 7.445870 15 1 0 -2.431363 3.509963 5.333175 16 1 0 -0.926965 2.204816 3.911312 17 6 0 0.002051 -1.749798 4.456651 18 6 0 1.196722 -2.502000 4.428550 19 6 0 1.159445 -3.882939 4.481867 20 6 0 -0.066509 -4.548340 4.517990 21 6 0 -1.257377 -3.825807 4.516058 22 6 0 -1.228160 -2.442347 4.500153 23 1 0 -2.152858 -1.883200 4.456522 24 1 0 -2.207706 -4.344186 4.521154 25 1 0 -0.091144 -5.630885 4.543463 26 1 0 2.083324 -4.446962 4.498681 27 1 0 2.156587 -2.002035 4.424655 28 1 0 2.063951 0.160770 4.251201 29 1 0 1.023169 1.471015 3.785164 30 1 0 1.755916 -1.004464 2.119996 31 1 0 2.042291 0.673768 1.739249 32 8 0 -1.022911 -0.017977 2.157835 33 1 0 -1.002699 -0.180330 -0.380503 34 1 0 0.354933 0.971542 -0.358437 35 1 0 0.694196 -0.751113 -0.385090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501212 0.000000 3 C 2.596493 1.519135 0.000000 4 C 3.892635 2.509573 1.535805 0.000000 5 C 4.421236 2.925383 2.566275 1.501346 0.000000 6 C 5.300873 3.838469 3.753132 2.543385 1.439703 7 C 5.317568 3.997804 4.101916 3.013573 2.492494 8 C 6.529390 5.288364 5.474131 4.358145 3.751853 9 C 7.570968 6.252442 6.379317 5.145186 4.241534 10 C 7.585536 6.177319 6.184043 4.902854 3.744853 11 C 6.561673 5.107233 5.009096 3.762984 2.475702 12 H 6.903341 5.450427 5.236505 4.052439 2.692596 13 H 8.557445 7.145347 7.125378 5.832039 4.612196 14 H 8.532953 7.260114 7.428315 6.197230 5.324691 15 H 6.831846 5.737186 6.012149 5.016633 4.625893 16 H 4.584631 3.395447 3.579123 2.759760 2.726764 17 C 4.787853 3.434591 3.131489 2.543820 1.447749 18 C 5.225342 4.032549 3.335256 2.986175 2.494104 19 C 6.042239 5.030490 4.493367 4.347301 3.757610 20 C 6.411244 5.458276 5.281709 5.153300 4.247690 21 C 6.050833 5.030616 5.156701 4.923043 3.748906 22 C 5.265436 4.057966 4.206744 3.782973 2.478654 23 H 5.295454 4.112797 4.547060 4.077640 2.687333 24 H 6.647312 5.732885 6.056329 5.861373 4.616052 25 H 7.235898 6.400817 6.253230 6.207280 5.330811 26 H 6.659868 5.753306 5.049270 4.994907 4.630059 27 H 5.313811 4.147955 3.084175 2.699672 2.729714 28 H 4.728473 3.442119 2.157296 1.097211 2.101732 29 H 4.187866 2.902963 2.165013 1.087758 2.131680 30 H 2.930285 2.115439 1.094638 2.196305 2.958485 31 H 2.765846 2.163695 1.092472 2.174526 3.489959 32 O 2.388079 1.215657 2.358323 2.691431 2.499033 33 H 1.087524 2.139808 3.506479 4.646247 4.900816 34 H 1.094691 2.127949 2.930822 4.174503 4.947914 35 H 1.092874 2.145744 2.792688 4.265989 4.863716 6 7 8 9 10 6 C 0.000000 7 C 1.415771 0.000000 8 C 2.428824 1.379044 0.000000 9 C 2.802600 2.405580 1.397319 0.000000 10 C 2.433512 2.791935 2.419778 1.392149 0.000000 11 C 1.416349 2.429695 2.788994 2.403421 1.383493 12 H 2.165537 3.411953 3.868924 3.379860 2.134089 13 H 3.413034 3.874073 3.400930 2.150531 1.082419 14 H 3.885841 3.383934 2.151599 1.083245 2.148143 15 H 3.409218 2.135935 1.082425 2.153173 3.398874 16 H 2.167690 1.080677 2.127419 3.380626 3.871847 17 C 2.506039 3.776411 4.912539 5.131927 4.314951 18 C 3.717118 4.963451 6.141030 6.351857 5.463588 19 C 4.866127 6.177094 7.286955 7.352449 6.323770 20 C 5.127616 6.454395 7.443120 7.370673 6.276838 21 C 4.357955 5.619646 6.497225 6.383811 5.342866 22 C 3.006665 4.240805 5.164727 5.176349 4.259629 23 H 2.759680 3.791831 4.552415 4.543291 3.759248 24 H 5.026942 6.207959 6.948391 6.730200 5.695027 25 H 6.183883 7.514438 8.467866 8.328367 7.186220 26 H 5.792032 7.085219 8.217974 8.291834 7.249422 27 H 4.008368 5.124684 6.346049 6.664556 5.875475 28 H 3.133798 3.756594 5.007952 5.648919 5.271560 29 H 2.597562 2.546838 3.805436 4.776767 4.814704 30 H 4.329440 4.936360 6.314394 7.083453 6.701659 31 H 4.553285 4.675498 6.000909 7.024182 6.963320 32 O 3.084340 3.245306 4.442877 5.317157 5.246312 33 H 5.620472 5.589335 6.688084 7.689339 7.739303 34 H 5.724502 5.512168 6.670952 7.839284 8.012434 35 H 5.937621 6.135788 7.409956 8.388974 8.273820 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 H 2.139228 2.454528 0.000000 14 H 3.383797 4.271748 2.476189 0.000000 15 H 3.871200 4.951268 4.293018 2.476433 0.000000 16 H 3.413864 4.314654 4.954148 4.269273 2.447104 17 C 2.941710 2.628619 4.957094 6.189190 5.861303 18 C 4.086963 3.572544 6.009612 7.403927 7.079905 19 C 4.991536 4.271639 6.707220 8.368182 8.262785 20 C 5.043953 4.265495 6.547919 8.330392 8.437613 21 C 4.203830 3.546858 5.634383 7.307270 7.473918 22 C 3.045471 2.626175 4.747519 6.154789 6.129569 23 H 2.754272 2.627731 4.288187 5.468075 5.471041 24 H 4.731264 4.105397 5.873284 7.567907 7.899181 25 H 6.011649 5.173193 7.359220 9.253619 9.468652 26 H 5.925106 5.172008 7.598290 9.305325 9.186481 27 H 4.528395 4.118481 6.474051 7.719235 7.228887 28 H 4.111208 4.216877 6.101093 6.682002 5.709257 29 H 3.906853 4.434466 5.813650 5.764053 4.299702 30 H 5.419478 5.434645 7.557852 8.156421 6.945349 31 H 5.863127 6.157433 7.937439 8.036699 6.401084 32 O 4.265386 4.688619 6.199242 6.303026 4.951049 33 H 6.798138 7.164139 8.683694 8.600555 6.950212 34 H 7.071268 7.518620 9.034367 8.759676 6.826527 35 H 7.145510 7.348813 9.206119 9.388725 7.786170 16 17 18 19 20 16 H 0.000000 17 C 4.098711 0.000000 18 C 5.189576 1.412033 0.000000 19 C 6.460604 2.427033 1.382470 0.000000 20 C 6.834732 2.800054 2.406504 1.395359 0.000000 21 C 6.069869 2.428889 2.789753 2.417739 1.392919 22 C 4.693994 1.412422 2.426672 2.788601 2.405194 23 H 4.302551 2.159034 3.406374 3.869231 3.385204 24 H 6.700869 3.408525 3.871997 3.398823 2.150911 25 H 7.905468 3.883176 3.385517 2.150135 1.083124 26 H 7.324820 3.407075 2.138658 1.082570 2.152308 27 H 5.241127 2.169487 1.082276 2.129640 3.381499 28 H 3.638575 2.818495 2.806045 4.150051 5.175496 29 H 2.087438 3.444882 4.028513 5.400814 6.160931 30 H 4.550400 3.015216 2.807977 3.770919 4.650878 31 H 3.984777 4.173790 4.246508 5.391192 6.280036 32 O 2.832790 3.055210 4.031537 5.010163 5.197040 33 H 4.910634 5.183707 5.775344 6.482810 6.629570 34 H 4.625471 5.542138 5.974056 6.902302 7.377415 35 H 5.461204 4.991884 5.146773 5.806209 6.248024 21 22 23 24 25 21 C 0.000000 22 C 1.383860 0.000000 23 H 2.139896 1.081488 0.000000 24 H 1.082529 2.139379 2.462446 0.000000 25 H 2.149222 3.385476 4.278243 2.477080 0.000000 26 H 3.398002 3.870970 4.951756 4.292320 2.476285 27 H 3.871647 3.414101 4.311201 4.953992 4.270241 28 H 5.195592 4.204307 4.690571 6.214062 6.186528 29 H 5.813039 4.571007 4.667830 6.693042 7.228672 30 H 4.772947 4.078893 4.637893 5.712233 5.539729 31 H 6.232548 5.294206 5.614351 7.140122 7.222452 32 O 4.485060 3.377300 3.168565 5.070020 6.169615 33 H 6.109884 5.384084 5.255421 6.543392 7.401684 34 H 7.026721 6.145464 6.133711 7.657316 8.235269 35 H 6.106033 5.515554 5.729621 6.738134 6.979941 26 27 28 29 30 26 H 0.000000 27 H 2.447144 0.000000 28 H 4.614414 2.171726 0.000000 29 H 6.054378 3.708863 1.736998 0.000000 30 H 4.197157 2.543057 2.448406 3.072084 0.000000 31 H 5.817046 3.792676 2.563891 2.420739 1.744546 32 O 5.894418 4.379973 3.734013 3.008611 2.948977 33 H 7.178727 6.032350 5.565373 4.917709 3.813352 34 H 7.479246 5.913213 4.982656 4.226753 3.465542 35 H 6.280143 5.180449 4.919650 4.736781 2.732562 31 32 33 34 35 31 H 0.000000 32 O 3.170045 0.000000 33 H 3.807204 2.543605 0.000000 34 H 2.708530 3.034670 1.780579 0.000000 35 H 2.891447 3.154744 1.790326 1.755947 0.000000 Stoichiometry C17H17O(1+) Framework group C1[X(C17H17O)] Deg. of freedom 99 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 2.059538 3.569955 -1.062239 2 6 0 1.237599 2.461035 -0.472027 3 6 0 1.422123 2.123333 0.997558 4 6 0 0.252184 1.266055 1.502546 5 6 0 -0.130346 0.115665 0.616932 6 6 0 -1.515259 -0.103130 0.289992 7 6 0 -2.421989 0.974353 0.144116 8 6 0 -3.752213 0.741913 -0.135595 9 6 0 -4.227394 -0.567817 -0.241942 10 6 0 -3.360679 -1.645363 -0.081388 11 6 0 -2.018316 -1.421459 0.167575 12 1 0 -1.360021 -2.262694 0.331656 13 1 0 -3.735590 -2.658970 -0.141995 14 1 0 -5.276426 -0.744596 -0.446150 15 1 0 -4.427552 1.575727 -0.278124 16 1 0 -2.060765 1.992103 0.183684 17 6 0 0.869808 -0.872096 0.270526 18 6 0 1.943523 -1.167897 1.138556 19 6 0 2.884146 -2.120652 0.794013 20 6 0 2.804652 -2.767357 -0.439875 21 6 0 1.770226 -2.468309 -1.323480 22 6 0 0.803802 -1.542733 -0.970774 23 1 0 0.024999 -1.280648 -1.673905 24 1 0 1.722985 -2.954392 -2.289586 25 1 0 3.552963 -3.501499 -0.712316 26 1 0 3.680756 -2.366255 1.484700 27 1 0 2.007415 -0.693386 2.109163 28 1 0 0.517588 0.842756 2.479403 29 1 0 -0.616917 1.893342 1.687994 30 1 0 2.382122 1.605147 1.087654 31 1 0 1.517161 3.032307 1.596081 32 8 0 0.444651 1.811830 -1.125930 33 1 0 1.959182 3.583138 -2.145042 34 1 0 1.716894 4.526274 -0.654320 35 1 0 3.109586 3.464032 -0.778421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112040 0.3716119 0.2530083 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 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1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 29 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 30 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 **** 31 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 **** 32 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 **** 33 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 **** 34 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 **** 35 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 624 symmetry adapted cartesian basis functions of A symmetry. There are 588 symmetry adapted basis functions of A symmetry. 588 basis functions, 892 primitive gaussians, 624 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1247.5320423783 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 588 RedAO= T EigKep= 1.08D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.07D-07 NBFU= 585 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) = -733.234363384 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.26324 -10.40285 -10.39937 -10.33649 -10.33573 Alpha occ. eigenvalues -- -10.33409 -10.32560 -10.32551 -10.32533 -10.32363 Alpha occ. eigenvalues -- -10.32268 -10.32124 -10.31885 -10.31215 -10.31094 Alpha occ. eigenvalues -- -10.31029 -10.31009 -10.29599 -1.19547 -1.02892 Alpha occ. eigenvalues -- -1.00153 -0.96922 -0.92559 -0.89721 -0.89584 Alpha occ. eigenvalues -- -0.88879 -0.87853 -0.83143 -0.78708 -0.75874 Alpha occ. eigenvalues -- -0.74887 -0.74313 -0.70472 -0.67661 -0.66851 Alpha occ. eigenvalues -- -0.64792 -0.62742 -0.62285 -0.61226 -0.60161 Alpha occ. eigenvalues -- -0.59328 -0.58800 -0.57884 -0.57198 -0.56725 Alpha occ. eigenvalues -- -0.56656 -0.55568 -0.55036 -0.53432 -0.51704 Alpha occ. eigenvalues -- -0.51552 -0.50848 -0.50506 -0.50150 -0.49409 Alpha occ. eigenvalues -- -0.49353 -0.48415 -0.47804 -0.43554 -0.40259 Alpha occ. eigenvalues -- -0.39641 -0.39553 -0.39284 Alpha virt. eigenvalues -- -0.25945 -0.16467 -0.16171 -0.15499 -0.14251 Alpha virt. eigenvalues -- -0.11953 -0.11322 -0.09508 -0.09305 -0.08945 Alpha virt. eigenvalues -- -0.07651 -0.07255 -0.06944 -0.06500 -0.05947 Alpha virt. eigenvalues -- -0.05723 -0.05011 -0.04880 -0.04228 -0.03737 Alpha virt. eigenvalues -- -0.03592 -0.02736 -0.02190 -0.02086 -0.01598 Alpha virt. eigenvalues -- -0.01413 -0.01180 -0.00751 -0.00661 -0.00382 Alpha virt. eigenvalues -- 0.00390 0.00697 0.01242 0.01532 0.01878 Alpha virt. eigenvalues -- 0.01983 0.02517 0.03188 0.03699 0.03891 Alpha virt. eigenvalues -- 0.04241 0.04486 0.04760 0.05014 0.05291 Alpha virt. eigenvalues -- 0.05901 0.06109 0.06315 0.06934 0.07035 Alpha virt. eigenvalues -- 0.07502 0.07755 0.08152 0.08418 0.08942 Alpha virt. eigenvalues -- 0.09123 0.09348 0.09647 0.09986 0.10173 Alpha virt. eigenvalues -- 0.10381 0.10697 0.10797 0.11124 0.11240 Alpha virt. eigenvalues -- 0.11759 0.12060 0.12308 0.12409 0.12857 Alpha virt. eigenvalues -- 0.13269 0.13527 0.13607 0.14075 0.14386 Alpha virt. eigenvalues -- 0.14623 0.15059 0.15479 0.15728 0.15797 Alpha virt. eigenvalues -- 0.16116 0.16444 0.16858 0.16962 0.17429 Alpha virt. eigenvalues -- 0.18124 0.18735 0.19182 0.19385 0.19429 Alpha virt. eigenvalues -- 0.20189 0.20511 0.21037 0.21180 0.21475 Alpha virt. eigenvalues -- 0.22049 0.22581 0.23080 0.24070 0.24152 Alpha virt. eigenvalues -- 0.25047 0.25457 0.26254 0.26576 0.27295 Alpha virt. eigenvalues -- 0.27932 0.29004 0.30561 0.31919 0.32148 Alpha virt. eigenvalues -- 0.32912 0.33672 0.35142 0.35722 0.36016 Alpha virt. eigenvalues -- 0.37765 0.38269 0.38741 0.38947 0.39407 Alpha virt. eigenvalues -- 0.39660 0.39989 0.40241 0.40880 0.41363 Alpha virt. eigenvalues -- 0.41932 0.42329 0.42865 0.42915 0.43283 Alpha virt. eigenvalues -- 0.44456 0.45326 0.45800 0.45891 0.47133 Alpha virt. eigenvalues -- 0.47428 0.47809 0.47952 0.48249 0.49412 Alpha virt. eigenvalues -- 0.50192 0.50539 0.50871 0.51118 0.51582 Alpha virt. eigenvalues -- 0.51949 0.52344 0.52680 0.52901 0.53216 Alpha virt. eigenvalues -- 0.53574 0.53793 0.54749 0.54964 0.55326 Alpha virt. eigenvalues -- 0.56291 0.57005 0.57223 0.57720 0.58309 Alpha virt. eigenvalues -- 0.58363 0.59139 0.59286 0.60141 0.60707 Alpha virt. eigenvalues -- 0.60859 0.61135 0.62490 0.62772 0.63262 Alpha virt. eigenvalues -- 0.63806 0.64384 0.64533 0.65172 0.66018 Alpha virt. eigenvalues -- 0.66313 0.66889 0.67164 0.67885 0.68487 Alpha virt. eigenvalues -- 0.68857 0.69068 0.69319 0.69810 0.70142 Alpha virt. eigenvalues -- 0.70940 0.71485 0.71946 0.72338 0.72902 Alpha virt. eigenvalues -- 0.73837 0.74961 0.75624 0.76662 0.76923 Alpha virt. eigenvalues -- 0.78748 0.78991 0.79434 0.80472 0.80647 Alpha virt. eigenvalues -- 0.81716 0.82959 0.84279 0.86377 0.86946 Alpha virt. eigenvalues -- 0.87790 0.89467 0.89560 0.91250 0.91537 Alpha virt. eigenvalues -- 0.91976 0.93289 0.94610 0.95712 0.96496 Alpha virt. eigenvalues -- 0.96938 0.98858 1.00531 1.01063 1.01831 Alpha virt. eigenvalues -- 1.03084 1.04447 1.04953 1.07075 1.07417 Alpha virt. eigenvalues -- 1.08448 1.08536 1.09082 1.10030 1.10921 Alpha virt. eigenvalues -- 1.11821 1.12364 1.12838 1.13611 1.14327 Alpha virt. eigenvalues -- 1.16121 1.16299 1.17696 1.19474 1.19511 Alpha virt. eigenvalues -- 1.19753 1.20643 1.20905 1.21718 1.22003 Alpha virt. eigenvalues -- 1.22668 1.22834 1.23317 1.23774 1.24901 Alpha virt. eigenvalues -- 1.25207 1.25234 1.25752 1.27534 1.28620 Alpha virt. eigenvalues -- 1.29757 1.30842 1.33080 1.34067 1.35430 Alpha virt. eigenvalues -- 1.36698 1.36883 1.37859 1.39164 1.40222 Alpha virt. eigenvalues -- 1.41016 1.41842 1.42831 1.44039 1.45175 Alpha virt. eigenvalues -- 1.45509 1.46904 1.47623 1.48503 1.50023 Alpha virt. eigenvalues -- 1.51585 1.52858 1.54639 1.54773 1.55862 Alpha virt. eigenvalues -- 1.58344 1.59106 1.60997 1.61926 1.62930 Alpha virt. eigenvalues -- 1.63754 1.66154 1.66843 1.66874 1.69581 Alpha virt. eigenvalues -- 1.71638 1.72583 1.74995 1.77383 1.79289 Alpha virt. eigenvalues -- 1.80215 1.80814 1.82341 1.83431 1.85323 Alpha virt. eigenvalues -- 1.87044 1.87616 1.88367 1.89699 1.92084 Alpha virt. eigenvalues -- 1.94305 2.01135 2.01322 2.04967 2.07786 Alpha virt. eigenvalues -- 2.08838 2.11269 2.11690 2.12490 2.13185 Alpha virt. eigenvalues -- 2.15263 2.16439 2.19714 2.20498 2.21496 Alpha virt. eigenvalues -- 2.22175 2.22365 2.23556 2.24902 2.27316 Alpha virt. eigenvalues -- 2.30664 2.32009 2.35767 2.36339 2.39410 Alpha virt. eigenvalues -- 2.41755 2.43609 2.47343 2.48900 2.50676 Alpha virt. eigenvalues -- 2.53118 2.53945 2.54304 2.54819 2.55046 Alpha virt. eigenvalues -- 2.55710 2.56713 2.59146 2.62633 2.63289 Alpha virt. eigenvalues -- 2.63914 2.64231 2.65052 2.65742 2.66242 Alpha virt. eigenvalues -- 2.66937 2.68746 2.70537 2.71356 2.71582 Alpha virt. eigenvalues -- 2.71869 2.73015 2.73732 2.74097 2.75080 Alpha virt. eigenvalues -- 2.76774 2.77489 2.79196 2.80521 2.81646 Alpha virt. eigenvalues -- 2.84863 2.85256 2.85411 2.86067 2.90669 Alpha virt. eigenvalues -- 2.92235 2.93950 2.95978 2.96679 2.98007 Alpha virt. eigenvalues -- 2.99254 2.99726 3.00349 3.01416 3.02205 Alpha virt. eigenvalues -- 3.02838 3.03640 3.04728 3.07745 3.08868 Alpha virt. eigenvalues -- 3.10015 3.11159 3.12484 3.14389 3.14687 Alpha virt. eigenvalues -- 3.15404 3.16309 3.17122 3.17373 3.18438 Alpha virt. eigenvalues -- 3.19323 3.20177 3.20990 3.21787 3.23108 Alpha virt. eigenvalues -- 3.23452 3.24309 3.26137 3.27154 3.27817 Alpha virt. eigenvalues -- 3.28975 3.29834 3.31270 3.31991 3.33678 Alpha virt. eigenvalues -- 3.34650 3.35522 3.36491 3.37745 3.38227 Alpha virt. eigenvalues -- 3.39141 3.39952 3.40578 3.41486 3.41747 Alpha virt. eigenvalues -- 3.42898 3.43399 3.43722 3.44290 3.44766 Alpha virt. eigenvalues -- 3.45460 3.46641 3.47551 3.47808 3.48037 Alpha virt. eigenvalues -- 3.49129 3.50243 3.50795 3.51898 3.52640 Alpha virt. eigenvalues -- 3.53143 3.54804 3.55996 3.56780 3.59532 Alpha virt. eigenvalues -- 3.60560 3.61301 3.62091 3.62565 3.63277 Alpha virt. eigenvalues -- 3.63600 3.64844 3.65657 3.66100 3.67749 Alpha virt. eigenvalues -- 3.67890 3.70529 3.72039 3.72692 3.73256 Alpha virt. eigenvalues -- 3.75592 3.76681 3.77245 3.78526 3.79750 Alpha virt. eigenvalues -- 3.80505 3.81182 3.81644 3.82081 3.83582 Alpha virt. eigenvalues -- 3.84770 3.85533 3.86708 3.89408 3.93904 Alpha virt. eigenvalues -- 3.94666 4.01271 4.04587 4.04834 4.07204 Alpha virt. eigenvalues -- 4.08491 4.12302 4.13917 4.15032 4.17007 Alpha virt. eigenvalues -- 4.21094 4.24540 4.37025 4.41386 4.42575 Alpha virt. eigenvalues -- 4.43304 4.47062 4.48826 4.57668 4.59394 Alpha virt. eigenvalues -- 4.67575 4.67938 4.77019 4.97901 5.01302 Alpha virt. eigenvalues -- 5.15124 5.15710 5.26126 5.90636 6.76911 Alpha virt. eigenvalues -- 6.84521 6.93340 7.13102 7.15717 23.52091 Alpha virt. eigenvalues -- 23.63109 23.76229 23.80478 23.85475 23.85779 Alpha virt. eigenvalues -- 23.88692 23.88961 23.89177 23.94145 23.94955 Alpha virt. eigenvalues -- 23.95861 23.98949 24.01204 24.02624 24.03562 Alpha virt. eigenvalues -- 24.06354 49.90051 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.26324 -10.40285 -10.39937 -10.33649 -10.33573 1 1 C 1S -0.00001 0.00071 0.00001 -0.00000 0.00000 2 2S 0.00007 0.00055 -0.00001 -0.00000 -0.00000 3 2PX -0.00009 -0.00021 -0.00000 -0.00001 0.00003 4 2PY -0.00009 -0.00031 -0.00000 -0.00001 -0.00000 5 2PZ -0.00001 0.00020 -0.00002 0.00001 0.00000 6 3S -0.00030 0.00064 0.00028 0.00002 0.00000 7 3PX 0.00052 0.00029 -0.00006 0.00008 -0.00017 8 3PY 0.00059 0.00053 -0.00010 0.00006 0.00001 9 3PZ -0.00019 -0.00046 0.00017 -0.00007 0.00000 10 4S -0.00036 0.00166 -0.00134 -0.00059 0.00002 11 4PX 0.00080 0.00073 0.00058 0.00039 0.00022 12 4PY 0.00049 0.00052 0.00047 0.00037 -0.00019 13 4PZ 0.00157 0.00057 -0.00032 -0.00016 -0.00057 14 5S -0.04535 0.02816 -0.01485 -0.00586 -0.01711 15 5PX 0.00532 -0.00316 0.00192 0.00093 0.00246 16 5PY 0.00693 -0.00427 0.00211 0.00086 0.00209 17 5PZ -0.00354 0.00151 -0.00091 -0.00029 -0.00083 18 6D 0 0.00002 -0.00002 0.00000 -0.00000 -0.00000 19 6D+1 0.00005 0.00002 -0.00001 0.00001 -0.00001 20 6D-1 0.00009 0.00002 0.00000 0.00001 0.00000 21 6D+2 0.00002 0.00000 -0.00000 -0.00000 0.00001 22 6D-2 -0.00002 0.00004 0.00002 0.00001 0.00000 23 7D 0 0.00072 0.00010 -0.00008 -0.00006 -0.00009 24 7D+1 -0.00022 0.00044 -0.00000 0.00009 0.00003 25 7D-1 -0.00047 0.00075 -0.00010 0.00006 0.00007 26 7D+2 -0.00000 0.00023 0.00005 0.00009 -0.00010 27 7D-2 -0.00060 -0.00093 -0.00009 -0.00012 0.00008 28 2 C 1S -0.00001 0.56300 0.00023 0.00000 -0.00001 29 2S 0.00003 0.46311 0.00020 0.00001 -0.00002 30 2PX -0.00017 -0.00002 -0.00003 0.00003 -0.00001 31 2PY -0.00015 -0.00002 -0.00007 -0.00001 0.00004 32 2PZ -0.00009 0.00003 -0.00004 0.00004 0.00001 33 3S 0.00014 0.02206 0.00002 -0.00021 0.00022 34 3PX -0.00037 -0.00343 0.00010 -0.00011 0.00009 35 3PY -0.00019 -0.00304 0.00034 0.00011 -0.00017 36 3PZ -0.00056 -0.00247 0.00019 -0.00026 0.00004 37 4S 0.01481 -0.00545 0.00050 0.00133 -0.00192 38 4PX -0.00717 -0.00338 0.00051 0.00030 0.00050 39 4PY 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0.000389 -0.000538 -0.000004 0.000000 32 O 0.005980 0.002263 0.009424 0.063933 -0.001883 0.000014 33 H 0.000093 -0.000003 -0.000126 -0.000440 0.000002 -0.000000 34 H 0.000198 -0.000029 -0.000032 0.000655 -0.000000 -0.000000 35 H 0.000245 -0.000037 0.000718 0.000378 -0.000001 0.000000 25 26 27 28 29 30 1 C -0.000012 0.000087 -0.000593 0.002150 0.004474 0.027135 2 C 0.000017 0.000066 -0.002994 0.008928 0.005500 -0.030721 3 C -0.000169 -0.000142 -0.001808 -0.024678 -0.048981 0.363930 4 C 0.000609 0.001801 -0.029150 0.371701 0.397315 -0.013435 5 C -0.001020 0.003955 0.021028 -0.027188 -0.014307 -0.024848 6 C -0.000057 0.000621 0.013977 0.030759 -0.063352 0.008307 7 C 0.000035 0.000162 0.002367 -0.012938 0.048919 -0.005515 8 C -0.000003 -0.000003 -0.000151 -0.005304 0.021008 -0.001076 9 C -0.000002 0.000003 0.000121 0.000502 0.001635 0.000091 10 C -0.000288 -0.000049 -0.000070 0.001969 -0.002214 -0.000221 11 C -0.000567 -0.000526 0.001041 0.009025 -0.005577 0.002325 12 H 0.000005 -0.000008 0.000019 0.000043 0.000043 0.000002 13 H -0.000000 0.000000 0.000000 -0.000001 0.000003 -0.000000 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000002 0.000000 15 H 0.000000 -0.000000 -0.000000 -0.000002 0.000058 -0.000000 16 H -0.000000 -0.000000 0.000007 0.000366 0.002816 -0.000093 17 C 0.003009 0.012837 -0.107952 -0.048980 0.018406 -0.003351 18 C 0.024363 -0.012151 0.427566 0.007382 0.007535 0.031836 19 C -0.067731 0.388779 -0.015863 0.034097 -0.004510 -0.016007 20 C 0.434818 -0.059093 0.018712 0.000425 0.000658 0.002463 21 C -0.062821 0.012204 0.003614 0.000120 -0.001849 -0.001946 22 C 0.015453 -0.000402 0.010834 -0.002416 -0.002952 0.014336 23 H -0.000299 0.000069 -0.000368 0.000046 -0.000050 0.000027 24 H -0.004861 -0.000302 0.000083 0.000000 -0.000001 -0.000002 25 H 0.537136 -0.004674 -0.000350 0.000000 -0.000000 0.000002 26 H -0.004674 0.541881 -0.005509 -0.000002 -0.000001 0.000007 27 H -0.000350 -0.005509 0.548702 0.002249 -0.000136 -0.001267 28 H 0.000000 -0.000002 0.002249 0.515282 -0.029723 -0.008307 29 H -0.000000 -0.000001 -0.000136 -0.029723 0.524381 0.005380 30 H 0.000002 0.000007 -0.001267 -0.008307 0.005380 0.516813 31 H 0.000000 -0.000001 -0.000007 -0.002370 -0.005993 -0.029885 32 O 0.000007 0.000004 -0.000382 0.000971 -0.007751 -0.001928 33 H 0.000000 -0.000000 -0.000000 0.000007 -0.000016 -0.000262 34 H 0.000000 -0.000000 -0.000002 -0.000020 0.000126 0.000233 35 H -0.000000 -0.000000 0.000016 -0.000011 0.000019 0.001159 31 32 33 34 35 1 C -0.022299 0.137317 0.453327 0.352112 0.388008 2 C -0.026905 0.273700 -0.072981 0.021610 -0.044964 3 C 0.446004 -0.032199 -0.001386 0.000135 0.013382 4 C -0.028841 -0.046594 0.001185 -0.006308 0.006417 5 C 0.009810 -0.057155 0.001020 -0.002304 -0.006292 6 C 0.000559 -0.005306 -0.000403 0.002471 0.000309 7 C 0.006328 -0.025200 -0.000065 -0.000734 -0.000573 8 C -0.001402 0.029106 -0.000122 -0.000928 0.000123 9 C 0.000126 0.002688 -0.000007 0.000020 -0.000012 10 C -0.000156 0.009495 0.000023 -0.000029 -0.000004 11 C -0.000670 0.033568 -0.000104 0.000394 -0.000306 12 H -0.000001 -0.000110 0.000000 -0.000000 0.000000 13 H 0.000000 0.000001 -0.000000 0.000000 -0.000000 14 H -0.000000 0.000008 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000008 0.000000 0.000000 -0.000000 16 H 0.000087 -0.004621 -0.000001 -0.000032 0.000000 17 C -0.007691 -0.018522 -0.000361 -0.001948 0.003873 18 C -0.007699 -0.040352 0.000805 -0.000794 -0.001074 19 C -0.000937 0.005980 0.000093 0.000198 0.000245 20 C -0.000424 0.002263 -0.000003 -0.000029 -0.000037 21 C 0.000389 0.009424 -0.000126 -0.000032 0.000718 22 C -0.000538 0.063933 -0.000440 0.000655 0.000378 23 H -0.000004 -0.001883 0.000002 -0.000000 -0.000001 24 H 0.000000 0.000014 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000007 0.000000 0.000000 -0.000000 26 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 27 H -0.000007 -0.000382 -0.000000 -0.000002 0.000016 28 H -0.002370 0.000971 0.000007 -0.000020 -0.000011 29 H -0.005993 -0.007751 -0.000016 0.000126 0.000019 30 H -0.029885 -0.001928 -0.000262 0.000233 0.001159 31 H 0.508603 0.000444 0.000101 -0.000070 -0.000442 32 O 0.000444 7.996050 0.004019 0.000922 0.003838 33 H 0.000101 0.004019 0.488048 -0.018818 -0.020786 34 H -0.000070 0.000922 -0.018818 0.508420 -0.025647 35 H -0.000442 0.003838 -0.020786 -0.025647 0.523206 Mulliken charges: 1 1 C -0.668129 2 C 0.538106 3 C -0.242206 4 C -0.548489 5 C 0.933067 6 C 0.999791 7 C -0.334476 8 C -0.339798 9 C -0.096008 10 C -0.145188 11 C -0.521380 12 H 0.140120 13 H 0.120476 14 H 0.129437 15 H 0.120317 16 H 0.124528 17 C 0.821690 18 C -0.548106 19 C -0.218537 20 C -0.058936 21 C -0.180443 22 C -0.467723 23 H 0.138384 24 H 0.121321 25 H 0.127399 26 H 0.120386 27 H 0.116267 28 H 0.175918 29 H 0.149138 30 H 0.164817 31 H 0.163882 32 O -0.331740 33 H 0.167254 34 H 0.170401 35 H 0.158456 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172018 2 C 0.538106 3 C 0.086493 4 C -0.223432 5 C 0.933067 6 C 0.999791 7 C -0.209948 8 C -0.219481 9 C 0.033430 10 C -0.024712 11 C -0.381259 17 C 0.821690 18 C -0.431839 19 C -0.098151 20 C 0.068463 21 C -0.059122 22 C -0.329339 32 O -0.331740 Electronic spatial extent (au): = 4527.3409 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8808 Y= 0.7959 Z= 1.7428 Tot= 2.1087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.7586 YY= -70.4005 ZZ= -97.7540 XY= 1.3447 XZ= 3.2025 YZ= 5.5380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5457 YY= 5.9039 ZZ= -21.4496 XY= 1.3447 XZ= 3.2025 YZ= 5.5380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.0757 YYY= 45.1830 ZZZ= 1.0646 XYY= 44.2392 XXY= -20.7401 XXZ= -9.7534 XZZ= 23.9594 YZZ= 0.8975 YYZ= -16.0946 XYZ= -2.1637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2559.7509 YYYY= -1964.2871 ZZZZ= -558.6360 XXXY= -28.6842 XXXZ= 86.6984 YYYX= 42.8880 YYYZ= 12.8173 ZZZX= 4.7003 ZZZY= 15.1102 XXYY= -676.9034 XXZZ= -645.3128 YYZZ= -440.2659 XXYZ= -10.5304 YYXZ= -39.1747 ZZXY= -8.6797 N-N= 1.247532042378D+03 E-N=-4.180875590326D+03 KE= 7.300662247191D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.263245 29.126222 2 O -10.402845 15.956861 3 O -10.399373 15.956611 4 O -10.336491 15.951615 5 O -10.335732 15.951195 6 O -10.334091 15.953918 7 O -10.325599 15.951897 8 O -10.325511 15.951781 9 O -10.325333 15.953781 10 O -10.323628 15.951812 11 O -10.322682 15.951706 12 O -10.321244 15.952804 13 O -10.318853 15.952573 14 O -10.312146 15.952272 15 O -10.310944 15.952177 16 O -10.310293 15.952082 17 O -10.310087 15.952177 18 O -10.295985 15.952894 19 O -1.195474 2.671135 20 O -1.028918 1.476654 21 O -1.001528 1.504119 22 O -0.969217 1.497310 23 O -0.925591 1.531130 24 O -0.897214 1.608268 25 O -0.895839 1.605183 26 O -0.888793 1.663335 27 O -0.878528 1.512679 28 O -0.831433 1.558494 29 O -0.787081 1.470974 30 O -0.758738 1.517611 31 O -0.748874 1.487261 32 O -0.743134 1.512510 33 O -0.704718 1.412905 34 O -0.676610 1.306148 35 O -0.668513 1.417304 36 O -0.647923 1.303084 37 O -0.627422 1.285059 38 O -0.622852 1.200368 39 O -0.612257 1.403885 40 O -0.601612 1.393166 41 O -0.593280 1.460839 42 O -0.587999 1.554829 43 O -0.578841 1.330307 44 O -0.571981 1.371074 45 O -0.567248 1.226291 46 O -0.566563 1.247443 47 O -0.555679 1.355100 48 O -0.550358 1.336908 49 O -0.534320 1.355833 50 O -0.517043 1.133162 51 O -0.515519 1.178659 52 O -0.508483 1.134646 53 O -0.505060 1.291567 54 O -0.501498 1.427163 55 O -0.494091 1.651018 56 O -0.493531 1.447743 57 O -0.484147 1.473450 58 O -0.478037 1.505191 59 O -0.435540 1.383233 60 O -0.402592 1.154479 61 O -0.396406 1.168830 62 O -0.395533 1.187034 63 O -0.392838 1.995354 64 V -0.259446 1.474473 65 V -0.164670 1.439247 66 V -0.161713 1.627047 67 V -0.154992 1.330033 68 V -0.142509 1.364102 69 V -0.119534 0.943810 70 V -0.113215 0.845315 71 V -0.095077 0.387536 72 V -0.093049 0.448043 73 V -0.089450 0.366837 74 V -0.076512 0.400174 75 V -0.072555 0.360847 76 V -0.069441 0.332464 77 V -0.065001 0.322773 78 V -0.059472 0.348915 79 V -0.057225 0.343564 80 V -0.050114 0.367326 81 V -0.048803 0.349074 82 V -0.042276 0.361166 83 V -0.037365 0.383612 84 V -0.035920 0.372914 85 V -0.027362 0.343314 86 V -0.021902 0.391278 87 V -0.020859 0.396056 88 V -0.015975 0.687857 89 V -0.014132 0.560927 90 V -0.011800 0.552000 91 V -0.007509 0.576895 92 V -0.006608 0.451444 93 V -0.003821 0.640130 94 V 0.003903 0.433794 95 V 0.006973 0.458196 96 V 0.012418 0.590981 97 V 0.015321 0.678569 98 V 0.018777 0.661302 99 V 0.019826 0.547690 100 V 0.025174 0.554759 101 V 0.031876 0.557928 102 V 0.036990 0.517387 103 V 0.038911 0.477268 104 V 0.042410 0.506509 105 V 0.044860 0.510751 106 V 0.047600 0.724992 107 V 0.050142 0.611803 108 V 0.052911 0.456520 109 V 0.059014 0.605579 110 V 0.061086 0.729526 111 V 0.063151 0.759442 112 V 0.069336 0.602809 113 V 0.070349 0.741387 114 V 0.075017 0.750490 115 V 0.077550 0.912245 116 V 0.081518 0.712157 117 V 0.084180 0.901251 118 V 0.089420 0.732336 119 V 0.091229 0.792512 120 V 0.093477 0.660356 121 V 0.096475 0.761461 122 V 0.099862 0.693365 123 V 0.101729 0.674781 124 V 0.103808 0.657167 125 V 0.106969 0.765338 126 V 0.107968 0.757436 127 V 0.111245 0.625172 128 V 0.112399 0.713217 129 V 0.117591 0.770212 130 V 0.120596 0.773236 131 V 0.123078 0.767025 132 V 0.124086 0.699715 133 V 0.128574 0.777198 134 V 0.132692 0.842445 135 V 0.135268 0.921064 136 V 0.136070 0.836820 137 V 0.140748 0.819097 138 V 0.143860 0.792177 139 V 0.146226 0.763115 140 V 0.150589 1.074836 141 V 0.154790 