Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124561/Gau-5389.inp" -scrdir="/scratch/webmo-13362/124561/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5390. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------- N,N'-dimesitylethanediimine --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 N 3 B17 2 A16 1 D15 0 C 18 B18 3 A17 2 D16 0 C 19 B19 18 A18 3 D17 0 N 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 H 28 B28 27 A27 26 D26 0 H 28 B29 27 A28 26 D27 0 H 28 B30 27 A29 26 D28 0 H 26 B31 25 A30 24 D29 0 C 25 B32 24 A31 23 D30 0 H 33 B33 25 A32 24 D31 0 H 33 B34 25 A33 24 D32 0 H 33 B35 25 A34 24 D33 0 H 24 B36 23 A35 22 D34 0 C 23 B37 22 A36 21 D35 0 H 38 B38 23 A37 22 D36 0 H 38 B39 23 A38 22 D37 0 H 38 B40 23 A39 22 D38 0 H 20 B41 19 A40 18 D39 0 H 19 B42 18 A41 3 D40 0 H 1 B43 2 A42 3 D41 0 H 1 B44 2 A43 3 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.5059 B2 1.41009 B3 1.40843 B4 1.39577 B5 1.39093 B6 1.395 B7 1.08564 B8 1.50769 B9 1.09139 B10 1.09222 B11 1.09483 B12 1.08561 B13 1.51152 B14 1.09328 B15 1.09133 B16 1.09097 B17 1.40907 B18 1.27327 B19 1.46265 B20 1.27329 B21 1.40903 B22 1.41075 B23 1.38869 B24 1.39562 B25 1.39029 B26 1.39639 B27 1.51153 B28 1.0913 B29 1.09099 B30 1.0933 B31 1.08554 B32 1.50772 B33 1.09279 B34 1.09451 B35 1.09115 B36 1.08573 B37 1.50592 B38 1.09221 B39 1.09391 B40 1.09076 B41 1.09426 B42 1.09428 B43 1.09221 B44 1.09392 B45 1.09077 A1 120.29088 A2 120.29177 A3 118.25546 A4 122.58494 A5 117.81402 A6 119.34155 A7 121.24166 A8 111.42183 A9 111.40664 A10 111.08734 A11 118.31654 A12 122.82569 A13 112.36212 A14 111.91646 A15 110.00048 A16 116.69569 A17 121.29253 A18 119.98484 A19 119.99371 A20 121.28797 A21 116.67535 A22 118.98768 A23 121.99305 A24 117.81489 A25 122.59427 A26 118.81825 A27 111.9238 A28 109.99741 A29 112.35989 A30 119.086 A31 120.84318 A32 111.40634 A33 111.14636 A34 111.37572 A35 118.64802 A36 120.27042 A37 110.91021 A38 111.60133 A39 110.75075 A40 116.069 A41 123.93034 A42 110.90902 A43 111.60319 A44 110.75255 D1 177.97788 D2 1.72803 D3 0.74736 D4 -1.82893 D5 -178.57816 D6 178.02061 D7 22.30854 D8 143.0747 D9 -97.44426 D10 -178.66295 D11 -175.23713 D12 -85.52755 D13 35.14218 D14 155.1859 D15 2.80071 D16 -128.70157 D17 -178.56702 D18 179.46519 D19 -178.54482 D20 -128.80007 D21 -178.23248 D22 1.95367 D23 0.36512 D24 -1.73065 D25 177.83967 D26 -142.09332 D27 -22.05281 D28 97.227 D29 177.70474 D30 -179.81762 D31 -46.09667 D32 73.33558 D33 -166.72828 D34 -178.97683 D35 2.83542 D36 -49.73538 D37 68.9196 D38 -170.81844 D39 -1.68296 D40 2.67454 D41 -49.5625 D42 69.09605 D43 -170.64838 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 1.505904 3 6 0 1.217580 0.000000 2.217141 4 6 0 1.217984 0.042912 3.624921 5 6 0 -0.011193 0.047864 4.286194 6 6 0 -1.225709 -0.003057 3.610146 7 6 0 -1.194145 -0.021598 2.215631 8 1 0 -2.128190 -0.037727 1.662543 9 6 0 -2.535152 -0.040591 4.356534 10 1 0 -2.430254 0.360934 5.365942 11 1 0 -3.304885 0.537438 3.840457 12 1 0 -2.906894 -1.066265 4.448472 13 1 0 -0.012437 0.103206 5.370395 14 6 0 2.485677 0.150747 4.441024 15 1 0 2.942959 -0.824174 4.629910 16 1 0 3.236907 0.769157 3.946838 17 1 0 2.267416 0.597406 5.412148 18 7 0 2.398389 0.061511 1.450727 19 6 0 3.344374 -0.772664 1.625344 20 6 0 4.570520 -0.663289 0.835447 21 7 0 5.520690 -1.491213 1.017092 22 6 0 6.725426 -1.392869 0.292995 23 6 0 7.173557 -2.564268 -0.352924 24 6 0 8.374552 -2.531308 -1.049331 25 6 0 9.170966 -1.386189 -1.096141 26 6 0 8.729422 -0.260413 -0.410158 27 6 0 7.517434 -0.228977 0.282662 28 6 0 7.143743 1.024266 1.040599 29 1 0 6.644376 0.796372 1.983804 30 1 0 8.039334 1.605316 1.265450 31 1 0 6.474183 1.672186 0.468598 32 1 0 9.350776 0.629666 -0.401430 33 6 0 10.468627 -1.377983 -1.863746 34 1 0 11.062089 -2.271155 -1.653435 35 1 0 10.288747 -1.356598 -2.943159 36 1 0 11.073402 -0.505020 -1.613184 37 1 0 8.705910 -3.431203 -1.558450 38 6 0 6.346023 -3.821523 -0.304940 39 1 0 6.046204 -4.051989 0.719713 40 1 0 5.423739 -3.718946 -0.884166 41 1 0 6.903986 -4.667104 -0.709201 42 1 0 4.594674 0.141008 0.093877 43 1 0 3.300962 -1.606057 2.333167 44 1 0 0.661774 0.776552 -0.389792 45 1 0 0.362896 -0.950134 -0.402755 46 1 0 -1.006441 0.165742 -0.386494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505904 0.000000 3 C 2.529469 1.410092 0.000000 4 C 3.824314 2.444496 1.408434 0.000000 5 C 4.286476 2.780724 2.406897 1.395773 0.000000 6 C 3.812548 2.435201 2.812496 2.444170 1.390929 7 C 2.517036 1.389302 2.411822 2.794392 2.385672 8 H 2.700864 2.134281 3.391634 3.879989 3.372321 9 C 5.040637 3.815066 4.319913 3.824691 2.526488 10 H 5.901673 4.575620 4.832382 4.054866 2.667532 11 H 5.095117 4.081818 4.834944 4.554927 3.359579 12 H 5.419950 4.271494 4.809059 4.350072 3.106880 13 H 5.371401 3.865889 3.386238 2.136411 1.085614 14 C 5.091563 3.849187 2.564460 1.511522 2.503780 15 H 5.547643 4.370319 3.078580 2.176552 3.099291 16 H 5.162044 4.126418 2.767876 2.169588 3.344484 17 H 5.898255 4.555964 3.415717 2.145449 2.600351 18 N 2.803687 2.399812 1.409071 2.474029 3.721040 19 C 3.797840 3.434547 2.338907 3.030678 4.360415 20 C 4.693354 4.666810 3.686629 4.418074 5.779747 21 N 5.808288 5.739396 4.709627 5.259999 6.607383 22 C 6.874394 6.974424 5.998232 6.595083 7.962624 23 C 7.626267 7.841596 6.975268 7.621646 8.942330 24 C 8.811455 9.114267 8.264357 8.927021 10.268431 25 C 9.339682 9.633212 8.726723 9.358455 10.739556 26 C 8.742932 8.941025 7.962304 8.532032 9.927190 27 C 7.526230 7.619749 6.594149 7.136364 8.531420 28 C 7.291435 7.231783 6.128032 6.538837 7.917092 29 H 6.979786 6.708974 5.489879 5.718977 7.082221 30 H 8.295137 8.201570 7.072417 7.385054 8.738509 31 H 6.703046 6.766628 5.786664 6.343858 7.698867 32 H 9.380545 9.564069 8.567512 9.093848 10.486122 33 C 10.722152 11.083571 10.204624 10.849830 12.234436 34 H 11.413229 11.726439 10.819143 11.407118 12.777895 35 H 10.787069 11.291272 10.524026 11.286144 12.661943 36 H 11.201680 11.515380 10.586012 11.174401 12.568873 37 H 9.486558 9.846639 9.061088 9.747094 11.056747 38 C 7.414110 7.625956 6.875017 7.528243 8.744419 39 H 7.313904 7.320745 6.478929 6.965641 8.137607 40 H 6.635455 6.997138 6.414081 7.223006 8.394043 41 H 8.363603 8.622852 7.917105 8.561512 9.747030 42 H 4.597796 4.808818 3.991603 4.886709 6.228820 43 H 4.349648 3.762995 2.633127 2.954069 4.185706 44 H 1.092207 2.152823 2.776338 4.118923 4.780033 45 H 1.093919 2.162736 2.914977 4.235504 4.808553 46 H 1.090767 2.149783 3.428215 4.588530 4.778957 6 7 8 9 10 6 C 0.000000 7 C 1.394995 0.000000 8 H 2.146819 1.085637 0.000000 9 C 1.507695 2.526286 2.724557 0.000000 10 H 2.160148 3.405695 3.737023 1.091390 0.000000 11 H 2.160590 2.721728 2.541405 1.092219 1.767268 12 H 2.158608 3.001736 3.070126 1.094830 1.762338 13 H 2.140514 3.371135 4.271352 2.722624 2.431519 14 C 3.806363 4.303855 5.389180 5.025184 5.006599 15 H 4.369433 4.856800 5.927928 5.540617 5.551365 16 H 4.541433 4.822509 5.886708 5.842962 5.856383 17 H 3.976140 4.752188 5.812426 4.958429 4.703845 18 N 4.219164 3.674001 4.532619 5.726601 6.223693 19 C 5.041566 4.637962 5.521818 6.524120 6.973052 20 C 6.459963 5.962217 6.778505 7.954644 8.401503 21 N 7.379189 6.977483 7.812464 8.840405 9.249890 22 C 8.726719 8.264171 9.060828 10.202907 10.613063 23 C 9.633971 9.114882 9.847234 11.081830 11.554022 24 C 10.966667 10.417225 11.130130 12.427738 12.894364 25 C 11.495783 10.966561 11.708954 12.983662 13.394001 26 C 10.739353 10.267862 11.055923 12.233572 12.581247 27 C 9.357657 8.925861 9.745703 10.848336 11.186789 28 C 8.815083 8.484981 9.353255 10.286415 10.526634 29 H 8.076033 7.884493 8.817984 9.518092 9.694193 30 H 9.691516 9.423738 10.307077 11.139280 11.312595 31 H 8.483165 8.045140 8.851561 9.960811 10.246578 32 H 11.329391 10.884324 11.682126 12.820403 13.119735 33 C 12.985046 12.429857 13.149556 14.476835 14.888699 34 H 13.558744 13.047814 13.782865 15.032634 15.435118 35 H 13.317679 12.659074 13.309104 14.814512 15.289345 36 H 13.371734 12.860258 13.609952 14.867614 15.225203 37 H 11.709126 11.130148 11.801195 13.147043 13.650702 38 C 9.340220 8.811745 9.486853 10.719144 11.254994 39 H 8.810742 8.420480 9.155542 10.146795 10.625991 40 H 8.844311 8.189964 8.778880 10.214655 10.834874 41 H 10.319983 9.783410 10.422884 11.668917 12.219516 42 H 6.801600 6.167553 6.905763 8.308889 8.785935 43 H 4.969007 4.767632 5.690790 6.372199 6.775959 44 H 4.491090 3.296925 3.557954 5.780629 6.546897 45 H 4.418596 3.184729 3.362061 5.645952 6.542053 46 H 4.006208 2.615604 2.344840 4.987569 5.929238 11 12 13 14 15 11 H 0.000000 12 H 1.760666 0.000000 13 H 3.656430 3.255071 0.000000 14 C 5.834451 5.528200 2.665814 0.000000 15 H 6.443041 5.857671 3.184764 1.093278 0.000000 16 H 6.546759 6.431695 3.609466 1.091328 1.758322 17 H 5.790021 5.519960 2.333175 1.090974 1.757596 18 N 6.201987 6.197127 4.601915 2.992902 3.344877 19 C 7.129918 6.865464 5.104972 3.085143 3.031700 20 C 8.514331 8.314328 6.492824 4.243750 4.131923 21 N 9.485652 9.109288 7.218651 4.861136 4.487994 22 C 10.812850 10.495535 8.568374 6.128978 5.782673 23 C 11.704818 11.265563 9.566102 7.233910 6.764208 24 C 13.028295 12.634999 10.885547 8.486240 8.041784 25 C 13.554231 13.293599 11.330017 8.815637 8.478891 26 C 12.787840 12.635645 10.486521 7.917536 7.694366 27 C 11.417876 11.257071 9.093643 6.538712 6.338663 28 C 10.828205 10.816618 8.414654 5.832967 5.826360 29 H 10.124327 10.038464 7.500843 4.873350 4.829962 30 H 11.681709 11.708496 9.161765 6.560728 6.572294 31 H 10.406116 10.551925 8.280432 5.831220 6.001489 32 H 13.347953 13.290906 11.011852 8.414767 8.275756 33 C 15.030516 14.793439 12.821054 10.286624 9.955398 34 H 15.635888 15.291092 13.327299 10.796429 10.367953 35 H 15.309854 15.127638 13.317680 10.848324 10.563874 36 H 15.413113 15.248191 13.116255 10.527701 10.255836 37 H 13.753454 13.286582 11.683772 9.354964 8.848955 38 C 11.372110 10.761173 9.383120 7.294202 6.702066 39 H 10.874040 10.147717 8.694920 6.647443 5.944625 40 H 10.799433 10.240761 9.125809 7.208632 6.703656 41 H 12.329140 11.654227 10.370837 8.322137 7.678799 42 H 8.751974 8.757484 7.004894 4.831734 4.922940 43 H 7.106596 6.580529 4.808841 2.862536 2.452456 44 H 5.804014 6.288098 5.838469 5.201446 5.741389 45 H 5.802615 5.851446 5.880448 5.401883 5.656882 46 H 4.825777 5.339144 5.842408 5.958192 6.460806 16 17 18 19 20 16 H 0.000000 17 H 1.765374 0.000000 18 N 2.726618 3.999649 0.000000 19 C 2.788924 4.168551 1.273274 0.000000 20 C 3.675755 5.276346 2.371088 1.462646 0.000000 21 N 4.348372 5.853429 3.513937 2.371210 1.273294 22 C 5.494969 7.073950 4.709439 3.686641 2.338838 23 C 6.715421 8.203807 5.740218 4.667551 3.435367 24 C 7.889877 9.425320 6.977645 5.962332 4.638162 25 C 8.080235 9.692857 7.379036 6.460036 5.041599 26 C 7.085983 8.740287 6.606702 5.779655 4.360081 27 C 5.722357 7.386286 5.258649 4.417332 3.029605 28 C 4.875928 6.562866 4.859371 4.243358 3.084056 29 H 3.932567 5.563354 4.341958 3.671564 2.783920 30 H 5.563480 7.178163 5.851318 5.275127 4.167031 31 H 4.836690 6.579569 4.491208 4.136551 3.035285 32 H 7.503751 9.163662 7.217269 6.492396 5.104159 33 C 9.522125 11.140047 8.842320 7.955825 6.525650 34 H 10.091582 11.640334 9.494043 8.518157 7.135842 35 H 10.085600 11.746107 9.141937 8.332857 6.888879 36 H 9.692678 11.318834 9.217611 8.384365 6.950418 37 H 8.823900 10.308886 7.812748 6.778676 5.522096 38 C 6.987028 8.297413 5.808971 4.693766 3.798334 39 H 6.445924 7.610194 5.546335 4.344425 3.697882 40 H 6.947222 8.260559 5.375530 4.393401 3.608613 41 H 8.042332 9.310411 6.879353 5.769541 4.884827 42 H 4.133208 5.823095 2.582834 2.177944 1.094259 43 H 2.872225 3.924741 2.091440 1.094277 2.178016 44 H 5.043582 6.022681 2.629567 3.695563 4.341963 45 H 5.489523 6.311511 2.932925 3.610248 4.395398 46 H 6.094906 6.672985 3.870286 4.884434 5.769136 21 22 23 24 25 21 N 0.000000 22 C 1.409034 0.000000 23 C 2.400075 1.410747 0.000000 24 C 3.673749 2.411949 1.388689 0.000000 25 C 4.219158 2.812544 2.435135 1.395623 0.000000 26 C 3.721273 2.406840 2.780600 2.385674 1.390290 27 C 2.473785 1.407845 2.444545 2.794563 2.444259 28 C 2.993741 2.564457 3.849723 4.304045 3.805993 29 H 2.725847 2.767342 4.127254 4.823574 4.542388 30 H 3.999217 3.414840 4.555670 4.752077 3.975777 31 H 3.349191 3.080344 4.371677 4.856426 4.367460 32 H 4.602161 3.386050 3.865727 3.371134 2.139773 33 C 5.726616 4.320105 3.814098 2.525586 1.507717 34 H 6.200575 4.833903 4.110708 2.766853 2.161039 35 H 6.199683 4.813653 4.227551 2.937800 2.159117 36 H 6.222824 4.829771 4.586670 3.421632 2.159411 37 H 4.532395 3.391898 2.133770 1.085731 2.147577 38 C 2.803443 2.529790 1.505924 2.516685 3.812762 39 H 2.631003 2.777472 2.152856 3.295935 4.490874 40 H 2.930354 2.913885 2.162721 3.185131 4.419094 41 H 3.870385 3.428833 2.149773 2.615315 4.006659 42 H 2.091405 2.632970 3.764145 4.768194 4.968996 43 H 2.583106 3.991830 4.809391 6.167552 6.801870 44 H 5.543568 6.476145 7.318863 8.418068 8.808105 45 H 5.376948 6.415752 6.999501 8.191752 8.846074 46 H 6.878881 7.916612 8.623599 9.783480 10.319482 26 27 28 29 30 26 C 0.000000 27 C 1.396389 0.000000 28 C 2.503892 1.511533 0.000000 29 H 3.345933 2.169667 1.091301 0.000000 30 H 2.600928 2.145433 1.090991 1.765313 0.000000 31 H 3.097298 2.176549 1.093296 1.758370 1.757596 32 H 1.085540 2.136911 2.665736 3.611333 2.334579 33 C 2.527195 3.825810 5.026020 5.844344 4.959173 34 H 3.321168 4.525874 5.785417 6.492720 5.716989 35 H 3.170049 4.399730 5.606237 6.495512 5.616509 36 H 2.646005 4.039225 4.982319 5.852197 4.684615 37 H 3.372393 3.880260 5.389492 5.888113 5.812508 38 C 4.286394 3.824117 5.092004 5.162588 5.897797 39 H 4.780410 4.119582 5.203453 5.046022 6.022914 40 H 4.807668 4.233784 5.400110 5.486647 6.309512 41 H 4.779180 4.588799 5.959108 6.096658 6.673193 42 H 4.184654 2.952127 2.859051 2.864018 3.922048 43 H 6.229348 4.886672 4.832835 4.131844 5.822809 44 H 8.134043 6.961563 6.642537 6.436293 7.606252 45 H 8.394911 7.223384 7.208426 6.942833 8.260807 46 H 9.745215 8.559207 8.318603 8.034365 9.307381 31 32 33 34 35 31 H 0.000000 32 H 3.180972 0.000000 33 C 5.540663 2.723713 0.000000 34 H 6.411072 3.593170 1.092788 0.000000 35 H 5.946807 3.359378 1.094507 1.760073 0.000000 36 H 5.497896 2.392342 1.091145 1.766630 1.763435 37 H 5.927403 4.271441 2.723251 2.627986 2.954112 38 C 5.549381 5.371307 5.039508 5.144255 5.346132 39 H 5.745642 5.839096 5.777750 5.827718 6.219399 40 H 5.656651 5.879207 5.647174 5.871870 5.786919 41 H 6.462084 5.842711 4.985775 4.891008 5.235133 42 H 2.453054 4.806726 6.375182 7.120329 6.624868 43 H 4.928775 7.005478 8.309123 8.750454 8.759622 44 H 5.943323 8.690251 10.148346 10.911088 10.185706 45 H 6.706985 9.125664 10.219753 10.852743 10.253847 46 H 7.678561 10.367613 11.672299 12.377117 11.680554 36 37 38 39 40 36 H 0.000000 37 H 3.764381 0.000000 38 C 5.921048 2.700501 0.000000 39 H 6.579978 3.556604 1.092209 0.000000 40 H 6.540602 3.363049 1.093906 1.752372 0.000000 41 H 5.960214 2.344270 1.090760 1.776500 1.766564 42 H 6.730923 5.691497 4.350625 4.481053 4.067329 43 H 8.786170 6.905744 4.597858 4.015243 4.395647 44 H 10.561302 9.153091 7.311647 7.316960 6.567360 45 H 10.787873 8.780502 6.637187 6.571258 5.788801 46 H 12.160481 10.423112 8.364429 8.291729 7.528991 41 42 43 44 45 41 H 0.000000 42 H 5.394052 0.000000 43 H 5.622081 3.120953 0.000000 44 H 8.288584 4.013172 4.478464 0.000000 45 H 7.529651 4.398316 4.067890 1.752410 0.000000 46 H 9.275527 5.621731 5.393473 1.776526 1.766502 46 46 H 0.000000 Stoichiometry C20H24N2 Framework group C1[X(C20H24N2)] Deg. of freedom 132 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 3.233777 -2.031010 1.814680 2 6 0 3.815736 -0.984336 0.901693 3 6 0 2.982672 -0.009504 0.315122 4 6 0 3.532804 0.994918 -0.504743 5 6 0 4.907574 0.972444 -0.744918 6 6 0 5.743782 -0.007324 -0.220042 7 6 0 5.173357 -0.975264 0.606831 8 1 0 5.807110 -1.737979 1.048680 9 6 0 7.218085 -0.027848 -0.534928 10 1 0 7.573176 0.956443 -0.845110 11 1 0 7.806084 -0.342917 0.329902 12 1 0 7.437452 -0.727058 -1.348338 13 1 0 5.336030 1.758783 -1.358639 14 6 0 2.710902 2.127220 -1.076641 15 1 0 2.221015 1.853050 -2.014776 16 1 0 1.929458 2.451846 -0.387467 17 1 0 3.352047 2.984499 -1.286948 18 7 0 1.621289 -0.039252 0.677384 19 6 0 0.702389 -0.045899 -0.203982 20 6 0 -0.702117 -0.045312 0.204303 21 7 0 -1.621168 -0.041665 -0.676951 22 6 0 -2.982425 -0.010423 -0.314486 23 6 0 -3.816178 -0.986512 -0.899561 24 6 0 -5.173174 -0.976795 -0.604730 25 6 0 -5.743542 -0.006848 0.220889 26 6 0 -4.907169 0.972269 0.745022 27 6 0 -3.531861 0.994421 0.504316 28 6 0 -2.710231 2.126931 1.076222 29 1 0 -1.925647 2.448479 0.389219 30 1 0 -3.350787 2.985838 1.281717 31 1 0 -2.224473 1.854526 2.017036 32 1 0 -5.335179 1.758460 1.359113 33 6 0 -7.219740 -0.023346 0.527121 34 1 0 -7.812954 -0.179755 -0.377212 35 1 0 -7.469981 -0.831722 1.221277 36 1 0 -7.541784 0.914102 0.983275 37 1 0 -5.806927 -1.740715 -1.044724 38 6 0 -3.233922 -2.035317 -1.809942 39 1 0 -2.599826 -1.579957 -2.573807 40 1 0 -2.603100 -2.740216 -1.260568 41 1 0 -4.025172 -2.604289 -2.299790 42 1 0 -0.889582 -0.067837 1.282149 43 1 0 0.889955 -0.071915 -1.281750 44 1 0 2.597885 -1.574086 2.576112 45 1 0 2.604867 -2.738749 1.266741 46 1 0 4.025169 -2.597202 2.307527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8166348 0.0927800 0.0902181 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 9 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 19 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 21 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 23 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 **** 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 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 **** 33 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 **** 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 **** 36 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 **** 37 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 **** 38 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 **** 39 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 **** 40 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 **** 41 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 **** 42 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 **** 43 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 **** 44 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 **** 45 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 **** 46 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 782 symmetry adapted cartesian basis functions of A symmetry. There are 738 symmetry adapted basis functions of A symmetry. 738 basis functions, 1116 primitive gaussians, 782 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1617.7402499048 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 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= 738 RedAO= T EigKep= 1.32D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 7.44D-07 NBFU= 734 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -886.338479206 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0045 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.32672 -14.32671 -10.22546 -10.22510 -10.20352 Alpha occ. eigenvalues -- -10.20350 -10.18466 -10.18460 -10.18077 -10.18067 Alpha occ. eigenvalues -- -10.17865 -10.17863 -10.16876 -10.16876 -10.16694 Alpha occ. eigenvalues -- -10.16692 -10.16551 -10.16544 -10.16469 -10.16466 Alpha occ. eigenvalues -- -10.16154 -10.16152 -0.95886 -0.94048 -0.86236 Alpha occ. eigenvalues -- -0.85633 -0.78955 -0.78643 -0.78583 -0.77787 Alpha occ. eigenvalues -- -0.72638 -0.70453 -0.70360 -0.68839 -0.68144 Alpha occ. eigenvalues -- -0.68071 -0.64266 -0.59578 -0.58314 -0.57984 Alpha occ. eigenvalues -- -0.56474 -0.56430 -0.53308 -0.50091 -0.49515 Alpha occ. eigenvalues -- -0.49046 -0.46302 -0.44944 -0.44314 -0.43243 Alpha occ. eigenvalues -- -0.42585 -0.42551 -0.42309 -0.41723 -0.41594 Alpha occ. eigenvalues -- -0.41353 -0.41187 -0.40772 -0.40698 -0.40497 Alpha occ. eigenvalues -- -0.40391 -0.39981 -0.39753 -0.38064 -0.37106 Alpha occ. eigenvalues -- -0.37050 -0.35924 -0.35264 -0.34978 -0.34410 Alpha occ. eigenvalues -- -0.33939 -0.33652 -0.31268 -0.28752 -0.28548 Alpha occ. eigenvalues -- -0.24336 -0.24335 -0.22828 -0.21733 Alpha virt. eigenvalues -- -0.08106 -0.01191 -0.01143 -0.00943 -0.00220 Alpha virt. eigenvalues -- 0.00463 0.00532 0.01286 0.01544 0.01646 Alpha virt. eigenvalues -- 0.01924 0.02521 0.02859 0.03054 0.03558 Alpha virt. eigenvalues -- 0.04315 0.04449 0.04841 0.04956 0.05224 Alpha virt. eigenvalues -- 0.05589 0.05671 0.06224 0.06968 0.06996 Alpha virt. eigenvalues -- 0.07388 0.07405 0.07801 0.08012 0.08080 Alpha virt. eigenvalues -- 0.08282 0.08808 0.09032 0.09194 0.09582 Alpha virt. eigenvalues -- 0.10414 0.10658 0.11144 0.11268 0.11911 Alpha virt. eigenvalues -- 0.12171 0.12689 0.12948 0.13332 0.13436 Alpha virt. eigenvalues -- 0.13702 0.14119 0.14129 0.14594 0.14655 Alpha virt. eigenvalues -- 0.14804 0.15866 0.16185 0.16480 0.16646 Alpha virt. eigenvalues -- 0.16912 0.17043 0.17136 0.17211 0.17360 Alpha virt. eigenvalues -- 0.17760 0.17816 0.18287 0.18878 0.19004 Alpha virt. eigenvalues -- 0.19084 0.19584 0.19623 0.20142 0.20368 Alpha virt. eigenvalues -- 0.20587 0.20907 0.21023 0.21349 0.21612 Alpha virt. eigenvalues -- 0.21815 0.21886 0.22373 0.22444 0.22728 Alpha virt. eigenvalues -- 0.22958 0.23433 0.23500 0.23779 0.23850 Alpha virt. eigenvalues -- 0.24277 0.24347 0.24576 0.24653 0.25433 Alpha virt. eigenvalues -- 0.25614 0.25660 0.25925 0.26073 0.26442 Alpha virt. eigenvalues -- 0.26636 0.26690 0.27536 0.27693 0.27811 Alpha virt. eigenvalues -- 0.27984 0.28079 0.28461 0.28688 0.29040 Alpha virt. eigenvalues -- 0.29072 0.29122 0.30030 0.30311 0.31020 Alpha virt. eigenvalues -- 0.31214 0.31774 0.32212 0.32334 0.32829 Alpha virt. eigenvalues -- 0.32889 0.33262 0.33562 0.33884 0.34273 Alpha virt. eigenvalues -- 0.34769 0.35451 0.36380 0.36654 0.36967 Alpha virt. eigenvalues -- 0.37058 0.37643 0.38287 0.38992 0.39470 Alpha virt. eigenvalues -- 0.40466 0.41239 0.41424 0.42620 0.43435 Alpha virt. eigenvalues -- 0.43576 0.43701 0.44487 0.44821 0.45296 Alpha virt. eigenvalues -- 0.45985 0.46570 0.47371 0.48213 0.48568 Alpha virt. eigenvalues -- 0.49379 0.49671 0.50750 0.50838 0.51943 Alpha virt. eigenvalues -- 0.52094 0.53273 0.53367 0.53434 0.53847 Alpha virt. eigenvalues -- 0.54486 0.55170 0.55380 0.55575 0.56370 Alpha virt. eigenvalues -- 0.56879 0.57150 0.57535 0.58160 0.58257 Alpha virt. eigenvalues -- 0.58663 0.58943 0.60005 0.60208 0.60433 Alpha virt. eigenvalues -- 0.60505 0.60987 0.61197 0.61514 0.61903 Alpha virt. eigenvalues -- 0.62271 0.62641 0.62852 0.63104 0.63651 Alpha virt. eigenvalues -- 0.64154 0.65102 0.65354 0.65455 0.65789 Alpha virt. eigenvalues -- 0.65895 0.66673 0.66989 0.67171 0.67265 Alpha virt. eigenvalues -- 0.67460 0.67539 0.67799 0.68030 0.68123 Alpha virt. eigenvalues -- 0.68691 0.68908 0.69169 0.70465 0.70505 Alpha virt. eigenvalues -- 0.70840 0.70882 0.71168 0.72265 0.72403 Alpha virt. eigenvalues -- 0.72870 0.72935 0.73058 0.73412 0.74205 Alpha virt. eigenvalues -- 0.74564 0.74805 0.74935 0.76177 0.76569 Alpha virt. eigenvalues -- 0.76968 0.78166 0.79006 0.80017 0.80855 Alpha virt. eigenvalues -- 0.81450 0.81684 0.81946 0.82692 0.82871 Alpha virt. eigenvalues -- 0.83465 0.83591 0.83920 0.84198 0.84805 Alpha virt. eigenvalues -- 0.85013 0.85762 0.87300 0.87729 0.88046 Alpha virt. eigenvalues -- 0.88457 0.89347 0.89392 0.89444 0.89626 Alpha virt. eigenvalues -- 0.90836 0.91038 0.91577 0.91693 0.92076 Alpha virt. eigenvalues -- 0.93307 0.93575 0.93985 0.95129 0.95876 Alpha virt. eigenvalues -- 0.96270 0.97172 0.97840 0.98693 0.99042 Alpha virt. eigenvalues -- 0.99581 1.00316 1.00744 1.01078 1.01457 Alpha virt. eigenvalues -- 1.01929 1.03092 1.03133 1.04895 1.05816 Alpha virt. eigenvalues -- 1.06581 1.07265 1.07757 1.09253 1.09316 Alpha virt. eigenvalues -- 1.11334 1.11534 1.12322 1.12644 1.12919 Alpha virt. eigenvalues -- 1.14052 1.14765 1.15350 1.15746 1.16144 Alpha virt. eigenvalues -- 1.16483 1.16685 1.18299 1.18881 1.19451 Alpha virt. eigenvalues -- 1.21676 1.22053 1.22440 1.23095 1.23842 Alpha virt. eigenvalues -- 1.23967 1.24329 1.25288 1.25800 1.25883 Alpha virt. eigenvalues -- 1.27065 1.27459 1.28549 1.29659 1.29723 Alpha virt. eigenvalues -- 1.30506 1.30895 1.31570 1.32067 1.33432 Alpha virt. eigenvalues -- 1.33611 1.34341 1.35085 1.35418 1.36305 Alpha virt. eigenvalues -- 1.37283 1.37449 1.37645 1.38287 1.39699 Alpha virt. eigenvalues -- 1.40068 1.41759 1.42451 1.42885 1.43612 Alpha virt. eigenvalues -- 1.43795 1.44878 1.45303 1.46188 1.46401 Alpha virt. eigenvalues -- 1.47565 1.48658 1.49605 1.49896 1.50035 Alpha virt. eigenvalues -- 1.53055 1.53445 1.54236 1.55508 1.57199 Alpha virt. eigenvalues -- 1.57770 1.58202 1.61398 1.62786 1.63792 Alpha virt. eigenvalues -- 1.64007 1.65584 1.67356 1.68387 1.69117 Alpha virt. eigenvalues -- 1.70010 1.71052 1.73145 1.73591 1.75389 Alpha virt. eigenvalues -- 1.76055 1.76809 1.77221 1.78886 1.80587 Alpha virt. eigenvalues -- 1.81026 1.81141 1.81916 1.82782 1.82809 Alpha virt. eigenvalues -- 1.84065 1.84206 1.85040 1.87650 1.89452 Alpha virt. eigenvalues -- 1.90325 1.91481 1.91750 1.93338 1.93672 Alpha virt. eigenvalues -- 1.94365 1.94662 1.97337 1.97659 1.98561 Alpha virt. eigenvalues -- 1.98857 1.99273 2.00847 2.01136 2.01649 Alpha virt. eigenvalues -- 2.02733 2.03707 2.05735 2.06604 2.07674 Alpha virt. eigenvalues -- 2.12312 2.13194 2.18820 2.18975 2.20756 Alpha virt. eigenvalues -- 2.21308 2.21613 2.22583 2.23452 2.23880 Alpha virt. eigenvalues -- 2.24821 2.25229 2.26534 2.27490 2.28279 Alpha virt. eigenvalues -- 2.29065 2.30610 2.30869 2.33329 2.34241 Alpha virt. eigenvalues -- 2.35010 2.35262 2.35793 2.36032 2.36294 Alpha virt. eigenvalues -- 2.36439 2.36891 2.37282 2.37846 2.38045 Alpha virt. eigenvalues -- 2.38662 2.38738 2.39509 2.41604 2.44995 Alpha virt. eigenvalues -- 2.45489 2.47178 2.47341 2.47478 2.47982 Alpha virt. eigenvalues -- 2.59131 2.59979 2.60468 2.61011 2.62263 Alpha virt. eigenvalues -- 2.65847 2.67103 2.67401 2.67535 2.69296 Alpha virt. eigenvalues -- 2.69706 2.69832 2.70473 2.71100 2.72103 Alpha virt. eigenvalues -- 2.73468 2.74598 2.74834 2.76682 2.78501 Alpha virt. eigenvalues -- 2.78585 2.79538 2.80296 2.80518 2.81712 Alpha virt. eigenvalues -- 2.82900 2.83817 2.85479 2.88727 2.89558 Alpha virt. eigenvalues -- 2.89665 2.91698 2.92086 2.92365 2.92676 Alpha virt. eigenvalues -- 2.93155 2.94917 2.95164 2.98057 2.98498 Alpha virt. eigenvalues -- 2.99142 3.00929 3.02095 3.03490 3.07922 Alpha virt. eigenvalues -- 3.08271 3.09223 3.12743 3.13172 3.13389 Alpha virt. eigenvalues -- 3.13480 3.15125 3.15594 3.15961 3.17030 Alpha virt. eigenvalues -- 3.17633 3.18914 3.19974 3.20045 3.20259 Alpha virt. eigenvalues -- 3.21078 3.22368 3.23405 3.25309 3.25557 Alpha virt. eigenvalues -- 3.26399 3.27895 3.28763 3.29177 3.29789 Alpha virt. eigenvalues -- 3.30765 3.32192 3.32998 3.33896 3.34052 Alpha virt. eigenvalues -- 3.34708 3.35246 3.36508 3.36758 3.37907 Alpha virt. eigenvalues -- 3.38385 3.39718 3.40427 3.41977 3.42488 Alpha virt. eigenvalues -- 3.42578 3.43415 3.44514 3.45397 3.46654 Alpha virt. eigenvalues -- 3.46939 3.48634 3.48811 3.49519 3.49839 Alpha virt. eigenvalues -- 3.50189 3.50314 3.51083 3.51392 3.51960 Alpha virt. eigenvalues -- 3.53048 3.53443 3.54549 3.54999 3.56052 Alpha virt. eigenvalues -- 3.56764 3.57426 3.57679 3.58513 3.59607 Alpha virt. eigenvalues -- 3.61030 3.62980 3.63152 3.63436 3.64298 Alpha virt. eigenvalues -- 3.66164 3.67236 3.67507 3.67865 3.68101 Alpha virt. eigenvalues -- 3.69267 3.70128 3.70187 3.70885 3.71658 Alpha virt. eigenvalues -- 3.71981 3.72285 3.73523 3.75938 3.76193 Alpha virt. eigenvalues -- 3.76961 3.77228 3.78228 3.78699 3.79332 Alpha virt. eigenvalues -- 3.81272 3.81540 3.85672 3.85839 3.87069 Alpha virt. eigenvalues -- 3.88480 3.89581 3.90946 3.91618 3.92150 Alpha virt. eigenvalues -- 3.92932 3.93784 3.96749 3.97150 3.98504 Alpha virt. eigenvalues -- 3.99978 4.00537 4.01222 4.04388 4.05880 Alpha virt. eigenvalues -- 4.06906 4.07523 4.11509 4.11613 4.15469 Alpha virt. eigenvalues -- 4.15741 4.18148 4.18486 4.20634 4.20911 Alpha virt. eigenvalues -- 4.20994 4.22129 4.23555 4.23847 4.25129 Alpha virt. eigenvalues -- 4.27330 4.27944 4.30179 4.31331 4.31685 Alpha virt. eigenvalues -- 4.33081 4.34585 4.35809 4.36809 4.37411 Alpha virt. eigenvalues -- 4.38368 4.45479 4.46295 4.52366 4.63967 Alpha virt. eigenvalues -- 4.64182 4.66688 4.68440 4.71489 4.71576 Alpha virt. eigenvalues -- 4.87744 4.88072 4.89861 4.89922 5.05122 Alpha virt. eigenvalues -- 5.06551 5.10030 5.11962 5.15193 5.19399 Alpha virt. eigenvalues -- 5.24176 5.30915 5.33235 5.33346 5.51736 Alpha virt. eigenvalues -- 5.52547 5.63531 5.78367 23.64908 23.65044 Alpha virt. eigenvalues -- 23.93639 23.94349 