0.857254 142 V 0.157277 0.873356 143 V 0.157974 0.743133 144 V 0.161155 0.752648 145 V 0.164439 0.985474 146 V 0.168583 0.801398 147 V 0.169616 0.772429 148 V 0.174285 0.786574 149 V 0.181235 0.853514 150 V 0.187351 1.115134 151 V 0.191816 0.911012 152 V 0.193853 1.026956 153 V 0.194286 0.875299 154 V 0.201891 0.953179 155 V 0.205113 1.062703 156 V 0.210368 1.097030 157 V 0.211795 1.030872 158 V 0.214747 1.061686 159 V 0.220490 1.199276 160 V 0.225812 1.211553 161 V 0.230804 0.965207 162 V 0.240696 0.899017 163 V 0.241523 1.161626 164 V 0.250467 0.985618 165 V 0.254575 1.253722 166 V 0.262538 1.054437 167 V 0.265756 1.078645 168 V 0.272948 1.113358 169 V 0.279324 1.285446 170 V 0.290035 1.394936 171 V 0.305613 1.091243 172 V 0.319192 1.146994 173 V 0.321483 1.094435 174 V 0.329120 1.162980 175 V 0.336720 1.452157 176 V 0.351424 1.240299 177 V 0.357217 1.401268 178 V 0.360161 1.503571 179 V 0.377648 1.640161 180 V 0.382694 1.468938 181 V 0.387413 1.455353 182 V 0.389473 1.351317 183 V 0.394074 1.468845 184 V 0.396600 1.417925 185 V 0.399891 1.458921 186 V 0.402408 1.500502 187 V 0.408799 1.547022 188 V 0.413632 1.536561 189 V 0.419319 1.442906 190 V 0.423290 1.548773 191 V 0.428655 1.436015 192 V 0.429147 1.483369 193 V 0.432830 1.739156 194 V 0.444565 1.492341 195 V 0.453257 1.650243 196 V 0.458003 1.520691 197 V 0.458906 1.429386 198 V 0.471333 1.605567 199 V 0.474279 1.587061 200 V 0.478094 1.616556 201 V 0.479525 1.533853 202 V 0.482488 1.505044 203 V 0.494122 1.520677 204 V 0.501920 1.579820 205 V 0.505385 1.524487 206 V 0.508711 1.568516 207 V 0.511181 1.511936 208 V 0.515823 1.692152 209 V 0.519487 1.685518 210 V 0.523442 1.609914 211 V 0.526797 1.602820 212 V 0.529012 1.566511 213 V 0.532160 1.686509 214 V 0.535744 1.626987 215 V 0.537931 1.613776 216 V 0.547488 1.741516 217 V 0.549642 1.635632 218 V 0.553257 1.526711 219 V 0.562914 1.655947 220 V 0.570051 1.590110 221 V 0.572232 1.690467 222 V 0.577198 1.785217 223 V 0.583091 1.648943 224 V 0.583626 1.882997 225 V 0.591386 1.606523 226 V 0.592856 1.740330 227 V 0.601414 1.709775 228 V 0.607068 1.866453 229 V 0.608586 1.677181 230 V 0.611349 1.858173 231 V 0.624903 1.862358 232 V 0.627717 1.652662 233 V 0.632618 1.682259 234 V 0.638056 1.621098 235 V 0.643836 1.761089 236 V 0.645329 1.733809 237 V 0.651721 1.744639 238 V 0.660182 1.929436 239 V 0.663128 2.033536 240 V 0.668887 1.820545 241 V 0.671639 2.006701 242 V 0.678847 1.697668 243 V 0.684874 1.881371 244 V 0.688569 1.793548 245 V 0.690679 1.717284 246 V 0.693194 1.725639 247 V 0.698100 1.771301 248 V 0.701416 1.800057 249 V 0.709398 1.605903 250 V 0.714855 1.771174 251 V 0.719464 1.823229 252 V 0.723384 1.739616 253 V 0.729023 1.954369 254 V 0.738370 1.737446 255 V 0.749607 1.799172 256 V 0.756242 1.775962 257 V 0.766617 1.878390 258 V 0.769230 1.835149 259 V 0.787480 1.721604 260 V 0.789908 1.822176 261 V 0.794336 1.646782 262 V 0.804722 1.750427 263 V 0.806473 1.798874 264 V 0.817163 1.776499 265 V 0.829592 1.885481 266 V 0.842795 1.779141 267 V 0.863770 1.785662 268 V 0.869459 1.788705 269 V 0.877901 1.778918 270 V 0.894674 1.824521 271 V 0.895603 1.755801 272 V 0.912500 1.830168 273 V 0.915368 1.745401 274 V 0.919760 1.804005 275 V 0.932895 1.837931 276 V 0.946099 1.813857 277 V 0.957122 1.837383 278 V 0.964958 1.837269 279 V 0.969378 1.846249 280 V 0.988575 1.816991 281 V 1.005312 1.854101 282 V 1.010635 1.884978 283 V 1.018306 1.876149 284 V 1.030838 2.020001 285 V 1.044469 1.908422 286 V 1.049526 1.944664 287 V 1.070753 1.943852 288 V 1.074173 1.954555 289 V 1.084484 2.082962 290 V 1.085361 2.048899 291 V 1.090816 2.075280 292 V 1.100300 2.136561 293 V 1.109211 2.270921 294 V 1.118206 2.035470 295 V 1.123643 2.093355 296 V 1.128382 2.244895 297 V 1.136113 2.185298 298 V 1.143268 2.088639 299 V 1.161213 2.228964 300 V 1.162994 2.184823 301 V 1.176956 2.322229 302 V 1.194742 2.322011 303 V 1.195115 2.373436 304 V 1.197525 2.350249 305 V 1.206429 2.550719 306 V 1.209050 2.276402 307 V 1.217176 2.400698 308 V 1.220027 2.353809 309 V 1.226675 2.325373 310 V 1.228338 2.317838 311 V 1.233172 2.463512 312 V 1.237742 2.283725 313 V 1.249010 2.377353 314 V 1.252069 2.288349 315 V 1.252339 2.365442 316 V 1.257516 2.572391 317 V 1.275343 2.489422 318 V 1.286197 2.477729 319 V 1.297573 2.413360 320 V 1.308416 2.497845 321 V 1.330795 2.478617 322 V 1.340672 2.342392 323 V 1.354304 2.435282 324 V 1.366982 2.534846 325 V 1.368829 2.518918 326 V 1.378593 2.486834 327 V 1.391644 2.567538 328 V 1.402222 2.679361 329 V 1.410164 2.691197 330 V 1.418421 2.680655 331 V 1.428307 2.673126 332 V 1.440394 2.588445 333 V 1.451747 2.684403 334 V 1.455088 2.797596 335 V 1.469043 2.789853 336 V 1.476227 2.642868 337 V 1.485034 2.827308 338 V 1.500228 2.634737 339 V 1.515854 2.699455 340 V 1.528584 2.701247 341 V 1.546393 2.737824 342 V 1.547726 2.627599 343 V 1.558623 2.552822 344 V 1.583435 2.637288 345 V 1.591061 2.588206 346 V 1.609974 3.048770 347 V 1.619265 2.854435 348 V 1.629295 2.877522 349 V 1.637537 2.851127 350 V 1.661536 2.839867 351 V 1.668429 2.826454 352 V 1.668738 2.957209 353 V 1.695815 2.805746 354 V 1.716384 2.786001 355 V 1.725830 2.819095 356 V 1.749954 2.834115 357 V 1.773828 3.005913 358 V 1.792888 2.832446 359 V 1.802152 2.856439 360 V 1.808140 2.904790 361 V 1.823415 2.850686 362 V 1.834309 2.966072 363 V 1.853234 2.969953 364 V 1.870437 2.939143 365 V 1.876163 2.966652 366 V 1.883668 3.158011 367 V 1.896994 2.975656 368 V 1.920836 2.989552 369 V 1.943051 3.394020 370 V 2.011351 3.190744 371 V 2.013221 3.299104 372 V 2.049666 3.345044 373 V 2.077861 3.573063 374 V 2.088385 3.472536 375 V 2.112689 3.697147 376 V 2.116902 3.973257 377 V 2.124901 4.096775 378 V 2.131845 3.777614 379 V 2.152633 3.793588 380 V 2.164392 3.555717 381 V 2.197142 3.578873 382 V 2.204979 4.034959 383 V 2.214955 3.848183 384 V 2.221754 4.342418 385 V 2.223649 4.347495 386 V 2.235559 3.586525 387 V 2.249022 4.057509 388 V 2.273158 3.646276 389 V 2.306639 4.190402 390 V 2.320085 3.607657 391 V 2.357674 3.716398 392 V 2.363395 3.891840 393 V 2.394099 3.883396 394 V 2.417552 4.059614 395 V 2.436089 3.959145 396 V 2.473434 4.072347 397 V 2.488996 3.970274 398 V 2.506759 4.297826 399 V 2.531179 4.597389 400 V 2.539446 4.465560 401 V 2.543042 4.242801 402 V 2.548193 3.838211 403 V 2.550463 3.706497 404 V 2.557098 4.599773 405 V 2.567128 4.160651 406 V 2.591457 5.793671 407 V 2.626335 4.286795 408 V 2.632889 4.274966 409 V 2.639137 4.197218 410 V 2.642313 4.175093 411 V 2.650520 4.141414 412 V 2.657425 4.251327 413 V 2.662418 4.583216 414 V 2.669372 4.599649 415 V 2.687461 4.759143 416 V 2.705371 5.264329 417 V 2.713565 5.805173 418 V 2.715817 5.976217 419 V 2.718694 6.038039 420 V 2.730145 5.461985 421 V 2.737317 5.221530 422 V 2.740966 5.124891 423 V 2.750803 5.018258 424 V 2.767737 5.393585 425 V 2.774892 5.458306 426 V 2.791956 5.557134 427 V 2.805208 5.817300 428 V 2.816464 5.680423 429 V 2.848635 5.331832 430 V 2.852559 5.626034 431 V 2.854113 5.357569 432 V 2.860665 5.110956 433 V 2.906687 5.479919 434 V 2.922354 5.396342 435 V 2.939504 5.795076 436 V 2.959778 5.574267 437 V 2.966793 6.116906 438 V 2.980069 5.248895 439 V 2.992542 5.862390 440 V 2.997261 6.041606 441 V 3.003487 5.318258 442 V 3.014158 5.535839 443 V 3.022051 5.135965 444 V 3.028376 5.345275 445 V 3.036396 5.420057 446 V 3.047282 5.304198 447 V 3.077446 5.331929 448 V 3.088680 5.102792 449 V 3.100146 5.148735 450 V 3.111594 5.612280 451 V 3.124838 5.493137 452 V 3.143893 5.300661 453 V 3.146872 5.355351 454 V 3.154039 5.806448 455 V 3.163092 5.155477 456 V 3.171219 5.228380 457 V 3.173731 5.234553 458 V 3.184375 5.417810 459 V 3.193228 5.631637 460 V 3.201775 5.349239 461 V 3.209901 5.376988 462 V 3.217872 5.480719 463 V 3.231079 5.652314 464 V 3.234524 5.726674 465 V 3.243093 5.497519 466 V 3.261374 5.864791 467 V 3.271545 5.584814 468 V 3.278174 5.789540 469 V 3.289751 5.877788 470 V 3.298344 5.744249 471 V 3.312699 6.110187 472 V 3.319907 5.634802 473 V 3.336775 5.933367 474 V 3.346501 5.910188 475 V 3.355223 6.165366 476 V 3.364909 5.573056 477 V 3.377446 6.074897 478 V 3.382270 5.760876 479 V 3.391409 5.690849 480 V 3.399522 5.670034 481 V 3.405778 5.842389 482 V 3.414857 5.620679 483 V 3.417467 5.662274 484 V 3.428984 5.470701 485 V 3.433991 5.575228 486 V 3.437224 5.640729 487 V 3.442903 5.805234 488 V 3.447658 5.758138 489 V 3.454603 5.744138 490 V 3.466412 5.680347 491 V 3.475507 6.031605 492 V 3.478078 5.566563 493 V 3.480370 5.899082 494 V 3.491292 5.643872 495 V 3.502431 5.788857 496 V 3.507947 5.684373 497 V 3.518984 5.737312 498 V 3.526403 5.542350 499 V 3.531433 5.780602 500 V 3.548038 5.918957 501 V 3.559959 5.595666 502 V 3.567802 5.572202 503 V 3.595325 5.839667 504 V 3.605603 5.872739 505 V 3.613006 5.950996 506 V 3.620912 6.135356 507 V 3.625647 6.279263 508 V 3.632774 5.934870 509 V 3.636001 5.987260 510 V 3.648437 5.896628 511 V 3.656568 6.119554 512 V 3.660997 6.068718 513 V 3.677494 5.903076 514 V 3.678900 5.961378 515 V 3.705288 6.018077 516 V 3.720392 6.079352 517 V 3.726917 6.185980 518 V 3.732557 6.022630 519 V 3.755916 6.038133 520 V 3.766812 6.064246 521 V 3.772451 6.123252 522 V 3.785265 6.130427 523 V 3.797496 6.245250 524 V 3.805050 6.075664 525 V 3.811822 6.038764 526 V 3.816440 6.063626 527 V 3.820808 5.916825 528 V 3.835819 6.076610 529 V 3.847700 5.913186 530 V 3.855331 6.027516 531 V 3.867083 6.100073 532 V 3.894080 6.500823 533 V 3.939042 6.199548 534 V 3.946661 6.030027 535 V 4.012710 6.301724 536 V 4.045866 6.183487 537 V 4.048342 6.140781 538 V 4.072036 6.276612 539 V 4.084912 6.311674 540 V 4.123019 6.353245 541 V 4.139172 6.632766 542 V 4.150324 6.642223 543 V 4.170069 6.729323 544 V 4.210940 6.625307 545 V 4.245396 6.730605 546 V 4.370247 7.199365 547 V 4.413856 6.821891 548 V 4.425749 6.957833 549 V 4.433039 7.178925 550 V 4.470623 7.020120 551 V 4.488259 7.176759 552 V 4.576676 7.451775 553 V 4.593941 7.375137 554 V 4.675747 7.697423 555 V 4.679379 7.696028 556 V 4.770195 7.940121 557 V 4.979014 8.395396 558 V 5.013016 11.803395 559 V 5.151237 8.365601 560 V 5.157102 8.372940 561 V 5.261262 11.877598 562 V 5.906362 12.410826 563 V 6.769112 10.297675 564 V 6.845205 10.379566 565 V 6.933403 10.480632 566 V 7.131018 10.662650 567 V 7.157169 10.731576 568 V 23.520907 60.274622 569 V 23.631091 60.310657 570 V 23.762285 60.283214 571 V 23.804780 60.324828 572 V 23.854752 60.364031 573 V 23.857790 60.359732 574 V 23.886923 60.380541 575 V 23.889610 60.375173 576 V 23.891770 60.412727 577 V 23.941449 60.391794 578 V 23.949555 60.437657 579 V 23.958608 60.425439 580 V 23.989487 60.410463 581 V 24.012039 60.447767 582 V 24.026238 60.453418 583 V 24.035621 60.472399 584 V 24.063539 60.479310 585 V 49.900511 123.672888 Total kinetic energy from orbitals= 7.300662247191D+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: C17H17O(+1) Storage needed: 1041530 in NPA, 1385992 in NBO (********** available) GSVD: LWork= 170520 too small for GESVD, short by 177282 words or 177282 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.15434 2 C 1 S Val( 2S) 1.11318 -0.39095 3 C 1 S Ryd( 4S) 0.00038 0.94091 4 C 1 S Ryd( 3S) 0.00016 0.75942 5 C 1 S Ryd( 5S) 0.00000 23.07950 6 C 1 px Val( 2p) 1.17562 -0.23160 7 C 1 px Ryd( 4p) 0.00103 0.52427 8 C 1 px Ryd( 3p) 0.00011 0.30453 9 C 1 px Ryd( 5p) 0.00002 2.72883 10 C 1 py Val( 2p) 1.13957 -0.23267 11 C 1 py Ryd( 4p) 0.00096 0.51788 12 C 1 py Ryd( 3p) 0.00016 0.28178 13 C 1 py Ryd( 5p) 0.00004 2.68047 14 C 1 pz Val( 2p) 1.22276 -0.23135 15 C 1 pz Ryd( 4p) 0.00240 0.56976 16 C 1 pz Ryd( 3p) 0.00017 0.31413 17 C 1 pz Ryd( 5p) 0.00005 2.82517 18 C 1 dxy Ryd( 3d) 0.00120 1.52049 19 C 1 dxy Ryd( 4d) 0.00005 3.02014 20 C 1 dxz Ryd( 3d) 0.00139 1.32319 21 C 1 dxz Ryd( 4d) 0.00007 2.88719 22 C 1 dyz Ryd( 3d) 0.00155 1.41363 23 C 1 dyz Ryd( 4d) 0.00009 2.97338 24 C 1 dx2y2 Ryd( 3d) 0.00063 1.40998 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.97055 26 C 1 dz2 Ryd( 3d) 0.00127 1.51903 27 C 1 dz2 Ryd( 4d) 0.00014 3.08494 28 C 2 S Cor( 1S) 1.99937 -10.27776 29 C 2 S Val( 2S) 0.86788 -0.31150 30 C 2 S Ryd( 3S) 0.00497 0.60177 31 C 2 S Ryd( 4S) 0.00009 3.48193 32 C 2 S Ryd( 5S) 0.00003 20.07450 33 C 2 px Val( 2p) 0.75437 -0.20384 34 C 2 px Ryd( 4p) 0.00761 0.83254 35 C 2 px Ryd( 3p) 0.00037 0.82694 36 C 2 px Ryd( 5p) 0.00009 2.18073 37 C 2 py Val( 2p) 0.81550 -0.20627 38 C 2 py Ryd( 4p) 0.00557 0.96581 39 C 2 py Ryd( 3p) 0.00028 0.85357 40 C 2 py Ryd( 5p) 0.00010 2.28365 41 C 2 pz Val( 2p) 0.92054 -0.18329 42 C 2 pz Ryd( 4p) 0.00741 1.01900 43 C 2 pz Ryd( 3p) 0.00069 0.82463 44 C 2 pz Ryd( 5p) 0.00009 2.13928 45 C 2 dxy Ryd( 4d) 0.00080 2.97277 46 C 2 dxy Ryd( 3d) 0.00010 2.66564 47 C 2 dxz Ryd( 4d) 0.00080 2.87332 48 C 2 dxz Ryd( 3d) 0.00007 2.63643 49 C 2 dyz Ryd( 4d) 0.00094 2.85844 50 C 2 dyz Ryd( 3d) 0.00003 2.72721 51 C 2 dx2y2 Ryd( 4d) 0.00104 2.70791 52 C 2 dx2y2 Ryd( 3d) 0.00006 2.47321 53 C 2 dz2 Ryd( 3d) 0.00123 2.83292 54 C 2 dz2 Ryd( 4d) 0.00005 2.88587 55 C 3 S Cor( 1S) 1.99918 -10.18461 56 C 3 S Val( 2S) 1.05109 -0.38738 57 C 3 S Ryd( 4S) 0.00076 1.09856 58 C 3 S Ryd( 3S) 0.00013 0.68631 59 C 3 S Ryd( 5S) 0.00001 23.15480 60 C 3 px Val( 2p) 1.13541 -0.24456 61 C 3 px Ryd( 4p) 0.00158 0.49284 62 C 3 px Ryd( 3p) 0.00022 0.23088 63 C 3 px Ryd( 5p) 0.00009 3.07312 64 C 3 py Val( 2p) 1.16866 -0.24599 65 C 3 py Ryd( 4p) 0.00296 0.64143 66 C 3 py Ryd( 3p) 0.00020 0.37843 67 C 3 py Ryd( 5p) 0.00006 3.10636 68 C 3 pz Val( 2p) 1.09952 -0.24771 69 C 3 pz Ryd( 4p) 0.00236 0.53207 70 C 3 pz Ryd( 3p) 0.00017 0.37133 71 C 3 pz Ryd( 5p) 0.00010 3.03806 72 C 3 dxy Ryd( 3d) 0.00150 1.44967 73 C 3 dxy Ryd( 4d) 0.00004 3.24042 74 C 3 dxz Ryd( 3d) 0.00035 1.35783 75 C 3 dxz Ryd( 4d) 0.00023 2.99497 76 C 3 dyz Ryd( 3d) 0.00098 1.42969 77 C 3 dyz Ryd( 4d) 0.00016 3.19468 78 C 3 dx2y2 Ryd( 3d) 0.00097 1.37385 79 C 3 dx2y2 Ryd( 4d) 0.00018 3.05523 80 C 3 dz2 Ryd( 3d) 0.00161 1.55372 81 C 3 dz2 Ryd( 4d) 0.00011 3.25379 82 C 4 S Cor( 1S) 1.99912 -10.18737 83 C 4 S Val( 2S) 1.01665 -0.38126 84 C 4 S Ryd( 3S) 0.00110 1.10590 85 C 4 S Ryd( 4S) 0.00002 1.83096 86 C 4 S Ryd( 5S) 0.00001 22.06750 87 C 4 px Val( 2p) 1.14954 -0.24889 88 C 4 px Ryd( 3p) 0.00452 0.64964 89 C 4 px Ryd( 4p) 0.00011 0.71638 90 C 4 px Ryd( 5p) 0.00009 2.94644 91 C 4 py Val( 2p) 1.11108 -0.25205 92 C 4 py Ryd( 4p) 0.00250 0.57257 93 C 4 py Ryd( 3p) 0.00015 0.54848 94 C 4 py Ryd( 5p) 0.00009 3.04798 95 C 4 pz Val( 2p) 1.15089 -0.25827 96 C 4 pz Ryd( 3p) 0.00338 0.53169 97 C 4 pz Ryd( 4p) 0.00009 0.73473 98 C 4 pz Ryd( 5p) 0.00006 2.88245 99 C 4 dxy Ryd( 3d) 0.00123 1.53595 100 C 4 dxy Ryd( 4d) 0.00019 3.39056 101 C 4 dxz Ryd( 3d) 0.00070 1.37493 102 C 4 dxz Ryd( 4d) 0.00024 3.15752 103 C 4 dyz Ryd( 3d) 0.00201 1.50309 104 C 4 dyz Ryd( 4d) 0.00014 3.35546 105 C 4 dx2y2 Ryd( 3d) 0.00086 1.35609 106 C 4 dx2y2 Ryd( 4d) 0.00020 3.10668 107 C 4 dz2 Ryd( 3d) 0.00091 1.40548 108 C 4 dz2 Ryd( 4d) 0.00013 3.23851 109 C 5 S Cor( 1S) 1.99898 -10.25051 110 C 5 S Val( 2S) 0.90996 -0.33460 111 C 5 S Ryd( 3S) 0.00145 0.99193 112 C 5 S Ryd( 4S) 0.00103 1.05412 113 C 5 S Ryd( 5S) 0.00002 22.28824 114 C 5 px Val( 2p) 1.02072 -0.20683 115 C 5 px Ryd( 3p) 0.00391 0.75172 116 C 5 px Ryd( 4p) 0.00096 0.98904 117 C 5 px Ryd( 5p) 0.00005 2.98109 118 C 5 py Val( 2p) 0.93326 -0.23073 119 C 5 py Ryd( 3p) 0.00702 0.76707 120 C 5 py Ryd( 4p) 0.00177 0.80723 121 C 5 py Ryd( 5p) 0.00004 3.05926 122 C 5 pz Val( 2p) 0.76933 -0.24905 123 C 5 pz Ryd( 3p) 0.00557 0.59520 124 C 5 pz Ryd( 4p) 0.00171 0.61299 125 C 5 pz Ryd( 5p) 0.00004 3.01573 126 C 5 dxy Ryd( 3d) 0.00071 1.79996 127 C 5 dxy Ryd( 4d) 0.00055 3.60906 128 C 5 dxz Ryd( 3d) 0.00063 1.46787 129 C 5 dxz Ryd( 4d) 0.00026 3.26971 130 C 5 dyz Ryd( 3d) 0.00083 1.58537 131 C 5 dyz Ryd( 4d) 0.00032 3.37669 132 C 5 dx2y2 Ryd( 3d) 0.00076 1.74810 133 C 5 dx2y2 Ryd( 4d) 0.00044 3.46500 134 C 5 dz2 Ryd( 3d) 0.00067 1.64538 135 C 5 dz2 Ryd( 4d) 0.00018 3.27499 136 C 6 S Cor( 1S) 1.99883 -10.18433 137 C 6 S Val( 2S) 0.87771 -0.27847 138 C 6 S Ryd( 4S) 0.00082 1.13017 139 C 6 S Ryd( 5S) 0.00002 21.12431 140 C 6 S Ryd( 3S) 0.00000 1.04880 141 C 6 px Val( 2p) 1.09505 -0.22641 142 C 6 px Ryd( 4p) 0.00688 1.10339 143 C 6 px Ryd( 3p) 0.00099 0.62046 144 C 6 px Ryd( 5p) 0.00010 3.28404 145 C 6 py Val( 2p) 1.11022 -0.22261 146 C 6 py Ryd( 4p) 0.00522 1.01168 147 C 6 py Ryd( 3p) 0.00100 0.47620 148 C 6 py Ryd( 5p) 0.00016 3.36076 149 C 6 pz Val( 2p) 1.04646 -0.25639 150 C 6 pz Ryd( 4p) 0.00240 0.45767 151 C 6 pz Ryd( 3p) 0.00047 0.28601 152 C 6 pz Ryd( 5p) 0.00002 2.72840 153 C 6 dxy Ryd( 3d) 0.00064 2.15709 154 C 6 dxy Ryd( 4d) 0.00063 3.66920 155 C 6 dxz Ryd( 3d) 0.00059 1.36234 156 C 6 dxz Ryd( 4d) 0.00012 3.24212 157 C 6 dyz Ryd( 3d) 0.00036 1.29219 158 C 6 dyz Ryd( 4d) 0.00021 3.18320 159 C 6 dx2y2 Ryd( 3d) 0.00089 2.05430 160 C 6 dx2y2 Ryd( 4d) 0.00076 3.55095 161 C 6 dz2 Ryd( 3d) 0.00111 1.79033 162 C 6 dz2 Ryd( 4d) 0.00007 3.37550 163 C 7 S Cor( 1S) 1.99906 -10.17445 164 C 7 S Val( 2S) 0.94375 -0.30361 165 C 7 S Ryd( 3S) 0.00132 1.15989 166 C 7 S Ryd( 4S) 0.00002 4.20120 167 C 7 S Ryd( 5S) 0.00000 17.82997 168 C 7 px Val( 2p) 1.06698 -0.19136 169 C 7 px Ryd( 4p) 0.00355 0.97908 170 C 7 px Ryd( 3p) 0.00011 0.60891 171 C 7 px Ryd( 5p) 0.00014 3.33995 172 C 7 py Val( 2p) 1.15206 -0.18956 173 C 7 py Ryd( 4p) 0.00550 1.06582 174 C 7 py Ryd( 3p) 0.00011 0.43660 175 C 7 py Ryd( 5p) 0.00009 3.20507 176 C 7 pz Val( 2p) 0.93389 -0.24579 177 C 7 pz Ryd( 4p) 0.00108 0.50885 178 C 7 pz Ryd( 3p) 0.00032 0.32967 179 C 7 pz Ryd( 5p) 0.00003 2.70914 180 C 7 dxy Ryd( 3d) 0.00090 1.96696 181 C 7 dxy Ryd( 4d) 0.00060 3.48351 182 C 7 dxz Ryd( 3d) 0.00045 1.44190 183 C 7 dxz Ryd( 4d) 0.00013 3.01217 184 C 7 dyz Ryd( 3d) 0.00036 1.28217 185 C 7 dyz Ryd( 4d) 0.00006 2.89047 186 C 7 dx2y2 Ryd( 3d) 0.00079 2.10431 187 C 7 dx2y2 Ryd( 4d) 0.00044 3.54720 188 C 7 dz2 Ryd( 3d) 0.00117 1.72815 189 C 7 dz2 Ryd( 4d) 0.00005 3.21751 190 C 8 S Cor( 1S) 1.99915 -10.16422 191 C 8 S Val( 2S) 0.95615 -0.30241 192 C 8 S Ryd( 4S) 0.00100 1.36049 193 C 8 S Ryd( 3S) 0.00005 0.50665 194 C 8 S Ryd( 5S) 0.00001 21.18203 195 C 8 px Val( 2p) 1.10443 -0.18792 196 C 8 px Ryd( 4p) 0.00504 0.86413 197 C 8 px Ryd( 3p) 0.00022 0.42524 198 C 8 px Ryd( 5p) 0.00014 3.17359 199 C 8 py Val( 2p) 1.13606 -0.18942 200 C 8 py Ryd( 4p) 0.00604 0.92181 201 C 8 py Ryd( 3p) 0.00017 0.39729 202 C 8 py Ryd( 5p) 0.00009 3.21596 203 C 8 pz Val( 2p) 0.97760 -0.23813 204 C 8 pz Ryd( 4p) 0.00085 0.45196 205 C 8 pz Ryd( 3p) 0.00026 0.25502 206 C 8 pz Ryd( 5p) 0.00002 2.65326 207 C 8 dxy Ryd( 3d) 0.00064 2.16265 208 C 8 dxy Ryd( 4d) 0.00070 3.38815 209 C 8 dxz Ryd( 3d) 0.00046 1.49308 210 C 8 dxz Ryd( 4d) 0.00009 2.85113 211 C 8 dyz Ryd( 3d) 0.00035 1.40387 212 C 8 dyz Ryd( 4d) 0.00007 2.77257 213 C 8 dx2y2 Ryd( 3d) 0.00089 2.04728 214 C 8 dx2y2 Ryd( 4d) 0.00034 3.33129 215 C 8 dz2 Ryd( 3d) 0.00116 1.76198 216 C 8 dz2 Ryd( 4d) 0.00007 3.03935 217 C 9 S Cor( 1S) 1.99916 -10.17499 218 C 9 S Val( 2S) 0.96654 -0.31198 219 C 9 S Ryd( 3S) 0.00081 1.22439 220 C 9 S Ryd( 4S) 0.00006 2.71099 221 C 9 S Ryd( 5S) 0.00001 19.37460 222 C 9 px Val( 2p) 1.16668 -0.19059 223 C 9 px Ryd( 4p) 0.00660 0.97219 224 C 9 px Ryd( 3p) 0.00023 0.27261 225 C 9 px Ryd( 5p) 0.00005 3.31455 226 C 9 py Val( 2p) 1.05584 -0.17916 227 C 9 py Ryd( 4p) 0.00409 0.71806 228 C 9 py Ryd( 3p) 0.00032 0.44107 229 C 9 py Ryd( 5p) 0.00017 3.31520 230 C 9 pz Val( 2p) 0.89485 -0.23914 231 C 9 pz Ryd( 4p) 0.00080 0.44033 232 C 9 pz Ryd( 3p) 0.00023 0.29182 233 C 9 pz Ryd( 5p) 0.00002 2.58823 234 C 9 dxy Ryd( 3d) 0.00087 1.96335 235 C 9 dxy Ryd( 4d) 0.00039 3.32950 236 C 9 dxz Ryd( 3d) 0.00055 1.32283 237 C 9 dxz Ryd( 4d) 0.00006 2.79504 238 C 9 dyz Ryd( 3d) 0.00025 1.40473 239 C 9 dyz Ryd( 4d) 0.00011 2.86582 240 C 9 dx2y2 Ryd( 3d) 0.00080 2.17968 241 C 9 dx2y2 Ryd( 4d) 0.00071 3.40851 242 C 9 dz2 Ryd( 3d) 0.00117 1.71859 243 C 9 dz2 Ryd( 4d) 0.00006 3.04473 244 C 10 S Cor( 1S) 1.99914 -10.16323 245 C 10 S Val( 2S) 0.95495 -0.30147 246 C 10 S Ryd( 4S) 0.00105 1.36711 247 C 10 S Ryd( 3S) 0.00006 0.49979 248 C 10 S Ryd( 5S) 0.00001 21.16886 249 C 10 px Val( 2p) 1.07310 -0.18671 250 C 10 px Ryd( 4p) 0.00438 0.78001 251 C 10 px Ryd( 3p) 0.00026 0.46562 252 C 10 px Ryd( 5p) 0.00018 3.15371 253 C 10 py Val( 2p) 1.17408 -0.19207 254 C 10 py Ryd( 4p) 0.00687 1.01363 255 C 10 py Ryd( 3p) 0.00017 0.37056 256 C 10 py Ryd( 5p) 0.00007 3.20997 257 C 10 pz Val( 2p) 0.98023 -0.23876 258 C 10 pz Ryd( 4p) 0.00089 0.44589 259 C 10 pz Ryd( 3p) 0.00030 0.25232 260 C 10 pz Ryd( 5p) 0.00002 2.65203 261 C 10 dxy Ryd( 3d) 0.00074 2.10957 262 C 10 dxy Ryd( 4d) 0.00043 3.34657 263 C 10 dxz Ryd( 3d) 0.00033 1.53251 264 C 10 dxz Ryd( 4d) 0.00009 2.85602 265 C 10 dyz Ryd( 3d) 0.00044 1.38264 266 C 10 dyz Ryd( 4d) 0.00004 2.71676 267 C 10 dx2y2 Ryd( 3d) 0.00077 2.13595 268 C 10 dx2y2 Ryd( 4d) 0.00060 3.37277 269 C 10 dz2 Ryd( 3d) 0.00115 1.78571 270 C 10 dz2 Ryd( 4d) 0.00008 3.03198 271 C 11 S Cor( 1S) 1.99907 -10.17670 272 C 11 S Val( 2S) 0.94888 -0.30791 273 C 11 S Ryd( 4S) 0.00146 1.12473 274 C 11 S Ryd( 3S) 0.00002 0.62103 275 C 11 S Ryd( 5S) 0.00001 21.55238 276 C 11 px Val( 2p) 1.11341 -0.19832 277 C 11 px Ryd( 4p) 0.00391 1.08301 278 C 11 px Ryd( 3p) 0.00014 0.59157 279 C 11 px Ryd( 5p) 0.00011 3.39106 280 C 11 py Val( 2p) 1.11067 -0.18627 281 C 11 py Ryd( 4p) 0.00471 0.93340 282 C 11 py Ryd( 3p) 0.00013 0.41905 283 C 11 py Ryd( 5p) 0.00010 3.30917 284 C 11 pz Val( 2p) 0.92531 -0.24731 285 C 11 pz Ryd( 4p) 0.00102 0.50789 286 C 11 pz Ryd( 3p) 0.00030 0.33841 287 C 11 pz Ryd( 5p) 0.00003 2.71878 288 C 11 dxy Ryd( 3d) 0.00083 2.03260 289 C 11 dxy Ryd( 4d) 0.00072 3.49657 290 C 11 dxz Ryd( 3d) 0.00048 1.40447 291 C 11 dxz Ryd( 4d) 0.00008 3.00813 292 C 11 dyz Ryd( 3d) 0.00039 1.34979 293 C 11 dyz Ryd( 4d) 0.00008 2.92360 294 C 11 dx2y2 Ryd( 3d) 0.00084 1.99410 295 C 11 dx2y2 Ryd( 4d) 0.00029 3.46906 296 C 11 dz2 Ryd( 3d) 0.00119 1.73992 297 C 11 dz2 Ryd( 4d) 0.00006 3.21124 298 H 12 S Val( 1S) 0.77240 -0.07315 299 H 12 S Ryd( 2S) 0.00098 0.54587 300 H 12 S Ryd( 3S) 0.00031 2.25617 301 H 12 px Ryd( 2p) 0.00015 2.59977 302 H 12 py Ryd( 2p) 0.00022 2.72969 303 H 12 pz Ryd( 2p) 0.00020 1.90405 304 H 13 S Val( 1S) 0.76865 -0.06618 305 H 13 S Ryd( 2S) 0.00044 1.21376 306 H 13 S Ryd( 3S) 0.00016 1.62622 307 H 13 px Ryd( 2p) 0.00009 2.48697 308 H 13 py Ryd( 2p) 0.00035 2.74210 309 H 13 pz Ryd( 2p) 0.00020 1.82499 310 H 14 S Val( 1S) 0.77234 -0.06702 311 H 14 S Ryd( 2S) 0.00030 0.97251 312 H 14 S Ryd( 3S) 0.00016 1.85345 313 H 14 px Ryd( 2p) 0.00037 2.74305 314 H 14 py Ryd( 2p) 0.00006 2.44263 315 H 14 pz Ryd( 2p) 0.00019 1.82941 316 H 15 S Val( 1S) 0.76935 -0.06617 317 H 15 S Ryd( 2S) 0.00044 1.23679 318 H 15 S Ryd( 3S) 0.00016 1.61001 319 H 15 px Ryd( 2p) 0.00018 2.57017 320 H 15 py Ryd( 2p) 0.00025 2.64188 321 H 15 pz Ryd( 2p) 0.00021 1.83921 322 H 16 S Val( 1S) 0.77935 -0.07851 323 H 16 S Ryd( 2S) 0.00130 0.59855 324 H 16 S Ryd( 3S) 0.00026 2.21851 325 H 16 px Ryd( 2p) 0.00008 2.52101 326 H 16 py Ryd( 2p) 0.00029 2.83065 327 H 16 pz Ryd( 2p) 0.00022 1.86597 328 C 17 S Cor( 1S) 1.99884 -10.18311 329 C 17 S Val( 2S) 0.87594 -0.27800 330 C 17 S Ryd( 4S) 0.00104 1.09985 331 C 17 S Ryd( 5S) 0.00001 21.71097 332 C 17 S Ryd( 3S) 0.00001 0.61633 333 C 17 px Val( 2p) 1.08732 -0.23565 334 C 17 px Ryd( 4p) 0.00621 0.93984 335 C 17 px Ryd( 3p) 0.00103 0.50463 336 C 17 px Ryd( 5p) 0.00009 3.17742 337 C 17 py Val( 2p) 1.06876 -0.24361 338 C 17 py Ryd( 4p) 0.00505 0.76926 339 C 17 py Ryd( 3p) 0.00077 0.44031 340 C 17 py Ryd( 5p) 0.00006 3.08704 341 C 17 pz Val( 2p) 1.10084 -0.23193 342 C 17 pz Ryd( 4p) 0.00277 0.85613 343 C 17 pz Ryd( 3p) 0.00090 0.44332 344 C 17 pz Ryd( 5p) 0.00018 3.30947 345 C 17 dxy Ryd( 3d) 0.00095 1.63653 346 C 17 dxy Ryd( 4d) 0.00031 3.50604 347 C 17 dxz Ryd( 3d) 0.00076 1.83171 348 C 17 dxz Ryd( 4d) 0.00040 3.43399 349 C 17 dyz Ryd( 3d) 0.00078 1.70444 350 C 17 dyz Ryd( 4d) 0.00033 3.46532 351 C 17 dx2y2 Ryd( 3d) 0.00050 1.42494 352 C 17 dx2y2 Ryd( 4d) 0.00036 3.42697 353 C 17 dz2 Ryd( 3d) 0.00059 1.67838 354 C 17 dz2 Ryd( 4d) 0.00048 3.40124 355 C 18 S Cor( 1S) 1.99906 -10.17626 356 C 18 S Val( 2S) 0.94241 -0.30603 357 C 18 S Ryd( 3S) 0.00113 1.22781 358 C 18 S Ryd( 4S) 0.00004 7.03557 359 C 18 S Ryd( 5S) 0.00001 15.14965 360 C 18 px Val( 2p) 1.00900 -0.20936 361 C 18 px Ryd( 4p) 0.00258 0.69339 362 C 18 px Ryd( 3p) 0.00016 0.46053 363 C 18 px Ryd( 5p) 0.00012 3.16871 364 C 18 py Val( 2p) 1.04612 -0.23014 365 C 18 py Ryd( 4p) 0.00276 0.76947 366 C 18 py Ryd( 3p) 0.00019 0.47615 367 C 18 py Ryd( 5p) 0.00007 3.03935 368 C 18 pz Val( 2p) 1.13113 -0.20411 369 C 18 pz Ryd( 4p) 0.00515 0.91708 370 C 18 pz Ryd( 3p) 0.00016 0.34870 371 C 18 pz Ryd( 5p) 0.00007 3.31894 372 C 18 dxy Ryd( 3d) 0.00087 2.04045 373 C 18 dxy Ryd( 4d) 0.00019 3.31856 374 C 18 dxz Ryd( 3d) 0.00078 1.70841 375 C 18 dxz Ryd( 4d) 0.00026 3.25876 376 C 18 dyz Ryd( 3d) 0.00073 1.54662 377 C 18 dyz Ryd( 4d) 0.00036 3.22720 378 C 18 dx2y2 Ryd( 3d) 0.00046 1.47512 379 C 18 dx2y2 Ryd( 4d) 0.00021 3.07005 380 C 18 dz2 Ryd( 3d) 0.00052 1.66517 381 C 18 dz2 Ryd( 4d) 0.00038 3.24183 382 C 19 S Cor( 1S) 1.99915 -10.16519 383 C 19 S Val( 2S) 0.95474 -0.30283 384 C 19 S Ryd( 4S) 0.00103 1.32281 385 C 19 S Ryd( 3S) 0.00005 0.52118 386 C 19 S Ryd( 5S) 0.00001 21.24635 387 C 19 px Val( 2p) 1.09685 -0.20692 388 C 19 px Ryd( 4p) 0.00469 0.80838 389 C 19 px Ryd( 3p) 0.00020 0.28614 390 C 19 px Ryd( 5p) 0.00007 3.07489 391 C 19 py Val( 2p) 1.02346 -0.21373 392 C 19 py Ryd( 4p) 0.00258 0.60289 393 C 19 py Ryd( 3p) 0.00026 0.32600 394 C 19 py Ryd( 5p) 0.00010 2.94509 395 C 19 pz Val( 2p) 1.09846 -0.19832 396 C 19 pz Ryd( 4p) 0.00493 0.81051 397 C 19 pz Ryd( 3p) 0.00021 0.33984 398 C 19 pz Ryd( 5p) 0.00010 3.17141 399 C 19 dxy Ryd( 3d) 0.00099 1.83017 400 C 19 dxy Ryd( 4d) 0.00016 3.15279 401 C 19 dxz Ryd( 3d) 0.00060 1.71093 402 C 19 dxz Ryd( 4d) 0.00050 3.20191 403 C 19 dyz Ryd( 3d) 0.00082 1.96228 404 C 19 dyz Ryd( 4d) 0.00029 3.14738 405 C 19 dx2y2 Ryd( 3d) 0.00038 1.47115 406 C 19 dx2y2 Ryd( 4d) 0.00020 2.94817 407 C 19 dz2 Ryd( 3d) 0.00066 1.70806 408 C 19 dz2 Ryd( 4d) 0.00020 3.11350 409 C 20 S Cor( 1S) 1.99916 -10.17250 410 C 20 S Val( 2S) 0.96453 -0.30963 411 C 20 S Ryd( 3S) 0.00085 1.20871 412 C 20 S Ryd( 4S) 0.00005 2.55457 413 C 20 S Ryd( 5S) 0.00001 19.53510 414 C 20 px Val( 2p) 1.06950 -0.20287 415 C 20 px Ryd( 4p) 0.00435 0.75984 416 C 20 px Ryd( 3p) 0.00022 0.31148 417 C 20 px Ryd( 5p) 0.00007 3.09503 418 C 20 py Val( 2p) 1.03326 -0.21541 419 C 20 py Ryd( 4p) 0.00355 0.69135 420 C 20 py Ryd( 3p) 0.00022 0.28227 421 C 20 py Ryd( 5p) 0.00004 2.93950 422 C 20 pz Val( 2p) 1.03286 -0.18988 423 C 20 pz Ryd( 4p) 0.00370 0.67854 424 C 20 pz Ryd( 3p) 0.00033 0.40503 425 C 20 pz Ryd( 5p) 0.00014 3.18993 426 C 20 dxy Ryd( 3d) 0.00082 1.59217 427 C 20 dxy Ryd( 4d) 0.00033 3.11115 428 C 20 dxz Ryd( 3d) 0.00083 2.01041 429 C 20 dxz Ryd( 4d) 0.00035 3.18477 430 C 20 dyz Ryd( 3d) 0.00075 1.70473 431 C 20 dyz Ryd( 4d) 0.00020 3.09245 432 C 20 dx2y2 Ryd( 3d) 0.00056 1.44493 433 C 20 dx2y2 Ryd( 4d) 0.00009 2.84993 434 C 20 dz2 Ryd( 3d) 0.00064 1.91129 435 C 20 dz2 Ryd( 4d) 0.00038 3.15337 436 C 21 S Cor( 1S) 1.99914 -10.16307 437 C 21 S Val( 2S) 0.95512 -0.30120 438 C 21 S Ryd( 4S) 0.00102 1.29237 439 C 21 S Ryd( 3S) 0.00006 0.48300 440 C 21 S Ryd( 5S) 0.00001 21.28976 441 C 21 px Val( 2p) 1.03539 -0.20113 442 C 21 px Ryd( 4p) 0.00314 0.65072 443 C 21 px Ryd( 3p) 0.00027 0.42109 444 C 21 px Ryd( 5p) 0.00013 3.01855 445 C 21 py Val( 2p) 1.03823 -0.21467 446 C 21 py Ryd( 4p) 0.00295 0.64546 447 C 21 py Ryd( 3p) 0.00024 0.34712 448 C 21 py Ryd( 5p) 0.00008 2.88858 449 C 21 pz Val( 2p) 1.14853 -0.19878 450 C 21 pz Ryd( 4p) 0.00594 0.93722 451 C 21 pz Ryd( 3p) 0.00020 0.35474 452 C 21 pz Ryd( 5p) 0.00006 3.11078 453 C 21 dxy Ryd( 3d) 0.00097 2.05052 454 C 21 dxy Ryd( 4d) 0.00022 3.16602 455 C 21 dxz Ryd( 3d) 0.00084 1.85702 456 C 21 dxz Ryd( 4d) 0.00020 3.16092 457 C 21 dyz Ryd( 3d) 0.00067 1.62817 458 C 21 dyz Ryd( 4d) 0.00029 3.06151 459 C 21 dx2y2 Ryd( 3d) 0.00037 1.60300 460 C 21 dx2y2 Ryd( 4d) 0.00014 2.95306 461 C 21 dz2 Ryd( 3d) 0.00063 1.70280 462 C 21 dz2 Ryd( 4d) 0.00043 3.09545 463 C 22 S Cor( 1S) 1.99907 -10.17333 464 C 22 S Val( 2S) 0.94797 -0.30447 465 C 22 S Ryd( 3S) 0.00152 1.13517 466 C 22 S Ryd( 4S) 0.00003 2.71933 467 C 22 S Ryd( 5S) 0.00001 19.58462 468 C 22 px Val( 2p) 1.09171 -0.21436 469 C 22 px Ryd( 4p) 0.00396 0.98049 470 C 22 px Ryd( 3p) 0.00015 0.47577 471 C 22 px Ryd( 5p) 0.00007 3.16234 472 C 22 py Val( 2p) 0.98248 -0.21810 473 C 22 py Ryd( 4p) 0.00229 0.69406 474 C 22 py Ryd( 3p) 0.00025 0.48609 475 C 22 py Ryd( 5p) 0.00008 3.03445 476 C 22 pz Val( 2p) 1.08317 -0.19480 477 C 22 pz Ryd( 4p) 0.00408 0.82500 478 C 22 pz Ryd( 3p) 0.00019 0.41255 479 C 22 pz Ryd( 5p) 0.00010 3.19724 480 C 22 dxy Ryd( 3d) 0.00099 1.83155 481 C 22 dxy Ryd( 4d) 0.00013 3.30353 482 C 22 dxz Ryd( 3d) 0.00075 1.65683 483 C 22 dxz Ryd( 4d) 0.00039 3.37354 484 C 22 dyz Ryd( 3d) 0.00081 1.86517 485 C 22 dyz Ryd( 4d) 0.00033 3.25078 486 C 22 dx2y2 Ryd( 3d) 0.00050 1.36750 487 C 22 dx2y2 Ryd( 4d) 0.00022 3.07149 488 C 22 dz2 Ryd( 3d) 0.00066 1.66065 489 C 22 dz2 Ryd( 4d) 0.00023 3.26893 490 H 23 S Val( 1S) 0.76820 -0.06741 491 H 23 S Ryd( 2S) 0.00094 0.55148 492 H 23 S Ryd( 3S) 0.00030 2.27552 493 H 23 px Ryd( 2p) 0.00023 2.47698 494 H 23 py Ryd( 2p) 0.00013 2.19016 495 H 23 pz Ryd( 