23.94968 23.95305 23.98290 Alpha virt. eigenvalues -- 24.01615 24.01774 24.05590 24.16694 24.17084 Alpha virt. eigenvalues -- 24.17815 24.19050 24.19469 24.19706 24.20486 Alpha virt. eigenvalues -- 24.21091 24.33181 24.34139 35.73298 35.74881 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.32672 -14.32671 -10.22546 -10.22510 -10.20352 1 1 C 1S -0.00001 0.00000 0.00001 -0.00001 0.00000 2 2S 0.00005 0.00001 -0.00001 0.00000 0.00000 3 2PX 0.00004 -0.00001 0.00000 -0.00004 0.00000 4 2PY 0.00004 0.00001 -0.00004 0.00002 0.00000 5 2PZ -0.00002 0.00000 0.00001 0.00000 0.00000 6 3S -0.00062 -0.00012 0.00014 -0.00014 -0.00003 7 3PX -0.00039 0.00001 0.00002 0.00021 -0.00001 8 3PY -0.00041 -0.00005 0.00033 -0.00012 0.00000 9 3PZ 0.00027 0.00001 -0.00014 0.00000 0.00001 10 4S 0.00918 0.00260 0.00373 0.00018 0.00022 11 4PX 0.00012 -0.00022 0.00076 -0.00032 0.00019 12 4PY 0.00300 0.00118 0.00135 0.00028 -0.00016 13 4PZ -0.00263 -0.00073 -0.00123 -0.00015 0.00007 14 5S -0.01513 -0.00770 -0.01576 0.00341 0.00392 15 5PX -0.00107 -0.00036 -0.00089 -0.00001 -0.00012 16 5PY -0.00252 -0.00138 -0.00293 0.00056 0.00048 17 5PZ 0.00211 0.00115 0.00221 -0.00051 -0.00074 18 6D 0 -0.00001 0.00001 0.00001 0.00000 0.00000 19 6D+1 0.00003 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-0.156146 -0.761179 0.867626 0.167667 -0.003615 -0.003327 25 C 5.795065 -0.323217 0.122359 -0.135864 0.000948 0.022512 26 C -0.323217 8.966106 -1.506118 0.130247 -0.029162 -0.037684 27 C 0.122359 -1.506118 7.214269 -0.095519 -0.053053 -0.045061 28 C -0.135864 0.130247 -0.095519 6.018268 0.413176 0.397830 29 H 0.000948 -0.029162 -0.053053 0.413176 0.555283 -0.022034 30 H 0.022512 -0.037684 -0.045061 0.397830 -0.022034 0.562611 31 H -0.000767 0.044957 0.001229 0.365131 -0.038262 -0.029866 32 H 0.001447 0.312792 -0.026234 0.007467 0.000118 0.004460 33 C 0.002781 0.118295 0.001620 -0.053730 0.000328 -0.000403 34 H -0.059412 0.013599 -0.000563 -0.000446 0.000000 -0.000002 35 H 0.038707 -0.005985 0.006705 0.001495 0.000000 0.000008 36 H -0.112072 -0.020867 0.021509 -0.001994 0.000000 -0.000033 37 H 0.013938 0.076650 -0.013610 -0.000283 -0.000004 0.000000 38 C -0.090460 0.131152 -0.323737 -0.047795 0.001480 0.000751 39 H -0.009433 0.003891 0.010432 0.001614 -0.000028 0.000002 40 H -0.001015 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-0.026234 0.001620 -0.000563 0.006705 0.021509 28 C 0.365131 0.007467 -0.053730 -0.000446 0.001495 -0.001994 29 H -0.038262 0.000118 0.000328 0.000000 0.000000 0.000000 30 H -0.029866 0.004460 -0.000403 -0.000002 0.000008 -0.000033 31 H 0.570239 0.000411 0.000582 0.000000 -0.000003 0.000005 32 H 0.000411 0.599274 -0.001812 -0.000036 0.000351 0.005400 33 C 0.000582 -0.001812 5.372493 0.415041 0.376723 0.461409 34 H 0.000000 -0.000036 0.415041 0.570297 -0.037582 -0.025216 35 H -0.000003 0.000351 0.376723 -0.037582 0.568966 -0.027922 36 H 0.000005 0.005400 0.461409 -0.025216 -0.027922 0.563732 37 H 0.000001 -0.000562 -0.004642 0.002511 0.000873 -0.000094 38 C -0.000752 -0.001667 -0.029712 0.001080 -0.001958 0.000209 39 H 0.000005 -0.000003 0.000027 -0.000003 0.000001 0.000000 40 H -0.000009 0.000000 0.000501 0.000005 -0.000005 0.000000 41 H -0.000001 0.000000 0.000468 -0.000033 0.000009 0.000002 42 H -0.003412 0.000068 0.000526 0.000000 0.000002 0.000000 43 H -0.000016 0.000000 0.000011 0.000000 0.000000 0.000000 44 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 -0.001418 0.000003 -0.000043 0.000001 -0.002319 2 C 0.000000 -0.002252 -0.000067 0.000055 0.000006 0.001785 3 C -0.000002 -0.010876 0.000174 0.000076 0.000006 -0.015924 4 C 0.000001 0.002044 0.000051 0.000007 0.000004 0.010466 5 C 0.000000 0.000086 0.000013 0.000002 0.000000 0.001788 6 C 0.000000 -0.000096 -0.000001 0.000002 0.000000 0.000135 7 C 0.000000 0.000328 -0.000002 0.000002 0.000001 0.001046 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000011 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.001152 0.000083 -0.000021 -0.000001 0.002333 15 H 0.000000 -0.000057 0.000001 0.000000 0.000000 -0.000016 16 H 0.000000 -0.000032 0.000000 0.000000 0.000000 -0.000100 17 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000004 18 N 0.000000 -0.000963 0.000037 0.000093 -0.000006 0.020118 19 C -0.000164 -0.075987 0.005034 -0.006602 0.000876 -0.107103 20 C -0.000653 0.048948 -0.001777 0.006714 -0.002058 0.444528 21 N -0.000938 -0.129361 -0.001026 -0.002658 0.002304 -0.032844 22 C -0.024485 -0.141492 -0.003308 -0.006608 -0.002943 -0.079561 23 C -0.060067 0.217548 -0.067631 -0.013162 -0.090470 0.006174 24 C 0.324702 -0.223650 0.015280 -0.014880 0.008927 0.006174 25 C 0.013938 -0.090460 -0.009433 -0.001015 0.039847 0.006465 26 C 0.076650 0.131152 0.003891 0.001453 0.000724 0.014240 27 C -0.013610 -0.323737 0.010432 -0.004290 -0.001479 0.077674 28 C -0.000283 -0.047795 0.001614 -0.000982 0.000404 -0.025305 29 H -0.000004 0.001480 -0.000028 0.000008 0.000001 -0.000805 30 H 0.000000 0.000751 0.000002 -0.000001 0.000000 0.000562 31 H 0.000001 -0.000752 0.000005 -0.000009 -0.000001 -0.003412 32 H -0.000562 -0.001667 -0.000003 0.000000 0.000000 0.000068 33 C -0.004642 -0.029712 0.000027 0.000501 0.000468 0.000526 34 H 0.002511 0.001080 -0.000003 0.000005 -0.000033 0.000000 35 H 0.000873 -0.001958 0.000001 -0.000005 0.000009 0.000002 36 H -0.000094 0.000209 0.000000 0.000000 0.000002 0.000000 37 H 0.595826 0.011415 0.000036 0.000440 0.004340 -0.000002 38 C 0.011415 5.984568 0.415471 0.400443 0.407241 -0.009722 39 H 0.000036 0.415471 0.546560 -0.036013 -0.024854 0.000012 40 H 0.000440 0.400443 -0.036013 0.573580 -0.029584 -0.000244 41 H 0.004340 0.407241 -0.024854 -0.029584 0.573344 0.000035 42 H -0.000002 -0.009722 0.000012 -0.000244 0.000035 0.571926 43 H 0.000000 -0.002316 0.000055 -0.000012 0.000005 0.007325 44 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000054 45 H 0.000000 -0.000040 0.000000 0.000000 0.000000 -0.000012 46 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000005 43 44 45 46 1 C -0.009506 0.414580 0.400995 0.407704 2 C 0.005896 -0.066529 -0.013484 -0.087417 3 C -0.080158 -0.004321 -0.007715 0.000445 4 C 0.077874 0.010324 -0.004805 -0.000711 5 C 0.014948 0.004076 0.001609 -0.000577 6 C 0.006143 -0.008852 -0.000664 0.036163 7 C 0.006408 0.016136 -0.014625 0.006199 8 H -0.000002 0.000041 0.000421 0.004424 9 C 0.000502 0.000044 0.000448 0.000458 10 H -0.000001 0.000000 0.000000 0.000001 11 H 0.000000 -0.000003 0.000005 -0.000030 12 H 0.000002 0.000001 -0.000004 0.000008 13 H 0.000068 -0.000003 0.000000 0.000000 14 C -0.024914 0.001701 -0.001043 0.000413 15 H -0.003378 0.000005 -0.000010 -0.000001 16 H -0.000774 -0.000028 0.000008 0.000001 17 H 0.000555 0.000002 -0.000001 0.000000 18 N -0.032732 -0.000934 -0.002619 0.002284 19 C 0.444658 -0.002340 0.007327 -0.002150 20 C -0.107750 0.004856 -0.006581 0.000899 21 N 0.020061 0.000031 0.000100 -0.000006 22 C -0.015947 0.000163 0.000086 0.000005 23 C 0.001751 -0.000069 0.000060 0.000007 24 C 0.001038 -0.000002 0.000004 0.000001 25 C 0.000128 -0.000002 0.000002 0.000000 26 C 0.001769 0.000014 0.000001 0.000000 27 C 0.010403 0.000047 0.000003 0.000004 28 C 0.002315 0.000087 -0.000023 -0.000001 29 H -0.000101 0.000000 0.000000 0.000000 30 H 0.000004 0.000000 0.000000 0.000000 31 H -0.000016 0.000001 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 33 C 0.000011 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 38 C -0.002316 0.000002 -0.000040 0.000001 39 H 0.000055 0.000000 0.000000 0.000000 40 H -0.000012 0.000000 0.000000 0.000000 41 H 0.000005 0.000000 0.000000 0.000000 42 H 0.007325 0.000054 -0.000012 0.000005 43 H 0.572014 0.000016 -0.000249 0.000035 44 H 0.000016 0.546362 -0.036028 -0.024816 45 H -0.000249 -0.036028 0.573617 -0.029612 46 H 0.000035 -0.024816 -0.029612 0.573465 Mulliken charges: 1 1 C -0.529361 2 C 0.508248 3 C -0.096572 4 C 0.381375 5 C -0.630759 6 C 0.682614 7 C -0.532221 8 H 0.074756 9 C -0.422509 10 H 0.118591 11 H 0.124085 12 H 0.139518 13 H 0.073421 14 C -0.532087 15 H 0.142005 16 H 0.137188 17 H 0.123479 18 N -0.141594 19 C -0.115388 20 C -0.114388 21 N -0.141781 22 C -0.086467 23 C 0.546448 24 C -0.442076 25 C 0.611044 26 C -0.708572 27 C 0.384954 28 C -0.531736 29 H 0.137285 30 H 0.123455 31 H 0.142138 32 H 0.073182 33 C -0.416869 34 H 0.128235 35 H 0.139310 36 H 0.116045 37 H 0.074773 38 C -0.529567 39 H 0.145365 40 H 0.132749 41 H 0.112882 42 H 0.103913 43 H 0.103874 44 H 0.145384 45 H 0.132828 46 H 0.112801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138348 2 C 0.508248 3 C -0.096572 4 C 0.381375 5 C -0.557338 6 C 0.682614 7 C -0.457465 9 C -0.040316 14 C -0.129415 18 N -0.141594 19 C -0.011514 20 C -0.010474 21 N -0.141781 22 C -0.086467 23 C 0.546448 24 C -0.367302 25 C 0.611044 26 C -0.635389 27 C 0.384954 28 C -0.128859 33 C -0.033279 38 C -0.138571 Electronic spatial extent (au): = 11962.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0060 Y= 0.0659 Z= -0.0148 Tot= 0.0678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8904 YY= -129.0989 ZZ= -135.3717 XY= 0.0313 XZ= -4.6158 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2299 YY= -0.9786 ZZ= -7.2513 XY= 0.0313 XZ= -4.6158 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5505 YYY= 3.3403 ZZZ= -0.1897 XYY= -0.0039 XXY= -10.8669 XXZ= -0.6301 XZZ= 0.0505 YZZ= -2.0694 YYZ= 0.1404 XYZ= -28.1718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13811.7483 YYYY= -1315.2755 ZZZZ= -868.1945 XXXY= 1.5780 XXXZ= -71.9599 YYYX= 1.8869 YYYZ= -0.1560 ZZZX= -1.5022 ZZZY= 0.3883 XXYY= -2601.2138 XXZZ= -2623.7448 YYZZ= -355.8163 XXYZ= -0.9191 YYXZ= -7.4408 ZZXY= -1.5644 N-N= 1.617740249905D+03 E-N=-5.292160536256D+03 KE= 8.823736822060D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.326716 22.048596 2 O -14.326708 22.048757 3 O -10.225459 15.949962 4 O -10.225099 15.954490 5 O -10.203525 15.952866 6 O -10.203501 15.952862 7 O -10.184664 15.953535 8 O -10.184600 15.953531 9 O -10.180771 15.953156 10 O -10.180674 15.953148 11 O -10.178653 15.953096 12 O -10.178628 15.953103 13 O -10.168764 15.953523 14 O -10.168760 15.953524 15 O -10.166938 15.953714 16 O -10.166924 15.953741 17 O -10.165508 15.951323 18 O -10.165439 15.951305 19 O -10.164692 15.951172 20 O -10.164659 15.951131 21 O -10.161538 15.953512 22 O -10.161518 15.953515 23 O -0.958855 1.907372 24 O -0.940479 1.939480 25 O -0.862359 1.523257 26 O -0.856326 1.565206 27 O -0.789550 1.543374 28 O -0.786426 1.485176 29 O -0.785828 1.497364 30 O -0.777874 1.560697 31 O -0.726383 1.579960 32 O -0.704531 1.359146 33 O -0.703598 1.354340 34 O -0.688393 1.605991 35 O -0.681436 1.499449 36 O -0.680713 1.515151 37 O -0.642661 1.687940 38 O -0.595778 1.624140 39 O -0.583140 1.455646 40 O -0.579844 1.494542 41 O -0.564743 1.527708 42 O -0.564302 1.236299 43 O -0.533079 1.372583 44 O -0.500912 1.406362 45 O -0.495149 1.284915 46 O -0.490459 1.253541 47 O -0.463021 1.179722 48 O -0.449435 1.392078 49 O -0.443138 1.452342 50 O -0.432434 0.955328 51 O -0.425853 1.157356 52 O -0.425513 1.336288 53 O -0.423093 1.264975 54 O -0.417229 0.976874 55 O -0.415941 1.000908 56 O -0.413526 1.002060 57 O -0.411873 1.122274 58 O -0.407718 1.141177 59 O -0.406977 1.225524 60 O -0.404973 1.172693 61 O -0.403905 1.105322 62 O -0.399811 1.158532 63 O -0.397525 1.153780 64 O -0.380637 1.268000 65 O -0.371057 1.249418 66 O -0.370497 1.268163 67 O -0.359241 1.344390 68 O -0.352636 1.506370 69 O -0.349778 1.484773 70 O -0.344096 1.401481 71 O -0.339390 1.236713 72 O -0.336518 1.390299 73 O -0.312675 1.356528 74 O -0.287524 1.752176 75 O -0.285479 1.558565 76 O -0.243365 1.168502 77 O -0.243348 1.169055 78 O -0.228277 1.391134 79 O -0.217334 1.410839 80 V -0.081056 1.664148 81 V -0.011914 1.192749 82 V -0.011426 1.206442 83 V -0.009431 1.326534 84 V -0.002200 0.634612 85 V 0.004627 0.897998 86 V 0.005318 0.315127 87 V 0.012860 0.316084 88 V 0.015441 0.317765 89 V 0.016464 0.396679 90 V 0.019237 0.627500 91 V 0.025208 0.387492 92 V 0.028588 0.333248 93 V 0.030545 0.266849 94 V 0.035583 0.332107 95 V 0.043152 0.345960 96 V 0.044495 0.333068 97 V 0.048405 0.278662 98 V 0.049562 0.376594 99 V 0.052241 0.539539 100 V 0.055886 0.323456 101 V 0.056710 0.411980 102 V 0.062239 0.329320 103 V 0.069682 0.347705 104 V 0.069962 0.348977 105 V 0.073881 0.301396 106 V 0.074053 0.305005 107 V 0.078015 0.262175 108 V 0.080117 0.358095 109 V 0.080804 0.283137 110 V 0.082823 0.322517 111 V 0.088082 0.357334 112 V 0.090320 0.317865 113 V 0.091935 0.389227 114 V 0.095818 0.409394 115 V 0.104141 0.393340 116 V 0.106582 0.386529 117 V 0.111437 0.413434 118 V 0.112683 0.395042 119 V 0.119108 0.470579 120 V 0.121711 0.453909 121 V 0.126892 0.408244 122 V 0.129485 0.441558 123 V 0.133315 0.505631 124 V 0.134359 0.444947 125 V 0.137017 0.561084 126 V 0.141187 0.538594 127 V 0.141293 0.597808 128 V 0.145942 0.468153 129 V 0.146553 1.023832 130 V 0.148044 0.979743 131 V 0.158663 0.633389 132 V 0.161851 0.678144 133 V 0.164804 0.891239 134 V 0.166459 0.606830 135 V 0.169116 0.573549 136 V 0.170433 0.635543 137 V 0.171359 0.642658 138 V 0.172112 0.653039 139 V 0.173596 0.463930 140 V 0.177598 0.563607 141 V 0.178156 0.671748 142 V 0.182867 0.687663 143 V 0.188780 0.695830 144 V 0.190036 0.639244 145 V 0.190840 0.621305 146 V 0.195840 0.729195 147 V 0.196227 0.639876 148 V 0.201422 0.848656 149 V 0.203682 0.704590 150 V 0.205870 0.762485 151 V 0.209068 0.583448 152 V 0.210234 0.603546 153 V 0.213494 0.639081 154 V 0.216124 0.699794 155 V 0.218154 0.826763 156 V 0.218857 0.887412 157 V 0.223735 0.809646 158 V 0.224444 0.881650 159 V 0.227281 0.686128 160 V 0.229584 0.695302 161 V 0.234329 0.892178 162 V 0.235005 0.803604 163 V 0.237790 0.730096 164 V 0.238495 0.788720 165 V 0.242766 0.700694 166 V 0.243471 0.699854 167 V 0.245755 1.086309 168 V 0.246527 0.643461 169 V 0.254328 0.690534 170 V 0.256144 0.717556 171 V 0.256602 0.949187 172 V 0.259253 0.777174 173 V 0.260731 0.785133 174 V 0.264422 0.969232 175 V 0.266358 0.827304 176 V 0.266903 0.777661 177 V 0.275361 0.885561 178 V 0.276931 0.986547 179 V 0.278115 0.870444 180 V 0.279835 0.840756 181 V 0.280794 0.844267 182 V 0.284612 1.073193 183 V 0.286881 1.016452 184 V 0.290401 0.882724 185 V 0.290722 1.014756 186 V 0.291221 0.916154 187 V 0.300303 0.796344 188 V 0.303108 0.972593 189 V 0.310203 0.864328 190 V 0.312136 0.873966 191 V 0.317738 1.046829 192 V 0.322115 1.332391 193 V 0.323337 1.322760 194 V 0.328292 1.359727 195 V 0.328888 1.083082 196 V 0.332618 0.906284 197 V 0.335619 1.137630 198 V 0.338843 1.152868 199 V 0.342728 0.974350 200 V 0.347693 1.057727 201 V 0.354506 1.051992 202 V 0.363804 1.266886 203 V 0.366538 1.370784 204 V 0.369665 1.049734 205 V 0.370579 1.433759 206 V 0.376430 1.181416 207 V 0.382874 1.510802 208 V 0.389921 1.197742 209 V 0.394695 1.103111 210 V 0.404662 1.254530 211 V 0.412391 1.318299 212 V 0.414238 1.314147 213 V 0.426197 1.207521 214 V 0.434347 1.045085 215 V 0.435764 1.026679 216 V 0.437007 1.250092 217 V 0.444871 1.282427 218 V 0.448205 1.223178 219 V 0.452961 1.491410 220 V 0.459854 1.095485 221 V 0.465696 1.138157 222 V 0.473709 1.259102 223 V 0.482130 1.186019 224 V 0.485677 1.215152 225 V 0.493791 1.258352 226 V 0.496711 1.361008 227 V 0.507502 1.379598 228 V 0.508378 1.343150 229 V 0.519434 1.447335 230 V 0.520937 1.519936 231 V 0.532730 1.491892 232 V 0.533674 1.541432 233 V 0.534337 1.590538 234 V 0.538475 1.571117 235 V 0.544857 1.570338 236 V 0.551702 1.419663 237 V 0.553803 1.547140 238 V 0.555752 1.551865 239 V 0.563696 1.618599 240 V 0.568787 1.436888 241 V 0.571500 1.428309 242 V 0.575352 1.543320 243 V 0.581603 1.424596 244 V 0.582570 1.545633 245 V 0.586634 1.402905 246 V 0.589431 1.400035 247 V 0.600046 1.520487 248 V 0.602084 1.725248 249 V 0.604329 1.614931 250 V 0.605048 1.595943 251 V 0.609874 1.635938 252 V 0.611968 1.644555 253 V 0.615138 1.712095 254 V 0.619030 1.629922 255 V 0.622710 1.676510 256 V 0.626407 1.590959 257 V 0.628517 1.747833 258 V 0.631036 1.604270 259 V 0.636505 1.623967 260 V 0.641536 1.773907 261 V 0.651015 1.516494 262 V 0.653538 1.677162 263 V 0.654555 1.572712 264 V 0.657890 1.659596 265 V 0.658951 1.599653 266 V 0.666729 1.671958 267 V 0.669895 1.646947 268 V 0.671713 1.641162 269 V 0.672655 1.627074 270 V 0.674601 1.681509 271 V 0.675395 1.645415 272 V 0.677994 1.710063 273 V 0.680296 1.663499 274 V 0.681225 1.655457 275 V 0.686909 1.847475 276 V 0.689080 1.816270 277 V 0.691688 1.988103 278 V 0.704646 1.830437 279 V 0.705045 1.934427 280 V 0.708396 2.013794 281 V 0.708822 1.868288 282 V 0.711680 2.098342 283 V 0.722647 1.887589 284 V 0.724028 1.769027 285 V 0.728697 1.795120 286 V 0.729348 1.572468 287 V 0.730576 1.602229 288 V 0.734122 1.793372 289 V 0.742051 1.788943 290 V 0.745639 1.857943 291 V 0.748053 1.727892 292 V 0.749349 1.735454 293 V 0.761774 1.832894 294 V 0.765694 1.743537 295 V 0.769677 1.804285 296 V 0.781656 1.728951 297 V 0.790058 1.664838 298 V 0.800168 1.890537 299 V 0.808548 1.696774 300 V 0.814503 1.618774 301 V 0.816842 1.651873 302 V 0.819457 1.672640 303 V 0.826921 1.837879 304 V 0.828708 1.892966 305 V 0.834648 1.887571 306 V 0.835907 1.933236 307 V 0.839198 1.849692 308 V 0.841979 1.866679 309 V 0.848048 1.802670 310 V 0.850135 1.995171 311 V 0.857619 1.809604 312 V 0.872998 2.143634 313 V 0.877290 1.642244 314 V 0.880459 1.977464 315 V 0.884569 1.905812 316 V 0.893470 1.907179 317 V 0.893921 1.902721 318 V 0.894441 1.955905 319 V 0.896257 2.014837 320 V 0.908362 1.865271 321 V 0.910384 1.907676 322 V 0.915772 1.790193 323 V 0.916930 1.920541 324 V 0.920756 1.767048 325 V 0.933066 1.839770 326 V 0.935750 1.746775 327 V 0.939847 1.848796 328 V 0.951287 1.705419 329 V 0.958755 1.776539 330 V 0.962699 1.684484 331 V 0.971722 1.762412 332 V 0.978401 1.731320 333 V 0.986932 1.662781 334 V 0.990425 1.653465 335 V 0.995813 1.630350 336 V 1.003158 1.831147 337 V 1.007438 1.813471 338 V 1.010775 1.682172 339 V 1.014574 1.632435 340 V 1.019285 1.646787 341 V 1.030920 1.842389 342 V 1.031331 1.671854 343 V 1.048949 1.722084 344 V 1.058159 1.784252 345 V 1.065807 1.943042 346 V 1.072651 1.883568 347 V 1.077565 1.683696 348 V 1.092535 1.831358 349 V 1.093155 1.832593 350 V 1.113338 1.820511 351 V 1.115336 1.810548 352 V 1.123223 1.864751 353 V 1.126439 1.769913 354 V 1.129186 1.773273 355 V 1.140517 1.888442 356 V 1.147645 1.886261 357 V 1.153500 1.873204 358 V 1.157462 1.943797 359 V 1.161443 1.902712 360 V 1.164832 1.906896 361 V 1.166845 1.911007 362 V 1.182989 2.060619 363 V 1.188812 1.895787 364 V 1.194507 1.955987 365 V 1.216756 1.970089 366 V 1.220534 1.993224 367 V 1.224402 1.948425 368 V 1.230947 2.056508 369 V 1.238422 1.972616 370 V 1.239672 2.177966 371 V 1.243295 2.137341 372 V 1.252883 2.078336 373 V 1.258001 2.121199 374 V 1.258827 2.056893 375 V 1.270645 2.171409 376 V 1.274589 2.100217 377 V 1.285486 2.065586 378 V 1.296589 2.122817 379 V 1.297233 2.139889 380 V 1.305063 2.163113 381 V 1.308946 2.209101 382 V 1.315696 2.175917 383 V 1.320674 2.151160 384 V 1.334318 2.359952 385 V 1.336110 2.409079 386 V 1.343406 2.391156 387 V 1.350852 2.346214 388 V 1.354180 2.480973 389 V 1.363051 2.551235 390 V 1.372833 2.379904 391 V 1.374488 2.330401 392 V 1.376451 2.477001 393 V 1.382871 2.245052 394 V 1.396988 2.404028 395 V 1.400676 2.384215 396 V 1.417593 2.343665 397 V 1.424513 2.544025 398 V 1.428845 2.416756 399 V 1.436122 2.508745 400 V 1.437946 2.618053 401 V 1.448776 2.426366 402 V 1.453027 2.370479 403 V 1.461882 2.441661 404 V 1.464014 2.346128 405 V 1.475651 2.292814 406 V 1.486577 2.201680 407 V 1.496048 2.244056 408 V 1.498958 2.338674 409 V 1.500348 2.384303 410 V 1.530550 2.365300 411 V 1.534447 2.616922 412 V 1.542357 2.516352 413 V 1.555085 2.875701 414 V 1.571985 2.436853 415 V 1.577702 2.648586 416 V 1.582024 2.758924 417 V 1.613975 2.946786 418 V 1.627859 2.732236 419 V 1.637915 2.823800 420 V 1.640068 2.675051 421 V 1.655843 2.889723 422 V 1.673564 2.641770 423 V 1.683873 2.569774 424 V 1.691171 2.863017 425 V 1.700098 2.710376 426 V 1.710516 2.601786 427 V 1.731454 2.981532 428 V 1.735905 2.956641 429 V 1.753887 3.113350 430 V 1.760547 2.610068 431 V 1.768094 3.264006 432 V 1.772215 2.670758 433 V 1.788855 2.624451 434 V 1.805870 2.724419 435 V 1.810259 2.634781 436 V 1.811406 2.852098 437 V 1.819158 2.654320 438 V 1.827823 2.715420 439 V 1.828092 2.803039 440 V 1.840653 2.766544 441 V 1.842057 2.765691 442 V 1.850401 2.682507 443 V 1.876503 2.835944 444 V 1.894517 2.768503 445 V 1.903245 2.793147 446 V 1.914811 3.032149 447 V 1.917503 2.973507 448 V 1.933384 2.749276 449 V 1.936722 3.079453 450 V 1.943653 2.926854 451 V 1.946622 2.904835 452 V 1.973371 2.847519 453 V 1.976595 2.847160 454 V 1.985613 2.916113 455 V 1.988572 2.949728 456 V 1.992735 3.165008 457 V 2.008469 3.089281 458 V 2.011363 2.953363 459 V 2.016490 2.870104 460 V 2.027332 3.152781 461 V 2.037075 3.128452 462 V 2.057345 3.378290 463 V 2.066036 3.076423 464 V 2.076739 3.230444 465 V 2.123120 3.671670 466 V 2.131941 3.453885 467 V 2.188195 3.605858 468 V 2.189749 3.565751 469 V 2.207558 3.748884 470 V 2.213076 3.750013 471 V 2.216133 3.848472 472 V 2.225835 3.858075 473 V 2.234521 3.932129 474 V 2.238803 3.979594 475 V 2.248215 3.939822 476 V 2.252287 3.990967 477 V 2.265342 3.900073 478 V 2.274898 3.954760 479 V 2.282788 3.925659 480 V 2.290648 3.935444 481 V 2.306097 3.844315 482 V 2.308692 3.732629 483 V 2.333289 3.830611 484 V 2.342410 3.420082 485 V 2.350102 3.463268 486 V 2.352620 3.601854 487 V 2.357934 3.495757 488 V 2.360320 3.797337 489 V 2.362935 3.775628 490 V 2.364393 3.925453 491 V 2.368914 3.845934 492 V 2.372823 3.787414 493 V 2.378461 3.887475 494 V 2.380447 3.842592 495 V 2.386622 3.986315 496 V 2.387382 3.785703 497 V 2.395089 3.560303 498 V 2.416044 3.362551 499 V 2.449951 3.263569 500 V 2.454889 3.333457 501 V 2.471778 3.519537 502 V 2.473411 3.544730 503 V 2.474781 3.472708 504 V 2.479820 3.450164 505 V 2.591313 4.238361 506 V 2.599793 4.058094 507 V 2.604682 3.946543 508 V 2.610111 4.127239 509 V 2.622631 4.240152 510 V 2.658468 4.041597 511 V 2.671028 4.072857 512 V 2.674009 4.207336 513 V 2.675351 4.341288 514 V 2.692958 4.688816 515 V 2.697057 4.662711 516 V 2.698319 4.214347 517 V 2.704733 4.392823 518 V 2.710996 5.576829 519 V 2.721034 5.768398 520 V 2.734679 4.141731 521 V 2.745976 4.225388 522 V 2.748337 4.318725 523 V 2.766825 4.236084 524 V 2.785007 4.633128 525 V 2.785850 4.687030 526 V 2.795383 4.362306 527 V 2.802962 4.332406 528 V 2.805176 4.460914 529 V 2.817118 4.485239 530 V 2.829001 4.577629 531 V 2.838173 5.205445 532 V 2.854793 4.760619 533 V 2.887273 5.727134 534 V 2.895582 5.400951 535 V 2.896653 5.322065 536 V 2.916980 5.640596 537 V 2.920860 5.371597 538 V 2.923649 5.083933 539 V 2.926755 4.986252 540 V 2.931552 5.169524 541 V 2.949174 6.044799 542 V 2.951642 5.984072 543 V 2.980573 5.598967 544 V 2.984985 5.970673 545 V 2.991417 5.473606 546 V 3.009288 5.280654 547 V 3.020948 5.152508 548 V 3.034902 5.732187 549 V 3.079221 5.900251 550 V 3.082705 5.622471 551 V 3.092228 5.921973 552 V 3.127427 5.423855 553 V 3.131723 5.832171 554 V 3.133891 5.513711 555 V 3.134801 5.733743 556 V 3.151253 5.755122 557 V 3.155939 5.581054 558 V 3.159610 5.460428 559 V 3.170297 5.634380 560 V 3.176325 5.573985 561 V 3.189139 6.028036 562 V 3.199740 6.068136 563 V 3.200448 5.975662 564 V 3.202589 5.923980 565 V 3.210781 5.989895 566 V 3.223678 5.480961 567 V 3.234046 5.537893 568 V 3.253087 5.954028 569 V 3.255574 5.995159 570 V 3.263994 5.947792 571 V 3.278953 5.554479 572 V 3.287631 5.810612 573 V 3.291770 5.881001 574 V 3.297885 5.494602 575 V 3.307649 5.578283 576 V 3.321923 5.565277 577 V 3.329982 5.362492 578 V 3.338957 5.461655 579 V 3.340516 5.487424 580 V 3.347080 5.469463 581 V 3.352460 5.387664 582 V 3.365078 5.234050 583 V 3.367581 5.232813 584 V 3.379066 5.684361 585 V 3.383853 5.807016 586 V 3.397180 5.500468 587 V 3.404268 5.623457 588 V 3.419769 5.514525 589 V 3.424879 5.491428 590 V 3.425781 5.539963 591 V 3.434152 5.653247 592 V 3.445137 5.710340 593 V 3.453973 5.734052 594 V 3.466545 5.820143 595 V 3.469392 5.992890 596 V 3.486337 5.632377 597 V 3.488110 5.498402 598 V 3.495189 6.252037 599 V 3.498388 5.535115 600 V 3.501886 5.927601 601 V 3.503143 5.929451 602 V 3.510826 5.670305 603 V 3.513916 5.423283 604 V 3.519601 5.554782 605 V 3.530480 5.666992 606 V 3.534425 5.743689 607 V 3.545495 5.551112 608 V 3.549992 5.891846 609 V 3.560518 6.004739 610 V 3.567639 5.942637 611 V 3.574263 5.948760 612 V 3.576792 5.855860 613 V 3.585133 5.635933 614 V 3.596068 5.732039 615 V 3.610298 5.756005 616 V 3.629805 5.771223 617 V 3.631518 5.837445 618 V 3.634363 5.888815 619 V 3.642977 5.767869 620 V 3.661639 5.681060 621 V 3.672357 5.819480 622 V 3.675072 5.778198 623 V 3.678654 5.687786 624 V 3.681012 5.688837 625 V 3.692669 5.662192 626 V 3.701283 5.654407 627 V 3.701866 5.629111 628 V 3.708854 5.638449 629 V 3.716581 5.587600 630 V 3.719805 5.639535 631 V 3.722849 5.780603 632 V 3.735225 5.740340 633 V 3.759375 6.021382 634 V 3.761934 6.017493 635 V 3.769606 6.336972 636 V 3.772284 5.822535 637 V 3.782275 6.147366 638 V 3.786992 5.920791 639 V 3.793321 5.900182 640 V 3.812721 6.363813 641 V 3.815401 6.313113 642 V 3.856720 5.796442 643 V 3.858392 6.273477 644 V 3.870689 6.025880 645 V 3.884795 5.719859 646 V 3.895811 5.804471 647 V 3.909459 6.202134 648 V 3.916179 6.224361 649 V 3.921497 6.310277 650 V 3.929320 6.292304 651 V 3.937839 6.340943 652 V 3.967495 6.102175 653 V 3.971497 6.072064 654 V 3.985044 6.152904 655 V 3.999780 6.549826 656 V 4.005369 6.462411 657 V 4.012225 6.512227 658 V 4.043880 6.473247 659 V 4.058801 7.011124 660 V 4.069058 6.977314 661 V 4.075229 6.238036 662 V 4.115087 6.132293 663 V 4.116128 6.148034 664 V 4.154686 6.140171 665 V 4.157411 6.138137 666 V 4.181476 6.422034 667 V 4.184861 6.461744 668 V 4.206337 6.305661 669 V 4.209114 6.398258 670 V 4.209943 6.396939 671 V 4.221290 6.229123 672 V 4.235555 6.304451 673 V 4.238472 6.290714 674 V 4.251285 6.451315 675 V 4.273301 6.557073 676 V 4.279444 6.718020 677 V 4.301793 6.771909 678 V 4.313315 6.859166 679 V 4.316850 7.205977 680 V 4.330810 6.688657 681 V 4.345854 6.893926 682 V 4.358092 6.928661 683 V 4.368086 6.804849 684 V 4.374108 6.920434 685 V 4.383680 6.903427 686 V 4.454787 7.019199 687 V 4.462949 7.016224 688 V 4.523656 7.458955 689 V 4.639672 7.477207 690 V 4.641817 7.407500 691 V 4.666880 7.964744 692 V 4.684398 8.674145 693 V 4.714892 7.415900 694 V 4.715764 7.369196 695 V 4.877444 7.942434 696 V 4.880718 7.930692 697 V 4.898613 8.000982 698 V 4.899225 8.014093 699 V 5.051218 7.548113 700 V 5.065506 7.629197 701 V 5.100299 7.785140 702 V 5.119619 7.937930 703 V 5.151928 7.583159 704 V 5.193987 7.667021 705 V 5.241760 8.293683 706 V 5.309145 8.386582 707 V 5.332351 8.564661 708 V 5.333460 8.565231 709 V 5.517358 8.085817 710 V 5.525471 8.204410 711 V 5.635310 8.938912 712 V 5.783672 9.468353 713 V 23.649075 60.258522 714 V 23.650438 60.257550 715 V 23.936388 60.311986 716 V 23.943492 60.314694 717 V 23.949682 60.318562 718 V 23.953052 60.319828 719 V 23.982903 60.359001 720 V 24.016147 60.330983 721 V 24.017740 60.332132 722 V 24.055896 60.440744 723 V 24.166939 60.460896 724 V 24.170835 60.462560 725 V 24.178150 60.471919 726 V 24.190500 60.476442 727 V 24.194691 60.477304 728 V 24.197056 60.487938 729 V 24.204864 60.480595 730 V 24.210909 60.483016 731 V 24.331815 60.545192 732 V 24.341393 60.552232 733 V 35.732982 89.023245 734 V 35.748813 89.019483 Total kinetic energy from orbitals= 8.823736822060D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124561/Gau-5390.EIn" output file "/scratch/webmo-13362/124561/Gau-5390.EOu" message file "/scratch/webmo-13362/124561/Gau-5390.EMs" fchk file "/scratch/webmo-13362/124561/Gau-5390.EFC" mat. el file "/scratch/webmo-13362/124561/Gau-5390.EUF" Writing Wrt12E file "/scratch/webmo-13362/124561/Gau-5390.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 272691 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: N,N'-dimesitylethanediimine Interatomic linear dependence detected; s-type subshell on C 3 discarded Interatomic linear dependence detected; s-type subshell on C 22 discarded Interatomic linear dependence detected; s-type subshell on C 5 discarded Interatomic linear dependence detected; s-type subshell on C 24 discarded Interatomic linear dependence detected; s-type subshell on C 7 discarded Interatomic linear dependence detected; s-type subshell on C 26 discarded FIXDM: density matrix trace differs from integer value by -0.00002e; fixed NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16141 2 C 1 s Val( 2s) 1.08122 -0.15915 3 C 1 s Ryd( 3s) 0.00047 1.25221 4 C 1 s Ryd( 4s) 0.00002 8.94446 5 C 1 s Ryd( 5s) 0.00000 13.27123 6 C 1 px Val( 2p) 1.19407 -0.08336 7 C 1 px Ryd( 3p) 0.00270 0.62320 8 C 1 px Ryd( 4p) 0.00005 1.30279 9 C 1 px Ryd( 5p) 0.00002 2.65428 10 C 1 py Val( 2p) 1.14099 -0.07751 11 C 1 py Ryd( 3p) 0.00125 0.57507 12 C 1 py Ryd( 4p) 0.00015 1.46319 13 C 1 py Ryd( 5p) 0.00003 2.56996 14 C 1 pz Val( 2p) 1.15917 -0.08144 15 C 1 pz Ryd( 3p) 0.00076 0.57890 16 C 1 pz Ryd( 4p) 0.00016 1.38064 17 C 1 pz Ryd( 5p) 0.00002 2.48480 18 C 1 dxy Ryd( 3d) 0.00149 1.63193 19 C 1 dxy Ryd( 4d) 0.00007 3.56725 20 C 1 dxz Ryd( 3d) 0.00153 1.59898 21 C 1 dxz Ryd( 4d) 0.00007 3.52365 22 C 1 dyz Ryd( 3d) 0.00199 1.70095 23 C 1 dyz Ryd( 4d) 0.00005 3.54099 24 C 1 dx2y2 Ryd( 3d) 0.00039 1.64457 25 C 1 dx2y2 Ryd( 4d) 0.00004 3.27116 26 C 1 dz2 Ryd( 3d) 0.00038 1.51638 27 C 1 dz2 Ryd( 4d) 0.00002 3.02589 28 C 2 s Cor( 1s) 1.99999 -10.18058 29 C 2 s Val( 2s) 0.88732 -0.05107 30 C 2 s Ryd( 3s) 0.00048 1.96420 31 C 2 s Ryd( 4s) 0.00010 11.30759 32 C 2 s Ryd( 5s) 0.00001 8.98894 33 C 2 px Val( 2p) 1.07712 -0.01394 34 C 2 px Ryd( 3p) 0.00403 0.98420 35 C 2 px Ryd( 4p) 0.00026 1.51512 36 C 2 px Ryd( 5p) 0.00020 3.82692 37 C 2 py Val( 2p) 1.03475 -0.04264 38 C 2 py Ryd( 3p) 0.00310 1.05524 39 C 2 py Ryd( 4p) 0.00025 1.27636 40 C 2 py Ryd( 5p) 0.00007 3.41582 41 C 2 pz Val( 2p) 1.00626 -0.06343 42 C 2 pz Ryd( 3p) 0.00237 0.92503 43 C 2 pz Ryd( 4p) 0.00025 0.89022 44 C 2 pz Ryd( 5p) 0.00006 3.15975 45 C 2 dxy Ryd( 3d) 0.00057 2.28835 46 C 2 dxy Ryd( 4d) 0.00046 3.44561 47 C 2 dxz Ryd( 3d) 0.00060 2.09273 48 C 2 dxz Ryd( 4d) 0.00021 3.27979 49 C 2 dyz Ryd( 3d) 0.00077 2.29347 50 C 2 dyz Ryd( 4d) 0.00022 3.33597 51 C 2 dx2y2 Ryd( 3d) 0.00054 2.40732 52 C 2 dx2y2 Ryd( 4d) 0.00043 3.48358 53 C 2 dz2 Ryd( 3d) 0.00051 2.17537 54 C 2 dz2 Ryd( 4d) 0.00021 3.04984 55 C 3 s Cor( 1s) 1.99999 -10.20338 56 C 3 s Val( 2s) 0.82344 -0.04266 57 C 3 s Ryd( 3s) 0.00068 1.34787 58 C 3 s Ryd( 4s) 0.00001 19.00429 59 C 3 px Val( 2p) 0.91781 0.00182 60 C 3 px Ryd( 3p) 0.00724 1.37452 61 C 3 px Ryd( 4p) 0.00037 2.24694 62 C 3 px Ryd( 5p) 0.00026 3.62666 63 C 3 py Val( 2p) 1.07695 -0.04862 64 C 3 py Ryd( 3p) 0.00163 0.94062 65 C 3 py Ryd( 4p) 0.00037 2.02735 66 C 3 py Ryd( 5p) 0.00009 3.35289 67 C 3 pz Val( 2p) 1.03589 -0.06608 68 C 3 pz Ryd( 3p) 0.00375 0.94209 69 C 3 pz Ryd( 4p) 0.00028 1.44284 70 C 3 pz Ryd( 5p) 0.00008 3.06114 71 C 3 dxy Ryd( 3d) 0.00098 2.25257 72 C 3 dxy Ryd( 4d) 0.00019 3.51417 73 C 3 dxz Ryd( 3d) 0.00086 2.20462 74 C 3 dxz Ryd( 4d) 0.00029 3.37018 75 C 3 dyz Ryd( 3d) 0.00106 2.53869 76 C 3 dyz Ryd( 4d) 0.00041 3.38728 77 C 3 dx2y2 Ryd( 3d) 0.00075 2.14279 78 C 3 dx2y2 Ryd( 4d) 0.00044 3.57479 79 C 3 dz2 Ryd( 3d) 0.00069 1.99691 80 C 3 dz2 Ryd( 4d) 0.00014 3.08429 81 C 4 s Cor( 1s) 1.99999 -10.18457 82 C 4 s Val( 2s) 0.88768 -0.05327 83 C 4 s Ryd( 3s) 0.00073 3.60304 84 C 4 s Ryd( 4s) 0.00011 9.85560 85 C 4 s Ryd( 5s) 0.00001 5.73855 86 C 4 px Val( 2p) 1.08064 -0.02391 87 C 4 px Ryd( 3p) 0.00351 0.97722 88 C 4 px Ryd( 4p) 0.00024 1.68147 89 C 4 px Ryd( 5p) 0.00022 3.74326 90 C 4 py Val( 2p) 1.04983 -0.04139 91 C 4 py Ryd( 3p) 0.00317 1.06355 92 C 4 py Ryd( 4p) 0.00023 1.46135 93 C 4 py Ryd( 5p) 0.00008 3.41127 94 C 4 pz Val( 2p) 1.00726 -0.06668 95 C 4 pz Ryd( 3p) 0.00171 0.85872 96 C 4 pz Ryd( 4p) 0.00026 1.00699 97 C 4 pz Ryd( 5p) 0.00009 3.07006 98 C 4 dxy Ryd( 4d) 0.00049 2.16842 99 C 4 dxy Ryd( 3d) 0.00051 3.49043 100 C 4 dxz Ryd( 3d) 0.00048 2.15886 101 C 4 dxz Ryd( 4d) 0.00031 3.26444 102 C 4 dyz Ryd( 3d) 0.00082 2.36070 103 C 4 dyz Ryd( 4d) 0.00025 3.38158 104 C 4 dx2y2 Ryd( 3d) 0.00063 2.32940 105 C 4 dx2y2 Ryd( 4d) 0.00037 3.54996 106 C 4 dz2 Ryd( 3d) 0.00062 2.05550 107 C 4 dz2 Ryd( 4d) 0.00010 3.10744 108 C 5 s Cor( 1s) 1.99999 -10.16535 109 C 5 s Val( 2s) 0.92055 -0.06721 110 C 5 s Ryd( 3s) 0.00045 2.01403 111 C 5 s Ryd( 4s) 0.00000 19.09921 112 C 5 px Val( 2p) 1.08014 -0.01540 113 C 5 px Ryd( 3p) 0.00391 0.77432 114 C 5 px Ryd( 4p) 0.00025 1.23741 115 C 5 px Ryd( 5p) 0.00014 3.31351 116 C 5 py Val( 2p) 1.11080 -0.05333 117 C 5 py Ryd( 3p) 0.00415 1.01781 118 C 5 py Ryd( 4p) 0.00027 0.96673 119 C 5 py Ryd( 5p) 0.00003 3.18184 120 C 5 pz Val( 2p) 1.07132 -0.08037 121 C 5 pz Ryd( 3p) 0.00296 0.84038 122 C 5 pz Ryd( 4p) 0.00037 0.67838 123 C 5 pz Ryd( 5p) 0.00003 2.96017 124 C 5 dxy Ryd( 3d) 0.00076 2.02521 125 C 5 dxy Ryd( 4d) 0.00029 3.65132 126 C 5 dxz Ryd( 3d) 0.00061 1.67997 127 C 5 dxz Ryd( 4d) 0.00016 3.39559 128 C 5 dyz Ryd( 3d) 0.00124 1.77491 129 C 5 dyz Ryd( 4d) 0.00019 3.43674 130 C 5 dx2y2 Ryd( 3d) 0.00092 2.05281 131 C 5 dx2y2 Ryd( 4d) 0.00026 3.61691 132 C 5 dz2 Ryd( 3d) 0.00077 1.73378 133 C 5 dz2 Ryd( 4d) 0.00008 3.19844 134 C 6 s Cor( 1s) 1.99999 -10.17852 135 C 6 s Val( 2s) 0.88977 -0.05599 136 C 6 s Ryd( 3s) 0.00032 1.62327 137 C 6 s Ryd( 4s) 0.00007 4.47141 138 C 6 s Ryd( 5s) 0.00001 17.38072 139 C 6 px Val( 2p) 1.06000 -0.02577 140 C 6 px Ryd( 3p) 0.00551 1.09881 141 C 6 px Ryd( 4p) 0.00018 1.17574 142 C 6 px Ryd( 5p) 0.00016 3.58413 143 C 6 py Val( 2p) 1.04839 -0.03265 144 C 6 py Ryd( 3p) 0.00188 0.84652 145 C 6 py Ryd( 4p) 0.00025 0.86370 146 C 6 py Ryd( 5p) 0.00012 3.07717 147 C 6 pz Val( 2p) 1.01766 -0.05911 148 C 6 pz Ryd( 3p) 0.00163 0.76376 149 C 6 pz Ryd( 4p) 0.00023 0.82189 150 C 6 pz Ryd( 5p) 0.00009 2.74542 151 C 6 dxy Ryd( 3d) 0.00059 2.44820 152 C 6 dxy Ryd( 4d) 0.00033 3.22454 153 C 6 dxz Ryd( 3d) 0.00051 2.34725 154 C 6 dxz Ryd( 4d) 0.00022 2.95418 155 C 6 dyz Ryd( 3d) 0.00074 2.81796 156 C 6 dyz Ryd( 4d) 0.00039 3.23491 157 C 6 dx2y2 Ryd( 4d) 0.00043 2.38653 158 C 6 dx2y2 Ryd( 3d) 0.00049 3.25436 159 C 6 dz2 Ryd( 3d) 0.00051 2.31280 160 C 6 dz2 Ryd( 4d) 0.00013 2.75295 161 C 7 s Cor( 1s) 1.99999 -10.16460 162 C 7 s Val( 2s) 0.92105 -0.06490 163 C 7 s Ryd( 3s) 0.00043 2.08601 164 C 7 s Ryd( 4s) 0.00000 18.88248 165 C 7 px Val( 2p) 1.09927 -0.02035 166 C 7 px Ryd( 3p) 0.00436 0.88637 167 C 7 px Ryd( 4p) 0.00025 0.98602 168 C 7 px Ryd( 5p) 0.00012 3.29843 169 C 7 py Val( 2p) 1.10165 -0.05441 170 C 7 py Ryd( 3p) 0.00381 0.99807 171 C 7 py Ryd( 4p) 0.00037 0.84280 172 C 7 py Ryd( 5p) 0.00003 3.17978 173 C 7 pz Val( 2p) 1.05995 -0.06989 174 C 7 pz Ryd( 3p) 0.00225 0.78316 175 C 7 pz Ryd( 4p) 0.00031 0.80271 176 C 7 pz Ryd( 5p) 0.00003 2.93609 177 C 7 dxy Ryd( 3d) 0.00060 1.91642 178 C 7 dxy Ryd( 4d) 0.00037 3.62352 179 C 7 dxz Ryd( 3d) 0.00063 1.91994 180 C 7 dxz Ryd( 4d) 0.00022 3.42216 181 C 7 dyz Ryd( 3d) 0.00137 1.93494 182 C 7 dyz Ryd( 4d) 0.00011 3.45180 183 C 7 dx2y2 Ryd( 3d) 0.00094 2.05689 184 C 7 dx2y2 Ryd( 4d) 0.00020 3.58328 185 C 7 dz2 Ryd( 3d) 0.00067 1.67317 186 C 7 dz2 Ryd( 4d) 0.00006 3.19908 187 H 8 s Val( 1s) 0.79807 0.06439 188 H 8 s Ryd( 2s) 0.00117 1.04924 189 H 8 s Ryd( 3s) 0.00019 2.40489 190 H 8 px Ryd( 2p) 0.00028 2.36225 191 H 8 py Ryd( 2p) 0.00041 2.27639 192 H 8 pz Ryd( 2p) 0.00024 2.05512 193 C 9 s Cor( 1s) 1.99999 -10.16682 194 C 9 s Val( 2s) 1.08100 -0.16535 195 C 9 s Ryd( 3s) 0.00021 1.07729 196 C 9 s Ryd( 4s) 0.00002 7.52656 197 C 9 s Ryd( 5s) 0.00001 16.50550 198 C 9 px Val( 2p) 1.07965 -0.07130 199 C 9 px Ryd( 3p) 0.00095 0.51613 200 C 9 px Ryd( 4p) 0.00020 1.63834 201 C 9 px Ryd( 5p) 0.00007 2.44457 202 C 9 py Val( 2p) 1.20967 -0.09353 203 C 9 py Ryd( 3p) 0.00228 0.57902 204 C 9 py Ryd( 4p) 0.00005 1.40651 205 C 9 py Ryd( 5p) 0.00001 2.30810 206 C 9 pz Val( 2p) 1.20161 -0.09299 207 C 9 pz Ryd( 3p) 0.00141 0.55320 208 C 9 pz Ryd( 4p) 0.00007 1.34572 209 C 9 pz Ryd( 5p) 0.00001 2.25754 210 C 9 dxy Ryd( 3d) 0.00041 1.69037 211 C 9 dxy Ryd( 4d) 0.00006 3.11446 212 C 9 dxz Ryd( 3d) 0.00083 1.67284 213 C 9 dxz Ryd( 4d) 0.00005 3.19082 214 C 9 dyz Ryd( 3d) 0.00119 1.75750 215 C 9 dyz Ryd( 4d) 0.00004 3.27732 216 C 9 dx2y2 Ryd( 3d) 0.00151 1.84132 217 C 9 dx2y2 Ryd( 4d) 0.00003 3.40780 218 C 9 dz2 Ryd( 3d) 0.00086 1.76514 219 C 9 dz2 Ryd( 4d) 0.00003 3.13931 220 H 10 s Val( 1s) 0.79366 0.04949 221 H 10 s Ryd( 2s) 0.00066 0.49697 222 H 10 s Ryd( 3s) 0.00005 2.31755 223 H 10 px Ryd( 2p) 0.00013 2.03542 224 H 10 py Ryd( 2p) 0.00043 2.40186 225 H 10 pz Ryd( 2p) 0.00008 1.95019 226 H 11 s Val( 1s) 0.79145 0.04923 227 H 11 s Ryd( 2s) 0.00070 0.47851 228 H 11 s Ryd( 3s) 0.00006 2.35157 229 H 11 px Ryd( 2p) 0.00022 2.16006 230 H 11 py Ryd( 2p) 0.00009 1.98059 231 H 11 pz Ryd( 2p) 0.00033 2.30340 232 H 12 s Val( 1s) 0.78769 0.04756 233 H 12 s Ryd( 2s) 0.00079 0.51520 234 H 12 s Ryd( 3s) 0.00005 2.37067 235 H 12 px Ryd( 2p) 0.00010 1.97656 236 H 12 py Ryd( 2p) 0.00025 2.17750 237 H 12 pz Ryd( 2p) 0.00031 2.26181 238 H 13 s Val( 1s) 0.79973 0.06328 239 H 13 s Ryd( 2s) 0.00133 1.00849 240 H 13 s Ryd( 3s) 0.00020 2.41078 241 H 13 px Ryd( 2p) 0.00015 2.31712 242 H 13 py Ryd( 2p) 0.00045 2.30938 243 H 13 pz Ryd( 2p) 0.00034 2.08940 244 C 14 s Cor( 1s) 1.99999 -10.16866 245 C 14 s Val( 2s) 1.08151 -0.16743 246 C 14 s Ryd( 3s) 0.00046 1.76972 247 C 14 s Ryd( 4s) 0.00004 9.63930 248 C 14 s Ryd( 5s) 0.00000 10.89990 249 C 14 px Val( 2p) 1.17808 -0.08857 250 C 14 px Ryd( 3p) 0.00255 0.59889 251 C 14 px Ryd( 4p) 0.00009 1.62668 252 C 14 px Ryd( 5p) 0.00002 2.52323 253 C 14 py Val( 2p) 1.12973 -0.08301 254 C 14 py Ryd( 3p) 0.00110 0.63788 255 C 14 py Ryd( 4p) 0.00020 1.86552 256 C 14 py Ryd( 5p) 0.00003 2.60749 257 C 14 pz Val( 2p) 1.18915 -0.09252 258 C 14 pz Ryd( 3p) 0.00106 0.53714 259 C 14 pz Ryd( 4p) 0.00009 1.41440 260 C 14 pz Ryd( 5p) 0.00001 2.42240 261 C 14 dxy Ryd( 3d) 0.00167 1.72363 262 C 14 dxy Ryd( 4d) 0.00004 3.53255 263 C 14 dxz Ryd( 3d) 0.00151 1.68147 264 C 14 dxz Ryd( 4d) 0.00004 3.45722 265 C 14 dyz Ryd( 3d) 0.00086 1.67871 266 C 14 dyz Ryd( 4d) 0.00005 3.20090 267 C 14 dx2y2 Ryd( 3d) 0.00040 1.65074 268 C 14 dx2y2 Ryd( 4d) 0.00007 3.18729 269 C 14 dz2 Ryd( 3d) 0.00092 1.67967 270 C 14 dz2 Ryd( 4d) 0.00003 3.23947 271 H 15 s Val( 1s) 0.78832 0.04759 272 H 15 s Ryd( 2s) 0.00087 0.53515 273 H 15 s Ryd( 3s) 0.00007 2.41968 274 H 15 px Ryd( 2p) 0.00014 2.05149 275 H 15 py Ryd( 2p) 0.00010 1.99569 276 H 15 pz Ryd( 2p) 0.00040 2.45762 277 H 16 s Val( 1s) 0.78529 0.05284 278 H 16 s Ryd( 2s) 0.00096 0.58067 279 H 16 s Ryd( 3s) 0.00008 2.35474 280 H 16 px Ryd( 2p) 0.00027 2.29178 281 H 16 py Ryd( 2p) 0.00012 2.07080 282 H 16 pz Ryd( 2p) 0.00021 2.19659 283 H 17 s Val( 1s) 0.79093 0.05161 284 H 17 s Ryd( 2s) 0.00084 0.59807 285 H 17 s Ryd( 3s) 0.00007 2.27268 286 H 17 px Ryd( 2p) 0.00020 2.17468 287 H 17 py Ryd( 2p) 0.00035 2.34664 288 H 17 pz Ryd( 2p) 0.00007 1.95728 289 N 18 s Cor( 1s) 1.99999 -14.32659 290 N 18 s Val( 2s) 1.35572 -0.38424 291 N 18 s Ryd( 3s) 0.00304 3.69620 292 N 18 s Ryd( 4s) 0.00019 2.05945 293 N 18 s Ryd( 5s) 0.00000 30.75344 294 N 18 px Val( 2p) 1.23703 -0.14010 295 N 18 px Ryd( 3p) 0.00400 1.23754 296 N 18 px Ryd( 4p) 0.00046 1.07081 297 N 18 px Ryd( 5p) 0.00008 4.54965 298 N 18 py Val( 2p) 1.15282 -0.19240 299 N 18 py Ryd( 3p) 0.00247 0.66316 300 N 18 py Ryd( 4p) 0.00013 0.77207 301 N 18 py Ryd( 5p) 0.00004 4.05981 302 N 18 pz Val( 2p) 1.64674 -0.21551 303 N 18 pz Ryd( 3p) 0.00563 0.79444 304 N 18 pz Ryd( 4p) 0.00040 0.76008 305 N 18 pz Ryd( 5p) 0.00002 4.45845 306 N 18 dxy Ryd( 3d) 0.00025 1.53101 307 N 18 dxy Ryd( 4d) 0.00010 5.06900 308 N 18 dxz Ryd( 3d) 0.00443 2.14692 309 N 18 dxz Ryd( 4d) 0.00013 5.26730 310 N 18 dyz Ryd( 3d) 0.00328 1.42209 311 N 18 dyz Ryd( 4d) 0.00001 4.94318 312 N 18 dx2y2 Ryd( 3d) 0.00163 1.85756 313 N 18 dx2y2 Ryd( 4d) 0.00006 5.14679 314 N 18 dz2 Ryd( 3d) 0.00448 1.65584 315 N 18 dz2 Ryd( 4d) 0.00019 5.12753 316 C 19 s Cor( 1s) 1.99999 -10.22518 317 C 19 s Val( 2s) 0.94725 -0.11628 318 C 19 s Ryd( 3s) 0.00601 1.72293 319 C 19 s Ryd( 4s) 0.00035 13.49474 320 C 19 s Ryd( 5s) 0.00002 4.64568 321 C 19 px Val( 2p) 0.97739 -0.03238 322 C 19 px Ryd( 3p) 0.00446 1.07161 323 C 19 px Ryd( 4p) 0.00034 3.02732 324 C 19 px Ryd( 5p) 0.00026 3.00834 325 C 19 py Val( 2p) 0.86985 -0.12930 326 C 19 py Ryd( 3p) 0.00139 0.69166 327 C 19 py Ryd( 4p) 0.00013 1.46148 328 C 19 py Ryd( 5p) 0.00009 1.97344 329 C 19 pz Val( 2p) 1.08909 -0.04113 330 C 19 pz Ryd( 3p) 0.00560 1.23309 331 C 19 pz Ryd( 4p) 0.00023 2.32211 332 C 19 pz Ryd( 5p) 0.00011 2.33213 333 C 19 dxy Ryd( 3d) 0.00071 1.92897 334 C 19 dxy Ryd( 4d) 0.00003 2.70879 335 C 19 dxz Ryd( 3d) 0.00132 2.29501 336 C 19 dxz Ryd( 4d) 0.00039 3.40638 337 C 19 dyz Ryd( 3d) 0.00054 1.97755 338 C 19 dyz Ryd( 4d) 0.00004 2.48582 339 C 19 dx2y2 Ryd( 3d) 0.00117 2.48346 340 C 19 dx2y2 Ryd( 4d) 0.00011 3.33857 341 C 19 dz2 Ryd( 3d) 0.00086 2.29900 342 C 19 dz2 Ryd( 4d) 0.00049 3.35377 343 C 20 s Cor( 1s) 1.99999 -10.22516 344 C 20 s Val( 2s) 0.94726 -0.11628 345 C 20 s Ryd( 3s) 0.00601 1.72164 346 C 20 s Ryd( 4s) 0.00035 13.49274 347 C 20 s Ryd( 5s) 0.00002 4.64640 348 C 20 px Val( 2p) 0.97736 -0.03235 349 C 20 px Ryd( 3p) 0.00446 1.07148 350 C 20 px Ryd( 4p) 0.00035 3.02838 351 C 20 px Ryd( 5p) 0.00026 3.01230 352 C 20 py Val( 2p) 0.86990 -0.12931 353 C 20 py Ryd( 3p) 0.00139 0.69176 354 C 20 py Ryd( 4p) 0.00013 1.46092 355 C 20 py Ryd( 5p) 0.00009 1.97361 356 C 20 pz Val( 2p) 1.08915 -0.04110 357 C 20 pz Ryd( 3p) 0.00560 1.23293 358 C 20 pz Ryd( 4p) 0.00023 2.32035 359 C 20 pz Ryd( 5p) 0.00011 2.33299 360 C 20 dxy Ryd( 3d) 0.00071 1.92879 361 C 20 dxy Ryd( 4d) 0.00003 2.70891 362 C 20 dxz Ryd( 3d) 0.00132 2.29485 363 C 20 dxz Ryd( 4d) 0.00039 3.40660 364 C 20 dyz Ryd( 3d) 0.00054 1.97718 365 C 20 dyz Ryd( 4d) 0.00004 2.48594 366 C 20 dx2y2 Ryd( 3d) 0.00117 2.48332 367 C 20 dx2y2 Ryd( 4d) 0.00011 3.33864 368 C 20 dz2 Ryd( 3d) 0.00086 2.29904 369 C 20 dz2 Ryd( 4d) 0.00049 3.35436 370 N 21 s Cor( 1s) 1.99999 -14.32659 371 N 21 s Val( 2s) 1.35574 -0.38422 372 N 21 s Ryd( 3s) 0.00303 3.69907 373 N 21 s Ryd( 4s) 0.00019 2.06280 374 N 21 s Ryd( 5s) 0.00000 30.74958 375 N 21 px Val( 2p) 1.23699 -0.14009 376 N 21 px Ryd( 3p) 0.00400 1.23830 377 N 21 px Ryd( 4p) 0.00046 1.07060 378 N 21 px Ryd( 5p) 0.00008 4.54985 379 N 21 py Val( 2p) 1.15290 -0.19239 380 N 21 py Ryd( 3p) 0.00247 0.66342 381 N 21 py Ryd( 4p) 0.00013 0.77247 382 N 21 py Ryd( 5p) 0.00004 4.05992 383 N 21 pz Val( 2p) 1.64672 -0.21550 384 N 21 pz Ryd( 3p) 0.00563 0.79425 385 N 21 pz Ryd( 4p) 0.00040 0.75987 386 N 21 pz Ryd( 5p) 0.00002 4.45820 387 N 21 dxy Ryd( 3d) 0.00025 1.53108 388 N 21 dxy Ryd( 4d) 0.00010 5.06906 389 N 21 dxz Ryd( 3d) 0.00443 2.14688 390 N 21 dxz Ryd( 4d) 0.00013 5.26733 391 N 21 dyz Ryd( 3d) 0.00328 1.42234 392 N 21 dyz Ryd( 4d) 0.00001 4.94353 393 N 21 dx2y2 Ryd( 3d) 0.00163 1.85771 394 N 21 dx2y2 Ryd( 4d) 0.00006 5.14681 395 N 21 dz2 Ryd( 3d) 0.00447 1.65574 396 N 21 dz2 Ryd( 4d) 0.00019 5.12768 397 C 22 s Cor( 1s) 1.99999 -10.20341 398 C 22 s Val( 2s) 0.82342 -0.04268 399 C 22 s Ryd( 3s) 0.00068 1.34775 400 C 22 s Ryd( 4s) 0.00001 19.00198 401 C 22 px Val( 2p) 0.91782 0.00179 402 C 22 px Ryd( 3p) 0.00724 1.37362 403 C 22 px Ryd( 4p) 0.00037 2.24350 404 C 22 px Ryd( 5p) 0.00026 3.62884 405 C 22 py Val( 2p) 1.07704 -0.04851 406 C 22 py Ryd( 3p) 0.00163 0.94096 407 C 22 py Ryd( 4p) 0.00037 2.01820 408 C 22 py Ryd( 5p) 0.00009 3.35171 409 C 22 pz Val( 2p) 1.03578 -0.06615 410 C 22 pz Ryd( 3p) 0.00375 0.94218 411 C 22 pz Ryd( 4p) 0.00028 1.43638 412 C 22 pz Ryd( 5p) 0.00008 3.05919 413 C 22 dxy Ryd( 3d) 0.00098 2.25255 414 C 22 dxy Ryd( 4d) 0.00019 3.51495 415 C 22 dxz Ryd( 3d) 0.00086 2.20395 416 C 22 dxz Ryd( 4d) 0.00029 3.36921 417 C 22 dyz Ryd( 3d) 0.00106 2.53738 418 C 22 dyz Ryd( 4d) 0.00041 3.38698 419 C 22 dx2y2 Ryd( 3d) 0.00075 2.14355 420 C 22 dx2y2 Ryd( 4d) 0.00044 3.57565 421 C 22 dz2 Ryd( 3d) 0.00070 1.99695 422 C 22 dz2 Ryd( 4d) 0.00014 3.08438 423 C 23 s Cor( 1s) 1.99999 -10.18067 424 C 23 s Val( 2s) 0.88737 -0.05111 425 C 23 s Ryd( 3s) 0.00047 1.97939 426 C 23 s Ryd( 4s) 0.00010 11.53288 427 C 23 s Ryd( 5s) 0.00001 8.69970 428 C 23 px Val( 2p) 1.07708 -0.01382 429 C 23 px Ryd( 3p) 0.00403 0.98421 430 C 23 px Ryd( 4p) 0.00025 1.52506 431 C 23 px Ryd( 5p) 0.00021 3.82880 432 C 23 py Val( 2p) 1.03468 -0.04257 433 C 23 py Ryd( 3p) 0.00310 1.05455 434 C 23 py Ryd( 4p) 0.00025 1.26970 435 C 23 py Ryd( 5p) 0.00007 3.41682 436 C 23 pz Val( 2p) 1.00597 -0.06364 437 C 23 pz Ryd( 3p) 0.00235 0.92343 438 C 23 pz Ryd( 4p) 0.00026 0.87975 439 C 23 pz Ryd( 5p) 0.00006 3.15953 440 C 23 dxy Ryd( 3d) 0.00057 2.28632 441 C 23 dxy Ryd( 4d) 0.00046 3.44865 442 C 23 dxz Ryd( 3d) 0.00060 2.08935 443 C 23 dxz Ryd( 4d) 0.00021 3.28074 444 C 23 dyz Ryd( 3d) 0.00077 2.28951 445 C 23 dyz Ryd( 4d) 0.00022 3.33689 446 C 23 dx2y2 Ryd( 3d) 0.00054 2.40590 447 C 23 dx2y2 Ryd( 4d) 0.00043 3.48701 448 C 23 dz2 Ryd( 3d) 0.00051 2.17352 449 C 23 dz2 Ryd( 4d) 0.00020 3.05256 450 C 24 s Cor( 1s) 1.99999 -10.16457 451 C 24 s Val( 2s) 0.92090 -0.06479 452 C 24 s Ryd( 3s) 0.00044 2.07373 453 C 24 s Ryd( 4s) 0.00000 18.86110 454 C 24 px Val( 2p) 1.09962 -0.02043 455 C 24 px Ryd( 3p) 0.00440 0.89075 456 C 24 px Ryd( 4p) 0.00025 0.99362 457 C 24 px Ryd( 5p) 0.00012 3.30978 458 C 24 py Val( 2p) 1.10215 -0.05446 459 C 24 py Ryd( 3p) 0.00382 0.99966 460 C 24 py Ryd( 4p) 0.00036 0.84679 461 C 24 py Ryd( 5p) 0.00003 3.18996 462 C 24 pz Val( 2p) 1.05907 -0.07002 463 C 24 pz Ryd( 3p) 0.00224 0.78595 464 C 24 pz Ryd( 4p) 0.00032 0.80301 465 C 24 pz Ryd( 5p) 0.00004 2.94154 466 C 24 dxy Ryd( 3d) 0.00060 1.91769 467 C 24 dxy Ryd( 4d) 0.00037 3.62618 468 C 24 dxz Ryd( 3d) 0.00063 1.91980 469 C 24 dxz Ryd( 4d) 0.00022 3.42465 470 C 24 dyz Ryd( 3d) 0.00136 1.93220 471 C 24 dyz Ryd( 4d) 0.00011 3.45402 472 C 24 dx2y2 Ryd( 3d) 0.00093 2.05573 473 C 24 dx2y2 Ryd( 4d) 0.00020 3.58496 474 C 24 dz2 Ryd( 3d) 0.00068 1.66970 475 C 24 dz2 Ryd( 4d) 0.00006 3.20011 476 C 25 s Cor( 1s) 1.99999 -10.17854 477 C 25 s Val( 2s) 0.88977 -0.05600 478 C 25 s Ryd( 3s) 0.00031 1.61793 479 C 25 s Ryd( 4s) 0.00007 4.57944 480 C 25 s Ryd( 5s) 0.00001 17.31993 481 C 25 px Val( 2p) 1.06017 -0.02567 482 C 25 px Ryd( 3p) 0.00551 1.09768 483 C 25 px Ryd( 4p) 0.00019 1.19703 484 C 25 px Ryd( 5p) 0.00015 3.56778 485 C 25 py Val( 2p) 1.04847 -0.03237 486 C 25 py Ryd( 3p) 0.00188 0.85585 487 C 25 py Ryd( 4p) 0.00025 0.88669 488 C 25 py Ryd( 5p) 0.00012 3.05162 489 C 25 pz Val( 2p) 1.01741 -0.05916 490 C 25 pz Ryd( 3p) 0.00164 0.76913 491 C 25 pz Ryd( 4p) 0.00022 0.84085 492 C 25 pz Ryd( 5p) 0.00009 2.72198 493 C 25 dxy Ryd( 3d) 0.00059 2.45266 494 C 25 dxy Ryd( 4d) 0.00034 3.22653 495 C 25 dxz Ryd( 3d) 0.00051 2.34787 496 C 25 dxz Ryd( 4d) 0.00021 2.94741 497 C 25 dyz Ryd( 3d) 0.00074 2.81821 498 C 25 dyz Ryd( 4d) 0.00039 3.23743 499 C 25 dx2y2 Ryd( 4d) 0.00044 2.38834 500 C 25 dx2y2 Ryd( 3d) 0.00049 3.26088 501 C 25 dz2 Ryd( 3d) 0.00050 2.31496 502 C 25 dz2 Ryd( 4d) 0.00013 2.75199 503 C 26 s Cor( 1s) 1.99999 -10.16542 504 C 26 s Val( 2s) 0.92068 -0.06734 505 C 26 s Ryd( 3s) 0.00044 2.02591 506 C 26 s Ryd( 4s) 0.00000 19.08205 507 C 26 px Val( 2p) 1.07986 -0.01522 508 C 26 px Ryd( 3p) 0.00388 0.77497 509 C 26 px Ryd( 4p) 0.00025 1.23005 510 C 26 px Ryd( 5p) 0.00013 3.30428 511 C 26 py Val( 2p) 1.11037 -0.05312 512 C 26 py Ryd( 3p) 0.00416 1.01735 513 C 26 py Ryd( 4p) 0.00028 0.96250 514 C 26 py Ryd( 5p) 0.00003 3.17005 515 C 26 pz Val( 2p) 1.07200 -0.08038 516 C 26 pz Ryd( 3p) 0.00296 0.83726 517 C 26 pz Ryd( 4p) 0.00037 0.68380 518 C 26 pz Ryd( 5p) 0.00003 2.95660 519 C 26 dxy Ryd( 3d) 0.00077 2.02939 520 C 26 dxy Ryd( 4d) 0.00029 3.65057 521 C 26 dxz Ryd( 3d) 0.00061 1.68169 522 C 26 dxz Ryd( 4d) 0.00016 3.39353 523 C 26 dyz Ryd( 3d) 0.00124 1.77724 524 C 26 dyz Ryd( 4d) 0.00019 3.43474 525 C 26 dx2y2 Ryd( 3d) 0.00093 2.05378 526 C 26 dx2y2 Ryd( 4d) 0.00026 3.61761 527 C 26 dz2 Ryd( 3d) 0.00077 1.73643 528 C 26 dz2 Ryd( 4d) 0.00008 3.19725 529 C 27 s Cor( 1s) 1.99999 -10.18450 530 C 27 s Val( 2s) 0.88763 -0.05325 531 C 27 s Ryd( 3s) 0.00072 3.54691 532 C 27 s Ryd( 4s) 0.00011 9.92637 533 C 27 s Ryd( 5s) 0.00001 5.77540 534 C 27 px Val( 2p) 1.08066 -0.02398 535 C 27 px Ryd( 3p) 0.00351 0.97685 536 C 27 px Ryd( 4p) 0.00025 1.67222 537 C 27 px Ryd( 5p) 0.00022 3.74277 538 C 27 py Val( 2p) 1.05014 -0.04133 539 C 27 py Ryd( 3p) 0.00318 1.06513 540 C 27 py Ryd( 4p) 0.00023 1.45838 541 C 27 py Ryd( 5p) 0.00008 3.41613 542 C 27 pz Val( 2p) 1.00728 -0.06667 543 C 27 pz Ryd( 3p) 0.00172 0.85933 544 C 27 pz Ryd( 4p) 0.00025 0.99884 545 C 27 pz Ryd( 5p) 0.00009 3.07465 546 C 27 dxy Ryd( 4d) 0.00049 2.17075 547 C 27 dxy Ryd( 3d) 0.00051 3.48909 548 C 27 dxz Ryd( 3d) 0.00048 2.16103 549 C 27 dxz Ryd( 4d) 0.00031 3.26224 550 C 27 dyz Ryd( 3d) 0.00082 2.36408 551 C 27 dyz Ryd( 4d) 0.00025 3.38107 552 C 27 dx2y2 Ryd( 3d) 0.00063 2.32987 553 C 27 dx2y2 Ryd( 4d) 0.00036 3.54810 554 C 27 dz2 Ryd( 3d) 0.00062 2.05698 555 C 27 dz2 Ryd( 4d) 0.00010 3.10510 556 C 28 s Cor( 1s) 1.99999 -10.16866 557 C 28 s Val( 2s) 1.08151 -0.16743 558 C 28 s Ryd( 3s) 0.00045 1.77458 559 C 28 s Ryd( 4s) 0.00004 9.84073 560 C 28 s Ryd( 5s) 0.00000 10.64842 561 C 28 px Val( 2p) 1.17811 -0.08858 562 C 28 px Ryd( 3p) 0.00255 0.59865 563 C 28 px Ryd( 4p) 0.00009 1.62412 564 C 28 px Ryd( 5p) 0.00002 2.52670 565 C 28 py Val( 2p) 1.12973 -0.08300 566 C 28 py Ryd( 3p) 0.00110 0.63790 567 C 28 py Ryd( 4p) 0.00021 1.86765 568 C 28 py Ryd( 5p) 0.00003 2.61184 569 C 28 pz Val( 2p) 1.18915 -0.09252 570 C 28 pz Ryd( 3p) 0.00106 0.53680 571 C 28 pz Ryd( 4p) 0.00009 1.41210 572 C 28 pz Ryd( 5p) 0.00001 2.42576 573 C 28 dxy Ryd( 3d) 0.00166 1.72424 574 C 28 dxy Ryd( 4d) 0.00004 3.53094 575 C 28 dxz Ryd( 3d) 0.00150 1.68285 576 C 28 dxz Ryd( 4d) 0.00004 3.45383 577 C 28 dyz Ryd( 3d) 0.00085 1.67958 578 C 28 dyz Ryd( 4d) 0.00005 3.19852 579 C 28 dx2y2 Ryd( 3d) 0.00040 1.65169 580 C 28 dx2y2 Ryd( 4d) 0.00007 3.18742 581 C 28 dz2 Ryd( 3d) 0.00093 1.68099 582 C 28 dz2 Ryd( 4d) 0.00003 3.24218 583 H 29 s Val( 1s) 0.78528 0.05286 584 H 29 s Ryd( 2s) 0.00095 0.58200 585 H 29 s Ryd( 3s) 0.00008 2.35354 586 H 29 px Ryd( 2p) 0.00027 2.29430 587 H 29 py Ryd( 2p) 0.00012 2.06896 588 H 29 pz Ryd( 2p) 0.00021 2.19524 589 H 30 s Val( 1s) 0.79092 0.05163 590 H 30 s Ryd( 2s) 0.00083 0.59827 591 H 30 s Ryd( 3s) 0.00007 2.27251 592 H 30 px Ryd( 2p) 0.00020 2.17422 593 H 30 py Ryd( 2p) 0.00036 2.34810 594 H 30 pz Ryd( 2p) 0.00007 1.95637 595 H 31 s Val( 1s) 0.78829 0.04760 596 H 31 s Ryd( 2s) 0.00086 0.53523 597 H 31 s Ryd( 3s) 0.00007 2.41940 598 H 31 px Ryd( 2p) 0.00014 2.04912 599 H 31 py Ryd( 2p) 0.00010 1.99485 600 H 31 pz Ryd( 2p) 0.00041 2.45991 601 H 32 s Val( 1s) 0.79975 0.06359 602 H 32 s Ryd( 2s) 0.00133 1.01251 603 H 32 s Ryd( 3s) 0.00020 2.41111 604 H 32 px Ryd( 2p) 0.00015 2.31776 605 H 32 py Ryd( 2p) 0.00044 2.30877 606 H 32 pz Ryd( 2p) 0.00034 2.08896 607 C 33 s Cor( 1s) 1.99999 -10.16683 608 C 33 s Val( 2s) 1.08100 -0.16533 609 C 33 s Ryd( 3s) 0.00021 1.08595 610 C 33 s Ryd( 4s) 0.00002 7.31749 611 C 33 s Ryd( 5s) 0.00001 16.71877 612 C 33 px Val( 2p) 1.07979 -0.07137 613 C 33 px Ryd( 3p) 0.00094 0.51493 614 C 33 px Ryd( 4p) 0.00020 1.63080 615 C 33 px Ryd( 5p) 0.00007 2.44488 616 C 33 py Val( 2p) 1.20966 -0.09359 617 C 33 py Ryd( 3p) 0.00226 0.58479 618 C 33 py Ryd( 4p) 0.00005 1.42243 619 C 33 py Ryd( 5p) 0.00001 2.29461 620 C 33 pz Val( 2p) 1.20150 -0.09297 621 C 33 pz Ryd( 3p) 0.00143 0.55190 622 C 33 pz Ryd( 4p) 0.00007 1.35407 623 C 33 pz Ryd( 5p) 0.00001 2.25078 624 C 33 dxy Ryd( 3d) 0.00035 1.68044 625 C 33 dxy Ryd( 4d) 0.00006 3.10378 626 C 33 dxz Ryd( 3d) 0.00089 1.66175 627 C 33 dxz Ryd( 4d) 0.00005 3.23829 628 C 33 dyz Ryd( 3d) 0.00124 1.74782 629 C 33 dyz Ryd( 4d) 0.00004 3.31360 630 C 33 dx2y2 Ryd( 3d) 0.00159 1.83109 631 C 33 dx2y2 Ryd( 4d) 0.00003 3.44022 632 C 33 dz2 Ryd( 3d) 0.00080 1.74024 633 C 33 dz2 Ryd( 4d) 0.00004 3.09653 634 H 34 s Val( 1s) 0.79020 0.04896 635 H 34 s Ryd( 2s) 0.00072 0.47726 636 H 34 s Ryd( 3s) 0.00006 2.37034 637 H 34 px Ryd( 2p) 0.00023 2.16511 638 H 34 py Ryd( 2p) 0.00006 1.93835 639 H 34 pz Ryd( 2p) 0.00036 2.34029 640 H 35 s Val( 1s) 0.78802 0.04776 641 H 35 s Ryd( 2s) 0.00078 0.50722 642 H 35 s Ryd( 3s) 0.00005 2.37419 643 H 35 px Ryd( 2p) 0.00010 1.99244 644 H 35 py Ryd( 2p) 0.00031 2.26836 645 H 35 pz Ryd( 2p) 0.00024 2.17533 646 H 36 s Val( 1s) 0.79449 0.04968 647 H 36 s Ryd( 2s) 0.00065 0.50629 648 H 36 s Ryd( 3s) 0.00005 2.30014 649 H 36 px Ryd( 2p) 0.00011 2.03520 650 H 36 py Ryd( 2p) 0.00039 2.36122 651 H 36 pz Ryd( 2p) 0.00012 2.00315 652 H 37 s Val( 1s) 0.79808 0.06408 653 H 37 s Ryd( 2s) 0.00116 1.05001 654 H 37 s Ryd( 3s) 0.00019 2.40472 655 H 37 px Ryd( 2p) 0.00028 2.36509 656 H 37 py Ryd( 2p) 0.00041 2.27758 657 H 37 pz Ryd( 2p) 0.00024 2.05410 658 C 38 s Cor( 1s) 1.99999 -10.16143 659 C 38 s Val( 2s) 1.08123 -0.15916 660 C 38 s Ryd( 3s) 0.00047 1.25185 661 C 38 s Ryd( 4s) 0.00002 8.73548 662 C 38 s Ryd( 5s) 0.00000 13.51994 663 C 38 px Val( 2p) 1.19401 -0.08336 664 C 38 px Ryd( 3p) 0.00270 0.62336 665 C 38 px Ryd( 4p) 0.00005 1.30374 666 C 38 px Ryd( 5p) 0.00002 2.65204 667 C 38 py Val( 2p) 1.14070 -0.07748 668 C 38 py Ryd( 3p) 0.00125 0.57554 669 C 38 py Ryd( 4p) 0.00015 1.46327 670 C 38 py Ryd( 5p) 0.00003 2.56725 671 C 38 pz Val( 2p) 1.15950 -0.08153 672 C 38 pz Ryd( 3p) 0.00076 0.57864 673 C 38 pz Ryd( 4p) 0.00016 1.37779 674 C 38 pz Ryd( 5p) 0.00002 2.48144 675 C 38 dxy Ryd( 3d) 0.00149 1.63266 676 C 38 dxy Ryd( 4d) 0.00007 3.56804 677 C 38 dxz Ryd( 3d) 0.00153 1.59965 678 C 38 dxz Ryd( 4d) 0.00007 3.52206 679 C 38 dyz Ryd( 3d) 0.00199 1.70098 680 C 38 dyz Ryd( 4d) 0.00005 3.53920 681 C 38 dx2y2 Ryd( 3d) 0.00039 1.64533 682 C 38 dx2y2 Ryd( 4d) 0.00004 3.27047 683 C 38 dz2 Ryd( 3d) 0.00039 1.51756 684 C 38 dz2 Ryd( 4d) 0.00002 3.02627 685 H 39 s Val( 1s) 0.77529 0.06501 686 H 39 s Ryd( 2s) 0.00093 0.61846 687 H 39 s Ryd( 3s) 0.00008 2.33885 688 H 39 px Ryd( 2p) 0.00022 2.17421 689 H 39 py Ryd( 2p) 0.00015 2.07239 690 H 39 pz Ryd( 2p) 0.00025 2.29361 691 H 40 s Val( 1s) 0.78727 0.05401 692 H 40 s Ryd( 2s) 0.00088 0.52805 693 H 40 s Ryd( 3s) 0.00007 2.42798 694 H 40 px Ryd( 2p) 0.00020 2.15128 695 H 40 py Ryd( 2p) 0.00024 2.27113 696 H 40 pz Ryd( 2p) 0.00017 2.10890 697 H 41 s Val( 1s) 0.79745 0.05467 698 H 41 s Ryd( 2s) 0.00079 0.57343 699 H 41 s Ryd( 3s) 0.00006 2.29122 700 H 41 px Ryd( 2p) 0.00027 2.27466 701 H 41 py Ryd( 2p) 0.00018 2.13478 702 H 41 pz Ryd( 2p) 0.00015 2.07854 703 H 42 s Val( 1s) 0.82527 0.02463 704 H 42 s Ryd( 2s) 0.00303 0.59924 705 H 42 s Ryd( 3s) 0.00014 2.42454 706 H 42 px Ryd( 2p) 0.00008 2.24773 707 H 42 py Ryd( 2p) 0.00012 1.79904 708 H 42 pz Ryd( 2p) 0.00097 2.62092 709 H 43 s Val( 1s) 0.82532 0.02456 710 H 43 s Ryd( 2s) 0.00303 0.59924 711 H 43 s Ryd( 3s) 0.00014 2.42466 712 H 43 px Ryd( 2p) 0.00008 2.24772 713 H 43 py Ryd( 2p) 0.00012 1.79941 714 H 43 pz Ryd( 2p) 0.00097 2.62094 715 H 44 s Val( 1s) 0.77526 0.06506 716 H 44 s Ryd( 2s) 0.00094 0.61913 717 H 44 s Ryd( 3s) 0.00008 2.33873 718 H 44 px Ryd( 2p) 0.00022 2.17541 719 H 44 py Ryd( 2p) 0.00015 2.07303 720 H 44 pz Ryd( 2p) 0.00025 2.29161 721 H 45 s Val( 1s) 0.78727 0.05401 722 H 45 s Ryd( 2s) 0.00088 0.52824 723 H 45 s Ryd( 3s) 0.00007 2.42804 724 H 45 px Ryd( 2p) 0.00020 2.14983 725 H 45 py Ryd( 2p) 0.00024 2.27266 726 H 45 pz Ryd( 2p) 0.00017 2.10818 727 H 46 s Val( 1s) 0.79743 0.05469 728 H 46 s Ryd( 2s) 0.00079 0.57329 729 H 46 s Ryd( 3s) 0.00006 2.29156 730 H 46 px Ryd( 2p) 0.00027 2.27466 731 H 46 py Ryd( 2p) 0.00018 2.13305 732 H 46 pz Ryd( 2p) 0.00015 2.08035 Population inversion found on atom C 2 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom N 18 Population inversion found on atom C 19 Population inversion found on atom C 20 Population inversion found on atom N 21 Population inversion found on atom C 23 Population inversion found on atom C 24 Population inversion found on atom C 25 Population inversion found on atom C 26 Population inversion found on atom C 27 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.58709 1.99999 4.57545 0.01166 6.58709 C 2 -0.02112 1.99999 4.00544 0.01569 6.02112 C 3 0.12535 1.99999 3.85408 0.02058 5.87465 C 4 -0.04032 1.99999 4.02541 0.01493 6.04032 C 5 -0.20063 1.99999 4.18280 0.01784 6.20063 C 6 -0.03060 1.99999 4.01582 0.01479 6.03060 C 7 -0.19905 1.99999 4.18192 0.01715 6.19905 H 8 0.19964 0.00000 0.79807 0.00229 0.80036 C 9 -0.58219 1.99999 4.57193 0.01028 6.58219 H 10 0.20499 0.00000 0.79366 0.00135 0.79501 H 11 0.20716 0.00000 0.79145 0.00139 0.79284 H 12 0.21081 0.00000 0.78769 0.00150 0.78919 H 13 0.19780 0.00000 0.79973 0.00247 0.80220 C 14 -0.58969 1.99999 4.57847 0.01123 6.58969 H 15 0.21009 0.00000 0.78832 0.00159 0.78991 H 16 0.21307 0.00000 0.78529 0.00164 0.78693 H 17 0.20755 0.00000 0.79093 0.00152 0.79245 N 18 -0.42333 1.99999 5.39231 0.03103 7.42333 C 19 0.09180 1.99999 3.88358 0.02463 5.90820 C 20 0.09170 1.99999 3.88368 0.02464 5.90830 N 21 -0.42336 1.99999 5.39235 0.03102 7.42336 C 22 0.12537 1.99999 3.85406 0.02059 5.87463 C 23 -0.02076 1.99999 4.00510 0.01567 6.02076 C 24 -0.19892 1.99999 4.18175 0.01719 6.19892 C 25 -0.03059 1.99999 4.01582 0.01478 6.03059 C 26 -0.20072 1.99999 4.18291 0.01783 6.20072 C 27 -0.04062 1.99999 4.02570 0.01494 6.04062 C 28 -0.58971 1.99999 4.57850 0.01123 6.58971 H 29 0.21309 0.00000 0.78528 0.00163 0.78691 H 30 0.20756 0.00000 0.79092 0.00152 0.79244 H 31 0.21012 0.00000 0.78829 0.00159 0.78988 H 32 0.19778 0.00000 0.79975 0.00248 0.80222 C 33 -0.58229 1.99999 4.57196 0.01035 6.58229 H 34 0.20838 0.00000 0.79020 0.00142 0.79162 H 35 0.21049 0.00000 0.78802 