2p) 0.00020 2.59203 496 H 24 S Val( 1S) 0.76890 -0.06554 497 H 24 S Ryd( 2S) 0.00045 1.13855 498 H 24 S Ryd( 3S) 0.00016 1.69704 499 H 24 px Ryd( 2p) 0.00010 2.26172 500 H 24 py Ryd( 2p) 0.00020 2.17957 501 H 24 pz Ryd( 2p) 0.00035 2.61762 502 H 25 S Val( 1S) 0.77234 -0.06636 503 H 25 S Ryd( 2S) 0.00031 0.98839 504 H 25 S Ryd( 3S) 0.00016 1.82962 505 H 25 px Ryd( 2p) 0.00025 2.40746 506 H 25 py Ryd( 2p) 0.00028 2.26380 507 H 25 pz Ryd( 2p) 0.00010 2.34921 508 H 26 S Val( 1S) 0.76997 -0.06797 509 H 26 S Ryd( 2S) 0.00041 1.20858 510 H 26 S Ryd( 3S) 0.00018 1.59106 511 H 26 px Ryd( 2p) 0.00028 2.42524 512 H 26 py Ryd( 2p) 0.00015 2.14539 513 H 26 pz Ryd( 2p) 0.00022 2.47222 514 H 27 S Val( 1S) 0.78479 -0.08789 515 H 27 S Ryd( 3S) 0.00066 1.55402 516 H 27 S Ryd( 2S) 0.00017 1.34349 517 H 27 px Ryd( 2p) 0.00010 2.27927 518 H 27 py Ryd( 2p) 0.00020 2.19712 519 H 27 pz Ryd( 2p) 0.00037 2.67529 520 H 28 S Val( 1S) 0.73509 -0.10912 521 H 28 S Ryd( 2S) 0.00084 1.19301 522 H 28 S Ryd( 3S) 0.00019 1.49951 523 H 28 px Ryd( 2p) 0.00013 2.10369 524 H 28 py Ryd( 2p) 0.00015 2.18319 525 H 28 pz Ryd( 2p) 0.00026 2.72829 526 H 29 S Val( 1S) 0.76407 -0.09501 527 H 29 S Ryd( 2S) 0.00080 1.26539 528 H 29 S Ryd( 3S) 0.00019 1.44433 529 H 29 px Ryd( 2p) 0.00021 2.55796 530 H 29 py Ryd( 2p) 0.00014 2.38294 531 H 29 pz Ryd( 2p) 0.00015 2.14065 532 H 30 S Val( 1S) 0.75571 -0.10420 533 H 30 S Ryd( 2S) 0.00084 0.87746 534 H 30 S Ryd( 3S) 0.00012 1.79527 535 H 30 px Ryd( 2p) 0.00025 2.66784 536 H 30 py Ryd( 2p) 0.00015 2.14156 537 H 30 pz Ryd( 2p) 0.00013 1.97195 538 H 31 S Val( 1S) 0.75580 -0.09741 539 H 31 S Ryd( 2S) 0.00062 0.61649 540 H 31 S Ryd( 3S) 0.00015 2.02083 541 H 31 px Ryd( 2p) 0.00011 2.03784 542 H 31 py Ryd( 2p) 0.00021 2.51572 543 H 31 pz Ryd( 2p) 0.00019 2.26753 544 O 32 S Cor( 1S) 1.99974 -18.99532 545 O 32 S Val( 2S) 1.69263 -1.03906 546 O 32 S Ryd( 4S) 0.00062 1.54688 547 O 32 S Ryd( 3S) 0.00014 1.41038 548 O 32 S Ryd( 5S) 0.00000 49.01438 549 O 32 px Val( 2p) 1.50743 -0.42402 550 O 32 px Ryd( 3p) 0.00157 0.61232 551 O 32 px Ryd( 4p) 0.00015 1.11433 552 O 32 px Ryd( 5p) 0.00004 5.15043 553 O 32 py Val( 2p) 1.55154 -0.41573 554 O 32 py Ryd( 3p) 0.00292 0.63478 555 O 32 py Ryd( 4p) 0.00013 1.31568 556 O 32 py Ryd( 5p) 0.00003 5.13916 557 O 32 pz Val( 2p) 1.75369 -0.42291 558 O 32 pz Ryd( 3p) 0.00402 0.58956 559 O 32 pz Ryd( 4p) 0.00020 1.11743 560 O 32 pz Ryd( 5p) 0.00003 5.10511 561 O 32 dxy Ryd( 3d) 0.00362 1.75034 562 O 32 dxy Ryd( 4d) 0.00003 6.81351 563 O 32 dxz Ryd( 3d) 0.00457 1.70584 564 O 32 dxz Ryd( 4d) 0.00002 6.80387 565 O 32 dyz Ryd( 3d) 0.00380 1.64793 566 O 32 dyz Ryd( 4d) 0.00001 6.79396 567 O 32 dx2y2 Ryd( 3d) 0.00355 1.49755 568 O 32 dx2y2 Ryd( 4d) 0.00001 6.72499 569 O 32 dz2 Ryd( 3d) 0.00376 1.59594 570 O 32 dz2 Ryd( 4d) 0.00005 6.79585 571 H 33 S Val( 1S) 0.75715 -0.07129 572 H 33 S Ryd( 2S) 0.00105 0.90064 573 H 33 S Ryd( 3S) 0.00011 1.69848 574 H 33 px Ryd( 2p) 0.00012 1.84764 575 H 33 py Ryd( 2p) 0.00011 1.86955 576 H 33 pz Ryd( 2p) 0.00025 2.71316 577 H 34 S Val( 1S) 0.75547 -0.09379 578 H 34 S Ryd( 2S) 0.00060 0.58266 579 H 34 S Ryd( 3S) 0.00009 1.99239 580 H 34 px Ryd( 2p) 0.00012 1.88845 581 H 34 py Ryd( 2p) 0.00022 2.52724 582 H 34 pz Ryd( 2p) 0.00014 1.93558 583 H 35 S Val( 1S) 0.76378 -0.09314 584 H 35 S Ryd( 2S) 0.00059 0.51919 585 H 35 S Ryd( 3S) 0.00008 2.06109 586 H 35 px Ryd( 2p) 0.00024 2.65154 587 H 35 py Ryd( 2p) 0.00011 1.84675 588 H 35 pz Ryd( 2p) 0.00012 1.88769 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 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 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom C 17 Population inversion found on atom C 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom C 21 Population inversion found on atom C 22 Population inversion found on atom H 27 Population inversion found on atom O 32 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66234 1.99925 4.65113 0.01196 6.66234 C 2 0.60993 1.99937 3.35829 0.03241 5.39007 C 3 -0.46863 1.99918 4.45468 0.01477 6.46863 C 4 -0.44600 1.99912 4.42817 0.01871 6.44600 C 5 0.33882 1.99898 3.63327 0.02892 5.66118 C 6 -0.15174 1.99883 4.12944 0.02347 6.15174 C 7 -0.11298 1.99906 4.09668 0.01723 6.11298 C 8 -0.19202 1.99915 4.17423 0.01864 6.19202 C 9 -0.10143 1.99916 4.08391 0.01836 6.10143 C 10 -0.20043 1.99914 4.18235 0.01894 6.20043 C 11 -0.11423 1.99907 4.09827 0.01688 6.11423 H 12 0.22575 0.00000 0.77240 0.00185 0.77425 H 13 0.23011 0.00000 0.76865 0.00124 0.76989 H 14 0.22658 0.00000 0.77234 0.00108 0.77342 H 15 0.22941 0.00000 0.76935 0.00124 0.77059 H 16 0.21849 0.00000 0.77935 0.00215 0.78151 C 17 -0.15528 1.99884 4.13285 0.02358 6.15528 C 18 -0.14493 1.99906 4.12867 0.01720 6.14493 C 19 -0.19168 1.99915 4.17350 0.01904 6.19168 C 20 -0.11780 1.99916 4.10015 0.01848 6.11780 C 21 -0.19526 1.99914 4.17727 0.01886 6.19526 C 22 -0.12210 1.99907 4.10532 0.01772 6.12210 H 23 0.22999 0.00000 0.76820 0.00180 0.77001 H 24 0.22985 0.00000 0.76890 0.00125 0.77015 H 25 0.22656 0.00000 0.77234 0.00110 0.77344 H 26 0.22880 0.00000 0.76997 0.00123 0.77120 H 27 0.21369 0.00000 0.78479 0.00151 0.78631 H 28 0.26335 0.00000 0.73509 0.00157 0.73665 H 29 0.23444 0.00000 0.76407 0.00149 0.76556 H 30 0.24280 0.00000 0.75571 0.00149 0.75720 H 31 0.24293 0.00000 0.75580 0.00128 0.75707 O 32 -0.53430 1.99974 6.50529 0.02928 8.53430 H 33 0.24121 0.00000 0.75715 0.00164 0.75879 H 34 0.24336 0.00000 0.75547 0.00117 0.75664 H 35 0.23508 0.00000 0.76378 0.00114 0.76492 ======================================================================= * Total * 1.00000 35.98446 89.62684 0.38869 126.00000 Natural Population -------------------------------------------------------- Core 35.98446 ( 99.9568% of 36) Valence 89.62684 ( 99.5854% of 90) Natural Minimal Basis 125.61131 ( 99.6915% of 126) Natural Rydberg Basis 0.38869 ( 0.3085% of 126) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.87)2p( 2.49)4p( 0.02) C 3 [core]2S( 1.05)2p( 3.40)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.02)2p( 3.41)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.91)2p( 2.72)3p( 0.02) C 6 [core]2S( 0.88)2p( 3.25)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.15)4p( 0.01) C 8 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 9 [core]2S( 0.97)2p( 3.12)4p( 0.01) C 10 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 11 [core]2S( 0.95)2p( 3.15)4p( 0.01) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.77) H 15 1S( 0.77) H 16 1S( 0.78) C 17 [core]2S( 0.88)2p( 3.26)4p( 0.01) C 18 [core]2S( 0.94)2p( 3.19)4p( 0.01) C 19 [core]2S( 0.95)2p( 3.22)4p( 0.01) C 20 [core]2S( 0.96)2p( 3.14)4p( 0.01) C 21 [core]2S( 0.96)2p( 3.22)4p( 0.01) C 22 [core]2S( 0.95)2p( 3.16)4p( 0.01) H 23 1S( 0.77) H 24 1S( 0.77) H 25 1S( 0.77) H 26 1S( 0.77) H 27 1S( 0.78) H 28 1S( 0.74) H 29 1S( 0.76) H 30 1S( 0.76) H 31 1S( 0.76) O 32 [core]2S( 1.69)2p( 4.81)3p( 0.01)3d( 0.02) H 33 1S( 0.76) H 34 1S( 0.76) H 35 1S( 0.76) 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) 1.90 118.41853 7.58147 18 38 0 7 9 9 0.50 2(2) 1.90 118.41853 7.58147 18 38 0 7 9 9 0.50 3(1) 1.80 118.81817 7.18183 18 37 0 8 6 8 0.50 4(2) 1.80 118.81817 7.18183 18 37 0 8 6 8 0.50 5(1) 1.70 118.81817 7.18183 18 37 0 8 6 8 0.50 6(2) 1.70 118.81817 7.18183 18 37 0 8 6 8 0.50 7(1) 1.60 121.51001 4.48999 18 41 0 4 2 8 0.42 8(2) 1.60 121.51001 4.48999 18 41 0 4 2 8 0.42 9(1) 1.50 122.41294 3.58706 18 43 0 2 0 8 0.48 10(2) 1.50 122.43121 3.56879 18 43 0 2 0 8 0.47 11(3) 1.50 122.37893 3.62107 18 43 0 2 0 8 0.50 12(4) 1.50 121.97955 4.02045 18 42 0 3 1 8 0.47 13(5) 1.50 121.51001 4.48999 18 41 0 4 2 8 0.42 14(6) 1.50 121.96167 4.03833 18 42 0 3 1 8 0.47 15(7) 1.50 121.51001 4.48999 18 41 0 4 2 8 0.42 16(8) 1.50 121.96167 4.03833 18 42 0 3 1 8 0.47 17(9) 1.50 121.51001 4.48999 18 41 0 4 2 8 0.42 18(1) 1.50 122.43121 3.56879 18 43 0 2 0 8 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 1 low occupancy (<1.9990e) core orbital found on C 17 -------------------------------------------------------- Core 35.98447 ( 99.957% of 36) Valence Lewis 86.44674 ( 96.052% of 90) ================== ============================ Total Lewis 122.43121 ( 97.168% of 126) ----------------------------------------------------- Valence non-Lewis 3.31175 ( 2.628% of 126) Rydberg non-Lewis 0.25704 ( 0.204% of 126) ================== ============================ Total non-Lewis 3.56879 ( 2.832% of 126) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98207) BD ( 1) C 1 - C 2 ( 49.69%) 0.7049* C 1 s( 28.03%)p 2.56( 71.81%)d 0.01( 0.16%) 0.0003 0.5293 0.0121 -0.0043 -0.0000 -0.4579 0.0084 0.0073 0.0000 -0.6311 0.0099 0.0101 -0.0004 0.3312 -0.0011 -0.0081 -0.0005 0.0266 0.0000 -0.0164 0.0009 -0.0213 0.0008 -0.0083 -0.0001 -0.0119 0.0014 ( 50.31%) 0.7093* C 2 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.03%) -0.0000 0.6009 0.0117 -0.0001 0.0007 0.4298 0.0133 -0.0043 -0.0019 0.5792 0.0116 -0.0025 -0.0030 -0.3432 0.0093 -0.0038 0.0037 0.0094 -0.0009 -0.0091 0.0019 -0.0093 0.0013 -0.0036 0.0009 -0.0070 0.0009 2. (1.98647) BD ( 1) C 1 - H 33 ( 62.00%) 0.7874* C 1 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) 0.0001 -0.5013 0.0039 -0.0023 -0.0004 0.0684 0.0101 -0.0034 0.0001 -0.0170 0.0113 -0.0034 0.0004 0.8617 0.0069 0.0057 0.0000 -0.0040 0.0024 -0.0080 -0.0005 -0.0034 0.0002 0.0006 -0.0006 -0.0251 -0.0069 ( 38.00%) 0.6164* H 33 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0005 -0.0020 0.0001 -0.0156 3. (1.95935) BD ( 1) C 1 - H 34 ( 61.59%) 0.7848* C 1 s( 23.11%)p 3.32( 76.77%)d 0.01( 0.12%) -0.0002 0.4807 -0.0035 0.0013 -0.0002 -0.2763 -0.0097 0.0009 -0.0013 0.7686 -0.0077 0.0037 -0.0005 0.3166 0.0139 0.0003 0.0009 -0.0152 -0.0032 -0.0154 0.0038 0.0233 0.0001 -0.0100 -0.0048 -0.0057 -0.0021 ( 38.41%) 0.6198* H 34 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0003 0.0002 0.0038 -0.0135 -0.0052 4. (1.96849) BD ( 1) C 1 - H 35 ( 61.34%) 0.7832* C 1 s( 23.70%)p 3.22( 76.19%)d 0.00( 0.11%) -0.0002 0.4868 -0.0025 0.0016 -0.0001 0.8410 -0.0031 0.0036 -0.0003 -0.0903 -0.0121 0.0019 -0.0017 0.2145 0.0134 -0.0013 0.0005 -0.0105 0.0001 0.0214 -0.0013 -0.0075 0.0033 0.0179 0.0062 -0.0119 -0.0013 ( 38.66%) 0.6217* H 35 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0002 -0.0149 0.0002 -0.0033 5. (1.97870) BD ( 1) C 2 - C 3 ( 48.17%) 0.6941* C 2 s( 34.01%)p 1.94( 65.95%)d 0.00( 0.04%) 0.0002 0.5829 0.0160 0.0019 0.0005 0.0681 -0.0131 -0.0001 0.0010 -0.1891 -0.0150 0.0039 0.0037 0.7865 0.0085 -0.0078 -0.0046 -0.0061 -0.0012 0.0011 -0.0011 -0.0075 0.0021 -0.0007 0.0002 0.0178 -0.0024 ( 51.83%) 0.7199* C 3 s( 26.48%)p 2.77( 73.38%)d 0.01( 0.14%) 0.0002 0.5145 0.0000 -0.0039 0.0002 -0.1100 -0.0106 -0.0005 -0.0019 0.2122 -0.0113 -0.0024 -0.0012 -0.8224 0.0033 0.0071 0.0010 -0.0008 -0.0022 0.0109 -0.0024 -0.0133 0.0005 0.0021 -0.0025 0.0333 -0.0010 6. (1.99542) BD ( 1) C 2 - O 32 ( 33.69%) 0.5805* C 2 s( 29.89%)p 2.34( 69.98%)d 0.00( 0.12%) 0.0001 0.5449 -0.0449 -0.0023 -0.0026 -0.5524 0.0350 0.0029 -0.0014 -0.4268 0.0233 -0.0000 0.0001 -0.4568 0.0459 0.0048 -0.0036 0.0180 -0.0086 0.0198 -0.0064 0.0184 -0.0011 0.0048 -0.0007 -0.0051 -0.0028 ( 66.31%) 0.8143* O 32 s( 42.98%)p 1.32( 56.53%)d 0.01( 0.49%) 0.0000 0.6556 -0.0016 0.0010 -0.0004 0.4810 -0.0108 0.0011 -0.0010 0.4194 -0.0133 -0.0007 -0.0007 0.3971 -0.0000 0.0052 -0.0015 0.0399 0.0025 0.0431 0.0019 0.0365 0.0017 0.0083 0.0002 -0.0036 -0.0008 7. (1.98129) BD ( 2) C 2 - O 32 ( 30.47%) 0.5520* C 2 s( 0.01%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0001 0.0064 -0.0027 -0.0018 -0.0006 0.7087 0.0147 0.0059 0.0094 -0.6665 -0.0131 -0.0010 -0.0070 -0.2262 -0.0038 0.0023 -0.0025 0.0027 0.0010 -0.0070 0.0006 0.0187 0.0020 -0.0341 -0.0063 0.0066 0.0002 ( 69.53%) 0.8338* O 32 s( 0.02%)p99.99( 99.58%)d17.15( 0.40%) 0.0000 0.0147 -0.0033 -0.0023 0.0000 0.7192 -0.0158 0.0013 -0.0010 -0.6636 0.0107 -0.0008 0.0016 -0.1945 0.0044 -0.0017 0.0006 -0.0038 0.0002 0.0195 -0.0002 -0.0323 0.0005 0.0487 0.0003 -0.0130 -0.0001 8. (1.96612) BD ( 1) C 3 - C 4 ( 49.07%) 0.7005* C 3 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.08%) 0.0002 0.5295 0.0128 -0.0034 0.0008 -0.6310 0.0004 0.0055 -0.0018 -0.4852 -0.0077 0.0064 -0.0001 0.2901 -0.0280 0.0021 0.0014 0.0243 -0.0012 -0.0047 -0.0045 -0.0057 -0.0018 0.0076 -0.0007 -0.0093 -0.0019 ( 50.93%) 0.7137* C 4 s( 27.68%)p 2.61( 72.25%)d 0.00( 0.07%) 0.0000 0.5260 0.0116 -0.0011 0.0006 0.6521 -0.0054 -0.0028 0.0006 0.4646 -0.0238 -0.0002 -0.0000 -0.2834 -0.0204 0.0046 -0.0004 0.0156 0.0016 -0.0176 0.0020 -0.0086 -0.0021 0.0086 0.0006 -0.0017 -0.0037 9. (1.95624) BD ( 1) C 3 - H 30 ( 61.76%) 0.7859* C 3 s( 22.29%)p 3.48( 77.60%)d 0.00( 0.11%) -0.0002 0.4721 -0.0058 0.0014 -0.0008 0.7643 -0.0023 0.0056 0.0009 -0.4300 -0.0110 0.0012 -0.0009 0.0817 -0.0113 0.0006 0.0010 -0.0259 -0.0013 -0.0033 0.0046 0.0030 -0.0015 0.0136 0.0016 -0.0141 -0.0027 ( 38.24%) 0.6184* H 30 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 0.0002 -0.0146 0.0057 -0.0002 10. (1.96778) BD ( 1) C 3 - H 31 ( 61.88%) 0.7867* C 3 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) -0.0002 0.4809 -0.0028 0.0056 -0.0000 0.0627 -0.0091 0.0023 -0.0018 0.7300 0.0110 0.0054 -0.0010 0.4803 -0.0026 0.0044 0.0006 0.0010 0.0008 0.0015 0.0014 0.0194 0.0055 -0.0204 -0.0008 -0.0033 -0.0002 ( 38.12%) 0.6174* H 31 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0011 0.0001 -0.0029 -0.0134 -0.0091 11. (1.97336) BD ( 1) C 4 - C 5 ( 49.83%) 0.7059* C 4 s( 29.14%)p 2.43( 70.71%)d 0.01( 0.15%) 0.0003 0.5397 0.0078 0.0007 0.0004 -0.2073 0.0123 0.0010 0.0021 -0.6326 0.0058 0.0035 0.0037 -0.5135 -0.0078 0.0027 0.0013 0.0125 -0.0011 0.0083 0.0020 0.0312 -0.0008 -0.0174 -0.0004 0.0033 -0.0006 ( 50.17%) 0.7083* C 5 s( 31.74%)p 2.15( 68.22%)d 0.00( 0.04%) -0.0001 0.5634 -0.0006 -0.0033 -0.0013 0.2169 0.0168 -0.0015 -0.0004 0.6493 0.0109 -0.0044 0.0003 0.4616 -0.0081 -0.0019 0.0018 0.0018 0.0060 0.0071 0.0002 0.0141 0.0033 -0.0040 -0.0073 -0.0007 0.0027 12. (1.93074) BD ( 1) C 4 - H 28 ( 62.34%) 0.7896* C 4 s( 20.50%)p 3.87( 79.38%)d 0.01( 0.11%) -0.0003 0.4527 -0.0073 -0.0002 -0.0006 0.2182 0.0142 0.0012 0.0012 -0.3329 -0.0145 -0.0025 -0.0014 0.7968 -0.0050 0.0011 0.0010 -0.0080 -0.0004 0.0131 -0.0005 -0.0246 -0.0004 -0.0075 0.0020 0.0148 0.0052 ( 37.66%) 0.6137* H 28 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0018 0.0002 -0.0012 0.0051 -0.0149 13. (1.97433) BD ( 1) C 4 - H 29 ( 61.71%) 0.7856* C 4 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.10%) 0.0002 -0.4757 0.0099 -0.0006 0.0002 0.6945 0.0121 0.0028 0.0012 -0.5205 -0.0060 -0.0021 -0.0022 -0.1378 0.0156 0.0010 0.0010 0.0214 0.0057 0.0019 0.0036 0.0010 -0.0028 -0.0149 0.0006 0.0159 -0.0006 ( 38.29%) 0.6188* H 29 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0016 -0.0003 -0.0132 0.0073 0.0039 14. (1.97183) BD ( 1) C 5 - C 6 ( 49.04%) 0.7003* C 5 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 0.5878 -0.0010 0.0034 0.0008 -0.7738 -0.0020 0.0005 -0.0009 -0.1013 -0.0071 -0.0009 -0.0014 -0.2113 -0.0070 0.0040 -0.0004 0.0080 0.0027 0.0061 0.0044 0.0096 -0.0066 0.0160 0.0072 -0.0119 0.0008 ( 50.96%) 0.7139* C 6 s( 33.37%)p 1.99( 66.54%)d 0.00( 0.09%) 0.0001 0.5776 0.0062 -0.0015 0.0007 0.7876 0.0152 -0.0045 -0.0006 0.1316 -0.0047 -0.0008 -0.0008 0.1658 0.0035 -0.0014 0.0005 0.0053 0.0044 0.0116 0.0018 0.0028 -0.0006 0.0160 0.0100 -0.0178 0.0019 15. (1.97063) BD ( 1) C 5 - C 17 ( 48.98%) 0.6999* C 5 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 0.0012 0.0033 0.0007 0.5657 -0.0013 -0.0030 -0.0000 -0.5531 -0.0043 0.0029 -0.0006 -0.1947 -0.0014 0.0036 -0.0017 -0.0153 -0.0088 -0.0020 -0.0068 0.0109 -0.0028 -0.0022 -0.0004 -0.0148 0.0016 ( 51.02%) 0.7143* C 17 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0001 0.5743 0.0035 -0.0014 0.0009 -0.5627 -0.0145 0.0007 0.0004 0.5589 0.0093 -0.0017 -0.0010 0.2001 0.0017 -0.0011 -0.0003 -0.0224 -0.0069 -0.0016 -0.0070 0.0120 -0.0005 0.0021 -0.0020 -0.0070 -0.0065 16. (1.96959) BD ( 1) C 6 - C 7 ( 51.92%) 0.7206* C 6 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) -0.0000 0.5771 -0.0016 0.0006 -0.0003 -0.5157 -0.0087 -0.0055 -0.0009 0.6297 -0.0031 0.0039 0.0008 -0.0610 0.0046 -0.0004 -0.0009 -0.0120 -0.0118 0.0056 -0.0021 0.0011 -0.0028 -0.0035 -0.0029 -0.0173 0.0008 ( 48.08%) 0.6934* C 7 s( 34.64%)p 1.88( 65.27%)d 0.00( 0.09%) 0.0001 0.5886 0.0012 -0.0009 0.0005 0.5294 -0.0143 -0.0003 0.0001 -0.5993 -0.0095 0.0051 -0.0023 0.1135 -0.0004 -0.0015 -0.0001 -0.0160 -0.0104 0.0065 -0.0013 -0.0013 -0.0025 -0.0078 -0.0013 -0.0210 0.0022 17. (1.96790) BD ( 1) C 6 - C 11 ( 51.85%) 0.7200* C 6 s( 33.17%)p 2.01( 66.77%)d 0.00( 0.07%) -0.0001 0.5759 -0.0032 0.0007 -0.0004 -0.2656 -0.0042 -0.0055 -0.0006 -0.7595 0.0004 -0.0036 -0.0013 -0.1423 -0.0052 0.0005 0.0005 0.0068 0.0072 0.0034 -0.0015 0.0023 0.0019 -0.0103 -0.0099 -0.0180 0.0011 ( 48.15%) 0.6939* C 11 s( 34.56%)p 1.89( 65.35%)d 0.00( 0.09%) 0.0001 0.5878 0.0006 -0.0007 0.0010 0.3192 -0.0138 -0.0000 -0.0007 0.7425 0.0026 -0.0047 0.0021 0.0065 -0.0056 0.0006 -0.0005 0.0083 0.0073 0.0041 -0.0021 0.0024 0.0011 -0.0166 -0.0068 -0.0214 0.0024 18. (1.55076) BD ( 2) C 6 - C 11 ( 55.53%) 0.7452* C 6 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) -0.0002 0.0222 -0.0004 -0.0001 -0.0003 -0.2054 0.0012 0.0040 -0.0005 -0.0939 0.0130 -0.0023 0.0003 0.9737 -0.0083 -0.0022 0.0003 0.0014 -0.0010 0.0011 -0.0019 -0.0098 -0.0045 -0.0003 0.0002 0.0034 -0.0023 ( 44.47%) 0.6668* C 11 s( 0.06%)p99.99( 99.89%)d 0.63( 0.04%) 0.0002 0.0248 0.0055 -0.0000 0.0003 -0.1776 -0.0041 0.0009 -0.0004 0.0480 0.0018 -0.0005 0.0003 0.9824 -0.0022 0.0020 0.0029 -0.0029 -0.0007 -0.0013 0.0001 0.0197 0.0025 -0.0009 0.0000 -0.0011 0.0002 19. (1.97888) BD ( 1) C 7 - C 8 ( 50.47%) 0.7104* C 7 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) 0.0000 0.6032 0.0205 0.0001 -0.0002 -0.7696 0.0192 0.0037 -0.0025 -0.1179 -0.0370 0.0055 -0.0015 -0.1635 0.0023 0.0006 -0.0007 0.0111 0.0021 0.0108 0.0011 0.0032 0.0001 0.0130 0.0098 -0.0197 0.0028 ( 49.53%) 0.7038* C 8 s( 35.82%)p 1.79( 64.06%)d 0.00( 0.12%) 0.0001 0.5984 -0.0106 0.0008 0.0006 0.7679 -0.0072 0.0099 0.0032 0.1552 -0.0430 -0.0026 -0.0021 0.1578 -0.0017 0.0022 0.0007 -0.0002 0.0055 0.0126 -0.0001 0.0005 0.0008 0.0192 0.0080 -0.0226 0.0045 20. (1.65676) BD ( 2) C 7 - C 8 ( 48.30%) 0.6950* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0078 -0.0037 0.0000 -0.0002 -0.2039 0.0020 -0.0008 0.0002 0.0126 0.0028 0.0001 0.0010 0.9785 0.0085 0.0138 0.0028 0.0032 -0.0002 -0.0114 -0.0060 -0.0134 0.0001 0.0024 0.0015 -0.0038 -0.0030 ( 51.70%) 0.7190* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0027 0.0018 -0.0008 0.0003 -0.2034 -0.0013 0.0012 -0.0010 0.0013 0.0008 0.0004 -0.0006 0.9788 0.0109 -0.0103 0.0016 0.0027 -0.0007 0.0161 0.0030 -0.0104 0.0012 -0.0031 -0.0008 0.0068 0.0005 21. (1.97897) BD ( 1) C 7 - H 16 ( 61.02%) 0.7812* C 7 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.07%) -0.0004 0.5362 -0.0178 0.0005 -0.0002 0.2894 0.0141 -0.0014 -0.0008 0.7908 0.0052 -0.0026 -0.0047 0.0457 0.0071 -0.0001 0.0003 0.0131 0.0048 0.0035 -0.0028 0.0016 -0.0000 -0.0132 -0.0064 -0.0151 0.0013 ( 38.98%) 0.6243* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0010 -0.0050 -0.0157 0.0011 22. (1.97991) BD ( 1) C 8 - C 9 ( 50.20%) 0.7085* C 8 s( 35.08%)p 1.85( 64.81%)d 0.00( 0.11%) 0.0001 0.5922 -0.0116 -0.0022 -0.0004 -0.2983 0.0439 0.0002 0.0018 -0.7437 0.0009 -0.0103 -0.0015 -0.0626 0.0092 -0.0002 0.0003 0.0077 0.0070 0.0049 -0.0028 0.0018 0.0015 -0.0186 -0.0052 -0.0236 0.0045 ( 49.80%) 0.7057* C 9 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0000 0.5950 -0.0098 -0.0009 0.0001 0.2515 0.0323 -0.0075 0.0013 0.7591 -0.0291 -0.0089 -0.0009 0.0567 0.0061 -0.0014 0.0004 0.0164 0.0046 0.0060 -0.0029 0.0038 0.0009 -0.0111 -0.0081 -0.0232 0.0038 23. (1.97773) BD ( 1) C 8 - H 15 ( 61.50%) 0.7842* C 8 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.04%) -0.0004 0.5379 0.0181 0.0013 -0.0002 -0.5264 -0.0111 0.0027 0.0013 0.6481 0.0139 -0.0026 -0.0021 -0.1117 -0.0021 0.0011 0.0003 -0.0151 -0.0092 0.0022 0.0005 -0.0031 -0.0020 -0.0052 -0.0007 -0.0083 -0.0019 ( 38.50%) 0.6205* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0124 -0.0159 0.0027 24. (1.98005) BD ( 1) C 9 - C 10 ( 49.76%) 0.7054* C 9 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) 0.0000 0.5968 -0.0099 -0.0012 0.0000 0.4822 0.0213 -0.0098 0.0012 -0.6335 0.0382 0.0059 0.0010 0.0816 0.0043 -0.0020 0.0001 -0.0195 -0.0087 0.0082 -0.0022 -0.0035 -0.0017 0.0011 -0.0034 -0.0229 0.0039 ( 50.24%) 0.7088* C 10 s( 35.25%)p 1.83( 64.64%)d 0.00( 0.11%) 0.0001 0.5936 -0.0120 -0.0024 -0.0004 -0.5186 0.0424 -0.0032 0.0011 0.6036 0.0133 0.0102 0.0021 -0.1048 0.0076 -0.0007 -0.0000 -0.0170 -0.0088 0.0058 -0.0014 -0.0034 -0.0016 -0.0100 0.0001 -0.0235 0.0050 25. (1.58184) BD ( 2) C 9 - C 10 ( 46.42%) 0.6813* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0024 -0.0002 -0.0003 -0.0000 -0.1867 -0.0018 -0.0026 -0.0004 -0.0133 0.0008 0.0001 -0.0001 0.9819 0.0110 0.0115 0.0029 0.0003 0.0009 0.0210 0.0007 -0.0036 -0.0047 -0.0041 -0.0003 0.0070 0.0002 ( 53.58%) 0.7320* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0039 -0.0003 0.0003 -0.0001 -0.1915 -0.0023 0.0024 -0.0002 0.0020 -0.0005 -0.0002 -0.0000 0.9811 0.0120 -0.0118 0.0009 -0.0037 0.0001 0.0040 -0.0031 0.0203 0.0013 -0.0013 0.0007 0.0010 -0.0010 26. (1.97950) BD ( 1) C 9 - H 14 ( 61.36%) 0.7833* C 9 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) 0.0004 -0.5366 -0.0161 -0.0019 0.0001 0.8166 0.0181 0.0052 -0.0007 0.1374 0.0031 0.0009 -0.0001 0.1584 0.0035 0.0012 -0.0001 -0.0058 -0.0028 -0.0058 -0.0025 -0.0009 -0.0006 -0.0168 -0.0081 0.0070 0.0023 ( 38.64%) 0.6216* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0008 -0.0194 -0.0033 -0.0038 27. (1.97866) BD ( 1) C 10 - C 11 ( 49.54%) 0.7038* C 10 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.12%) 0.0001 0.5968 -0.0109 0.0008 0.0006 0.7788 -0.0209 0.0091 0.0021 0.1081 0.0380 0.0059 0.0031 0.1494 -0.0039 0.0015 0.0006 0.0123 0.0005 0.0107 0.0001 0.0029 -0.0002 0.0152 0.0094 -0.0231 0.0048 ( 50.46%) 0.7104* C 11 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0217 -0.0003 -0.0001 -0.7693 0.0062 0.0046 -0.0023 -0.1447 0.0417 -0.0032 0.0008 -0.1474 0.0022 0.0019 -0.0006 -0.0003 0.0046 0.0090 0.0012 0.0001 0.0008 0.0180 0.0083 -0.0201 0.0031 28. (1.97735) BD ( 1) C 10 - H 13 ( 61.54%) 0.7845* C 10 s( 28.99%)p 2.45( 70.97%)d 0.00( 0.04%) 0.0004 -0.5381 -0.0186 -0.0016 0.0002 0.2911 0.0057 -0.0018 -0.0005 0.7883 0.0169 -0.0030 -0.0026 0.0574 0.0013 -0.0008 -0.0001 -0.0089 -0.0068 -0.0001 0.0006 -0.0011 -0.0012 0.0133 0.0061 0.0088 0.0020 ( 38.46%) 0.6202* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0068 -0.0192 -0.0011 29. (1.97859) BD ( 1) C 11 - H 12 ( 61.36%) 0.7833* C 11 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) 0.0004 -0.5381 0.0183 -0.0007 0.0006 -0.5219 -0.0173 0.0019 0.0023 0.6512 -0.0012 -0.0013 -0.0037 -0.1128 -0.0013 -0.0003 0.0004 0.0180 0.0074 -0.0059 0.0009 0.0056 0.0016 0.0024 0.0023 0.0144 -0.0018 ( 38.64%) 0.6216* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0009 -0.0011 0.0097 -0.0133 0.0027 30. (1.96745) BD ( 1) C 17 - C 18 ( 51.72%) 0.7192* C 17 s( 33.44%)p 1.99( 66.49%)d 0.00( 0.06%) -0.0001 0.5783 0.0005 0.0004 -0.0007 0.6276 0.0049 0.0079 0.0007 -0.1418 0.0013 -0.0049 -0.0013 0.5007 -0.0090 0.0014 0.0015 -0.0099 0.0020 0.0167 0.0090 0.0052 -0.0069 0.0067 0.0064 0.0039 0.0002 ( 48.28%) 0.6948* C 18 s( 34.91%)p 1.86( 64.99%)d 0.00( 0.10%) 0.0001 0.5908 0.0009 -0.0023 0.0007 -0.6027 0.0103 0.0019 0.0001 0.2105 -0.0110 -0.0011 -0.0015 -0.4918 -0.0103 0.0048 -0.0021 -0.0118 0.0021 0.0230 0.0058 0.0048 -0.0086 0.0101 0.0038 0.0077 -0.0017 31. (1.96718) BD ( 1) C 17 - C 22 ( 51.89%) 0.7204* C 17 s( 33.43%)p 1.99( 66.50%)d 0.00( 0.07%) -0.0001 0.5782 -0.0023 0.0009 -0.0002 -0.0837 0.0011 0.0034 0.0004 -0.4329 -0.0087 -0.0034 -0.0002 -0.6859 0.0056 -0.0033 -0.0022 -0.0075 0.0065 0.0066 -0.0005 0.0160 0.0064 0.0019 -0.0049 0.0105 0.0088 ( 48.11%) 0.6936* C 22 s( 34.66%)p 1.88( 65.25%)d 0.00( 0.09%) 0.0001 0.5887 0.0024 -0.0007 0.0005 -0.0170 0.0095 -0.0010 0.0009 0.3459 -0.0121 -0.0008 0.0001 0.7296 0.0022 -0.0054 0.0023 -0.0062 0.0062 0.0092 -0.0027 0.0188 0.0044 0.0004 -0.0045 0.0178 0.0061 32. (1.56911) BD ( 2) C 17 - C 22 ( 55.48%) 0.7449* C 17 s( 0.03%)p99.99( 99.96%)d 0.33( 0.01%) 0.0001 0.0163 0.0031 0.0002 -0.0005 0.5309 0.0010 -0.0070 0.0001 0.6923 0.0007 -0.0036 0.0005 -0.4880 0.0161 0.0041 0.0005 -0.0045 -0.0013 -0.0008 -0.0025 -0.0031 -0.0043 0.0005 0.0027 0.0032 0.0041 ( 44.52%) 0.6672* C 22 s( 0.05%)p99.99( 99.90%)d 0.78( 0.04%) 0.0003 0.0214 0.0094 0.0002 0.0003 0.5655 0.0040 0.0005 0.0020 0.7429 -0.0074 0.0014 0.0017 -0.3567 0.0016 -0.0016 -0.0010 0.0065 0.0022 0.0064 0.0017 0.0137 0.0009 0.0037 -0.0015 -0.0113 -0.0022 33. (1.97842) BD ( 1) C 18 - C 19 ( 50.62%) 0.7115* C 18 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.09%) 0.0000 0.6027 0.0182 0.0000 -0.0001 0.5483 -0.0295 -0.0020 0.0003 -0.5476 0.0036 0.0043 -0.0009 -0.1819 -0.0314 0.0052 -0.0015 -0.0227 -0.0037 -0.0024 -0.0068 0.0169 -0.0025 -0.0016 -0.0005 -0.0022 -0.0076 ( 49.38%) 0.7027* C 19 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) 0.0001 0.5974 -0.0114 0.0008 0.0004 -0.5363 -0.0085 -0.0084 -0.0025 0.5512 -0.0161 0.0062 0.0011 0.2202 -0.0399 -0.0008 -0.0013 -0.0286 -0.0021 0.0022 -0.0082 0.0100 -0.0005 0.0046 -0.0024 -0.0080 -0.0061 34. (1.66079) BD ( 2) C 18 - C 19 ( 49.32%) 0.7023* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0029 -0.0032 0.0000 0.0002 0.5768 0.0048 0.0066 0.0010 0.7128 0.0084 0.0068 0.0012 -0.3983 -0.0018 -0.0051 -0.0002 -0.0031 0.0004 -0.0089 -0.0025 -0.0037 0.0008 0.0087 0.0068 0.0085 0.0011 ( 50.68%) 0.7119* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0025 0.0018 -0.0009 0.0002 0.5695 0.0059 -0.0049 0.0013 0.7140 0.0077 -0.0071 0.0010 -0.4065 -0.0028 0.0043 -0.0012 -0.0061 -0.0007 0.0014 0.0025 -0.0088 -0.0004 -0.0157 -0.0034 0.0049 -0.0005 35. (1.97832) BD ( 1) C 18 - H 27 ( 60.74%) 0.7794* C 18 s( 28.59%)p 2.50( 71.36%)d 0.00( 0.05%) -0.0004 0.5345 -0.0156 0.0018 -0.0005 0.0437 -0.0082 0.0015 0.0003 0.3824 0.0140 -0.0006 -0.0010 0.7518 0.0068 0.0014 -0.0013 -0.0031 0.0048 -0.0010 0.0008 0.0144 0.0051 -0.0033 -0.0025 0.0111 0.0082 ( 39.26%) 0.6266* H 27 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0017 0.0002 -0.0016 -0.0075 -0.0184 36. (1.97964) BD ( 1) C 19 - C 20 ( 50.26%) 0.7089* C 19 s( 35.26%)p 1.83( 64.63%)d 0.00( 0.11%) 0.0001 0.5937 -0.0111 -0.0022 -0.0002 -0.0230 -0.0335 -0.0037 -0.0016 -0.3846 0.0298 -0.0026 0.0010 -0.7041 0.0051 -0.0092 -0.0009 -0.0071 0.0071 0.0120 -0.0044 0.0196 0.0035 0.0002 -0.0040 0.0195 0.0044 ( 49.74%) 0.7053* C 20 s( 35.42%)p 1.82( 64.46%)d 0.00( 0.11%) 0.0000 0.5951 -0.0104 -0.0007 0.0000 0.0639 -0.0348 -0.0027 -0.0012 0.3581 0.0138 0.0070 0.0008 0.7143 -0.0233 0.0091 -0.0007 -0.0104 0.0082 0.0030 -0.0015 0.0246 0.0018 -0.0031 -0.0032 0.0161 0.0055 37. (1.97756) BD ( 1) C 19 - H 26 ( 61.47%) 0.7840* C 19 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.04%) -0.0004 0.5373 0.0183 0.0014 -0.0002 0.6208 0.0130 -0.0031 -0.0014 -0.1916 -0.0029 0.0014 0.0002 0.5367 0.0117 -0.0024 -0.0015 -0.0039 -0.0013 0.0155 0.0073 -0.0044 -0.0048 0.0076 0.0042 0.0031 -0.0002 ( 38.53%) 0.6208* H 26 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0010 0.0009 -0.0149 0.0046 -0.0131 38. (1.97990) BD ( 1) C 20 - C 21 ( 49.80%) 0.7057* C 20 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0099 -0.0012 0.0001 -0.5895 -0.0033 -0.0090 -0.0007 0.1517 0.0235 0.0053 0.0009 -0.5201 0.0372 -0.0042 0.0010 -0.0186 0.0050 0.0217 0.0054 0.0001 -0.0071 0.0126 0.0028 0.0014 -0.0000 ( 50.20%) 0.7085* C 21 s( 35.28%)p 1.83( 64.62%)d 0.00( 0.11%) 0.0001 0.5938 -0.0121 -0.0020 -0.0003 0.6014 -0.0285 -0.0060 -0.0000 -0.1953 0.0307 -0.0005 0.0011 0.4941 0.0169 -0.0090 0.0024 -0.0122 0.0031 0.0243 0.0043 0.0032 -0.0080 0.0113 0.0026 0.0103 -0.0029 39. (1.58710) BD ( 2) C 20 - C 21 ( 47.24%) 0.6873* C 20 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0025 0.0001 0.0004 0.0002 0.5533 0.0068 -0.0068 0.0016 0.7224 0.0088 -0.0082 0.0020 -0.4137 -0.0044 0.0051 -0.0013 -0.0057 -0.0017 0.0073 -0.0014 -0.0061 -0.0026 -0.0195 -0.0008 0.0003 0.0030 ( 52.76%) 0.7263* C 21 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0036 -0.0008 0.0005 -0.0001 0.5611 0.0066 0.0071 0.0003 0.7234 0.0083 0.0081 0.0003 -0.4014 -0.0056 -0.0049 -0.0002 0.0069 0.0014 0.0096 -0.0009 0.0112 0.0016 -0.0032 0.0028 -0.0129 -0.0009 40. (1.97931) BD ( 1) C 20 - H 25 ( 61.36%) 0.7833* C 20 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) -0.0004 0.5369 0.0165 0.0016 -0.0001 0.5832 0.0128 -0.0040 -0.0004 -0.5703 -0.0122 0.0036 0.0005 -0.2128 -0.0045 0.0012 0.0003 -0.0154 -0.0066 -0.0073 -0.0041 0.0049 0.0018 0.0000 -0.0004 -0.0090 -0.0048 ( 38.64%) 0.6216* H 25 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0008 -0.0138 0.0136 0.0051 41. (1.97861) BD ( 1) C 21 - C 22 ( 49.56%) 0.7040* C 21 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5972 -0.0103 0.0008 0.0007 -0.5650 0.0285 0.0052 -0.0006 0.5363 -0.0040 -0.0070 0.0023 0.1820 0.0324 -0.0065 0.0031 -0.0259 -0.0024 -0.0049 -0.0059 0.0180 -0.0035 0.0007 -0.0006 -0.0032 -0.0077 ( 50.44%) 0.7102* C 22 s( 36.21%)p 1.76( 63.70%)d 0.00( 0.09%) 0.0000 0.6014 0.0211 -0.0001 -0.0001 0.5462 0.0102 -0.0039 0.0019 -0.5380 0.0153 0.0028 -0.0014 -0.2178 0.0391 -0.0031 0.0004 -0.0252 -0.0033 0.0014 -0.0074 0.0081 0.0000 0.0061 -0.0021 -0.0075 -0.0061 42. (1.97736) BD ( 1) C 21 - H 24 ( 61.52%) 0.7844* C 21 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.04%) 0.0004 -0.5373 -0.0183 -0.0011 0.0004 0.0406 0.0011 -0.0003 -0.0005 0.3862 0.0082 0.0020 -0.0010 0.7479 0.0155 0.0033 -0.0025 -0.0015 -0.0024 -0.0027 0.0015 -0.0118 -0.0062 0.0025 0.0028 -0.0134 -0.0064 ( 38.48%) 0.6203* H 24 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0011 -0.0090 -0.0182 43. (1.97858) BD ( 1) C 22 - H 23 ( 61.56%) 0.7846* C 22 s( 28.96%)p 2.45( 70.97%)d 0.00( 0.07%) 0.0004 -0.5378 0.0192 -0.0003 0.0002 0.6161 0.0147 -0.0016 -0.0032 -0.1943 -0.0074 0.0003 0.0010 0.5404 -0.0027 -0.0007 -0.0031 0.0116 -0.0019 -0.0179 -0.0057 0.0039 0.0058 -0.0099 -0.0023 -0.0027 -0.0001 ( 38.44%) 0.6200* H 23 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0008 -0.0012 -0.0116 0.0044 -0.0115 44. (1.99924) 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 0.0003 -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 45. (1.99937) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 46. (1.99917) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 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 47. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 48. (1.99898) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 49. (1.99883) CR ( 1) C 6 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 -0.0001 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 50. (1.99906) 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 0.0003 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 51. (1.99915) CR ( 1) C 8 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 0.0003 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 52. (1.99917) CR ( 1) C 9 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 -0.0001 -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 53. (1.99914) CR ( 1) C 10 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 54. (1.99907) CR ( 1) C 11 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 -0.0003 -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 55. (1.99884) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 56. (1.99907) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 57. (1.99915) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 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 58. (1.99916) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -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 59. (1.99914) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0003 -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 60. (1.99907) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0004 -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 61. (1.99974) CR ( 1) O 32 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 62. (0.66977) LP*( 1) C 5 s( 0.08%)p99.99( 99.90%)d 0.23( 0.02%) 0.0000 0.0276 -0.0018 -0.0053 -0.0004 0.1831 0.0052 0.0037 -0.0006 0.5112 0.0003 0.0084 -0.0012 -0.8388 0.0204 -0.0053 0.0009 -0.0002 0.0017 0.0047 0.0018 0.0075 -0.0045 0.0067 -0.0003 0.0055 0.0012 63. (1.97359) LP ( 1) O 32 s( 54.97%)p 0.82( 44.92%)d 0.00( 0.11%) -0.0004 0.7414 0.0022 0.0004 0.0002 -0.3807 0.0040 0.0009 -0.0031 -0.2525 0.0076 0.0039 -0.0025 -0.4903 -0.0057 -0.0069 -0.0024 -0.0138 -0.0011 -0.0239 0.0002 -0.0155 -0.0001 -0.0052 0.0001 -0.0093 0.0009 64. (1.81454) LP ( 2) O 32 s( 1.98%)p49.30( 97.76%)d 0.13( 0.25%) 0.0001 0.1406 -0.0067 -0.0053 0.0000 -0.3189 -0.0070 0.0034 -0.0000 -0.5617 -0.0145 0.0055 0.0000 0.7483 0.0146 -0.0013 -0.0010 -0.0240 0.0008 0.0136 -0.0006 -0.0025 0.0010 0.0024 0.0001 0.0421 -0.0024 65. (0.00256) RY*( 1) C 1 s( 2.60%)p36.38( 94.45%)d 1.14( 2.95%) 0.0000 -0.0009 0.1496 -0.0597 0.0042 -0.0033 0.4254 -0.0419 -0.0423 -0.0035 0.2159 -0.0614 -0.0500 -0.0179 0.8387 0.0580 -0.0081 -0.0631 0.0688 -0.0125 0.0336 0.0617 0.0266 -0.0031 0.0140 -0.0051 -0.1216 66. (0.00097) RY*( 2) C 1 s( 19.58%)p 2.00( 39.18%)d 2.11( 41.23%) 0.0000 0.0081 0.3384 0.2849 0.0074 0.0061 0.2750 0.0160 0.0095 0.0102 0.4845 0.0393 0.0089 -0.0067 -0.2733 0.0216 0.0645 0.1951 -0.0834 0.2437 -0.1042 0.3721 -0.2038 0.0381 -0.0057 -0.3090 0.1418 67. (0.00041) RY*( 3) C 1 s( 3.06%)p19.98( 61.15%)d11.70( 35.79%) 0.0000 0.0041 0.1474 0.0939 -0.0062 -0.0070 0.6561 -0.1068 0.0167 0.0226 -0.2804 0.0014 0.0177 -0.0045 -0.2697 0.0292 -0.1270 -0.0885 0.1697 -0.0363 -0.0752 -0.4238 0.2181 0.2056 0.1668 -0.0915 0.0933 68. (0.00032) RY*( 4) C 1 s( 2.03%)p19.78( 40.16%)d28.47( 57.81%) 0.0000 0.0073 0.1189 0.0750 -0.0218 0.0295 0.0481 0.0768 -0.0067 0.0148 0.5383 -0.0611 0.0596 -0.0019 -0.2002 0.1596 -0.1722 0.0599 -0.0435 -0.4663 0.2617 -0.2924 0.0807 -0.2498 -0.0546 0.3227 -0.1588 69. (0.00014) RY*( 5) C 1 s( 8.68%)p 1.92( 16.70%)d 8.60( 74.62%) 0.0000 0.0005 0.2288 -0.1851 -0.0129 -0.0079 -0.2224 0.0431 -0.2008 0.0094 0.2383 -0.0815 0.0689 -0.0072 0.0061 -0.0837 0.0003 -0.2747 0.1071 0.3962 -0.2304 -0.3864 0.3049 -0.3186 -0.1903 -0.2574 0.0541 70. (0.00010) RY*( 6) C 1 s( 27.20%)p 2.14( 58.16%)d 0.54( 14.64%) -0.0000 -0.0036 0.3744 0.3603 -0.0445 -0.0114 -0.1797 0.2758 0.0302 -0.0129 -0.2617 0.1586 0.2411 0.0087 0.0986 0.4435 -0.3374 -0.1859 -0.0240 0.2067 0.0018 0.1095 0.0364 -0.0113 0.0715 0.2161 -0.0576 71. (0.00008) RY*( 7) C 1 s( 3.46%)p18.67( 64.68%)d 9.20( 31.86%) 72. (0.00003) RY*( 8) C 1 s( 2.40%)p19.10( 45.92%)d21.49( 51.67%) 73. (0.00000) RY*( 9) C 1 s( 3.78%)p25.09( 94.75%)d 0.39( 1.47%) 74. (0.00000) RY*(10) C 1 s( 98.02%)p 0.02( 1.81%)d 0.00( 0.18%) 75. (0.00000) RY*(11) C 1 s( 37.02%)p 1.40( 51.71%)d 0.30( 11.27%) 76. (0.00001) RY*(12) C 1 s( 5.39%)p16.70( 90.08%)d 0.84( 4.53%) 77. (0.00001) RY*(13) C 1 s( 1.99%)p 3.82( 7.59%)d45.50( 90.42%) 78. (0.00000) RY*(14) C 1 s( 0.64%)p 7.76( 4.94%)d99.99( 94.43%) 79. (0.00000) RY*(15) C 1 s( 1.32%)p65.91( 87.06%)d 8.80( 11.62%) 80. (0.00000) RY*(16) C 1 s( 0.35%)p 6.69( 2.34%)d99.99( 97.31%) 81. (0.00001) RY*(17) C 1 s( 79.08%)p 0.12( 9.48%)d 0.14( 11.44%) 82. (0.00000) RY*(18) C 1 s( 1.01%)p 1.80( 1.82%)d96.20( 97.17%) 83. (0.00001) RY*(19) C 1 s( 0.11%)p99.99( 21.15%)d99.99( 78.74%) 84. (0.00000) RY*(20) C 1 s( 0.44%)p12.64( 5.54%)d99.99( 94.02%) 85. (0.00001) RY*(21) C 1 s( 1.37%)p70.66( 96.80%)d 1.34( 1.83%) 86. (0.00000) RY*(22) C 1 s( 0.51%)p 9.84( 4.98%)d99.99( 94.52%) 87. (0.01600) RY*( 1) C 2 s( 18.52%)p 4.39( 81.24%)d 0.01( 0.24%) -0.0000 0.0372 0.4283 -0.0087 -0.0185 -0.0350 -0.6040 -0.0051 -0.0031 -0.0221 -0.4799 -0.0200 -0.0120 -0.0522 -0.4604 -0.0028 0.0198 0.0162 0.0364 0.0011 0.0231 -0.0033 0.0044 -0.0000 -0.0002 -0.0093 0.0105 88. (0.00359) RY*( 2) C 2 s( 2.23%)p36.47( 81.20%)d 7.45( 16.58%) 0.0000 -0.0183 0.1142 -0.0936 0.0114 0.0081 -0.2055 0.0689 -0.0229 0.0042 -0.3629 -0.0188 -0.0105 0.0041 0.7737 0.1800 0.0330 0.2184 0.0243 -0.0828 0.0548 -0.0500 -0.0251 -0.0174 -0.0100 -0.3161 0.0644 89. (0.00186) RY*( 3) C 2 s( 0.06%)p99.99( 41.11%)d99.99( 58.83%) 0.0000 -0.0081 0.0192 0.0125 0.0013 0.0134 -0.2674 -0.0623 -0.0816 -0.0024 -0.0273 -0.1100 -0.0286 -0.0246 0.3776 -0.4148 -0.0066 -0.4307 -0.0424 0.2691 -0.0057 -0.0827 0.0169 0.2398 0.0546 0.5055 -0.0740 90. (0.00157) RY*( 4) C 2 s( 0.65%)p80.53( 52.71%)d71.24( 46.63%) -0.0000 0.0032 0.0725 -0.0358 0.0006 0.0228 -0.3287 0.2364 -0.0708 -0.0303 0.5492 -0.2182 0.0576 0.0003 -0.0519 0.0079 0.0384 0.1158 0.0027 0.0496 0.0388 -0.2821 -0.0806 0.4729 0.1457 -0.3423 -0.0288 91. (0.00084) RY*( 5) C 2 s( 8.38%)p 3.81( 31.97%)d 7.12( 59.65%) -0.0000 0.0002 0.2820 -0.0560 0.0341 -0.0245 0.1605 -0.3058 0.0815 -0.0241 0.0591 -0.1108 0.0836 -0.0129 0.0223 -0.3997 0.0973 -0.0138 0.1048 -0.4607 0.0719 -0.5607 -0.0009 -0.2250 0.0078 -0.0479 0.0236 92. (0.00051) RY*( 6) C 2 s( 18.55%)p 0.90( 16.67%)d 3.49( 64.78%) 0.0000 -0.0029 0.4271 0.0096 0.0549 -0.0066 -0.0382 -0.1555 -0.0658 -0.0016 0.3319 0.1144 0.0321 0.0016 0.0874 0.0622 0.0304 -0.2097 -0.1245 0.5050 0.0862 0.0507 -0.0035 -0.4820 -0.1312 -0.2551 -0.0931 93. (0.00030) RY*( 7) C 2 s( 4.86%)p18.17( 88.27%)d 1.41( 6.87%) 0.0000 -0.0023 -0.0642 0.1975 -0.0739 -0.0034 -0.1322 0.4890 -0.0989 0.0020 0.0670 0.6239 -0.1594 -0.0024 0.0243 -0.4139 0.1587 0.1303 -0.0466 -0.0825 -0.0530 -0.0775 0.0079 -0.1591 -0.0869 -0.0311 -0.0006 94. (0.00027) RY*( 8) C 2 s( 37.92%)p 0.45( 17.23%)d 1.18( 44.84%) 0.0000 -0.0060 0.6105 -0.0228 0.0775 -0.0106 0.2502 0.1286 0.0235 -0.0036 0.1363 -0.0692 -0.1617 0.0012 0.0907 -0.1829 -0.0363 0.1012 -0.0552 -0.2470 -0.0936 0.5228 0.1557 0.2513 0.0212 0.0648 -0.0026 95. (0.00012) RY*( 9) C 2 s( 14.05%)p 3.17( 44.60%)d 2.94( 41.36%) 0.0000 -0.0034 0.2932 0.2003 -0.1198 0.0027 0.5076 0.2217 0.0294 -0.0071 -0.3294 0.1054 0.0590 -0.0065 -0.0557 0.0555 -0.0946 -0.0022 0.0198 0.3747 0.0668 -0.3654 -0.1917 0.2892 0.1027 -0.0298 -0.0546 96. (0.00006) RY*(10) C 2 s( 12.57%)p 2.93( 36.84%)d 4.02( 50.59%) 97. (0.00003) RY*(11) C 2 s( 73.25%)p 0.15( 11.26%)d 0.21( 15.49%) 98. (0.00004) RY*(12) C 2 s( 1.68%)p43.07( 72.38%)d15.44( 25.94%) 99. (0.00001) RY*(13) C 2 s( 1.24%)p30.41( 37.70%)d49.25( 61.06%) 100. (0.00002) RY*(14) C 2 s( 2.34%)p33.84( 79.34%)d 7.81( 18.31%) 101. (0.00000) RY*(15) C 2 s( 82.39%)p 0.06( 5.08%)d 0.15( 12.53%) 102. (0.00000) RY*(16) C 2 s( 3.69%)p 1.70( 6.26%)d24.43( 90.06%) 103. (0.00001) RY*(17) C 2 s( 3.05%)p26.59( 81.10%)d 5.20( 15.85%) 104. (0.00000) RY*(18) C 2 s( 0.35%)p 4.11( 1.44%)d99.99( 98.21%) 105. (0.00000) RY*(19) C 2 s( 1.09%)p85.08( 92.59%)d 5.81( 6.32%) 106. (0.00000) RY*(20) C 2 s( 3.94%)p 2.76( 10.87%)d21.61( 85.19%) 107. (0.00000) RY*(21) C 2 s( 8.46%)p 0.25( 2.08%)d10.58( 89.47%) 108. (0.00000) RY*(22) C 2 s( 0.69%)p12.23( 8.45%)d99.99( 90.86%) 109. (0.00303) RY*( 1) C 3 s( 0.23%)p99.99( 94.17%)d24.01( 5.60%) -0.0000 0.0177 -0.0265 0.0333 0.0143 -0.0029 0.2552 -0.0052 -0.0276 -0.0173 0.8880 0.0068 -0.0075 -0.0103 0.2878 -0.0611 0.0151 -0.0076 0.0569 -0.0331 0.1723 0.0291 0.1237 -0.0419 -0.0496 -0.0239 -0.0307 110. (0.00183) RY*( 2) C 3 s( 16.65%)p 4.34( 72.18%)d 0.67( 11.17%) 0.0000 0.0063 0.3999 0.0802 -0.0105 0.0032 -0.4002 0.0343 0.0629 -0.0174 -0.0780 0.0916 0.0791 0.0110 0.7288 0.0642 0.0093 0.1353 0.0150 0.1525 -0.0904 0.1579 -0.1217 -0.0373 -0.1043 0.0831 -0.0534 111. (0.00141) RY*( 3) C 3 s( 0.89%)p98.40( 87.39%)d13.20( 11.72%) 0.0000 0.0115 0.0782 0.0513 -0.0012 -0.0088 0.7723 0.0974 0.0587 0.0101 -0.3557 -0.0155 -0.0315 0.0013 0.3627 -0.0676 0.0194 -0.0818 -0.0496 0.0923 0.1015 0.1326 0.0479 0.2023 0.1147 -0.1092 -0.0578 112. (0.00051) RY*( 4) C 3 s( 21.36%)p 1.13( 24.06%)d 2.56( 54.59%) 0.0000 -0.0053 0.4595 0.0442 -0.0204 0.0123 0.0253 0.4053 0.0122 0.0209 0.0306 -0.0475 -0.0540 0.0078 -0.1413 -0.2145 0.0532 0.0861 -0.0226 -0.2505 0.0921 -0.4466 -0.0304 0.3585 -0.3322 0.1279 -0.1056 113. (0.00040) RY*( 5) C 3 s( 20.93%)p 1.30( 27.11%)d 2.48( 51.96%) 0.0000 -0.0047 0.4526 -0.0640 0.0177 0.0150 0.2430 -0.0750 -0.1126 0.0016 0.1721 -0.1271 0.0219 -0.0053 -0.3199 0.2118 0.0077 0.1227 -0.1101 0.3957 -0.3123 0.2476 -0.2380 0.0085 -0.1647 0.0226 0.3044 114. (0.00025) RY*( 6) C 3 s( 23.91%)p 1.65( 39.47%)d 1.53( 36.62%) -0.0000 -0.0047 0.4665 0.1459 0.0136 0.0070 0.0176 -0.1069 -0.1472 0.0005 -0.0153 0.4062 -0.2601 -0.0189 -0.1560 -0.0826 0.3112 0.0331 0.1364 -0.2436 -0.0068 0.1064 0.2200 -0.2626 0.3662 -0.1535 -0.0285 115. (0.00019) RY*( 7) C 3 s( 12.68%)p 2.48( 31.40%)d 4.41( 55.92%) 0.0000 0.0075 0.2525 -0.2404 -0.0718 -0.0084 0.0142 -0.3722 0.2976 0.0010 0.0488 -0.1518 -0.0700 0.0203 0.0982 -0.1626 -0.1407 -0.4845 0.0622 0.0367 -0.1827 -0.3777 -0.0103 -0.0140 0.2809 0.2119 0.1385 116. (0.00015) RY*( 8) C 3 s( 0.96%)p45.89( 43.93%)d57.58( 55.11%) -0.0000 -0.0003 0.0877 0.0142 -0.0409 0.0078 0.0662 0.0321 0.2420 0.0008 0.0554 0.1151 0.3233 -0.0068 -0.0991 -0.0109 -0.4944 0.1943 0.0423 -0.4475 -0.2124 0.3649 0.0970 0.1634 0.1877 0.2480 -0.0130 117. (0.00010) RY*( 9) C 3 s( 2.14%)p14.54( 31.15%)d31.12( 66.70%) 118. (0.00010) RY*(10) C 3 s( 1.62%)p27.93( 45.25%)d32.79( 53.13%) 119. (0.00007) RY*(11) C 3 s( 6.94%)p 8.06( 55.96%)d 5.34( 37.09%) 120. (0.00004) RY*(12) C 3 s( 0.20%)p99.99( 69.27%)d99.99( 30.54%) 121. (0.00004) RY*(13) C 3 s( 5.54%)p 3.08( 17.05%)d13.97( 77.41%) 122. (0.00000) RY*(14) C 3 s( 0.18%)p22.95( 4.06%)d99.99( 95.77%) 123. (0.00001) RY*(15) C 3 s( 0.68%)p99.99( 85.41%)d20.40( 13.91%) 124. (0.00001) RY*(16) C 3 s( 66.69%)p 0.27( 18.31%)d 0.22( 15.00%) 125. (0.00001) RY*(17) C 3 s( 2.33%)p20.36( 47.49%)d21.52( 50.18%) 126. (0.00000) RY*(18) C 3 s( 1.05%)p 4.09( 4.29%)d90.27( 94.66%) 127. (0.00001) RY*(19) C 3 s( 12.02%)p 1.50( 18.05%)d 5.82( 69.93%) 128. (0.00001) RY*(20) C 3 s( 1.70%)p43.46( 73.86%)d14.38( 24.44%) 129. (0.00000) RY*(21) C 3 s( 96.38%)p 0.02( 1.93%)d 0.02( 1.69%) 130. (0.00000) RY*(22) C 3 s( 4.98%)p 1.72( 8.58%)d17.34( 86.43%) 131. (0.00573) RY*( 1) C 4 s( 4.83%)p19.08( 92.09%)d 0.64( 3.08%) 0.0000 0.0005 0.2195 0.0086 -0.0047 -0.0174 0.7663 -0.0116 -0.0191 0.0209 -0.4166 0.0118 -0.0308 -0.0031 0.3972 -0.0068 -0.0002 0.0199 0.0930 -0.0246 0.0513 0.0355 -0.1101 -0.0529 -0.0076 0.0323 0.0357 132. (0.00234) RY*( 2) C 4 s( 0.91%)p99.99( 92.34%)d 7.37( 6.74%) -0.0000 0.0217 0.0927 -0.0029 -0.0085 0.0030 -0.4630 -0.0671 -0.0354 -0.0038 -0.0439 -0.0426 0.0150 -0.0033 0.8355 -0.0240 -0.0247 -0.0342 -0.1285 -0.0308 -0.1778 -0.0722 -0.0415 -0.0094 -0.0344 -0.0354 0.0879 133. (0.00100) RY*( 3) C 4 s( 3.44%)p24.39( 83.82%)d 3.71( 12.75%) 0.0000 -0.0150 0.1837 -0.0108 0.0160 -0.0219 -0.3856 -0.0585 0.1530 -0.0119 -0.7717 0.0516 0.0801 0.0047 -0.2241 0.0679 -0.0507 0.0423 0.0837 -0.0844 0.1526 0.0319 -0.0022 -0.1335 -0.2431 0.0508 -0.0879 134. (0.00071) RY*( 4) C 4 s( 55.77%)p 0.29( 16.04%)d 0.51( 28.19%) 0.0000 0.0013 0.7459 0.0302 -0.0223 -0.0006 -0.0616 0.0660 -0.1263 -0.0011 0.2842 0.1659 -0.0677 0.0284 -0.0458 0.0119 -0.1429 0.2154 0.1135 -0.1263 0.1019 0.1314 0.0050 -0.0780 -0.0373 -0.3904 -0.1380 135. (0.00042) RY*( 5) C 4 s( 1.88%)p11.17( 20.97%)d41.12( 77.16%) 0.0000 0.0063 0.0783 0.1122 0.0005 0.0050 -0.0619 0.1715 0.0112 0.0150 0.1988 0.3280 -0.0645 0.0081 0.1439 0.0158 0.0615 -0.2010 0.0740 -0.0771 0.3500 0.3497 -0.0103 0.0395 -0.1560 0.6537 -0.1468 136. (0.00033) RY*( 6) C 4 s( 0.40%)p12.90( 5.11%)d99.99( 94.49%) 0.0000 -0.0021 0.0319 0.0534 -0.0095 -0.0095 0.0805 0.0094 -0.0328 0.0074 0.0390 0.1902 -0.0012 0.0025 -0.0412 0.0344 0.0520 0.5245 -0.2878 0.2883 -0.3504 -0.1402 -0.0976 0.1593 -0.5043 0.2098 -0.1679 137. (0.00023) RY*( 7) C 4 s( 15.94%)p 0.77( 12.34%)d 4.50( 71.71%) -0.0000 0.0004 0.3751 -0.1365 0.0115 -0.0110 0.0020 0.0704 0.0663 -0.0108 0.0054 -0.1347 -0.1100 -0.0265 -0.0615 -0.1997 -0.1980 -0.2555 0.0904 0.1567 -0.0173 -0.6190 0.2654 0.2477 0.0534 0.3160 -0.0348 138. (0.00013) RY*( 8) C 4 s( 2.34%)p31.86( 74.58%)d 9.86( 23.08%) 0.0000 -0.0007 0.1429 0.0104 0.0536 -0.0077 0.0478 -0.5790 0.3463 0.0017 0.2354 -0.2210 0.2014 0.0018 -0.0079 0.3756 0.0489 0.0336 0.0642 -0.2073 0.0185 -0.1678 -0.2755 -0.1113 0.0169 0.2112 -0.1442 139. (0.00011) RY*( 9) C 4 s( 3.69%)p 9.62( 35.47%)d16.50( 60.84%) 0.0000 -0.0003 0.1858 -0.0436 -0.0209 0.0142 -0.0073 -0.0020 0.3841 0.0004 0.0272 -0.3257 0.1568 0.0097 -0.0455 -0.2604 -0.0744 -0.1635 -0.0364 0.2866 -0.0557 0.4541 -0.2429 0.4167 -0.1456 -0.0789 0.1701 140. (0.00009) RY*(10) C 4 s( 1.06%)p11.26( 11.89%)d82.48( 87.06%) 141. (0.00007) RY*(11) C 4 s( 7.03%)p 5.16( 36.33%)d 8.05( 56.64%) 142. (0.00004) RY*(12) C 4 s( 5.36%)p10.47( 56.12%)d 7.18( 38.51%) 143. (0.00004) RY*(13) C 4 s( 3.05%)p25.47( 77.64%)d 6.34( 19.31%) 144. (0.00002) RY*(14) C 4 s( 4.68%)p11.16( 52.24%)d 9.21( 43.08%) 145. (0.00002) RY*(15) C 4 s( 6.45%)p 7.33( 47.32%)d 7.17( 46.23%) 146. (0.00001) RY*(16) C 4 s( 4.34%)p13.87( 60.23%)d 8.16( 35.43%) 147. (0.00000) RY*(17) C 4 s( 90.62%)p 0.08( 7.03%)d 0.03( 2.34%) 148. (0.00001) RY*(18) C 4 s( 1.62%)p42.47( 68.76%)d18.29( 29.62%) 149. (0.00000) RY*(19) C 4 s( 82.52%)p 0.15( 12.76%)d 0.06( 4.73%) 150. (0.00001) RY*(20) C 4 s( 2.07%)p11.15( 23.08%)d36.14( 74.85%) 151. (0.00000) RY*(21) C 4 s( 0.33%)p28.42( 9.29%)d99.99( 90.39%) 152. (0.00001) RY*(22) C 4 s( 1.72%)p 2.88( 4.95%)d54.21( 93.33%) 153. (0.00745) RY*( 1) C 5 s( 3.38%)p28.02( 94.77%)d 0.55( 1.85%) -0.0000 -0.0006 0.1685 -0.0738 -0.0010 -0.0047 0.0961 -0.0543 -0.0142 -0.0102 0.9367 0.0494 0.0023 -0.0122 -0.2109 0.1022 0.0141 -0.0199 0.0959 -0.0025 0.0078 -0.0520 0.0593 -0.0143 -0.0212 0.0350 0.0272 154. (0.00615) RY*( 2) C 5 s( 1.23%)p77.14( 95.04%)d 3.02( 3.73%) -0.0000 0.0027 0.0886 0.0668 -0.0008 -0.0105 0.5085 0.0426 0.0202 -0.0125 0.0942 0.0730 0.0013 0.0121 0.8109 0.1311 -0.0140 -0.0393 -0.0022 0.0170 -0.0934 0.0020 0.1078 0.0166 -0.0988 -0.0035 0.0708 155. (0.00345) RY*( 3) C 5 s( 7.76%)p11.13( 86.44%)d 0.75( 5.80%) -0.0000 -0.0084 0.2397 -0.1414 0.0109 -0.0034 0.6995 -0.1981 0.0207 -0.0011 -0.2473 0.2254 0.0141 -0.0090 -0.4629 0.0946 -0.0043 -0.0321 -0.2130 -0.0007 -0.0774 -0.0575 0.0099 -0.0436 -0.0069 0.0137 0.0075 156. (0.00240) RY*( 4) C 5 s( 16.15%)p 4.81( 77.65%)d 0.38( 6.20%) 0.0000 -0.0032 0.1505 0.3724 -0.0119 0.0042 -0.2375 0.2115 -0.0082 0.0107 -0.0507 0.5197 -0.0203 0.0067 -0.0505 0.6319 -0.0155 -0.0140 -0.0870 0.0547 -0.0525 0.1045 -0.0553 0.1107 0.1047 0.0559 0.0902 157. (0.00194) RY*( 5) C 5 s( 15.76%)p 4.42( 69.57%)d 0.93( 14.68%) 0.0000 0.0064 0.3633 -0.1595 -0.0089 0.0056 0.0419 0.3946 -0.0291 -0.0001 -0.1073 -0.6088 -0.0185 -0.0068 -0.0413 0.3897 0.0342 0.0248 0.0544 0.0232 0.1190 -0.2037 0.0738 -0.0578 0.1923 0.1974 0.0480 158. (0.00120) RY*( 6) C 5 s( 50.51%)p 0.46( 23.20%)d 0.52( 26.29%) 0.0000 0.0043 0.6580 0.2681 0.0147 0.0030 -0.2075 -0.3416 0.0172 0.0096 -0.0195 -0.0888 -0.0412 0.0012 0.0993 -0.2232 -0.0472 0.1960 -0.1924 -0.3018 -0.1398 -0.0722 0.1011 0.2065 0.0942 -0.0592 -0.0798 159. (0.00080) RY*( 7) C 5 s( 17.06%)p 0.74( 12.58%)d 4.12( 70.36%) -0.0000 -0.0016 0.2438 0.3330 -0.0177 -0.0039 -0.0245 0.1595 0.0300 -0.0001 -0.0612 -0.0021 0.0674 -0.0039 -0.1160 -0.2775 0.0004 -0.3956 0.1719 0.5396 -0.0518 -0.1964 0.2730 0.0464 -0.3003 -0.0578 0.1222 160. (0.00063) RY*( 8) C 5 s( 27.28%)p 0.75( 20.41%)d 1.92( 52.30%) 0.0000 -0.0071 -0.3416 0.3948 -0.0132 0.0095 0.2575 0.2034 -0.0422 0.0042 0.0516 -0.2422 -0.0141 -0.0022 -0.1799 0.0157 -0.0201 0.0798 0.0603 -0.2739 -0.1769 -0.1680 -0.0160 0.5365 0.0365 -0.2702 0.1265 161. (0.00058) RY*( 9) C 5 s( 24.86%)p 0.71( 17.57%)d 2.32( 57.57%) -0.0000 -0.0050 -0.1718 0.4680 0.0098 0.0010 0.0826 -0.2306 0.0215 -0.0018 0.0811 -0.3117 -0.0213 -0.0092 -0.0470 0.0936 0.0059 0.3913 -0.3211 0.3519 0.0315 0.1403 -0.0025 -0.3918 -0.0036 0.0043 0.1463 162. (0.00040) RY*(10) C 5 s( 14.39%)p 1.51( 21.79%)d 4.43( 63.81%) -0.0000 -0.0020 0.0642 0.3713 0.0439 -0.0009 0.2276 0.2055 -0.1201 -0.0078 0.0345 0.0187 0.0129 0.0022 -0.0435 -0.3245 -0.0231 -0.1800 0.1553 -0.1343 0.2305 0.4056 -0.1225 -0.0684 0.3637 0.4075 -0.1669 163. (0.00027) RY*(11) C 5 s( 6.72%)p 1.41( 9.50%)d12.46( 83.78%) 0.0000 0.0206 -0.1005 0.2324 0.0519 -0.0065 -0.0022 0.1990 -0.0385 0.0046 0.0073 0.1529 -0.1477 -0.0066 -0.0095 -0.0593 -0.0700 0.0447 -0.0333 -0.3282 -0.0863 -0.5927 -0.0199 -0.4649 -0.2050 0.1814 -0.2772 164. (0.00027) RY*(12) C 5 s( 5.51%)p 9.82( 54.12%)d 7.32( 40.37%) -0.0000 -0.0061 0.1860 -0.1431 0.0031 0.0007 0.0305 0.6432 0.1470 -0.0039 0.0780 0.1052 0.0411 0.0029 -0.0338 -0.2756 -0.0947 0.3550 -0.3015 0.0618 -0.0875 0.2402 -0.1224 -0.0402 -0.1597 -0.2658 -0.0699 165. (0.00019) RY*(13) C 5 s( 7.14%)p 1.49( 10.65%)d11.52( 82.21%) -0.0000 -0.0131 0.1688 0.1327 -0.1585 -0.0092 0.0124 -0.0605 -0.0808 0.0088 -0.0169 -0.2223 0.0046 -0.0041 -0.0311 0.1875 0.1005 -0.3569 0.1368 -0.2376 -0.0599 0.2823 -0.3904 -0.2897 -0.3181 -0.4311 -0.1132 166. (0.00010) RY*(14) C 5 s( 2.84%)p 4.58( 13.00%)d29.65( 84.16%) 167. (0.00007) RY*(15) C 5 s( 0.09%)p99.99( 16.28%)d99.99( 83.63%) 168. (0.00007) RY*(16) C 5 s( 0.15%)p99.99( 21.17%)d99.99( 78.68%) 169. (0.00004) RY*(17) C 5 s( 3.73%)p10.49( 39.09%)d15.35( 57.19%) 170. (0.00002) RY*(18) C 5 s( 1.08%)p 2.08( 2.26%)d89.17( 96.66%) 171. (0.00002) RY*(19) C 5 s( 1.04%)p68.25( 70.98%)d26.90( 27.98%) 172. (0.00001) RY*(20) C 5 s( 0.38%)p99.99( 81.73%)d47.42( 17.89%) 173. (0.00000) RY*(21) C 5 s( 92.21%)p 0.01( 0.87%)d 0.08( 6.92%) 174. (0.00000) RY*(22) C 5 s( 0.80%)p76.44( 61.45%)d46.96( 37.75%) 175. (0.00745) RY*( 1) C 6 s( 2.89%)p31.82( 91.91%)d 1.80( 5.20%) 0.0000 -0.0035 0.1699 0.0025 -0.0024 -0.0207 0.9257 0.0733 0.0251 -0.0016 0.1361 0.0176 0.0033 -0.0056 0.1917 -0.0012 0.0075 0.0107 0.0677 0.0427 0.0233 -0.0087 -0.0041 0.0188 0.1845 -0.0896 0.0488 176. (0.00634) RY*( 2) C 6 s( 0.13%)p99.99( 95.33%)d34.57( 4.54%) -0.0000 0.0033 0.0358 -0.0048 -0.0001 0.0068 -0.2212 0.0276 0.0086 -0.0016 0.8538 -0.0399 -0.0167 -0.0070 0.4151 -0.0136 0.0003 0.0494 -0.1565 0.0101 -0.0727 0.0286 -0.0576 -0.0363 0.0833 0.0061 -0.0262 177. (0.00140) RY*( 3) C 6 s( 9.16%)p 7.48( 68.47%)d 2.44( 22.37%) 0.0000 0.0054 0.3007 -0.0309 -0.0133 -0.0033 -0.0747 0.6618 -0.0820 -0.0053 -0.1389 0.4126 0.0494 -0.0009 0.1956 -0.0645 -0.0052 0.1315 -0.0984 0.2009 -0.1150 0.0162 -0.0801 0.2327 -0.2570 0.1259 -0.0201 178. (0.00137) RY*( 4) C 6 s( 8.02%)p 9.96( 79.84%)d 1.51( 12.14%) -0.0000 0.0013 0.2831 -0.0051 -0.0061 0.0008 0.0369 0.2003 -0.0034 0.0047 0.3925 -0.1088 -0.1192 -0.0109 -0.7420 0.1606 -0.0210 -0.2059 0.0192 0.0769 0.0948 -0.0201 -0.0164 0.1945 -0.1227 -0.0506 0.0870 179. (0.00101) RY*( 5) C 6 s( 0.03%)p99.99( 78.76%)d99.99( 21.21%) 0.0000 0.0001 0.0128 -0.0113 0.0032 -0.0032 -0.0245 0.2654 -0.0240 0.0023 -0.1252 -0.7999 -0.0834 -0.0038 0.2262 -0.0453 0.0164 0.0095 0.0797 0.0331 -0.0027 -0.3477 -0.1433 0.1914 -0.1571 -0.0365 0.0230 180. (0.00080) RY*( 6) C 6 s( 5.95%)p 6.86( 40.85%)d 8.93( 53.19%) 0.0000 -0.0006 0.2428 0.0226 0.0079 0.0009 -0.0952 0.0050 0.0933 -0.0045 -0.0311 -0.0743 0.0020 -0.0002 0.0091 -0.6154 0.0736 -0.4371 0.1633 0.4206 0.0330 0.0783 0.0606 -0.2424 0.2152 0.1459 0.0080 181. (0.00051) RY*( 7) C 6 s( 12.41%)p 1.27( 15.77%)d 5.79( 71.82%) 0.0000 -0.0018 0.3516 0.0154 0.0152 -0.0033 -0.1287 -0.0718 0.0876 -0.0012 -0.0204 0.1307 -0.1851 0.0068 0.2678 0.0547 0.0425 -0.3268 0.4530 -0.4696 0.0698 0.0148 0.2737 0.2363 -0.1000 -0.1993 0.0122 182. (0.00049) RY*( 8) C 6 s( 13.42%)p 0.70( 9.39%)d 5.75( 77.19%) -0.0000 0.0039 0.3653 0.0221 -0.0143 0.0043 -0.1255 0.0333 0.0971 0.0006 -0.0480 0.1572 0.1332 -0.0051 -0.0428 0.1447 -0.0001 0.0993 0.0645 -0.1615 0.1502 -0.5660 -0.3856 -0.3844 0.3013 -0.0377 0.0137 183. (0.00038) RY*( 9) C 6 s( 28.56%)p 1.12( 31.98%)d 1.38( 39.46%) 0.0000 -0.0103 0.5342 0.0098 0.0067 -0.0050 -0.1173 -0.0961 0.0159 -0.0042 -0.1758 -0.2899 0.2702 0.0074 0.0696 0.3123 -0.0784 0.0996 -0.2468 0.1134 -0.1347 0.4370 0.1164 -0.0438 0.2067 -0.1970 0.0691 184. (0.00029) RY*(10) C 6 s( 9.63%)p 4.77( 45.92%)d 4.61( 44.45%) 0.0000 -0.0012 0.2898 0.1064 0.0320 -0.0101 0.0169 -0.5517 -0.2511 -0.0054 0.0131 0.0654 0.1405 -0.0047 -0.0033 -0.2592 -0.0030 0.1533 -0.1346 0.0779 0.0837 -0.2085 -0.1470 0.5348 -0.0736 0.1725 -0.0595 185. (0.00022) RY*(11) C 6 s( 3.22%)p 3.84( 12.36%)d26.22( 84.42%) 0.0000 0.0259 0.1418 0.1053 0.0185 0.0010 0.0587 0.1952 -0.1085 0.0022 -0.0005 -0.1696 -0.0366 -0.0027 -0.1053 -0.1576 0.0651 0.1349 -0.2107 -0.5088 0.1256 0.0881 0.2859 -0.1079 0.1648 0.5727 -0.2251 186. (0.00017) RY*(12) C 6 s( 2.98%)p 9.52( 28.38%)d23.02( 68.64%) -0.0000 0.0066 0.1438 0.0848 -0.0437 -0.0057 -0.0139 -0.1470 -0.0379 0.0111 0.0219 -0.0408 -0.4180 -0.0004 0.0160 0.2552 -0.1350 0.3401 0.5144 0.2790 -0.1405 0.1361 -0.0846 -0.1241 -0.0300 0.3822 -0.1431 187. (0.00010) RY*(13) C 6 s( 5.93%)p 1.68( 9.96%)d14.18( 84.11%) 188. (0.00009) RY*(14) C 6 s( 0.63%)p44.69( 27.96%)d99.99( 71.41%) 189. (0.00005) RY*(15) C 6 s( 1.11%)p59.62( 66.18%)d29.47( 32.71%) 190. (0.00006) RY*(16) C 6 s( 3.09%)p25.37( 78.37%)d 6.00( 18.54%) 191. (0.00003) RY*(17) C 6 s( 0.83%)p13.16( 10.92%)d99.99( 88.25%) 192. (0.00000) RY*(18) C 6 s( 98.30%)p 0.01( 1.19%)d 0.01( 0.51%) 193. (0.00001) RY*(19) C 6 s( 0.03%)p99.99( 97.79%)d69.16( 2.18%) 194. (0.00001) RY*(20) C 6 s( 0.01%)p99.99( 4.20%)d99.99( 95.79%) 195. (0.00000) RY*(21) C 6 s( 93.75%)p 0.02( 2.20%)d 0.04( 4.05%) 196. (0.00000) RY*(22) C 6 s( 0.03%)p92.96( 2.37%)d99.99( 97.61%) 197. (0.00568) RY*( 1) C 7 s( 0.80%)p99.99( 91.73%)d 9.35( 7.47%) 0.0000 -0.0150 0.0854 0.0208 0.0055 0.0131 -0.4878 -0.0426 -0.0128 0.0242 -0.8141 0.0446 -0.0163 0.0072 -0.1034 -0.0275 -0.0092 0.0460 -0.1968 -0.0136 0.0348 0.0018 -0.0332 -0.0155 0.1728 0.0327 -0.0139 198. (0.00216) RY*( 2) C 7 s( 0.32%)p99.99( 93.22%)d20.46( 6.47%) -0.0000 0.0186 0.0510 0.0140 -0.0038 -0.0247 -0.8187 0.0450 0.0917 0.0110 0.4556 -0.0461 -0.0010 -0.0033 -0.2014 0.0063 0.0209 -0.1015 0.1621 0.0614 -0.0483 -0.0316 0.0429 0.0900 -0.0139 -0.0975 0.0367 199. (0.00120) RY*( 3) C 7 s( 0.65%)p99.99( 81.30%)d27.97( 18.05%) -0.0000 -0.0029 0.0796 0.0106 0.0008 0.0005 -0.1826 -0.0631 -0.0048 0.0004 0.0032 -0.0048 0.0225 -0.0099 0.8040 0.3551 0.0498 -0.0712 0.0072 -0.1138 -0.2042 0.3300 -0.0243 0.0394 0.0485 -0.0622 -0.0595 200. (0.00068) RY*( 4) C 7 s( 54.37%)p 0.11( 6.01%)d 0.73( 39.63%) 0.0000 -0.0067 0.7371 -0.0001 -0.0162 0.0097 0.0473 -0.0024 -0.1227 0.0049 0.1848 -0.0128 -0.0627 0.0044 -0.0549 -0.0096 -0.0361 0.2776 -0.1564 -0.0278 -0.0012 0.0384 -0.0255 -0.4024 0.3254 -0.1332 0.0793 201. (0.00050) RY*( 5) C 7 s( 6.09%)p 5.41( 32.93%)d10.02( 60.99%) 0.0000 -0.0032 0.2459 -0.0166 0.0100 0.0125 0.0843 0.2368 -0.4025 0.0081 -0.1930 -0.1239 0.1658 -0.0001 -0.0708 0.0999 -0.0932 -0.4032 0.5804 -0.1795 -0.0611 -0.1304 0.1941 0.0629 0.0787 -0.0964 -0.0180 202. (0.00046) RY*( 6) C 7 s( 1.39%)p 8.13( 11.32%)d62.65( 87.28%) -0.0000 0.0010 0.1148 -0.0271 0.0054 0.0103 0.0587 -0.0558 0.1307 0.0007 0.0104 -0.0103 -0.1142 -0.0114 -0.1952 0.1876 -0.0528 0.2054 -0.2222 -0.6309 -0.2325 -0.1048 0.2240 0.4279 -0.1324 -0.2394 -0.0999 203. (0.00026) RY*( 7) C 7 s( 23.34%)p 0.44( 10.23%)d 2.85( 66.43%) 0.0000 -0.0056 0.4812 -0.0209 0.0372 0.0208 0.0416 0.1294 -0.0056 0.0091 -0.0774 0.0261 -0.1990 0.0118 0.1236 -0.1393 0.0465 0.0950 0.0390 0.4322 0.0457 -0.0086 -0.0505 0.5677 -0.3589 0.1019 0.0266 204. (0.00019) RY*( 8) C 7 s( 3.98%)p 5.65( 22.51%)d18.46( 73.50%) 0.0000 -0.0257 0.0503 0.1865 -0.0432 -0.0025 0.0838 -0.3509 0.0496 0.0117 -0.0516 0.2127 0.1908 0.0002 0.0041 -0.0893 0.0062 -0.3517 -0.1551 0.2207 -0.1208 -0.1050 -0.0306 0.0278 -0.0847 -0.6615 0.2579 205. (0.00009) RY*( 9) C 7 s( 0.51%)p99.99( 58.26%)d80.75( 41.23%) 206. (0.00004) RY*(10) C 7 s( 10.49%)p 5.82( 61.06%)d 2.71( 28.45%) 207. (0.00005) RY*(11) C 7 s( 0.23%)p99.99( 34.87%)d99.99( 64.90%) 208. (0.00005) RY*(12) C 7 s( 4.35%)p 3.16( 13.74%)d18.82( 81.91%) 209. (0.00001) RY*(13) C 7 s( 77.02%)p 0.28( 21.40%)d 0.02( 1.57%) 210. (0.00002) RY*(14) C 7 s( 0.53%)p93.95( 50.10%)d92.58( 49.37%) 211. (0.00001) RY*(15) C 7 s( 8.33%)p 9.40( 78.32%)d 1.60( 13.35%) 212. (0.00002) RY*(16) C 7 s( 1.22%)p19.22( 23.41%)d61.89( 75.37%) 213. (0.00000) RY*(17) C 7 s( 0.22%)p99.99( 94.29%)d25.50( 5.50%) 214. (0.00001) RY*(18) C 7 s( 7.54%)p 6.40( 48.24%)d 5.86( 44.21%) 215. (0.00001) RY*(19) C 7 s( 0.15%)p99.99( 64.07%)d99.99( 35.78%) 216. (0.00000) RY*(20) C 7 s( 0.23%)p 7.65( 1.72%)d99.99( 98.05%) 217. (0.00000) RY*(21) C 7 s( 98.28%)p 0.00( 0.49%)d 0.01( 1.23%) 218. (0.00000) RY*(22) C 7 s( 0.11%)p 8.54( 0.94%)d99.99( 98.95%) 219. (0.00618) RY*( 1) C 8 s( 0.06%)p99.99( 91.14%)d99.99( 8.80%) -0.0000 0.0228 0.0015 0.0074 -0.0046 0.0252 -0.5571 -0.0564 -0.0507 -0.0266 0.7629 0.0043 0.0111 0.0049 -0.1080 -0.0045 -0.0081 0.0519 -0.2690 0.0231 -0.0227 0.0166 -0.0567 0.0320 -0.0738 -0.0394 0.0203 220. (0.00217) RY*( 2) C 8 s( 0.43%)p99.99( 99.36%)d 0.49( 0.21%) 0.0000 0.0011 -0.0328 0.0560 0.0077 -0.0336 -0.7557 -0.0966 0.1503 -0.0294 -0.5832 -0.0953 0.1265 -0.0056 -0.1471 -0.0242 0.0330 0.0220 -0.0205 0.0004 -0.0112 -0.0028 -0.0054 -0.0121 -0.0221 -0.0195 -0.0020 221. (0.00074) RY*( 3) C 8 s( 0.27%)p99.99( 80.67%)d71.77( 19.07%) -0.0000 -0.0001 0.0243 0.0454 -0.0008 -0.0008 0.1600 -0.0469 0.0233 -0.0005 -0.0015 -0.0004 0.0121 0.0050 -0.7988 0.3678 -0.0692 0.0936 -0.0478 0.2443 -0.0878 -0.2822 0.1216 -0.0812 0.0552 0.0839 -0.0337 222. (0.00065) RY*( 4) C 8 s( 49.66%)p 0.10( 4.77%)d 0.92( 45.56%) -0.0000 0.0054 0.6993 -0.0843 0.0207 0.0046 0.0659 0.0650 -0.1008 -0.0069 -0.1266 0.0205 0.1072 -0.0011 0.0276 -0.0064 -0.0131 0.5212 -0.3529 0.0060 0.0461 0.1713 -0.0616 0.0866 -0.0891 0.0801 -0.0484 223. (0.00039) RY*( 5) C 8 s( 3.14%)p10.55( 33.14%)d20.27( 63.72%) 0.0000 -0.0040 0.1578 0.0783 0.0193 0.0017 -0.0536 0.3542 0.3029 -0.0064 0.0879 0.1628 0.2524 0.0015 0.0286 0.0741 0.0837 -0.0456 0.0088 -0.0253 0.1347 0.0532 -0.0214 -0.2764 0.7182 -0.1125 0.0897 224. (0.00028) RY*( 6) C 8 s( 0.33%)p 6.15( 2.02%)d99.99( 97.65%) 0.0000 -0.0019 0.0551 0.0083 -0.0137 -0.0000 0.0168 0.0432 0.0384 0.0010 0.0074 -0.0205 0.0438 0.0044 0.0173 -0.0839 -0.0828 0.1640 0.0399 -0.4939 -0.4216 -0.5794 -0.3077 0.1060 0.0803 -0.2485 -0.1282 225. (0.00013) RY*( 7) C 8 s( 22.54%)p 0.16( 3.52%)d 3.28( 73.94%) -0.0000 0.0200 0.4222 -0.2115 0.0452 0.0157 -0.0635 -0.1286 -0.0878 -0.0253 0.0211 -0.0399 0.0587 0.0017 -0.0155 -0.0162 0.0069 -0.6304 -0.0101 -0.1693 0.0236 -0.1756 -0.0091 -0.0115 0.0715 0.4838 -0.2061 226. (0.00010) RY*( 8) C 8 s( 17.27%)p 2.01( 34.78%)d 2.78( 47.95%) 227. (0.00005) RY*( 9) C 8 s( 6.25%)p 7.99( 49.95%)d 7.01( 43.79%) 228. (0.00005) RY*(10) C 8 s( 4.41%)p 7.74( 34.16%)d13.92( 61.43%) 229. (0.00003) RY*(11) C 8 s( 