0.00148 0.78951 H 36 0.20419 0.00000 0.79449 0.00133 0.79581 H 37 0.19965 0.00000 0.79808 0.00227 0.80035 C 38 -0.58707 1.99999 4.57543 0.01165 6.58707 H 39 0.22309 0.00000 0.77529 0.00163 0.77691 H 40 0.21117 0.00000 0.78727 0.00156 0.78883 H 41 0.20109 0.00000 0.79745 0.00146 0.79891 H 42 0.17039 0.00000 0.82527 0.00434 0.82961 H 43 0.17033 0.00000 0.82532 0.00435 0.82967 H 44 0.22311 0.00000 0.77526 0.00163 0.77689 H 45 0.21118 0.00000 0.78727 0.00156 0.78882 H 46 0.20111 0.00000 0.79743 0.00146 0.79889 ==================================================================== * Total * 0.00000 43.99971 113.57517 0.42512 158.00000 Natural Population --------------------------------------------------------- Core 43.99971 ( 99.9993% of 44) Valence 113.57517 ( 99.6273% of 114) Natural Minimal Basis 157.57488 ( 99.7309% of 158) Natural Rydberg Basis 0.42512 ( 0.2691% of 158) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.49)3d( 0.01) C 2 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 3 [core]2s( 0.82)2p( 3.03)3p( 0.01) C 4 [core]2s( 0.89)2p( 3.14)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.89)2p( 3.13)3p( 0.01) C 7 [core]2s( 0.92)2p( 3.26)3p( 0.01) H 8 1s( 0.80) C 9 [core]2s( 1.08)2p( 3.49) H 10 1s( 0.79) H 11 1s( 0.79) H 12 1s( 0.79) H 13 1s( 0.80) C 14 [core]2s( 1.08)2p( 3.50)3d( 0.01) H 15 1s( 0.79) H 16 1s( 0.79) H 17 1s( 0.79) N 18 [core]2s( 1.36)2p( 4.04)3p( 0.01)3d( 0.01) C 19 [core]2s( 0.95)2p( 2.94)3s( 0.01)3p( 0.01) C 20 [core]2s( 0.95)2p( 2.94)3s( 0.01)3p( 0.01) N 21 [core]2s( 1.36)2p( 4.04)3p( 0.01)3d( 0.01) C 22 [core]2s( 0.82)2p( 3.03)3p( 0.01) C 23 [core]2s( 0.89)2p( 3.12)3p( 0.01) C 24 [core]2s( 0.92)2p( 3.26)3p( 0.01) C 25 [core]2s( 0.89)2p( 3.13)3p( 0.01) C 26 [core]2s( 0.92)2p( 3.26)3p( 0.01) C 27 [core]2s( 0.89)2p( 3.14)3p( 0.01) C 28 [core]2s( 1.08)2p( 3.50)3d( 0.01) H 29 1s( 0.79) H 30 1s( 0.79) H 31 1s( 0.79) H 32 1s( 0.80) C 33 [core]2s( 1.08)2p( 3.49) H 34 1s( 0.79) H 35 1s( 0.79) H 36 1s( 0.79) H 37 1s( 0.80) C 38 [core]2s( 1.08)2p( 3.49)3d( 0.01) H 39 1s( 0.78) H 40 1s( 0.79) H 41 1s( 0.80) H 42 1s( 0.83) H 43 1s( 0.83) H 44 1s( 0.78) H 45 1s( 0.79) H 46 1s( 0.80) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 149.97061 8.02939 22 49 0 8 8 10 2 2 1.89 143.61634 14.38366 22 43 0 12 14 16 3 2 1.88 150.75918 7.24082 22 49 0 8 6 8 4 2 1.67 152.05610 5.94390 22 51 0 6 4 8 5 2 1.66 153.32478 4.67522 22 53 0 4 2 8 6 2 1.64 153.32478 4.67522 22 53 0 4 2 8 7 2 1.63 154.53645 3.46355 22 55 0 2 0 8 8 2 1.61 154.53645 3.46355 22 55 0 2 0 8 9 2 1.60 154.53645 3.46355 22 55 0 2 0 8 10 2 1.44 154.53645 3.46355 22 55 0 2 0 8 11 2 1.63 154.53645 3.46355 22 55 0 2 0 8 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 43.99971 ( 99.999% of 44) Valence Lewis 110.53674 ( 96.962% of 114) ================== ============================= Total Lewis 154.53645 ( 97.808% of 158) ----------------------------------------------------- Valence non-Lewis 3.19544 ( 2.022% of 158) Rydberg non-Lewis 0.26811 ( 0.170% of 158) ================== ============================= Total non-Lewis 3.46355 ( 2.192% of 158) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 1) N 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 22 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99999) CR ( 1) C 23 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 1) C 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 1) C 25 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 1) C 26 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR ( 1) C 27 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99999) CR ( 1) C 28 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 1) C 33 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 1) C 38 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.88082) LP ( 1) N 18 s( 28.47%)p 2.50( 71.32%)d 0.01( 0.21%) 0.0000 0.5331 0.0237 0.0022 0.0000 -0.1691 -0.0102 -0.0033 0.0001 -0.0323 -0.0005 0.0032 -0.0001 0.8264 0.0235 0.0024 0.0004 0.0002 0.0003 0.0144 -0.0018 0.0023 -0.0001 -0.0003 -0.0010 -0.0432 0.0042 24. (1.88091) LP ( 1) N 21 s( 28.47%)p 2.50( 71.32%)d 0.01( 0.21%) 0.0000 0.5331 0.0236 0.0022 0.0000 0.1689 0.0102 0.0033 -0.0001 -0.0352 -0.0006 0.0031 -0.0001 -0.8263 -0.0235 -0.0024 -0.0004 -0.0001 -0.0003 0.0144 -0.0018 -0.0026 0.0001 -0.0003 -0.0010 -0.0431 0.0041 25. (1.98142) BD ( 1) C 1- C 2 ( 48.73%) 0.6980* C 1 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0000 0.5520 -0.0112 0.0007 0.0002 0.3169 -0.0099 -0.0023 0.0018 0.5776 -0.0042 -0.0069 -0.0028 -0.5092 0.0026 0.0069 0.0022 0.0186 -0.0006 -0.0170 0.0010 -0.0309 0.0023 -0.0096 -0.0003 0.0014 0.0003 ( 51.27%) 0.7161* C 2 s( 31.21%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 0.5587 0.0023 -0.0003 -0.0001 -0.3226 0.0121 0.0000 -0.0006 -0.5763 0.0025 -0.0022 0.0016 0.5009 -0.0019 0.0032 -0.0037 0.0049 -0.0074 -0.0073 0.0022 -0.0167 -0.0016 -0.0011 0.0067 -0.0038 -0.0058 26. (1.97891) BD ( 1) C 1- H 44 ( 61.07%) 0.7815* C 1 s( 23.28%)p 3.29( 76.62%)d 0.00( 0.10%) 0.0000 0.4825 0.0028 -0.0001 -0.0001 -0.5008 -0.0010 0.0001 0.0005 0.3613 0.0139 -0.0005 0.0001 0.6201 -0.0037 0.0047 0.0006 -0.0163 0.0003 -0.0200 -0.0015 0.0174 0.0010 0.0011 0.0015 0.0047 0.0010 ( 38.93%) 0.6239* H 44 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0003 0.0147 -0.0102 -0.0159 27. (1.97694) BD ( 1) C 1- H 45 ( 60.48%) 0.7777* C 1 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.10%) 0.0000 0.4775 0.0042 -0.0002 0.0000 -0.4994 0.0012 -0.0008 0.0002 -0.5709 0.0078 -0.0042 -0.0002 -0.4420 -0.0131 -0.0011 -0.0003 0.0179 0.0016 0.0184 0.0000 0.0185 0.0015 -0.0019 0.0000 0.0005 -0.0017 ( 39.52%) 0.6287* H 45 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0016 -0.0001 0.0136 0.0152 0.0111 28. (1.98932) BD ( 1) C 1- H 46 ( 60.07%) 0.7750* C 1 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0000 0.4839 0.0026 -0.0002 -0.0001 0.6307 0.0154 -0.0003 -0.0004 -0.4559 0.0060 -0.0020 -0.0013 0.3987 -0.0073 0.0026 0.0011 -0.0177 -0.0030 0.0153 0.0027 -0.0106 -0.0009 0.0113 -0.0012 -0.0090 0.0010 ( 39.93%) 0.6319* H 46 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0004 -0.0168 0.0129 -0.0114 29. (1.96349) BD ( 1) C 2- C 3 ( 49.61%) 0.7043* C 2 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.09%) 0.0000 0.5783 0.0036 -0.0010 0.0002 -0.4979 -0.0155 -0.0019 -0.0025 0.5587 -0.0086 0.0065 0.0006 -0.3227 0.0087 -0.0057 0.0013 -0.0169 0.0046 0.0080 -0.0057 -0.0189 -0.0054 -0.0006 0.0038 -0.0082 -0.0022 ( 50.39%) 0.7099* C 3 s( 35.36%)p 1.83( 64.56%)d 0.00( 0.08%) 0.0000 0.5946 -0.0012 0.0004 0.4619 0.0192 -0.0013 0.0047 -0.5607 0.0007 0.0023 -0.0017 0.3427 -0.0031 -0.0016 -0.0021 -0.0153 0.0037 0.0075 -0.0060 -0.0189 -0.0048 0.0006 0.0064 -0.0082 -0.0034 30. (1.97084) BD ( 1) C 2- C 7 ( 50.95%) 0.7138* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 0.5932 -0.0066 0.0004 0.0002 0.7865 0.0107 0.0053 0.0065 -0.0103 -0.0185 -0.0005 -0.0007 -0.1676 0.0113 -0.0019 0.0010 0.0018 0.0002 -0.0117 -0.0009 -0.0069 -0.0086 0.0174 -0.0055 -0.0099 0.0011 ( 49.05%) 0.7003* C 7 s( 36.35%)p 1.75( 63.53%)d 0.00( 0.13%) 0.0000 0.6028 -0.0069 0.0002 -0.7769 0.0007 0.0052 -0.0063 -0.0212 0.0277 -0.0025 0.0008 0.1730 -0.0210 0.0000 -0.0010 -0.0072 -0.0043 -0.0087 0.0031 -0.0105 -0.0071 0.0252 -0.0052 -0.0177 -0.0002 31. (1.67484) BD ( 2) C 2- C 7 ( 48.27%) 0.6948* C 2 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0081 -0.0019 -0.0005 -0.0001 0.1690 -0.0026 -0.0040 0.0006 0.5955 -0.0013 -0.0111 -0.0001 0.7848 -0.0073 -0.0127 -0.0021 0.0103 -0.0016 0.0101 -0.0027 0.0001 0.0005 -0.0018 -0.0019 -0.0135 -0.0023 ( 51.73%) 0.7192* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0037 0.0001 -0.0001 0.1622 0.0022 0.0038 0.0005 0.5927 0.0073 0.0114 -0.0016 0.7884 0.0110 0.0129 -0.0032 -0.0089 0.0021 -0.0139 0.0020 0.0041 -0.0007 -0.0082 -0.0002 -0.0027 -0.0005 32. (1.96634) BD ( 1) C 3- C 4 ( 50.28%) 0.7091* C 3 s( 36.75%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0000 0.6062 -0.0016 0.0000 0.2647 0.0109 -0.0026 0.0031 0.5527 -0.0015 -0.0032 0.0018 -0.5060 -0.0065 0.0026 0.0023 0.0072 -0.0051 -0.0089 0.0006 -0.0218 -0.0022 -0.0045 0.0078 -0.0032 -0.0056 ( 49.72%) 0.7051* C 4 s( 33.83%)p 1.95( 66.08%)d 0.00( 0.09%) 0.0000 0.5816 0.0043 -0.0024 -0.0001 -0.3582 -0.0157 -0.0019 -0.0025 -0.5890 -0.0105 0.0057 0.0017 0.4303 0.0025 -0.0082 0.0016 0.0091 -0.0066 -0.0100 0.0019 -0.0230 -0.0028 -0.0062 0.0041 -0.0042 -0.0049 33. (1.63697) BD ( 2) C 3- C 4 ( 51.25%) 0.7159* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0024 -0.0014 0.0000 0.1747 0.0136 0.0017 0.0007 0.6161 0.0016 0.0050 -0.0025 0.7676 0.0043 0.0058 -0.0067 0.0080 0.0017 0.0091 0.0014 0.0003 -0.0026 -0.0018 0.0019 -0.0125 -0.0004 ( 48.75%) 0.6982* C 4 s( 0.03%)p99.99( 99.93%)d 1.57( 0.04%) 0.0000 0.0158 -0.0052 0.0004 0.0000 0.1467 -0.0037 0.0030 -0.0002 0.5341 0.0057 0.0070 0.0016 0.8321 0.0038 0.0039 0.0052 -0.0029 -0.0003 0.0035 0.0018 -0.0062 0.0006 0.0101 0.0014 0.0163 0.0010 34. (1.97767) BD ( 1) C 3- N 18 ( 40.42%) 0.6358* C 3 s( 27.65%)p 2.61( 72.24%)d 0.00( 0.11%) 0.0000 0.5258 -0.0002 -0.0006 -0.8275 0.0144 -0.0018 -0.0082 -0.0061 -0.0028 0.0010 0.0000 0.1914 -0.0258 0.0001 -0.0029 0.0000 -0.0018 -0.0096 0.0069 -0.0099 -0.0108 0.0212 -0.0070 -0.0147 -0.0007 ( 59.58%) 0.7719* N 18 s( 32.69%)p 2.05( 67.10%)d 0.01( 0.21%) 0.0000 0.5715 -0.0134 -0.0085 -0.0003 0.7928 -0.0079 -0.0081 0.0026 0.0129 -0.0061 -0.0002 -0.0004 -0.2046 -0.0158 0.0016 0.0018 0.0010 0.0004 -0.0356 -0.0030 -0.0024 0.0004 0.0287 0.0020 -0.0008 -0.0041 35. (1.96920) BD ( 1) C 4- C 5 ( 50.95%) 0.7138* C 4 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 0.5904 -0.0077 0.0012 -0.0001 0.7928 0.0062 -0.0019 0.0092 -0.0063 -0.0135 0.0001 -0.0010 -0.1469 0.0121 0.0025 0.0004 -0.0065 -0.0048 -0.0041 0.0030 -0.0061 -0.0078 0.0186 -0.0054 -0.0133 -0.0008 ( 49.05%) 0.7003* C 5 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.14%) 0.0000 0.6009 -0.0056 0.0002 -0.7855 0.0088 0.0031 -0.0065 0.0265 -0.0295 0.0022 -0.0011 0.1356 0.0190 -0.0030 0.0004 0.0015 0.0008 -0.0134 -0.0006 -0.0134 -0.0088 0.0249 -0.0055 -0.0166 0.0005 36. (1.98191) BD ( 1) C 4- C 14 ( 51.12%) 0.7150* C 4 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 0.5581 0.0021 0.0003 0.0005 -0.4698 0.0074 -0.0010 -0.0017 0.6058 0.0000 -0.0027 0.0013 -0.3165 0.0004 0.0034 -0.0027 -0.0109 0.0066 0.0022 -0.0071 -0.0136 -0.0040 -0.0018 0.0042 -0.0084 -0.0026 ( 48.88%) 0.6991* C 14 s( 30.57%)p 2.27( 69.30%)d 0.00( 0.14%) 0.0000 0.5528 -0.0109 0.0011 0.0000 0.4386 -0.0102 -0.0035 0.0020 -0.6341 0.0028 0.0076 0.0031 0.3136 -0.0016 -0.0025 0.0007 -0.0263 -0.0009 0.0128 -0.0002 -0.0184 0.0009 -0.0081 -0.0003 -0.0109 -0.0007 37. (1.97198) BD ( 1) C 5- C 6 ( 49.48%) 0.7034* C 5 s( 36.43%)p 1.74( 63.44%)d 0.00( 0.13%) 0.0000 0.6035 -0.0088 0.0000 0.4926 -0.0368 0.0005 0.0030 -0.5567 -0.0109 0.0068 -0.0010 0.2830 0.0131 -0.0050 -0.0003 -0.0201 0.0054 0.0059 -0.0060 -0.0253 -0.0043 -0.0020 0.0027 -0.0129 -0.0013 ( 50.52%) 0.7108* C 6 s( 34.47%)p 1.90( 65.45%)d 0.00( 0.08%) 0.0000 0.5871 -0.0022 0.0007 0.0005 -0.4672 0.0123 -0.0045 -0.0048 0.5747 0.0128 0.0066 -0.0018 -0.3248 -0.0103 -0.0035 0.0013 -0.0173 0.0024 0.0066 -0.0059 -0.0143 -0.0046 0.0022 0.0074 -0.0095 -0.0039 38. (1.66118) BD ( 2) C 5- C 6 ( 51.78%) 0.7196* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0036 -0.0010 -0.0002 0.1618 0.0013 0.0038 -0.0003 0.5600 0.0068 0.0092 -0.0015 0.8121 0.0099 0.0132 -0.0045 -0.0022 -0.0012 0.0019 -0.0024 -0.0072 0.0009 0.0070 -0.0029 0.0145 -0.0009 ( 48.22%) 0.6944* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0083 0.0019 -0.0005 -0.0002 0.1649 0.0007 -0.0029 0.0019 0.5772 -0.0056 -0.0068 -0.0006 0.7993 -0.0092 -0.0100 -0.0029 -0.0085 -0.0011 -0.0142 -0.0019 0.0062 0.0010 -0.0068 0.0013 -0.0034 0.0015 39. (1.98003) BD ( 1) C 5- H 13 ( 60.07%) 0.7750* C 5 s( 27.19%)p 2.68( 72.75%)d 0.00( 0.05%) 0.0000 0.5213 0.0116 -0.0001 0.3347 0.0000 -0.0014 0.0016 0.6119 0.0054 -0.0050 -0.0011 -0.4909 -0.0029 0.0056 0.0025 0.0060 -0.0064 -0.0073 0.0026 -0.0182 0.0010 -0.0033 0.0052 -0.0049 -0.0040 ( 39.93%) 0.6319* H 13 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0014 -0.0017 -0.0104 -0.0191 0.0150 40. (1.97156) BD ( 1) C 6- C 7 ( 50.56%) 0.7110* C 6 s( 34.17%)p 1.92( 65.75%)d 0.00( 0.08%) 0.0000 0.5845 -0.0033 0.0011 0.0003 -0.3084 0.0177 -0.0026 -0.0028 -0.5792 -0.0128 -0.0057 0.0014 0.4758 0.0070 0.0067 -0.0041 0.0097 -0.0050 -0.0114 -0.0012 -0.0200 -0.0038 -0.0019 0.0079 -0.0040 -0.0070 ( 49.44%) 0.7032* C 7 s( 36.10%)p 1.77( 63.77%)d 0.00( 0.14%) 0.0000 0.6007 -0.0080 -0.0001 0.3461 -0.0388 0.0009 0.0017 0.5368 0.0097 -0.0076 0.0007 -0.4776 -0.0008 0.0045 0.0012 0.0076 -0.0072 -0.0126 0.0021 -0.0315 -0.0022 -0.0051 0.0043 -0.0057 -0.0046 41. (1.98290) BD ( 1) C 6- C 9 ( 51.03%) 0.7143* C 6 s( 31.24%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5589 0.0049 -0.0023 -0.0007 0.8115 -0.0065 -0.0018 0.0067 -0.0065 -0.0005 -0.0008 0.0004 -0.1686 0.0001 -0.0010 0.0021 -0.0011 -0.0018 -0.0075 -0.0004 -0.0038 -0.0084 0.0154 -0.0036 -0.0092 -0.0013 ( 48.97%) 0.6998* C 9 s( 31.00%)p 2.22( 68.90%)d 0.00( 0.10%) 0.0000 0.5567 -0.0111 0.0010 0.0005 -0.8111 0.0061 0.0093 0.0056 0.0134 -0.0005 0.0014 0.0001 0.1755 -0.0005 -0.0013 0.0007 -0.0009 -0.0001 -0.0111 0.0004 -0.0003 -0.0004 0.0270 -0.0001 -0.0133 0.0003 42. (1.98014) BD ( 1) C 7- H 8 ( 60.15%) 0.7756* C 7 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0000 0.5223 0.0122 0.0000 0.4985 0.0014 -0.0025 0.0018 -0.5989 -0.0038 0.0059 0.0012 0.3452 0.0026 -0.0031 -0.0015 -0.0122 0.0062 0.0045 -0.0060 -0.0146 -0.0013 0.0001 0.0036 -0.0071 -0.0007 ( 39.85%) 0.6313* H 8 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0017 -0.0149 0.0184 -0.0106 43. (1.98840) BD ( 1) C 9- H 10 ( 60.21%) 0.7759* C 9 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4819 0.0023 -0.0006 -0.0006 0.2896 -0.0142 0.0036 0.0003 0.7882 0.0095 0.0005 -0.0010 -0.2479 -0.0021 0.0009 0.0007 0.0101 -0.0028 -0.0032 0.0005 -0.0127 0.0007 -0.0195 0.0010 -0.0112 0.0000 ( 39.79%) 0.6308* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0003 -0.0090 -0.0222 0.0066 44. (1.98550) BD ( 1) C 9- H 11 ( 60.31%) 0.7766* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 0.4804 0.0032 -0.0005 -0.0003 0.4750 -0.0119 0.0039 0.0002 -0.2503 -0.0064 0.0014 0.0006 0.6927 0.0099 0.0006 -0.0010 -0.0065 0.0009 0.0185 -0.0029 -0.0132 -0.0004 0.0035 -0.0003 0.0152 0.0000 ( 39.69%) 0.6300* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0010 -0.0002 -0.0136 0.0064 -0.0189 45. (1.97626) BD ( 1) C 9- H 12 ( 60.45%) 0.7775* C 9 s( 22.67%)p 3.41( 77.25%)d 0.00( 0.08%) 0.0000 0.4761 0.0046 0.0004 0.0004 0.1756 -0.0141 0.0020 -0.0001 -0.5609 -0.0048 -0.0027 0.0011 -0.6533 -0.0006 -0.0035 0.0012 -0.0040 0.0013 -0.0047 0.0013 0.0247 -0.0008 -0.0104 0.0007 0.0093 -0.0009 ( 39.55%) 0.6289* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0018 -0.0002 -0.0048 0.0153 0.0179 46. (1.97785) BD ( 1) C 14- H 15 ( 60.45%) 0.7775* C 14 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 0.4785 0.0041 0.0002 0.0004 -0.3919 0.0035 -0.0018 0.0001 -0.2265 -0.0151 0.0000 0.0004 -0.7516 0.0028 -0.0032 0.0008 0.0078 -0.0001 0.0185 0.0014 0.0144 -0.0004 0.0013 0.0014 0.0167 -0.0019 ( 39.55%) 0.6289* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0001 0.0105 0.0051 0.0214 47. (1.98395) BD ( 1) C 14- H 16 ( 60.62%) 0.7786* C 14 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 0.4832 0.0033 -0.0014 -0.0004 -0.6241 -0.0009 0.0006 -0.0002 0.2627 -0.0143 0.0040 0.0004 0.5538 0.0096 -0.0010 -0.0003 -0.0078 0.0015 -0.0261 -0.0005 0.0071 0.0021 0.0107 0.0007 0.0060 0.0007 ( 39.38%) 0.6275* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0014 -0.0003 0.0169 -0.0079 -0.0146 48. (1.98721) BD ( 1) C 14- H 17 ( 60.38%) 0.7771* C 14 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 0.4812 0.0023 0.0004 0.0000 0.5128 0.0183 -0.0002 -0.0006 0.6897 -0.0044 0.0056 0.0015 -0.1689 0.0018 0.0002 0.0008 0.0242 -0.0021 -0.0043 -0.0015 -0.0066 -0.0004 -0.0017 -0.0026 -0.0143 0.0000 ( 39.62%) 0.6294* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0010 -0.0005 -0.0132 -0.0195 0.0044 49. (1.98685) BD ( 1) N 18- C 19 ( 59.47%) 0.7712* N 18 s( 38.69%)p 1.58( 61.01%)d 0.01( 0.30%) 0.0000 0.6216 -0.0222 0.0049 0.0002 -0.5809 0.0283 0.0005 -0.0055 0.0795 0.0050 -0.0023 -0.0004 -0.5152 0.0035 -0.0013 -0.0002 0.0007 -0.0011 0.0435 0.0055 -0.0051 0.0004 0.0194 -0.0008 0.0261 0.0006 ( 40.53%) 0.6366* C 19 s( 35.15%)p 1.84( 64.72%)d 0.00( 0.13%) 0.0000 0.5912 -0.0440 -0.0048 -0.0011 0.5908 -0.0260 0.0089 -0.0073 0.0858 0.0040 -0.0016 0.0007 0.5376 -0.0315 -0.0042 0.0000 0.0024 0.0003 0.0266 -0.0120 0.0020 0.0001 0.0178 0.0016 0.0102 -0.0021 50. (1.90706) BD ( 2) N 18- C 19 ( 57.98%) 0.7615* N 18 s( 0.16%)p99.99( 99.56%)d 1.78( 0.28%) 0.0000 0.0398 -0.0010 0.0033 -0.0004 -0.0303 0.0069 0.0017 -0.0006 -0.9947 0.0074 -0.0042 0.0054 -0.0707 0.0032 -0.0049 0.0003 0.0056 0.0057 0.0022 -0.0001 0.0526 -0.0013 0.0020 -0.0002 0.0034 0.0002 ( 42.02%) 0.6482* C 19 s( 0.20%)p99.99( 99.70%)d 0.53( 0.10%) 0.0000 0.0434 -0.0089 -0.0030 0.0000 0.0500 -0.0063 0.0034 0.0008 -0.9955 -0.0180 -0.0046 0.0033 0.0551 -0.0013 -0.0021 -0.0009 -0.0200 0.0003 0.0027 -0.0008 -0.0250 -0.0013 0.0026 0.0002 0.0021 0.0013 51. (1.97728) BD ( 1) C 19- C 20 ( 50.00%) 0.7071* C 19 s( 33.54%)p 1.98( 66.36%)d 0.00( 0.10%) 0.0000 0.5790 -0.0106 0.0004 0.0003 -0.7832 -0.0016 -0.0038 0.0039 -0.0016 -0.0008 -0.0009 0.0007 0.2238 0.0044 -0.0032 -0.0021 -0.0003 0.0003 -0.0186 -0.0008 0.0000 -0.0001 0.0231 0.0043 -0.0072 0.0053 ( 50.00%) 0.7071* C 20 s( 33.54%)p 1.98( 66.36%)d 0.00( 0.10%) 0.0000 0.5790 -0.0106 0.0004 0.0003 0.7832 0.0016 0.0038 -0.0039 -0.0023 -0.0009 -0.0009 0.0007 -0.2239 -0.0044 0.0033 0.0021 0.0002 -0.0003 -0.0186 -0.0008 0.0001 0.0001 0.0231 0.0043 -0.0072 0.0053 52. (1.98625) BD ( 1) C 19- H 43 ( 59.71%) 0.7727* C 19 s( 31.31%)p 2.19( 68.63%)d 0.00( 0.06%) 0.0000 0.5582 0.0383 0.0010 0.0004 0.1812 0.0113 0.0009 -0.0010 -0.0118 0.0016 -0.0012 0.0006 -0.8081 -0.0099 0.0084 -0.0031 -0.0002 -0.0003 -0.0079 0.0008 0.0004 -0.0004 0.0014 0.0056 0.0215 -0.0009 ( 40.29%) 0.6347* H 43 s( 99.90%)p 0.00( 0.10%) 0.9994 -0.0094 0.0009 -0.0042 0.0016 0.0319 53. (1.98686) BD ( 1) C 20- N 21 ( 40.53%) 0.6366* C 20 s( 35.15%)p 1.84( 64.72%)d 0.00( 0.13%) 0.0000 0.5912 -0.0440 -0.0048 -0.0011 -0.5908 0.0260 -0.0089 0.0073 0.0839 0.0041 -0.0016 0.0007 -0.5378 0.0315 0.0042 0.0000 -0.0023 -0.0003 0.0266 -0.0120 -0.0019 -0.0001 0.0178 0.0016 0.0102 -0.0021 ( 59.47%) 0.7712* N 21 s( 38.69%)p 1.58( 61.01%)d 0.01( 0.30%) 0.0000 0.6216 -0.0222 0.0049 0.0002 0.5810 -0.0283 -0.0005 0.0055 0.0811 0.0050 -0.0023 -0.0004 0.5148 -0.0035 0.0013 0.0002 -0.0005 0.0011 0.0435 0.0055 0.0054 -0.0004 0.0194 -0.0008 0.0261 0.0006 54. (1.90694) BD ( 2) C 20- N 21 ( 42.02%) 0.6482* C 20 s( 0.20%)p99.99( 99.70%)d 0.53( 0.10%) 0.0000 0.0433 -0.0089 -0.0030 0.0000 -0.0499 0.0063 -0.0034 -0.0008 -0.9957 -0.0180 -0.0046 0.0033 -0.0518 0.0013 0.0022 0.0010 0.0200 -0.0003 0.0026 -0.0008 0.0250 0.0014 0.0025 0.0002 0.0020 0.0013 ( 57.98%) 0.7614* N 21 s( 0.16%)p99.99( 99.56%)d 1.79( 0.28%) 0.0000 0.0398 -0.0010 0.0033 -0.0004 0.0303 -0.0069 -0.0017 0.0006 -0.9945 0.0074 -0.0042 0.0054 0.0741 -0.0032 0.0049 -0.0003 -0.0056 -0.0057 0.0022 -0.0001 -0.0525 0.0013 0.0022 -0.0002 0.0037 0.0002 55. (1.98624) BD ( 1) C 20- H 42 ( 59.72%) 0.7728* C 20 s( 31.31%)p 2.19( 68.63%)d 0.00( 0.06%) 0.0000 0.5582 0.0383 0.0010 0.0004 -0.1811 -0.0113 -0.0009 0.0010 -0.0091 0.0016 -0.0013 0.0006 0.8082 0.0099 -0.0084 0.0031 0.0002 0.0003 -0.0079 0.0008 -0.0003 0.0004 0.0014 0.0056 0.0215 -0.0009 ( 40.28%) 0.6347* H 42 s( 99.90%)p 0.00( 0.10%) 0.9994 -0.0094 0.0009 0.0042 0.0015 -0.0319 56. (1.97767) BD ( 1) N 21- C 22 ( 59.58%) 0.7719* N 21 s( 32.68%)p 2.05( 67.10%)d 0.01( 0.21%) 0.0000 0.5715 -0.0134 -0.0085 -0.0003 -0.7928 0.0079 0.0081 -0.0026 0.0136 -0.0061 -0.0002 -0.0004 0.2047 0.0158 -0.0016 -0.0018 -0.0011 -0.0004 -0.0356 -0.0030 0.0025 -0.0005 0.0287 0.0020 -0.0008 -0.0041 ( 40.42%) 0.6358* C 22 s( 27.65%)p 2.61( 72.24%)d 0.00( 0.11%) 0.0000 0.5259 -0.0002 -0.0006 0.8275 -0.0144 0.0018 0.0082 -0.0070 -0.0027 0.0010 0.0000 -0.1914 0.0259 -0.0001 0.0029 0.0000 0.0018 -0.0096 0.0069 0.0099 0.0108 0.0212 -0.0070 -0.0147 -0.0007 57. (1.96348) BD ( 1) C 22- C 23 ( 50.39%) 0.7099* C 22 s( 35.33%)p 1.83( 64.59%)d 0.00( 0.08%) 0.0000 0.5944 -0.0012 0.0004 -0.4622 -0.0193 0.0013 -0.0047 -0.5612 0.0007 0.0023 -0.0017 -0.3418 0.0030 0.0016 0.0022 0.0154 -0.0037 0.0074 -0.0060 0.0189 0.0048 0.0005 0.0064 -0.0083 -0.0034 ( 49.61%) 0.7043* C 23 s( 33.43%)p 1.99( 66.48%)d 0.00( 0.09%) 0.0000 0.5782 0.0036 -0.0010 0.0002 0.4980 0.0155 0.0019 0.0025 0.5594 -0.0086 0.0065 0.0006 0.3216 -0.0087 0.0057 -0.0013 0.0169 -0.0046 0.0080 -0.0057 0.0189 0.0054 -0.0006 0.0038 -0.0083 -0.0022 58. (1.96637) BD ( 1) C 22- C 27 ( 50.28%) 0.7091* C 22 s( 36.77%)p 1.72( 63.15%)d 0.00( 0.08%) 0.0000 0.6064 -0.0017 0.0000 -0.2644 -0.0109 0.0027 -0.0031 0.5532 -0.0015 -0.0031 0.0018 0.5054 0.0065 -0.0026 -0.0023 -0.0072 0.0051 -0.0089 0.0006 0.0218 0.0022 -0.0045 0.0078 -0.0032 -0.0056 ( 49.72%) 0.7051* C 27 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.09%) 0.0000 0.5818 0.0042 -0.0024 -0.0001 0.3580 0.0157 0.0019 0.0025 -0.5892 -0.0105 0.0056 0.0017 -0.4298 -0.0025 0.0081 -0.0016 -0.0091 0.0066 -0.0100 0.0019 0.0230 0.0028 -0.0063 0.0041 -0.0042 -0.0049 59. (1.63938) BD ( 2) C 22- C 27 ( 51.24%) 0.7158* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0027 -0.0015 0.0000 -0.1745 -0.0137 -0.0019 -0.0007 0.6153 0.0017 0.0050 -0.0024 -0.7683 -0.0043 -0.0057 0.0067 -0.0080 -0.0017 0.0091 0.0014 -0.0003 0.0027 -0.0019 0.0019 -0.0125 -0.0004 ( 48.76%) 0.6983* C 27 s( 0.03%)p99.99( 99.93%)d 1.55( 0.04%) 0.0000 0.0160 -0.0051 0.0003 0.0000 -0.1466 0.0039 -0.0032 0.0002 0.5337 0.0057 0.0070 0.0016 -0.8323 -0.0040 -0.0039 -0.0051 0.0029 0.0003 0.0034 0.0018 0.0062 -0.0006 0.0101 0.0014 0.0163 0.0010 60. (1.97087) BD ( 1) C 23- C 24 ( 50.94%) 0.7137* C 23 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 0.5934 -0.0065 0.0004 0.0002 -0.7863 -0.0106 -0.0052 -0.0066 -0.0099 -0.0185 -0.0005 -0.0007 0.1676 -0.0112 0.0019 -0.0010 -0.0018 -0.0002 -0.0117 -0.0008 0.0069 0.0086 0.0173 -0.0055 -0.0099 0.0011 ( 49.06%) 0.7004* C 24 s( 36.39%)p 1.74( 63.48%)d 0.00( 0.13%) 0.0000 0.6032 -0.0071 0.0001 0.7766 -0.0006 -0.0053 0.0065 -0.0216 0.0277 -0.0024 0.0008 -0.1730 0.0210 0.0001 0.0010 0.0072 0.0043 -0.0088 0.0031 0.0106 0.0071 0.0251 -0.0053 -0.0177 -0.0002 61. (1.67750) BD ( 2) C 23- C 24 ( 48.29%) 0.6949* C 23 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0083 -0.0019 -0.0004 0.0000 -0.1688 0.0026 0.0040 -0.0006 0.5938 -0.0013 -0.0110 -0.0001 -0.7862 0.0075 0.0128 0.0021 -0.0103 0.0017 0.0103 -0.0027 -0.0002 -0.0005 -0.0017 -0.0019 -0.0134 -0.0022 ( 51.71%) 0.7191* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0034 0.0002 -0.0001 -0.1621 -0.0022 -0.0039 -0.0005 0.5909 0.0072 0.0113 -0.0016 -0.7897 -0.0110 -0.0131 0.0033 0.0089 -0.0021 -0.0141 0.0020 -0.0042 0.0007 -0.0081 -0.0001 -0.0025 -0.0004 62. (1.98143) BD ( 1) C 23- C 38 ( 51.27%) 0.7161* C 23 s( 31.21%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 0.5587 0.0023 -0.0003 -0.0001 0.3227 -0.0122 0.0000 0.0006 -0.5774 0.0025 -0.0022 0.0015 -0.4996 0.0018 -0.0032 0.0037 -0.0049 0.0074 -0.0073 0.0022 0.0167 0.0016 -0.0012 0.0067 -0.0038 -0.0058 ( 48.73%) 0.6980* C 38 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0000 0.5520 -0.0113 0.0007 0.0002 -0.3170 0.0099 0.0023 -0.0018 0.5788 -0.0042 -0.0069 -0.0028 0.5077 -0.0026 -0.0069 -0.0022 -0.0187 0.0006 -0.0169 0.0010 0.0309 -0.0023 -0.0097 -0.0003 0.0013 0.0003 63. (1.97150) BD ( 1) C 24- C 25 ( 49.45%) 0.7032* C 24 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.14%) 0.0000 0.6005 -0.0080 -0.0001 -0.3463 0.0385 -0.0008 -0.0018 0.5381 0.0099 -0.0075 0.0006 0.4763 0.0007 -0.0045 -0.0013 -0.0077 0.0071 -0.0126 0.0020 0.0315 0.0022 -0.0050 0.0043 -0.0059 -0.0047 ( 50.55%) 0.7110* C 25 s( 34.10%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 0.5839 -0.0032 0.0012 0.0003 0.3082 -0.0176 0.0025 0.0028 -0.5800 -0.0127 -0.0056 0.0015 -0.4756 -0.0069 -0.0065 0.0042 -0.0096 0.0050 -0.0114 -0.0012 0.0203 0.0041 -0.0019 0.0080 -0.0039 -0.0069 64. (1.98010) BD ( 1) C 24- H 37 ( 60.15%) 0.7756* C 24 s( 27.29%)p 2.66( 72.66%)d 0.00( 0.05%) 0.0000 0.5222 0.0123 0.0000 -0.4988 -0.0014 0.0024 -0.0018 -0.5995 -0.0039 0.0058 0.0012 -0.3439 -0.0028 0.0030 0.0015 0.0122 -0.0062 0.0045 -0.0060 0.0144 0.0013 0.0001 0.0036 -0.0072 -0.0007 ( 39.85%) 0.6313* H 37 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0012 -0.0017 0.0148 0.0184 0.0106 65. (1.97206) BD ( 1) C 25- C 26 ( 50.53%) 0.7108* C 25 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.08%) 0.0000 0.5877 -0.0022 0.0007 0.0005 0.4672 -0.0124 0.0046 0.0048 0.5745 0.0129 0.0066 -0.0018 0.3240 0.0105 0.0037 -0.0014 0.0173 -0.0025 0.0065 -0.0059 0.0140 0.0043 0.0021 0.0073 -0.0096 -0.0040 ( 49.47%) 0.7034* C 26 s( 36.46%)p 1.74( 63.41%)d 0.00( 0.13%) 0.0000 0.6037 -0.0089 0.0000 -0.4927 0.0370 -0.0006 -0.0029 -0.5563 -0.0106 0.0068 -0.0010 -0.2831 -0.0133 0.0050 0.0003 0.0201 -0.0054 0.0060 -0.0060 0.0253 0.0044 -0.0020 0.0026 -0.0129 -0.0013 66. (1.66398) BD ( 2) C 25- C 26 ( 48.21%) 0.6943* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0066 0.0013 -0.0006 0.0000 -0.1623 -0.0006 0.0027 -0.0019 0.5766 -0.0053 -0.0070 -0.0005 -0.8003 0.0091 0.0099 0.0028 0.0087 0.0014 -0.0143 -0.0021 -0.0061 -0.0010 -0.0070 0.0011 -0.0036 0.0013 ( 51.79%) 0.7197* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0031 -0.0008 -0.0002 -0.1614 -0.0013 -0.0036 0.0002 0.5598 0.0071 0.0097 -0.0016 -0.8123 -0.0103 -0.0131 0.0043 0.0019 0.0012 0.0021 -0.0022 0.0073 -0.0008 0.0073 -0.0027 0.0145 -0.0009 67. (1.98290) BD ( 1) C 25- C 33 ( 51.03%) 0.7143* C 25 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 0.5588 0.0048 -0.0023 -0.0007 -0.8121 0.0066 0.0017 -0.0068 -0.0049 0.0002 -0.0010 0.0004 0.1658 0.0005 0.0006 -0.0020 0.0009 0.0017 -0.0073 -0.0002 0.0038 0.0084 0.0154 -0.0036 -0.0093 -0.0013 ( 48.97%) 0.6998* C 33 s( 31.00%)p 2.22( 68.89%)d 0.00( 0.11%) 0.0000 0.5567 -0.0111 0.0010 0.0006 0.8122 -0.0062 -0.0091 -0.0056 0.0108 -0.0005 0.0016 0.0000 -0.1700 0.0002 0.0019 -0.0007 0.0008 0.0002 -0.0109 0.0004 0.0003 0.0004 0.0275 -0.0001 -0.0134 0.0003 68. (1.96917) BD ( 1) C 26- C 27 ( 49.04%) 0.7003* C 26 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.14%) 0.0000 0.6005 -0.0054 0.0002 0.7858 -0.0089 -0.0031 0.0063 0.0262 -0.0296 0.0024 -0.0012 -0.1357 -0.0188 0.0030 -0.0003 -0.0014 -0.0008 -0.0134 -0.0006 0.0134 0.0088 0.0249 -0.0055 -0.0166 0.0005 ( 50.96%) 0.7138* C 27 s( 34.84%)p 1.87( 65.08%)d 0.00( 0.07%) 0.0000 0.5902 -0.0077 0.0012 -0.0001 -0.7929 -0.0061 0.0020 -0.0091 -0.0061 -0.0135 0.0001 -0.0010 0.1471 -0.0121 -0.0025 -0.0004 0.0066 0.0049 -0.0041 0.0030 0.0061 0.0078 0.0187 -0.0054 -0.0134 -0.0008 69. (1.98006) BD ( 1) C 26- H 32 ( 60.07%) 0.7750* C 26 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 0.5215 0.0115 -0.0002 -0.3342 0.0000 0.0015 -0.0016 0.6124 0.0053 -0.0052 -0.0010 0.4905 0.0028 -0.0057 -0.0024 -0.0060 0.0064 -0.0072 0.0026 0.0183 -0.0009 -0.0034 0.0052 -0.0049 -0.0040 ( 39.93%) 0.6319* H 32 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0015 -0.0017 0.0104 -0.0192 -0.0150 70. (1.98190) BD ( 1) C 27- C 28 ( 51.12%) 0.7150* C 27 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 0.5581 0.0021 0.0003 0.0004 0.4698 -0.0073 0.0010 0.0017 0.6059 0.0000 -0.0026 0.0013 0.3164 -0.0003 -0.0033 0.0027 0.0109 -0.0066 0.0022 -0.0071 0.0136 0.0040 -0.0018 0.0042 -0.0084 -0.0026 ( 48.88%) 0.6991* C 28 s( 30.56%)p 2.27( 69.30%)d 0.00( 0.14%) 0.0000 0.5527 -0.0109 0.0012 0.0000 -0.4384 0.0102 0.0036 -0.0020 -0.6343 0.0028 0.0076 0.0031 -0.3136 0.0017 0.0025 -0.0007 0.0262 0.0009 0.0128 -0.0002 0.0184 -0.0009 -0.0081 -0.0003 -0.0109 -0.0007 71. (1.98397) BD ( 1) C 28- H 29 ( 60.62%) 0.7786* C 28 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4832 0.0032 -0.0014 -0.0004 0.6267 0.0009 -0.0006 0.0002 0.2602 -0.0143 0.0040 0.0004 -0.5521 -0.0095 0.0010 0.0003 0.0077 -0.0015 -0.0261 -0.0005 -0.0069 -0.0021 0.0108 0.0007 0.0059 0.0007 ( 39.38%) 0.6275* H 29 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0014 -0.0003 -0.0170 -0.0079 0.0146 72. (1.98718) BD ( 1) C 28- H 30 ( 60.39%) 0.7771* C 28 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 0.4812 0.0023 0.0004 0.0000 -0.5123 -0.0183 0.0002 0.0006 0.6910 -0.0044 0.0056 0.0015 0.1650 -0.0018 -0.0002 -0.0008 -0.0242 0.0021 -0.0041 -0.0015 0.0064 0.0004 -0.0017 -0.0027 -0.0144 0.0000 ( 39.61%) 0.6294* H 30 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0010 -0.0005 0.0132 -0.0196 -0.0043 73. (1.97784) BD ( 1) C 28- H 31 ( 60.45%) 0.7775* C 28 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 0.4785 0.0041 0.0002 0.0004 0.3886 -0.0035 0.0018 -0.0001 -0.2251 -0.0151 0.0000 0.0004 0.7538 -0.0027 0.0032 -0.0008 -0.0076 0.0001 0.0183 0.0014 -0.0143 0.0004 0.0013 0.0014 0.0169 -0.0019 ( 39.55%) 0.6289* H 31 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0001 -0.0104 0.0051 -0.0215 74. (1.98330) BD ( 1) C 33- H 34 ( 60.37%) 0.7770* C 33 s( 22.99%)p 3.35( 76.93%)d 0.00( 0.08%) 0.0000 0.4795 0.0036 -0.0004 -0.0001 -0.4782 0.0119 -0.0040 -0.0001 -0.1233 -0.0052 0.0015 0.0005 -0.7247 -0.0099 -0.0011 0.0010 0.0032 -0.0005 0.0199 -0.0029 0.0074 0.0006 0.0053 -0.0003 0.0179 0.0001 ( 39.63%) 0.6296* H 34 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0012 -0.0002 0.0136 0.0029 0.0198 75. (1.97729) BD ( 1) C 33- H 35 ( 60.44%) 0.7774* C 33 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 0.4766 0.0044 0.0003 0.0003 -0.2007 0.0137 -0.0021 0.0000 -0.6482 -0.0065 -0.0026 0.0013 0.5580 -0.0009 0.0032 -0.0009 0.0056 -0.0016 -0.0050 0.0011 -0.0245 0.0008 -0.0142 0.0006 0.0025 -0.0008 ( 39.56%) 0.6290* H 35 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0002 0.0055 0.0176 -0.0154 76. (1.98959) BD ( 1) C 33- H 36 ( 60.17%) 0.7757* C 33 s( 23.27%)p 3.29( 76.65%)d 0.00( 0.08%) 0.0000 0.4824 0.0021 -0.0007 -0.0007 -0.2636 0.0144 -0.0035 -0.0004 0.7505 0.0094 0.0002 -0.0011 0.3652 0.0027 -0.0006 -0.0008 -0.0083 0.0026 -0.0041 0.0010 0.0183 -0.0009 -0.0180 0.0010 -0.0073 -0.0002 ( 39.83%) 0.6311* H 36 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0003 0.0082 -0.0209 -0.0100 77. (1.97888) BD ( 1) C 38- H 39 ( 61.07%) 0.7815* C 38 s( 23.28%)p 3.29( 76.62%)d 0.00( 0.10%) 0.0000 0.4825 0.0028 -0.0001 -0.0002 0.4994 0.0009 -0.0001 -0.0005 0.3600 0.0139 -0.0005 0.0001 -0.6221 0.0037 -0.0046 -0.0006 0.0163 -0.0003 -0.0200 -0.0014 -0.0174 -0.0010 0.0010 0.0015 0.0048 0.0010 ( 38.93%) 0.6239* H 39 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0017 -0.0003 -0.0146 -0.0101 0.0159 78. (1.97697) BD ( 1) C 38- H 40 ( 60.48%) 0.7777* C 38 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.10%) 0.0000 0.4775 0.0042 -0.0002 0.0000 0.5010 -0.0012 0.0008 -0.0002 -0.5686 0.0078 -0.0042 -0.0002 0.4432 0.0131 0.0011 0.0002 -0.0179 -0.0016 0.0185 0.0000 -0.0184 -0.0015 -0.0017 0.0000 0.0005 -0.0017 ( 39.52%) 0.6287* H 40 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0016 -0.0001 -0.0136 0.0152 -0.0111 79. (1.98933) BD ( 1) C 38- H 41 ( 60.07%) 0.7750* C 38 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0000 0.4839 0.0026 -0.0002 0.0000 -0.6306 -0.0154 0.0003 0.0004 -0.4582 0.0060 -0.0021 -0.0013 -0.3963 0.0073 -0.0026 -0.0011 0.0178 0.0030 0.0152 0.0027 0.0105 0.0009 0.0113 -0.0012 -0.0090 0.0010 ( 39.93%) 0.6319* H 41 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0007 -0.0004 0.0168 0.0129 0.0113 ---------------- non-Lewis ---------------------------------------------------- 80. (0.01459) BD*( 1) C 1- C 2 ( 51.27%) 0.7161* C 1 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0000 0.5520 -0.0112 0.0007 0.0002 0.3169 -0.0099 -0.0023 0.0018 0.5776 -0.0042 -0.0069 -0.0028 -0.5092 0.0026 0.0069 0.0022 0.0186 -0.0006 -0.0170 0.0010 -0.0309 0.0023 -0.0096 -0.0003 0.0014 0.0003 ( 48.73%) -0.6980* C 2 s( 31.21%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 0.5587 0.0023 -0.0003 -0.0001 -0.3226 0.0121 0.0000 -0.0006 -0.5763 0.0025 -0.0022 0.0016 0.5009 -0.0019 0.0032 -0.0037 0.0049 -0.0074 -0.0073 0.0022 -0.0167 -0.0016 -0.0011 0.0067 -0.0038 -0.0058 81. (0.00878) BD*( 1) C 1- H 44 ( 38.93%) 0.6239* C 1 s( 23.28%)p 3.29( 76.62%)d 0.00( 0.10%) 0.0000 -0.4825 -0.0028 0.0001 0.0001 0.5008 0.0010 -0.0001 -0.0005 -0.3613 -0.0139 0.0005 -0.0001 -0.6201 0.0037 -0.0047 -0.0006 0.0163 -0.0003 0.0200 0.0015 -0.0174 -0.0010 -0.0011 -0.0015 -0.0047 -0.0010 ( 61.07%) -0.7815* H 44 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0003 -0.0147 0.0102 0.0159 82. (0.01049) BD*( 1) C 1- H 45 ( 39.52%) 0.6287* C 1 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.10%) 0.0000 -0.4775 -0.0042 0.0002 0.0000 0.4994 -0.0012 0.0008 -0.0002 0.5709 -0.0078 0.0042 0.0002 0.4420 0.0131 0.0011 0.0003 -0.0179 -0.0016 -0.0184 0.0000 -0.0185 -0.0015 0.0019 0.0000 -0.0005 0.0017 ( 60.48%) -0.7777* H 45 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0016 0.0001 -0.0136 -0.0152 -0.0111 83. (0.00588) BD*( 1) C 1- H 46 ( 39.93%) 0.6319* C 1 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0000 -0.4839 -0.0026 0.0002 0.0001 -0.6307 -0.0154 0.0003 0.0004 0.4559 -0.0060 0.0020 0.0013 -0.3987 0.0073 -0.0026 -0.0011 0.0177 0.0030 -0.0153 -0.0027 0.0106 0.0009 -0.0113 0.0012 0.0090 -0.0010 ( 60.07%) -0.7750* H 46 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0004 0.0168 -0.0129 0.0114 84. (0.03251) BD*( 1) C 2- C 3 ( 50.39%) 0.7099* C 2 s( 33.45%)p 1.99( 66.46%)d 0.00( 0.09%) 0.0000 -0.5783 -0.0036 0.0010 -0.0002 0.4979 0.0155 0.0019 0.0025 -0.5587 0.0086 -0.0065 -0.0006 0.3227 -0.0087 0.0057 -0.0013 0.0169 -0.0046 -0.0080 0.0057 0.0189 0.0054 0.0006 -0.0038 0.0082 0.0022 ( 49.61%) -0.7043* C 3 s( 35.36%)p 1.83( 64.56%)d 0.00( 0.08%) 0.0000 -0.5946 0.0012 -0.0004 -0.4619 -0.0192 0.0013 -0.0047 0.5607 -0.0007 -0.0023 0.0017 -0.3427 0.0031 0.0016 0.0021 0.0153 -0.0037 -0.0075 0.0060 0.0189 0.0048 -0.0006 -0.0064 0.0082 0.0034 85. (0.02016) BD*( 1) C 2- C 7 ( 49.05%) 0.7003* C 2 s( 35.20%)p 1.84( 64.73%)d 0.00( 0.07%) 0.0000 -0.5932 0.0066 -0.0004 -0.0002 -0.7865 -0.0107 -0.0053 -0.0065 0.0103 0.0185 0.0005 0.0007 0.1676 -0.0113 0.0019 -0.0010 -0.0018 -0.0002 0.0117 0.0009 0.0069 0.0086 -0.0174 0.0055 0.0099 -0.0011 ( 50.95%) -0.7138* C 7 s( 36.35%)p 1.75( 63.53%)d 0.00( 0.13%) 0.0000 -0.6028 0.0069 -0.0002 0.7769 -0.0007 -0.0052 0.0063 0.0212 -0.0277 0.0025 -0.0008 -0.1730 0.0210 0.0000 0.0010 0.0072 0.0043 0.0087 -0.0031 0.0105 0.0071 -0.0252 0.0052 0.0177 0.0002 86. (0.33439) BD*( 2) C 2- C 7 ( 51.73%) 0.7192* C 2 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0081 -0.0019 -0.0005 -0.0001 0.1690 -0.0026 -0.0040 0.0006 0.5955 -0.0013 -0.0111 -0.0001 0.7848 -0.0073 -0.0127 -0.0021 0.0103 -0.0016 0.0101 -0.0027 0.0001 0.0005 -0.0018 -0.0019 -0.0135 -0.0023 ( 48.27%) -0.6948* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0037 0.0001 -0.0001 0.1622 0.0022 0.0038 0.0005 0.5927 0.0073 0.0114 -0.0016 0.7884 0.0110 0.0129 -0.0032 -0.0089 0.0021 -0.0139 0.0020 0.0041 -0.0007 -0.0082 -0.0002 -0.0027 -0.0005 87. (0.03607) BD*( 1) C 3- C 4 ( 49.72%) 0.7051* C 3 s( 36.75%)p 1.72( 63.18%)d 0.00( 0.08%) 0.0000 0.6062 -0.0016 0.0000 0.2647 0.0109 -0.0026 0.0031 0.5527 -0.0015 -0.0032 0.0018 -0.5060 -0.0065 0.0026 0.0023 0.0072 -0.0051 -0.0089 0.0006 -0.0218 -0.0022 -0.0045 0.0078 -0.0032 -0.0056 ( 50.28%) -0.7091* C 4 s( 33.83%)p 1.95( 66.08%)d 0.00( 0.09%) 0.0000 0.5816 0.0043 -0.0024 -0.0001 -0.3582 -0.0157 -0.0019 -0.0025 -0.5890 -0.0105 0.0057 0.0017 0.4303 0.0025 -0.0082 0.0016 0.0091 -0.0066 -0.0100 0.0019 -0.0230 -0.0028 -0.0062 0.0041 -0.0042 -0.0049 88. (0.39271) BD*( 2) C 3- C 4 ( 48.75%) 0.6982* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0024 0.0014 0.0000 -0.1747 -0.0136 -0.0017 -0.0007 -0.6161 -0.0016 -0.0050 0.0025 -0.7676 -0.0043 -0.0058 0.0067 -0.0080 -0.0017 -0.0091 -0.0014 -0.0003 0.0026 0.0018 -0.0019 0.0125 0.0004 ( 51.25%) -0.7159* C 4 s( 0.03%)p99.99( 99.93%)d 1.57( 0.04%) 0.0000 -0.0158 0.0052 -0.0004 0.0000 -0.1467 0.0037 -0.0030 0.0002 -0.5341 -0.0057 -0.0070 -0.0016 -0.8321 -0.0038 -0.0039 -0.0052 0.0029 0.0003 -0.0035 -0.0018 0.0062 -0.0006 -0.0101 -0.0014 -0.0163 -0.0010 89. (0.02640) BD*( 1) C 3- N 18 ( 59.58%) 0.7719* C 3 s( 27.65%)p 2.61( 72.24%)d 0.00( 0.11%) 0.0000 0.5258 -0.0002 -0.0006 -0.8275 0.0144 -0.0018 -0.0082 -0.0061 -0.0028 0.0010 0.0000 0.1914 -0.0258 0.0001 -0.0029 0.0000 -0.0018 -0.0096 0.0069 -0.0099 -0.0108 0.0212 -0.0070 -0.0147 -0.0007 ( 40.42%) -0.6358* N 18 s( 32.69%)p 2.05( 67.10%)d 0.01( 0.21%) 0.0000 0.5715 -0.0134 -0.0085 -0.0003 0.7928 -0.0079 -0.0081 0.0026 0.0129 -0.0061 -0.0002 -0.0004 -0.2046 -0.0158 0.0016 0.0018 0.0010 0.0004 -0.0356 -0.0030 -0.0024 0.0004 0.0287 0.0020 -0.0008 -0.0041 90. (0.02040) BD*( 1) C 4- C 5 ( 49.05%) 0.7003* C 4 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 -0.5904 0.0077 -0.0012 0.0001 -0.7928 -0.0062 0.0019 -0.0092 0.0063 0.0135 -0.0001 0.0010 0.1469 -0.0121 -0.0025 -0.0004 0.0065 0.0048 0.0041 -0.0030 0.0061 0.0078 -0.0186 0.0054 0.0133 0.0008 ( 50.95%) -0.7138* C 5 s( 36.11%)p 1.77( 63.75%)d 0.00( 0.14%) 0.0000 -0.6009 0.0056 -0.0002 0.7855 -0.0088 -0.0031 0.0065 -0.0265 0.0295 -0.0022 0.0011 -0.1356 -0.0190 0.0030 -0.0004 -0.0015 -0.0008 0.0134 0.0006 0.0134 0.0088 -0.0249 0.0055 0.0166 -0.0005 91. (0.01480) BD*( 1) C 4- C 14 ( 48.88%) 0.6991* C 4 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 -0.5581 -0.0021 -0.0003 -0.0005 0.4698 -0.0074 0.0010 0.0017 -0.6058 0.0000 0.0027 -0.0013 0.3165 -0.0004 -0.0034 0.0027 0.0109 -0.0066 -0.0022 0.0071 0.0136 0.0040 0.0018 -0.0042 0.0084 0.0026 ( 51.12%) -0.7150* C 14 s( 30.57%)p 2.27( 69.30%)d 0.00( 0.14%) 0.0000 -0.5528 0.0109 -0.0011 0.0000 -0.4386 0.0102 0.0035 -0.0020 0.6341 -0.0028 -0.0076 -0.0031 -0.3136 0.0016 0.0025 -0.0007 0.0263 0.0009 -0.0128 0.0002 0.0184 -0.0009 0.0081 0.0003 0.0109 0.0007 92. (0.02325) BD*( 1) C 5- C 6 ( 50.52%) 0.7108* C 5 s( 36.43%)p 1.74( 63.44%)d 0.00( 0.13%) 0.0000 0.6035 -0.0088 0.0000 0.4926 -0.0368 0.0005 0.0030 -0.5567 -0.0109 0.0068 -0.0010 0.2830 0.0131 -0.0050 -0.0003 -0.0201 0.0054 0.0059 -0.0060 -0.0253 -0.0043 -0.0020 0.0027 -0.0129 -0.0013 ( 49.48%) -0.7034* C 6 s( 34.47%)p 1.90( 65.45%)d 0.00( 0.08%) 0.0000 0.5871 -0.0022 0.0007 0.0005 -0.4672 0.0123 -0.0045 -0.0048 0.5747 0.0128 0.0066 -0.0018 -0.3248 -0.0103 -0.0035 0.0013 -0.0173 0.0024 0.0066 -0.0059 -0.0143 -0.0046 0.0022 0.0074 -0.0095 -0.0039 93. (0.35284) BD*( 2) C 5- C 6 ( 48.22%) 0.6944* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0036 0.0010 0.0002 -0.1618 -0.0013 -0.0038 0.0003 -0.5600 -0.0068 -0.0092 0.0015 -0.8121 -0.0099 -0.0132 0.0045 0.0022 0.0012 -0.0019 0.0024 0.0072 -0.0009 -0.0070 0.0029 -0.0145 0.0009 ( 51.78%) -0.7196* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0083 -0.0019 0.0005 0.0002 -0.1649 -0.0007 0.0029 -0.0019 -0.5772 0.0056 0.0068 0.0006 -0.7993 0.0092 0.0100 0.0029 0.0085 0.0011 0.0142 0.0019 -0.0062 -0.0010 0.0068 -0.0013 0.0034 -0.0015 94. (0.01599) BD*( 1) C 5- H 13 ( 39.93%) 0.6319* C 5 s( 27.19%)p 2.68( 72.75%)d 0.00( 0.05%) 0.0000 -0.5213 -0.0116 0.0001 -0.3347 0.0000 0.0014 -0.0016 -0.6119 -0.0054 0.0050 0.0011 0.4909 0.0029 -0.0056 -0.0025 -0.0060 0.0064 0.0073 -0.0026 0.0182 -0.0010 0.0033 -0.0052 0.0049 0.0040 ( 60.07%) -0.7750* H 13 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0014 0.0017 0.0104 0.0191 -0.0150 95. (0.02339) BD*( 1) C 6- C 7 ( 49.44%) 0.7032* C 6 s( 34.17%)p 1.92( 65.75%)d 0.00( 0.08%) 0.0000 -0.5845 0.0033 -0.0011 -0.0003 0.3084 -0.0177 0.0026 0.0028 0.5792 0.0128 0.0057 -0.0014 -0.4758 -0.0070 -0.0067 0.0041 -0.0097 0.0050 0.0114 0.0012 0.0200 0.0038 0.0019 -0.0079 0.0040 0.0070 ( 50.56%) -0.7110* C 7 s( 36.10%)p 1.77( 63.77%)d 0.00( 0.14%) 0.0000 -0.6007 0.0080 0.0001 -0.3461 0.0388 -0.0009 -0.0017 -0.5368 -0.0097 0.0076 -0.0007 0.4776 0.0008 -0.0045 -0.0012 -0.0076 0.0072 0.0126 -0.0021 0.0315 0.0022 0.0051 -0.0043 0.0057 0.0046 96. (0.01545) BD*( 1) C 6- C 9 ( 48.97%) 0.6998* C 6 s( 31.24%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 -0.5589 -0.0049 0.0023 0.0007 -0.8115 0.0065 0.0018 -0.0067 0.0065 0.0005 0.0008 -0.0004 0.1686 -0.0001 0.0010 -0.0021 0.0011 0.0018 0.0075 0.0004 0.0038 0.0084 -0.0154 0.0036 0.0092 0.0013 ( 51.03%) -0.7143* C 9 s( 31.00%)p 2.22( 68.90%)d 0.00( 0.10%) 0.0000 -0.5567 0.0111 -0.0010 -0.0005 0.8111 -0.0061 -0.0093 -0.0056 -0.0134 0.0005 -0.0014 -0.0001 -0.1755 0.0005 0.0013 -0.0007 0.0009 0.0001 0.0111 -0.0004 0.0003 0.0004 -0.0270 0.0001 0.0133 -0.0003 97. (0.01591) BD*( 1) C 7- H 8 ( 39.85%) 0.6313* C 7 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0000 -0.5223 -0.0122 0.0000 -0.4985 -0.0014 0.0025 -0.0018 0.5989 0.0038 -0.0059 -0.0012 -0.3452 -0.0026 0.0031 0.0015 0.0122 -0.0062 -0.0045 0.0060 0.0146 0.0013 -0.0001 -0.0036 0.0071 0.0007 ( 60.15%) -0.7756* H 8 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0017 0.0149 -0.0184 0.0106 98. (0.00493) BD*( 1) C 9- H 10 ( 39.79%) 0.6308* C 9 s( 23.23%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4819 -0.0023 0.0006 0.0006 -0.2896 0.0142 -0.0036 -0.0003 -0.7882 -0.0095 -0.0005 0.0010 0.2479 0.0021 -0.0009 -0.0007 -0.0101 0.0028 0.0032 -0.0005 0.0127 -0.0007 0.0195 -0.0010 0.0112 0.0000 ( 60.21%) -0.7759* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0003 0.0090 0.0222 -0.0066 99. (0.00654) BD*( 1) C 9- H 11 ( 39.69%) 0.6300* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 -0.4804 -0.0032 0.0005 0.0003 -0.4750 0.0119 -0.0039 -0.0002 0.2503 0.0064 -0.0014 -0.0006 -0.6927 -0.0099 -0.0006 0.0010 0.0065 -0.0009 -0.0185 0.0029 0.0132 0.0004 -0.0035 0.0003 -0.0152 0.0000 ( 60.31%) -0.7766* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0010 0.0002 0.0136 -0.0064 0.0189 100. (0.01088) BD*( 1) C 9- H 12 ( 39.55%) 0.6289* C 9 s( 22.67%)p 3.41( 77.25%)d 0.00( 0.08%) 0.0000 -0.4761 -0.0046 -0.0004 -0.0004 -0.1756 0.0141 -0.0020 0.0001 0.5609 0.0048 0.0027 -0.0011 0.6533 0.0006 0.0035 -0.0012 0.0040 -0.0013 0.0047 -0.0013 -0.0247 0.0008 0.0104 -0.0007 -0.0093 0.0009 ( 60.45%) -0.7775* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0018 0.0002 0.0048 -0.0153 -0.0179 101. (0.01091) BD*( 1) C 14- H 15 ( 39.55%) 0.6289* C 14 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 -0.4785 -0.0041 -0.0002 -0.0004 0.3919 -0.0035 0.0018 -0.0001 0.2265 0.0151 0.0000 -0.0004 0.7516 -0.0028 0.0032 -0.0008 -0.0078 0.0001 -0.0185 -0.0014 -0.0144 0.0004 -0.0013 -0.0014 -0.0167 0.0019 ( 60.45%) -0.7775* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0001 -0.0105 -0.0051 -0.0214 102. (0.00737) BD*( 1) C 14- H 16 ( 39.38%) 0.6275* C 14 s( 23.35%)p 3.28( 76.56%)d 0.00( 0.09%) 0.0000 -0.4832 -0.0033 0.0014 0.0004 0.6241 0.0009 -0.0006 0.0002 -0.2627 0.0143 -0.0040 -0.0004 -0.5538 -0.0096 0.0010 0.0003 0.0078 -0.0015 0.0261 0.0005 -0.0071 -0.0021 -0.0107 -0.0007 -0.0060 -0.0007 ( 60.62%) -0.7786* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0014 0.0003 -0.0169 0.0079 0.0146 103. (0.00685) BD*( 1) C 14- H 17 ( 39.62%) 0.6294* C 14 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 -0.4812 -0.0023 -0.0004 0.0000 -0.5128 -0.0183 0.0002 0.0006 -0.6897 0.0044 -0.0056 -0.0015 0.1689 -0.0018 -0.0002 -0.0008 -0.0242 0.0021 0.0043 0.0015 0.0066 0.0004 0.0017 0.0026 0.0143 0.0000 ( 60.38%) -0.7771* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0010 0.0005 0.0132 0.0195 -0.0044 104. (0.00912) BD*( 1) N 18- C 19 ( 40.53%) 0.6366* N 18 s( 38.69%)p 1.58( 61.01%)d 0.01( 0.30%) 0.0000 -0.6216 0.0222 -0.0049 -0.0002 0.5809 -0.0283 -0.0005 0.0055 -0.0795 -0.0050 0.0023 0.0004 0.5152 -0.0035 0.0013 0.0002 -0.0007 0.0011 -0.0435 -0.0055 0.0051 -0.0004 -0.0194 0.0008 -0.0261 -0.0006 ( 59.47%) -0.7712* C 19 s( 35.15%)p 1.84( 64.72%)d 0.00( 0.13%) 0.0000 -0.5912 0.0440 0.0048 0.0011 -0.5908 0.0260 -0.0089 0.0073 -0.0858 -0.0040 0.0016 -0.0007 -0.5376 0.0315 0.0042 0.0000 -0.0024 -0.0003 -0.0266 0.0120 -0.0020 -0.0001 -0.0178 -0.0016 -0.0102 0.0021 105. (0.11889) BD*( 2) N 18- C 19 ( 42.02%) 0.6482* N 18 s( 0.16%)p99.99( 99.56%)d 1.78( 0.28%) 0.0000 -0.0398 0.0010 -0.0033 0.0004 0.0303 -0.0069 -0.0017 0.0006 0.9947 -0.0074 0.0042 -0.0054 0.0707 -0.0032 0.0049 -0.0003 -0.0056 -0.0057 -0.0022 0.0001 -0.0526 0.0013 -0.0020 0.0002 -0.0034 -0.0002 ( 57.98%) -0.7615* C 19 s( 0.20%)p99.99( 99.70%)d 0.53( 0.10%) 0.0000 -0.0434 0.0089 0.0030 0.0000 -0.0500 0.0063 -0.0034 -0.0008 0.9955 0.0180 0.0046 -0.0033 -0.0551 0.0013 0.0021 0.0009 0.0200 -0.0003 -0.0027 0.0008 0.0250 0.0013 -0.0026 -0.0002 -0.0021 -0.0013 106. (0.03745) BD*( 1) C 19- C 20 ( 50.00%) 0.7071* C 19 s( 33.54%)p 1.98( 66.36%)d 0.00( 0.10%) 0.0000 0.5790 -0.0106 0.0004 0.0003 -0.7832 -0.0016 -0.0038 0.0039 -0.0016 -0.0008 -0.0009 0.0007 0.2238 0.0044 -0.0032 -0.0021 -0.0003 0.0003 -0.0186 -0.0008 0.0000 -0.0001 0.0231 0.0043 -0.0072 0.0053 ( 50.00%) -0.7071* C 20 s( 33.54%)p 1.98( 66.36%)d 0.00( 0.10%) 0.0000 0.5790 -0.0106 0.0004 0.0003 0.7832 0.0016 0.0038 -0.0039 -0.0023 -0.0009 -0.0009 0.0007 -0.2239 -0.0044 0.0033 0.0021 0.0002 -0.0003 -0.0186 -0.0008 0.0001 0.0001 0.0231 0.0043 -0.0072 0.0053 107. (0.04344) BD*( 1) C 19- H 43 ( 40.29%) 0.6347* C 19 s( 31.31%)p 2.19( 68.63%)d 0.00( 0.06%) 0.0000 -0.5582 -0.0383 -0.0010 -0.0004 -0.1812 -0.0113 -0.0009 0.0010 0.0118 -0.0016 0.0012 -0.0006 0.8081 0.0099 -0.0084 0.0031 0.0002 0.0003 0.0079 -0.0008 -0.0004 0.0004 -0.0014 -0.0056 -0.0215 0.0009 ( 59.71%) -0.7727* H 43 s( 99.90%)p 0.00( 0.10%) -0.9994 0.0094 -0.0009 0.0042 -0.0016 -0.0319 108. (0.00912) BD*( 1) C 20- N 21 ( 59.47%) 0.7712* C 20 s( 35.15%)p 1.84( 64.72%)d 0.00( 0.13%) 0.0000 0.5912 -0.0440 -0.0048 -0.0011 -0.5908 0.0260 -0.0089 0.0073 0.0839 0.0041 -0.0016 0.0007 -0.5378 0.0315 0.0042 0.0000 -0.0023 -0.0003 0.0266 -0.0120 -0.0019 -0.0001 0.0178 0.0016 0.0102 -0.0021 ( 40.53%) -0.6366* N 21 s( 38.69%)p 1.58( 61.01%)d 0.01( 0.30%) 0.0000 0.6216 -0.0222 0.0049 0.0002 0.5810 -0.0283 -0.0005 0.0055 0.0811 0.0050 -0.0023 -0.0004 0.5148 -0.0035 0.0013 0.0002 -0.0005 0.0011 0.0435 0.0055 0.0054 -0.0004 0.0194 -0.0008 0.0261 0.0006 109. (0.11905) BD*( 2) C 20- N 21 ( 57.98%) 0.7614* C 20 s( 0.20%)p99.99( 99.70%)d 0.53( 0.10%) 0.0000 0.0433 -0.0089 -0.0030 0.0000 -0.0499 0.0063 -0.0034 -0.0008 -0.9957 -0.0180 -0.0046 0.0033 -0.0518 0.0013 0.0022 0.0010 0.0200 -0.0003 0.0026 -0.0008 0.0250 0.0014 0.0025 0.0002 0.0020 0.0013 ( 42.02%) -0.6482* N 21 s( 0.16%)p99.99( 99.56%)d 1.79( 0.28%) 0.0000 0.0398 -0.0010 0.0033 -0.0004 0.0303 -0.0069 -0.0017 0.0006 -0.9945 0.0074 -0.0042 0.0054 0.0741 -0.0032 0.0049 -0.0003 -0.0056 -0.0057 0.0022 -0.0001 -0.0525 0.0013 0.0022 -0.0002 0.0037 0.0002 110. (0.04343) BD*( 1) C 20- H 42 ( 40.28%) 0.6347* C 20 s( 31.31%)p 2.19( 68.63%)d 0.00( 0.06%) 0.0000 -0.5582 -0.0383 -0.0010 -0.0004 0.1811 0.0113 0.0009 -0.0010 0.0091 -0.0016 0.0013 -0.0006 -0.8082 -0.0099 0.0084 -0.0031 -0.0002 -0.0003 0.0079 -0.0008 0.0003 -0.0004 -0.0014 -0.0056 -0.0215 0.0009 ( 59.72%) -0.7728* H 42 s( 99.90%)p 0.00( 0.10%) -0.9994 0.0094 -0.0009 -0.0042 -0.0015 0.0319 111. (0.02639) BD*( 1) N 21- C 22 ( 40.42%) 0.6358* N 21 s( 32.68%)p 2.05( 67.10%)d 0.01( 0.21%) 0.0000 -0.5715 0.0134 0.0085 0.0003 0.7928 -0.0079 -0.0081 0.0026 -0.0136 0.0061 0.0002 0.0004 -0.2047 -0.0158 0.0016 0.0018 0.0011 0.0004 0.0356 0.0030 -0.0025 0.0005 -0.0287 -0.0020 0.0008 0.0041 ( 59.58%) -0.7719* C 22 s( 27.65%)p 2.61( 72.24%)d 0.00( 0.11%) 0.0000 -0.5259 0.0002 0.0006 -0.8275 0.0144 -0.0018 -0.0082 0.0070 0.0027 -0.0010 0.0000 0.1914 -0.0259 0.0001 -0.0029 0.0000 -0.0018 0.0096 -0.0069 -0.0099 -0.0108 -0.0212 0.0070 0.0147 0.0007 112. (0.03256) BD*( 1) C 22- C 23 ( 49.61%) 0.7043* C 22 s( 35.33%)p 1.83( 64.59%)d 0.00( 0.08%) 0.0000 0.5944 -0.0012 0.0004 -0.4622 -0.0193 0.0013 -0.0047 -0.5612 0.0007 0.0023 -0.0017 -0.3418 0.0030 0.0016 0.0022 0.0154 -0.0037 0.0074 -0.0060 0.0189 0.0048 0.0005 0.0064 -0.0083 -0.0034 ( 50.39%) -0.7099* C 23 s( 33.43%)p 1.99( 66.48%)d 0.00( 0.09%) 0.0000 0.5782 0.0036 -0.0010 0.0002 0.4980 0.0155 0.0019 0.0025 0.5594 -0.0086 0.0065 0.0006 0.3216 -0.0087 0.0057 -0.0013 0.0169 -0.0046 0.0080 -0.0057 0.0189 0.0054 -0.0006 0.0038 -0.0083 -0.0022 113. (0.03604) BD*( 1) C 22- C 27 ( 49.72%) 0.7051* C 22 s( 36.77%)p 1.72( 63.15%)d 0.00( 0.08%) 0.0000 0.6064 -0.0017 0.0000 -0.2644 -0.0109 0.0027 -0.0031 0.5532 -0.0015 -0.0031 0.0018 0.5054 0.0065 -0.0026 -0.0023 -0.0072 0.0051 -0.0089 0.0006 0.0218 0.0022 -0.0045 0.0078 -0.0032 -0.0056 ( 50.28%) -0.7091* C 27 s( 33.86%)p 1.95( 66.06%)d 0.00( 0.09%) 0.0000 0.5818 0.0042 -0.0024 -0.0001 0.3580 0.0157 0.0019 0.0025 -0.5892 -0.0105 0.0056 0.0017 -0.4298 -0.0025 0.0081 -0.0016 -0.0091 0.0066 -0.0100 0.0019 0.0230 0.0028 -0.0063 0.0041 -0.0042 -0.0049 114. (0.39039) BD*( 2) C 22- C 27 ( 48.76%) 0.6983* C 22 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0027 0.0015 0.0000 0.1745 0.0137 0.0019 0.0007 -0.6153 -0.0017 -0.0050 0.0024 0.7683 0.0043 0.0057 -0.0067 0.0080 0.0017 -0.0091 -0.0014 0.0003 -0.0027 0.0019 -0.0019 0.0125 0.0004 ( 51.24%) -0.7158* C 27 s( 0.03%)p99.99( 99.93%)d 1.55( 0.04%) 0.0000 -0.0160 0.0051 -0.0003 0.0000 0.1466 -0.0039 0.0032 -0.0002 -0.5337 -0.0057 -0.0070 -0.0016 0.8323 0.0040 0.0039 0.0051 -0.0029 -0.0003 -0.0034 -0.0018 -0.0062 0.0006 -0.0101 -0.0014 -0.0163 -0.0010 115. (0.02008) BD*( 1) C 23- C 24 ( 49.06%) 0.7004* C 23 s( 35.22%)p 1.84( 64.71%)d 0.00( 0.07%) 0.0000 -0.5934 0.0065 -0.0004 -0.0002 0.7863 0.0106 0.0052 0.0066 0.0099 0.0185 0.0005 0.0007 -0.1676 0.0112 -0.0019 0.0010 0.0018 0.0002 0.0117 0.0008 -0.0069 -0.0086 -0.0173 0.0055 0.0099 -0.0011 ( 50.94%) -0.7137* C 24 s( 36.39%)p 1.74( 63.48%)d 0.00( 0.13%) 0.0000 -0.6032 0.0071 -0.0001 -0.7766 0.0006 0.0053 -0.0065 0.0216 -0.0277 0.0024 -0.0008 0.1730 -0.0210 -0.0001 -0.0010 -0.0072 -0.0043 0.0088 -0.0031 -0.0106 -0.0071 -0.0251 0.0053 0.0177 0.0002 116. (0.33106) BD*( 2) C 23- C 24 ( 51.71%) 0.7191* C 23 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0083 -0.0019 -0.0004 0.0000 -0.1688 0.0026 0.0040 -0.0006 0.5938 -0.0013 -0.0110 -0.0001 -0.7862 0.0075 0.0128 0.0021 -0.0103 0.0017 0.0103 -0.0027 -0.0002 -0.0005 -0.0017 -0.0019 -0.0134 -0.0022 ( 48.29%) -0.6949* C 24 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0034 0.0002 -0.0001 -0.1621 -0.0022 -0.0039 -0.0005 0.5909 0.0072 0.0113 -0.0016 -0.7897 -0.0110 -0.0131 0.0033 0.0089 -0.0021 -0.0141 0.0020 -0.0042 0.0007 -0.0081 -0.0001 -0.0025 -0.0004 117. (0.01459) BD*( 1) C 23- C 38 ( 48.73%) 0.6980* C 23 s( 31.21%)p 2.20( 68.73%)d 0.00( 0.05%) 0.0000 -0.5587 -0.0023 0.0003 0.0001 -0.3227 0.0122 0.0000 -0.0006 0.5774 -0.0025 0.0022 -0.0015 0.4996 -0.0018 0.0032 -0.0037 0.0049 -0.0074 0.0073 -0.0022 -0.0167 -0.0016 0.0012 -0.0067 0.0038 0.0058 ( 51.27%) -0.7161* C 38 s( 30.48%)p 2.28( 69.35%)d 0.01( 0.17%) 0.0000 -0.5520 0.0113 -0.0007 -0.0002 0.3170 -0.0099 -0.0023 0.0018 -0.5788 0.0042 0.0069 0.0028 -0.5077 0.0026 0.0069 0.0022 0.0187 -0.0006 0.0169 -0.0010 -0.0309 0.0023 0.0097 0.0003 -0.0013 -0.0003 118. (0.02354) BD*( 1) C 24- C 25 ( 50.55%) 0.7110* C 24 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.14%) 0.0000 0.6005 -0.0080 -0.0001 -0.3463 0.0385 -0.0008 -0.0018 0.5381 0.0099 -0.0075 0.0006 0.4763 0.0007 -0.0045 -0.0013 -0.0077 0.0071 -0.0126 0.0020 0.0315 0.0022 -0.0050 0.0043 -0.0059 -0.0047 ( 49.45%) -0.7032* C 25 s( 34.10%)p 1.93( 65.82%)d 0.00( 0.08%) 0.0000 0.5839 -0.0032 0.0012 0.0003 0.3082 -0.0176 0.0025 0.0028 -0.5800 -0.0127 -0.0056 0.0015 -0.4756 -0.0069 -0.0065 0.0042 -0.0096 0.0050 -0.0114 -0.0012 0.0203 0.0041 -0.0019 0.0080 -0.0039 -0.0069 119. (0.01588) BD*( 1) C 24- H 37 ( 39.85%) 0.6313* C 24 s( 27.29%)p 2.66( 72.66%)d 0.00( 0.05%) 0.0000 -0.5222 -0.0123 0.0000 0.4988 0.0014 -0.0024 0.0018 0.5995 0.0039 -0.0058 -0.0012 0.3439 0.0028 -0.0030 -0.0015 -0.0122 0.0062 -0.0045 0.0060 -0.0144 -0.0013 -0.0001 -0.0036 0.0072 0.0007 ( 60.15%) -0.7756* H 37 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0012 0.0017 -0.0148 -0.0184 -0.0106 120. (0.02310) BD*( 1) C 25- C 26 ( 49.47%) 0.7034* C 25 s( 34.54%)p 1.89( 65.38%)d 0.00( 0.08%) 0.0000 -0.5877 0.0022 -0.0007 -0.0005 -0.4672 0.0124 -0.0046 -0.0048 -0.5745 -0.0129 -0.0066 0.0018 -0.3240 -0.0105 -0.0037 0.0014 -0.0173 0.0025 -0.0065 0.0059 -0.0140 -0.0043 -0.0021 -0.0073 0.0096 0.0040 ( 50.53%) -0.7108* C 26 s( 36.46%)p 1.74( 63.41%)d 0.00( 0.13%) 0.0000 -0.6037 0.0089 0.0000 0.4927 -0.0370 0.0006 0.0029 0.5563 0.0106 -0.0068 0.0010 0.2831 0.0133 -0.0050 -0.0003 -0.0201 0.0054 -0.0060 0.0060 -0.0253 -0.0044 0.0020 -0.0026 0.0129 0.0013 121. (0.35044) BD*( 2) C 25- C 26 ( 51.79%) 0.7197* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0066 0.0013 -0.0006 0.0000 -0.1623 -0.0006 0.0027 -0.0019 0.5766 -0.0053 -0.0070 -0.0005 -0.8003 0.0091 0.0099 0.0028 0.0087 0.0014 -0.0143 -0.0021 -0.0061 -0.0010 -0.0070 0.0011 -0.0036 0.0013 ( 48.21%) -0.6943* C 26 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0031 -0.0008 -0.0002 -0.1614 -0.0013 -0.0036 0.0002 0.5598 0.0071 0.0097 -0.0016 -0.8123 -0.0103 -0.0131 0.0043 0.0019 0.0012 0.0021 -0.0022 0.0073 -0.0008 0.0073 -0.0027 0.0145 -0.0009 122. (0.01546) BD*( 1) C 25- C 33 ( 48.97%) 0.6998* C 25 s( 31.23%)p 2.20( 68.72%)d 0.00( 0.05%) 0.0000 -0.5588 -0.0048 0.0023 0.0007 0.8121 -0.0066 -0.0017 0.0068 0.0049 -0.0002 0.0010 -0.0004 -0.1658 -0.0005 -0.0006 0.0020 -0.0009 -0.0017 0.0073 0.0002 -0.0038 -0.0084 -0.0154 0.0036 0.0093 0.0013 ( 51.03%) -0.7143* C 33 s( 31.00%)p 2.22( 68.89%)d 0.00( 0.11%) 0.0000 -0.5567 0.0111 -0.0010 -0.0006 -0.8122 0.0062 0.0091 0.0056 -0.0108 0.0005 -0.0016 0.0000 0.1700 -0.0002 -0.0019 0.0007 -0.0008 -0.0002 0.0109 -0.0004 -0.0003 -0.0004 -0.0275 0.0001 0.0134 -0.0003 123. (0.02047) BD*( 1) C 26- C 27 ( 50.96%) 0.7138* C 26 s( 36.07%)p 1.77( 63.80%)d 0.00( 0.14%) 0.0000 0.6005 -0.0054 0.0002 0.7858 -0.0089 -0.0031 0.0063 0.0262 -0.0296 0.0024 -0.0012 -0.1357 -0.0188 0.0030 -0.0003 -0.0014 -0.0008 -0.0134 -0.0006 0.0134 0.0088 0.0249 -0.0055 -0.0166 0.0005 ( 49.04%) -0.7003* C 27 s( 34.84%)p 1.87( 65.08%)d 0.00( 0.07%) 0.0000 0.5902 -0.0077 0.0012 -0.0001 -0.7929 -0.0061 0.0020 -0.0091 -0.0061 -0.0135 0.0001 -0.0010 0.1471 -0.0121 -0.0025 -0.0004 0.0066 0.0049 -0.0041 0.0030 0.0061 0.0078 0.0187 -0.0054 -0.0134 -0.0008 124. (0.01602) BD*( 1) C 26- H 32 ( 39.93%) 0.6319* C 26 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 -0.5215 -0.0115 0.0002 0.3342 0.0000 -0.0015 0.0016 -0.6124 -0.0053 0.0052 0.0010 -0.4905 -0.0028 0.0057 0.0024 0.0060 -0.0064 0.0072 -0.0026 -0.0183 0.0009 0.0034 -0.0052 0.0049 0.0040 ( 60.07%) -0.7750* H 32 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0015 0.0017 -0.0104 0.0192 0.0150 125. (0.01480) BD*( 1) C 27- C 28 ( 48.88%) 0.6991* C 27 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0000 -0.5581 -0.0021 -0.0003 -0.0004 -0.4698 0.0073 -0.0010 -0.0017 -0.6059 0.0000 0.0026 -0.0013 -0.3164 0.0003 0.0033 -0.0027 -0.0109 0.0066 -0.0022 0.0071 -0.0136 -0.0040 0.0018 -0.0042 0.0084 0.0026 ( 51.12%) -0.7150* C 28 s( 30.56%)p 2.27( 69.30%)d 0.00( 0.14%) 0.0000 -0.5527 0.0109 -0.0012 0.0000 0.4384 -0.0102 -0.0036 0.0020 0.6343 -0.0028 -0.0076 -0.0031 0.3136 -0.0017 -0.0025 0.0007 -0.0262 -0.0009 -0.0128 0.0002 -0.0184 0.0009 0.0081 0.0003 0.0109 0.0007 126. (0.00733) BD*( 1) C 28- H 29 ( 39.38%) 0.6275* C 28 s( 23.35%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4832 -0.0032 0.0014 0.0004 -0.6267 -0.0009 0.0006 -0.0002 -0.2602 0.0143 -0.0040 -0.0004 0.5521 0.0095 -0.0010 -0.0003 -0.0077 0.0015 0.0261 0.0005 0.0069 0.0021 -0.0108 -0.0007 -0.0059 -0.0007 ( 60.62%) -0.7786* H 29 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0014 0.0003 0.0170 0.0079 -0.0146 127. (0.00689) BD*( 1) C 28- H 30 ( 39.61%) 0.6294* C 28 s( 23.16%)p 3.31( 76.75%)d 0.00( 0.09%) 0.0000 -0.4812 -0.0023 -0.0004 0.0000 0.5123 0.0183 -0.0002 -0.0006 -0.6910 0.0044 -0.0056 -0.0015 -0.1650 0.0018 0.0002 0.0008 0.0242 -0.0021 0.0041 0.0015 -0.0064 -0.0004 0.0017 0.0027 0.0144 0.0000 ( 60.39%) -0.7771* H 30 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0010 0.0005 -0.0132 0.0196 0.0043 128. (0.01092) BD*( 1) C 28- H 31 ( 39.55%) 0.6289* C 28 s( 22.90%)p 3.36( 77.01%)d 0.00( 0.09%) 0.0000 -0.4785 -0.0041 -0.0002 -0.0004 -0.3886 0.0035 -0.0018 0.0001 0.2251 0.0151 0.0000 -0.0004 -0.7538 0.0027 -0.0032 0.0008 0.0076 -0.0001 -0.0183 -0.0014 0.0143 -0.0004 -0.0013 -0.0014 -0.0169 0.0019 ( 60.45%) -0.7775* H 31 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0001 0.0104 -0.0051 0.0215 129. (0.00763) BD*( 1) C 33- H 34 ( 39.63%) 0.6296* C 33 s( 22.99%)p 3.35( 76.93%)d 0.00( 0.08%) 0.0000 -0.4795 -0.0036 0.0004 0.0001 0.4782 -0.0119 0.0040 0.0001 0.1233 0.0052 -0.0015 -0.0005 0.7247 0.0099 0.0011 -0.0010 -0.0032 0.0005 -0.0199 0.0029 -0.0074 -0.0006 -0.0053 0.0003 -0.0179 -0.0001 ( 60.37%) -0.7770* H 34 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0012 0.0002 -0.0136 -0.0029 -0.0198 130. (0.01037) BD*( 1) C 33- H 35 ( 39.56%) 0.6290* C 33 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.09%) 0.0000 -0.4766 -0.0044 -0.0003 -0.0003 0.2007 -0.0137 0.0021 0.0000 0.6482 0.0065 0.0026 -0.0013 -0.5580 0.0009 -0.0032 0.0009 -0.0056 0.0016 0.0050 -0.0011 0.0245 -0.0008 0.0142 -0.0006 -0.0025 0.0008 ( 60.44%) -0.7774* H 35 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0002 -0.0055 -0.0176 0.0154 131. (0.00433) BD*( 1) C 33- H 36 ( 39.83%) 0.6311* C 33 s( 23.27%)p 3.29( 76.65%)d 0.00( 0.08%) 0.0000 -0.4824 -0.0021 0.0007 0.0007 0.2636 -0.0144 0.0035 0.0004 -0.7505 -0.0094 -0.0002 0.0011 -0.3652 -0.0027 0.0006 0.0008 0.0083 -0.0026 0.0041 -0.0010 -0.0183 0.0009 0.0180 -0.0010 0.0073 0.0002 ( 60.17%) -0.7757* H 36 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0003 -0.0082 0.0209 0.0100 132. (0.00879) BD*( 1) C 38- H 39 ( 38.93%) 0.6239* C 38 s( 23.28%)p 3.29( 76.62%)d 0.00( 0.10%) 0.0000 -0.4825 -0.0028 0.0001 0.0002 -0.4994 -0.0009 0.0001 0.0005 -0.3600 -0.0139 0.0005 -0.0001 0.6221 -0.0037 0.0046 0.0006 -0.0163 0.0003 0.0200 0.0014 0.0174 0.0010 -0.0010 -0.0015 -0.0048 -0.0010 ( 61.07%) -0.7815* H 39 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0017 0.0003 0.0146 0.0101 -0.0159 133. (0.01048) BD*( 1) C 38- H 40 ( 39.52%) 0.6287* C 38 s( 22.80%)p 3.38( 77.10%)d 0.00( 0.10%) 0.0000 -0.4775 -0.0042 0.0002 0.0000 -0.5010 0.0012 -0.0008 0.0002 0.5686 -0.0078 0.0042 0.0002 -0.4432 -0.0131 -0.0011 -0.0002 0.0179 0.0016 -0.0185 0.0000 0.0184 0.0015 0.0017 0.0000 -0.0005 0.0017 ( 60.48%) -0.7777* H 40 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0016 0.0001 0.0136 -0.0152 0.0111 134. (0.00588) BD*( 1) C 38- H 41 ( 39.93%) 0.6319* C 38 s( 23.41%)p 3.27( 76.50%)d 0.00( 0.09%) 0.0000 -0.4839 -0.0026 0.0002 0.0000 0.6306 0.0154 -0.0003 -0.0004 0.4582 -0.0060 0.0021 0.0013 0.3963 -0.0073 0.0026 0.0011 -0.0178 -0.0030 -0.0152 -0.0027 -0.0105 -0.0009 -0.0113 0.0012 0.0090 -0.0010 ( 60.07%) -0.7750* H 41 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0007 0.0004 -0.0168 -0.0129 -0.0113 135. (0.00292) RY ( 1) C 1 s( 0.12%)p99.99( 96.74%)d26.61( 3.14%) 0.0000 0.0040 0.0293 0.0173 0.0016 -0.0089 0.8827 -0.0512 0.0036 0.0092 -0.4162 0.0064 -0.0085 -0.0047 0.1081 -0.0196 0.0023 -0.0018 -0.0760 -0.0058 0.1028 0.0250 -0.0798 -0.0641 -0.0561 0.0246 -0.0129 136. (0.00091) RY ( 2) C 1 s( 2.19%)p28.51( 62.31%)d16.25( 35.51%) 0.0000 -0.0016 0.1444 -0.0240 0.0204 0.0009 0.2098 0.0521 0.0159 -0.0025 0.5548 0.1527 -0.0145 -0.0160 0.4417 0.2193 -0.0371 -0.1651 -0.1449 -0.0453 -0.1147 -0.0763 -0.0558 0.2245 -0.0053 0.4818 0.0081 137. (0.00062) RY ( 3) C 1 s( 32.84%)p 1.86( 60.93%)d 0.19( 6.23%) 0.0000 -0.0103 0.5724 -0.0160 0.0191 0.0094 0.2290 0.0163 -0.0007 0.0201 0.4084 0.0028 0.0441 -0.0094 -0.6217 0.0280 0.0004 0.0826 -0.0561 0.0170 0.0727 0.0852 -0.0834 0.0020 -0.0790 -0.1558 0.0449 138. (0.00026) RY ( 4) C 1 s( 22.23%)p 1.73( 38.41%)d 1.77( 39.36%) 0.0000 -0.0026 0.4676 0.0164 -0.0580 -0.0115 -0.1030 -0.1059 -0.1644 -0.0215 -0.1376 -0.3739 0.1485 0.0135 0.2646 0.2605 -0.1259 0.1624 0.0226 -0.2776 0.1058 -0.4290 0.1803 -0.2331 0.0553 -0.0415 0.0526 139. (0.00016) RY ( 5) C 1 s( 9.83%)p 1.96( 19.24%)d 7.22( 70.93%) 0.0000 0.0061 0.3072 0.0622 0.0004 0.0153 -0.0694 0.3148 -0.0004 -0.0014 -0.1068 0.0780 -0.1845 -0.0025 0.0348 -0.1466 0.1184 -0.1504 0.2692 -0.0055 -0.1216 0.2409 -0.1301 -0.5587 0.2802 0.3326 -0.1519 140. (0.00010) RY ( 6) C 1 s( 12.00%)p 2.19( 26.26%)d 5.15( 61.74%) 0.0000 0.0071 0.3209 0.1268 -0.0290 0.0098 -0.1929 0.0126 -0.0832 -0.0085 -0.2367 0.1794 -0.2491 -0.0103 0.1764 -0.1361 0.1349 -0.0158 -0.0388 -0.4650 0.2032 0.3170 -0.1580 0.3675 -0.2729 -0.0422 0.1462 141. (0.00007) RY ( 7) C 1 s( 16.27%)p 1.82( 29.60%)d 3.33( 54.13%) 142. (0.00004) RY ( 8) C 1 s( 3.26%)p15.15( 49.46%)d14.48( 47.28%) 143. (0.00003) RY ( 9) C 1 s( 1.24%)p12.43( 15.42%)d67.22( 83.34%) 144. (0.00002) RY (10) C 1 s( 8.68%)p 6.93( 60.11%)d 3.60( 31.21%) 145. (0.00001) RY (11) C 1 s( 8.07%)p 6.51( 52.53%)d 4.89( 39.40%) 146. (0.00001) RY (12) C 1 s( 55.39%)p 0.40( 22.35%)d 0.40( 22.25%) 147. (0.00000) RY (13) C 1 s( 47.08%)p 0.77( 36.18%)d 0.36( 16.74%) 148. (0.00000) RY (14) C 1 s( 17.55%)p 2.29( 40.12%)d 2.41( 42.33%) 149. (0.00000) RY (15) C 1 s( 1.68%)p44.89( 75.44%)d13.61( 22.88%) 150. (0.00000) RY (16) C 1 s( 1.11%)p35.48( 39.48%)d53.40( 59.41%) 151. (0.00000) RY (17) C 1 s( 42.63%)p 0.86( 36.86%)d 0.48( 20.51%) 152. (0.00000) RY (18) C 1 s( 2.48%)p20.19( 50.12%)d19.09( 47.40%) 153. (0.00000) RY (19) C 1 s( 0.03%)p99.99( 8.28%)d99.99( 91.69%) 154. (0.00000) RY (20) C 1 s( 13.45%)p 0.88( 11.84%)d 5.55( 74.70%) 155. (0.00000) RY (21) C 1 s( 0.86%)p41.21( 35.64%)d73.41( 63.49%) 156. (0.00000) RY (22) C 1 s( 1.02%)p32.55( 33.11%)d64.74( 65.87%) 157. (0.00503) RY ( 1) C 2 s( 0.05%)p99.99( 91.51%)d99.99( 8.44%) 0.0000 -0.0083 0.0096 0.0162 0.0082 -0.0028 -0.6290 -0.0066 0.0039 -0.0179 -0.5679 0.0148 0.0009 0.0147 0.4422 -0.0243 0.0030 0.0261 0.1791 0.0178 -0.0747 0.0549 -0.0682 -0.0260 -0.1706 0.0056 0.0909 158. (0.00299) RY ( 2) C 2 s( 0.96%)p94.08( 90.07%)d 9.37( 8.97%) 0.0000 -0.0109 0.0816 -0.0515 0.0119 -0.0117 0.7196 -0.0740 0.0088 0.0066 -0.4963 -0.0238 0.0234 0.0026 0.3589 0.0066 -0.0301 -0.0186 0.1507 0.0887 -0.1342 0.0327 0.1183 -0.0109 0.1396 0.0686 0.0372 159. (0.00146) RY ( 3) C 2 s( 1.26%)p68.33( 86.01%)d10.12( 12.73%) 0.0000 0.0016 0.1073 0.0320 0.0067 -0.0008 -0.0472 -0.0550 0.0142 -0.0070 -0.5338 0.0024 0.0513 -0.0084 -0.7451 -0.0734 0.0792 0.1305 -0.0802 0.1962 -0.0358 -0.0031 -0.0099 -0.0224 0.1278 -0.0760 0.2035 160. (0.00067) RY ( 4) C 2 s( 32.17%)p 0.56( 17.91%)d 1.55( 49.92%) 0.0000 0.0051 0.5657 -0.0383 0.0126 -0.0023 -0.0552 0.2642 -0.0079 0.0010 0.0016 -0.2878 -0.0319 -0.0035 0.1408 0.0497 0.0021 0.0533 -0.4224 0.2619 0.1981 0.2105 0.2097 0.3463 -0.0309 0.0073 -0.0301 161. (0.00062) RY ( 5) C 2 s( 9.57%)p 1.10( 10.56%)d 8.35( 79.87%) 0.0000 0.0025 0.2990 0.0761 -0.0223 0.0023 -0.0070 0.1066 0.0150 0.0089 -0.1210 0.1544 -0.0073 0.0101 -0.0721 0.2203 0.0386 -0.4340 -0.0054 -0.5789 0.2134 0.3196 0.0714 -0.2768 0.1513 -0.1456 0.0414 162. (0.00040) RY ( 6) C 2 s( 3.78%)p 9.98( 37.76%)d15.46( 58.46%) 0.0000 -0.0093 -0.1031 0.1639 -0.0148 0.0107 -0.1307 0.1372 -0.5754 -0.0085 -0.0144 -0.0291 0.0768 0.0041 0.0251 0.0156 0.0510 -0.3178 0.0939 0.1600 -0.1812 -0.1171 0.0748 0.2218 0.5054 -0.2114 -0.2184 163. (0.00025) RY ( 7) C 2 s( 7.46%)p 6.73( 50.23%)d 5.67( 42.31%) 0.0000 0.0015 0.2556 -0.0913 0.0301 -0.0047 0.0553 0.5186 -0.2265 0.0037 0.1193 0.0166 0.3244 -0.0005 -0.0671 -0.1509 -0.1787 0.2711 0.3204 -0.2422 -0.2942 0.0190 -0.1249 0.0498 -0.0996 0.0555 0.2650 164. (0.00022) RY ( 8) C 2 s( 31.10%)p 1.17( 36.24%)d 1.05( 32.65%) 0.0000 0.0040 0.5184 0.2055 0.0050 0.0169 -0.0735 -0.4197 -0.0614 -0.0053 0.1124 0.1912 0.1404 0.0046 -0.0541 -0.3101 -0.0939 -0.2445 0.1572 0.0929 -0.0912 -0.1584 0.0978 -0.0582 -0.0834 0.4017 -0.1368 165. (0.00018) RY ( 9) C 2 s( 8.49%)p 2.36( 20.04%)d 8.42( 71.47%) 0.0000 0.0058 0.2384 -0.1289 -0.1067 0.0099 -0.0229 -0.1550 -0.0731 -0.0080 0.1674 0.3143 0.0823 -0.0077 0.1044 0.1094 -0.1178 0.2690 0.1194 0.3725 0.0284 0.1266 0.0901 -0.3872 0.0398 -0.5592 -0.0121 166. (0.00012) RY (10) C 2 s( 44.46%)p 0.52( 23.04%)d 0.73( 32.50%) 0.0000 -0.0129 0.2129 0.6296 -0.0522 -0.0078 0.1186 0.1032 0.1845 -0.0014 0.0034 0.1020 -0.3561 0.0002 0.0332 0.0087 0.1822 0.1017 0.0432 -0.0562 -0.2131 -0.1520 -0.2932 0.1631 -0.1426 -0.3201 -0.0759 167. (0.00007) RY (11) C 2 s( 3.12%)p22.42( 69.94%)d 8.64( 26.94%) 168. (0.00006) RY (12) C 2 s( 17.00%)p 0.24( 4.06%)d 4.64( 78.95%) 169. (0.00003) RY (13) C 2 s( 8.53%)p 5.91( 50.44%)d 4.81( 41.04%) 170. (0.00002) RY (14) C 2 s( 1.93%)p22.84( 43.98%)d28.10( 54.09%) 171. (0.00002) RY (15) C 2 s( 17.44%)p 0.68( 11.79%)d 4.06( 70.77%) 172. (0.00001) RY (16) C 2 s( 28.73%)p 1.44( 41.24%)d 1.05( 30.03%) 173. (0.00001) RY (17) C 2 s( 1.99%)p18.50( 36.90%)d30.64( 61.11%) 174. (0.00001) RY (18) C 2 s( 2.23%)p29.91( 66.75%)d13.90( 31.02%) 175. (0.00000) RY (19) C 2 s( 13.34%)p 0.25( 3.37%)d 6.24( 83.28%) 176. (0.00000) RY (20) C 2 s( 4.46%)p 1.80( 8.04%)d19.60( 87.49%) 177. (0.00000) RY (21) C 2 s( 36.26%)p 1.02( 36.82%)d 0.74( 26.91%) 178. (0.00000) RY (22) C 2 s( 25.80%)p 2.46( 63.41%)d 0.42( 10.79%) 179. (0.00711) RY ( 1) C 3 s( 0.14%)p99.99( 94.46%)d38.17( 5.40%) 0.0000 0.0212 0.0273 -0.0150 0.0088 -0.9580 -0.0787 0.0160 0.0027 -0.0782 0.0178 0.0175 0.0157 -0.1147 0.0025 -0.0110 -0.0039 -0.0409 -0.1685 0.0864 0.0207 -0.0608 0.0128 -0.1058 0.0037 -0.0310 180. (0.00346) RY ( 2) C 3 s( 0.65%)p99.99( 92.88%)d 9.95( 6.47%) 0.0000 0.0190 0.0769 -0.0151 -0.0148 -0.0880 0.0303 0.1024 0.0020 -0.1874 0.0480 -0.0083 -0.0003 0.9284 -0.1001 0.0081 -0.0357 0.0268 -0.0436 -0.1544 0.0072 -0.0612 0.1099 -0.0968 -0.0401 0.1004 181. (0.00178) RY ( 3) C 3 s( 0.49%)p99.99( 82.63%)d34.44( 16.88%) 0.0000 0.0045 0.0689 0.0114 -0.0011 -0.0709 -0.0204 -0.0301 -0.0057 0.8796 -0.0847 0.0750 0.0000 0.1807 0.0236 -0.0170 0.2810 -0.2209 0.0542 0.0710 -0.0916 -0.0547 0.0511 -0.1217 -0.0552 0.0352 182. (0.00093) RY ( 4) C 3 s( 12.30%)p 1.17( 14.41%)d 5.96( 73.29%) 0.0000 -0.0184 0.3493 0.0246 0.0082 0.0036 -0.0078 -0.2652 0.0047 -0.0796 -0.0479 -0.1358 -0.0120 -0.0875 0.1934 0.0367 -0.2392 0.0550 0.3708 -0.0126 -0.3274 -0.5008 0.1760 -0.2640 -0.2621 0.0870 183. (0.00078) RY ( 5) C 3 s( 47.51%)p 0.20( 9.42%)d 0.91( 43.07%) 0.0000 -0.0023 0.6893 0.0026 -0.0020 0.0702 -0.1545 0.0565 -0.0099 -0.1601 -0.1538 0.0839 0.0055 -0.0450 0.0250 -0.0558 0.4240 -0.0033 -0.2726 -0.1101 -0.0540 0.0498 -0.3600 0.0577 -0.1579 0.0351 184. (0.00066) RY ( 6) C 3 s( 13.95%)p 0.55( 7.70%)d 5.62( 78.36%) 0.0000 -0.0013 0.3704 -0.0471 -0.0032 0.0550 -0.0614 0.1507 0.0122 0.1954 -0.0407 -0.0760 0.0101 -0.0355 0.0095 0.0142 -0.5465 -0.0547 -0.3044 -0.1256 -0.1347 0.0384 0.0692 -0.0436 0.5890 -0.0184 185. (0.00054) RY ( 7) C 3 s( 0.82%)p10.82( 8.92%)d99.99( 90.25%) 0.0000 0.0039 0.0901 0.0106 0.0014 -0.0197 -0.0088 -0.0575 -0.0041 -0.1875 0.2053 0.0844 0.0043 -0.0096 0.0032 -0.0298 0.5071 0.0492 0.3240 0.0634 -0.2654 0.1024 0.2826 -0.1330 0.5901 -0.0856 186. (0.00046) RY ( 8) C 3 s( 0.80%)p98.60( 78.83%)d25.49( 20.38%) 0.0000 -0.0060 0.0877 -0.0162 -0.0026 0.0592 -0.3798 -0.0167 0.0024 0.0161 0.6410 0.2045 -0.0042 0.0000 -0.4215 -0.0982 -0.1821 -0.2215 0.1022 0.2066 -0.0841 -0.0439 -0.2128 -0.0128 -0.1092 -0.0451 187. (0.00042) RY ( 9) C 3 s( 10.89%)p 3.84( 41.87%)d 4.34( 47.23%) 0.0000 -0.0019 0.3276 0.0401 0.0095 -0.0618 0.4683 -0.1586 0.0033 0.0626 0.2248 0.0135 -0.0043 -0.1137 -0.3194 -0.0275 -0.0005 -0.0586 -0.0434 -0.2018 0.1483 0.1171 0.4851 0.3385 -0.1912 -0.0647 188. (0.00026) RY (10) C 3 s( 0.63%)p81.75( 51.23%)d76.81( 48.14%) 0.0000 0.0131 0.0392 0.0675 -0.0033 -0.0132 0.6822 0.0671 0.0007 -0.0083 0.1427 0.0397 0.0003 -0.0578 -0.1168 -0.0573 -0.0175 -0.0626 0.0712 0.0470 0.0803 -0.0426 -0.4527 -0.4102 0.1305 0.2672 189. (0.00017) RY (11) C 3 s( 9.91%)p 0.99( 9.85%)d 8.09( 80.23%) 0.0000 0.0263 0.3123 0.0300 -0.0057 -0.0867 -0.1667 0.1539 0.0052 0.0386 -0.0807 -0.0964 -0.0046 0.0251 0.1073 0.1001 -0.1436 0.0045 0.5690 0.1312 0.5422 0.3609 -0.0089 -0.0145 0.0174 0.1261 190. (0.00007) RY (12) C 3 s( 0.50%)p99.99( 62.26%)d74.23( 37.24%) 191. (0.00005) RY (13) C 3 s( 1.03%)p58.02( 59.91%)d37.82( 39.05%) 192. (0.00004) RY (14) C 3 s( 0.57%)p36.41( 20.87%)d99.99( 78.56%) 193. (0.00003) RY (15) C 3 s( 0.03%)p99.99( 27.81%)d99.99( 72.16%) 194. (0.00002) RY (16) C 3 s( 0.65%)p59.67( 38.56%)d94.08( 60.80%) 195. (0.00001) RY (17) C 3 s( 0.19%)p99.99( 79.05%)d99.99( 20.76%) 196. (0.00001) RY (18) C 3 s( 6.02%)p 4.28( 25.78%)d11.34( 68.21%) 197. (0.00000) RY (19) C 3 s( 0.34%)p48.90( 16.68%)d99.99( 82.98%) 198. (0.00000) RY (20) C 3 s( 31.20%)p 1.50( 46.78%)d 0.71( 22.02%) 199. (0.00000) RY (21) C 3 s( 61.62%)p 0.49( 30.15%)d 0.13( 8.22%) 200. (0.00445) RY ( 1) C 4 s( 0.16%)p99.99( 89.01%)d69.01( 10.83%) 0.0000 -0.0101 0.0358 0.0126 0.0055 -0.0051 -0.6411 0.0044 0.0191 0.0155 -0.6143 0.0206 0.0054 -0.0091 0.3169 -0.0107 -0.0004 -0.0052 -0.2344 0.0293 0.1811 0.0668 0.0162 -0.0279 -0.1135 0.0293 0.0205 201. (0.00285) RY ( 2) C 4 s( 4.91%)p17.82( 87.44%)d 1.56( 7.65%) 0.0000 -0.0060 0.2192 -0.0307 0.0065 -0.0041 0.6900 0.0463 -0.0080 -0.0001 -0.5803 -0.0138 0.0097 0.0087 0.2417 -0.0242 0.0070 0.0548 -0.0588 -0.0015 0.0037 0.0244 0.1508 -0.1093 0.1801 0.0434 -0.0207 202. (0.00144) RY ( 3) C 4 s( 1.83%)p47.21( 86.49%)d 6.38( 11.68%) 0.0000 0.0027 0.1338 0.0201 0.0032 -0.0029 0.0235 -0.0196 0.0237 -0.0054 0.4461 0.1146 -0.0140 -0.0057 0.8045 -0.0076 -0.0610 0.0107 -0.0798 0.1133 -0.0725 -0.0161 0.1932 -0.0039 -0.1164 0.1612 -0.1227 203. (0.00074) RY ( 4) C 4 s( 47.96%)p 0.38( 18.05%)d 0.71( 34.00%) 0.0000 0.0060 0.6874 0.0839 -0.0036 0.0068 -0.1390 -0.2855 -0.0433 0.0023 -0.0183 -0.1574 -0.0243 0.0072 -0.0740 0.2127 0.0348 0.2820 0.2627 0.1028 -0.3077 0.1728 0.0359 0.0724 -0.1139 -0.1503 0.1194 204. (0.00069) RY ( 5) C 4 s( 4.55%)p 2.87( 13.03%)d18.13( 82.42%) 0.0000 0.0041 0.2104 0.0338 -0.0065 -0.0002 -0.0268 -0.1388 0.0370 -0.0042 -0.0325 -0.2146 -0.0454 -0.0049 -0.0299 -0.2407 -0.0306 -0.4037 0.2471 -0.4546 0.0566 0.0232 0.0189 0.1554 -0.0872 0.5977 0.0211 205. (0.00042) RY ( 6) C 4 s( 6.32%)p 4.82( 30.46%)d10.00( 63.22%) 0.0000 0.0056 0.1967 -0.1546 -0.0242 -0.0060 0.1371 0.1774 0.4681 -0.0060 0.0216 0.0326 -0.0232 0.0056 -0.1018 -0.1049 0.1078 -0.2834 -0.0568 0.4189 0.1224 0.0738 -0.1788 -0.1604 -0.4940 0.0305 0.2238 206. (0.00030) RY ( 7) C 4 s( 5.71%)p 9.45( 53.91%)d 7.08( 40.39%) 0.0000 -0.0036 0.2339 -0.0074 -0.0478 0.0080 0.0562 -0.5491 -0.2754 0.0037 0.0871 0.0592 0.2556 -0.0003 -0.1815 -0.1002 -0.1976 -0.2165 -0.4467 0.1628 0.2347 -0.1739 -0.0090 -0.1399 -0.0127 -0.0173 -0.1598 207. (0.00019) RY ( 8) C 4 s( 20.72%)p 1.42( 29.50%)d 2.40( 49.78%) 0.0000 -0.0151 -0.0994 0.4437 0.0151 -0.0084 0.1326 -0.2511 0.0351 0.0005 -0.0431 -0.0275 -0.3521 0.0093 0.1707 0.0958 0.2193 -0.2357 -0.1363 -0.3088 -0.1343 -0.0799 -0.3529 -0.0805 -0.2278 -0.3472 -0.0220 208. (0.00016) RY ( 9) C 4 s( 12.76%)p 1.24( 15.84%)d 5.60( 71.41%) 0.0000 -0.0049 -0.0329 0.3405 -0.1024 -0.0042 0.0433 -0.0313 -0.0601 -0.0026 -0.0936 0.0605 -0.2712 -0.0118 -0.0843 -0.1935 0.1456 0.2726 -0.0441 0.4145 -0.0030 -0.3883 -0.0934 0.4413 -0.0393 0.3281 -0.0513 209. (0.00011) RY (10) C 4 s( 31.50%)p 1.67( 52.74%)d 0.50( 15.76%) 0.0000 -0.0032 0.3593 0.4296 0.0369 0.0071 -0.0680 0.2900 0.2106 0.0092 0.0814 0.5145 0.2101 -0.0065 -0.0999 -0.2571 -0.0505 0.1208 -0.0508 -0.2809 0.1022 -0.0918 -0.0181 -0.1048 0.1524 -0.0741 0.0513 210. (0.00008) RY (11) C 4 s( 3.86%)p 7.78( 30.06%)d17.10( 66.07%) 211. (0.00005) RY (12) C 4 s( 7.35%)p 6.94( 51.03%)d 5.66( 41.61%) 212. (0.00004) RY (13) C 4 s( 23.06%)p 0.61( 14.10%)d 2.73( 62.85%) 213. (0.00003) RY (14) C 4 s( 2.98%)p18.92( 56.32%)d13.68( 40.71%) 214. (0.00002) RY (15) C 4 s( 4.39%)p 8.15( 35.78%)d13.62( 59.83%) 215. (0.00002) RY (16) C 4 s( 14.75%)p 2.09( 30.83%)d 3.69( 54.42%) 216. (0.00001) RY (17) C 4 s( 11.48%)p 4.09( 46.94%)d 3.62( 41.58%) 217. (0.00001) RY (18) C 4 s( 31.58%)p 1.25( 39.58%)d 0.91( 28.84%) 218. (0.00000) RY (19) C 4 s( 0.66%)p 5.64( 3.74%)d99.99( 95.60%) 219. (0.00000) RY (20) C 4 s( 34.90%)p 0.35( 12.32%)d 1.51( 52.78%) 220. (0.00000) RY (21) C 4 s( 28.24%)p 0.36( 10.17%)d 2.18( 61.59%) 221. (0.00000) RY (22) C 4 s( 0.47%)p99.99( 92.79%)d14.33( 6.74%) 222. (0.00556) RY ( 1) C 5 s( 0.21%)p99.99( 94.06%)d27.05( 5.73%) 0.0000 0.0332 0.0266 -0.0175 -0.0110 0.3671 -0.0408 0.0287 -0.0204 0.6815 0.0019 0.0098 0.0174 -0.5809 -0.0194 -0.0155 0.0150 -0.1546 -0.0017 0.0733 0.0184 0.0943 0.0064 0.1228 0.0210 -0.0544 223. (0.00234) RY ( 2) C 5 s( 0.35%)p99.99( 92.93%)d19.25( 6.72%) 0.0000 0.0050 0.0587 0.0048 0.0297 0.8478 -0.1271 0.0292 -0.0126 -0.4340 0.0270 -0.0066 0.0055 0.0487 -0.0297 0.0075 0.0175 0.1246 -0.0500 -0.0988 0.0296 0.0769 0.0366 0.1742 0.0144 -0.0206 224. (0.00105) RY ( 3) C 5 s( 0.29%)p99.99( 83.75%)d55.52( 15.96%) 0.0000 -0.0002 0.0529 0.0090 -0.0006 -0.2128 0.0048 -0.0027 0.0061 -0.4768 -0.1505 -0.0046 0.0065 -0.7083 -0.2011 -0.0075 -0.0380 0.0109 -0.1198 -0.0331 -0.1110 -0.0508 0.0674 -0.0223 0.3302 0.1168 225. (0.00055) RY ( 4) C 5 s( 3.84%)p 0.77( 2.97%)d24.24( 93.18%) 0.0000 -0.0028 0.1957 0.0123 0.0003 -0.0414 0.0678 0.0581 0.0058 0.0216 -0.0281 0.0126 0.0085 0.0165 -0.1331 0.0226 -0.4351 0.1559 -0.6540 0.2900 0.2449 -0.0872 -0.2413 0.1802 -0.2192 0.0005 226. (0.00046) RY ( 5) C 5 s( 6.06%)p 2.84( 17.24%)d12.65( 76.69%) 0.0000 -0.0114 0.2458 -0.0099 0.0044 -0.0584 0.2280 0.0592 0.0086 -0.1048 0.2331 -0.0066 -0.0072 -0.0195 -0.2181 -0.0070 -0.4156 -0.2564 0.3081 0.0376 0.1067 0.1212 0.5515 0.1758 -0.2127 -0.1606 227. (0.00033) RY ( 6) C 5 s( 1.12%)p51.54( 57.95%)d36.39( 40.92%) 0.0000 -0.0017 0.1057 0.0080 -0.0120 -0.0044 -0.6144 -0.3141 0.0082 -0.0427 0.2738 0.1189 -0.0016 -0.0171 -0.1057 -0.0273 -0.3767 -0.1463 0.2614 0.1385 -0.1408 -0.0691 -0.3358 -0.1436 0.0190 0.0039 228. (0.00019) RY ( 7) C 5 s( 70.09%)p 0.13( 8.77%)d 0.30( 21.14%) 0.0000 0.0128 0.8369 0.0189 -0.0026 -0.0008 0.1336 -0.0241 -0.0130 0.0717 0.1215 0.1121 0.0088 0.0832 -0.1661 -0.0448 0.3567 0.0675 0.0523 -0.0125 0.0708 0.0074 -0.1357 -0.1305 0.1691 0.0874 229. (0.00015) RY ( 8) C 5 s( 1.81%)p 2.32( 4.20%)d51.89( 93.99%) 0.0000 -0.0339 0.1067 -0.0747 0.0008 0.0411 0.0494 0.0848 0.0034 0.0401 0.0731 0.1109 -0.0008 -0.0770 -0.0698 -0.0252 0.0376 0.1612 -0.1218 -0.1665 -0.6950 -0.4081 0.0840 -0.0626 -0.4184 -0.1853 230. (0.00011) RY ( 9) C 5 s( 0.33%)p99.99( 43.69%)d99.99( 55.98%) 0.0000 0.0035 0.0555 0.0138 -0.0232 0.0240 0.2087 0.5959 0.0060 0.0008 -0.0965 -0.1616 -0.0009 0.0164 -0.0050 0.0374 -0.3383 -0.0495 0.2686 -0.2503 -0.1566 0.1307 -0.5048 -0.0064 0.1066 -0.0162 231. (0.00006) RY (10) C 5 s( 0.22%)p85.89( 19.15%)d99.99( 80.63%) 232. (0.00004) RY (11) C 5 s( 10.71%)p 7.15( 76.60%)d 1.18( 12.69%) 233. (0.00002) RY (12) C 5 s( 1.57%)p33.89( 53.21%)d28.80( 45.22%) 234. (0.00002) RY (13) C 5 s( 2.67%)p32.66( 87.31%)d 3.75( 10.02%) 235. (0.00001) RY (14) C 5 s( 0.84%)p41.85( 35.07%)d76.48( 64.09%) 236. (0.00001) RY (15) C 5 s( 2.83%)p24.10( 68.19%)d10.24( 28.98%) 237. (0.00000) RY (16) C 5 s( 0.64%)p62.21( 39.79%)d93.14( 59.57%) 238. (0.00000) RY (17) C 5 s( 43.60%)p 0.08( 3.60%)d 1.21( 52.80%) 239. (0.00000) RY (18) C 5 s( 11.61%)p 0.84( 9.78%)d 6.77( 78.61%) 240. (0.00000) RY (19) C 5 s( 1.45%)p57.59( 83.28%)d10.56( 15.28%) 241. (0.00000) RY (20) C 5 s( 39.40%)p 0.23( 9.01%)d 1.31( 51.59%) 242. (0.00000) RY (21) C 5 s( 0.62%)p15.45( 9.53%)d99.99( 89.85%) 243. (0.00599) RY ( 1) C 6 s( 1.86%)p47.87( 89.13%)d 4.84( 9.01%) 0.0000 -0.0108 0.1338 0.0233 0.0078 0.0179 0.9308 0.0047 -0.0034 0.0002 -0.0229 0.0002 0.0033 -0.0067 -0.1547 0.0107 -0.0071 0.0168 0.0529 0.0412 -0.0464 0.0352 0.1858 -0.0508 0.2040 0.0525 -0.0200 244. (0.00193) RY ( 2) C 6 s( 0.11%)p99.99( 89.65%)d91.55( 10.24%) 0.0000 0.0006 0.0319 -0.0062 0.0077 -0.0026 0.0402 -0.0578 0.0268 0.0091 -0.8192 0.1558 -0.1024 -0.0073 0.4166 -0.0805 0.0694 -0.1386 0.2415 0.0740 -0.1008 0.0502 -0.0372 0.0203 -0.0153 -0.0303 0.0610 245. (0.00145) RY ( 3) C 6 s( 4.71%)p17.78( 83.73%)d 2.46( 11.56%) 0.0000 0.0038 0.2079 -0.0554 0.0280 -0.0058 -0.1874 -0.0523 0.0331 -0.0082 -0.3983 0.0181 0.0597 -0.0070 -0.7932 0.0758 0.0257 -0.0416 0.1623 -0.1252 0.2276 0.0837 0.0400 -0.0517 0.0282 0.0636 -0.0629 246. (0.00056) RY ( 4) C 6 s( 0.50%)p 3.07( 1.54%)d99.99( 97.96%) 0.0000 0.0014 0.0598 0.0381 -0.0011 0.0010 0.0140 0.0364 0.0224 0.0046 -0.0139 -0.0808 0.0684 0.0096 -0.0291 -0.0116 -0.0299 -0.0722 0.0600 0.3092 -0.0056 -0.3296 -0.0330 0.4315 -0.2026 0.7332 -0.0239 247. (0.00041) RY ( 5) C 6 s( 0.88%)p44.99( 39.70%)d67.35( 59.42%) 0.0000 -0.0010 0.0082 0.0934 0.0048 -0.0018 0.0883 0.2360 0.1816 0.0139 -0.2208 -0.1974 -0.3724 -0.0080 0.0535 0.0412 0.2632 0.2181 -0.5381 -0.0398 0.3914 -0.1698 -0.0588 -0.1451 -0.1535 0.0421 -0.1539 248. (0.00037) RY ( 6) C 6 s( 11.24%)p 1.79( 20.15%)d 6.10( 68.61%) 0.0000 0.0022 0.3050 0.1387 0.0128 -0.0012 0.1093 0.2464 0.2195 -0.0066 0.0889 0.0678 0.1635 0.0024 -0.0508 -0.1566 -0.1196 -0.1011 0.1547 0.1430 -0.0055 -0.1028 -0.3903 -0.3948 -0.4770 -0.1059 0.2721 249. (0.00022) RY ( 7) C 6 s( 10.57%)p 2.52( 26.61%)d 5.94( 62.82%) 0.0000 0.0056 0.3216 -0.0304 -0.0366 -0.0024 0.0146 -0.3079 -0.0968 -0.0034 0.1197 0.1648 -0.1700 -0.0053 0.1912 0.2293 -0.0467 -0.3739 -0.1329 -0.4724 0.0972 0.1358 0.1231 -0.1977 -0.2016 0.3430 0.0846 250. (0.00017) RY ( 8) C 6 s( 21.46%)p 1.65( 35.36%)d 2.01( 43.19%) 0.0000 -0.0164 0.4053 0.1785 -0.1349 0.0071 -0.0505 -0.5741 -0.1087 0.0030 0.0190 0.0191 -0.0093 0.0031 0.0263 0.0744 0.0499 0.1166 -0.0627 0.2381 -0.0183 -0.4359 -0.2148 -0.0810 0.2162 -0.1901 -0.1782 251. (0.00015) RY ( 9) C 6 s( 14.88%)p 1.79( 26.58%)d 3.93( 58.54%) 0.0000 -0.0141 -0.1409 0.3588 -0.0067 0.0032 -0.0360 0.1828 0.4623 -0.0030 0.0054 0.0340 -0.0327 -0.0057 -0.0282 0.0629 -0.1012 -0.3144 0.0678 -0.3508 -0.2498 -0.2713 -0.1487 -0.0408 0.3420 0.0633 -0.2795 252. (0.00006) RY (10) C 6 s( 1.77%)p39.97( 70.89%)d15.41( 27.33%) 253. (0.00005) RY (11) C 6 s( 29.03%)p 1.26( 36.44%)d 1.19( 34.53%) 254. (0.00003) RY (12) C 6 s( 16.20%)p 3.09( 50.10%)d 2.08( 33.70%) 255. (0.00002) RY (13) C 6 s( 23.62%)p 1.75( 41.30%)d 1.49( 35.08%) 256. (0.00001) RY (14) C 6 s( 14.06%)p 1.91( 26.84%)d 4.20( 59.10%) 257. (0.00001) RY (15) C 6 s( 3.72%)p 8.27( 30.75%)d17.62( 65.53%) 258. (0.00001) RY (16) C 6 s( 26.05%)p 1.61( 41.94%)d 1.23( 32.02%) 259. (0.00000) RY (17) C 6 s( 34.70%)p 1.45( 50.42%)d 0.43( 14.88%) 260. (0.00000) RY (18) C 6 s( 68.28%)p 0.07( 4.68%)d 0.40( 27.04%) 261. (0.00000) RY (19) C 6 s( 12.28%)p 0.82( 10.08%)d 6.32( 77.64%) 262. (0.00000) RY (20) C 6 s( 2.73%)p 7.31( 19.93%)d28.37( 77.34%) 263. (0.00000) RY (21) C 6 s( 1.04%)p16.33( 17.04%)d78.51( 81.92%) 264. (0.00000) RY (22) C 6 s( 0.43%)p99.99( 87.27%)d28.82( 12.30%) 265. (0.00552) RY ( 1) C 7 s( 0.27%)p99.99( 93.56%)d23.30( 6.18%) 0.0000 0.0326 0.0360 -0.0171 -0.0143 0.5945 -0.0377 0.0255 0.0204 -0.6699 0.0005 -0.0042 -0.0130 0.3610 0.0122 -0.0029 0.0093 0.1804 0.0036 -0.1402 0.0116 0.0298 0.0164 0.0900 0.0033 0.0067 266. (0.00199) RY ( 2) C 7 s( 0.59%)p99.99( 93.11%)d10.62( 6.29%) 0.0000 0.0038 0.0763 0.0091 0.0240 0.7107 -0.1397 0.0074 0.0132 0.3677 -0.0685 0.0004 -0.0127 -0.5141 0.0372 0.0047 -0.0369 -0.0822 -0.0272 0.0238 0.0449 0.1272 0.0110 0.1699 0.0210 -0.0770 267. (0.00098) RY ( 3) C 7 s( 0.02%)p99.99( 82.43%)d99.99( 17.55%) 0.0000 0.0006 0.0128 0.0067 -0.0015 -0.1871 -0.0238 -0.0048 0.0062 -0.5553 -0.1151 -0.0028 0.0096 -0.6502 -0.2101 -0.0024 -0.1114 -0.1038 -0.0551 -0.0450 0.1147 0.0210 -0.2535 -0.0872 -0.2485 -0.0069 268. (0.00053) RY ( 4) C 7 s( 2.58%)p 1.87( 4.83%)d35.86( 92.59%) 0.0000 -0.0020 0.1607 0.0015 -0.0026 -0.0783 0.1017 0.0637 -0.0073 -0.0574 -0.1330 0.0155 -0.0050 -0.0739 0.0292 0.0095 -0.3461 0.2741 -0.6537 0.0857 -0.0003 0.0176 0.0913 -0.0371 0.5101 -0.1614 269. (0.00043) RY ( 5) C 7 s( 3.00%)p 5.03( 15.09%)d27.31( 81.91%) 0.0000 -0.0103 0.1728 -0.0042 0.0065 -0.0678 0.2944 0.0885 -0.0064 0.0289 -0.1881 -0.0077 0.0080 -0.1006 0.0701 -0.0185 0.6329 0.1566 -0.3453 -0.3149 0.0278 0.0289 0.2573 0.1845 -0.2712 0.0167 270. (0.00031) RY ( 6) C 7 s( 1.16%)p49.03( 56.69%)d36.46( 42.15%) 0.0000 -0.0027 0.1074 -0.0043 -0.0123 -0.0363 -0.5062 -0.2823 -0.0083 -0.0133 -0.3073 -0.1078 0.0114 -0.0131 0.3214 0.1399 0.3025 0.0850 -0.0828 -0.0508 -0.3070 -0.1540 -0.3699 -0.1546 0.1517 0.1079 271. (0.00017) RY ( 7) C 7 s( 64.08%)p 0.26( 16.41%)d 0.30( 19.51%) 0.0000 0.0105 0.8004 0.0038 -0.0071 -0.0120 0.2361 0.1717 0.0121 -0.0019 -0.2298 -0.0812 -0.0043 0.0377 0.1299 0.0297 -0.0890 -0.0412 0.3556 0.1262 0.1178 0.0029 -0.0662 -0.1209 0.0453 0.0901 272. (0.00014) RY ( 8) C 7 s( 0.74%)p22.58( 16.62%)d99.99( 82.64%) 0.0000 0.0307 -0.0503 0.0623 0.0059 -0.0474 -0.0608 -0.3744 0.0061 0.0375 0.0945 -0.0459 -0.0071 -0.0355 0.0367 0.0703 0.1267 0.2927 0.1000 -0.0904 0.7234 0.2908 -0.0144 -0.1243 0.2082 0.1991 273. (0.00008) RY ( 9) C 7 s( 0.39%)p95.12( 37.18%)d99.99( 62.43%) 274. (0.00006) RY (10) C 7 s( 0.61%)p30.59( 18.69%)d99.99( 80.70%) 275. (0.00004) RY (11) C 7 s( 13.29%)p 4.24( 56.39%)d 2.28( 30.32%) 276. (0.00003) RY (12) C 7 s( 1.81%)p33.10( 60.03%)d21.03( 38.15%) 277. (0.00001) RY (13) C 7 s( 6.42%)p11.71( 75.22%)d 2.86( 18.36%) 278. (0.00001) RY (14) C 7 s( 3.10%)p20.09( 62.22%)d11.20( 34.68%) 279. (0.00000) RY (15) C 7 s( 2.29%)p20.34( 46.51%)d22.40( 51.21%) 280. (0.00000) RY (16) C 7 s( 13.62%)p 2.54( 34.64%)d 3.80( 51.73%) 281. (0.00000) RY (17) C 7 s( 3.94%)p22.00( 86.61%)d 2.40( 9.45%) 282. (0.00000) RY (18) C 7 s( 5.09%)p 1.64( 8.33%)d17.01( 86.59%) 283. (0.00000) RY (19) C 7 s( 15.44%)p 0.71( 10.96%)d 4.77( 73.60%) 284. (0.00000) RY (20) C 7 s( 59.84%)p 0.27( 15.99%)d 0.40( 24.17%) 285. (0.00000) RY (21) C 7 s( 1.99%)p 4.32( 8.58%)d44.98( 89.43%) 286. (0.00119) RY ( 1) H 8 s( 97.53%)p 0.03( 2.47%) 0.0052 0.9874 -0.0165 0.0986 -0.1157 0.0392 287. (0.00028) RY ( 2) H 8 s( 67.24%)p 0.49( 32.76%) -0.0131 0.0998 0.8138 -0.3666 0.3208 -0.3005 288. (0.00017) RY ( 3) H 8 s( 0.78%)p99.99( 99.22%) -0.0015 0.0335 0.0817 0.0823 0.6099 0.7832 289. (0.00004) RY ( 4) H 8 s( 1.18%)p83.65( 98.82%) 290. (0.00003) RY ( 5) H 8 s( 33.33%)p 2.00( 66.67%) 291. (0.00318) RY ( 1) C 9 s( 0.00%)p 1.00( 96.80%)d 0.03( 3.20%) 0.0000 0.0008 0.0046 -0.0036 0.0001 0.0006 -0.1223 0.0054 0.0007 -0.0117 0.7880 -0.0389 0.0020 0.0083 -0.5746 0.0158 0.0012 0.0840 -0.0778 -0.0411 0.0733 -0.0161 0.0173 0.0145 0.0401 0.0862 0.0443 292. (0.00094) RY ( 2) C 9 s( 0.05%)p99.99( 51.37%)d99.99( 48.58%) 0.0000 -0.0019 0.0097 0.0008 0.0205 -0.0014 -0.1800 -0.0286 0.0073 0.0083 -0.4065 -0.1311 -0.0161 0.0110 -0.5063 -0.2026 -0.0142 -0.3860 -0.0262 -0.4816 0.0072 -0.0136 -0.1747 -0.1450 -0.0034 0.2270 0.0277 293. (0.00041) RY ( 3) C 9 s( 3.12%)p18.08( 56.50%)d12.93( 40.38%) 0.0000 -0.0049 0.1538 -0.0115 0.0861 -0.0305 -0.5823 -0.3435 0.2556 0.0054 -0.0206 0.0641 0.0127 0.0099 0.1227 0.1378 0.0526 0.0535 0.0260 0.2226 0.1123 0.1790 0.1220 -0.3960 -0.2006 0.2647 0.1552 294. (0.00015) RY ( 4) C 9 s( 2.39%)p 6.79( 16.26%)d33.97( 81.35%) 0.0000 -0.0054 0.1479 -0.0449 -0.0055 0.0030 -0.2549 0.1169 -0.1216 0.0023 -0.0674 0.2139 0.0240 -0.0001 0.0386 -0.1184 -0.0526 0.5326 0.3805 -0.3085 -0.2326 0.0049 -0.0121 0.3091 0.1316 0.2559 0.2392 295. (0.00014) RY ( 5) C 9 s( 5.29%)p 7.85( 41.53%)d10.05( 53.17%) 0.0000 -0.0105 0.2172 -0.0737 -0.0140 0.0037 -0.5030 0.2791 -0.2651 0.0102 -0.0137 -0.0689 -0.0411 0.0045 0.0544 0.0378 -0.0547 -0.2670 -0.1618 0.0450 0.1030 0.3902 0.1782 0.3631 0.1346 -0.2447 -0.1665 296. (0.00005) RY ( 6) C 9 s( 35.78%)p 1.15( 41.11%)d 0.65( 23.11%) 297. (0.00004) RY ( 7) C 9 s( 26.54%)p 1.48( 39.36%)d 1.28( 34.10%) 298. (0.00004) RY ( 8) C 9 s( 0.35%)p12.11( 4.24%)d99.99( 95.41%) 299. (0.00002) RY ( 9) C 9 s( 22.54%)p 1.46( 33.00%)d 1.97( 44.46%) 300. (0.00001) RY (10) C 9 s( 4.07%)p17.91( 72.88%)d 5.66( 23.05%) 301. (0.00000) RY (11) C 9 s( 37.24%)p 0.90( 33.37%)d 0.79( 29.39%) 302. (0.00000) RY (12) C 9 s( 23.55%)p 2.62( 61.73%)d 0.63( 14.72%) 303. (0.00000) RY (13) C 9 s( 41.26%)p 0.73( 30.13%)d 0.69( 28.61%) 304. (0.00000) RY (14) C 9 s( 0.08%)p99.99( 8.62%)d99.99( 91.30%) 305. (0.00000) RY (15) C 9 s( 41.45%)p 0.55( 22.81%)d 0.86( 35.74%) 306. (0.00000) RY (16) C 9 s( 8.69%)p 6.46( 56.14%)d 4.05( 35.17%) 307. (0.00000) RY (17) C 9 s( 0.04%)p99.99( 76.35%)d99.99( 23.61%) 308. (0.00000) RY (18) C 9 s( 30.64%)p 0.46( 14.15%)d 1.80( 55.20%) 309. (0.00000) RY (19) C 9 s( 6.23%)p 9.65( 60.11%)d 5.40( 33.66%) 310. (0.00000) RY (20) C 9 s( 1.72%)p 8.20( 14.13%)d48.87( 84.15%) 311. (0.00000) RY (21) C 9 s( 8.92%)p 7.28( 64.91%)d 2.94( 26.17%) 312. (0.00000) RY (22) C 9 s( 0.06%)p79.17( 4.83%)d99.99( 95.11%) 313. (0.00067) RY ( 1) H 10 s( 97.33%)p 0.03( 2.67%) 0.0037 0.9866 0.0032 0.1422 0.0678 -0.0432 314. (0.00007) RY ( 2) H 10 s( 54.79%)p 0.83( 45.21%) 315. (0.00005) RY ( 3) H 10 s( 7.12%)p13.04( 92.88%) 316. (0.00004) RY ( 4) H 10 s( 14.22%)p 6.03( 85.78%) 317. (0.00002) RY ( 5) H 10 s( 26.60%)p 2.76( 73.40%) 318. (0.00071) RY ( 1) H 11 s( 97.88%)p 0.02( 2.12%) 0.0029 0.9893 0.0058 0.1455 0.0025 0.0000 319. (0.00009) RY ( 2) H 11 s( 42.23%)p 1.37( 57.77%) 320. (0.00005) RY ( 3) H 11 s( 6.76%)p13.80( 93.24%) 321. (0.00004) RY ( 4) H 11 s( 17.43%)p 4.74( 82.57%) 322. (0.00002) RY ( 5) H 11 s( 35.76%)p 1.80( 64.24%) 323. (0.00082) RY ( 1) H 12 s( 97.16%)p 0.03( 2.84%) 0.0020 0.9856 0.0111 0.1637 0.0397 -0.0027 324. (0.00011) RY ( 2) H 12 s( 42.21%)p 1.37( 57.79%) 0.0024 -0.1366 0.6352 0.7500 0.1181 -0.0377 325. (0.00005) RY ( 3) H 12 s( 0.05%)p99.99( 99.95%) 326. (0.00005) RY ( 4) H 12 s( 0.59%)p99.99( 99.41%) 327. (0.00001) RY ( 5) H 12 s( 60.05%)p 0.67( 39.95%) 328. (0.00136) RY ( 1) H 13 s( 98.07%)p 0.02( 1.93%) 0.0050 0.9902 -0.0124 0.0699 0.0909 -0.0782 329. (0.00028) RY ( 2) H 13 s( 70.50%)p 0.42( 29.50%) -0.0128 0.0861 0.8351 -0.2305 -0.3992 0.2873 330. (0.00018) RY ( 3) H 13 s( 0.29%)p99.99( 99.71%) 0.0011 -0.0021 0.0534 0.1582 0.5890 0.7907 331. (0.00004) RY ( 4) H 13 s( 0.25%)p99.99( 99.75%) 332. (0.00003) RY ( 5) H 13 s( 30.96%)p 2.23( 69.04%) 333. (0.00274) RY ( 1) C 14 s( 1.91%)p49.63( 94.97%)d 1.63( 3.12%) 0.0000 0.0028 0.1348 0.0309 -0.0005 -0.0083 0.8486 -0.0466 -0.0010 -0.0139 0.2543 -0.0140 -0.0001 0.0090 -0.4025 0.0096 0.0080 0.0128 -0.0839 -0.0298 0.0162 -0.0101 -0.0793 -0.0590 -0.0905 0.0684 0.0103 334. (0.00105) RY ( 2) C 14 s( 4.57%)p13.17( 60.15%)d 7.72( 35.28%) 0.0000 -0.0025 0.2132 -0.0119 0.0092 0.0007 0.2445 0.0652 0.0121 -0.0120 0.1424 0.1323 -0.0478 -0.0065 0.6726 0.2106 0.0178 -0.1086 -0.0097 -0.2117 -0.1447 0.2778 -0.0766 -0.2931 0.0105 -0.3236 0.0370 335. (0.00058) RY ( 3) C 14 s( 26.35%)p 2.55( 67.24%)d 0.24( 6.41%) 0.0000 -0.0123 0.5115 -0.0410 0.0102 0.0161 0.2039 -0.0016 -0.0266 -0.0108 -0.7829 -0.0160 -0.0009 0.0133 0.1239 -0.0267 -0.0164 0.0421 -0.0191 0.1436 0.0482 -0.0269 -0.0492 0.1341 -0.0658 0.1124 -0.0304 336. (0.00027) RY ( 4) C 14 s( 11.90%)p 3.30( 39.27%)d 4.10( 48.83%) 0.0000 -0.0038 0.3413 0.0180 -0.0469 -0.0138 -0.1439 -0.2727 -0.1393 0.0184 0.1296 0.3908 -0.1818 -0.0149 -0.1362 -0.2237 -0.0795 -0.4762 -0.2060 0.1012 -0.0082 -0.2674 0.1373 -0.0334 -0.0337 -0.2865 -0.1846 337. (0.00016) RY ( 5) C 14 s( 4.33%)p 3.12( 13.51%)d18.97( 82.16%) 0.0000 0.0013 0.1761 -0.1068 0.0298 0.0062 -0.0974 0.2885 -0.0082 0.0052 -0.0659 0.0974 -0.0144 -0.0065 -0.1514 -0.0721 0.0021 -0.1644 0.0165 -0.2865 0.1778 -0.1098 0.0898 -0.5794 0.3374 0.3702 0.2719 338. (0.00009) RY ( 6) C 14 s( 19.07%)p 1.60( 30.57%)d 2.64( 50.36%) 339. (0.00007) RY ( 7) C 14 s( 32.69%)p 0.80( 26.25%)d 1.26( 41.06%) 340. (0.00006) RY ( 8) C 14 s( 1.44%)p31.23( 45.07%)d37.07( 53.49%) 341. (0.00004) RY ( 9) C 14 s( 1.42%)p33.05( 46.92%)d36.39( 51.66%) 342. (0.00003) RY (10) C 14 s( 24.42%)p 1.39( 33.93%)d 1.71( 41.65%) 343. (0.00001) RY (11) C 14 s( 3.54%)p13.46( 47.71%)d13.76( 48.75%) 344. (0.00001) RY (12) C 14 s( 25.20%)p 2.16( 54.41%)d 0.81( 20.40%) 345. (0.00001) RY (13) C 14 s( 22.06%)p 2.16( 47.69%)d 1.37( 30.26%) 346. (0.00000) RY (14) C 14 s( 5.66%)p 8.71( 49.32%)d 7.95( 45.02%) 347. (0.00000) RY (15) C 14 s( 13.68%)p 2.40( 32.83%)d 3.91( 53.48%) 348. (0.00000) RY (16) C 14 s( 35.50%)p 1.03( 36.45%)d 0.79( 28.06%) 349. (0.00000) RY (17) C 14 s( 11.55%)p 5.62( 64.95%)d 2.04( 23.50%) 350. (0.00000) RY (18) C 14 s( 34.01%)p 1.38( 47.09%)d 0.56( 18.89%) 351. (0.00000) RY (19) C 14 s( 1.42%)p19.83( 28.13%)d49.67( 70.45%) 352. (0.00000) RY (20) C 14 s( 0.20%)p66.32( 13.57%)d99.99( 86.22%) 353. (0.00000) RY (21) C 14 s( 16.90%)p 0.93( 15.69%)d 3.99( 67.41%) 354. (0.00000) RY (22) C 14 s( 2.19%)p 2.14( 4.69%)d42.51( 93.12%) 355. (0.00088) RY ( 1) H 15 s( 98.28%)p 0.02( 1.72%) 0.0023 0.9913 0.0034 -0.0658 0.1109 -0.0248 356. (0.00009) RY ( 2) H 15 s( 70.51%)p 0.42( 29.49%) 357. (0.00007) RY ( 3) H 15 s( 1.23%)p80.29( 98.77%) 358. (0.00004) RY ( 4) H 15 s( 15.62%)p 5.40( 84.38%) 359. (0.00003) RY ( 5) H 15 s( 14.42%)p 5.93( 85.58%) 360. (0.00097) RY ( 1) H 16 s( 98.87%)p 0.01( 1.13%) 0.0030 0.9943 0.0010 -0.0582 0.0890 -0.0055 361. (0.00009) RY ( 2) H 16 s( 75.34%)p 0.33( 24.66%) 362. (0.00007) RY ( 3) H 16 s( 6.87%)p13.56( 93.13%) 363. (0.00004) RY ( 4) H 16 s( 15.23%)p 5.56( 84.77%) 364. (0.00003) RY ( 5) H 16 s( 3.75%)p25.69( 96.25%) 365. (0.00086) RY ( 1) H 17 s( 97.63%)p 0.02( 2.37%) 0.0032 0.9881 0.0021 -0.0524 0.1344 -0.0541 366. (0.00009) RY ( 2) H 17 s( 67.90%)p 0.47( 32.10%) 367. (0.00005) RY ( 3) H 17 s( 2.22%)p43.96( 97.78%) 368. (0.00004) RY ( 4) H 17 s( 13.35%)p 6.49( 86.65%) 369. (0.00002) RY ( 5) H 17 s( 18.95%)p 4.28( 81.05%) 370. (0.00715) RY ( 1) N 18 s( 14.11%)p 5.83( 82.28%)d 0.26( 3.61%) 0.0000 0.0058 0.3734 -0.0404 0.0032 0.0000 -0.5002 -0.0024 0.0025 0.0008 -0.0481 0.0232 0.0025 -0.0434 0.7532 -0.0171 0.0133 -0.0413 -0.0041 -0.0775 -0.0215 0.0010 -0.0056 -0.0700 -0.0728 -0.0391 0.1271 371. (0.00281) RY ( 2) N 18 s( 0.16%)p99.99( 96.75%)d19.95( 3.09%) 0.0000 0.0048 -0.0230 0.0316 -0.0011 -0.0054 -0.3975 0.0253 0.0008 0.0002 0.8734 -0.0230 0.0179 -0.0030 -0.2075 0.0449 -0.0122 -0.1103 -0.1040 -0.0129 0.0635 -0.0424 0.0122 -0.0062 -0.0123 -0.0269 0.0299 372. (0.00098) RY ( 3) N 18 s( 9.73%)p 6.83( 66.46%)d 2.45( 23.80%) 0.0000 0.0054 0.3117 -0.0009 -0.0114 0.0089 0.6698 -0.0247 0.0484 0.0022 0.3540 0.0577 0.0288 0.0027 0.2761 -0.0369 0.0767 -0.2432 -0.1120 -0.2648 -0.1941 -0.0571 0.0023 -0.1474 0.0565 0.1519 -0.0854 373. (0.00052) RY ( 4) N 18 s( 5.95%)p11.00( 65.38%)d 4.82( 28.67%) 0.0000 -0.0144 0.2181 -0.1075 -0.0106 -0.0179 -0.0193 -0.5286 0.0469 -0.0090 -0.0545 0.0036 0.0049 -0.0060 -0.0968 0.5967 0.0549 -0.1568 -0.0183 -0.0518 -0.1029 -0.0700 -0.0056 0.4716 -0.0886 -0.0998 -0.0584 374. (0.00037) RY ( 5) N 18 s( 10.28%)p 8.03( 82.55%)d 0.70( 7.18%) 0.0000 0.0054 0.3135 0.0625 -0.0226 0.0113 0.0526 0.6766 0.1717 0.0017 -0.0017 -0.0761 -0.0007 -0.0070 -0.0778 0.5646 0.0682 0.2195 0.0374 0.1371 -0.0134 0.0190 0.0178 -0.0331 -0.0177 0.0326 -0.0081 375. (0.00024) RY ( 6) N 18 s( 38.91%)p 0.82( 32.09%)d 0.75( 28.99%) 0.0000 0.0005 0.6232 0.0265 -0.0020 -0.0090 0.0262 0.0561 -0.0052 0.0112 -0.0403 0.1554 -0.0172 -0.0331 -0.3475 -0.4110 0.0044 -0.0095 0.0280 -0.0059 0.0271 0.1883 -0.0197 0.1681 -0.0592 -0.4456 0.1487 376. (0.00017) RY ( 7) N 18 s( 1.42%)p20.00( 28.35%)d49.56( 70.24%) 0.0000 0.0166 0.0918 0.0731 0.0112 -0.0044 -0.2695 0.0205 0.1795 0.0016 -0.2307 0.2165 -0.0262 0.0012 -0.2620 0.0448 0.0824 -0.5687 -0.1687 0.0677 -0.2368 0.1905 -0.1979 -0.3400 0.0792 0.2664 -0.1463 377. (0.00015) RY ( 8) N 18 s( 13.96%)p 1.96( 27.32%)d 4.21( 58.72%) 0.0000 0.0192 0.3664 0.0700 0.0105 -0.0111 -0.1076 -0.3580 0.0044 -0.0078 -0.0689 -0.2664 -0.0300 -0.0019 -0.2374 0.0070 -0.0159 0.4510 -0.1601 -0.1841 0.1403 -0.1585 0.0770 -0.4247 0.0926 0.2760 -0.0918 378. (0.00009) RY ( 9) N 18 s( 1.83%)p15.18( 27.71%)d38.60( 70.46%) 379. (0.00008) RY (10) N 18 s( 3.63%)p14.97( 54.37%)d11.56( 42.00%) 380. (0.00004) RY (11) N 18 s( 2.17%)p29.20( 63.46%)d15.81( 34.37%) 381. (0.00003) RY (12) N 18 s( 9.69%)p 1.28( 12.45%)d 8.03( 77.85%) 382. (0.00002) RY (13) N 18 s( 17.03%)p 0.71( 12.15%)d 4.16( 70.82%) 383. (0.00001) RY (14) N 18 s( 21.38%)p 1.58( 33.73%)d 2.10( 44.90%) 384. (0.00001) RY (15) N 18 s( 12.12%)p 2.26( 27.41%)d 4.99( 60.47%) 385. (0.00001) RY (16) N 18 s( 28.90%)p 1.01( 29.19%)d 1.45( 41.91%) 386. (0.00000) RY (17) N 18 s( 1.69%)p13.06( 22.04%)d45.19( 76.27%) 387. (0.00000) RY (18) N 18 s( 8.58%)p 6.20( 53.19%)d 4.46( 38.24%) 388. (0.00000) RY (19) N 18 s( 47.25%)p 0.11( 4.98%)d 1.01( 47.77%) 389. (0.00000) RY (20) N 18 s( 41.58%)p 0.13( 5.26%)d 1.28( 53.16%) 390. (0.00000) RY (21) N 18 s( 2.61%)p26.03( 67.94%)d11.28( 29.45%) 391. (0.00000) RY (22) N 18 s( 7.03%)p 0.85( 5.95%)d12.38( 87.02%) 392. (0.00638) RY ( 1) C 19 s( 11.21%)p 7.45( 83.49%)d 0.47( 5.30%) 0.0000 0.0255 0.3331 -0.0220 -0.0060 0.0228 0.6521 0.0021 0.0042 -0.0029 -0.0086 0.0070 -0.0100 0.0428 0.6354 -0.0208 0.0544 -0.0135 -0.0106 0.0060 -0.0910 0.0012 0.0014 -0.1401 -0.0354 0.1499 -0.0322 393. (0.00482) RY ( 2) C 19 s( 39.67%)p 1.10( 43.76%)d 0.42( 16.57%) 0.0000 0.0011 0.6208 -0.1062 -0.0084 -0.0117 0.1983 0.0703 0.0404 -0.0030 -0.0264 -0.0168 0.0019 0.0398 -0.6175 -0.0107 0.0873 -0.0377 -0.0191 0.0568 0.1277 -0.0055 -0.0034 -0.2356 0.0107 0.1068 -0.2780 394. (0.00186) RY ( 3) C 19 s( 26.85%)p 2.57( 69.08%)d 0.15( 4.06%) 0.0000 0.0107 0.5164 0.0327 -0.0266 0.0083 -0.6576 -0.1112 0.1654 0.0061 -0.2217 0.0323 -0.0653 0.0190 0.3809 -0.1261 0.0526 -0.0397 -0.0010 0.0355 0.1584 -0.0309 -0.0323 -0.0644 -0.0031 0.0737 0.0335 395. (0.00110) RY ( 4) C 19 s( 3.54%)p24.17( 85.48%)d 3.11( 10.99%) 0.0000 0.0012 0.1875 -0.0120 -0.0084 0.0024 -0.0919 -0.1927 0.0269 -0.0247 0.8890 0.0342 0.1116 0.0078 0.0558 -0.0255 -0.0022 0.2189 -0.0193 0.0631 0.1067 0.1335 0.1326 0.0627 -0.0135 -0.0561 0.0592 396. (0.00074) RY ( 5) C 19 s( 16.16%)p 1.08( 17.38%)d 4.11( 66.46%) 0.0000 -0.0010 0.1472 0.3738 0.0110 0.0084 -0.0015 0.1903 0.0648 -0.0164 -0.1768 -0.2027 0.1609 0.0115 -0.0440 0.1324 0.1234 0.7064 0.0857 -0.2600 -0.1626 0.2151 0.0245 0.0492 0.0143 -0.0520 0.1100 397. (0.00059) RY ( 6) C 19 s( 16.30%)p 1.73( 28.15%)d 3.41( 55.55%) 0.0000 -0.0029 0.1843 0.3564 0.0447 0.0155 0.0037 0.3861 0.2529 0.0089 0.2122 0.0701 -0.0377 0.0121 -0.0354 0.0933 0.0820 -0.5017 0.0047 -0.3856 -0.1938 -0.1481 0.0024 0.1998 0.0619 -0.1590 0.1629 398. (0.00031) RY ( 7) C 19 s( 28.07%)p 1.12( 31.45%)d 1.44( 40.48%) 0.0000 0.0043 -0.0213 0.5123 -0.1333 -0.0073 0.1468 -0.3434 0.3336 0.0007 -0.0560 0.0005 -0.0946 0.0011 -0.1487 0.1322 -0.1091 -0.0768 0.0272 0.4271 0.0508 -0.0115 -0.0570 -0.1223 -0.2392 0.0698 0.3644 399. (0.00014) RY ( 8) C 19 s( 7.96%)p 7.38( 58.74%)d 4.18( 33.29%) 0.0000 -0.0103 0.2108 0.1871 -0.0086 0.0074 0.1201 -0.2462 -0.5711 0.0009 -0.0804 -0.0716 -0.0732 0.0064 -0.1131 -0.3934 0.0404 -0.0727 0.0265 -0.0601 0.0930 0.0130 -0.1106 0.4359 0.1210 0.0163 0.3121 400. (0.00013) RY ( 9) C 19 s( 1.05%)p49.00( 51.63%)d44.91( 47.32%) 0.0000 0.0058 0.0200 0.0969 0.0266 -0.0019 -0.0818 -0.0550 -0.2117 -0.0055 0.0810 0.5186 -0.3002 0.0028 -0.0694 -0.2087 -0.2183 0.1741 0.0898 -0.2307 -0.3998 -0.1237 -0.1149 -0.3549 -0.2567 0.0360 0.0049 401. (0.00007) RY (10) C 19 s( 2.44%)p14.25( 34.79%)d25.71( 62.77%) 402. (0.00006) RY (11) C 19 s( 0.66%)p83.70( 55.09%)d67.22( 44.25%) 403. (0.00003) RY (12) C 19 s( 6.98%)p 8.83( 61.58%)d 4.51( 31.45%) 404. (0.00003) RY (13) C 19 s( 1.82%)p15.42( 28.14%)d38.38( 70.04%) 405. (0.00002) RY (14) C 19 s( 15.27%)p 1.38( 21.01%)d 4.17( 63.72%) 406. (0.00001) RY (15) C 19 s( 14.16%)p 1.52( 21.55%)d 4.54( 64.29%) 407. (0.00001) RY (16) C 19 s( 5.76%)p10.12( 58.28%)d 6.24( 35.96%) 408. (0.00001) RY (17) C 19 s( 25.85%)p 1.45( 37.42%)d 1.42( 36.73%) 409. (0.00000) RY (18) C 19 s( 20.39%)p 2.70( 55.14%)d 1.20( 24.47%) 410. (0.00000) RY (19) C 19 s( 30.11%)p 0.79( 23.90%)d 1.53( 45.99%) 411. (0.00000) RY (20) C 19 s( 24.86%)p 0.64( 15.98%)d 2.38( 59.16%) 412. (0.00000) RY (21) C 19 s( 0.53%)p 7.62( 4.08%)d99.99( 95.39%) 413. (0.00000) RY (22) C 19 s( 0.15%)p93.90( 14.46%)d99.99( 85.38%) 414. (0.00638) RY ( 1) C 20 s( 11.16%)p 7.48( 83.54%)d 0.47( 5.29%) 0.0000 0.0255 0.3324 -0.0217 -0.0060 -0.0228 -0.6520 -0.0020 -0.0041 -0.0030 -0.0108 0.0071 -0.0098 -0.0427 -0.6358 0.0204 -0.0545 0.0135 0.0104 0.0060 -0.0912 -0.0007 -0.0016 -0.1400 -0.0355 0.1498 -0.0319 415. (0.00482) RY ( 2) C 20 s( 39.70%)p 1.10( 43.73%)d 0.42( 16.57%) 0.0000 0.0011 0.6210 -0.1061 -0.0084 0.0117 -0.1990 -0.0703 -0.0404 -0.0032 -0.0246 -0.0169 0.0022 -0.0398 0.6170 0.0106 -0.0875 0.0379 0.0195 0.0568 0.1275 0.0055 0.0021 -0.2357 0.0107 0.1069 -0.2780 416. (0.00186) RY ( 3) C 20 s( 26.84%)p 2.57( 69.10%)d 0.15( 4.06%) 0.0000 0.0107 0.5163 0.0320 -0.0264 -0.0083 0.6575 0.1112 -0.1653 0.0061 -0.2231 0.0330 -0.0652 -0.0190 -0.3804 0.1258 -0.0527 0.0400 0.0015 0.0353 0.1584 0.0314 0.0325 -0.0646 -0.0031 0.0735 0.0330 417. (0.00110) RY ( 4) C 20 s( 3.55%)p24.07( 85.51%)d 3.08( 10.94%) 0.0000 0.0012 0.1880 -0.0112 -0.0085 -0.0024 0.0919 0.1932 -0.0270 -0.0247 0.8889 0.0341 0.1116 -0.0077 -0.0587 0.0252 0.0023 -0.2180 0.0201 0.0634 0.1064 -0.1334 -0.1325 0.0629 -0.0131 -0.0552 0.0599 418. (0.00074) RY ( 5) C 20 s( 16.22%)p 1.07( 17.43%)d 4.09( 66.35%) 0.0000 -0.0010 0.1477 0.3746 0.0106 -0.0085 0.0019 -0.1921 -0.0659 -0.0164 -0.1761 -0.2027 0.1612 -0.0115 0.0443 -0.1318 -0.1231 -0.7061 -0.0863 -0.2583 -0.1625 -0.2149 -0.0240 0.0504 0.0143 -0.0509 0.1106 419. (0.00059) RY ( 6) C 20 s( 16.23%)p 1.73( 28.02%)d 3.44( 55.75%) 0.0000 -0.0029 0.1840 0.3556 0.0446 -0.0155 -0.0036 -0.3852 -0.2524 0.0089 0.2119 0.0696 -0.0376 -0.0121 0.0346 -0.0927 -0.0818 0.5027 -0.0050 -0.3872 -0.1935 0.1484 -0.0013 0.1990 0.0621 -0.1596 0.1627 420. (0.00031) RY ( 7) C 20 s( 27.97%)p 1.13( 31.48%)d 1.45( 40.54%) 0.0000 0.0043 -0.0213 0.5115 -0.1327 0.0073 -0.1469 0.3424 -0.3351 0.0006 -0.0564 0.0010 -0.0955 -0.0011 0.1489 -0.1317 0.1089 0.0779 -0.0272 0.4271 0.0519 0.0110 0.0578 -0.1215 -0.2393 0.0692 0.3650 421. (0.00014) RY ( 8) C 20 s( 7.82%)p 7.38( 57.71%)d 4.41( 34.47%) 0.0000 -0.0105 0.2104 0.1837 -0.0095 -0.0075 -0.1224 0.2446 0.5645 0.0010 -0.0831 -0.0859 -0.0644 -0.0063 0.1114 0.3880 -0.0462 0.0774 -0.0228 -0.0537 0.1041 -0.0171 0.1082 0.4458 0.1271 0.0152 0.3120 422. (0.00013) RY ( 9) C 20 s( 1.18%)p44.50( 52.70%)d38.93( 46.11%) 0.0000 0.0056 0.0268 0.1018 0.0272 0.0017 0.0781 0.0624 0.2282 -0.0055 0.0782 0.5163 -0.3042 -0.0030 0.0727 0.2179 0.2167 -0.1721 -0.0904 -0.2316 -0.3977 0.1204 0.1156 -0.3427 -0.2547 0.0342 0.0145 423. (0.00007) RY (10) C 20 s( 2.45%)p14.23( 34.85%)d25.60( 62.70%) 424. (0.00006) RY (11) C 20 s( 0.59%)p94.57( 55.38%)d75.19( 44.03%) 425. (0.00003) RY (12) C 20 s( 6.93%)p 8.81( 61.08%)d 4.61( 31.99%) 426. (0.00003) RY (13) C 20 s( 1.87%)p15.28( 28.53%)d37.28( 69.61%) 427. (0.00002) RY (14) C 20 s( 15.23%)p 1.38( 21.05%)d 4.18( 63.72%) 428. (0.00001) RY (15) C 20 s( 14.47%)p 1.52( 22.02%)d 4.39( 63.51%) 429. (0.00001) RY (16) C 20 s( 5.76%)p 9.99( 57.54%)d 6.37( 36.70%) 430. (0.00001) RY (17) C 20 s( 27.17%)p 1.33( 36.09%)d 1.35( 36.74%) 431. (0.00000) RY (18) C 20 s( 17.90%)p 3.18( 56.99%)d 1.40( 25.11%) 432. (0.00000) RY (19) C 20 s( 30.77%)p 0.76( 23.35%)d 1.49( 45.88%) 433. (0.00000) RY (20) C 20 s( 25.33%)p 0.63( 15.84%)d 2.32( 58.83%) 434. (0.00000) RY (21) C 20 s( 0.14%)p99.99( 14.55%)d99.99( 85.31%) 435. (0.00000) RY (22) C 20 s( 0.51%)p 8.01( 4.09%)d99.99( 95.40%) 436. (0.00715) RY ( 1) N 21 s( 14.06%)p 5.86( 82.34%)d 0.26( 3.61%) 0.0000 0.0058 0.3727 -0.0405 0.0032 0.0001 0.5004 0.0024 -0.0024 0.0009 -0.0508 0.0233 0.0025 0.0434 -0.7533 0.0169 -0.0134 0.0411 0.0040 -0.0775 -0.0215 -0.0014 0.0061 -0.0698 -0.0728 -0.0390 0.1271 437. (0.00281) RY ( 2) N 21 s( 0.16%)p99.99( 96.75%)d19.72( 3.10%) 0.0000 0.0048 -0.0240 0.0312 -0.0011 0.0054 0.3997 -0.0250 -0.0009 0.0002 0.8728 -0.0234 0.0180 0.0030 0.2055 -0.0452 0.0123 0.1104 0.1041 -0.0132 0.0633 0.0423 -0.0120 -0.0064 -0.0123 -0.0270 0.0300 438. (0.00097) RY ( 3) N 21 s( 9.54%)p 6.97( 66.54%)d 2.51( 23.92%) 0.0000 0.0053 0.3087 -0.0017 -0.0115 -0.0089 -0.6686 0.0246 -0.0485 0.0022 0.3553 0.0577 0.0288 -0.0028 -0.2787 0.0363 -0.0768 0.2434 0.1120 -0.2657 -0.1945 0.0581 -0.0028 -0.1477 0.0566 0.1526 -0.0855 439. (0.00052) RY ( 4) N 21 s( 5.89%)p11.11( 65.43%)d 4.87( 28.67%) 0.0000 -0.0145 0.2166 -0.1081 -0.0107 0.0178 0.0186 0.5291 -0.0467 -0.0090 -0.0538 0.0018 0.0048 0.0060 0.0955 -0.5970 -0.0550 0.1565 0.0182 -0.0518 -0.1030 0.0712 0.0049 0.4716 -0.0886 -0.0995 -0.0586 440. (0.00037) RY ( 5) N 21 s( 10.38%)p 7.95( 82.49%)d 0.69( 7.13%) 0.0000 0.0054 0.3149 0.0641 -0.0225 -0.0113 -0.0532 -0.6761 -0.1718 0.0018 -0.0008 -0.0769 -0.0009 0.0070 0.0779 -0.5645 -0.0681 -0.2184 -0.0380 0.1371 -0.0135 -0.0193 -0.0179 -0.0328 -0.0178 0.0317 -0.0077 441. (0.00024) RY ( 6) N 21 s( 39.10%)p 0.82( 32.00%)d 0.74( 28.91%) 0.0000 0.0006 0.6247 0.0260 -0.0023 0.0091 -0.0273 -0.0540 0.0045 0.0112 -0.0382 0.1553 -0.0168 0.0331 0.3471 0.4106 -0.0046 0.0127 -0.0274 -0.0068 0.0253 -0.1892 0.0206 0.1682 -0.0595 -0.4444 0.1482 442. (0.00017) RY ( 7) N 21 s( 1.57%)p18.18( 28.50%)d44.61( 69.93%) 0.0000 0.0171 0.0999 0.0727 0.0107 0.0048 0.2724 -0.0124 -0.1804 0.0013 -0.2330 0.2056 -0.0269 -0.0013 0.2684 -0.0455 -0.0819 0.5589 0.1721 0.0593 -0.2354 -0.1847 0.1953 -0.3485 0.0803 0.2754 -0.1496 443. (0.00015) RY ( 8) N 21 s( 13.83%)p 1.98( 27.33%)d 4.25( 58.84%) 0.0000 0.0188 0.3648 0.0693 0.0097 0.0110 0.1000 0.3586 -0.0012 -0.0080 -0.0626 -0.2760 -0.0287 0.0020 0.2307 -0.0051 0.0179 -0.4626 0.1543 -0.1838 0.1439 0.1664 -0.0825 -0.4177 0.0908 0.2671 -0.0868 444. (0.00009) RY ( 9) N 21 s( 1.83%)p15.62( 28.51%)d38.17( 69.66%) 445. (0.00008) RY (10) N 21 s( 3.57%)p14.98( 53.45%)d12.05( 42.98%) 446. (0.00004) RY (11) N 21 s( 1.67%)p37.59( 62.74%)d21.33( 35.59%) 447. (0.00003) RY (12) N 21 s( 10.35%)p 1.26( 13.02%)d 7.40( 76.63%) 448. (0.00002) RY (13) N 21 s( 16.88%)p 0.72( 12.13%)d 4.20( 70.99%) 449. (0.00001) RY (14) N 21 s( 20.91%)p 1.62( 33.93%)d 2.16( 45.16%) 450. (0.00001) RY (15) N 21 s( 32.29%)p 0.96( 31.09%)d 1.13( 36.62%) 451. (0.00001) RY (16) N 21 s( 9.25%)p 2.81( 25.96%)d 7.01( 64.79%) 452. (0.00000) RY (17) N 21 s( 1.75%)p12.28( 21.54%)d43.74( 76.71%) 453. (0.00000) RY (18) N 21 s( 8.58%)p 6.16( 52.90%)d 4.49( 38.52%) 454. (0.00000) RY (19) N 21 s( 39.92%)p 0.13( 5.25%)d 1.37( 54.83%) 455. (0.00000) RY (20) N 21 s( 49.82%)p 0.09( 4.68%)d 0.91( 45.50%) 456. (0.00000) RY (21) N 21 s( 2.57%)p26.52( 68.16%)d11.39( 29.27%) 457. (0.00000) RY (22) N 21 s( 6.08%)p 1.04( 6.30%)d14.41( 87.62%) 458. (0.00711) RY ( 1) C 22 s( 0.15%)p99.99( 94.45%)d36.66( 5.40%) 0.0000 0.0212 0.0283 -0.0149 -0.0088 0.9579 0.0792 -0.0160 0.0027 -0.0783 0.0175 0.0178 -0.0158 0.1146 -0.0033 0.0114 0.0034 0.0413 -0.1685 0.0864 -0.0205 0.0602 0.0129 -0.1060 0.0040 -0.0315 459. (0.00346) RY ( 2) C 22 s( 0.62%)p99.99( 92.94%)d10.32( 6.44%) 0.0000 0.0190 0.0752 -0.0151 0.0149 0.0878 -0.0323 -0.1023 0.0020 -0.1926 0.0488 -0.0081 0.0003 -0.9274 0.1009 -0.0080 0.0358 -0.0276 -0.0438 -0.1543 -0.0074 0.0612 0.1092 -0.0962 -0.0397 0.1004 460. (0.00178) RY ( 3) C 22 s( 0.45%)p99.99( 82.60%)d37.74( 16.95%) 0.0000 0.0047 0.0659 0.0115 0.0011 0.0717 0.0166 0.0306 -0.0057 0.8782 -0.0851 0.0755 0.0001 -0.1858 -0.0218 0.0170 -0.2815 0.2213 0.0549 0.0712 0.0904 0.0558 0.0495 -0.1211 -0.0587 0.0377 461. (0.00093) RY ( 4) C 22 s( 12.49%)p 1.15( 14.36%)d 5.86( 73.15%) 0.0000 -0.0184 0.3521 0.0243 -0.0082 -0.0043 0.0093 0.2642 0.0047 -0.0798 -0.0493 -0.1347 0.0120 0.0866 -0.1944 -0.0356 0.2377 -0.0549 0.3686 -0.0131 0.3279 0.5009 0.1741 -0.2654 -0.2636 0.0852 462. (0.00078) RY ( 5) C 22 s( 47.25%)p 0.20( 9.38%)d 0.92( 43.36%) 0.0000 -0.0022 0.6874 0.0027 0.0021 -0.0706 0.1566 -0.0580 -0.0099 -0.1600 -0.1499 0.0844 -0.0056 0.0434 -0.0245 0.0561 -0.4315 0.0023 -0.2689 -0.1089 0.0538 -0.0530 -0.3595 0.0582 -0.1543 0.0335 463. (0.00066) RY ( 6) C 22 s( 14.02%)p 0.56( 7.81%)d 5.58( 78.17%) 0.0000 -0.0012 0.3714 -0.0472 0.0033 -0.0552 0.0575 -0.1516 0.0121 0.1981 -0.0470 -0.0753 -0.0102 0.0332 -0.0110 -0.0134 0.5427 0.0558 -0.3075 -0.1256 0.1370 -0.0372 0.0681 -0.0441 0.5889 -0.0157 464. (0.00054) RY ( 7) C 22 s( 0.69%)p12.19( 8.42%)d99.99( 90.89%) 0.0000 0.0040 0.0824 0.0102 -0.0014 0.0199 0.0121 0.0553 -0.0040 -0.1845 0.1965 0.0831 -0.0043 0.0081 -0.0096 0.0286 -0.5037 -0.0491 0.3291 0.0648 0.2665 -0.1036 0.2851 -0.1355 0.5927 -0.0869 465. (0.00046) RY ( 8) C 22 s( 0.87%)p90.59( 79.15%)d22.87( 19.98%) 0.0000 -0.0060 0.0919 -0.0161 0.0026 -0.0585 0.3759 0.0172 0.0025 0.0173 0.6453 0.2056 0.0041 0.0005 0.4214 0.0994 0.1828 0.2214 0.1033 0.2053 0.0853 0.0418 -0.2070 -0.0124 -0.1021 -0.0456 466. (0.00042) RY ( 9) C 22 s( 10.99%)p 3.84( 42.19%)d 4.26( 46.82%) 0.0000 -0.0018 0.3290 0.0405 -0.0096 0.0621 -0.4728 0.1609 0.0033 0.0604 0.2234 0.0128 0.0042 0.1149 0.3177 0.0262 -0.0052 0.0554 -0.0429 -0.2029 -0.1458 -0.1165 0.4870 0.3349 -0.1841 -0.0635 467. (0.00026) RY (10) C 22 s( 0.61%)p83.30( 50.88%)d79.41( 48.51%) 0.0000 0.0131 0.0361 0.0681 0.0032 0.0128 -0.6806 -0.0588 0.0005 -0.0127 0.1429 0.0420 -0.0002 0.0590 0.1146 0.0552 0.0135 0.0604 0.0686 0.0462 -0.0786 0.0439 -0.4549 -0.4128 0.1337 0.2666 468. (0.00017) RY (11) C 22 s( 9.97%)p 0.99( 9.89%)d 8.04( 80.14%) 0.0000 0.0263 0.3132 0.0303 0.0058 0.0864 0.1607 -0.1606 0.0053 0.0402 -0.0803 -0.0995 0.0046 -0.0253 -0.1065 -0.0989 0.1473 -0.0016 0.5684 0.1309 -0.5419 -0.3593 -0.0088 -0.0162 0.0162 0.1267 469. (0.00007) RY (12) C 22 s( 0.47%)p99.99( 62.58%)d78.03( 36.95%) 470. (0.00005) RY (13) C 22 s( 1.14%)p56.26( 64.17%)d30.41( 34.69%) 471. (0.00004) RY (14) C 22 s( 0.42%)p44.57( 18.66%)d99.99( 80.92%) 472. (0.00003) RY (15) C 22 s( 0.03%)p99.99( 26.82%)d99.99( 73.14%) 473. (0.00002) RY (16) C 22 s( 0.67%)p56.89( 38.12%)d91.36( 61.21%) 474. (0.00001) RY (17) C 22 s( 0.15%)p99.99( 78.77%)d99.99( 21.08%) 475. (0.00001) RY (18) C 22 s( 5.86%)p 4.31( 25.26%)d11.75( 68.88%) 476. (0.00000) RY (19) C 22 s( 0.36%)p45.58( 16.55%)d99.99( 83.08%) 477. (0.00000) RY (20) C 22 s( 57.61%)p 0.58( 33.60%)d 0.15( 8.78%) 478. (0.00000) RY (21) C 22 s( 35.41%)p 1.23( 43.45%)d 0.60( 21.15%) 479. (0.00503) RY ( 1) C 23 s( 0.04%)p99.99( 91.50%)d99.99( 8.45%) 0.0000 -0.0082 0.0092 0.0153 0.0079 0.0028 0.6305 0.0075 -0.0044 -0.0180 -0.5680 0.0157 0.0010 -0.0146 -0.4397 0.0247 -0.0030 -0.0263 -0.1795 0.0177 -0.0738 -0.0547 0.0686 -0.0267 -0.1709 0.0059 0.0907 480. (0.00297) RY ( 2) C 23 s( 0.94%)p95.79( 90.02%)d 9.62( 9.04%) 0.0000 -0.0109 0.0801 -0.0522 0.0119 0.0117 -0.7182 0.0756 -0.0089 0.0065 -0.5012 -0.0220 0.0237 -0.0026 -0.3539 -0.0059 0.0295 0.0183 -0.1527 0.0892 -0.1339 -0.0329 -0.1177 -0.0111 0.1403 0.0686 0.0382 481. (0.00146) RY ( 3) C 23 s( 1.22%)p69.88( 85.60%)d10.76( 13.18%) 0.0000 0.0017 0.1065 0.0295 0.0057 0.0009 0.0510 0.0564 -0.0157 -0.0072 -0.5273 -0.0021 0.0504 0.0088 0.7464 0.0764 -0.0787 -0.1364 0.0838 0.2053 -0.0364 0.0057 0.0118 -0.0173 0.1247 -0.0749 0.2026 482. (0.00066) RY ( 4) C 23 s( 33.47%)p 0.54( 18.09%)d 1.45( 48.43%) 0.0000 0.0051 0.5776 -0.0315 0.0125 0.0024 0.0530 -0.2759 0.0068 0.0016 -0.0079 -0.2777 -0.0330 0.0027 -0.1407 -0.0622 -0.0053 -0.0243 0.4211 0.2251 0.2131 -0.2301 -0.2142 0.3318 -0.0219 0.0006 -0.0300 483. (0.00062) RY ( 5) C 23 s( 7.82%)p 1.36( 10.67%)d10.42( 81.51%) 0.0000 0.0023 0.2693 0.0711 -0.0253 -0.0026 0.0058 -0.0736 -0.0178 0.0087 -0.1257 0.1657 -0.0050 -0.0101 0.0902 -0.2189 -0.0379 0.4347 -0.0149 -0.5911 0.1989 -0.3073 -0.0577 -0.3023 0.1536 -0.1472 0.0496 484. (0.00040) RY ( 6) C 23 s( 3.75%)p10.03( 37.67%)d15.60( 58.57%) 0.0000 -0.0093 -0.1043 0.1623 -0.0151 -0.0108 0.1312 -0.1357 0.5751 -0.0086 -0.0170 -0.0254 0.0748 -0.0041 -0.0246 -0.0154 -0.0531 0.3204 -0.0917 0.1570 -0.1796 0.1140 -0.0755 0.2173 0.5072 -0.2179 -0.2170 485. (0.00025) RY ( 7) C 23 s( 8.36%)p 5.96( 49.86%)d 5.00( 41.78%) 0.0000 0.0018 0.2716 -0.0951 0.0286 0.0041 -0.0516 -0.5035 0.2340 0.0035 0.1222 0.0232 0.3322 0.0003 0.0686 0.1563 0.1804 -0.2634 -0.3269 -0.2399 -0.2923 -0.0209 0.1188 0.0440 -0.0962 0.0601 0.2630 486. (0.00022) RY ( 8) C 23 s( 30.28%)p 1.20( 36.19%)d 1.11( 33.53%) 0.0000 0.0038 0.5095 0.2077 0.0061 -0.0168 0.0748 0.4302 0.0584 -0.0054 0.1075 0.1820 0.1311 -0.0047 0.0533 0.3086 0.0868 0.2541 -0.1457 0.0949 -0.0851 0.1635 -0.1003 -0.0498 -0.0811 0.4081 -0.1445 487. (0.00018) RY ( 9) C 23 s( 8.16%)p 2.51( 20.46%)d 8.75( 71.38%) 0.0000 0.0056 0.2485 -0.0992 -0.0998 -0.0099 0.0199 0.1585 0.0623 -0.0080 0.1682 0.3244 0.0752 0.0077 -0.1066 -0.1069 0.1138 -0.2710 -0.1190 0.3816 0.0310 -0.1239 -0.0879 -0.3807 0.0322 -0.5569 -0.0222 488. (0.00012) RY (10) C 23 s( 44.52%)p 0.51( 22.89%)d 0.73( 32.60%) 0.0000 -0.0129 0.2114 0.6312 -0.0435 0.0083 -0.1208 -0.1054 -0.1762 -0.0010 -0.0018 0.0941 -0.3569 -0.0005 -0.0282 -0.0090 -0.1870 -0.0974 -0.0475 -0.0771 -0.2141 0.1500 0.2970 0.1788 -0.1475 -0.3050 -0.0708 489. (0.00008) RY (11) C 23 s( 3.06%)p22.71( 69.60%)d 8.92( 27.34%) 490. (0.00006) RY (12) C 23 s( 16.65%)p 0.27( 4.56%)d 4.73( 78.80%) 491. (0.00003) RY (13) C 23 s( 9.39%)p 5.32( 49.96%)d 4.33( 40.65%) 492. (0.00002) RY (14) C 23 s( 2.20%)p21.58( 47.42%)d22.93( 50.38%) 493. (0.00002) RY (15) C 23 s( 16.09%)p 0.56( 9.01%)d 4.65( 74.90%) 494. (0.00001) RY (16) C 23 s( 29.23%)p 1.39( 40.51%)d 1.03( 30.25%) 495. (0.00001) RY (17) C 23 s( 2.79%)p15.54( 43.44%)d19.24( 53.77%) 496. (0.00000) RY (18) C 23 s( 0.71%)p88.51( 63.18%)d50.58( 36.10%) 497. (0.00000) RY (19) C 23 s( 17.15%)p 0.10( 1.74%)d 4.73( 81.11%) 498. (0.00000) RY (20) C 23 s( 3.17%)p 2.13( 6.77%)d28.37( 90.05%) 499. (0.00000) RY (21) C 23 s( 38.80%)p 0.86( 33.35%)d 0.72( 27.85%) 500. (0.00000) RY (22) C 23 s( 22.31%)p 3.03( 67.63%)d 0.45( 10.06%) 501. (0.00556) RY ( 1) C 24 s( 0.28%)p99.99( 93.58%)d21.57( 6.13%) 0.0000 0.0326 0.0389 -0.0163 0.0143 -0.6013 0.0380 -0.0259 0.0206 -0.6648 -0.0006 -0.0040 0.0131 -0.3594 -0.0131 0.0034 -0.0106 -0.1796 0.0033 -0.1395 -0.0116 -0.0303 0.0155 0.0903 0.0025 0.0058 502. (0.00201) RY ( 2) C 24 s( 0.65%)p99.99( 93.13%)d 9.52( 6.22%) 0.0000 0.0035 0.0801 0.0102 -0.0239 -0.7102 0.1403 -0.0082 0.0128 0.3824 -0.0630 0.0000 0.0126 0.5046 -0.0374 -0.0044 0.0366 0.0873 -0.0236 0.0259 -0.0425 -0.1264 0.0056 0.1668 0.0209 -0.0766 503. (0.00099) RY ( 3) C 24 s( 0.01%)p 1.00( 81.59%)d 0.23( 18.40%) 0.0000 0.0005 0.0047 0.0056 0.0005 0.1761 0.0244 0.0061 0.0065 -0.5472 -0.1152 -0.0046 -0.0094 0.6536 0.2102 0.0036 0.0958 0.1089 -0.0591 -0.0640 -0.1229 -0.0242 -0.2414 -0.0785 -0.2743 -0.0067 504. (0.00053) RY ( 4) C 24 s( 2.26%)p 2.23( 5.03%)d41.04( 92.71%) 0.0000 -0.0014 0.1503 0.0022 0.0021 0.0745 -0.1172 -0.0611 -0.0071 -0.0654 -0.1185 0.0159 0.0055 0.0911 -0.0115 -0.0119 0.3456 -0.2724 -0.6596 0.0817 -0.0150 -0.0274 0.0908 -0.0361 0.5057 -0.1597 505. (0.00043) RY ( 5) C 24 s( 2.65%)p 5.53( 14.66%)d31.20( 82.69%) 0.0000 -0.0098 0.1625 -0.0029 -0.0063 0.0613 -0.2978 -0.1063 -0.0065 0.0473 -0.1703 -0.0072 -0.0076 0.0857 -0.0604 0.0207 -0.6392 -0.1519 -0.3402 -0.3221 -0.0320 -0.0411 0.2608 0.1987 -0.2552 0.0209 506. (0.00031) RY ( 6) C 24 s( 1.59%)p35.03( 55.83%)d26.72( 42.58%) 0.0000 -0.0031 0.1259 -0.0081 0.0124 0.0404 0.4903 0.2751 -0.0089 -0.0171 -0.3133 -0.1086 -0.0111 0.0186 -0.3345 -0.1335 -0.3006 -0.0853 -0.1090 -0.0559 0.3052 0.1541 -0.3722 -0.1577 0.1490 0.1031 507. (0.00018) RY ( 7) C 24 s( 65.22%)p 0.27( 17.56%)d 0.26( 17.23%) 0.0000 0.0092 0.8075 0.0008 0.0079 0.0175 -0.2450 -0.2047 0.0113 -0.0072 -0.2229 -0.0691 0.0045 -0.0361 -0.1309 -0.0132 0.1000 0.0551 0.3285 0.1232 -0.0993 0.0024 -0.0786 -0.1188 0.0242 0.0735 508. (0.00014) RY ( 8) C 24 s( 0.54%)p31.65( 17.20%)d99.99( 82.26%) 0.0000 0.0308 -0.0200 0.0639 -0.0061 0.0448 0.0472 0.3846 0.0071 0.0324 0.0770 -0.0558 0.0068 0.0431 -0.0437 -0.0764 -0.1310 -0.2985 0.1408 -0.0696 -0.7142 -0.2800 -0.0016 -0.1257 0.2133 0.2045 509. (0.00007) RY ( 9) C 24 s( 0.61%)p66.24( 40.43%)d96.58( 58.96%) 510. (0.00006) RY (10) C 24 s( 0.39%)p47.12( 18.33%)d99.99( 81.29%) 511. (0.00004) RY (11) C 24 s( 11.19%)p 4.48( 50.13%)d 3.46( 38.68%) 512. (0.00003) RY (12) C 24 s( 3.04%)p17.83( 54.16%)d14.09( 42.80%) 513. (0.00001) RY (13) C 24 s( 6.56%)p11.62( 76.23%)d 2.62( 17.21%) 514. (0.00001) RY (14) C 24 s( 3.01%)p21.65( 65.06%)d10.63( 31.93%) 515. (0.00001) RY (15) C 24 s( 3.34%)p13.95( 46.60%)d14.99( 50.06%) 516. (0.00000) RY (16) C 24 s( 14.95%)p 2.38( 35.64%)d 3.30( 49.41%) 517. (0.00000) RY (17) C 24 s( 65.49%)p 0.22( 14.50%)d 0.31( 20.01%) 518. (0.00000) RY (18) C 24 s( 1.73%)p 5.77( 10.01%)d50.88( 88.26%) 519. (0.00000) RY (19) C 24 s( 11.43%)p 1.16( 13.30%)d 6.59( 75.28%) 520. (0.00000) RY (20) C 24 s( 4.08%)p23.30( 95.00%)d 0.23( 0.92%) 521. (0.00000) RY (21) C 24 s( 1.24%)p 1.72( 2.13%)d77.90( 96.63%) 522. (0.00600) RY ( 1) C 25 s( 1.89%)p47.11( 89.09%)d 4.77( 9.02%) 0.0000 -0.0107 0.1352 0.0214 0.0084 -0.0179 -0.9309 -0.0033 0.0029 0.0001 -0.0228 0.0042 0.0023 0.0064 0.1528 -0.0052 0.0056 -0.0157 -0.0539 0.0406 -0.0485 -0.0359 -0.1862 -0.0507 0.2035 0.0528 -0.0190 523. (0.00194) RY ( 2) C 25 s( 0.45%)p99.99( 89.06%)d23.42( 10.49%) 0.0000 0.0017 0.0635 -0.0174 0.0119 0.0023 -0.0302 0.0774 -0.0319 0.0090 -0.8176 0.1599 -0.1043 0.0070 -0.4084 0.0779 -0.0692 0.1365 -0.2482 0.0745 -0.0998 -0.0607 0.0238 0.0172 -0.0262 -0.0275 0.0560 524. (0.00141) RY ( 3) C 25 s( 2.46%)p35.02( 86.08%)d 4.66( 11.46%) 0.0000 0.0027 0.1491 -0.0424 0.0233 0.0051 0.1753 0.0187 -0.0242 -0.0083 -0.3949 0.0150 0.0641 0.0069 0.8148 -0.0638 -0.0294 0.0435 -0.1611 -0.1348 0.2210 -0.0696 -0.0288 -0.0635 0.0167 0.0373 -0.0913 525. (0.00057) RY ( 4) C 25 s( 0.69%)p 2.07( 1.43%)d99.99( 97.89%) 0.0000 0.0016 0.0735 0.0384 -0.0004 -0.0008 -0.0100 -0.0374 -0.0255 0.0056 -0.0250 -0.0730 0.0611 -0.0099 0.0418 0.0120 0.0197 0.0350 -0.0593 0.3271 0.0229 0.3343 0.0307 0.4309 -0.2018 0.7256 -0.0327 526. (0.00043) RY ( 5) C 25 s( 2.24%)p19.28( 43.16%)d24.39( 54.60%) 0.0000 0.0027 0.1126 -0.0985 0.0029 -0.0007 0.0918 0.2771 0.1500 -0.0147 0.2496 0.2212 0.3676 -0.0090 0.0582 0.0587 0.2651 0.2140 -0.5310 0.0645 -0.3671 -0.1757 -0.0585 0.1000 0.0649 -0.0183 0.1747 527. (0.00037) RY ( 6) C 25 s( 13.60%)p 1.28( 17.34%)d 5.08( 69.06%) 0.0000 0.0027 0.3413 0.1390 0.0125 0.0017 -0.1150 -0.2467 -0.2331 -0.0048 0.0744 0.0397 0.1146 -0.0014 0.0278 0.1241 0.0922 0.0839 -0.0862 0.1294 0.0458 0.1066 0.3795 -0.4174 -0.5041 -0.0906 0.2557 528. (0.00021) RY ( 7) C 25 s( 8.35%)p 2.86( 23.88%)d 8.12( 67.77%) 0.0000 0.0052 0.2847 -0.0327 -0.0368 0.0021 -0.0109 0.2835 0.0976 -0.0031 0.0969 0.1622 -0.1971 0.0059 -0.1516 -0.2245 0.0286 0.3755 0.1827 -0.4965 0.1332 -0.1156 -0.1420 -0.1783 -0.1928 0.3682 0.0312 529. (0.00017) RY ( 8) C 25 s( 22.63%)p 1.70( 38.51%)d 1.72( 38.85%) 0.0000 -0.0136 0.4426 0.1219 -0.1239 -0.0057 0.0579 0.5949 0.1339 0.0034 0.0114 0.0323 -0.0333 -0.0033 -0.0080 -0.0373 -0.0786 -0.1703 0.1300 0.2626 0.0584 0.3762 0.1678 -0.0818 0.1965 -0.1904 -0.1379 530. (0.00015) RY ( 9) C 25 s( 15.16%)p 1.25( 18.93%)d 4.35( 65.91%) 0.0000 -0.0172 -0.1077 0.3721 -0.0361 -0.0049 0.0270 -0.0925 -0.4035 -0.0026 0.0140 0.0314 -0.0125 0.0050 0.0134 -0.0716 0.1024 0.3016 -0.1124 -0.3056 -0.2973 0.3546 0.2073 -0.0472 0.3336 0.0336 -0.3006 531. (0.00007) RY (10) C 25 s( 5.18%)p12.39( 64.11%)d 5.94( 30.72%) 532. (0.00004) RY (11) C 25 s( 28.31%)p 1.60( 45.23%)d 0.93( 26.46%) 533. (0.00003) RY (12) C 25 s( 21.07%)p 2.51( 52.92%)d 1.23( 26.02%) 534. (0.00002) RY (13) C 25 s( 18.33%)p 2.40( 43.98%)d 2.06( 37.70%) 535. (0.00001) RY (14) C 25 s( 12.34%)p 2.30( 28.41%)d 4.80( 59.24%) 536. (0.00001) RY (15) C 25 s( 6.00%)p 5.56( 33.36%)d10.10( 60.64%) 537. (0.00001) RY (16) C 25 s( 27.33%)p 1.48( 40.48%)d 1.18( 32.19%) 538. (0.00000) RY (17) C 25 s( 28.07%)p 1.76( 49.37%)d 0.80( 22.56%) 539. (0.00000) RY (18) C 25 s( 69.94%)p 0.07( 