34.64%)p 0.63( 21.98%)d 1.25( 43.37%) 230. (0.00003) RY*(12) C 8 s( 6.44%)p 2.59( 16.70%)d11.94( 76.87%) 231. (0.00001) RY*(13) C 8 s( 4.96%)p 9.33( 46.25%)d 9.84( 48.79%) 232. (0.00000) RY*(14) C 8 s( 84.89%)p 0.07( 5.67%)d 0.11( 9.45%) 233. (0.00000) RY*(15) C 8 s( 7.97%)p 1.84( 14.65%)d 9.71( 77.38%) 234. (0.00001) RY*(16) C 8 s( 9.61%)p 7.50( 72.01%)d 1.91( 18.38%) 235. (0.00000) RY*(17) C 8 s( 3.86%)p15.67( 60.47%)d 9.24( 35.67%) 236. (0.00000) RY*(18) C 8 s( 0.07%)p38.34( 2.76%)d99.99( 97.16%) 237. (0.00000) RY*(19) C 8 s( 38.00%)p 0.95( 35.97%)d 0.68( 26.03%) 238. (0.00001) RY*(20) C 8 s( 0.37%)p99.99( 97.68%)d 5.31( 1.96%) 239. (0.00000) RY*(21) C 8 s( 0.10%)p99.99( 87.74%)d99.99( 12.15%) 240. (0.00000) RY*(22) C 8 s( 4.86%)p 0.98( 4.78%)d18.59( 90.36%) 241. (0.00609) RY*( 1) C 9 s( 0.72%)p99.99( 89.71%)d13.32( 9.57%) 0.0000 -0.0211 0.0660 -0.0488 -0.0017 -0.0334 0.9126 -0.0750 0.0327 -0.0057 0.1541 -0.0124 0.0058 -0.0069 0.1792 -0.0140 0.0063 0.0240 -0.0909 -0.0107 -0.0397 0.0072 -0.0155 0.0734 -0.2684 0.0736 -0.0452 242. (0.00205) RY*( 2) C 9 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) -0.0000 0.0002 0.0020 0.0042 0.0006 0.0076 0.1525 -0.0031 -0.0391 -0.0452 -0.9562 0.0065 0.2344 0.0015 0.0415 0.0032 -0.0034 -0.0298 0.0286 -0.0025 -0.0018 -0.0007 0.0068 0.0116 -0.0111 0.0014 -0.0016 243. (0.00063) RY*( 3) C 9 s( 0.20%)p99.99( 78.24%)d99.99( 21.55%) -0.0000 0.0002 0.0431 -0.0129 0.0034 0.0009 -0.1487 -0.0633 -0.0335 0.0008 0.0153 -0.0365 0.0005 -0.0039 0.7865 0.3386 0.1424 -0.0140 0.0273 -0.3982 0.1550 -0.0716 0.0350 0.0516 -0.0129 -0.1419 0.0515 244. (0.00060) RY*( 4) C 9 s( 38.28%)p 0.10( 3.77%)d 1.51( 57.95%) -0.0000 0.0073 0.6142 -0.0652 0.0353 0.0041 0.1433 0.0352 -0.1075 0.0005 0.0173 0.0390 -0.0307 0.0015 -0.0275 -0.0017 -0.0296 -0.1690 0.1092 -0.1228 0.1078 0.0120 0.0369 -0.5500 0.4385 0.0891 -0.0897 245. (0.00056) RY*( 5) C 9 s( 0.14%)p99.99( 43.05%)d99.99( 56.81%) 0.0000 0.0005 0.0371 0.0058 0.0024 0.0002 0.0030 0.0962 -0.0488 0.0001 0.0831 -0.5976 0.2220 0.0015 -0.0684 0.0288 -0.0051 -0.3290 0.6171 0.0020 -0.0379 0.0147 0.1765 0.0822 -0.1980 0.0072 -0.0135 246. (0.00038) RY*( 6) C 9 s( 0.41%)p 1.20( 0.50%)d99.99( 99.09%) -0.0000 -0.0016 0.0415 0.0437 0.0226 0.0016 0.0112 -0.0411 -0.0150 0.0001 0.0091 -0.0333 0.0371 -0.0087 -0.0112 0.0117 0.0057 0.1226 0.1881 0.1371 0.0835 -0.8023 -0.5163 -0.0536 -0.0311 0.0016 0.0255 247. (0.00014) RY*( 7) C 9 s( 34.82%)p 0.13( 4.70%)d 1.74( 60.48%) -0.0000 0.0209 0.4760 -0.3473 -0.0236 0.0308 -0.1396 0.1530 0.0097 0.0055 -0.0202 0.0341 0.0092 0.0059 -0.0269 0.0244 0.0017 0.1901 -0.0067 -0.0522 0.0401 -0.0034 -0.0276 0.5612 -0.0507 0.4800 -0.1248 248. (0.00010) RY*( 8) C 9 s( 35.69%)p 1.04( 36.98%)d 0.77( 27.33%) 249. (0.00004) RY*( 9) C 9 s( 0.54%)p96.31( 51.87%)d88.37( 47.59%) 250. (0.00003) RY*(10) C 9 s( 11.91%)p 1.02( 12.15%)d 6.37( 75.93%) 251. (0.00001) RY*(11) C 9 s( 10.19%)p 6.37( 64.99%)d 2.43( 24.82%) 252. (0.00002) RY*(12) C 9 s( 57.02%)p 0.24( 13.45%)d 0.52( 29.53%) 253. (0.00001) RY*(13) C 9 s( 0.06%)p99.99( 98.06%)d34.05( 1.89%) 254. (0.00001) RY*(14) C 9 s( 1.07%)p39.48( 42.29%)d52.88( 56.64%) 255. (0.00000) RY*(15) C 9 s( 0.78%)p28.68( 22.46%)d98.02( 76.76%) 256. (0.00000) RY*(16) C 9 s( 0.38%)p 5.65( 2.16%)d99.99( 97.46%) 257. (0.00001) RY*(17) C 9 s( 0.18%)p99.99( 59.64%)d99.99( 40.19%) 258. (0.00000) RY*(18) C 9 s( 0.52%)p 3.51( 1.84%)d99.99( 97.63%) 259. (0.00000) RY*(19) C 9 s( 0.23%)p99.99( 99.39%)d 1.65( 0.38%) 260. (0.00000) RY*(20) C 9 s( 14.39%)p 4.58( 65.87%)d 1.37( 19.74%) 261. (0.00000) RY*(21) C 9 s( 85.76%)p 0.08( 6.84%)d 0.09( 7.40%) 262. (0.00000) RY*(22) C 9 s( 6.84%)p 0.35( 2.42%)d13.26( 90.74%) 263. (0.00623) RY*( 1) C 10 s( 0.07%)p99.99( 91.30%)d99.99( 8.63%) -0.0000 0.0225 0.0019 0.0133 -0.0046 0.0158 -0.2739 -0.0484 -0.0425 0.0331 -0.9099 -0.0278 -0.0278 0.0024 -0.0542 -0.0053 -0.0063 -0.0219 0.1678 0.0207 -0.0557 0.0024 0.0291 0.0536 -0.2204 -0.0407 0.0148 264. (0.00222) RY*( 2) C 10 s( 0.50%)p99.99( 99.18%)d 0.63( 0.32%) 0.0000 0.0019 -0.0291 0.0638 0.0083 -0.0412 -0.9011 -0.1294 0.1804 0.0169 0.2945 0.0601 -0.0668 -0.0078 -0.1780 -0.0262 0.0363 -0.0268 0.0039 0.0144 -0.0037 -0.0105 0.0008 0.0057 -0.0428 -0.0154 0.0006 265. (0.00082) RY*( 3) C 10 s( 0.40%)p99.99( 81.79%)d44.64( 17.81%) -0.0000 0.0002 0.0585 -0.0222 0.0089 -0.0007 0.1634 -0.1040 -0.0025 0.0003 0.0147 0.0188 0.0099 0.0065 -0.8063 0.3526 -0.0719 -0.0782 0.0156 0.1161 -0.0540 0.3574 -0.1509 0.0244 -0.0306 0.0512 -0.0268 266. (0.00065) RY*( 4) C 10 s( 52.17%)p 0.11( 5.55%)d 0.81( 42.28%) -0.0000 0.0060 0.7137 -0.1099 0.0149 0.0025 0.0096 0.0624 -0.0703 0.0093 0.1353 0.0064 -0.1406 -0.0001 0.0903 0.0106 -0.0104 -0.3507 0.2275 0.0194 -0.0504 -0.0688 0.0510 0.3855 -0.2735 0.0842 -0.0849 267. (0.00040) RY*( 5) C 10 s( 3.91%)p 9.09( 35.52%)d15.51( 60.58%) 0.0000 -0.0041 0.1705 0.0967 0.0249 -0.0013 -0.0121 0.3875 0.3863 0.0071 -0.0911 -0.0518 -0.1567 -0.0003 -0.0352 0.1146 0.0756 -0.1267 0.4322 0.0364 0.0990 -0.0034 0.0548 -0.2215 0.5669 -0.1044 0.0859 268. (0.00028) RY*( 6) C 10 s( 0.03%)p74.06( 2.19%)d99.99( 97.78%) 0.0000 -0.0013 0.0097 0.0129 -0.0058 -0.0015 0.0212 0.0173 -0.0542 -0.0013 0.0053 -0.0426 -0.0139 0.0092 -0.0831 0.0498 0.0819 0.0452 -0.0099 0.6655 0.4850 -0.4240 -0.1260 -0.0917 -0.1491 0.1668 0.2083 269. (0.00013) RY*( 7) C 10 s( 24.12%)p 0.17( 4.22%)d 2.97( 71.66%) -0.0000 0.0179 0.4516 -0.1909 0.0216 0.0045 -0.0961 -0.0352 -0.1311 0.0299 -0.0606 -0.0138 -0.0961 0.0015 -0.0036 0.0209 -0.0084 0.5323 -0.0761 -0.1766 0.0847 0.0666 -0.0242 -0.4279 0.0737 0.4186 -0.1425 270. (0.00010) RY*( 8) C 10 s( 13.97%)p 2.49( 34.83%)d 3.66( 51.20%) 271. (0.00005) RY*( 9) C 10 s( 5.22%)p13.56( 70.75%)d 4.60( 24.03%) 272. (0.00004) RY*(10) C 10 s( 2.61%)p29.93( 78.05%)d 7.42( 19.35%) 273. (0.00004) RY*(11) C 10 s( 31.42%)p 0.29( 9.07%)d 1.89( 59.52%) 274. (0.00002) RY*(12) C 10 s( 23.58%)p 1.02( 23.95%)d 2.23( 52.47%) 275. (0.00001) RY*(13) C 10 s( 2.20%)p35.37( 77.72%)d 9.14( 20.09%) 276. (0.00001) RY*(14) C 10 s( 5.15%)p 5.50( 28.36%)d12.91( 66.49%) 277. (0.00001) RY*(15) C 10 s( 8.37%)p10.16( 85.09%)d 0.78( 6.54%) 278. (0.00000) RY*(16) C 10 s( 1.77%)p 4.42( 7.84%)d51.00( 90.39%) 279. (0.00000) RY*(17) C 10 s( 0.89%)p14.81( 13.12%)d97.05( 85.99%) 280. (0.00000) RY*(18) C 10 s( 0.27%)p12.13( 3.23%)d99.99( 96.51%) 281. (0.00000) RY*(19) C 10 s( 85.11%)p 0.07( 5.82%)d 0.11( 9.07%) 282. (0.00000) RY*(20) C 10 s( 0.07%)p99.99( 98.00%)d26.19( 1.93%) 283. (0.00001) RY*(21) C 10 s( 37.53%)p 1.11( 41.62%)d 0.56( 20.85%) 284. (0.00000) RY*(22) C 10 s( 0.78%)p 3.87( 3.01%)d99.99( 96.21%) 285. (0.00538) RY*( 1) C 11 s( 0.97%)p93.22( 90.84%)d 8.40( 8.19%) 0.0000 -0.0145 0.0957 0.0174 -0.0082 0.0239 -0.6797 -0.0323 -0.0154 -0.0157 0.6364 -0.0557 0.0185 0.0007 -0.1888 -0.0154 -0.0028 -0.0456 0.2693 -0.0160 0.0189 -0.0098 0.0613 0.0307 0.0004 0.0390 -0.0177 286. (0.00205) RY*( 2) C 11 s( 0.80%)p99.99( 93.77%)d 6.84( 5.44%) -0.0000 0.0188 0.0842 0.0189 -0.0124 -0.0170 -0.6535 0.0348 0.1053 -0.0205 -0.6826 0.0495 0.0357 -0.0052 -0.1665 0.0001 0.0158 0.1314 -0.1258 0.0440 0.0150 0.0305 -0.0026 0.0400 0.0531 -0.1000 0.0615 287. (0.00122) RY*( 3) C 11 s( 1.67%)p44.75( 74.55%)d14.28( 23.78%) 0.0000 -0.0030 0.1280 0.0165 -0.0023 0.0041 0.2264 0.0834 -0.0038 -0.0008 0.0016 -0.0205 -0.0112 -0.0078 -0.7245 -0.3981 -0.0572 -0.0649 -0.0212 0.1622 0.1910 0.3965 0.0704 0.0114 -0.0269 0.0285 0.0811 288. (0.00073) RY*( 4) C 11 s( 57.88%)p 0.10( 5.94%)d 0.62( 36.18%) 0.0000 -0.0077 0.7604 0.0184 -0.0134 0.0141 0.0848 -0.0234 -0.0885 -0.0006 -0.1514 -0.0035 0.0279 0.0004 0.1353 0.0391 -0.0105 -0.4406 0.3181 0.0979 -0.0018 -0.1225 0.1045 -0.0728 0.0675 -0.1089 0.0961 289. (0.00054) RY*( 5) C 11 s( 5.86%)p 5.47( 32.03%)d10.60( 62.11%) 0.0000 -0.0071 0.2413 -0.0162 -0.0074 0.0101 0.0841 0.0998 -0.2024 -0.0036 0.1095 0.1464 -0.1818 0.0029 -0.3288 0.2830 -0.0869 0.2272 -0.1980 -0.4997 -0.0333 -0.1505 -0.2116 -0.0897 0.3482 -0.2859 0.0305 290. (0.00047) RY*( 6) C 11 s( 5.34%)p 5.12( 27.37%)d12.59( 67.28%) 0.0000 -0.0010 0.2299 -0.0099 0.0216 0.0127 -0.0832 0.1952 -0.2144 -0.0035 0.1705 0.1749 -0.1921 -0.0004 0.2816 -0.0756 0.0316 0.2835 -0.4031 0.4580 0.1672 0.1099 0.1550 -0.2410 0.2607 0.1681 0.0428 291. (0.00027) RY*( 7) C 11 s( 10.77%)p 1.28( 13.78%)d 7.01( 75.45%) 0.0000 -0.0188 0.3178 0.0745 -0.0278 0.0199 0.0834 -0.1467 0.1375 -0.0048 0.1476 -0.2308 0.0818 0.0036 0.0306 0.0832 0.0201 0.4405 -0.1801 0.2077 -0.1365 0.0116 0.0027 0.3973 -0.3761 -0.3772 0.1566 292. (0.00022) RY*( 8) C 11 s( 9.06%)p 3.37( 30.52%)d 6.67( 60.42%) -0.0000 0.0143 0.2460 -0.1136 0.1303 0.0159 -0.0337 0.3802 -0.0279 0.0076 0.0264 0.2513 0.2444 -0.0010 0.1443 -0.1031 -0.0581 -0.0526 -0.1690 -0.3015 0.0553 0.1252 -0.1274 0.5180 -0.1428 0.3546 -0.1804 293. (0.00009) RY*( 9) C 11 s( 4.05%)p 8.65( 35.06%)d15.02( 60.88%) 294. (0.00007) RY*(10) C 11 s( 5.00%)p10.10( 50.52%)d 8.89( 44.47%) 295. (0.00005) RY*(11) C 11 s( 0.51%)p66.24( 33.77%)d99.99( 65.72%) 296. (0.00003) RY*(12) C 11 s( 2.63%)p33.36( 87.59%)d 3.73( 9.79%) 297. (0.00002) RY*(13) C 11 s( 6.35%)p 3.73( 23.70%)d11.01( 69.95%) 298. (0.00003) RY*(14) C 11 s( 2.29%)p24.86( 57.04%)d17.72( 40.66%) 299. (0.00003) RY*(15) C 11 s( 3.88%)p 7.21( 27.95%)d17.57( 68.17%) 300. (0.00002) RY*(16) C 11 s( 1.71%)p46.10( 78.81%)d11.39( 19.48%) 301. (0.00000) RY*(17) C 11 s( 85.85%)p 0.13( 11.28%)d 0.03( 2.87%) 302. (0.00000) RY*(18) C 11 s( 1.00%)p 8.34( 8.35%)d90.45( 90.64%) 303. (0.00000) RY*(19) C 11 s( 91.05%)p 0.05( 4.94%)d 0.04( 4.01%) 304. (0.00000) RY*(20) C 11 s( 0.16%)p99.99( 95.14%)d29.53( 4.70%) 305. (0.00000) RY*(21) C 11 s( 1.86%)p 8.24( 15.31%)d44.58( 82.83%) 306. (0.00000) RY*(22) C 11 s( 1.43%)p 1.32( 1.89%)d67.65( 96.68%) 307. (0.00099) RY*( 1) H 12 s( 99.00%)p 0.01( 1.00%) 0.0024 0.9950 0.0058 0.0826 -0.0460 0.0328 308. (0.00033) RY*( 2) H 12 s( 91.93%)p 0.09( 8.07%) 0.0028 -0.0235 0.9585 0.0225 -0.2434 0.1447 309. (0.00020) RY*( 3) H 12 s( 1.54%)p63.83( 98.46%) 0.0010 0.0013 0.1242 0.3271 -0.0372 -0.9360 310. (0.00006) RY*( 4) H 12 s( 6.32%)p14.82( 93.68%) 311. (0.00005) RY*( 5) H 12 s( 1.23%)p80.02( 98.77%) 312. (0.00044) RY*( 1) H 13 s( 99.28%)p 0.01( 0.72%) -0.0028 0.9964 -0.0086 0.0383 0.0727 0.0208 313. (0.00020) RY*( 2) H 13 s( 1.17%)p84.32( 98.83%) 0.0002 0.0160 0.1071 0.1845 -0.0247 -0.9765 314. (0.00017) RY*( 3) H 13 s( 90.84%)p 0.10( 9.16%) 0.0050 0.0301 0.9526 -0.1140 -0.2655 0.0901 315. (0.00005) RY*( 4) H 13 s( 2.77%)p35.04( 97.23%) 316. (0.00003) RY*( 5) H 13 s( 5.98%)p15.74( 94.02%) 317. (0.00031) RY*( 1) H 14 s( 95.98%)p 0.04( 4.02%) -0.0045 0.9787 -0.0437 0.1913 0.0331 0.0500 318. (0.00018) RY*( 2) H 14 s( 3.63%)p26.59( 96.37%) 0.0008 0.0311 0.1878 0.1377 0.0040 -0.9720 319. (0.00017) RY*( 3) H 14 s( 90.21%)p 0.11( 9.79%) 0.0041 0.0895 0.9455 -0.2717 -0.0500 0.1469 320. (0.00005) RY*( 4) H 14 s( 0.31%)p99.99( 99.69%) 321. (0.00004) RY*( 5) H 14 s( 9.91%)p 9.09( 90.09%) 322. (0.00044) RY*( 1) H 15 s( 99.43%)p 0.01( 0.57%) -0.0026 0.9971 -0.0080 0.0550 -0.0447 0.0265 323. (0.00021) RY*( 2) H 15 s( 12.54%)p 6.98( 87.46%) 0.0019 0.0246 0.3532 0.1117 0.0730 -0.9257 324. (0.00017) RY*( 3) H 15 s( 79.15%)p 0.26( 20.85%) 0.0047 0.0207 0.8894 -0.2270 0.2196 0.3298 325. (0.00005) RY*( 4) H 15 s( 2.53%)p38.55( 97.47%) 326. (0.00003) RY*( 5) H 15 s( 6.40%)p14.62( 93.60%) 327. (0.00132) RY*( 1) H 16 s( 98.54%)p 0.01( 1.46%) -0.0025 0.9927 -0.0006 -0.0893 -0.0478 -0.0661 328. (0.00028) RY*( 2) H 16 s( 88.57%)p 0.13( 11.43%) 0.0038 0.0030 0.9411 -0.0201 0.3003 -0.1540 329. (0.00022) RY*( 3) H 16 s( 1.68%)p58.35( 98.32%) 0.0000 0.0589 0.1157 -0.1349 0.1273 0.9740 330. (0.00005) RY*( 4) H 16 s( 10.14%)p 8.87( 89.86%) 331. (0.00005) RY*( 5) H 16 s( 1.10%)p90.26( 98.90%) 332. (0.00793) RY*( 1) C 17 s( 2.60%)p35.44( 92.22%)d 1.99( 5.17%) -0.0000 -0.0057 0.1612 -0.0024 -0.0007 0.0124 -0.7039 -0.0870 -0.0187 -0.0174 0.6164 0.0331 0.0235 -0.0036 0.1873 -0.0350 0.0222 -0.0553 -0.0966 0.0295 -0.1298 0.0462 -0.0195 0.0044 -0.0334 0.0418 -0.1274 333. (0.00543) RY*( 2) C 17 s( 0.08%)p99.99( 95.78%)d54.47( 4.14%) -0.0000 -0.0028 0.0270 0.0013 -0.0048 0.0073 -0.6199 0.0410 0.0164 0.0064 -0.5484 0.0650 -0.0054 -0.0035 -0.5145 0.0357 0.0203 -0.0134 0.0412 0.0017 -0.0155 -0.0349 0.0981 0.0560 -0.1551 0.0024 0.0354 334. (0.00150) RY*( 3) C 17 s( 24.42%)p 2.04( 49.69%)d 1.06( 25.89%) -0.0000 0.0003 0.4934 -0.0214 -0.0157 0.0018 0.0559 -0.4399 -0.0064 -0.0087 -0.1208 0.4652 -0.0303 0.0060 0.1620 0.1875 -0.0823 -0.3001 0.1541 -0.2287 0.0848 0.0396 -0.0994 0.1186 -0.0630 -0.1098 0.2099 335. (0.00132) RY*( 4) C 17 s( 0.79%)p99.99( 84.90%)d18.12( 14.31%) -0.0000 -0.0036 0.0886 0.0047 -0.0041 -0.0004 -0.1297 0.3680 -0.0931 -0.0002 -0.4052 0.1529 0.0003 0.0109 0.6674 -0.2155 -0.0923 0.0844 -0.0583 0.1399 -0.0537 0.0200 0.0085 0.2685 -0.1073 0.0772 -0.1417 336. (0.00104) RY*( 5) C 17 s( 10.77%)p 7.31( 78.79%)d 0.97( 10.43%) -0.0000 0.0016 0.3270 0.0256 0.0107 0.0007 0.0988 -0.3812 -0.0145 0.0021 -0.0692 -0.1539 0.0230 -0.0009 -0.1750 -0.7554 0.0483 0.1651 -0.1213 0.0150 -0.0223 0.1002 -0.0888 0.0891 0.0271 0.1019 -0.1570 337. (0.00082) RY*( 6) C 17 s( 7.61%)p 5.88( 44.74%)d 6.26( 47.65%) -0.0000 -0.0032 0.2753 -0.0039 -0.0160 0.0017 0.0994 0.4233 0.0592 0.0064 0.1092 0.3472 0.0224 -0.0069 -0.2490 0.1125 0.2172 0.2334 0.0012 -0.2020 0.0307 0.5001 -0.0591 0.0695 0.2101 0.1666 -0.2235 338. (0.00068) RY*( 7) C 17 s( 21.26%)p 1.67( 35.54%)d 2.03( 43.20%) 0.0000 -0.0024 0.4610 0.0079 0.0065 -0.0079 0.0113 -0.0312 0.0311 -0.0044 -0.2103 -0.3729 0.0484 0.0019 0.0960 0.3785 0.1226 -0.0198 -0.2158 0.2359 -0.0855 -0.0558 -0.2588 -0.3816 0.0481 0.3061 -0.1018 339. (0.00059) RY*( 8) C 17 s( 13.24%)p 2.03( 26.83%)d 4.53( 59.93%) 0.0000 -0.0085 0.3632 0.0060 0.0175 -0.0003 0.2172 0.1809 -0.1216 0.0025 0.1924 -0.1778 0.0880 -0.0039 -0.2361 0.1353 -0.1523 -0.0861 0.0431 0.3052 -0.3052 -0.0577 0.2878 0.4592 -0.3136 -0.0848 0.0355 340. (0.00048) RY*( 9) C 17 s( 1.37%)p 3.17( 4.33%)d69.01( 94.31%) -0.0000 -0.0072 0.1161 0.0033 0.0109 0.0026 -0.0537 -0.0738 0.0344 0.0006 -0.0696 -0.1375 -0.0319 -0.0042 0.0779 0.0361 -0.0399 0.0133 0.2862 0.3410 0.2504 0.3547 0.1947 -0.2184 0.0886 -0.6008 -0.3189 341. (0.00030) RY*(10) C 17 s( 14.14%)p 2.33( 32.92%)d 3.74( 52.93%) -0.0000 0.0095 0.3615 0.0949 0.0405 0.0049 -0.0259 0.4090 0.2292 -0.0057 0.0456 -0.1787 -0.2059 -0.0049 0.0070 -0.1790 -0.0098 -0.0184 -0.0901 -0.4302 0.0563 -0.3676 0.0393 -0.1704 0.0378 -0.3896 0.1175 342. (0.00021) RY*(11) C 17 s( 1.45%)p18.00( 26.12%)d49.89( 72.43%) -0.0000 0.0198 0.0637 0.1002 0.0053 0.0058 -0.0072 -0.2215 -0.2039 0.0025 -0.0482 -0.0104 -0.0404 0.0102 0.0924 0.1802 -0.3540 0.5569 -0.0311 -0.3186 -0.1858 0.0121 0.4731 -0.2017 -0.0147 0.0902 -0.0642 343. (0.00019) RY*(12) C 17 s( 1.05%)p33.25( 34.81%)d61.26( 64.14%) 0.0000 0.0182 0.0962 -0.0134 0.0264 -0.0070 0.0593 -0.0365 -0.0407 0.0042 0.0743 0.4875 0.0548 -0.0078 -0.0715 -0.0105 0.3002 0.3093 0.0090 0.3774 0.0787 -0.5865 0.1021 -0.1202 0.0710 -0.0652 -0.1373 344. (0.00011) RY*(13) C 17 s( 0.08%)p99.99( 30.89%)d99.99( 69.03%) -0.0000 -0.0090 -0.0136 0.0224 0.0042 0.0075 0.0706 0.1614 -0.2200 -0.0017 -0.0245 0.3020 -0.1136 0.0003 -0.1028 -0.2446 -0.2330 -0.3980 -0.0457 0.1537 -0.4773 0.0937 0.0889 -0.4900 0.1434 0.0118 0.0291 345. (0.00009) RY*(14) C 17 s( 2.54%)p10.22( 25.92%)d28.22( 71.55%) 346. (0.00005) RY*(15) C 17 s( 3.61%)p21.87( 79.05%)d 4.80( 17.34%) 347. (0.00006) RY*(16) C 17 s( 0.28%)p99.99( 44.10%)d99.99( 55.62%) 348. (0.00004) RY*(17) C 17 s( 0.15%)p93.99( 13.83%)d99.99( 86.02%) 349. (0.00001) RY*(18) C 17 s( 0.10%)p42.57( 4.39%)d99.99( 95.51%) 350. (0.00001) RY*(19) C 17 s( 0.13%)p63.28( 8.49%)d99.99( 91.37%) 351. (0.00000) RY*(20) C 17 s( 96.24%)p 0.02( 1.86%)d 0.02( 1.90%) 352. (0.00001) RY*(21) C 17 s( 0.01%)p 1.00( 83.68%)d 0.19( 16.32%) 353. (0.00000) RY*(22) C 17 s( 98.20%)p 0.01( 1.20%)d 0.01( 0.59%) 354. (0.00589) RY*( 1) C 18 s( 0.42%)p99.99( 90.99%)d20.39( 8.59%) 0.0000 -0.0152 0.0623 0.0061 0.0081 -0.0010 0.0930 0.0342 -0.0035 0.0172 -0.4945 -0.0202 -0.0166 0.0234 -0.8081 0.0254 -0.0180 0.0407 -0.1228 -0.0211 0.0532 0.0303 -0.1505 -0.0341 0.0995 0.0427 -0.1715 355. (0.00204) RY*( 2) C 18 s( 0.24%)p99.99( 94.83%)d20.77( 4.93%) 0.0000 0.0192 0.0391 0.0219 -0.0009 0.0246 0.7572 -0.0518 -0.1071 -0.0141 -0.4919 0.0298 0.0825 0.0078 0.3302 -0.0354 0.0052 -0.1255 0.0502 0.0421 -0.1052 -0.0335 0.0813 0.0586 -0.0581 -0.0573 0.0197 356. (0.00124) RY*( 3) C 18 s( 0.12%)p99.99( 83.87%)d99.99( 16.01%) 0.0000 0.0001 0.0336 -0.0066 -0.0056 0.0030 -0.5231 -0.1164 -0.0395 0.0103 -0.6098 -0.2175 -0.0450 -0.0035 0.3241 0.1531 -0.0157 -0.1311 -0.0019 -0.0993 0.1173 -0.1779 -0.0326 -0.1326 -0.1690 0.2004 -0.0143 357. (0.00070) RY*( 4) C 18 s( 52.85%)p 0.11( 5.61%)d 0.79( 41.54%) 0.0000 -0.0061 0.7255 0.0417 -0.0204 -0.0057 0.0354 0.0463 0.0014 0.0070 0.0571 0.0106 -0.0755 0.0068 0.1874 -0.0212 -0.0893 0.1357 -0.0515 -0.0847 -0.0200 0.3699 -0.1835 0.0152 0.1498 0.3466 -0.2709 358. (0.00052) RY*( 5) C 18 s( 0.26%)p73.74( 19.09%)d99.99( 80.65%) 0.0000 0.0000 0.0434 0.0166 0.0206 -0.0098 -0.1958 0.2375 -0.0447 -0.0037 -0.1851 0.2247 -0.0287 0.0055 0.0060 -0.0871 0.0289 -0.0017 0.2256 -0.3409 0.0227 0.0349 0.2436 0.7260 0.1842 -0.1266 0.0362 359. (0.00047) RY*( 6) C 18 s( 10.35%)p 3.00( 31.06%)d 5.66( 58.58%) 0.0000 -0.0043 0.3217 0.0045 -0.0057 -0.0042 -0.0885 -0.2808 0.3564 0.0112 -0.0175 0.1229 -0.2177 0.0077 -0.1389 -0.0721 0.0973 -0.0617 -0.0143 0.3022 -0.4657 -0.2434 0.3580 0.1327 -0.2594 0.0326 -0.0128 360. (0.00027) RY*( 7) C 18 s( 14.49%)p 1.41( 20.50%)d 4.49( 65.00%) 0.0000 -0.0207 0.3474 0.1541 -0.0067 -0.0018 -0.0029 0.1728 -0.0583 0.0128 0.1290 -0.2314 0.1092 0.0119 -0.1333 0.2623 0.0528 -0.6422 0.2902 0.1936 0.1347 -0.0143 -0.1314 0.0656 -0.0724 -0.2295 0.1346 361. (0.00020) RY*( 8) C 18 s( 15.36%)p 1.74( 26.73%)d 3.77( 57.91%) 0.0000 0.0087 0.3503 -0.1727 0.0325 -0.0109 -0.0612 -0.1256 -0.1114 0.0149 -0.0458 0.2503 -0.0417 -0.0020 -0.0415 -0.1876 -0.3627 0.0322 -0.0211 -0.3126 0.0864 -0.0386 0.0860 -0.3468 -0.0959 -0.5102 0.2717 362. (0.00012) RY*( 9) C 18 s( 4.39%)p13.79( 60.58%)d 7.97( 35.02%) 0.0000 0.0043 0.0866 0.1892 -0.0249 0.0086 -0.0797 0.4285 0.3633 -0.0014 -0.2153 0.3697 0.0772 0.0000 0.1206 0.1379 0.2475 0.2821 0.0168 0.3270 0.1226 0.0386 -0.0736 -0.2057 0.1070 -0.1439 0.2588 363. (0.00007) RY*(10) C 18 s( 7.23%)p 7.23( 52.32%)d 5.59( 40.44%) 364. (0.00003) RY*(11) C 18 s( 6.12%)p 2.82( 17.23%)d12.53( 76.65%) 365. (0.00003) RY*(12) C 18 s( 1.25%)p47.63( 59.75%)d31.09( 39.00%) 366. (0.00003) RY*(13) C 18 s( 2.64%)p18.88( 49.76%)d18.06( 47.61%) 367. (0.00001) RY*(14) C 18 s( 0.46%)p45.51( 20.71%)d99.99( 78.83%) 368. (0.00001) RY*(15) C 18 s( 10.44%)p 6.33( 66.03%)d 2.25( 23.53%) 369. (0.00001) RY*(16) C 18 s( 74.02%)p 0.30( 21.87%)d 0.06( 4.11%) 370. (0.00000) RY*(17) C 18 s( 91.15%)p 0.07( 6.81%)d 0.02( 2.04%) 371. (0.00001) RY*(18) C 18 s( 0.32%)p96.61( 30.60%)d99.99( 69.08%) 372. (0.00001) RY*(19) C 18 s( 5.71%)p12.71( 72.54%)d 3.81( 21.75%) 373. (0.00001) RY*(20) C 18 s( 0.25%)p95.77( 24.35%)d99.99( 75.40%) 374. (0.00001) RY*(21) C 18 s( 1.90%)p17.30( 32.96%)d34.20( 65.14%) 375. (0.00001) RY*(22) C 18 s( 0.15%)p76.94( 11.92%)d99.99( 87.92%) 376. (0.00636) RY*( 1) C 19 s( 0.09%)p99.99( 90.42%)d99.99( 9.49%) -0.0000 0.0229 -0.0133 0.0092 -0.0096 -0.0281 0.6858 0.0504 0.0361 0.0089 -0.1728 -0.0223 -0.0244 -0.0210 0.6306 0.0089 0.0109 -0.0365 0.0407 -0.0390 0.2000 0.0719 -0.1802 -0.0277 0.1092 0.0029 -0.0053 377. (0.00219) RY*( 2) C 19 s( 0.49%)p99.99( 99.32%)d 0.39( 0.19%) 0.0000 0.0015 -0.0329 0.0613 0.0080 0.0171 0.3823 0.0300 -0.0742 -0.0293 -0.6473 -0.0764 0.1407 -0.0304 -0.6065 -0.0830 0.1387 -0.0052 0.0100 -0.0068 0.0199 0.0204 -0.0092 -0.0037 0.0143 0.0222 0.0107 378. (0.00086) RY*( 3) C 19 s( 0.07%)p99.99( 82.79%)d99.99( 17.14%) -0.0000 0.0001 0.0188 -0.0172 0.0070 -0.0030 0.4768 -0.1698 0.0477 -0.0030 0.6047 -0.2550 0.0559 0.0014 -0.3452 0.1216 -0.0405 0.1307 -0.0517 -0.0281 -0.0393 0.1650 -0.0758 0.2819 -0.0508 -0.1473 0.1121 379. (0.00065) RY*( 4) C 19 s( 51.91%)p 0.10( 4.93%)d 0.83( 43.15%) -0.0000 0.0058 0.7146 -0.0901 0.0189 -0.0071 -0.1046 -0.0487 0.1087 -0.0004 0.0033 0.0454 -0.0239 -0.0058 -0.1001 0.0473 0.0960 0.0507 -0.0373 -0.3835 0.2912 0.2954 -0.1777 -0.2479 0.1185 -0.0281 -0.0222 380. (0.00046) RY*( 5) C 19 s( 0.39%)p92.09( 35.56%)d99.99( 64.05%) 0.0000 -0.0040 -0.0116 0.0608 -0.0035 0.0011 0.0422 -0.1956 -0.1401 -0.0007 0.0282 0.2980 0.2530 -0.0016 0.0380 0.2905 0.2377 0.1302 -0.3860 0.1254 -0.2773 0.1550 -0.1913 -0.0059 0.0499 0.2473 -0.5075 381. (0.00030) RY*( 6) C 19 s( 0.35%)p 2.86( 1.01%)d99.99( 98.63%) 0.0000 -0.0008 0.0550 0.0229 -0.0002 0.0015 -0.0124 -0.0345 -0.0273 0.0027 0.0001 -0.0023 -0.0634 -0.0012 0.0076 0.0295 0.0556 -0.2139 0.0114 -0.4247 -0.2807 -0.2325 -0.0723 0.3819 0.4571 0.4592 0.2373 382. (0.00013) RY*( 7) C 19 s( 26.85%)p 0.84( 22.50%)d 1.89( 50.65%) 0.0000 -0.0124 0.4847 0.1514 -0.1023 -0.0065 0.1701 -0.2445 0.1668 -0.0014 -0.0122 0.2936 -0.0573 -0.0094 0.0421 -0.0909 0.0932 -0.3039 0.2464 0.3496 -0.3357 -0.0298 0.2312 0.0992 -0.2146 -0.0061 0.0910 383. (0.00013) RY*( 8) C 19 s( 17.15%)p 0.43( 7.31%)d 4.40( 75.54%) -0.0000 0.0236 0.3428 -0.2311 0.0019 -0.0205 0.0534 0.1223 0.0867 0.0054 -0.0956 -0.1105 -0.1043 -0.0191 0.0509 0.0722 0.0830 0.4631 -0.2711 0.1605 0.0242 -0.6148 0.0843 0.2109 -0.0127 -0.0902 -0.0562 384. (0.00006) RY*( 9) C 19 s( 9.84%)p 7.47( 73.50%)d 1.69( 16.66%) 385. (0.00004) RY*(10) C 19 s( 29.11%)p 1.36( 39.46%)d 1.08( 31.43%) 386. (0.00004) RY*(11) C 19 s( 7.01%)p 2.65( 18.56%)d10.62( 74.43%) 387. (0.00001) RY*(12) C 19 s( 2.52%)p 5.64( 14.19%)d33.11( 83.30%) 388. (0.00001) RY*(13) C 19 s( 48.53%)p 0.88( 42.82%)d 0.18( 8.65%) 389. (0.00002) RY*(14) C 19 s( 9.24%)p 5.94( 54.84%)d 3.89( 35.92%) 390. (0.00001) RY*(15) C 19 s( 1.40%)p50.80( 70.91%)d19.84( 27.69%) 391. (0.00001) RY*(16) C 19 s( 3.67%)p 5.83( 21.38%)d20.44( 74.95%) 392. (0.00001) RY*(17) C 19 s( 0.40%)p99.99( 76.04%)d59.23( 23.56%) 393. (0.00000) RY*(18) C 19 s( 2.30%)p 5.10( 11.73%)d37.35( 85.97%) 394. (0.00000) RY*(19) C 19 s( 83.17%)p 0.12( 10.35%)d 0.08( 6.48%) 395. (0.00001) RY*(20) C 19 s( 1.52%)p13.39( 20.34%)d51.43( 78.14%) 396. (0.00001) RY*(21) C 19 s( 2.88%)p16.58( 47.81%)d17.10( 49.30%) 397. (0.00000) RY*(22) C 19 s( 1.25%)p43.47( 54.38%)d35.47( 44.37%) 398. (0.00610) RY*( 1) C 20 s( 0.68%)p99.99( 89.69%)d14.15( 9.63%) 0.0000 -0.0214 0.0645 -0.0467 -0.0015 0.0237 -0.6535 -0.0481 -0.0248 -0.0234 0.6370 0.0558 0.0228 -0.0089 0.2351 0.0312 0.0060 0.0106 0.1322 -0.0669 0.1825 -0.0297 0.0027 -0.0188 0.0331 -0.0633 0.1861 399. (0.00207) RY*( 2) C 20 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) -0.0000 -0.0001 0.0031 -0.0030 0.0010 0.0212 0.4284 0.0133 -0.1130 0.0067 0.1203 0.0071 -0.0361 0.0406 0.8607 0.0064 -0.2070 0.0054 -0.0069 -0.0146 0.0125 0.0170 -0.0172 -0.0184 0.0121 0.0126 -0.0097 400. (0.00068) RY*( 3) C 20 s( 1.06%)p73.29( 77.93%)d19.75( 21.00%) -0.0000 0.0014 0.1006 -0.0224 0.0038 0.0017 -0.4802 0.1537 -0.0694 0.0043 -0.5796 0.2102 -0.1101 -0.0028 0.3102 -0.1707 0.0516 0.0214 -0.0409 0.2022 -0.0761 -0.0249 0.0049 -0.3672 0.1553 -0.0281 -0.0297 401. (0.00061) RY*( 4) C 20 s( 38.43%)p 0.13( 5.07%)d 1.47( 56.50%) -0.0000 0.0070 0.6171 -0.0485 0.0340 -0.0037 -0.0266 -0.0003 0.0884 0.0029 0.1771 -0.0507 -0.0630 0.0015 -0.0163 0.0414 -0.0480 0.3911 -0.3156 0.2698 -0.2040 -0.0695 0.0677 0.0933 -0.0402 0.3356 -0.2561 402. (0.00056) RY*( 5) C 20 s( 0.02%)p99.99( 44.69%)d99.99( 55.28%) 0.0000 0.0000 -0.0051 0.0145 -0.0027 0.0001 -0.0093 0.2625 0.1130 -0.0000 -0.0594 0.0842 0.0352 -0.0004 0.1011 0.5513 0.1979 -0.0610 0.1509 0.1744 -0.3201 -0.2057 0.4275 0.1233 -0.2698 -0.1260 0.2540 403. (0.00038) RY*( 6) C 20 s( 0.28%)p 2.05( 0.58%)d99.99( 99.14%) 0.0000 -0.0022 0.0166 0.0475 0.0170 -0.0051 -0.0168 -0.0492 0.0186 -0.0077 -0.0076 -0.0315 0.0137 0.0037 0.0080 0.0364 -0.0056 -0.3742 -0.2048 -0.2004 -0.1927 -0.4467 -0.3236 -0.1616 -0.0672 0.5265 0.3463 404. (0.00013) RY*( 7) C 20 s( 34.42%)p 0.12( 4.07%)d 1.79( 61.51%) -0.0000 0.0204 0.4971 -0.3100 -0.0243 -0.0226 0.0998 0.0956 0.0280 0.0218 -0.0862 -0.0999 -0.0146 0.0083 -0.0384 -0.0266 0.0006 0.0010 -0.0832 -0.5533 0.0673 -0.2266 0.0540 -0.1373 0.0146 -0.4628 0.1000 405. (0.00009) RY*( 8) C 20 s( 32.54%)p 1.08( 35.27%)d 0.99( 32.18%) 406. (0.00004) RY*( 9) C 20 s( 0.08%)p99.99( 53.63%)d99.99( 46.30%) 407. (0.00003) RY*(10) C 20 s( 5.63%)p 2.87( 16.15%)d13.89( 78.22%) 408. (0.00003) RY*(11) C 20 s( 22.40%)p 1.56( 34.96%)d 1.90( 42.63%) 409. (0.00002) RY*(12) C 20 s( 29.63%)p 0.69( 20.35%)d 1.69( 50.02%) 410. (0.00001) RY*(13) C 20 s( 1.76%)p51.02( 89.67%)d 4.88( 8.57%) 411. (0.00000) RY*(14) C 20 s( 1.76%)p 2.45( 4.33%)d53.30( 93.91%) 412. (0.00000) RY*(15) C 20 s( 11.49%)p 7.61( 87.41%)d 0.10( 1.10%) 413. (0.00001) RY*(16) C 20 s( 0.45%)p99.99( 46.53%)d99.99( 53.02%) 414. (0.00000) RY*(17) C 20 s( 2.87%)p25.85( 74.25%)d 7.96( 22.87%) 415. (0.00000) RY*(18) C 20 s( 1.23%)p10.87( 13.42%)d69.14( 85.35%) 416. (0.00000) RY*(19) C 20 s( 0.17%)p99.99( 21.50%)d99.99( 78.33%) 417. (0.00000) RY*(20) C 20 s( 0.42%)p14.83( 6.20%)d99.99( 93.38%) 418. (0.00001) RY*(21) C 20 s( 26.02%)p 2.80( 72.94%)d 0.04( 1.04%) 419. (0.00000) RY*(22) C 20 s( 88.77%)p 0.02( 1.70%)d 0.11( 9.52%) 420. (0.00621) RY*( 1) C 21 s( 0.12%)p99.99( 90.68%)d76.50( 9.20%) -0.0000 0.0226 -0.0048 0.0258 -0.0012 -0.0010 -0.0789 -0.0292 0.0261 0.0170 -0.4109 0.0357 -0.0341 0.0320 -0.8515 0.0220 -0.0300 -0.0676 0.1533 0.0165 -0.0382 -0.0003 0.1298 0.0282 -0.0849 -0.0406 0.1889 421. (0.00217) RY*( 2) C 21 s( 0.35%)p99.99( 99.43%)d 0.62( 0.22%) 0.0000 0.0018 -0.0142 0.0572 0.0063 0.0375 0.7853 -0.1212 -0.1655 -0.0224 -0.5259 0.0744 0.1023 0.0111 0.1932 -0.0420 -0.0432 -0.0196 0.0175 0.0181 0.0159 -0.0126 0.0058 0.0076 -0.0101 -0.0030 0.0237 422. (0.00080) RY*( 3) C 21 s( 0.04%)p99.99( 82.87%)d99.99( 17.08%) -0.0000 0.0003 0.0127 0.0160 -0.0048 -0.0029 0.4839 0.2030 0.0192 -0.0047 0.6080 0.2254 0.0547 0.0029 -0.3360 -0.1182 -0.0509 -0.1128 0.0377 -0.1523 0.0350 -0.1970 0.0930 0.1185 -0.0620 0.2389 -0.0993 423. (0.00067) RY*( 4) C 21 s( 50.32%)p 0.10( 5.23%)d 0.88( 44.45%) -0.0000 0.0055 0.7053 -0.0699 0.0282 0.0007 0.0150 0.0009 0.0192 0.0040 0.0628 -0.0724 -0.0850 0.0083 0.1261 -0.0737 -0.1175 -0.1352 0.1075 0.0586 -0.0259 -0.3019 0.2424 0.1736 -0.0539 -0.3897 0.2753 424. (0.00040) RY*( 5) C 21 s( 3.31%)p10.78( 35.62%)d18.48( 61.08%) 0.0000 -0.0042 0.1644 0.0744 0.0219 0.0027 -0.0395 0.3235 -0.3538 0.0001 -0.0612 -0.2550 0.2049 0.0062 -0.0641 0.0245 -0.0964 0.0487 -0.2680 0.2440 -0.5483 0.0324 0.1380 0.0723 -0.1638 0.1308 -0.3273 425. (0.00030) RY*( 6) C 21 s( 0.22%)p10.58( 2.29%)d99.99( 97.49%) 0.0000 -0.0012 0.0414 0.0200 -0.0069 0.0032 -0.0409 0.0056 0.0726 0.0057 -0.0306 -0.0076 0.0795 -0.0037 0.0302 0.0505 -0.0714 -0.3499 -0.1199 0.1823 0.1029 -0.3470 -0.1869 -0.6413 -0.4404 0.1659 0.0786 426. (0.00013) RY*( 7) C 21 s( 20.21%)p 0.15( 3.12%)d 3.79( 76.67%) -0.0000 0.0193 0.4280 -0.1101 0.0804 0.0043 0.0124 -0.0993 0.0299 0.0137 -0.0525 0.0625 -0.0397 0.0270 -0.0690 -0.0240 -0.0760 0.6092 -0.1781 -0.3372 0.0565 0.0909 0.0916 -0.3573 0.0081 0.3198 0.0167 427. (0.00010) RY*( 8) C 21 s( 16.09%)p 2.46( 39.55%)d 2.76( 44.36%) 428. (0.00005) RY*( 9) C 21 s( 9.78%)p 6.50( 63.59%)d 2.72( 26.63%) 429. (0.00004) RY*(10) C 21 s( 6.82%)p 4.51( 30.75%)d 9.16( 62.43%) 430. (0.00003) RY*(11) C 21 s( 3.34%)p19.23( 64.27%)d 9.69( 32.39%) 431. (0.00004) RY*(12) C 21 s( 53.54%)p 0.48( 25.92%)d 0.38( 20.55%) 432. (0.00001) RY*(13) C 21 s( 4.57%)p 7.41( 33.85%)d13.48( 61.58%) 433. (0.00001) RY*(14) C 21 s( 0.43%)p33.90( 14.58%)d99.99( 84.99%) 434. (0.00001) RY*(15) C 21 s( 7.98%)p 0.63( 5.06%)d10.89( 86.96%) 435. (0.00000) RY*(16) C 21 s( 0.30%)p99.99( 92.31%)d24.89( 7.40%) 436. (0.00001) RY*(17) C 21 s( 0.72%)p74.32( 53.21%)d64.35( 46.07%) 437. (0.00001) RY*(18) C 21 s( 6.74%)p 2.59( 17.45%)d11.24( 75.81%) 438. (0.00001) RY*(19) C 21 s( 32.61%)p 1.47( 48.04%)d 0.59( 19.35%) 439. (0.00000) RY*(20) C 21 s( 79.60%)p 0.05( 4.33%)d 0.20( 16.07%) 440. (0.00001) RY*(21) C 21 s( 2.98%)p28.41( 84.70%)d 4.13( 12.32%) 441. (0.00000) RY*(22) C 21 s( 0.07%)p47.53( 3.33%)d99.99( 96.60%) 442. (0.00570) RY*( 1) C 22 s( 0.83%)p99.99( 91.11%)d 9.67( 8.06%) 0.0000 -0.0149 0.0855 0.0282 0.0019 -0.0270 0.7246 -0.0006 0.0188 0.0072 -0.3269 -0.0370 -0.0055 -0.0095 0.5225 -0.0584 0.0115 0.0204 -0.0138 0.0104 -0.1681 -0.0586 0.1759 0.0250 -0.1190 -0.0342 0.0362 443. (0.00211) RY*( 2) C 22 s( 0.68%)p99.99( 94.12%)d 7.62( 5.20%) 0.0000 0.0177 0.0796 0.0104 -0.0081 0.0052 0.2385 -0.0293 -0.0642 -0.0218 -0.6533 0.0004 0.0686 -0.0176 -0.6631 0.0702 0.0487 -0.0757 -0.0071 -0.0428 0.0585 0.1415 -0.0994 -0.0290 -0.0031 -0.0024 -0.1008 444. (0.00148) RY*( 3) C 22 s( 2.43%)p33.91( 82.56%)d 6.16( 15.00%) -0.0000 -0.0066 0.1559 -0.0029 -0.0022 -0.0066 -0.5402 -0.1828 -0.0150 -0.0050 -0.5106 -0.2643 -0.0731 0.0045 0.3761 0.1501 0.0143 0.0599 0.0077 0.1596 0.0821 0.1464 0.0240 -0.0183 -0.2011 -0.2171 -0.0654 445. (0.00076) RY*( 4) C 22 s( 53.38%)p 0.14( 7.31%)d 0.74( 39.31%) 0.0000 -0.0061 0.7304 -0.0087 -0.0164 -0.0123 -0.0325 0.0457 0.0879 0.0037 0.1414 0.0225 -0.0328 0.0010 -0.1994 0.0123 0.0227 -0.0443 0.0139 0.4018 -0.2715 -0.2492 0.1480 0.2115 -0.1568 0.0420 -0.0279 446. (0.00051) RY*( 5) C 22 s( 4.47%)p 7.51( 33.62%)d13.84( 61.91%) 0.0000 -0.0052 0.2105 -0.0194 -0.0043 -0.0092 -0.0164 0.0174 0.1453 0.0037 -0.0786 0.3226 -0.2613 -0.0021 0.1829 0.1568 -0.2790 0.1510 -0.2820 -0.1279 -0.0353 0.2221 -0.3395 0.1459 0.1988 0.3977 -0.3401 447. (0.00046) RY*( 6) C 22 s( 3.10%)p 6.96( 21.59%)d24.25( 75.30%) 0.0000 0.0024 0.1730 -0.0241 0.0230 -0.0096 0.2127 -0.2125 0.1055 0.0045 0.2365 -0.0317 -0.0392 0.0013 -0.0206 0.2087 -0.1088 -0.0119 -0.0142 0.1901 0.3067 0.0498 -0.0079 -0.7076 -0.0631 -0.1404 -0.3091 448. (0.00029) RY*( 7) C 22 s( 22.19%)p 0.33( 7.34%)d 3.18( 70.47%) 0.0000 -0.0148 0.4691 0.0330 0.0223 -0.0232 -0.0137 0.0911 0.0029 0.0126 0.0687 0.0230 0.0266 -0.0013 0.1345 -0.1685 0.1083 -0.5017 0.2524 -0.4680 0.1954 0.2931 -0.1110 -0.0235 0.0797 -0.1050 0.1267 449. (0.00021) RY*( 8) C 22 s( 5.23%)p 4.37( 22.88%)d13.74( 71.89%) 0.0000 0.0215 0.1578 -0.1460 0.0752 -0.0051 0.0435 -0.2108 0.0981 0.0064 0.0199 0.1933 -0.0473 0.0103 -0.0334 0.2857 0.2235 0.3131 -0.1927 -0.3824 0.1755 -0.3522 -0.0117 0.1804 0.1333 -0.4741 0.0864 450. (0.00013) RY*( 9) C 22 s( 6.44%)p 7.47( 48.11%)d 7.06( 45.45%) 0.0000 0.0030 0.1034 0.2315 0.0118 -0.0071 0.1983 -0.2580 -0.0447 -0.0070 0.2575 -0.4889 -0.1429 -0.0042 -0.1405 -0.1319 -0.1009 0.3660 -0.0660 -0.0532 0.1436 0.3803 -0.1260 0.2910 -0.1830 -0.0377 0.1122 451. (0.00006) RY*(10) C 22 s( 5.15%)p 9.57( 49.30%)d 8.84( 45.55%) 452. (0.00005) RY*(11) C 22 s( 0.12%)p99.99( 29.59%)d99.99( 70.29%) 453. (0.00004) RY*(12) C 22 s( 1.30%)p38.90( 50.54%)d37.06( 48.16%) 454. (0.00005) RY*(13) C 22 s( 9.02%)p 5.41( 48.80%)d 4.68( 42.18%) 455. (0.00003) RY*(14) C 22 s( 4.33%)p 6.53( 28.25%)d15.58( 67.42%) 456. (0.00002) RY*(15) C 22 s( 4.27%)p16.97( 72.43%)d 5.46( 23.31%) 457. (0.00001) RY*(16) C 22 s( 7.02%)p10.92( 76.59%)d 2.34( 16.40%) 458. (0.00000) RY*(17) C 22 s( 90.79%)p 0.08( 7.47%)d 0.02( 1.74%) 459. (0.00001) RY*(18) C 22 s( 1.06%)p 8.16( 8.66%)d85.10( 90.28%) 460. (0.00000) RY*(19) C 22 s( 76.41%)p 0.23( 17.76%)d 0.08( 5.83%) 461. (0.00001) RY*(20) C 22 s( 0.57%)p11.05( 6.32%)d99.99( 93.11%) 462. (0.00001) RY*(21) C 22 s( 0.69%)p99.99( 93.40%)d 8.61( 5.91%) 463. (0.00000) RY*(22) C 22 s( 0.63%)p 3.88( 2.44%)d99.99( 96.94%) 464. (0.00095) RY*( 1) H 23 s( 98.62%)p 0.01( 1.38%) 0.0025 0.9931 0.0060 -0.1075 0.0331 -0.0336 465. (0.00031) RY*( 2) H 23 s( 93.16%)p 0.07( 6.84%) 0.0025 -0.0213 0.9650 -0.0423 0.0762 -0.2466 466. (0.00020) RY*( 3) H 23 s( 1.50%)p65.78( 98.50%) 0.0002 -0.0361 0.1169 -0.6456 -0.6578 0.3681 467. (0.00005) RY*( 4) H 23 s( 5.77%)p16.33( 94.23%) 468. (0.00004) RY*( 5) H 23 s( 0.98%)p99.99( 99.02%) 469. (0.00045) RY*( 1) H 24 s( 99.46%)p 0.01( 0.54%) -0.0025 0.9973 -0.0052 -0.0136 0.0429 0.0577 470. (0.00020) RY*( 2) H 24 s( 0.73%)p99.99( 99.27%) 0.0005 0.0018 0.0853 0.5637 0.7083 -0.4163 471. (0.00017) RY*( 3) H 24 s( 93.09%)p 0.07( 6.91%) 0.0042 0.0223 0.9646 -0.0680 -0.1719 -0.1869 472. (0.00005) RY*( 4) H 24 s( 0.38%)p99.99( 99.62%) 473. (0.00004) RY*( 5) H 24 s( 6.39%)p14.66( 93.61%) 474. (0.00032) RY*( 1) H 25 s( 96.97%)p 0.03( 3.03%) -0.0041 0.9840 -0.0387 -0.1292 0.1089 0.0416 475. (0.00019) RY*( 2) H 25 s( 2.63%)p37.07( 97.37%) 0.0008 0.0252 0.1601 0.5790 0.6779 -0.4231 476. (0.00017) RY*( 3) H 25 s( 90.26%)p 0.11( 9.74%) 0.0044 0.0818 0.9465 0.0903 -0.2986 0.0082 477. (0.00004) RY*( 4) H 25 s( 9.58%)p 9.44( 90.42%) 478. (0.00005) RY*( 5) H 25 s( 0.61%)p99.99( 99.39%) 479. (0.00041) RY*( 1) H 26 s( 99.03%)p 0.01( 0.97%) -0.0029 0.9950 -0.0168 -0.0700 0.0458 -0.0523 480. (0.00021) RY*( 2) H 26 s( 9.67%)p 9.34( 90.33%) 0.0016 0.0273 0.3098 -0.4719 -0.6965 0.4422 481. (0.00019) RY*( 3) H 26 s( 79.73%)p 0.25( 20.27%) 0.0054 0.0388 0.8921 0.3917 0.1973 0.1014 482. (0.00004) RY*( 4) H 26 s( 4.18%)p22.95( 95.82%) 483. (0.00004) RY*( 5) H 26 s( 7.43%)p12.46( 92.57%) 484. (0.00068) RY*( 1) H 27 s( 98.20%)p 0.02( 1.80%) -0.0014 0.9909 0.0073 0.0563 -0.1093 0.0539 485. (0.00022) RY*( 2) H 27 s( 7.44%)p12.44( 92.56%) 0.0010 -0.0785 0.2612 -0.4699 -0.7415 0.3936 486. (0.00018) RY*( 3) H 27 s( 85.12%)p 0.17( 14.88%) 0.0045 -0.0067 0.9226 0.2873 0.2171 0.1382 487. (0.00006) RY*( 4) H 27 s( 6.47%)p14.47( 93.53%) 488. (0.00005) RY*( 5) H 27 s( 2.81%)p34.54( 97.19%) 489. (0.00086) RY*( 1) H 28 s( 97.58%)p 0.02( 2.42%) -0.0041 0.9878 0.0077 -0.0368 0.0136 -0.1505 490. (0.00025) RY*( 2) H 28 s( 63.37%)p 0.58( 36.63%) -0.0027 -0.0397 0.7950 0.3302 -0.3807 -0.3351 491. (0.00014) RY*( 3) H 28 s( 0.82%)p99.99( 99.18%) -0.0008 0.0367 0.0830 0.7182 0.6774 0.1307 492. (0.00008) RY*( 4) H 28 s( 35.39%)p 1.83( 64.61%) 493. (0.00004) RY*( 5) H 28 s( 2.86%)p33.95( 97.14%) 494. (0.00083) RY*( 1) H 29 s( 97.14%)p 0.03( 2.86%) -0.0041 0.9856 0.0064 0.1202 -0.0787 -0.0891 495. (0.00024) RY*( 2) H 29 s( 68.42%)p 0.46( 31.58%) -0.0014 -0.0426 0.8261 0.0405 0.1917 -0.5267 496. (0.00010) RY*( 3) H 29 s( 2.28%)p42.95( 97.72%) 497. (0.00009) RY*( 4) H 29 s( 28.69%)p 2.48( 71.31%) 498. (0.00005) RY*( 5) H 29 s( 3.49%)p27.65( 96.51%) 499. (0.00086) RY*( 1) H 30 s( 96.96%)p 0.03( 3.04%) -0.0036 0.9847 0.0021 -0.1030 0.0824 -0.1140 500. (0.00015) RY*( 2) H 30 s( 11.41%)p 7.76( 88.59%) -0.0037 0.0450 0.3348 -0.5209 -0.6943 0.3639 501. (0.00012) RY*( 3) H 30 s( 87.81%)p 0.14( 12.19%) -0.0005 -0.0361 0.9364 0.0925 0.2923 -0.1671 502. (0.00011) RY*( 4) H 30 s( 0.62%)p99.99( 99.38%) -0.0013 0.0755 0.0215 0.0740 0.4296 0.8965 503. (0.00004) RY*( 5) H 30 s( 3.22%)p30.04( 96.78%) 504. (0.00064) RY*( 1) H 31 s( 95.92%)p 0.04( 4.08%) -0.0044 0.9793 0.0055 -0.0407 -0.1513 -0.1276 505. (0.00017) RY*( 2) H 31 s( 74.89%)p 0.34( 25.11%) -0.0016 -0.0243 0.8650 -0.4894 -0.0662 0.0853 506. (0.00013) RY*( 3) H 31 s( 4.17%)p23.00( 95.83%) -0.0023 -0.0495 0.1980 0.1450 0.3936 -0.8845 507. (0.00008) RY*( 4) H 31 s( 21.11%)p 3.74( 78.89%) 508. (0.00003) RY*( 5) H 31 s( 3.95%)p24.33( 96.05%) 509. (0.00536) RY*( 1) O 32 s( 3.08%)p31.16( 95.85%)d 0.35( 1.08%) -0.0000 0.0026 0.1748 -0.0141 -0.0007 0.0038 0.2271 -0.0152 -0.0006 -0.0061 0.5260 -0.0096 -0.0025 0.0242 -0.7929 -0.0178 0.0133 0.0029 -0.0497 -0.0023 0.0379 -0.0144 0.0119 -0.0020 0.0093 0.0375 0.0706 510. (0.00093) RY*( 2) O 32 s( 9.63%)p 9.24( 89.05%)d 0.14( 1.32%) -0.0000 -0.0027 0.3091 0.0280 -0.0003 0.0070 0.4254 -0.0221 -0.0136 -0.0139 -0.7769 -0.0173 -0.0282 -0.0057 -0.3221 -0.0040 -0.0102 0.0335 -0.0191 0.0210 -0.0202 -0.0324 0.0500 0.0082 -0.0575 -0.0405 0.0474 511. (0.00086) RY*( 3) O 32 s( 19.39%)p 4.10( 79.53%)d 0.06( 1.08%) 0.0000 -0.0063 0.4334 -0.0774 -0.0027 -0.0121 -0.8239 -0.0850 -0.0422 -0.0006 -0.1748 -0.0549 -0.0288 -0.0032 -0.2466 -0.1079 -0.0199 0.0614 -0.0375 -0.0448 0.0327 0.0276 -0.0204 0.0149 0.0301 -0.0125 0.0113 512. (0.00027) RY*( 4) O 32 s( 34.31%)p 0.75( 25.69%)d 1.17( 40.00%) -0.0000 0.0039 0.4644 -0.3569 -0.0018 0.0007 0.1919 0.2459 -0.0109 -0.0065 0.1890 -0.1504 0.0119 0.0344 0.2941 -0.1057 0.0461 0.2072 -0.0855 -0.3231 0.0740 -0.0995 0.0238 -0.0094 0.0052 -0.4576 0.1409 513. (0.00015) RY*( 5) O 32 s( 14.59%)p 3.52( 51.40%)d 2.33( 34.01%) -0.0000 0.0021 -0.1164 0.3637 -0.0044 -0.0008 0.0122 -0.6466 0.0634 -0.0066 0.0262 0.1855 -0.0158 0.0318 -0.0052 -0.2353 0.0028 0.2497 -0.0048 -0.2581 -0.0103 -0.2334 -0.0173 -0.0645 -0.0234 -0.3883 0.0279 514. (0.00013) RY*( 6) O 32 s( 20.98%)p 2.05( 42.95%)d 1.72( 36.06%) 0.0000 0.0033 0.4580 0.0065 -0.0025 0.0038 0.1307 -0.5023 -0.0799 0.0068 0.1588 -0.0680 -0.0877 -0.0048 0.2330 0.1842 -0.1669 -0.4966 0.1105 0.2540 -0.0202 0.1848 0.0036 0.0264 -0.0081 -0.0412 0.0170 515. (0.00008) RY*( 7) O 32 s( 12.14%)p 1.14( 13.78%)d 6.10( 74.09%) 516. (0.00006) RY*( 8) O 32 s( 10.64%)p 6.82( 72.54%)d 1.58( 16.83%) 517. (0.00005) RY*( 9) O 32 s( 12.14%)p 0.48( 5.77%)d 6.76( 82.09%) 518. (0.00004) RY*(10) O 32 s( 8.34%)p 4.20( 35.03%)d 6.79( 56.63%) 519. (0.00002) RY*(11) O 32 s( 46.81%)p 0.63( 29.54%)d 0.51( 23.65%) 520. (0.00000) RY*(12) O 32 s( 0.23%)p99.99( 92.86%)d29.62( 6.90%) 521. (0.00001) RY*(13) O 32 s( 1.60%)p34.45( 55.10%)d27.08( 43.31%) 522. (0.00000) RY*(14) O 32 s( 1.35%)p 1.17( 1.57%)d72.12( 97.08%) 523. (0.00000) RY*(15) O 32 s( 1.99%)p48.63( 96.82%)d 0.59( 1.18%) 524. (0.00000) RY*(16) O 32 s( 0.14%)p49.84( 6.82%)d99.99( 93.04%) 525. (0.00001) RY*(17) O 32 s( 0.07%)p38.75( 2.65%)d99.99( 97.28%) 526. (0.00000) RY*(18) O 32 s( 0.22%)p 5.66( 1.27%)d99.99( 98.51%) 527. (0.00000) RY*(19) O 32 s( 99.84%)p 0.00( 0.10%)d 0.00( 0.06%) 528. (0.00001) RY*(20) O 32 s( 1.28%)p 1.41( 1.81%)d75.68( 96.91%) 529. (0.00001) RY*(21) O 32 s( 0.60%)p99.99( 93.95%)d 9.02( 5.44%) 530. (0.00000) RY*(22) O 32 s( 0.69%)p10.28( 7.11%)d99.99( 92.20%) 531. (0.00108) RY*( 1) H 33 s( 97.10%)p 0.03( 2.90%) -0.0029 0.9854 -0.0028 -0.0456 -0.1068 0.1246 532. (0.00014) RY*( 2) H 33 s( 56.09%)p 0.78( 43.91%) 0.0061 0.0122 0.7488 -0.5627 -0.0673 -0.3433 533. (0.00013) RY*( 3) H 33 s( 9.92%)p 9.08( 90.08%) 0.0022 -0.0117 0.3148 0.6397 -0.6614 -0.2327 534. (0.00008) RY*( 4) H 33 s( 15.18%)p 5.59( 84.82%) 535. (0.00002) RY*( 5) H 33 s( 21.73%)p 3.60( 78.27%) 536. (0.00066) RY*( 1) H 34 s( 91.37%)p 0.09( 8.63%) -0.0039 0.9559 0.0025 0.0004 -0.2859 0.0673 537. (0.00012) RY*( 2) H 34 s( 20.24%)p 3.94( 79.76%) -0.0003 -0.0404 0.4480 -0.8535 -0.1780 -0.1937 538. (0.00012) RY*( 3) H 34 s( 12.47%)p 7.02( 87.53%) 0.0025 -0.1136 0.3343 0.0051 -0.1601 0.9218 539. (0.00007) RY*( 4) H 34 s( 68.08%)p 0.47( 31.92%) 540. (0.00002) RY*( 5) H 34 s( 7.87%)p11.71( 92.13%) 541. (0.00063) RY*( 1) H 35 s( 94.45%)p 0.06( 5.55%) -0.0039 0.9718 -0.0002 -0.2306 -0.0341 0.0343 542. (0.00012) RY*( 2) H 35 s( 21.24%)p 3.71( 78.76%) -0.0006 -0.0408 0.4591 -0.0431 -0.8863 -0.0125 543. (0.00011) RY*( 3) H 35 s( 0.75%)p99.99( 99.25%) 0.0000 0.0859 -0.0125 0.2187 -0.0074 -0.9719 544. (0.00007) RY*( 4) H 35 s( 77.53%)p 0.29( 22.47%) 545. (0.00003) RY*( 5) H 35 s( 6.05%)p15.53( 93.95%) 546. (0.04431) BD*( 1) C 1 - C 2 ( 50.31%) 0.7093* C 1 s( 28.03%)p 2.56( 71.81%)d 0.01( 0.16%) 0.0003 0.5293 0.0121 -0.0043 -0.0000 -0.4579 0.0084 0.0073 0.0000 -0.6311 0.0099 0.0101 -0.0004 0.3312 -0.0011 -0.0081 -0.0005 0.0266 0.0000 -0.0164 0.0009 -0.0213 0.0008 -0.0083 -0.0001 -0.0119 0.0014 ( 49.69%) -0.7049* C 2 s( 36.13%)p 1.77( 63.84%)d 0.00( 0.03%) -0.0000 0.6009 0.0117 -0.0001 0.0007 0.4298 0.0133 -0.0043 -0.0019 0.5792 0.0116 -0.0025 -0.0030 -0.3432 0.0093 -0.0038 0.0037 0.0094 -0.0009 -0.0091 0.0019 -0.0093 0.0013 -0.0036 0.0009 -0.0070 0.0009 547. (0.00409) BD*( 1) C 1 - H 33 ( 38.00%) 0.6164* C 1 s( 25.13%)p 2.98( 74.79%)d 0.00( 0.08%) -0.0001 0.5013 -0.0039 0.0023 0.0004 -0.0684 -0.0101 0.0034 -0.0001 0.0170 -0.0113 0.0034 -0.0004 -0.8617 -0.0069 -0.0057 -0.0000 0.0040 -0.0024 0.0080 0.0005 0.0034 -0.0002 -0.0006 0.0006 0.0251 0.0069 ( 62.00%) -0.7874* H 33 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0005 0.0020 -0.0001 0.0156 548. (0.00483) BD*( 1) C 1 - H 34 ( 38.41%) 0.6198* C 1 s( 23.11%)p 3.32( 76.77%)d 0.01( 0.12%) 0.0002 -0.4807 0.0035 -0.0013 0.0002 0.2763 0.0097 -0.0009 0.0013 -0.7686 0.0077 -0.0037 0.0005 -0.3166 -0.0139 -0.0003 -0.0009 0.0152 0.0032 0.0154 -0.0038 -0.0233 -0.0001 0.0100 0.0048 0.0057 0.0021 ( 61.59%) -0.7848* H 34 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0003 -0.0002 -0.0038 0.0135 0.0052 549. (0.00493) BD*( 1) C 1 - H 35 ( 38.66%) 0.6217* C 1 s( 23.70%)p 3.22( 76.19%)d 0.00( 0.11%) 0.0002 -0.4868 0.0025 -0.0016 0.0001 -0.8410 0.0031 -0.0036 0.0003 0.0903 0.0121 -0.0019 0.0017 -0.2145 -0.0134 0.0013 -0.0005 0.0105 -0.0001 -0.0214 0.0013 0.0075 -0.0033 -0.0179 -0.0062 0.0119 0.0013 ( 61.34%) -0.7832* H 35 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0002 0.0149 -0.0002 0.0033 550. (0.06246) BD*( 1) C 2 - C 3 ( 51.83%) 0.7199* C 2 s( 34.01%)p 1.94( 65.95%)d 0.00( 0.04%) 0.0002 0.5829 0.0160 0.0019 0.0005 0.0681 -0.0131 -0.0001 0.0010 -0.1891 -0.0150 0.0039 0.0037 0.7865 0.0085 -0.0078 -0.0046 -0.0061 -0.0012 0.0011 -0.0011 -0.0075 0.0021 -0.0007 0.0002 0.0178 -0.0024 ( 48.17%) -0.6941* C 3 s( 26.48%)p 2.77( 73.38%)d 0.01( 0.14%) 0.0002 0.5145 0.0000 -0.0039 0.0002 -0.1100 -0.0106 -0.0005 -0.0019 0.2122 -0.0113 -0.0024 -0.0012 -0.8224 0.0033 0.0071 0.0010 -0.0008 -0.0022 0.0109 -0.0024 -0.0133 0.0005 0.0021 -0.0025 0.0333 -0.0010 551. (0.01655) BD*( 1) C 2 - O 32 ( 66.31%) 0.8143* C 2 s( 29.89%)p 2.34( 69.98%)d 0.00( 0.12%) 0.0001 0.5449 -0.0449 -0.0023 -0.0026 -0.5524 0.0350 0.0029 -0.0014 -0.4268 0.0233 -0.0000 0.0001 -0.4568 0.0459 0.0048 -0.0036 0.0180 -0.0086 0.0198 -0.0064 0.0184 -0.0011 0.0048 -0.0007 -0.0051 -0.0028 ( 33.69%) -0.5805* O 32 s( 42.98%)p 1.32( 56.53%)d 0.01( 0.49%) 0.0000 0.6556 -0.0016 0.0010 -0.0004 0.4810 -0.0108 0.0011 -0.0010 0.4194 -0.0133 -0.0007 -0.0007 0.3971 -0.0000 0.0052 -0.0015 0.0399 0.0025 0.0431 0.0019 0.0365 0.0017 0.0083 0.0002 -0.0036 -0.0008 552. (0.10593) BD*( 2) C 2 - O 32 ( 69.53%) 0.8338* C 2 s( 0.01%)p 1.00( 99.83%)d 0.00( 0.17%) -0.0001 0.0064 -0.0027 -0.0018 -0.0006 0.7087 0.0147 0.0059 0.0094 -0.6665 -0.0131 -0.0010 -0.0070 -0.2262 -0.0038 0.0023 -0.0025 0.0027 0.0010 -0.0070 0.0006 0.0187 0.0020 -0.0341 -0.0063 0.0066 0.0002 ( 30.47%) -0.5520* O 32 s( 0.02%)p99.99( 99.58%)d17.15( 0.40%) 0.0000 0.0147 -0.0033 -0.0023 0.0000 0.7192 -0.0158 0.0013 -0.0010 -0.6636 0.0107 -0.0008 0.0016 -0.1945 0.0044 -0.0017 0.0006 -0.0038 0.0002 0.0195 -0.0002 -0.0323 0.0005 0.0487 0.0003 -0.0130 -0.0001 553. (0.01249) BD*( 1) C 3 - C 4 ( 50.93%) 0.7137* C 3 s( 28.05%)p 2.56( 71.86%)d 0.00( 0.08%) 0.0002 0.5295 0.0128 -0.0034 0.0008 -0.6310 0.0004 0.0055 -0.0018 -0.4852 -0.0077 0.0064 -0.0001 0.2901 -0.0280 0.0021 0.0014 0.0243 -0.0012 -0.0047 -0.0045 -0.0057 -0.0018 0.0076 -0.0007 -0.0093 -0.0019 ( 49.07%) -0.7005* C 4 s( 27.68%)p 2.61( 72.25%)d 0.00( 0.07%) 0.0000 0.5260 0.0116 -0.0011 0.0006 0.6521 -0.0054 -0.0028 0.0006 0.4646 -0.0238 -0.0002 -0.0000 -0.2834 -0.0204 0.0046 -0.0004 0.0156 0.0016 -0.0176 0.0020 -0.0086 -0.0021 0.0086 0.0006 -0.0017 -0.0037 554. (0.01277) BD*( 1) C 3 - H 30 ( 38.24%) 0.6184* C 3 s( 22.29%)p 3.48( 77.60%)d 0.00( 0.11%) 0.0002 -0.4721 0.0058 -0.0014 0.0008 -0.7643 0.0023 -0.0056 -0.0009 0.4300 0.0110 -0.0012 0.0009 -0.0817 0.0113 -0.0006 -0.0010 0.0259 0.0013 0.0033 -0.0046 -0.0030 0.0015 -0.0136 -0.0016 0.0141 0.0027 ( 61.76%) -0.7859* H 30 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 -0.0002 0.0146 -0.0057 0.0002 555. (0.00964) BD*( 1) C 3 - H 31 ( 38.12%) 0.6174* C 3 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0002 -0.4809 0.0028 -0.0056 0.0000 -0.0627 0.0091 -0.0023 0.0018 -0.7300 -0.0110 -0.0054 0.0010 -0.4803 0.0026 -0.0044 -0.0006 -0.0010 -0.0008 -0.0015 -0.0014 -0.0194 -0.0055 0.0204 0.0008 0.0033 0.0002 ( 61.88%) -0.7867* H 31 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0011 -0.0001 0.0029 0.0134 0.0091 556. (0.02540) BD*( 1) C 4 - C 5 ( 50.17%) 0.7083* C 4 s( 29.14%)p 2.43( 70.71%)d 0.01( 0.15%) 0.0003 0.5397 0.0078 0.0007 0.0004 -0.2073 0.0123 0.0010 0.0021 -0.6326 0.0058 0.0035 0.0037 -0.5135 -0.0078 0.0027 0.0013 0.0125 -0.0011 0.0083 0.0020 0.0312 -0.0008 -0.0174 -0.0004 0.0033 -0.0006 ( 49.83%) -0.7059* C 5 s( 31.74%)p 2.15( 68.22%)d 0.00( 0.04%) -0.0001 0.5634 -0.0006 -0.0033 -0.0013 0.2169 0.0168 -0.0015 -0.0004 0.6493 0.0109 -0.0044 0.0003 0.4616 -0.0081 -0.0019 0.0018 0.0018 0.0060 0.0071 0.0002 0.0141 0.0033 -0.0040 -0.0073 -0.0007 0.0027 557. (0.01314) BD*( 1) C 4 - H 28 ( 37.66%) 0.6137* C 4 s( 20.50%)p 3.87( 79.38%)d 0.01( 0.11%) 0.0003 -0.4527 0.0073 0.0002 0.0006 -0.2182 -0.0142 -0.0012 -0.0012 0.3329 0.0145 0.0025 0.0014 -0.7968 0.0050 -0.0011 -0.0010 0.0080 0.0004 -0.0131 0.0005 0.0246 0.0004 0.0075 -0.0020 -0.0148 -0.0052 ( 62.34%) -0.7896* H 28 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0018 -0.0002 0.0012 -0.0051 0.0149 558. (0.01342) BD*( 1) C 4 - H 29 ( 38.29%) 0.6188* C 4 s( 22.64%)p 3.41( 77.27%)d 0.00( 0.10%) -0.0002 0.4757 -0.0099 0.0006 -0.0002 -0.6945 -0.0121 -0.0028 -0.0012 0.5205 0.0060 0.0021 0.0022 0.1378 -0.0156 -0.0010 -0.0010 -0.0214 -0.0057 -0.0019 -0.0036 -0.0010 0.0028 0.0149 -0.0006 -0.0159 0.0006 ( 61.71%) -0.7856* H 29 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0016 0.0003 0.0132 -0.0073 -0.0039 559. (0.03013) BD*( 1) C 5 - C 6 ( 50.96%) 0.7139* C 5 s( 34.55%)p 1.89( 65.38%)d 0.00( 0.07%) 0.0000 0.5878 -0.0010 0.0034 0.0008 -0.7738 -0.0020 0.0005 -0.0009 -0.1013 -0.0071 -0.0009 -0.0014 -0.2113 -0.0070 0.0040 -0.0004 0.0080 0.0027 0.0061 0.0044 0.0096 -0.0066 0.0160 0.0072 -0.0119 0.0008 ( 49.04%) -0.7003* C 6 s( 33.37%)p 1.99( 66.54%)d 0.00( 0.09%) 0.0001 0.5776 0.0062 -0.0015 0.0007 0.7876 0.0152 -0.0045 -0.0006 0.1316 -0.0047 -0.0008 -0.0008 0.1658 0.0035 -0.0014 0.0005 0.0053 0.0044 0.0116 0.0018 0.0028 -0.0006 0.0160 0.0100 -0.0178 0.0019 560. (0.03124) BD*( 1) C 5 - C 17 ( 51.02%) 0.7143* C 5 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 0.0012 0.0033 0.0007 0.5657 -0.0013 -0.0030 -0.0000 -0.5531 -0.0043 0.0029 -0.0006 -0.1947 -0.0014 0.0036 -0.0017 -0.0153 -0.0088 -0.0020 -0.0068 0.0109 -0.0028 -0.0022 -0.0004 -0.0148 0.0016 ( 48.98%) -0.6999* C 17 s( 32.98%)p 2.03( 66.94%)d 0.00( 0.08%) 0.0001 0.5743 0.0035 -0.0014 0.0009 -0.5627 -0.0145 0.0007 0.0004 0.5589 0.0093 -0.0017 -0.0010 0.2001 0.0017 -0.0011 -0.0003 -0.0224 -0.0069 -0.0016 -0.0070 0.0120 -0.0005 0.0021 -0.0020 -0.0070 -0.0065 561. (0.02655) BD*( 1) C 6 - C 7 ( 48.08%) 0.6934* C 6 s( 33.30%)p 2.00( 66.64%)d 0.00( 0.06%) 0.0000 -0.5771 0.0016 -0.0006 0.0003 0.5157 0.0087 0.0055 0.0009 -0.6297 0.0031 -0.0039 -0.0008 0.0610 -0.0046 0.0004 0.0009 0.0120 0.0118 -0.0056 0.0021 -0.0011 0.0028 0.0035 0.0029 0.0173 -0.0008 ( 51.92%) -0.7206* C 7 s( 34.64%)p 1.88( 65.27%)d 0.00( 0.09%) -0.0001 -0.5886 -0.0012 0.0009 -0.0005 -0.5294 0.0143 0.0003 -0.0001 0.5993 0.0095 -0.0051 0.0023 -0.1135 0.0004 0.0015 0.0001 0.0160 0.0104 -0.0065 0.0013 0.0013 0.0025 0.0078 0.0013 0.0210 -0.0022 562. (0.02687) BD*( 1) C 6 - C 11 ( 48.15%) 0.6939* C 6 s( 33.17%)p 2.01( 66.77%)d 0.00( 0.07%) 0.0001 -0.5759 0.0032 -0.0007 0.0004 0.2656 0.0042 0.0055 0.0006 0.7595 -0.0004 0.0036 0.0013 0.1423 0.0052 -0.0005 -0.0005 -0.0068 -0.0072 -0.0034 0.0015 -0.0023 -0.0019 0.0103 0.0099 0.0180 -0.0011 ( 51.85%) -0.7200* C 11 s( 34.56%)p 1.89( 65.35%)d 0.00( 0.09%) -0.0001 -0.5878 -0.0006 0.0007 -0.0010 -0.3192 0.0138 0.0000 0.0007 -0.7425 -0.0026 0.0047 -0.0021 -0.0065 0.0056 -0.0006 0.0005 -0.0083 -0.0073 -0.0041 0.0021 -0.0024 -0.0011 0.0166 0.0068 0.0214 -0.0024 563. (0.41071) BD*( 2) C 6 - C 11 ( 44.47%) 0.6668* C 6 s( 0.05%)p99.99( 99.94%)d 0.29( 0.01%) 0.0002 -0.0222 0.0004 0.0001 0.0003 0.2054 -0.0012 -0.0040 0.0005 0.0939 -0.0130 0.0023 -0.0003 -0.9737 0.0083 0.0022 -0.0003 -0.0014 0.0010 -0.0011 0.0019 0.0098 0.0045 0.0003 -0.0002 -0.0034 0.0023 ( 55.53%) -0.7452* C 11 s( 0.06%)p99.99( 99.89%)d 0.63( 0.04%) -0.0002 -0.0248 -0.0055 0.0000 -0.0003 0.1776 0.0041 -0.0009 0.0004 -0.0480 -0.0018 0.0005 -0.0003 -0.9824 0.0022 -0.0020 -0.0029 0.0029 0.0007 0.0013 -0.0001 -0.0197 -0.0025 0.0009 -0.0000 0.0011 -0.0002 564. (0.01414) BD*( 1) C 7 - C 8 ( 49.53%) 0.7038* C 7 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) -0.0000 -0.6032 -0.0205 -0.0001 0.0002 0.7696 -0.0192 -0.0037 0.0025 0.1179 0.0370 -0.0055 0.0015 0.1635 -0.0023 -0.0006 0.0007 -0.0111 -0.0021 -0.0108 -0.0011 -0.0032 -0.0001 -0.0130 -0.0098 0.0197 -0.0028 ( 50.47%) -0.7104* C 8 s( 35.82%)p 1.79( 64.06%)d 0.00( 0.12%) -0.0001 -0.5984 0.0106 -0.0008 -0.0006 -0.7679 0.0072 -0.0099 -0.0032 -0.1552 0.0430 0.0026 0.0021 -0.1578 0.0017 -0.0022 -0.0007 0.0002 -0.0055 -0.0126 0.0001 -0.0005 -0.0008 -0.0192 -0.0080 0.0226 -0.0045 565. (0.23789) BD*( 2) C 7 - C 8 ( 51.70%) 0.7190* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0078 -0.0037 0.0000 -0.0002 -0.2039 0.0020 -0.0008 0.0002 0.0126 0.0028 0.0001 0.0010 0.9785 0.0085 0.0138 0.0028 0.0032 -0.0002 -0.0114 -0.0060 -0.0134 0.0001 0.0024 0.0015 -0.0038 -0.0030 ( 48.30%) -0.6950* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0027 0.0018 -0.0008 0.0003 -0.2034 -0.0013 0.0012 -0.0010 0.0013 0.0008 0.0004 -0.0006 0.9788 0.0109 -0.0103 0.0016 0.0027 -0.0007 0.0161 0.0030 -0.0104 0.0012 -0.0031 -0.0008 0.0068 0.0005 566. (0.01342) BD*( 1) C 7 - H 16 ( 38.98%) 0.6243* C 7 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.07%) 0.0004 -0.5362 0.0178 -0.0005 0.0002 -0.2894 -0.0141 0.0014 0.0008 -0.7908 -0.0052 0.0026 0.0047 -0.0457 -0.0071 0.0001 -0.0003 -0.0131 -0.0048 -0.0035 0.0028 -0.0016 0.0000 0.0132 0.0064 0.0151 -0.0013 ( 61.02%) -0.7812* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 -0.0010 0.0050 0.0157 -0.0011 567. (0.01572) BD*( 1) C 8 - C 9 ( 49.80%) 0.7057* C 8 s( 35.08%)p 1.85( 64.81%)d 0.00( 0.11%) -0.0001 -0.5922 0.0116 0.0022 0.0004 0.2983 -0.0439 -0.0002 -0.0018 0.7437 -0.0009 0.0103 0.0015 0.0626 -0.0092 0.0002 -0.0003 -0.0077 -0.0070 -0.0049 0.0028 -0.0018 -0.0015 0.0186 0.0052 0.0236 -0.0045 ( 50.20%) -0.7085* C 9 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) -0.0000 -0.5950 0.0098 0.0009 -0.0001 -0.2515 -0.0323 0.0075 -0.0013 -0.7591 0.0291 0.0089 0.0009 -0.0567 -0.0061 0.0014 -0.0004 -0.0164 -0.0046 -0.0060 0.0029 -0.0038 -0.0009 0.0111 0.0081 0.0232 -0.0038 568. (0.01357) BD*( 1) C 8 - H 15 ( 38.50%) 0.6205* C 8 s( 28.96%)p 2.45( 70.99%)d 0.00( 0.04%) 0.0004 -0.5379 -0.0181 -0.0013 0.0002 0.5264 0.0111 -0.0027 -0.0013 -0.6481 -0.0139 0.0026 0.0021 0.1117 0.0021 -0.0011 -0.0003 0.0151 0.0092 -0.0022 -0.0005 0.0031 0.0020 0.0052 0.0007 0.0083 0.0019 ( 61.50%) -0.7842* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0008 -0.0124 0.0159 -0.0027 569. (0.01560) BD*( 1) C 9 - C 10 ( 50.24%) 0.7088* C 9 s( 35.63%)p 1.80( 64.26%)d 0.00( 0.11%) 0.0000 0.5968 -0.0099 -0.0012 0.0000 0.4822 0.0213 -0.0098 0.0012 -0.6335 0.0382 0.0059 0.0010 0.0816 0.0043 -0.0020 0.0001 -0.0195 -0.0087 0.0082 -0.0022 -0.0035 -0.0017 0.0011 -0.0034 -0.0229 0.0039 ( 49.76%) -0.7054* C 10 s( 35.25%)p 1.83( 64.64%)d 0.00( 0.11%) 0.0001 0.5936 -0.0120 -0.0024 -0.0004 -0.5186 0.0424 -0.0032 0.0011 0.6036 0.0133 0.0102 0.0021 -0.1048 0.0076 -0.0007 -0.0000 -0.0170 -0.0088 0.0058 -0.0014 -0.0034 -0.0016 -0.0100 0.0001 -0.0235 0.0050 570. (0.28155) BD*( 2) C 9 - C 10 ( 53.58%) 0.7320* C 9 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0024 -0.0002 -0.0003 -0.0000 -0.1867 -0.0018 -0.0026 -0.0004 -0.0133 0.0008 0.0001 -0.0001 0.9819 0.0110 0.0115 0.0029 0.0003 0.0009 0.0210 0.0007 -0.0036 -0.0047 -0.0041 -0.0003 0.0070 0.0002 ( 46.42%) -0.6813* C 10 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0039 -0.0003 0.0003 -0.0001 -0.1915 -0.0023 0.0024 -0.0002 0.0020 -0.0005 -0.0002 -0.0000 0.9811 0.0120 -0.0118 0.0009 -0.0037 0.0001 0.0040 -0.0031 0.0203 0.0013 -0.0013 0.0007 0.0010 -0.0010 571. (0.01259) BD*( 1) C 9 - H 14 ( 38.64%) 0.6216* C 9 s( 28.82%)p 2.47( 71.13%)d 0.00( 0.05%) -0.0004 0.5366 0.0161 0.0019 -0.0001 -0.8166 -0.0181 -0.0052 0.0007 -0.1374 -0.0031 -0.0009 0.0001 -0.1584 -0.0035 -0.0012 0.0001 0.0058 0.0028 0.0058 0.0025 0.0009 0.0006 0.0168 0.0081 -0.0070 -0.0023 ( 61.36%) -0.7833* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0008 0.0194 0.0033 0.0038 572. (0.01437) BD*( 1) C 10 - C 11 ( 50.46%) 0.7104* C 10 s( 35.63%)p 1.80( 64.25%)d 0.00( 0.12%) 0.0001 0.5968 -0.0109 0.0008 0.0006 0.7788 -0.0209 0.0091 0.0021 0.1081 0.0380 0.0059 0.0031 0.1494 -0.0039 0.0015 0.0006 0.0123 0.0005 0.0107 0.0001 0.0029 -0.0002 0.0152 0.0094 -0.0231 0.0048 ( 49.54%) -0.7038* C 11 s( 36.27%)p 1.75( 63.64%)d 0.00( 0.09%) 0.0000 0.6019 0.0217 -0.0003 -0.0001 -0.7693 0.0062 0.0046 -0.0023 -0.1447 0.0417 -0.0032 0.0008 -0.1474 0.0022 0.0019 -0.0006 -0.0003 0.0046 0.0090 0.0012 0.0001 0.0008 0.0180 0.0083 -0.0201 0.0031 573. (0.01373) BD*( 1) C 10 - H 13 ( 38.46%) 0.6202* C 10 s( 28.99%)p 2.45( 70.97%)d 0.00( 0.04%) -0.0004 0.5381 0.0186 0.0016 -0.0002 -0.2911 -0.0057 0.0018 0.0005 -0.7883 -0.0169 0.0030 0.0026 -0.0574 -0.0013 0.0008 0.0001 0.0089 0.0068 0.0001 -0.0006 0.0011 0.0012 -0.0133 -0.0061 -0.0088 -0.0020 ( 61.54%) -0.7845* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0068 0.0192 0.0011 574. (0.01312) BD*( 1) C 11 - H 12 ( 38.64%) 0.6216* C 11 s( 28.98%)p 2.45( 70.95%)d 0.00( 0.07%) -0.0004 0.5381 -0.0183 0.0007 -0.0006 0.5219 0.0173 -0.0019 -0.0023 -0.6512 0.0012 0.0013 0.0037 0.1128 0.0013 0.0003 -0.0004 -0.0180 -0.0074 0.0059 -0.0009 -0.0056 -0.0016 -0.0024 -0.0023 -0.0144 0.0018 ( 61.36%) -0.7833* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0009 0.0011 -0.0097 0.0133 -0.0027 575. (0.02709) BD*( 1) C 17 - C 18 ( 48.28%) 0.6948* C 17 s( 33.44%)p 1.99( 66.49%)d 0.00( 0.06%) 0.0001 -0.5783 -0.0005 -0.0004 0.0007 -0.6276 -0.0049 -0.0079 -0.0007 0.1418 -0.0013 0.0049 0.0013 -0.5007 0.0090 -0.0014 -0.0015 0.0099 -0.0020 -0.0167 -0.0090 -0.0052 0.0069 -0.0067 -0.0064 -0.0039 -0.0002 ( 51.72%) -0.7192* C 18 s( 34.91%)p 1.86( 64.99%)d 0.00( 0.10%) -0.0001 -0.5908 -0.0009 0.0023 -0.0007 0.6027 -0.0103 -0.0019 -0.0001 -0.2105 0.0110 0.0011 0.0015 0.4918 0.0103 -0.0048 0.0021 0.0118 -0.0021 -0.0230 -0.0058 -0.0048 0.0086 -0.0101 -0.0038 -0.0077 0.0017 576. (0.02658) BD*( 1) C 17 - C 22 ( 48.11%) 0.6936* C 17 s( 33.43%)p 1.99( 66.50%)d 0.00( 0.07%) 0.0001 -0.5782 0.0023 -0.0009 0.0002 0.0837 -0.0011 -0.0034 -0.0004 0.4329 0.0087 0.0034 0.0002 0.6859 -0.0056 0.0033 0.0022 0.0075 -0.0065 -0.0066 0.0005 -0.0160 -0.0064 -0.0019 0.0049 -0.0105 -0.0088 ( 51.89%) -0.7204* C 22 s( 34.66%)p 1.88( 65.25%)d 0.00( 0.09%) -0.0001 -0.5887 -0.0024 0.0007 -0.0005 0.0170 -0.0095 0.0010 -0.0009 -0.3459 0.0121 0.0008 -0.0001 -0.7296 -0.0022 0.0054 -0.0023 0.0062 -0.0062 -0.0092 0.0027 -0.0188 -0.0044 -0.0004 0.0045 -0.0178 -0.0061 577. (0.40425) BD*( 2) C 17 - C 22 ( 44.52%) 0.6672* C 17 s( 0.03%)p99.99( 99.96%)d 0.33( 0.01%) -0.0001 -0.0163 -0.0031 -0.0002 0.0005 -0.5309 -0.0010 0.0070 -0.0001 -0.6923 -0.0007 0.0036 -0.0005 0.4880 -0.0161 -0.0041 -0.0005 0.0045 0.0013 0.0008 0.0025 0.0031 0.0043 -0.0005 -0.0027 -0.0032 -0.0041 ( 55.48%) -0.7449* C 22 s( 0.05%)p99.99( 99.90%)d 0.78( 0.04%) -0.0003 -0.0214 -0.0094 -0.0002 -0.0003 -0.5655 -0.0040 -0.0005 -0.0020 -0.7429 0.0074 -0.0014 -0.0017 0.3567 -0.0016 0.0016 0.0010 -0.0065 -0.0022 -0.0064 -0.0017 -0.0137 -0.0009 -0.0037 0.0015 0.0113 0.0022 578. (0.01439) BD*( 1) C 18 - C 19 ( 49.38%) 0.7027* C 18 s( 36.35%)p 1.75( 63.55%)d 0.00( 0.09%) -0.0000 -0.6027 -0.0182 -0.0000 0.0001 -0.5483 0.0295 0.0020 -0.0003 0.5476 -0.0036 -0.0043 0.0009 0.1819 0.0314 -0.0052 0.0015 0.0227 0.0037 0.0024 0.0068 -0.0169 0.0025 0.0016 0.0005 0.0022 0.0076 ( 50.62%) -0.7115* C 19 s( 35.70%)p 1.80( 64.19%)d 0.00( 0.11%) -0.0001 -0.5974 0.0114 -0.0008 -0.0004 0.5363 0.0085 0.0084 0.0025 -0.5512 0.0161 -0.0062 -0.0011 -0.2202 0.0399 0.0008 0.0013 0.0286 0.0021 -0.0022 0.0082 -0.0100 0.0005 -0.0046 0.0024 0.0080 0.0061 579. (0.26744) BD*( 2) C 18 - C 19 ( 50.68%) 0.7119* C 18 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0029 -0.0032 0.0000 0.0002 0.5768 0.0048 0.0066 0.0010 0.7128 0.0084 0.0068 0.0012 -0.3983 -0.0018 -0.0051 -0.0002 -0.0031 0.0004 -0.0089 -0.0025 -0.0037 0.0008 0.0087 0.0068 0.0085 0.0011 ( 49.32%) -0.7023* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0025 0.0018 -0.0009 0.0002 0.5695 0.0059 -0.0049 0.0013 0.7140 0.0077 -0.0071 0.0010 -0.4065 -0.0028 0.0043 -0.0012 -0.0061 -0.0007 0.0014 0.0025 -0.0088 -0.0004 -0.0157 -0.0034 0.0049 -0.0005 580. (0.01399) BD*( 1) C 18 - H 27 ( 39.26%) 0.6266* C 18 s( 28.59%)p 2.50( 71.36%)d 0.00( 0.05%) 0.0004 -0.5345 0.0156 -0.0018 0.0005 -0.0437 0.0082 -0.0015 -0.0003 -0.3824 -0.0140 0.0006 0.0010 -0.7518 -0.0068 -0.0014 0.0013 0.0031 -0.0048 0.0010 -0.0008 -0.0144 -0.0051 0.0033 0.0025 -0.0111 -0.0082 ( 60.74%) -0.7794* H 27 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0017 -0.0002 0.0016 0.0075 0.0184 581. (0.01562) BD*( 1) C 19 - C 20 ( 49.74%) 0.7053* C 19 s( 35.26%)p 1.83( 64.63%)d 0.00( 0.11%) -0.0001 -0.5937 0.0111 0.0022 0.0002 0.0230 0.0335 0.0037 0.0016 0.3846 -0.0298 0.0026 -0.0010 0.7041 -0.0051 0.0092 0.0009 0.0071 -0.0071 -0.0120 0.0044 -0.0196 -0.0035 -0.0002 0.0040 -0.0195 -0.0044 ( 50.26%) -0.7089* C 20 s( 35.42%)p 1.82( 64.46%)d 0.00( 0.11%) -0.0000 -0.5951 0.0104 0.0007 -0.0000 -0.0639 0.0348 0.0027 0.0012 -0.3581 -0.0138 -0.0070 -0.0008 -0.7143 0.0233 -0.0091 0.0007 0.0104 -0.0082 -0.0030 0.0015 -0.0246 -0.0018 0.0031 0.0032 -0.0161 -0.0055 582. (0.01343) BD*( 1) C 19 - H 26 ( 38.53%) 0.6208* C 19 s( 28.90%)p 2.46( 71.05%)d 0.00( 0.04%) 0.0004 -0.5373 -0.0183 -0.0014 0.0002 -0.6208 -0.0130 0.0031 0.0014 0.1916 0.0029 -0.0014 -0.0002 -0.5367 -0.0117 0.0024 0.0015 0.0039 0.0013 -0.0155 -0.0073 0.0044 0.0048 -0.0076 -0.0042 -0.0031 0.0002 ( 61.47%) -0.7840* H 26 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0010 -0.0009 0.0149 -0.0046 0.0131 583. (0.01561) BD*( 1) C 20 - C 21 ( 50.20%) 0.7085* C 20 s( 35.58%)p 1.81( 64.31%)d 0.00( 0.11%) 0.0000 0.5964 -0.0099 -0.0012 0.0001 -0.5895 -0.0033 -0.0090 -0.0007 0.1517 0.0235 0.0053 0.0009 -0.5201 0.0372 -0.0042 0.0010 -0.0186 0.0050 0.0217 0.0054 0.0001 -0.0071 0.0126 0.0028 0.0014 -0.0000 ( 49.80%) -0.7057* C 21 s( 35.28%)p 1.83( 64.62%)d 0.00( 0.11%) 0.0001 0.5938 -0.0121 -0.0020 -0.0003 0.6014 -0.0285 -0.0060 -0.0000 -0.1953 0.0307 -0.0005 0.0011 0.4941 0.0169 -0.0090 0.0024 -0.0122 0.0031 0.0243 0.0043 0.0032 -0.0080 0.0113 0.0026 0.0103 -0.0029 584. (0.28879) BD*( 2) C 20 - C 21 ( 52.76%) 0.7263* C 20 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0025 0.0001 0.0004 0.0002 0.5533 0.0068 -0.0068 0.0016 0.7224 0.0088 -0.0082 0.0020 -0.4137 -0.0044 0.0051 -0.0013 -0.0057 -0.0017 0.0073 -0.0014 -0.0061 -0.0026 -0.0195 -0.0008 0.0003 0.0030 ( 47.24%) -0.6873* C 21 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0036 -0.0008 0.0005 -0.0001 0.5611 0.0066 0.0071 0.0003 0.7234 0.0083 0.0081 0.0003 -0.4014 -0.0056 -0.0049 -0.0002 0.0069 0.0014 0.0096 -0.0009 0.0112 0.0016 -0.0032 0.0028 -0.0129 -0.0009 585. (0.01268) BD*( 1) C 20 - H 25 ( 38.64%) 0.6216* C 20 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) 0.0004 -0.5369 -0.0165 -0.0016 0.0001 -0.5832 -0.0128 0.0040 0.0004 0.5703 0.0122 -0.0036 -0.0005 0.2128 0.0045 -0.0012 -0.0003 0.0154 0.0066 0.0073 0.0041 -0.0049 -0.0018 -0.0000 0.0004 0.0090 0.0048 ( 61.36%) -0.7833* H 25 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0008 0.0138 -0.0136 -0.0051 586. (0.01438) BD*( 1) C 21 - C 22 ( 50.44%) 0.7102* C 21 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5972 -0.0103 0.0008 0.0007 -0.5650 0.0285 0.0052 -0.0006 0.5363 -0.0040 -0.0070 0.0023 0.1820 0.0324 -0.0065 0.0031 -0.0259 -0.0024 -0.0049 -0.0059 0.0180 -0.0035 0.0007 -0.0006 -0.0032 -0.0077 ( 49.56%) -0.7040* C 22 s( 36.21%)p 1.76( 63.70%)d 0.00( 0.09%) 0.0000 0.6014 0.0211 -0.0001 -0.0001 0.5462 0.0102 -0.0039 0.0019 -0.5380 0.0153 0.0028 -0.0014 -0.2178 0.0391 -0.0031 0.0004 -0.0252 -0.0033 0.0014 -0.0074 0.0081 0.0000 0.0061 -0.0021 -0.0075 -0.0061 587. (0.01365) BD*( 1) C 21 - H 24 ( 38.48%) 0.6203* C 21 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.04%) -0.0004 0.5373 0.0183 0.0011 -0.0004 -0.0406 -0.0011 0.0003 0.0005 -0.3862 -0.0082 -0.0020 0.0010 -0.7479 -0.0155 -0.0033 0.0025 0.0015 0.0024 0.0027 -0.0015 0.0118 0.0062 -0.0025 -0.0028 0.0134 0.0064 ( 61.52%) -0.7844* H 24 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0008 0.0011 0.0090 0.0182 588. (0.01290) BD*( 1) C 22 - H 23 ( 38.44%) 0.6200* C 22 s( 28.96%)p 2.45( 70.97%)d 0.00( 0.07%) -0.0004 0.5378 -0.0192 0.0003 -0.0002 -0.6161 -0.0147 0.0016 0.0032 0.1943 0.0074 -0.0003 -0.0010 -0.5404 0.0027 0.0007 0.0031 -0.0116 0.0019 0.0179 0.0057 -0.0039 -0.0058 0.0099 0.0023 0.0027 0.0001 ( 61.56%) -0.7846* H 23 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0008 0.0012 0.0116 -0.0044 0.0115 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 66.8 233.5 -- -- -- 114.6 53.3 1.4 4. BD ( 1) C 1 - H 35 74.9 354.2 75.0 353.1 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 14.7 298.7 14.6 285.9 3.2 164.0 122.0 1.6 6. BD ( 1) C 2 - O 32 122.5 219.3 122.0 218.0 1.2 57.1 40.7 1.2 7. BD ( 2) C 2 - O 32 122.5 219.3 102.8 317.1 89.5 101.3 317.2 89.5 8. BD ( 1) C 3 - C 4 70.8 216.2 71.5 217.8 1.6 111.0 34.3 2.5 9. BD ( 1) C 3 - H 30 85.3 331.6 85.4 330.2 1.5 -- -- -- 10. BD ( 1) C 3 - H 31 56.8 84.0 57.1 85.9 1.6 -- -- -- 11. BD ( 1) C 4 - C 5 126.1 251.6 128.6 252.8 2.6 56.9 70.5 3.2 12. BD ( 1) C 4 - H 28 27.1 302.1 28.0 303.8 1.2 -- -- -- 13. BD ( 1) C 4 - H 29 80.2 144.2 82.3 143.2 2.3 -- -- -- 14. BD ( 1) C 5 - C 6 103.1 189.0 105.3 188.1 2.3 78.2 8.9 1.3 16. BD ( 1) C 6 - C 7 95.9 130.1 94.0 130.1 1.9 82.0 310.4 2.1 17. BD ( 1) C 6 - C 11 95.0 249.1 100.2 250.1 5.4 89.9 67.7 5.1 18. BD ( 2) C 6 - C 11 95.0 249.1 12.7 202.5 86.2 10.8 164.7 86.2 19. BD ( 1) C 7 - C 8 101.7 189.9 101.9 191.4 1.5 78.5 7.9 2.0 20. BD ( 2) C 7 - C 8 101.7 189.9 11.4 175.4 90.6 11.8 179.5 89.9 21. BD ( 1) C 7 - H 16 87.9 70.5 86.4 69.1 2.0 -- -- -- 22. BD ( 1) C 8 - C 9 94.4 250.1 93.8 251.5 1.5 85.4 68.9 1.1 24. BD ( 1) C 9 - C 10 83.4 308.8 83.8 310.1 1.3 97.1 127.2 1.6 25. BD ( 2) C 9 - C 10 83.4 308.8 10.8 183.8 89.6 11.0 179.6 89.6 27. BD ( 1) C 10 - C 11 79.6 9.5 79.3 11.4 1.9 100.6 187.9 1.6 29. BD ( 1) C 11 - H 12 81.3 308.0 82.3 309.7 1.9 -- -- -- 30. BD ( 1) C 17 - C 18 52.1 344.6 53.1 347.1 2.2 128.7 161.6 2.5 31. BD ( 1) C 17 - C 22 151.5 264.4 146.6 260.0 5.4 24.6 91.3 5.0 32. BD ( 2) C 17 - C 22 151.5 264.4 118.3 52.7 86.6 111.0 52.2 86.4 33. BD ( 1) C 18 - C 19 104.4 314.6 105.6 313.7 1.5 77.1 135.7 1.8 34. BD ( 2) C 18 - C 19 104.4 314.6 66.6 231.1 90.0 113.9 51.4 89.8 35. BD ( 1) C 18 - H 27 26.3 82.3 27.6 84.6 1.7 -- -- -- 36. BD ( 1) C 19 - C 20 152.2 263.0 153.0 260.2 1.5 28.5 86.2 1.7 38. BD ( 1) C 20 - C 21 129.4 163.9 127.7 163.3 1.8 49.5 343.9 1.1 39. BD ( 2) C 20 - C 21 129.4 163.9 114.4 52.6 89.6 113.7 52.1 89.6 41. BD ( 1) C 21 - C 22 75.2 136.2 74.3 135.2 1.4 103.4 316.8 1.4 43. BD ( 1) C 22 - H 23 130.6 161.4 129.1 162.3 1.6 -- -- -- 62. LP*( 1) C 5 -- -- 146.1 69.8 -- -- -- -- 63. LP ( 1) O 32 -- -- 138.3 212.7 -- -- -- -- 64. LP ( 2) O 32 -- -- 40.8 240.5 -- -- -- -- 552. BD*( 2) C 2 - O 32 122.5 219.3 102.8 317.1 89.5 101.3 317.2 89.5 563. BD*( 2) C 6 - C 11 95.0 249.1 12.7 202.5 86.2 10.8 164.7 86.2 565. BD*( 2) C 7 - C 8 101.7 189.9 11.4 175.4 90.6 11.8 179.5 89.9 570. BD*( 2) C 9 - C 10 83.4 308.8 10.8 183.8 89.6 11.0 179.6 89.6 577. BD*( 2) C 17 - C 22 151.5 264.4 118.3 52.7 86.6 111.0 52.2 86.4 579. BD*( 2) C 18 - C 19 104.4 314.6 66.6 231.1 90.0 113.9 51.4 89.8 584. BD*( 2) C 20 - C 21 129.4 163.9 114.4 52.6 89.6 113.7 52.1 89.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 /109. RY*( 1) C 3 0.99 1.60 0.036 1. BD ( 1) C 1 - C 2 /509. RY*( 1) O 32 1.03 1.46 0.035 1. BD ( 1) C 1 - C 2 /551. BD*( 1) C 2 - O 32 0.66 1.25 0.026 1. BD ( 1) C 1 - C 2 /553. BD*( 1) C 3 - C 4 1.24 1.01 0.032 2. BD ( 1) C 1 - H 33 /550. BD*( 1) C 2 - C 3 4.04 0.87 0.054 2. BD ( 1) C 1 - H 33 /551. BD*( 1) C 2 - O 32 0.77 1.10 0.026 3. BD ( 1) C 1 - H 34 /551. BD*( 1) C 2 - O 32 1.60 1.10 0.038 3. BD ( 1) C 1 - H 34 /552. BD*( 2) C 2 - O 32 7.67 0.50 0.056 4. BD ( 1) C 1 - H 35 / 90. RY*( 4) C 2 0.51 2.09 0.029 4. BD ( 1) C 1 - H 35 /551. BD*( 1) C 2 - O 32 3.35 1.10 0.054 4. BD ( 1) C 1 - H 35 /552. BD*( 2) C 2 - O 32 4.26 0.51 0.042 5. BD ( 1) C 2 - C 3 / 65. RY*( 1) C 1 1.50 1.50 0.043 5. BD ( 1) C 2 - C 3 /131. RY*( 1) C 4 1.03 1.58 0.036 5. BD ( 1) C 2 - C 3 /509. RY*( 1) O 32 1.71 1.45 0.045 5. BD ( 1) C 2 - C 3 /547. BD*( 1) C 1 - H 33 1.00 1.06 0.029 5. BD ( 1) C 2 - C 3 /557. BD*( 1) C 4 - H 28 1.49 1.01 0.035 6. BD ( 1) C 2 - O 32 / 62. LP*( 1) C 5 0.91 0.96 0.032 6. BD ( 1) C 2 - O 32 / 87. RY*( 1) C 2 1.71 2.04 0.053 6. BD ( 1) C 2 - O 32 /546. BD*( 1) C 1 - C 2 0.82 1.49 0.031 7. BD ( 2) C 2 - O 32 /548. BD*( 1) C 1 - H 34 1.59 0.79 0.032 7. BD ( 2) C 2 - O 32 /549. BD*( 1) C 1 - H 35 1.11 0.79 0.027 7. BD ( 2) C 2 - O 32 /554. BD*( 1) C 3 - H 30 1.73 0.78 0.033 7. BD ( 2) C 2 - O 32 /555. BD*( 1) C 3 - H 31 1.08 0.78 0.026 8. BD ( 1) C 3 - C 4 / 62. LP*( 1) C 5 2.53 0.49 0.038 8. BD ( 1) C 3 - C 4 / 87. RY*( 1) C 2 0.73 1.57 0.030 8. BD ( 1) C 3 - C 4 /155. RY*( 3) C 5 0.91 1.80 0.036 8. BD ( 1) C 3 - C 4 /546. BD*( 1) C 1 - C 2 2.50 1.02 0.045 8. BD ( 1) C 3 - C 4 /550. BD*( 1) C 2 - C 3 0.55 1.00 0.021 8. BD ( 1) C 3 - C 4 /554. BD*( 1) C 3 - H 30 0.55 1.01 0.021 8. BD ( 1) C 3 - C 4 /556. BD*( 1) C 4 - C 5 1.20 1.01 0.031 8. BD ( 1) C 3 - C 4 /557. BD*( 1) C 4 - H 28 0.59 0.99 0.022 8. BD ( 1) C 3 - C 4 /559. BD*( 1) C 5 - C 6 2.34 1.11 0.046 9. BD ( 1) C 3 - H 30 /133. RY*( 3) C 4 0.60 1.60 0.028 9. BD ( 1) C 3 - H 30 /551. BD*( 1) C 2 - O 32 0.93 1.11 0.029 9. BD ( 1) C 3 - H 30 /552. BD*( 2) C 2 - O 32 7.23 0.52 0.056 9. BD ( 1) C 3 - H 30 /558. BD*( 1) C 4 - H 29 2.20 0.91 0.040 10. BD ( 1) C 3 - H 31 /551. BD*( 1) C 2 - O 32 2.80 1.11 0.050 10. BD ( 1) C 3 - H 31 /552. BD*( 2) C 2 - O 32 3.03 0.52 0.036 10. BD ( 1) C 3 - H 31 /556. BD*( 1) C 4 - C 5 3.46 0.90 0.050 10. BD ( 1) C 3 - H 31 /558. BD*( 1) C 4 - H 29 0.58 0.91 0.020 11. BD ( 1) C 4 - C 5 /110. RY*( 2) C 3 0.61 1.63 0.028 11. BD ( 1) C 4 - C 5 /176. RY*( 2) C 6 2.04 1.82 0.055 11. BD ( 1) C 4 - C 5 /333. RY*( 2) C 17 1.41 1.81 0.045 11. BD ( 1) C 4 - C 5 /553. BD*( 1) C 3 - C 4 0.96 1.03 0.028 11. BD ( 1) C 4 - C 5 /555. BD*( 1) C 3 - H 31 0.98 1.06 0.029 11. BD ( 1) C 4 - C 5 /557. BD*( 1) C 4 - H 28 0.70 1.04 0.024 11. BD ( 1) C 4 - C 5 /558. BD*( 1) C 4 - H 29 0.63 1.07 0.023 11. BD ( 1) C 4 - C 5 /559. BD*( 1) C 5 - C 6 1.08 1.16 0.032 11. BD ( 1) C 4 - C 5 /560. BD*( 1) C 5 - C 17 1.01 1.15 0.031 11. BD ( 1) C 4 - C 5 /562. BD*( 1) C 6 - C 11 2.82 1.19 0.052 11. BD ( 1) C 4 - C 5 /576. BD*( 1) C 17 - C 22 2.89 1.20 0.053 12. BD ( 1) C 4 - H 28 / 62. LP*( 1) C 5 10.81 0.38 0.068 12. BD ( 1) C 4 - H 28 /111. RY*( 3) C 3 0.51 1.35 0.024 12. BD ( 1) C 4 - H 28 /153. RY*( 1) C 5 0.85 1.40 0.031 12. BD ( 1) C 4 - H 28 /550. BD*( 1) C 2 - C 3 2.57 0.88 0.043 12. BD ( 1) C 4 - H 28 /559. BD*( 1) C 5 - C 6 1.63 1.00 0.036 13. BD ( 1) C 4 - H 29 /154. RY*( 2) C 5 0.85 1.44 0.031 13. BD ( 1) C 4 - H 29 /155. RY*( 3) C 5 0.57 1.69 0.028 13. BD ( 1) C 4 - H 29 /554. BD*( 1) C 3 - H 30 2.58 0.90 0.043 13. BD ( 1) C 4 - H 29 /555. BD*( 1) C 3 - H 31 0.51 0.91 0.019 13. BD ( 1) C 4 - H 29 /560. BD*( 1) C 5 - C 17 5.26 0.99 0.065 14. BD ( 1) C 5 - C 6 /131. RY*( 1) C 4 0.79 1.65 0.032 14. BD ( 1) C 5 - C 6 /197. RY*( 1) C 7 1.41 2.07 0.049 14. BD ( 1) C 5 - C 6 /285. RY*( 1) C 11 1.24 2.07 0.045 14. BD ( 1) C 5 - C 6 /333. RY*( 2) C 17 1.87 1.85 0.053 14. BD ( 1) C 5 - C 6 /553. BD*( 1) C 3 - C 4 0.97 1.07 0.029 14. BD ( 1) C 5 - C 6 /556. BD*( 1) C 4 - C 5 0.98 1.10 0.029 14. BD ( 1) C 5 - C 6 /560. BD*( 1) C 5 - C 17 1.51 1.19 0.038 14. BD ( 1) C 5 - C 6 /561. BD*( 1) C 6 - C 7 3.47 1.24 0.059 14. BD ( 1) C 5 - C 6 /562. BD*( 1) C 6 - C 11 3.28 1.23 0.057 14. BD ( 1) C 5 - C 6 /564. BD*( 1) C 7 - C 8 1.50 1.30 0.039 14. BD ( 1) C 5 - C 6 /572. BD*( 1) C 10 - C 11 1.62 1.29 0.041 14. BD ( 1) C 5 - C 6 /575. BD*( 1) C 17 - C 18 2.59 1.24 0.051 15. BD ( 1) C 5 - C 17 /131. RY*( 1) C 4 1.48 1.64 0.044 15. BD ( 1) C 5 - C 17 /176. RY*( 2) C 6 2.25 1.86 0.058 15. BD ( 1) C 5 - C 17 /351. RY*( 20) C 17 0.52 21.57 0.095 15. BD ( 1) C 5 - C 17 /354. RY*( 1) C 18 1.61 2.03 0.051 15. BD ( 1) C 5 - C 17 /442. RY*( 1) C 22 1.46 2.07 0.049 15. BD ( 1) C 5 - C 17 /556. BD*( 1) C 4 - C 5 0.79 1.09 0.026 15. BD ( 1) C 5 - C 17 /558. BD*( 1) C 4 - H 29 1.12 1.10 0.031 15. BD ( 1) C 5 - C 17 /559. BD*( 1) C 5 - C 6 1.46 1.20 0.037 15. BD ( 1) C 5 - C 17 /561. BD*( 1) C 6 - C 7 2.96 1.23 0.054 15. BD ( 1) C 5 - C 17 /575. BD*( 1) C 17 - C 18 3.35 1.23 0.057 15. BD ( 1) C 5 - C 17 /576. BD*( 1) C 17 - C 22 3.26 1.23 0.057 15. BD ( 1) C 5 - C 17 /578. BD*( 1) C 18 - C 19 1.60 1.28 0.041 15. BD ( 1) C 5 - C 17 /586. BD*( 1) C 21 - C 22 1.70 1.28 0.042 16. BD ( 1) C 6 - C 7 /153. RY*( 1) C 5 1.85 1.58 0.049 16. BD ( 1) C 6 - C 7 /219. RY*( 1) C 8 1.54 1.95 0.049 16. BD ( 1) C 6 - C 7 /220. RY*( 2) C 8 1.56 2.01 0.050 16. BD ( 1) C 6 - C 7 /285. RY*( 1) C 11 0.77 2.05 0.036 16. BD ( 1) C 6 - C 7 /559. BD*( 1) C 5 - C 6 3.78 1.18 0.060 16. BD ( 1) C 6 - C 7 /560. BD*( 1) C 5 - C 17 2.94 1.17 0.052 16. BD ( 1) C 6 - C 7 /562. BD*( 1) C 6 - C 11 3.29 1.21 0.056 16. BD ( 1) C 6 - C 7 /564. BD*( 1) C 7 - C 8 2.64 1.28 0.052 16. BD ( 1) C 6 - C 7 /566. BD*( 1) C 7 - H 16 0.72 1.13 0.026 16. BD ( 1) C 6 - C 7 /568. BD*( 1) C 8 - H 15 2.17 1.14 0.044 16. BD ( 1) C 6 - C 7 /574. BD*( 1) C 11 - H 12 2.37 1.14 0.047 17. BD ( 1) C 6 - C 11 / 62. LP*( 1) C 5 0.92 0.56 0.025 17. BD ( 1) C 6 - C 11 /153. RY*( 1) C 5 1.47 1.58 0.043 17. BD ( 1) C 6 - C 11 /197. RY*( 1) C 7 0.78 2.05 0.036 17. BD ( 1) C 6 - C 11 /263. RY*( 1) C 10 1.58 1.95 0.050 17. BD ( 1) C 6 - C 11 /264. RY*( 2) C 10 1.54 2.00 0.050 17. BD ( 1) C 6 - C 11 /556. BD*( 1) C 4 - C 5 3.01 1.08 0.051 17. BD ( 1) C 6 - C 11 /559. BD*( 1) C 5 - C 6 3.72 1.18 0.059 17. BD ( 1) C 6 - C 11 /561. BD*( 1) C 6 - C 7 3.45 1.22 0.058 17. BD ( 1) C 6 - C 11 /566. BD*( 1) C 7 - H 16 2.29 1.13 0.046 17. BD ( 1) C 6 - C 11 /572. BD*( 1) C 10 - C 11 2.55 1.27 0.051 17. BD ( 1) C 6 - C 11 /573. BD*( 1) C 10 - H 13 2.13 1.13 0.044 17. BD ( 1) C 6 - C 11 /574. BD*( 1) C 11 - H 12 0.70 1.13 0.025 18. BD ( 2) C 6 - C 11 / 62. LP*( 1) C 5 68.06 0.13 0.088 18. BD ( 2) C 6 - C 11 /199. RY*( 3) C 7 1.52 1.01 0.040 18. BD ( 2) C 6 - C 11 /265. RY*( 3) C 10 1.12 0.71 0.029 18. BD ( 2) C 6 - C 11 /556. BD*( 1) C 4 - C 5 1.08 0.64 0.027 18. BD ( 2) C 6 - C 11 /560. BD*( 1) C 5 - C 17 0.62 0.73 0.021 18. BD ( 2) C 6 - C 11 /563. BD*( 2) C 6 - C 11 0.59 0.27 0.011 18. BD ( 2) C 6 - C 11 /565. BD*( 2) C 7 - C 8 17.21 0.29 0.067 18. BD ( 2) C 6 - C 11 /570. BD*( 2) C 9 - C 10 15.20 0.29 0.062 19. BD ( 1) C 7 - C 8 /175. RY*( 1) C 6 1.48 1.96 0.048 19. BD ( 1) C 7 - C 8 /176. RY*( 2) C 6 0.63 1.86 0.031 19. BD ( 1) C 7 - C 8 /177. RY*( 3) C 6 0.96 1.87 0.038 19. BD ( 1) C 7 - C 8 /241. RY*( 1) C 9 1.24 1.96 0.044 19. BD ( 1) C 7 - C 8 /242. RY*( 2) C 9 1.24 2.05 0.045 19. BD ( 1) C 7 - C 8 /559. BD*( 1) C 5 - C 6 3.96 1.20 0.062 19. BD ( 1) C 7 - C 8 /561. BD*( 1) C 6 - C 7 3.04 1.24 0.055 19. BD ( 1) C 7 - C 8 /566. BD*( 1) C 7 - H 16 1.06 1.15 0.031 19. BD ( 1) C 7 - C 8 /567. BD*( 1) C 8 - C 9 2.61 1.27 0.052 19. BD ( 1) C 7 - C 8 /568. BD*( 1) C 8 - H 15 1.03 1.16 0.031 19. BD ( 1) C 7 - C 8 /571. BD*( 1) C 9 - H 14 2.12 1.16 0.044 20. BD ( 2) C 7 - C 8 /243. RY*( 3) C 9 1.12 0.71 0.028 20. BD ( 2) C 7 - C 8 /563. BD*( 2) C 6 - C 11 17.24 0.27 0.062 20. BD ( 2) C 7 - C 8 /570. BD*( 2) C 9 - C 10 21.33 0.29 0.071 21. BD ( 1) C 7 - H 16 /175. RY*( 1) C 6 1.58 1.77 0.047 21. BD ( 1) C 7 - H 16 /219. RY*( 1) C 8 1.09 1.79 0.040 21. BD ( 1) C 7 - H 16 /561. BD*( 1) C 6 - C 7 0.52 1.05 0.021 21. BD ( 1) C 7 - H 16 /562. BD*( 1) C 6 - C 11 4.27 1.04 0.060 21. BD ( 1) C 7 - H 16 /564. BD*( 1) C 7 - C 8 0.85 1.11 0.028 21. BD ( 1) C 7 - H 16 /567. BD*( 1) C 8 - C 9 3.83 1.08 0.058 21. BD ( 1) C 7 - H 16 /568. BD*( 1) C 8 - H 15 0.59 0.97 0.021 22. BD ( 1) C 8 - C 9 /197. RY*( 1) C 7 0.91 2.06 0.039 22. BD ( 1) C 8 - C 9 /198. RY*( 2) C 7 1.83 1.87 0.052 22. BD ( 1) C 8 - C 9 /263. RY*( 1) C 10 1.14 1.96 0.042 22. BD ( 1) C 8 - C 9 /264. RY*( 2) C 10 1.59 2.01 0.051 22. BD ( 1) C 8 - C 9 /564. BD*( 1) C 7 - C 8 2.71 1.28 0.053 22. BD ( 1) C 8 - C 9 /566. BD*( 1) C 7 - H 16 2.65 1.14 0.049 22. BD ( 1) C 8 - C 9 /568. BD*( 1) C 8 - H 15 0.91 1.14 0.029 22. BD ( 1) C 8 - C 9 /569. BD*( 1) C 9 - C 10 2.17 1.27 0.047 22. BD ( 1) C 8 - C 9 /571. BD*( 1) C 9 - H 14 0.75 1.15 0.026 22. BD ( 1) C 8 - C 9 /573. BD*( 1) C 10 - H 13 2.37 1.14 0.047 23. BD ( 1) C 8 - H 15 /197. RY*( 1) C 7 1.53 1.87 0.048 23. BD ( 1) C 8 - H 15 /201. RY*( 5) C 7 0.60 3.03 0.038 23. BD ( 1) C 8 - H 15 /241. RY*( 1) C 9 1.27 1.76 0.042 23. BD ( 1) C 8 - H 15 /561. BD*( 1) C 6 - C 7 4.44 1.04 0.061 23. BD ( 1) C 8 - H 15 /564. BD*( 1) C 7 - C 8 0.76 1.10 0.026 23. BD ( 1) C 8 - H 15 /566. BD*( 1) C 7 - H 16 0.59 0.95 0.021 23. BD ( 1) C 8 - H 15 /567. BD*( 1) C 8 - C 9 0.53 1.07 0.021 23. BD ( 1) C 8 - H 15 /569. BD*( 1) C 9 - C 10 3.59 1.08 0.056 23. BD ( 1) C 8 - H 15 /571. BD*( 1) C 9 - H 14 0.52 0.96 0.020 24. BD ( 1) C 9 - C 10 /219. RY*( 1) C 8 1.17 1.96 0.043 24. BD ( 1) C 9 - C 10 /220. RY*( 2) C 8 1.51 2.02 0.049 24. BD ( 1) C 9 - C 10 /285. RY*( 1) C 11 1.02 2.06 0.041 24. BD ( 1) C 9 - C 10 /286. RY*( 2) C 11 1.64 1.90 0.050 24. BD ( 1) C 9 - C 10 /567. BD*( 1) C 8 - C 9 2.16 1.26 0.047 24. BD ( 1) C 9 - C 10 /568. BD*( 1) C 8 - H 15 2.29 1.15 0.046 24. BD ( 1) C 9 - C 10 /571. BD*( 1) C 9 - H 14 0.79 1.15 0.027 24. BD ( 1) C 9 - C 10 /572. BD*( 1) C 10 - C 11 2.78 1.28 0.053 24. BD ( 1) C 9 - C 10 /573. BD*( 1) C 10 - H 13 0.97 1.15 0.030 24. BD ( 1) C 9 - C 10 /574. BD*( 1) C 11 - H 12 2.63 1.15 0.049 25. BD ( 2) C 9 - C 10 /221. RY*( 3) C 8 1.04 0.71 0.027 25. BD ( 2) C 9 - C 10 /563. BD*( 2) C 6 - C 11 27.20 0.27 0.076 25. BD ( 2) C 9 - C 10 /565. BD*( 2) C 7 - C 8 15.68 0.28 0.062 26. BD ( 1) C 9 - H 14 /219. RY*( 1) C 8 1.51 1.78 0.046 26. BD ( 1) C 9 - H 14 /263. RY*( 1) C 10 1.54 1.78 0.047 26. BD ( 1) C 9 - H 14 /564. BD*( 1) C 7 - C 8 3.85 1.10 0.058 26. BD ( 1) C 9 - H 14 /568. BD*( 1) C 8 - H 15 0.56 0.96 0.021 26. BD ( 1) C 9 - H 14 /572. BD*( 1) C 10 - C 11 3.93 1.09 0.059 26. BD ( 1) C 9 - H 14 /573. BD*( 1) C 10 - H 13 0.57 0.96 0.021 27. BD ( 1) C 10 - C 11 /175. RY*( 1) C 6 1.52 1.95 0.049 27. BD ( 1) C 10 - C 11 /176. RY*( 2) C 6 0.63 1.86 0.031 27. BD ( 1) C 10 - C 11 /178. RY*( 4) C 6 0.68 1.87 0.032 27. BD ( 1) C 10 - C 11 /241. RY*( 1) C 9 1.26 1.96 0.044 27. BD ( 1) C 10 - C 11 /242. RY*( 2) C 9 1.24 2.04 0.045 27. BD ( 1) C 10 - C 11 /559. BD*( 1) C 5 - C 6 3.77 1.20 0.060 27. BD ( 1) C 10 - C 11 /562. BD*( 1) C 6 - C 11 2.93 1.23 0.054 27. BD ( 1) C 10 - C 11 /569. BD*( 1) C 9 - C 10 2.71 1.28 0.053 27. BD ( 1) C 10 - C 11 /571. BD*( 1) C 9 - H 14 2.17 1.16 0.045 27. BD ( 1) C 10 - C 11 /573. BD*( 1) C 10 - H 13 1.01 1.15 0.031 27. BD ( 1) C 10 - C 11 /574. BD*( 1) C 11 - H 12 1.01 1.15 0.031 28. BD ( 1) C 10 - H 13 /241. RY*( 1) C 9 1.28 1.76 0.043 28. BD ( 1) C 10 - H 13 /285. RY*( 1) C 11 1.53 1.87 0.048 28. BD ( 1) C 10 - H 13 /562. BD*( 1) C 6 - C 11 4.39 1.03 0.060 28. BD ( 1) C 10 - H 13 /567. BD*( 1) C 8 - C 9 3.65 1.07 0.056 28. BD ( 1) C 10 - H 13 /569. BD*( 1) C 9 - C 10 0.60 1.08 0.023 28. BD ( 1) C 10 - H 13 /571. BD*( 1) C 9 - H 14 0.53 0.96 0.020 28. BD ( 1) C 10 - H 13 /572. BD*( 1) C 10 - C 11 0.75 1.09 0.025 28. BD ( 1) C 10 - H 13 /574. BD*( 1) C 11 - H 12 0.55 0.95 0.020 29. BD ( 1) C 11 - H 12 /175. RY*( 1) C 6 1.55 1.77 0.047 29. BD ( 1) C 11 - H 12 /263. RY*( 1) C 10 1.17 1.78 0.041 29. BD ( 1) C 11 - H 12 /561. BD*( 1) C 6 - C 7 4.33 1.05 0.060 29. BD ( 1) C 11 - H 12 /569. BD*( 1) C 9 - C 10 3.75 1.09 0.057 29. BD ( 1) C 11 - H 12 /572. BD*( 1) C 10 - C 11 0.84 1.10 0.027 29. BD ( 1) C 11 - H 12 /573. BD*( 1) C 10 - H 13 0.59 0.97 0.021 30. BD ( 1) C 17 - C 18 / 62. LP*( 1) C 5 0.96 0.57 0.025 30. BD ( 1) C 17 - C 18 /154. RY*( 2) C 5 1.78 1.63 0.048 30. BD ( 1) C 17 - C 18 /376. RY*( 1) C 19 1.59 1.95 0.050 30. BD ( 1) C 17 - C 18 /377. RY*( 2) C 19 1.49 2.01 0.049 30. BD ( 1) C 17 - C 18 /442. RY*( 1) C 22 0.81 2.07 0.037 30. BD ( 1) C 17 - C 18 /559. BD*( 1) C 5 - C 6 2.70 1.19 0.051 30. BD ( 1) C 17 - C 18 /560. BD*( 1) C 5 - C 17 3.73 1.17 0.059 30. BD ( 1) C 17 - C 18 /576. BD*( 1) C 17 - C 22 3.46 1.22 0.058 30. BD ( 1) C 17 - C 18 /578. BD*( 1) C 18 - C 19 2.80 1.27 0.054 30. BD ( 1) C 17 - C 18 /580. BD*( 1) C 18 - H 27 0.78 1.13 0.027 30. BD ( 1) C 17 - C 18 /582. BD*( 1) C 19 - H 26 2.13 1.14 0.044 30. BD ( 1) C 17 - C 18 /588. BD*( 1) C 22 - H 23 2.31 1.14 0.046 31. BD ( 1) C 17 - C 22 / 62. LP*( 1) C 5 0.70 0.56 0.021 31. BD ( 1) C 17 - C 22 /154. RY*( 2) C 5 1.97 1.62 0.051 31. BD ( 1) C 17 - C 22 /354. RY*( 1) C 18 0.91 2.02 0.038 31. BD ( 1) C 17 - C 22 /420. RY*( 1) C 21 1.54 1.96 0.049 31. BD ( 1) C 17 - C 22 /421. RY*( 2) C 21 1.54 2.00 0.050 31. BD ( 1) C 17 - C 22 /556. BD*( 1) C 4 - C 5 2.85 1.08 0.050 31. BD ( 1) C 17 - C 22 /560. BD*( 1) C 5 - C 17 3.66 1.17 0.058 31. BD ( 1) C 17 - C 22 /575. BD*( 1) C 17 - C 18 3.70 1.22 0.060 31. BD ( 1) C 17 - C 22 /580. BD*( 1) C 18 - H 27 2.44 1.12 0.047 31. BD ( 1) C 17 - C 22 /586. BD*( 1) C 21 - C 22 2.60 1.27 0.052 31. BD ( 1) C 17 - C 22 /587. BD*( 1) C 21 - H 24 2.14 1.14 0.044 31. BD ( 1) C 17 - C 22 /588. BD*( 1) C 22 - H 23 0.72 1.14 0.026 32. BD ( 2) C 17 - C 22 / 62. LP*( 1) C 5 55.89 0.13 0.080 32. BD ( 2) C 17 - C 22 /356. RY*( 3) C 18 1.72 1.01 0.042 32. BD ( 2) C 17 - C 22 /422. RY*( 3) C 21 1.21 0.72 0.030 32. BD ( 2) C 17 - C 22 /556. BD*( 1) C 4 - C 5 0.99 0.64 0.025 32. BD ( 2) C 17 - C 22 /559. BD*( 1) C 5 - C 6 1.18 0.75 0.030 32. BD ( 2) C 17 - C 22 /579. BD*( 2) C 18 - C 19 18.37 0.29 0.067 32. BD ( 2) C 17 - C 22 /584. BD*( 2) C 20 - C 21 15.88 0.29 0.063 33. BD ( 1) C 18 - C 19 /332. RY*( 1) C 17 1.46 1.94 0.048 33. BD ( 1) C 18 - C 19 /333. RY*( 2) C 17 0.72 1.85 0.033 33. BD ( 1) C 18 - C 19 /335. RY*( 4) C 17 0.54 1.71 0.027 33. BD ( 1) C 18 - C 19 /398. RY*( 1) C 20 1.26 1.97 0.045 33. BD ( 1) C 18 - C 19 /399. RY*( 2) C 20 1.26 2.05 0.046 33. BD ( 1) C 18 - C 19 /560. BD*( 1) C 5 - C 17 3.97 1.19 0.061 33. BD ( 1) C 18 - C 19 /575. BD*( 1) C 17 - C 18 3.30 1.24 0.057 33. BD ( 1) C 18 - C 19 /580. BD*( 1) C 18 - H 27 1.07 1.14 0.031 33. BD ( 1) C 18 - C 19 /581. BD*( 1) C 19 - C 20 2.61 1.27 0.052 33. BD ( 1) C 18 - C 19 /582. BD*( 1) C 19 - H 26 1.00 1.15 0.030 33. BD ( 1) C 18 - C 19 /585. BD*( 1) C 20 - H 25 2.13 1.16 0.044 34. BD ( 2) C 18 - C 19 /335. RY*( 4) C 17 0.58 1.26 0.026 34. BD ( 2) C 18 - C 19 /400. RY*( 3) C 20 1.14 0.75 0.029 34. BD ( 2) C 18 - C 19 /577. BD*( 2) C 17 - C 22 17.83 0.28 0.064 34. BD ( 2) C 18 - C 19 /584. BD*( 2) C 20 - C 21 20.58 0.29 0.070 35. BD ( 1) C 18 - H 27 /332. RY*( 1) C 17 1.79 1.76 0.050 35. BD ( 1) C 18 - H 27 /337. RY*( 6) C 17 0.62 2.46 0.035 35. BD ( 1) C 18 - H 27 /376. RY*( 1) C 19 1.29 1.79 0.043 35. BD ( 1) C 18 - H 27 /575. BD*( 1) C 17 - C 18 0.53 1.06 0.021 35. BD ( 1) C 18 - H 27 /576. BD*( 1) C 17 - C 22 4.42 1.05 0.061 35. BD ( 1) C 18 - H 27 /578. BD*( 1) C 18 - C 19 0.81 1.11 0.027 35. BD ( 1) C 18 - H 27 /581. BD*( 1) C 19 - C 20 3.74 1.09 0.057 35. BD ( 1) C 18 - H 27 /582. BD*( 1) C 19 - H 26 0.56 0.97 0.021 36. BD ( 1) C 19 - C 20 /354. RY*( 1) C 18 1.04 2.02 0.041 36. BD ( 1) C 19 - C 20 /355. RY*( 2) C 18 1.74 1.88 0.051 36. BD ( 1) C 19 - C 20 /420. RY*( 1) C 21 1.18 1.97 0.043 36. BD ( 1) C 19 - C 20 /421. RY*( 2) C 21 1.53 2.01 0.050 36. BD ( 1) C 19 - C 20 /578. BD*( 1) C 18 - C 19 2.73 1.28 0.053 36. BD ( 1) C 19 - C 20 /580. BD*( 1) C 18 - H 27 2.64 1.13 0.049 36. BD ( 1) C 19 - C 20 /582. BD*( 1) C 19 - H 26 0.93 1.14 0.029 36. BD ( 1) C 19 - C 20 /583. BD*( 1) C 20 - C 21 2.24 1.27 0.048 36. BD ( 1) C 19 - C 20 /585. BD*( 1) C 20 - H 25 0.78 1.15 0.027 36. BD ( 1) C 19 - C 20 /587. BD*( 1) C 21 - H 24 2.35 1.14 0.046 37. BD ( 1) C 19 - H 26 /354. RY*( 1) C 18 1.37 1.84 0.045 37. BD ( 1) C 19 - H 26 /359. RY*( 6) C 18 0.66 3.02 0.040 37. BD ( 1) C 19 - H 26 /398. RY*( 1) C 20 1.28 1.77 0.043 37. BD ( 1) C 19 - H 26 /575. BD*( 1) C 17 - C 18 4.43 1.04 0.061 37. BD ( 1) C 19 - H 26 /578. BD*( 1) C 18 - C 19 0.73 1.09 0.025 37. BD ( 1) C 19 - H 26 /580. BD*( 1) C 18 - H 27 0.57 0.94 0.021 37. BD ( 1) C 19 - H 26 /581. BD*( 1) C 19 - C 20 0.56 1.07 0.022 37. BD ( 1) C 19 - H 26 /583. BD*( 1) C 20 - C 21 3.58 1.08 0.056 37. BD ( 1) C 19 - H 26 /585. BD*( 1) C 20 - H 25 0.52 0.96 0.020 38. BD ( 1) C 20 - C 21 /376. RY*( 1) C 19 1.17 1.96 0.043 38. BD ( 1) C 20 - C 21 /377. RY*( 2) C 19 1.51 2.02 0.049 38. BD ( 1) C 20 - C 21 /442. RY*( 1) C 22 1.08 2.07 0.042 38. BD ( 1) C 20 - C 21 /443. RY*( 2) C 22 1.66 1.85 0.050 38. BD ( 1) C 20 - C 21 /581. BD*( 1) C 19 - C 20 2.22 1.26 0.047 38. BD ( 1) C 20 - C 21 /582. BD*( 1) C 19 - H 26 2.33 1.14 0.046 38. BD ( 1) C 20 - C 21 /585. BD*( 1) C 20 - H 25 0.81 1.15 0.027 38. BD ( 1) C 20 - C 21 /586. BD*( 1) C 21 - C 22 2.77 1.28 0.053 38. BD ( 1) C 20 - C 21 /587. BD*( 1) C 21 - H 24 0.95 1.14 0.030 38. BD ( 1) C 20 - C 21 /588. BD*( 1) C 22 - H 23 2.63 1.15 0.049 39. BD ( 2) C 20 - C 21 /378. RY*( 3) C 19 0.88 0.74 0.026 39. BD ( 2) C 20 - C 21 /447. RY*( 6) C 22 0.67 2.19 0.038 39. BD ( 2) C 20 - C 21 /577. BD*( 2) C 17 - C 22 26.63 0.27 0.075 39. BD ( 2) C 20 - C 21 /579. BD*( 2) C 18 - C 19 17.33 0.28 0.064 40. BD ( 1) C 20 - H 25 /376. RY*( 1) C 19 1.45 1.77 0.045 40. BD ( 1) C 20 - H 25 /420. RY*( 1) C 21 1.51 1.78 0.047 40. BD ( 1) C 20 - H 25 /578. BD*( 1) C 18 - C 19 3.89 1.09 0.058 40. BD ( 1) C 20 - H 25 /582. BD*( 1) C 19 - H 26 0.56 0.96 0.021 40. BD ( 1) C 20 - H 25 /583. BD*( 1) C 20 - C 21 0.50 1.08 0.021 40. BD ( 1) C 20 - H 25 /586. BD*( 1) C 21 - C 22 3.91 1.09 0.058 40. BD ( 1) C 20 - H 25 /587. BD*( 1) C 21 - H 24 0.56 0.96 0.021 41. BD ( 1) C 21 - C 22 /332. RY*( 1) C 17 1.61 1.94 0.050 41. BD ( 1) C 21 - C 22 /334. RY*( 3) C 17 0.63 1.89 0.031 41. BD ( 1) C 21 - C 22 /398. RY*( 1) C 20 1.25 1.97 0.044 41. BD ( 1) C 21 - C 22 /399. RY*( 2) C 20 1.26 2.04 0.046 41. BD ( 1) C 21 - C 22 /560. BD*( 1) C 5 - C 17 3.77 1.19 0.060 41. BD ( 1) C 21 - C 22 /576. BD*( 1) C 17 - C 22 3.01 1.23 0.054 41. BD ( 1) C 21 - C 22 /583. BD*( 1) C 20 - C 21 2.68 1.28 0.052 41. BD ( 1) C 21 - C 22 /585. BD*( 1) C 20 - H 25 2.18 1.16 0.045 41. BD ( 1) C 21 - C 22 /587. BD*( 1) C 21 - H 24 1.00 1.15 0.030 41. BD ( 1) C 21 - C 22 /588. BD*( 1) C 22 - H 23 0.99 1.16 0.030 42. BD ( 1) C 21 - H 24 /398. RY*( 1) C 20 1.26 1.77 0.042 42. BD ( 1) C 21 - H 24 /442. RY*( 1) C 22 1.50 1.88 0.048 42. BD ( 1) C 21 - H 24 /446. RY*( 5) C 22 0.58 2.89 0.037 42. BD ( 1) C 21 - H 24 /576. BD*( 1) C 17 - C 22 4.42 1.04 0.060 42. BD ( 1) C 21 - H 24 /581. BD*( 1) C 19 - C 20 3.66 1.07 0.056 42. BD ( 1) C 21 - H 24 /583. BD*( 1) C 20 - C 21 0.59 1.08 0.022 42. BD ( 1) C 21 - H 24 /585. BD*( 1) C 20 - H 25 0.54 0.96 0.020 42. BD ( 1) C 21 - H 24 /586. BD*( 1) C 21 - C 22 0.73 1.09 0.025 42. BD ( 1) C 21 - H 24 /588. BD*( 1) C 22 - H 23 0.56 0.96 0.021 43. BD ( 1) C 22 - H 23 /332. RY*( 1) C 17 1.47 1.75 0.045 43. BD ( 1) C 22 - H 23 /420. RY*( 1) C 21 1.16 1.79 0.041 43. BD ( 1) C 22 - H 23 /575. BD*( 1) C 17 - C 18 4.48 1.05 0.061 43. BD ( 1) C 22 - H 23 /576. BD*( 1) C 17 - C 22 0.52 1.05 0.021 43. BD ( 1) C 22 - H 23 /583. BD*( 1) C 20 - C 21 3.73 1.09 0.057 43. BD ( 1) C 22 - H 23 /586. BD*( 1) C 21 - C 22 0.84 1.10 0.027 43. BD ( 1) C 22 - H 23 /587. BD*( 1) C 21 - H 24 0.60 0.96 0.021 44. CR ( 1) C 1 / 88. RY*( 2) C 2 0.92 11.62 0.092 44. CR ( 1) C 1 /531. RY*( 1) H 33 0.62 11.10 0.074 44. CR ( 1) C 1 /551. BD*( 1) C 2 - O 32 0.50 10.62 0.065 45. CR ( 1) C 2 /110. RY*( 2) C 3 0.73 11.11 0.081 46. CR ( 1) C 3 / 88. RY*( 2) C 2 1.27 11.65 0.109 46. CR ( 1) C 3 /133. RY*( 3) C 4 0.78 11.14 0.083 46. CR ( 1) C 3 /499. RY*( 1) H 30 0.51 11.12 0.067 47. CR ( 1) C 4 /153. RY*( 1) C 5 0.76 10.94 0.081 47. CR ( 1) C 4 /154. RY*( 2) C 5 0.83 10.98 0.085 47. CR ( 1) C 4 /489. RY*( 1) H 28 0.60 11.42 0.074 47. CR ( 1) C 4 /494. RY*( 1) H 29 0.62 11.49 0.075 47. CR ( 1) C 4 /559. BD*( 1) C 5 - C 6 0.63 10.55 0.073 47. CR ( 1) C 4 /560. BD*( 1) C 5 - C 17 0.65 10.53 0.074 48. CR ( 1) C 5 /133. RY*( 3) C 4 0.59 11.20 0.072 48. CR ( 1) C 5 /175. RY*( 1) C 6 1.06 11.36 0.098 48. CR ( 1) C 5 /332. RY*( 1) C 17 1.01 11.35 0.096 48. CR ( 1) C 5 /561. BD*( 1) C 6 - C 7 0.78 10.64 0.082 48. CR ( 1) C 5 /562. BD*( 1) C 6 - C 11 0.73 10.64 0.079 48. CR ( 1) C 5 /575. BD*( 1) C 17 - C 18 0.75 10.65 0.080 48. CR ( 1) C 5 /576. BD*( 1) C 17 - C 22 0.71 10.64 0.078 49. CR ( 1) C 6 /154. RY*( 2) C 5 1.15 10.98 0.101 49. CR ( 1) C 6 /155. RY*( 3) C 5 0.58 11.23 0.072 49. CR ( 1) C 6 /198. RY*( 2) C 7 1.30 11.22 0.108 49. CR ( 1) C 6 /286. RY*( 2) C 11 1.31 11.25 0.109 49. CR ( 1) C 6 /556. BD*( 1) C 4 - C 5 0.73 10.44 0.079 49. CR ( 1) C 6 /560. BD*( 1) C 5 - C 17 0.77 10.53 0.081 49. CR ( 1) C 6 /564. BD*( 1) C 7 - C 8 0.55 10.64 0.069 49. CR ( 1) C 6 /572. BD*( 1) C 10 - C 11 0.57 10.63 0.070 50. CR ( 1) C 7 /175. RY*( 1) C 6 0.57 11.29 0.072 50. CR ( 1) C 7 /176. RY*( 2) C 6 1.03 11.20 0.096 50. CR ( 1) C 7 /220. RY*( 2) C 8 1.73 11.36 0.125 50. CR ( 1) C 7 /559. BD*( 1) C 5 - C 6 1.04 10.53 0.094 50. CR ( 1) C 7 /562. BD*( 1) C 6 - C 11 0.77 10.56 0.081 50. CR ( 1) C 7 /567. BD*( 1) C 8 - C 9 0.73 10.60 0.079 51. CR ( 1) C 8 /198. RY*( 2) C 7 1.16 11.20 0.102 51. CR ( 1) C 8 /242. RY*( 2) C 9 1.47 11.37 0.115 51. CR ( 1) C 8 /561. BD*( 1) C 6 - C 7 0.82 10.56 0.083 51. CR ( 1) C 8 /569. BD*( 1) C 9 - C 10 0.64 10.60 0.074 52. CR ( 1) C 9 /220. RY*( 2) C 8 1.38 11.36 0.112 52. CR ( 1) C 9 /264. RY*( 2) C 10 1.41 11.35 0.113 52. CR ( 1) C 9 /564. BD*( 1) C 7 - C 8 0.69 10.63 0.077 52. CR ( 1) C 9 /572. BD*( 1) C 10 - C 11 0.71 10.62 0.078 53. CR ( 1) C 10 /242. RY*( 2) C 9 1.50 11.37 0.116 53. CR ( 1) C 10 /286. RY*( 2) C 11 1.15 11.23 0.101 53. CR ( 1) C 10 /562. BD*( 1) C 6 - C 11 0.81 10.55 0.083 53. CR ( 1) C 10 /567. BD*( 1) C 8 - C 9 0.65 10.59 0.074 54. CR ( 1) C 11 /175. RY*( 1) C 6 0.52 11.29 0.068 54. CR ( 1) C 11 /176. RY*( 2) C 6 1.13 11.20 0.101 54. CR ( 1) C 11 /264. RY*( 2) C 10 1.71 11.36 0.124 54. CR ( 1) C 11 /308. RY*( 2) H 12 0.50 12.47 0.071 54. CR ( 1) C 11 /559. BD*( 1) C 5 - C 6 1.00 10.54 0.092 54. CR ( 1) C 11 /561. BD*( 1) C 6 - C 7 0.79 10.57 0.082 54. CR ( 1) C 11 /569. BD*( 1) C 9 - C 10 0.72 10.61 0.078 55. CR ( 1) C 17 /153. RY*( 1) C 5 0.50 10.94 0.066 55. CR ( 1) C 17 /155. RY*( 3) C 5 1.82 11.23 0.128 55. CR ( 1) C 17 /355. RY*( 2) C 18 1.26 11.23 0.106 55. CR ( 1) C 17 /443. RY*( 2) C 22 1.33 11.20 0.109 55. CR ( 1) C 17 /556. BD*( 1) C 4 - C 5 0.64 10.44 0.074 55. CR ( 1) C 17 /559. BD*( 1) C 5 - C 6 0.73 10.54 0.079 55. CR ( 1) C 17 /578. BD*( 1) C 18 - C 19 0.57 10.63 0.070 55. CR ( 1) C 17 /586. BD*( 1) C 21 - C 22 0.57 10.63 0.070 56. CR ( 1) C 18 /332. RY*( 1) C 17 0.62 11.28 0.075 56. CR ( 1) C 18 /333. RY*( 2) C 17 0.89 11.18 0.089 56. CR ( 1) C 18 /377. RY*( 2) C 19 1.71 11.36 0.124 56. CR ( 1) C 18 /484. RY*( 1) H 27 0.55 11.76 0.072 56. CR ( 1) C 18 /560. BD*( 1) C 5 - C 17 1.05 10.52 0.095 56. CR ( 1) C 18 /576. BD*( 1) C 17 - C 22 0.78 10.57 0.081 56. CR ( 1) C 18 /581. BD*( 1) C 19 - C 20 0.71 10.61 0.078 57. CR ( 1) C 19 /355. RY*( 2) C 18 1.22 11.21 0.105 57. CR ( 1) C 19 /399. RY*( 2) C 20 1.49 11.37 0.116 57. CR ( 1) C 19 /575. BD*( 1) C 17 - C 18 0.84 10.56 0.085 57. CR ( 1) C 19 /583. BD*( 1) C 20 - C 21 0.64 10.60 0.074 58. CR ( 1) C 20 /377. RY*( 2) C 19 1.39 11.36 0.112 58. CR ( 1) C 20 /421. RY*( 2) C 21 1.45 11.35 0.114 58. CR ( 1) C 20 /578. BD*( 1) C 18 - C 19 0.71 10.62 0.078 58. CR ( 1) C 20 /586. BD*( 1) C 21 - C 22 0.72 10.62 0.078 59. CR ( 1) C 21 /399. RY*( 2) C 20 1.49 11.36 0.116 59. CR ( 1) C 21 /443. RY*( 2) C 22 1.17 11.18 0.102 59. CR ( 1) C 21 /576. BD*( 1) C 17 - C 22 0.82 10.56 0.084 59. CR ( 1) C 21 /581. BD*( 1) C 19 - C 20 0.66 10.59 0.075 60. CR ( 1) C 22 /333. RY*( 2) C 17 1.03 11.18 0.096 60. CR ( 1) C 22 /421. RY*( 2) C 21 1.66 11.35 0.122 60. CR ( 1) C 22 /465. RY*( 2) H 23 0.54 12.49 0.073 60. CR ( 1) C 22 /560. BD*( 1) C 5 - C 17 1.00 10.52 0.092 60. CR ( 1) C 22 /575. BD*( 1) C 17 - C 18 0.82 10.57 0.084 60. CR ( 1) C 22 /583. BD*( 1) C 20 - C 21 0.72 10.61 0.078 61. CR ( 1) O 32 / 87. RY*( 1) C 2 6.78 19.81 0.328 61. CR ( 1) O 32 /546. BD*( 1) C 1 - C 2 0.56 19.26 0.094 62. LP*( 1) C 5 /153. RY*( 1) C 5 0.69 1.02 0.041 62. LP*( 1) C 5 /154. RY*( 2) C 5 0.59 1.06 0.038 62. LP*( 1) C 5 /178. RY*( 4) C 6 0.87 1.29 0.052 62. LP*( 1) C 5 /553. BD*( 1) C 3 - C 4 2.74 0.49 0.056 62. LP*( 1) C 5 /557. BD*( 1) C 4 - H 28 3.20 0.50 0.061 62. LP*( 1) C 5 /561. BD*( 1) C 6 - C 7 0.92 0.66 0.037 62. LP*( 1) C 5 /562. BD*( 1) C 6 - C 11 0.87 0.65 0.036 62. LP*( 1) C 5 /563. BD*( 2) C 6 - C 11 32.43 0.15 0.084 62. LP*( 1) C 5 /575. BD*( 1) C 17 - C 18 1.30 0.66 0.044 62. LP*( 1) C 5 /576. BD*( 1) C 17 - C 22 1.08 0.66 0.040 62. LP*( 1) C 5 /577. BD*( 2) C 17 - C 22 28.40 0.15 0.079 63. LP ( 1) O 32 / 62. LP*( 1) C 5 2.51 0.56 0.041 63. LP ( 1) O 32 / 87. RY*( 1) C 2 15.94 1.63 0.144 63. LP ( 1) O 32 /105. RY*( 19) C 2 0.54 3.42 0.039 63. LP ( 1) O 32 /550. BD*( 1) C 2 - C 3 3.05 1.06 0.051 64. LP ( 2) O 32 / 62. LP*( 1) C 5 17.18 0.16 0.054 64. LP ( 2) O 32 / 87. RY*( 1) C 2 1.02 1.24 0.033 64. LP ( 2) O 32 / 89. RY*( 3) C 2 1.41 2.45 0.055 64. LP ( 2) O 32 /546. BD*( 1) C 1 - C 2 19.06 0.69 0.107 64. LP ( 2) O 32 /550. BD*( 1) C 2 - C 3 16.45 0.67 0.097 552. BD*( 2) C 2 - O 32 /548. BD*( 1) C 1 - H 34 0.53 0.39 0.054 552. BD*( 2) C 2 - O 32 /554. BD*( 1) C 3 - H 30 0.59 0.38 0.055 563. BD*( 2) C 6 - C 11 /178. RY*( 4) C 6 0.57 1.14 0.050 563. BD*( 2) C 6 - C 11 /199. RY*( 3) C 7 0.51 0.74 0.038 563. BD*( 2) C 6 - C 11 /287. RY*( 3) C 11 1.89 0.89 0.081 563. BD*( 2) C 6 - C 11 /562. BD*( 1) C 6 - C 11 0.68 0.50 0.035 563. BD*( 2) C 6 - C 11 /565. BD*( 2) C 7 - C 8 145.53 0.02 0.077 563. BD*( 2) C 6 - C 11 /570. BD*( 2) C 9 - C 10 199.25 0.01 0.083 565. BD*( 2) C 7 - C 8 /221. RY*( 3) C 8 1.55 0.43 0.066 565. BD*( 2) C 7 - C 8 /238. RY*( 20) C 8 0.57 0.54 0.045 570. BD*( 2) C 9 - C 10 /243. RY*( 3) C 9 1.78 0.42 0.065 570. BD*( 2) C 9 - C 10 /253. RY*( 13) C 9 0.64 0.48 0.042 570. BD*( 2) C 9 - C 10 /265. RY*( 3) C 10 1.79 0.42 0.065 577. BD*( 2) C 17 - C 22 /335. RY*( 4) C 17 0.57 0.98 0.047 577. BD*( 2) C 17 - C 22 /356. RY*( 3) C 18 0.57 0.73 0.041 577. BD*( 2) C 17 - C 22 /444. RY*( 3) C 22 2.18 0.81 0.083 577. BD*( 2) C 17 - C 22 /559. BD*( 1) C 5 - C 6 0.60 0.47 0.032 577. BD*( 2) C 17 - C 22 /576. BD*( 1) C 17 - C 22 0.65 0.51 0.035 577. BD*( 2) C 17 - C 22 /579. BD*( 2) C 18 - C 19 242.78 0.01 0.078 577. BD*( 2) C 17 - C 22 /584. BD*( 2) C 20 - C 21 211.65 0.01 0.084 579. BD*( 2) C 18 - C 19 /356. RY*( 3) C 18 0.52 0.72 0.047 579. BD*( 2) C 18 - C 19 /378. RY*( 3) C 19 1.91 0.46 0.072 584. BD*( 2) C 20 - C 21 /400. RY*( 3) C 20 1.64 0.45 0.064 584. BD*( 2) C 20 - C 21 /422. RY*( 3) C 21 1.89 0.43 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C17H17O) 1. BD ( 1) C 1 - C 2 1.98207 -0.78519 553(v),509(v),109(v),551(g) 2. BD ( 1) C 1 - H 33 1.98647 -0.62938 550(v),551(v) 3. BD ( 1) C 1 - H 34 1.95935 -0.62990 552(v),551(v) 4. BD ( 1) C 1 - H 35 1.96849 -0.63234 552(v),551(v),90(v) 5. BD ( 1) C 2 - C 3 1.97870 -0.77569 509(v),65(v),557(v),131(v) 547(v) 6. BD ( 1) C 2 - O 32 1.99542 -1.22710 87(g),62(r),546(g) 7. BD ( 2) C 2 - O 32 1.98129 -0.52428 554(v),548(v),549(v),555(v) 8. BD ( 1) C 3 - C 4 1.96612 -0.75525 62(v),546(v),559(v),556(g) 155(v),87(v),557(g),550(g) 554(g) 9. BD ( 1) C 3 - H 30 1.95624 -0.64432 552(v),558(v),551(v),133(v) 10. BD ( 1) C 3 - H 31 1.96778 -0.64430 556(v),552(v),551(v),558(v) 11. BD ( 1) C 4 - C 5 1.97336 -0.80407 576(v),562(v),176(v),333(v) 559(g),560(g),555(v),553(g) 557(g),558(g),110(v),563(v) 12. BD ( 1) C 4 - H 28 1.93074 -0.64054 62(v),550(v),559(v),153(v) 111(v) 13. BD ( 1) C 4 - H 29 1.97433 -0.64465 560(v),554(v),154(v),155(v) 555(v) 14. BD ( 1) C 5 - C 6 1.97183 -0.84325 561(g),562(g),575(v),333(v) 572(v),560(g),564(v),197(v) 285(v),556(g),553(v),131(v) 15. BD ( 1) C 5 - C 17 1.97063 -0.83726 575(g),576(g),561(v),176(v) 586(v),354(v),578(v),131(v) 442(v),559(g),558(v),556(g) 351(g) 16. BD ( 1) C 6 - C 7 1.96959 -0.82364 559(g),562(g),560(v),564(g) 574(v),568(v),153(v),220(v) 219(v),285(v),566(g) 17. BD ( 1) C 6 - C 11 1.96790 -0.82240 559(g),561(g),556(v),572(g) 566(v),573(v),263(v),264(v) 153(v),62(v),197(v),574(g) 18. BD ( 2) C 6 - C 11 1.55076 -0.38873 62(v),565(v),570(v),199(v) 265(v),556(v),560(v) 19. BD ( 1) C 7 - C 8 1.97888 -0.84399 559(v),561(g),567(g),571(v) 175(v),241(v),242(v),566(g) 568(g),177(v),176(v) 20. BD ( 2) C 7 - C 8 1.65676 -0.38876 570(v),563(v),243(v) 21. BD ( 1) C 7 - H 16 1.97897 -0.65578 562(v),567(v),175(v),219(v) 564(g),568(v),561(g) 22. BD ( 1) C 8 - C 9 1.97991 -0.83073 564(g),566(v),573(v),569(g) 198(v),264(v),263(v),197(v) 568(g),571(g) 23. BD ( 1) C 8 - H 15 1.97773 -0.64241 561(v),569(v),197(v),241(v) 564(g),201(v),566(v),567(g) 571(v) 24. BD ( 1) C 9 - C 10 1.98005 -0.83392 572(g),574(v),568(v),567(g) 286(v),220(v),219(v),285(v) 573(g),571(g) 25. BD ( 2) C 9 - C 10 1.58184 -0.38134 563(v),565(v),221(v) 26. BD ( 1) C 9 - H 14 1.97950 -0.64656 572(v),564(v),263(v),219(v) 573(v),568(v) 27. BD ( 1) C 10 - C 11 1.97866 -0.84245 559(v),562(g),569(g),571(v) 175(v),241(v),242(v),573(g) 574(g),178(v),176(v) 28. BD ( 1) C 10 - H 13 1.97735 -0.64236 562(v),567(v),285(v),241(v) 572(g),569(g),574(v),571(v) 29. BD ( 1) C 11 - H 12 1.97859 -0.65574 561(v),569(v),175(v),263(v) 572(g),573(v) 30. BD ( 1) C 17 - C 18 1.96745 -0.82891 560(g),576(g),578(g),559(v) 588(v),582(v),154(v),376(v) 377(v),62(v),442(v),580(g) 31. BD ( 1) C 17 - C 22 1.96718 -0.82430 575(g),560(g),556(v),586(g) 580(v),587(v),154(v),420(v) 421(v),62(v),354(v),588(g) 32. BD ( 2) C 17 - C 22 1.56911 -0.38948 62(v),579(v),584(v),356(v) 422(v),559(v),556(v) 33. BD ( 1) C 18 - C 19 1.97842 -0.84353 560(v),575(g),581(g),585(v) 332(v),398(v),399(v),580(g) 582(g),333(v),335(v) 34. BD ( 2) C 18 - C 19 1.66079 -0.39132 584(v),577(v),400(v),335(v) 35. BD ( 1) C 18 - H 27 1.97832 -0.66017 576(v),581(v),332(v),376(v) 578(g),337(v),582(v),575(g) 36. BD ( 1) C 19 - C 20 1.97964 -0.83163 578(g),580(v),587(v),583(g) 355(v),421(v),420(v),354(v) 582(g),585(g) 37. BD ( 1) C 19 - H 26 1.97756 -0.64402 575(v),583(v),354(v),398(v) 578(g),359(v),580(v),581(g) 585(v) 38. BD ( 1) C 20 - C 21 1.97990 -0.83226 586(g),588(v),582(v),581(g) 443(v),377(v),376(v),442(v) 587(g),585(g) 39. BD ( 2) C 20 - C 21 1.58710 -0.38081 577(v),579(v),378(v),447(v) 40. BD ( 1) C 20 - H 25 1.97931 -0.64556 586(v),578(v),420(v),376(v) 587(v),582(v),583(g) 41. BD ( 1) C 21 - C 22 1.97861 -0.84077 560(v),576(g),583(g),585(v) 332(v),399(v),398(v),587(g) 588(g),334(v) 42. BD ( 1) C 21 - H 24 1.97736 -0.64165 576(v),581(v),442(v),398(v) 586(g),583(g),446(v),588(v) 585(v) 43. BD ( 1) C 22 - H 23 1.97858 -0.65159 575(v),583(v),332(v),420(v) 586(g),587(v),576(g) 44. CR ( 1) C 1 1.99924 -10.15439 88(v),531(v),551(v) 45. CR ( 1) C 2 1.99937 -10.27754 110(v) 46. CR ( 1) C 3 1.99917 -10.18468 88(v),133(v),499(v) 47. CR ( 1) C 4 1.99912 -10.18736 154(v),153(v),560(v),559(v) 494(v),489(v) 48. CR ( 1) C 5 1.99898 -10.25051 175(v),332(v),561(v),575(v) 562(v),576(v),133(v) 49. CR ( 1) C 6 1.99883 -10.18440 286(v),198(v),154(v),560(v) 556(v),155(v),572(v),564(v) 50. CR ( 1) C 7 1.99906 -10.17467 220(v),559(v),176(v),562(v) 567(v),175(v) 51. CR ( 1) C 8 1.99915 -10.16445 242(v),198(v),561(v),569(v) 52. CR ( 1) C 9 1.99917 -10.17525 264(v),220(v),572(v),564(v) 53. CR ( 1) C 10 1.99914 -10.16346 242(v),286(v),562(v),567(v) 54. CR ( 1) C 11 1.99907 -10.17692 264(v),176(v),559(v),561(v) 569(v),175(v),308(v) 55. CR ( 1) C 17 1.99884 -10.18319 155(v),443(v),355(v),559(v) 556(v),586(v),578(v),153(v) 56. CR ( 1) C 18 1.99907 -10.17649 377(v),560(v),333(v),576(v) 581(v),332(v),484(v) 57. CR ( 1) C 19 1.99915 -10.16542 399(v),355(v),575(v),583(v) 58. CR ( 1) C 20 1.99916 -10.17276 421(v),377(v),586(v),578(v) 59. CR ( 1) C 21 1.99914 -10.16331 399(v),443(v),576(v),581(v) 60. CR ( 1) C 22 1.99907 -10.17353 421(v),333(v),560(v),575(v) 583(v),465(v) 61. CR ( 1) O 32 1.99974 -18.99643 87(v),546(v) 62. LP*( 1) C 5 0.66977 -0.26310 563(v),577(v),557(v),553(v) 575(v),576(v),561(v),178(v) 562(v),153(g),154(g) 63. LP ( 1) O 32 1.97359 -0.81883 87(v),62(r),550(v),105(v) 64. LP ( 2) O 32 1.81454 -0.42658 62(r),546(v),550(v),89(v) 87(v) 65. RY*( 1) C 1 0.00256 0.72428 66. RY*( 2) C 1 0.00097 0.87189 67. RY*( 3) C 1 0.00041 0.94342 68. RY*( 4) C 1 0.00032 0.80907 69. RY*( 5) C 1 0.00014 1.00368 70. RY*( 6) C 1 0.00010 1.03224 71. RY*( 7) C 1 0.00008 2.94547 72. RY*( 8) C 1 0.00003 0.98449 73. RY*( 9) C 1 0.00000 2.53297 74. RY*( 10) C 1 0.00000 22.46114 75. RY*( 11) C 1 0.00000 1.10854 76. RY*( 12) C 1 0.00001 0.72540 77. RY*( 13) C 1 0.00001 1.37163 78. RY*( 14) C 1 0.00000 3.05194 79. RY*( 15) C 1 0.00000 2.30611 80. RY*( 16) C 1 0.00000 3.22842 81. RY*( 17) C 1 0.00001 0.78978 82. RY*( 18) C 1 0.00000 3.25899 83. RY*( 19) C 1 0.00001 1.27584 84. RY*( 20) C 1 0.00000 2.53399 85. RY*( 21) C 1 0.00001 0.32142 86. RY*( 22) C 1 0.00000 3.35349 87. RY*( 1) C 2 0.01600 0.81092 88. RY*( 2) C 2 0.00359 1.46287 89. RY*( 3) C 2 0.00186 2.02514 90. RY*( 4) C 2 0.00157 1.46172 91. RY*( 5) C 2 0.00084 2.12510 92. RY*( 6) C 2 0.00051 1.65322 93. RY*( 7) C 2 0.00030 1.82613 94. RY*( 8) C 2 0.00027 1.49564 95. RY*( 9) C 2 0.00012 2.32042 96. RY*( 10) C 2 0.00006 3.64604 97. RY*( 11) C 2 0.00003 0.86716 98. RY*( 12) C 2 0.00004 1.57361 99. RY*( 13) C 2 0.00001 2.45228 100. RY*( 14) C 2 0.00002 2.21139 101. RY*( 15) C 2 0.00000 18.50751 102. RY*( 16) C 2 0.00000 2.74548 103. RY*( 17) C 2 0.00001 2.59534 104. RY*( 18) C 2 0.00000 3.04959 105. RY*( 19) C 2 0.00000 2.60233 106. RY*( 20) C 2 0.00000 2.46183 107. RY*( 21) C 2 0.00000 2.78537 108. RY*( 22) C 2 0.00000 3.01233 109. RY*( 1) C 3 0.00303 0.81358 110. RY*( 2) C 3 0.00183 0.82816 111. RY*( 3) C 3 0.00141 0.71264 112. RY*( 4) C 3 0.00051 1.01759 113. RY*( 5) C 3 0.00040 1.29404 114. RY*( 6) C 3 0.00025 1.58322 115. RY*( 7) C 3 0.00019 1.42181 116. RY*( 8) C 3 0.00015 2.54962 117. RY*( 9) C 3 0.00010 1.17260 118. RY*( 10) C 3 0.00010 1.99050 119. RY*( 11) C 3 0.00007 1.92818 120. RY*( 12) C 3 0.00004 0.78657 121. RY*( 13) C 3 0.00004 3.05234 122. RY*( 14) C 3 0.00000 3.19348 123. RY*( 15) C 3 0.00001 2.97240 124. RY*( 16) C 3 0.00001 1.15673 125. RY*( 17) C 3 0.00001 2.25597 126. RY*( 18) C 3 0.00000 2.86073 127. RY*( 19) C 3 0.00001 2.36147 128. RY*( 20) C 3 0.00001 0.91279 129. RY*( 21) C 3 0.00000 22.25085 130. RY*( 22) C 3 0.00000 2.57893 131. RY*( 1) C 4 0.00573 0.80546 132. RY*( 2) C 4 0.00234 0.76091 133. RY*( 3) C 4 0.00100 0.95409 134. RY*( 4) C 4 0.00071 1.44595 135. RY*( 5) C 4 0.00042 1.20224 136. RY*( 6) C 4 0.00033 1.62985 137. RY*( 7) C 4 0.00023 1.45046 138. RY*( 8) C 4 0.00013 1.74757 139. RY*( 9) C 4 0.00011 1.55460 140. RY*( 10) C 4 0.00009 2.05069 141. RY*( 11) C 4 0.00007 1.65504 142. RY*( 12) C 4 0.00004 3.72456 143. RY*( 13) C 4 0.00004 2.02530 144. RY*( 14) C 4 0.00002 2.42658 145. RY*( 15) C 4 0.00002 1.71909 146. RY*( 16) C 4 0.00001 2.27025 147. RY*( 17) C 4 0.00000 20.41917 148. RY*( 18) C 4 0.00001 3.01303 149. RY*( 19) C 4 0.00000 1.35979 150. RY*( 20) C 4 0.00001 2.83623 151. RY*( 21) C 4 0.00000 2.74250 152. RY*( 22) C 4 0.00001 3.25172 153. RY*( 1) C 5 0.00745 0.75583 154. RY*( 2) C 5 0.00615 0.79634 155. RY*( 3) C 5 0.00345 1.04859 156. RY*( 4) C 5 0.00240 0.84637 157. RY*( 5) C 5 0.00194 0.89179 158. RY*( 6) C 5 0.00120 1.18072 159. RY*( 7) C 5 0.00080 1.71476 160. RY*( 8) C 5 0.00063 1.34330 161. RY*( 9) C 5 0.00058 1.70846 162. RY*( 10) C 5 0.00040 2.14573 163. RY*( 11) C 5 0.00027 2.26621 164. RY*( 12) C 5 0.00027 1.66791 165. RY*( 13) C 5 0.00019 2.60666 166. RY*( 14) C 5 0.00010 2.81340 167. RY*( 15) C 5 0.00007 2.43618 168. RY*( 16) C 5 0.00007 2.72327 169. RY*( 17) C 5 0.00004 3.65112 170. RY*( 18) C 5 0.00002 2.88915 171. RY*( 19) C 5 0.00002 2.93059 172. RY*( 20) C 5 0.00001 3.10216 173. RY*( 21) C 5 0.00000 20.58269 174. RY*( 22) C 5 0.00000 3.04604 175. RY*( 1) C 6 0.00745 1.11140 176. RY*( 2) C 6 0.00634 1.02089 177. RY*( 3) C 6 0.00140 1.02915 178. RY*( 4) C 6 0.00137 1.02340 179. RY*( 5) C 6 0.00101 0.91740 180. RY*( 6) C 6 0.00080 1.20114 181. RY*( 7) C 6 0.00051 1.99535 182. RY*( 8) C 6 0.00049 2.41123 183. RY*( 9) C 6 0.00038 1.31858 184. RY*( 10) C 6 0.00029 2.19184 185. RY*( 11) C 6 0.00022 2.44228 186. RY*( 12) C 6 0.00017 2.50537 187. RY*( 13) C 6 0.00010 3.09815 188. RY*( 14) C 6 0.00009 1.73765 189. RY*( 15) C 6 0.00005 3.26013 190. RY*( 16) C 6 0.00006 3.15978 191. RY*( 17) C 6 0.00003 1.96451 192. RY*( 18) C 6 0.00000 1.08800 193. RY*( 19) C 6 0.00001 2.73989 194. RY*( 20) C 6 0.00001 3.17810 195. RY*( 21) C 6 0.00000 19.51575 196. RY*( 22) C 6 0.00000 3.39169 197. RY*( 1) C 7 0.00568 1.22804 198. RY*( 2) C 7 0.00216 1.03839 199. RY*( 3) C 7 0.00120 0.62046 200. RY*( 4) C 7 0.00068 1.79276 201. RY*( 5) C 7 0.00050 2.38386 202. RY*( 6) C 7 0.00046 1.86444 203. RY*( 7) C 7 0.00026 1.70918 204. RY*( 8) C 7 0.00019 2.30308 205. RY*( 9) C 7 0.00009 0.89640 206. RY*( 10) C 7 0.00004 1.85275 207. RY*( 11) C 7 0.00005 3.26704 208. RY*( 12) C 7 0.00005 2.43723 209. RY*( 13) C 7 0.00001 3.47576 210. RY*( 14) C 7 0.00002 1.81323 211. RY*( 15) C 7 0.00001 2.57929 212. RY*( 16) C 7 0.00002 1.34535 213. RY*( 17) C 7 0.00000 2.57641 214. RY*( 18) C 7 0.00001 2.81951 215. RY*( 19) C 7 0.00001 1.27128 216. RY*( 20) C 7 0.00000 3.18765 217. RY*( 21) C 7 0.00000 17.20618 218. RY*( 22) C 7 0.00000 3.36455 219. RY*( 1) C 8 0.00618 1.12947 220. RY*( 2) C 8 0.00217 1.18464 221. RY*( 3) C 8 0.00074 0.32650 222. RY*( 4) C 8 0.00065 2.04497 223. RY*( 5) C 8 0.00039 2.06379 224. RY*( 6) C 8 0.00028 2.68106 225. RY*( 7) C 8 0.00013 1.52793 226. RY*( 8) C 8 0.00010 3.39832 227. RY*( 9) C 8 0.00005 1.65037 228. RY*( 10) C 8 0.00005 2.94883 229. RY*( 11) C 8 0.00003 3.05786 230. RY*( 12) C 8 0.00003 1.79911 231. RY*( 13) C 8 0.00001 2.14485 232. RY*( 14) C 8 0.00000 18.00105 233. RY*( 15) C 8 0.00000 2.19743 234. RY*( 16) C 8 0.00001 1.45999 235. RY*( 17) C 8 0.00000 2.38885 236. RY*( 18) C 8 0.00000 2.36436 237. RY*( 19) C 8 0.00000 1.04354 238. RY*( 20) C 8 0.00001 0.43799 239. RY*( 21) C 8 0.00000 2.53859 240. RY*( 22) C 8 0.00000 3.25275 241. RY*( 1) C 9 0.00609 1.11512 242. RY*( 2) C 9 0.00205 1.20201 243. RY*( 3) C 9 0.00063 0.31861 244. RY*( 4) C 9 0.00060 1.91854 245. RY*( 5) C 9 0.00056 1.56596 246. RY*( 6) C 9 0.00038 2.65698 247. RY*( 7) C 9 0.00014 1.40575 248. RY*( 8) C 9 0.00010 4.28310 249. RY*( 9) C 9 0.00004 3.29995 250. RY*( 10) C 9 0.00003 2.18792 251. RY*( 11) C 9 0.00001 3.01961 252. RY*( 12) C 9 0.00002 2.02601 253. RY*( 13) C 9 0.00001 0.37871 254. RY*( 14) C 9 0.00001 1.94511 255. RY*( 15) C 9 0.00000 1.21917 256. RY*( 16) C 9 0.00000 2.89905 257. RY*( 17) C 9 0.00001 1.63983 258. RY*( 18) C 9 0.00000 1.56946 259. RY*( 19) C 9 0.00000 2.68389 260. RY*( 20) C 9 0.00000 0.61861 261. RY*( 21) C 9 0.00000 18.54525 262. RY*( 22) C 9 0.00000 3.18134 263. RY*( 1) C 10 0.00623 1.12855 264. RY*( 2) C 10 0.00222 1.17971 265. RY*( 3) C 10 0.00082 0.32163 266. RY*( 4) C 10 0.00065 2.03326 267. RY*( 5) C 10 0.00040 2.05858 268. RY*( 6) C 10 0.00028 2.70003 269. RY*( 7) C 10 0.00013 1.44479 270. RY*( 8) C 10 0.00010 4.04922 271. RY*( 9) C 10 0.00005 1.86922 272. RY*( 10) C 10 0.00004 0.92618 273. RY*( 11) C 10 0.00004 1.93033 274. RY*( 12) C 10 0.00002 2.83049 275. RY*( 13) C 10 0.00001 0.88561 276. RY*( 14) C 10 0.00001 2.77184 277. RY*( 15) C 10 0.00001 2.80852 278. RY*( 16) C 10 0.00000 1.45564 279. RY*( 17) C 10 0.00000 1.58468 280. RY*( 18) C 10 0.00000 2.67844 281. RY*( 19) C 10 0.00000 17.84082 282. RY*( 20) C 10 0.00000 2.66875 283. RY*( 21) C 10 0.00001 1.24753 284. RY*( 22) C 10 0.00000 3.21959 285. RY*( 1) C 11 0.00538 1.22858 286. RY*( 2) C 11 0.00205 1.06394 287. RY*( 3) C 11 0.00122 0.77524 288. RY*( 4) C 11 0.00073 1.62625 289. RY*( 5) C 11 0.00054 1.78591 290. RY*( 6) C 11 0.00047 1.90367 291. RY*( 7) C 11 0.00027 1.72869 292. RY*( 8) C 11 0.00022 2.19267 293. RY*( 9) C 11 0.00009 2.10891 294. RY*( 10) C 11 0.00007 1.34662 295. RY*( 11) C 11 0.00005 2.18234 296. RY*( 12) C 11 0.00003 0.77913 297. RY*( 13) C 11 0.00002 2.05954 298. RY*( 14) C 11 0.00003 2.40663 299. RY*( 15) C 11 0.00003 3.13713 300. RY*( 16) C 11 0.00002 2.82357 301. RY*( 17) C 11 0.00000 0.63957 302. RY*( 18) C 11 0.00000 3.03447 303. RY*( 19) C 11 0.00000 19.38409 304. RY*( 20) C 11 0.00000 2.68830 305. RY*( 21) C 11 0.00000 2.74627 306. RY*( 22) C 11 0.00000 3.56167 307. RY*( 1) H 12 0.00099 0.58045 308. RY*( 2) H 12 0.00033 2.29637 309. RY*( 3) H 12 0.00020 1.88320 310. RY*( 4) H 12 0.00006 2.67514 311. RY*( 5) H 12 0.00005 2.59810 312. RY*( 1) H 13 0.00044 1.25237 313. RY*( 2) H 13 0.00020 1.80425 314. RY*( 3) H 13 0.00017 1.84900 315. RY*( 4) H 13 0.00005 2.49802 316. RY*( 5) H 13 0.00003 2.48817 317. RY*( 1) H 14 0.00031 1.12635 318. RY*( 2) H 14 0.00018 1.80357 319. RY*( 3) H 14 0.00017 2.01365 320. RY*( 4) H 14 0.00005 2.43299 321. RY*( 5) H 14 0.00004 2.46254 322. RY*( 1) H 15 0.00044 1.26786 323. RY*( 2) H 15 0.00021 1.81029 324. RY*( 3) H 15 0.00017 1.83002 325. RY*( 4) H 15 0.00005 2.50083 326. RY*( 5) H 15 0.00003 2.48680 327. RY*( 1) H 16 0.00132 0.63861 328. RY*( 2) H 16 0.00028 2.28342 329. RY*( 3) H 16 0.00022 1.86572 330. RY*( 4) H 16 0.00005 2.72922 331. RY*( 5) H 16 0.00005 2.51530 332. RY*( 1) C 17 0.00793 1.10117 333. RY*( 2) C 17 0.00543 1.00384 334. RY*( 3) C 17 0.00150 1.04964 335. RY*( 4) C 17 0.00132 0.86901 336. RY*( 5) C 17 0.00104 0.75963 337. RY*( 6) C 17 0.00082 1.79511 338. RY*( 7) C 17 0.00068 1.33789 339. RY*( 8) C 17 0.00059 1.79383 340. RY*( 9) C 17 0.00048 2.14694 341. RY*( 10) C 17 0.00030 2.34598 342. RY*( 11) C 17 0.00021 2.63587 343. RY*( 12) C 17 0.00019 1.66646 344. RY*( 13) C 17 0.00011 1.67569 345. RY*( 14) C 17 0.00009 2.86676 346. RY*( 15) C 17 0.00005 3.44016 347. RY*( 16) C 17 0.00006 3.25925 348. RY*( 17) C 17 0.00004 2.42379 349. RY*( 18) C 17 0.00001 3.15917 350. RY*( 19) C 17 0.00001 3.05910 351. RY*( 20) C 17 0.00000 20.73664 352. RY*( 21) C 17 0.00001 2.72334 353. RY*( 22) C 17 0.00000 0.60640 354. RY*( 1) C 18 0.00589 1.19258 355. RY*( 2) C 18 0.00204 1.04608 356. RY*( 3) C 18 0.00124 0.61712 357. RY*( 4) C 18 0.00070 1.75115 358. RY*( 5) C 18 0.00052 1.72068 359. RY*( 6) C 18 0.00047 2.37623 360. RY*( 7) C 18 0.00027 1.71094 361. RY*( 8) C 18 0.00020 2.39280 362. RY*( 9) C 18 0.00012 1.83224 363. RY*( 10) C 18 0.00007 1.26741 364. RY*( 11) C 18 0.00003 2.02996 365. RY*( 12) C 18 0.00003 1.92839 366. RY*( 13) C 18 0.00003 2.97075 367. RY*( 14) C 18 0.00001 2.84172 368. RY*( 15) C 18 0.00001 2.37357 369. RY*( 16) C 18 0.00001 5.63769 370. RY*( 17) C 18 0.00000 14.78703 371. RY*( 18) C 18 0.00001 2.69026 372. RY*( 19) C 18 0.00001 2.34736 373. RY*( 20) C 18 0.00001 2.40451 374. RY*( 21) C 18 0.00001 2.21840 375. RY*( 22) C 18 0.00001 3.00507 376. RY*( 1) C 19 0.00636 1.12502 377. RY*( 2) C 19 0.00219 1.18461 378. RY*( 3) C 19 0.00086 0.35558 379. RY*( 4) C 19 0.00065 2.01266 380. RY*( 5) C 19 0.00046 2.01900 381. RY*( 6) C 19 0.00030 2.66698 382. RY*( 7) C 19 0.00013 2.17252 383. RY*( 8) C 19 0.00013 1.53230 384. RY*( 9) C 19 0.00006 2.07394 385. RY*( 10) C 19 0.00004 1.16986 386. RY*( 11) C 19 0.00004 3.59138 387. RY*( 12) C 19 0.00001 1.81419 388. RY*( 13) C 19 0.00001 0.59436 389. RY*( 14) C 19 0.00002 2.56988 390. RY*( 15) C 19 0.00001 2.56667 391. RY*( 16) C 19 0.00001 3.42546 392. RY*( 17) C 19 0.00001 0.93992 393. RY*( 18) C 19 0.00000 3.09707 394. RY*( 19) C 19 0.00000 17.80300 395. RY*( 20) C 19 0.00001 2.03158 396. RY*( 21) C 19 0.00001 2.36594 397. RY*( 22) C 19 0.00000 2.57302 398. RY*( 1) C 20 0.00610 1.12471 399. RY*( 2) C 20 0.00207 1.20160 400. RY*( 3) C 20 0.00068 0.35459 401. RY*( 4) C 20 0.00061 1.89104 402. RY*( 5) C 20 0.00056 1.53140 403. RY*( 6) C 20 0.00038 2.66279 404. RY*( 7) C 20 0.00013 1.35613 405. RY*( 8) C 20 0.00009 4.43812 406. RY*( 9) C 20 0.00004 3.33049 407. RY*( 10) C 20 0.00003 2.32950 408. RY*( 11) C 20 0.00003 1.93791 409. RY*( 12) C 20 0.00002 2.27489 410. RY*( 13) C 20 0.00001 0.51124 411. RY*( 14) C 20 0.00000 2.44205 412. RY*( 15) C 20 0.00000 3.00369 413. RY*( 16) C 20 0.00001 1.70126 414. RY*( 17) C 20 0.00000 0.84199 415. RY*( 18) C 20 0.00000 2.06939 416. RY*( 19) C 20 0.00000 1.33208 417. RY*( 20) C 20 0.00000 2.63446 418. RY*( 21) C 20 0.00001 3.18650 419. RY*( 22) C 20 0.00000 17.53387 420. RY*( 1) C 21 0.00621 1.13821 421. RY*( 2) C 21 0.00217 1.18036 422. RY*( 3) C 21 0.00080 0.33152 423. RY*( 4) C 21 0.00067 1.95980 424. RY*( 5) C 21 0.00040 2.03363 425. RY*( 6) C 21 0.00030 2.60700 426. RY*( 7) C 21 0.00013 1.66191 427. RY*( 8) C 21 0.00010 4.09103 428. RY*( 9) C 21 0.00005 1.79091 429. RY*( 10) C 21 0.00004 1.69685 430. RY*( 11) C 21 0.00003 1.34921 431. RY*( 12) C 21 0.00004 1.41606 432. RY*( 13) C 21 0.00001 2.39039 433. RY*( 14) C 21 0.00001 2.92254 434. RY*( 15) C 21 0.00001 3.30671 435. RY*( 16) C 21 0.00000 2.50696 436. RY*( 17) C 21 0.00001 1.47694 437. RY*( 18) C 21 0.00001 1.93042 438. RY*( 19) C 21 0.00001 0.78692 439. RY*( 20) C 21 0.00000 17.26429 440. RY*( 21) C 21 0.00001 2.77354 441. RY*( 22) C 21 0.00000 3.08627 442. RY*( 1) C 22 0.00570 1.23700 443. RY*( 2) C 22 0.00211 1.01716 444. RY*( 3) C 22 0.00148 0.69233 445. RY*( 4) C 22 0.00076 1.72571 446. RY*( 5) C 22 0.00051 2.24837 447. RY*( 6) C 22 0.00046 1.81152 448. RY*( 7) C 22 0.00029 1.49208 449. RY*( 8) C 22 0.00021 2.28726 450. RY*( 9) C 22 0.00013 1.07784 451. RY*( 10) C 22 0.00006 1.60265 452. RY*( 11) C 22 0.00005 3.30704 453. RY*( 12) C 22 0.00004 1.79046 454. RY*( 13) C 22 0.00005 1.38121 455. RY*( 14) C 22 0.00003 2.03662 456. RY*( 15) C 22 0.00002 2.13807 457. RY*( 16) C 22 0.00001 3.28824 458. RY*( 17) C 22 0.00000 17.88601 459. RY*( 18) C 22 0.00001 2.99831 460. RY*( 19) C 22 0.00000 2.33488 461. RY*( 20) C 22 0.00001 2.98646 462. RY*( 21) C 22 0.00001 2.77620 463. RY*( 22) C 22 0.00000 3.22470 464. RY*( 1) H 23 0.00095 0.59725 465. RY*( 2) H 23 0.00031 2.31787 466. RY*( 3) H 23 0.00020 1.86865 467. RY*( 4) H 23 0.00005 2.71651 468. RY*( 5) H 23 0.00004 2.58365 469. RY*( 1) H 24 0.00045 1.17415 470. RY*( 2) H 24 0.00020 1.80549 471. RY*( 3) H 24 0.00017 1.86642 472. RY*( 4) H 24 0.00005 2.47403 473. RY*( 5) H 24 0.00004 2.57219 474. RY*( 1) H 25 0.00032 1.10955 475. RY*( 2) H 25 0.00019 1.80325 476. RY*( 3) H 25 0.00017 2.01311 477. RY*( 4) H 25 0.00004 2.47094 478. RY*( 5) H 25 0.00005 2.43967 479. RY*( 1) H 26 0.00041 1.24737 480. RY*( 2) H 26 0.00021 1.80797 481. RY*( 3) H 26 0.00019 1.87651 482. RY*( 4) H 26 0.00004 2.48636 483. RY*( 5) H 26 0.00004 2.42206 484. RY*( 1) H 27 0.00068 1.58475 485. RY*( 2) H 27 0.00022 1.79300 486. RY*( 3) H 27 0.00018 1.60064 487. RY*( 4) H 27 0.00006 2.58440 488. RY*( 5) H 27 0.00005 2.48393 489. RY*( 1) H 28 0.00086 1.23086 490. RY*( 2) H 28 0.00025 1.66343 491. RY*( 3) H 28 0.00014 2.10740 492. RY*( 4) H 28 0.00008 1.87624 493. RY*( 5) H 28 0.00004 2.82783 494. RY*( 1) H 29 0.00083 1.30525 495. RY*( 2) H 29 0.00024 1.58942 496. RY*( 3) H 29 0.00010 2.19851 497. RY*( 4) H 29 0.00009 2.12169 498. RY*( 5) H 29 0.00005 2.57451 499. RY*( 1) H 30 0.00086 0.93418 500. RY*( 2) H 30 0.00015 2.03347 501. RY*( 3) H 30 0.00012 1.74318 502. RY*( 4) H 30 0.00011 1.96613 503. RY*( 5) H 30 0.00004 2.77526 504. RY*( 1) H 31 0.00064 0.74630 505. RY*( 2) H 31 0.00017 1.99109 506. RY*( 3) H 31 0.00013 2.00345 507. RY*( 4) H 31 0.00008 2.05396 508. RY*( 5) H 31 0.00003 2.66201 509. RY*( 1) O 32 0.00536 0.67544 510. RY*( 2) O 32 0.00093 0.68987 511. RY*( 3) O 32 0.00086 0.68391 512. RY*( 4) O 32 0.00027 1.71680 513. RY*( 5) O 32 0.00015 1.25681 514. RY*( 6) O 32 0.00013 1.47007 515. RY*( 7) O 32 0.00008 2.23967 516. RY*( 8) O 32 0.00006 1.92165 517. RY*( 9) O 32 0.00005 1.65093 518. RY*( 10) O 32 0.00004 2.18758 519. RY*( 11) O 32 0.00002 1.48365 520. RY*( 12) O 32 0.00000 4.80866 521. RY*( 13) O 32 0.00001 1.68740 522. RY*( 14) O 32 0.00000 6.63327 523. RY*( 15) O 32 0.00000 4.87582 524. RY*( 16) O 32 0.00000 6.17175 525. RY*( 17) O 32 0.00001 1.48796 526. RY*( 18) O 32 0.00000 6.69094 527. RY*( 19) O 32 0.00000 49.09474 528. RY*( 20) O 32 0.00001 6.53101 529. RY*( 21) O 32 0.00001 4.86875 530. RY*( 22) O 32 0.00000 6.05488 531. RY*( 1) H 33 0.00108 0.94723 532. RY*( 2) H 33 0.00014 2.02984 533. RY*( 3) H 33 0.00013 1.83244 534. RY*( 4) H 33 0.00008 2.01226 535. RY*( 5) H 33 0.00002 2.20598 536. RY*( 1) H 34 0.00066 0.77803 537. RY*( 2) H 34 0.00012 1.81589 538. RY*( 3) H 34 0.00012 1.83313 539. RY*( 4) H 34 0.00007 2.09855 540. RY*( 5) H 34 0.00002 2.39943 541. RY*( 1) H 35 0.00063 0.67995 542. RY*( 2) H 35 0.00012 1.85411 543. RY*( 3) H 35 0.00011 1.83372 544. RY*( 4) H 35 0.00007 2.14323 545. RY*( 5) H 35 0.00003 2.45387 546. BD*( 1) C 1 - C 2 0.04431 0.26755 547. BD*( 1) C 1 - H 33 0.00409 0.28632 548. BD*( 1) C 1 - H 34 0.00483 0.26215 549. BD*( 1) C 1 - H 35 0.00493 0.26614 550. BD*( 1) C 2 - C 3 0.06246 0.24403 551. BD*( 1) C 2 - O 32 0.01655 0.46766 552. BD*( 2) C 2 - O 32 0.10593 -0.12532 554(v),548(v) 553. BD*( 1) C 3 - C 4 0.01249 0.22583 554. BD*( 1) C 3 - H 30 0.01277 0.25189 555. BD*( 1) C 3 - H 31 0.00964 0.26055 556. BD*( 1) C 4 - C 5 0.02540 0.25477 557. BD*( 1) C 4 - H 28 0.01314 0.23852 558. BD*( 1) C 4 - H 29 0.01342 0.26220 559. BD*( 1) C 5 - C 6 0.03013 0.35887 560. BD*( 1) C 5 - C 17 0.03124 0.34526 561. BD*( 1) C 6 - C 7 0.02655 0.39352 562. BD*( 1) C 6 - C 11 0.02687 0.38778 563. BD*( 2) C 6 - C 11 0.41071 -0.11547 570(v),565(v),577(r),62(v) 287(g),562(g),178(g),199(v) 564. BD*( 1) C 7 - C 8 0.01414 0.45266 565. BD*( 2) C 7 - C 8 0.23789 -0.09873 570(v),563(v),221(g),238(g) 566. BD*( 1) C 7 - H 16 0.01342 0.30809 567. BD*( 1) C 8 - C 9 0.01572 0.42824 568. BD*( 1) C 8 - H 15 0.01357 0.31225 569. BD*( 1) C 9 - C 10 0.01560 0.43505 570. BD*( 2) C 9 - C 10 0.28155 -0.10049 565(v),563(v),265(g),243(g) 253(g) 571. BD*( 1) C 9 - H 14 0.01259 0.31501 572. BD*( 1) C 10 - C 11 0.01437 0.44696 573. BD*( 1) C 10 - H 13 0.01373 0.31180 574. BD*( 1) C 11 - H 12 0.01312 0.31194 575. BD*( 1) C 17 - C 18 0.02709 0.39558 576. BD*( 1) C 17 - C 22 0.02658 0.39364 577. BD*( 2) C 17 - C 22 0.40425 -0.11444 579(v),584(v),563(r),62(v) 444(g),576(g),356(v),335(g) 559(v) 578. BD*( 1) C 18 - C 19 0.01439 0.44550 579. BD*( 2) C 18 - C 19 0.26744 -0.10393 584(v),577(v),378(g),356(g) 580. BD*( 1) C 18 - H 27 0.01399 0.29954 581. BD*( 1) C 19 - C 20 0.01562 0.43071 582. BD*( 1) C 19 - H 26 0.01343 0.31103 583. BD*( 1) C 20 - C 21 0.01561 0.43485 584. BD*( 2) C 20 - C 21 0.28879 -0.10006 579(v),577(v),422(g),400(g) 585. BD*( 1) C 20 - H 25 0.01268 0.31564 586. BD*( 1) C 21 - C 22 0.01438 0.44666 587. BD*( 1) C 21 - H 24 0.01365 0.31253 588. BD*( 1) C 22 - H 23 0.01290 0.31516 ------------------------------- Total Lewis 122.43121 ( 97.1676%) Valence non-Lewis 3.31175 ( 2.6284%) Rydberg non-Lewis 0.25704 ( 0.2040%) ------------------------------- Total unit 1 126.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C17H17O1(1+)\ESSELMAN\16- Apr-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C17H 17O(+1)\\1,1\C\C,1,1.501212007\C,2,1.519135221,1,118.5572538\C,3,1.535 804582,2,110.4653547,1,164.1325214,0\C,4,1.501345566,3,115.3309513,2,4 6.69132978,0\C,5,1.439703106,4,119.7025361,3,-132.5542779,0\C,6,1.4157 71421,5,121.5884981,4,33.25502094,0\C,7,1.379044048,6,120.6903519,5,-1 78.32675,0\C,8,1.397318625,7,120.096018,6,1.76481992,0\C,9,1.392148649 ,8,120.3316729,7,-0.71185719,0\C,10,1.383493405,9,119.9703621,8,-0.841 91043,0\H,11,1.080717913,10,119.4960398,9,177.4754636,0\H,10,1.0824188 73,9,120.1798432,8,178.6116437,0\H,9,1.08324506,8,119.7777915,7,179.02 52564,0\H,8,1.082424624,7,119.9136869,6,-177.9057512,0\H,7,1.080677319 ,6,119.9268461,11,-177.0000187,0\C,5,1.447748919,4,119.2031907,3,56.72 756204,0\C,17,1.412033361,5,121.4093917,4,29.23020245,0\C,18,1.3824701 07,17,120.5664722,5,179.5818788,0\C,19,1.395358825,18,120.0680704,17,2 .19733339,0\C,20,1.392919471,19,120.2485669,18,-0.73812562,0\C,21,1.38 3859748,20,120.0353713,19,-1.04890268,0\H,22,1.081487801,21,119.952324 8,20,177.4219059,0\H,21,1.082529075,20,120.1415285,19,178.5943317,0\H, 20,1.083124151,19,119.8152359,18,179.0079158,0\H,19,1.082569563,18,119 .8686968,17,-177.6107573,0\H,18,1.082275762,17,120.2884093,22,-178.182 9766,0\H,4,1.09721052,3,108.8944635,2,166.8592675,0\H,4,1.087757551,3, 110.0478845,2,-78.18683231,0\H,3,1.094637885,4,112.1339938,5,-72.48845 582,0\H,3,1.092472304,4,110.5218325,5,169.7137562,0\O,2,1.215657351,1, 122.6930325,3,-178.9931721,0\H,1,1.087523542,2,110.4799916,3,169.80466 45,0\H,1,1.094691213,2,109.1129927,3,-69.93128321,0\H,1,1.092873799,2, 110.6320387,3,47.25514846,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-73 3.2343634\RMSD=6.043e-09\Dipole=0.8062679,0.1234782,-0.1514656\Quadrup ole=-7.1989835,6.4120789,0.7869046,-5.1061608,-12.4175654,0.395176\PG= C01 [X(C17H17O1)]\\@ The archive entry for this job was punched. IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 49 minutes 18.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 5.9 seconds. File lengths (MBytes): RWF= 184 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 16 07:06:06 2026.