4.56%)d 0.36( 25.50%) 540. (0.00000) RY (19) C 25 s( 2.23%)p 7.69( 17.13%)d36.18( 80.64%) 541. (0.00000) RY (20) C 25 s( 12.88%)p 0.93( 11.94%)d 5.84( 75.18%) 542. (0.00000) RY (21) C 25 s( 0.38%)p99.99( 82.47%)d45.60( 17.15%) 543. (0.00000) RY (22) C 25 s( 0.61%)p30.77( 18.68%)d99.99( 80.71%) 544. (0.00553) RY ( 1) C 26 s( 0.20%)p99.99( 94.04%)d29.30( 5.76%) 0.0000 0.0333 0.0230 -0.0182 0.0111 -0.3577 0.0409 -0.0283 -0.0203 0.6885 -0.0006 0.0104 -0.0172 0.5783 0.0175 0.0158 -0.0164 0.1555 -0.0015 0.0744 -0.0183 -0.0940 0.0071 0.1227 0.0221 -0.0537 545. (0.00230) RY ( 2) C 26 s( 0.28%)p99.99( 92.78%)d24.81( 6.94%) 0.0000 0.0055 0.0525 0.0038 -0.0300 -0.8520 0.1284 -0.0283 -0.0130 -0.4238 0.0270 -0.0058 -0.0057 -0.0463 0.0303 -0.0075 -0.0169 -0.1214 -0.0531 -0.0973 -0.0330 -0.0797 0.0418 0.1795 0.0156 -0.0205 546. (0.00106) RY ( 3) C 26 s( 0.27%)p99.99( 85.03%)d53.45( 14.70%) 0.0000 -0.0003 0.0517 0.0087 -0.0003 0.2112 -0.0099 0.0029 0.0066 -0.4790 -0.1570 -0.0024 -0.0074 0.7127 0.2084 0.0049 0.0473 -0.0163 -0.1384 -0.0189 0.0978 0.0514 0.0712 -0.0121 0.3094 0.1088 547. (0.00055) RY ( 4) C 26 s( 4.21%)p 0.84( 3.54%)d21.92( 92.25%) 0.0000 -0.0035 0.2048 0.0119 -0.0010 0.0355 -0.0935 -0.0519 0.0063 0.0295 -0.0165 0.0117 -0.0079 -0.0359 0.1399 -0.0213 0.4658 -0.1316 -0.6266 0.2916 -0.2590 0.0763 -0.2028 0.1869 -0.2477 -0.0144 548. (0.00047) RY ( 5) C 26 s( 5.44%)p 2.96( 16.09%)d14.43( 78.47%) 0.0000 -0.0118 0.2326 -0.0113 -0.0046 0.0563 -0.1918 -0.0422 0.0082 -0.1014 0.2508 -0.0051 0.0081 0.0197 0.2129 0.0057 0.3847 0.2763 0.3474 0.0118 -0.0821 -0.1196 0.5687 0.1534 -0.2105 -0.1649 549. (0.00032) RY ( 6) C 26 s( 0.65%)p90.50( 58.52%)d63.15( 40.84%) 0.0000 -0.0011 0.0794 0.0129 0.0119 0.0026 0.6200 0.3281 0.0079 -0.0483 0.2598 0.1202 0.0016 0.0252 0.0834 0.0326 0.3783 0.1446 0.2454 0.1443 0.1321 0.0645 -0.3482 -0.1391 0.0321 0.0081 550. (0.00018) RY ( 7) C 26 s( 69.98%)p 0.12( 8.62%)d 0.31( 21.40%) 0.0000 0.0145 0.8360 0.0252 0.0031 -0.0031 -0.1298 0.0408 -0.0132 0.0646 0.1193 0.1196 -0.0083 -0.0836 0.1581 0.0520 -0.3267 -0.0516 0.0611 -0.0030 -0.0967 -0.0288 -0.1503 -0.1203 0.2078 0.1021 551. (0.00014) RY ( 8) C 26 s( 2.89%)p 1.49( 4.30%)d32.09( 92.81%) 0.0000 -0.0331 0.1516 -0.0695 -0.0017 -0.0475 -0.0409 -0.0307 0.0021 0.0449 0.0813 0.1362 0.0003 0.0711 0.0690 0.0334 -0.0611 -0.1542 -0.1427 -0.1714 0.6865 0.4112 0.0797 -0.0767 -0.4077 -0.1792 552. (0.00011) RY ( 9) C 26 s( 0.29%)p99.99( 42.41%)d99.99( 57.30%) 0.0000 0.0016 0.0527 0.0108 0.0233 -0.0317 -0.2343 -0.5823 0.0066 -0.0046 -0.0904 -0.1397 0.0012 -0.0071 0.0142 -0.0253 0.3565 0.0233 0.2879 -0.2205 0.2068 -0.1081 -0.4980 0.0161 0.1024 -0.0260 553. (0.00006) RY (10) C 26 s( 0.10%)p99.99( 16.96%)d99.99( 82.94%) 554. (0.00004) RY (11) C 26 s( 11.40%)p 6.82( 77.74%)d 0.95( 10.85%) 555. (0.00002) RY (12) C 26 s( 2.50%)p24.90( 62.13%)d14.18( 35.38%) 556. (0.00002) RY (13) C 26 s( 1.18%)p75.74( 89.49%)d 7.89( 9.32%) 557. (0.00001) RY (14) C 26 s( 0.81%)p30.83( 25.08%)d91.12( 74.11%) 558. (0.00001) RY (15) C 26 s( 1.46%)p54.43( 79.46%)d13.07( 19.08%) 559. (0.00000) RY (16) C 26 s( 1.07%)p28.49( 30.39%)d64.26( 68.54%) 560. (0.00000) RY (17) C 26 s( 0.66%)p99.99( 87.53%)d17.76( 11.81%) 561. (0.00000) RY (18) C 26 s( 9.94%)p 1.03( 10.29%)d 8.02( 79.76%) 562. (0.00000) RY (19) C 26 s( 45.72%)p 0.06( 2.74%)d 1.13( 51.54%) 563. (0.00000) RY (20) C 26 s( 40.79%)p 0.15( 6.06%)d 1.30( 53.15%) 564. (0.00000) RY (21) C 26 s( 0.42%)p16.26( 6.89%)d99.99( 92.69%) 565. (0.00446) RY ( 1) C 27 s( 0.16%)p99.99( 89.04%)d67.36( 10.80%) 0.0000 -0.0101 0.0360 0.0132 0.0055 0.0052 0.6402 -0.0034 -0.0188 0.0154 -0.6145 0.0192 0.0049 0.0092 -0.3189 0.0105 0.0004 0.0055 0.2339 0.0286 0.1812 -0.0667 -0.0165 -0.0274 -0.1133 0.0299 0.0201 566. (0.00285) RY ( 2) C 27 s( 4.85%)p18.04( 87.50%)d 1.58( 7.65%) 0.0000 -0.0060 0.2181 -0.0296 0.0067 0.0041 -0.6910 -0.0440 0.0079 -0.0001 -0.5798 -0.0137 0.0098 -0.0087 -0.2415 0.0235 -0.0076 -0.0548 0.0585 -0.0008 0.0036 -0.0242 -0.1508 -0.1093 0.1802 0.0431 -0.0207 567. (0.00145) RY ( 3) C 27 s( 1.82%)p47.58( 86.49%)d 6.43( 11.69%) 0.0000 0.0028 0.1337 0.0170 0.0021 0.0029 -0.0242 0.0174 -0.0250 -0.0055 0.4473 0.1112 -0.0151 0.0059 -0.8041 0.0144 0.0618 -0.0035 0.0770 0.1063 -0.0696 0.0162 -0.1935 -0.0029 -0.1154 0.1700 -0.1222 568. (0.00074) RY ( 4) C 27 s( 50.01%)p 0.37( 18.65%)d 0.63( 31.34%) 0.0000 0.0064 0.7018 0.0869 -0.0038 -0.0068 0.1404 0.3021 0.0417 0.0019 -0.0186 -0.1690 -0.0268 -0.0066 0.0739 -0.1940 -0.0317 -0.2483 -0.2784 0.0667 -0.3044 -0.1731 -0.0403 0.0844 -0.1198 -0.0995 0.1189 569. (0.00069) RY ( 5) C 27 s( 2.45%)p 5.18( 12.66%)d34.69( 84.89%) 0.0000 0.0036 0.1550 0.0190 -0.0079 0.0007 0.0169 0.1029 -0.0381 -0.0044 -0.0361 -0.2102 -0.0438 0.0054 0.0327 0.2544 0.0328 0.4222 -0.2334 -0.4649 0.0849 -0.0090 -0.0117 0.1516 -0.0715 0.6036 0.0140 570. (0.00041) RY ( 6) C 27 s( 6.26%)p 4.81( 30.13%)d10.16( 63.61%) 0.0000 0.0056 0.1969 -0.1523 -0.0251 0.0060 -0.1378 -0.1660 -0.4673 -0.0059 0.0192 0.0350 -0.0241 -0.0057 0.1023 0.1085 -0.1093 0.2854 0.0573 0.4178 0.1205 -0.0738 0.1802 -0.1615 -0.4973 0.0289 0.2238 571. (0.00030) RY ( 7) C 27 s( 5.33%)p10.17( 54.22%)d 7.58( 40.44%) 0.0000 -0.0038 0.2260 0.0014 -0.0472 -0.0078 -0.0577 0.5555 0.2759 0.0036 0.0857 0.0593 0.2517 0.0003 0.1790 0.0967 0.1962 0.2208 0.4460 0.1555 0.2358 0.1787 0.0110 -0.1348 -0.0140 -0.0079 -0.1627 572. (0.00019) RY ( 8) C 27 s( 22.52%)p 1.39( 31.23%)d 2.05( 46.25%) 0.0000 -0.0154 -0.1063 0.4621 0.0110 0.0089 -0.1340 0.2526 -0.0374 0.0003 -0.0474 -0.0328 -0.3696 -0.0086 -0.1708 -0.0906 -0.2273 0.2188 0.1329 -0.2896 -0.1343 0.1017 0.3575 -0.0444 -0.2245 -0.3221 -0.0274 573. (0.00016) RY ( 9) C 27 s( 11.33%)p 1.25( 14.13%)d 6.58( 74.54%) 0.0000 -0.0037 -0.0337 0.3208 -0.0963 0.0040 -0.0354 0.0204 0.0502 -0.0028 -0.0913 0.0675 -0.2460 0.0123 0.0944 0.1909 -0.1347 -0.2862 0.0339 0.4298 0.0028 0.3773 0.0657 0.4487 -0.0242 0.3562 -0.0472 574. (0.00011) RY (10) C 27 s( 31.62%)p 1.65( 52.31%)d 0.51( 16.07%) 0.0000 -0.0032 0.3604 0.4303 0.0335 -0.0074 0.0686 -0.2853 -0.2059 0.0091 0.0801 0.5186 0.2011 0.0065 0.0987 0.2581 0.0474 -0.1168 0.0459 -0.2825 0.1043 0.0939 0.0214 -0.1183 0.1517 -0.0731 0.0511 575. (0.00008) RY (11) C 27 s( 4.03%)p 7.87( 31.74%)d15.93( 64.23%) 576. (0.00005) RY (12) C 27 s( 7.52%)p 6.82( 51.29%)d 5.48( 41.19%) 577. (0.00004) RY (13) C 27 s( 21.25%)p 0.71( 15.14%)d 2.99( 63.61%) 578. (0.00003) RY (14) C 27 s( 4.63%)p11.77( 54.48%)d 8.83( 40.89%) 579. (0.00002) RY (15) C 27 s( 4.18%)p11.17( 46.65%)d11.78( 49.18%) 580. (0.00002) RY (16) C 27 s( 14.00%)p 2.42( 33.92%)d 3.72( 52.08%) 581. (0.00001) RY (17) C 27 s( 14.10%)p 2.35( 33.08%)d 3.75( 52.82%) 582. (0.00001) RY (18) C 27 s( 29.62%)p 1.33( 39.47%)d 1.04( 30.91%) 583. (0.00000) RY (19) C 27 s( 33.14%)p 0.36( 11.93%)d 1.66( 54.93%) 584. (0.00000) RY (20) C 27 s( 0.91%)p 4.44( 4.04%)d99.99( 95.05%) 585. (0.00000) RY (21) C 27 s( 29.86%)p 0.31( 9.37%)d 2.04( 60.77%) 586. (0.00000) RY (22) C 27 s( 0.53%)p99.99( 92.65%)d12.97( 6.82%) 587. (0.00275) RY ( 1) C 28 s( 1.92%)p49.38( 94.97%)d 1.62( 3.11%) 0.0000 0.0028 0.1351 0.0311 -0.0011 0.0084 -0.8491 0.0469 0.0010 -0.0138 0.2535 -0.0140 -0.0001 -0.0090 0.4018 -0.0104 -0.0076 -0.0131 0.0838 -0.0300 0.0167 0.0107 0.0786 -0.0587 -0.0909 0.0680 0.0099 588. (0.00106) RY ( 2) C 28 s( 4.35%)p13.86( 60.25%)d 8.14( 35.40%) 0.0000 -0.0024 0.2080 -0.0120 0.0089 -0.0006 -0.2429 -0.0652 -0.0119 -0.0120 0.1481 0.1331 -0.0476 0.0066 -0.6722 -0.2118 -0.0179 0.1086 0.0104 -0.2122 -0.1442 -0.2787 0.0771 -0.2937 0.0107 -0.3235 0.0391 589. (0.00058) RY ( 3) C 28 s( 26.36%)p 2.56( 67.41%)d 0.24( 6.23%) 0.0000 -0.0124 0.5116 -0.0404 0.0103 -0.0161 -0.2054 0.0012 0.0265 -0.0109 -0.7828 -0.0153 -0.0018 -0.0133 -0.1295 0.0246 0.0162 -0.0414 0.0183 0.1428 0.0456 0.0238 0.0497 0.1318 -0.0658 0.1102 -0.0298 590. (0.00027) RY ( 4) C 28 s( 11.79%)p 3.32( 39.21%)d 4.15( 48.99%) 0.0000 -0.0038 0.3401 0.0165 -0.0449 0.0137 0.1423 0.2741 0.1394 0.0184 0.1286 0.3896 -0.1831 0.0149 0.1342 0.2242 0.0799 0.4771 0.2068 0.1034 -0.0095 0.2661 -0.1364 -0.0320 -0.0344 -0.2877 -0.1855 591. (0.00016) RY ( 5) C 28 s( 4.32%)p 3.15( 13.62%)d19.01( 82.07%) 0.0000 0.0013 0.1801 -0.0999 0.0269 -0.0061 0.0977 -0.2909 0.0097 0.0054 -0.0648 0.0966 -0.0141 0.0063 0.1520 0.0705 -0.0008 0.1649 -0.0159 -0.2844 0.1798 0.1131 -0.0910 -0.5800 0.3392 0.3677 0.2689 592. (0.00009) RY ( 6) C 28 s( 18.89%)p 1.60( 30.17%)d 2.70( 50.94%) 593. (0.00007) RY ( 7) C 28 s( 32.74%)p 0.81( 26.67%)d 1.24( 40.59%) 594. (0.00006) RY ( 8) C 28 s( 1.59%)p28.43( 45.31%)d33.32( 53.09%) 595. (0.00004) RY ( 9) C 28 s( 1.36%)p34.66( 46.98%)d38.12( 51.66%) 596. (0.00003) RY (10) C 28 s( 24.19%)p 1.42( 34.23%)d 1.72( 41.58%) 597. (0.00001) RY (11) C 28 s( 3.49%)p13.75( 48.00%)d13.90( 48.51%) 598. (0.00001) RY (12) C 28 s( 25.38%)p 2.13( 54.06%)d 0.81( 20.57%) 599. (0.00001) RY (13) C 28 s( 22.70%)p 2.06( 46.70%)d 1.35( 30.60%) 600. (0.00000) RY (14) C 28 s( 5.42%)p 9.30( 50.41%)d 8.15( 44.17%) 601. (0.00000) RY (15) C 28 s( 8.96%)p 3.71( 33.27%)d 6.45( 57.77%) 602. (0.00000) RY (16) C 28 s( 40.17%)p 0.87( 34.86%)d 0.62( 24.97%) 603. (0.00000) RY (17) C 28 s( 10.99%)p 5.87( 64.50%)d 2.23( 24.51%) 604. (0.00000) RY (18) C 28 s( 35.31%)p 1.32( 46.58%)d 0.51( 18.11%) 605. (0.00000) RY (19) C 28 s( 1.57%)p18.42( 28.84%)d44.46( 69.59%) 606. (0.00000) RY (20) C 28 s( 0.22%)p63.22( 13.74%)d99.99( 86.04%) 607. (0.00000) RY (21) C 28 s( 15.66%)p 1.05( 16.45%)d 4.34( 67.90%) 608. (0.00000) RY (22) C 28 s( 2.65%)p 1.57( 4.16%)d35.18( 93.19%) 609. (0.00096) RY ( 1) H 29 s( 98.85%)p 0.01( 1.15%) 0.0030 0.9942 0.0010 0.0591 0.0893 0.0051 610. (0.00009) RY ( 2) H 29 s( 75.54%)p 0.32( 24.46%) 611. (0.00007) RY ( 3) H 29 s( 7.01%)p13.26( 92.99%) 612. (0.00004) RY ( 4) H 29 s( 14.96%)p 5.69( 85.04%) 613. (0.00003) RY ( 5) H 29 s( 3.69%)p26.08( 96.31%) 614. (0.00085) RY ( 1) H 30 s( 97.62%)p 0.02( 2.38%) 0.0032 0.9880 0.0021 0.0530 0.1345 0.0538 615. (0.00009) RY ( 2) H 30 s( 68.13%)p 0.47( 31.87%) 616. (0.00005) RY ( 3) H 30 s( 2.22%)p44.01( 97.78%) 617. (0.00004) RY ( 4) H 30 s( 13.23%)p 6.56( 86.77%) 618. (0.00002) RY ( 5) H 30 s( 18.86%)p 4.30( 81.14%) 619. (0.00088) RY ( 1) H 31 s( 98.25%)p 0.02( 1.75%) 0.0023 0.9912 0.0034 0.0667 0.1115 0.0245 620. (0.00009) RY ( 2) H 31 s( 70.41%)p 0.42( 29.59%) 621. (0.00007) RY ( 3) H 31 s( 1.31%)p75.52( 98.69%) 622. (0.00004) RY ( 4) H 31 s( 15.42%)p 5.48( 84.58%) 623. (0.00003) RY ( 5) H 31 s( 14.67%)p 5.82( 85.33%) 624. (0.00136) RY ( 1) H 32 s( 98.08%)p 0.02( 1.92%) 0.0051 0.9903 -0.0122 -0.0721 0.0921 0.0740 625. (0.00028) RY ( 2) H 32 s( 70.96%)p 0.41( 29.04%) -0.0127 0.0852 0.8380 0.2223 -0.3855 -0.3039 626. (0.00018) RY ( 3) H 32 s( 0.12%)p99.99( 99.88%) 0.0013 -0.0084 0.0335 -0.1725 0.5916 -0.7868 627. (0.00003) RY ( 4) H 32 s( 0.25%)p99.99( 99.75%) 628. (0.00003) RY ( 5) H 32 s( 30.66%)p 2.26( 69.34%) 629. (0.00315) RY ( 1) C 33 s( 0.01%)p 1.00( 96.87%)d 0.03( 3.13%) 0.0000 0.0015 0.0069 -0.0047 -0.0001 -0.0006 0.1226 -0.0016 -0.0012 -0.0119 0.7851 -0.0406 0.0023 -0.0082 0.5788 -0.0169 -0.0005 -0.0874 0.0731 -0.0405 0.0754 -0.0097 -0.0461 0.0099 0.0360 0.0773 0.0370 630. (0.00097) RY ( 2) C 33 s( 0.06%)p99.99( 52.36%)d99.99( 47.58%) 0.0000 -0.0015 0.0180 -0.0008 0.0174 0.0011 0.1719 0.0294 -0.0072 0.0081 -0.4157 -0.1239 -0.0137 -0.0102 0.5132 0.2028 0.0117 0.3762 0.0218 -0.4673 0.0229 0.0138 0.1536 -0.1019 0.0395 0.2636 0.0985 631. (0.00041) RY ( 3) C 33 s( 3.06%)p18.28( 55.97%)d13.38( 40.97%) 0.0000 -0.0048 0.1515 -0.0119 0.0866 0.0315 0.5742 0.3514 -0.2587 0.0063 -0.0146 0.0675 0.0133 -0.0074 -0.1414 -0.1071 -0.0458 -0.0413 -0.0208 0.2192 0.1081 -0.1763 -0.1162 -0.4109 -0.2046 0.2629 0.1533 632. (0.00014) RY ( 4) C 33 s( 5.22%)p 5.17( 27.01%)d12.97( 67.76%) 0.0000 -0.0078 0.2221 -0.0532 -0.0063 -0.0032 0.3799 -0.1789 0.1855 0.0032 -0.0653 0.1960 0.0153 0.0029 -0.0531 0.1024 0.0563 -0.4730 -0.3144 -0.2661 -0.2147 -0.1270 -0.0748 0.3890 0.1344 0.1415 0.1645 633. (0.00013) RY ( 5) C 33 s( 2.80%)p11.65( 32.60%)d23.09( 64.60%) 0.0000 -0.0093 0.1519 -0.0668 -0.0189 -0.0013 0.4403 -0.2395 0.2244 0.0123 0.0100 -0.1177 -0.0484 -0.0010 -0.0719 -0.0406 0.0338 0.4377 0.2609 0.1452 0.1641 -0.3418 -0.1240 0.2676 0.1045 -0.2841 -0.2072 634. (0.00005) RY ( 6) C 33 s( 46.41%)p 0.73( 34.09%)d 0.42( 19.50%) 635. (0.00005) RY ( 7) C 33 s( 6.16%)p 4.66( 28.71%)d10.57( 65.13%) 636. (0.00004) RY ( 8) C 33 s( 6.58%)p 3.76( 24.74%)d10.44( 68.68%) 637. (0.00002) RY ( 9) C 33 s( 24.80%)p 1.10( 27.38%)d 1.93( 47.81%) 638. (0.00001) RY (10) C 33 s( 3.79%)p19.82( 75.08%)d 5.58( 21.13%) 639. (0.00000) RY (11) C 33 s( 37.99%)p 0.85( 32.13%)d 0.79( 29.89%) 640. (0.00000) RY (12) C 33 s( 31.43%)p 1.11( 34.86%)d 1.07( 33.71%) 641. (0.00000) RY (13) C 33 s( 25.74%)p 2.32( 59.58%)d 0.57( 14.68%) 642. (0.00000) RY (14) C 33 s( 0.06%)p99.99( 90.82%)d99.99( 9.12%) 643. (0.00000) RY (15) C 33 s( 42.48%)p 0.46( 19.71%)d 0.89( 37.81%) 644. (0.00000) RY (16) C 33 s( 18.36%)p 2.70( 49.57%)d 1.75( 32.07%) 645. (0.00000) RY (17) C 33 s( 0.06%)p99.99( 6.63%)d99.99( 93.31%) 646. (0.00000) RY (18) C 33 s( 1.60%)p 5.80( 9.30%)d55.58( 89.10%) 647. (0.00000) RY (19) C 33 s( 13.05%)p 4.72( 61.65%)d 1.94( 25.30%) 648. (0.00000) RY (20) C 33 s( 26.46%)p 0.53( 14.15%)d 2.24( 59.39%) 649. (0.00000) RY (21) C 33 s( 3.86%)p16.85( 65.04%)d 8.05( 31.10%) 650. (0.00000) RY (22) C 33 s( 0.04%)p59.10( 2.09%)d99.99( 97.87%) 651. (0.00073) RY ( 1) H 34 s( 97.79%)p 0.02( 2.21%) 0.0026 0.9889 0.0072 -0.1453 0.0194 0.0240 652. (0.00010) RY ( 2) H 34 s( 40.14%)p 1.49( 59.86%) 653. (0.00005) RY ( 3) H 34 s( 5.61%)p16.83( 94.39%) 654. (0.00004) RY ( 4) H 34 s( 13.13%)p 6.61( 86.87%) 655. (0.00002) RY ( 5) H 34 s( 43.39%)p 1.30( 56.61%) 656. (0.00080) RY ( 1) H 35 s( 97.35%)p 0.03( 2.65%) 0.0020 0.9866 0.0105 -0.1537 0.0484 0.0225 657. (0.00011) RY ( 2) H 35 s( 42.20%)p 1.37( 57.80%) 0.0022 -0.1313 0.6362 -0.7420 0.1539 0.0608 658. (0.00005) RY ( 3) H 35 s( 0.34%)p99.99( 99.66%) 659. (0.00005) RY ( 4) H 35 s( 1.39%)p70.95( 98.61%) 660. (0.00001) RY ( 5) H 35 s( 58.77%)p 0.70( 41.23%) 661. (0.00067) RY ( 1) H 36 s( 97.22%)p 0.03( 2.78%) 0.0039 0.9860 0.0023 -0.1348 0.0778 0.0593 662. (0.00007) RY ( 2) H 36 s( 57.23%)p 0.75( 42.77%) 663. (0.00005) RY ( 3) H 36 s( 5.07%)p18.71( 94.93%) 664. (0.00003) RY ( 4) H 36 s( 16.63%)p 5.01( 83.37%) 665. (0.00002) RY ( 5) H 36 s( 23.90%)p 3.18( 76.10%) 666. (0.00118) RY ( 1) H 37 s( 97.50%)p 0.03( 2.50%) 0.0052 0.9872 -0.0168 -0.0987 -0.1155 -0.0442 667. (0.00028) RY ( 2) H 37 s( 67.08%)p 0.49( 32.92%) -0.0131 0.1025 0.8125 0.3721 0.3301 0.2859 668. (0.00017) RY ( 3) H 37 s( 0.53%)p99.99( 99.47%) -0.0014 0.0281 0.0671 -0.0901 0.6079 -0.7855 669. (0.00004) RY ( 4) H 37 s( 1.54%)p63.99( 98.46%) 670. (0.00003) RY ( 5) H 37 s( 33.42%)p 1.99( 66.58%) 671. (0.00292) RY ( 1) C 38 s( 0.12%)p99.99( 96.75%)d26.44( 3.14%) 0.0000 0.0040 0.0295 0.0173 0.0020 0.0089 -0.8827 0.0507 -0.0034 0.0092 -0.4164 0.0064 -0.0087 0.0047 -0.1080 0.0197 -0.0023 0.0015 0.0766 -0.0055 0.1022 -0.0249 0.0796 -0.0643 -0.0559 0.0249 -0.0132 672. (0.00091) RY ( 2) C 38 s( 2.16%)p28.79( 62.21%)d16.49( 35.63%) 0.0000 -0.0016 0.1434 -0.0252 0.0204 -0.0009 -0.2087 -0.0513 -0.0158 -0.0025 0.5528 0.1509 -0.0152 0.0160 -0.4438 -0.2201 0.0373 0.1662 0.1440 -0.0464 -0.1153 0.0787 0.0559 0.2250 -0.0063 0.4821 0.0079 673. (0.00063) RY ( 3) C 38 s( 33.03%)p 1.84( 60.78%)d 0.19( 6.19%) 0.0000 -0.0103 0.5740 -0.0174 0.0195 -0.0095 -0.2296 -0.0166 0.0007 0.0201 0.4107 0.0019 0.0438 0.0094 0.6188 -0.0277 -0.0006 -0.0822 0.0565 0.0161 0.0730 -0.0856 0.0837 0.0014 -0.0787 -0.1545 0.0444 674. (0.00026) RY ( 4) C 38 s( 22.29%)p 1.73( 38.45%)d 1.76( 39.25%) 0.0000 -0.0025 0.4679 0.0186 -0.0601 0.0115 0.1037 0.1057 0.1640 -0.0215 -0.1385 -0.3747 0.1476 -0.0134 -0.2669 -0.2584 0.1249 -0.1628 -0.0229 -0.2759 0.1053 0.4274 -0.1800 -0.2348 0.0562 -0.0443 0.0543 675. (0.00016) RY ( 5) C 38 s( 9.86%)p 1.96( 19.30%)d 7.18( 70.83%) 0.0000 0.0062 0.3078 0.0620 0.0000 -0.0154 0.0707 -0.3125 -0.0003 -0.0014 -0.1068 0.0788 -0.1869 0.0026 -0.0376 0.1494 -0.1176 0.1488 -0.2689 -0.0062 -0.1214 -0.2439 0.1320 -0.5568 0.2796 0.3334 -0.1511 676. (0.00010) RY ( 6) C 38 s( 11.77%)p 2.20( 25.94%)d 5.29( 62.29%) 0.0000 0.0071 0.3169 0.1282 -0.0274 -0.0098 0.1919 -0.0115 0.0844 -0.0086 -0.2364 0.1770 -0.2487 0.0104 -0.1737 0.1360 -0.1316 0.0159 0.0406 -0.4682 0.2037 -0.3170 0.1577 0.3707 -0.2722 -0.0414 0.1475 677. (0.00007) RY ( 7) C 38 s( 16.14%)p 1.86( 29.96%)d 3.34( 53.91%) 678. (0.00004) RY ( 8) C 38 s( 3.19%)p15.61( 49.78%)d14.74( 47.03%) 679. (0.00003) RY ( 9) C 38 s( 1.58%)p 9.90( 15.67%)d52.27( 82.74%) 680. (0.00002) RY (10) C 38 s( 8.44%)p 7.07( 59.69%)d 3.78( 31.88%) 681. (0.00001) RY (11) C 38 s( 8.61%)p 6.04( 51.97%)d 4.58( 39.42%) 682. (0.00001) RY (12) C 38 s( 55.10%)p 0.41( 22.32%)d 0.41( 22.58%) 683. (0.00000) RY (13) C 38 s( 39.42%)p 1.06( 41.69%)d 0.48( 18.89%) 684. (0.00000) RY (14) C 38 s( 25.61%)p 1.35( 34.68%)d 1.55( 39.71%) 685. (0.00000) RY (15) C 38 s( 1.30%)p56.99( 74.22%)d18.80( 24.48%) 686. (0.00000) RY (16) C 38 s( 1.34%)p28.73( 38.60%)d44.71( 60.06%) 687. (0.00000) RY (17) C 38 s( 42.17%)p 0.91( 38.46%)d 0.46( 19.36%) 688. (0.00000) RY (18) C 38 s( 1.37%)p40.33( 55.32%)d31.57( 43.31%) 689. (0.00000) RY (19) C 38 s( 1.19%)p31.14( 37.10%)d51.79( 61.71%) 690. (0.00000) RY (20) C 38 s( 14.19%)p 0.69( 9.84%)d 5.35( 75.97%) 691. (0.00000) RY (21) C 38 s( 1.11%)p28.20( 31.32%)d60.86( 67.57%) 692. (0.00000) RY (22) C 38 s( 0.03%)p99.99( 6.36%)d99.99( 93.61%) 693. (0.00094) RY ( 1) H 39 s( 99.30%)p 0.01( 0.70%) 0.0028 0.9965 0.0008 0.0393 -0.0432 -0.0600 694. (0.00010) RY ( 2) H 39 s( 68.37%)p 0.46( 31.63%) 695. (0.00008) RY ( 3) H 39 s( 4.58%)p20.83( 95.42%) 696. (0.00003) RY ( 4) H 39 s( 10.54%)p 8.49( 89.46%) 697. (0.00002) RY ( 5) H 39 s( 17.27%)p 4.79( 82.73%) 698. (0.00089) RY ( 1) H 40 s( 98.35%)p 0.02( 1.65%) 0.0025 0.9917 0.0035 0.0191 -0.0984 -0.0805 699. (0.00010) RY ( 2) H 40 s( 60.48%)p 0.65( 39.52%) 700. (0.00007) RY ( 3) H 40 s( 4.08%)p23.51( 95.92%) 701. (0.00003) RY ( 4) H 40 s( 9.70%)p 9.31( 90.30%) 702. (0.00003) RY ( 5) H 40 s( 27.44%)p 2.64( 72.56%) 703. (0.00081) RY ( 1) H 41 s( 97.67%)p 0.02( 2.33%) 0.0033 0.9883 0.0011 0.0010 -0.1134 -0.1019 704. (0.00008) RY ( 2) H 41 s( 68.06%)p 0.47( 31.94%) 705. (0.00004) RY ( 3) H 41 s( 2.41%)p40.48( 97.59%) 706. (0.00004) RY ( 4) H 41 s( 8.32%)p11.02( 91.68%) 707. (0.00002) RY ( 5) H 41 s( 23.59%)p 3.24( 76.41%) 708. (0.00311) RY ( 1) H 42 s( 99.78%)p 0.00( 0.22%) 0.0095 0.9988 -0.0027 0.0432 0.0162 0.0089 709. (0.00018) RY ( 2) H 42 s( 61.83%)p 0.62( 38.17%) 0.0176 0.0116 0.7860 -0.2622 -0.1857 0.5277 710. (0.00012) RY ( 3) H 42 s( 0.02%)p99.99( 99.98%) -0.0066 0.0062 0.0109 0.2576 -0.9410 -0.2192 711. (0.00007) RY ( 4) H 42 s( 37.03%)p 1.70( 62.97%) 712. (0.00004) RY ( 5) H 42 s( 1.44%)p68.38( 98.56%) 713. (0.00311) RY ( 1) H 43 s( 99.78%)p 0.00( 0.22%) 0.0095 0.9988 -0.0027 -0.0432 0.0164 -0.0090 714. (0.00018) RY ( 2) H 43 s( 61.86%)p 0.62( 38.14%) 0.0176 0.0116 0.7862 0.2618 -0.1879 -0.5268 715. (0.00012) RY ( 3) H 43 s( 0.02%)p99.99( 99.98%) -0.0066 0.0064 0.0097 -0.2578 -0.9403 0.2217 716. (0.00007) RY ( 4) H 43 s( 37.02%)p 1.70( 62.98%) 717. (0.00004) RY ( 5) H 43 s( 1.43%)p69.05( 98.57%) 718. (0.00094) RY ( 1) H 44 s( 99.30%)p 0.01( 0.70%) 0.0028 0.9965 0.0008 -0.0394 -0.0430 0.0596 719. (0.00010) RY ( 2) H 44 s( 68.40%)p 0.46( 31.60%) 720. (0.00008) RY ( 3) H 44 s( 4.59%)p20.77( 95.41%) 721. (0.00003) RY ( 4) H 44 s( 10.53%)p 8.50( 89.47%) 722. (0.00002) RY ( 5) H 44 s( 17.23%)p 4.80( 82.77%) 723. (0.00089) RY ( 1) H 45 s( 98.33%)p 0.02( 1.67%) 0.0025 0.9916 0.0036 -0.0195 -0.0983 0.0814 724. (0.00010) RY ( 2) H 45 s( 60.12%)p 0.66( 39.88%) 725. (0.00007) RY ( 3) H 45 s( 4.21%)p22.75( 95.79%) 726. (0.00003) RY ( 4) H 45 s( 9.76%)p 9.24( 90.24%) 727. (0.00003) RY ( 5) H 45 s( 27.62%)p 2.62( 72.38%) 728. (0.00081) RY ( 1) H 46 s( 97.68%)p 0.02( 2.32%) 0.0033 0.9883 0.0011 -0.0011 -0.1128 0.1024 729. (0.00008) RY ( 2) H 46 s( 67.95%)p 0.47( 32.05%) 730. (0.00004) RY ( 3) H 46 s( 2.41%)p40.54( 97.59%) 731. (0.00004) RY ( 4) H 46 s( 8.29%)p11.07( 91.71%) 732. (0.00002) RY ( 5) H 46 s( 23.73%)p 3.21( 76.27%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 23. LP ( 1) N 18 -- -- 12.3 192.0 -- -- -- -- 24. LP ( 1) N 21 -- -- 167.7 347.1 -- -- -- -- 29. BD ( 1) C 2- C 3 114.6 130.5 -- -- -- 63.9 309.3 1.9 30. BD ( 1) C 2- C 7 102.3 0.4 -- -- -- 77.0 181.6 1.4 31. BD ( 2) C 2- C 7 102.3 0.4 39.0 72.6 88.7 38.0 76.5 88.7 32. BD ( 1) C 3- C 4 125.6 61.3 129.0 64.3 4.1 56.7 240.0 2.5 33. BD ( 2) C 3- C 4 125.6 61.3 40.9 74.1 85.4 31.7 74.7 85.4 34. BD ( 1) C 3- N 18 75.1 181.3 -- -- -- 106.1 1.2 1.2 35. BD ( 1) C 4- C 5 99.9 359.1 -- -- -- 80.1 178.0 1.1 36. BD ( 1) C 4- C 14 112.2 126.0 112.6 127.0 1.1 -- -- -- 37. BD ( 1) C 5- C 6 67.8 310.5 68.9 311.2 1.2 113.7 128.4 2.5 38. BD ( 2) C 5- C 6 67.8 310.5 34.6 72.8 88.3 37.2 76.6 88.3 40. BD ( 1) C 6- C 7 53.6 239.5 53.6 242.2 2.2 126.8 57.5 1.6 49. BD ( 1) N 18- C 19 133.8 180.4 133.2 173.4 5.1 45.3 7.3 5.0 50. BD ( 2) N 18- C 19 133.8 180.4 96.0 267.3 83.6 84.3 275.1 82.7 51. BD ( 1) C 19- C 20 73.8 180.0 72.3 180.3 1.5 107.7 359.7 1.5 52. BD ( 1) C 19- H 43 170.0 352.1 168.2 355.9 2.0 -- -- -- 53. BD ( 1) C 20- N 21 133.8 179.8 134.7 172.9 5.0 46.8 6.8 5.1 54. BD ( 2) C 20- N 21 133.8 179.8 95.5 264.9 82.7 83.8 272.7 83.6 55. BD ( 1) C 20- H 42 9.9 186.9 11.8 183.2 2.0 -- -- -- 56. BD ( 1) N 21- C 22 75.1 178.7 73.9 178.7 1.2 -- -- -- 57. BD ( 1) C 22- C 23 114.5 229.5 116.1 230.7 1.9 -- -- -- 58. BD ( 1) C 22- C 27 54.4 118.7 51.1 115.7 4.1 123.3 300.0 2.5 59. BD ( 2) C 22- C 27 54.4 118.7 139.1 105.9 85.4 148.4 105.3 85.4 60. BD ( 1) C 23- C 24 77.7 179.6 -- -- -- 103.0 358.4 1.4 61. BD ( 2) C 23- C 24 77.7 179.6 141.1 107.5 88.7 142.1 103.5 88.7 63. BD ( 1) C 24- C 25 53.7 120.5 53.3 122.4 1.6 126.3 297.7 2.2 65. BD ( 1) C 25- C 26 67.9 49.5 66.3 51.6 2.5 111.1 228.8 1.2 66. BD ( 2) C 25- C 26 67.9 49.5 142.9 103.2 88.3 145.4 107.2 88.4 68. BD ( 1) C 26- C 27 99.9 0.9 99.9 2.0 1.0 -- -- -- 70. BD ( 1) C 27- C 28 67.8 54.0 67.4 53.0 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 23. LP ( 1) N 18 84. BD*( 1) C 2- C 3 0.63 0.87 0.021 23. LP ( 1) N 18 87. BD*( 1) C 3- C 4 4.02 0.88 0.053 23. LP ( 1) N 18 88. BD*( 2) C 3- C 4 9.90 0.35 0.053 23. LP ( 1) N 18 106. BD*( 1) C 19- C 20 4.63 0.76 0.053 23. LP ( 1) N 18 107. BD*( 1) C 19- H 43 12.53 0.70 0.084 23. LP ( 1) N 18 179. RY ( 1) C 3 1.29 1.75 0.042 23. LP ( 1) N 18 375. RY ( 6) N 18 1.23 3.07 0.055 23. LP ( 1) N 18 392. RY ( 1) C 19 3.51 1.70 0.069 23. LP ( 1) N 18 393. RY ( 2) C 19 1.38 1.93 0.046 23. LP ( 1) N 18 394. RY ( 3) C 19 0.78 1.72 0.033 23. LP ( 1) N 18 400. RY ( 9) C 19 0.65 2.52 0.036 24. LP ( 1) N 21 106. BD*( 1) C 19- C 20 4.63 0.76 0.053 24. LP ( 1) N 21 110. BD*( 1) C 20- H 42 12.53 0.70 0.084 24. LP ( 1) N 21 112. BD*( 1) C 22- C 23 0.63 0.87 0.021 24. LP ( 1) N 21 113. BD*( 1) C 22- C 27 4.04 0.88 0.053 24. LP ( 1) N 21 114. BD*( 2) C 22- C 27 9.87 0.35 0.053 24. LP ( 1) N 21 414. RY ( 1) C 20 3.51 1.70 0.069 24. LP ( 1) N 21 415. RY ( 2) C 20 1.38 1.93 0.046 24. LP ( 1) N 21 416. RY ( 3) C 20 0.78 1.72 0.033 24. LP ( 1) N 21 422. RY ( 9) C 20 0.67 2.56 0.037 24. LP ( 1) N 21 441. RY ( 6) N 21 1.22 3.07 0.055 24. LP ( 1) N 21 458. RY ( 1) C 22 1.29 1.75 0.042 25. BD ( 1) C 1- C 2 84. BD*( 1) C 2- C 3 1.19 1.10 0.032 25. BD ( 1) C 1- C 2 85. BD*( 1) C 2- C 7 1.54 1.12 0.037 25. BD ( 1) C 1- C 2 87. BD*( 1) C 3- C 4 2.70 1.10 0.049 25. BD ( 1) C 1- C 2 89. BD*( 1) C 3- N 18 0.57 0.98 0.021 25. BD ( 1) C 1- C 2 95. BD*( 1) C 6- C 7 2.28 1.12 0.045 25. BD ( 1) C 1- C 2 179. RY ( 1) C 3 1.28 1.97 0.045 25. BD ( 1) C 1- C 2 180. RY ( 2) C 3 0.56 1.89 0.029 25. BD ( 1) C 1- C 2 265. RY ( 1) C 7 1.20 1.98 0.043 25. BD ( 1) C 1- C 2 266. RY ( 2) C 7 0.70 1.54 0.029 26. BD ( 1) C 1- H 44 85. BD*( 1) C 2- C 7 2.23 1.04 0.043 26. BD ( 1) C 1- H 44 86. BD*( 2) C 2- C 7 3.45 0.50 0.037 26. BD ( 1) C 1- H 44 159. RY ( 3) C 2 0.54 1.34 0.024 27. BD ( 1) C 1- H 45 85. BD*( 1) C 2- C 7 1.08 1.05 0.030 27. BD ( 1) C 1- H 45 86. BD*( 2) C 2- C 7 5.10 0.51 0.045 27. BD ( 1) C 1- H 45 159. RY ( 3) C 2 0.77 1.34 0.029 28. BD ( 1) C 1- H 46 84. BD*( 1) C 2- C 3 3.90 1.03 0.056 29. BD ( 1) C 2- C 3 80. BD*( 1) C 1- C 2 1.15 1.01 0.030 29. BD ( 1) C 2- C 3 83. BD*( 1) C 1- H 46 0.66 0.99 0.023 29. BD ( 1) C 2- C 3 85. BD*( 1) C 2- C 7 2.38 1.17 0.047 29. BD ( 1) C 2- C 3 87. BD*( 1) C 3- C 4 3.22 1.15 0.054 29. BD ( 1) C 2- C 3 89. BD*( 1) C 3- N 18 1.40 1.03 0.034 29. BD ( 1) C 2- C 3 91. BD*( 1) C 4- C 14 2.80 0.99 0.047 29. BD ( 1) C 2- C 3 97. BD*( 1) C 7- H 8 2.24 1.02 0.043 29. BD ( 1) C 2- C 3 104. BD*( 1) N 18- C 19 1.79 1.21 0.041 29. BD ( 1) C 2- C 3 105. BD*( 2) N 18- C 19 0.75 0.60 0.019 29. BD ( 1) C 2- C 3 135. RY ( 1) C 1 0.95 1.36 0.032 29. BD ( 1) C 2- C 3 200. RY ( 1) C 4 1.33 2.01 0.046 29. BD ( 1) C 2- C 3 265. RY ( 1) C 7 1.18 2.02 0.044 29. BD ( 1) C 2- C 3 266. RY ( 2) C 7 0.62 1.58 0.028 29. BD ( 1) C 2- C 3 371. RY ( 2) N 18 0.85 1.53 0.032 30. BD ( 1) C 2- C 7 80. BD*( 1) C 1- C 2 1.42 1.01 0.034 30. BD ( 1) C 2- C 7 84. BD*( 1) C 2- C 3 2.53 1.14 0.048 30. BD ( 1) C 2- C 7 89. BD*( 1) C 3- N 18 3.28 1.03 0.052 30. BD ( 1) C 2- C 7 95. BD*( 1) C 6- C 7 3.12 1.16 0.054 30. BD ( 1) C 2- C 7 96. BD*( 1) C 6- C 9 2.80 1.00 0.047 30. BD ( 1) C 2- C 7 97. BD*( 1) C 7- H 8 1.16 1.02 0.031 30. BD ( 1) C 2- C 7 135. RY ( 1) C 1 0.85 1.37 0.030 30. BD ( 1) C 2- C 7 160. RY ( 4) C 2 0.67 3.57 0.044 30. BD ( 1) C 2- C 7 179. RY ( 1) C 3 1.04 2.02 0.041 30. BD ( 1) C 2- C 7 180. RY ( 2) C 3 1.03 1.94 0.040 30. BD ( 1) C 2- C 7 186. RY ( 8) C 3 0.68 3.52 0.044 30. BD ( 1) C 2- C 7 243. RY ( 1) C 6 1.56 1.82 0.048 30. BD ( 1) C 2- C 7 244. RY ( 2) C 6 0.83 1.97 0.036 30. BD ( 1) C 2- C 7 248. RY ( 6) C 6 0.50 3.55 0.038 30. BD ( 1) C 2- C 7 284. RY (20) C 7 0.60 12.84 0.079 30. BD ( 1) C 2- C 7 286. RY ( 1) H 8 0.70 1.70 0.031 31. BD ( 2) C 2- C 7 81. BD*( 1) C 1- H 44 2.50 0.65 0.036 31. BD ( 2) C 2- C 7 82. BD*( 1) C 1- H 45 3.78 0.64 0.044 31. BD ( 2) C 2- C 7 88. BD*( 2) C 3- C 4 18.67 0.28 0.065 31. BD ( 2) C 2- C 7 93. BD*( 2) C 5- C 6 22.16 0.29 0.071 31. BD ( 2) C 2- C 7 136. RY ( 2) C 1 0.58 1.15 0.023 31. BD ( 2) C 2- C 7 185. RY ( 7) C 3 0.63 2.25 0.034 32. BD ( 1) C 3- C 4 80. BD*( 1) C 1- C 2 2.50 1.01 0.045 32. BD ( 1) C 3- C 4 84. BD*( 1) C 2- C 3 3.44 1.15 0.056 32. BD ( 1) C 3- C 4 89. BD*( 1) C 3- N 18 1.28 1.03 0.033 32. BD ( 1) C 3- C 4 90. BD*( 1) C 4- C 5 2.41 1.16 0.047 32. BD ( 1) C 3- C 4 91. BD*( 1) C 4- C 14 1.20 1.00 0.031 32. BD ( 1) C 3- C 4 94. BD*( 1) C 5- H 13 2.14 1.02 0.042 32. BD ( 1) C 3- C 4 103. BD*( 1) C 14- H 17 0.67 0.99 0.023 32. BD ( 1) C 3- C 4 105. BD*( 2) N 18- C 19 1.12 0.60 0.023 32. BD ( 1) C 3- C 4 157. RY ( 1) C 2 1.56 2.00 0.050 32. BD ( 1) C 3- C 4 163. RY ( 7) C 2 0.63 3.98 0.045 32. BD ( 1) C 3- C 4 222. RY ( 1) C 5 1.04 2.08 0.042 32. BD ( 1) C 3- C 4 226. RY ( 5) C 5 0.59 3.14 0.038 32. BD ( 1) C 3- C 4 333. RY ( 1) C 14 0.76 1.37 0.029 32. BD ( 1) C 3- C 4 371. RY ( 2) N 18 0.92 1.54 0.034 33. BD ( 2) C 3- C 4 86. BD*( 2) C 2- C 7 20.71 0.29 0.069 33. BD ( 2) C 3- C 4 93. BD*( 2) C 5- C 6 18.66 0.29 0.066 33. BD ( 2) C 3- C 4 101. BD*( 1) C 14- H 15 3.52 0.64 0.042 33. BD ( 2) C 3- C 4 102. BD*( 1) C 14- H 16 1.19 0.65 0.025 33. BD ( 2) C 3- C 4 103. BD*( 1) C 14- H 17 0.62 0.65 0.018 33. BD ( 2) C 3- C 4 104. BD*( 1) N 18- C 19 0.87 0.87 0.025 33. BD ( 2) C 3- C 4 105. BD*( 2) N 18- C 19 7.51 0.26 0.040 33. BD ( 2) C 3- C 4 159. RY ( 3) C 2 0.58 1.12 0.023 33. BD ( 2) C 3- C 4 224. RY ( 3) C 5 1.66 0.77 0.032 33. BD ( 2) C 3- C 4 334. RY ( 2) C 14 0.73 1.22 0.027 33. BD ( 2) C 3- C 4 372. RY ( 3) N 18 0.71 1.82 0.032 34. BD ( 1) C 3- N 18 84. BD*( 1) C 2- C 3 1.43 1.23 0.037 34. BD ( 1) C 3- N 18 85. BD*( 1) C 2- C 7 1.59 1.25 0.040 34. BD ( 1) C 3- N 18 87. BD*( 1) C 3- C 4 1.39 1.23 0.037 34. BD ( 1) C 3- N 18 90. BD*( 1) C 4- C 5 1.21 1.24 0.035 34. BD ( 1) C 3- N 18 104. BD*( 1) N 18- C 19 0.79 1.29 0.028 34. BD ( 1) C 3- N 18 106. BD*( 1) C 19- C 20 3.07 1.11 0.052 34. BD ( 1) C 3- N 18 157. RY ( 1) C 2 1.23 2.07 0.045 34. BD ( 1) C 3- N 18 200. RY ( 1) C 4 0.70 2.09 0.034 34. BD ( 1) C 3- N 18 393. RY ( 2) C 19 1.47 2.29 0.052 34. BD ( 1) C 3- N 18 394. RY ( 3) C 19 1.18 2.07 0.044 35. BD ( 1) C 4- C 5 87. BD*( 1) C 3- C 4 2.64 1.15 0.049 35. BD ( 1) C 4- C 5 89. BD*( 1) C 3- N 18 4.11 1.03 0.058 35. BD ( 1) C 4- C 5 91. BD*( 1) C 4- C 14 1.43 0.99 0.034 35. BD ( 1) C 4- C 5 92. BD*( 1) C 5- C 6 3.25 1.16 0.055 35. BD ( 1) C 4- C 5 94. BD*( 1) C 5- H 13 1.05 1.02 0.029 35. BD ( 1) C 4- C 5 96. BD*( 1) C 6- C 9 2.81 1.00 0.047 35. BD ( 1) C 4- C 5 102. BD*( 1) C 14- H 16 0.66 0.98 0.023 35. BD ( 1) C 4- C 5 179. RY ( 1) C 3 1.67 2.02 0.052 35. BD ( 1) C 4- C 5 181. RY ( 3) C 3 1.19 1.92 0.043 35. BD ( 1) C 4- C 5 187. RY ( 9) C 3 0.89 2.99 0.046 35. BD ( 1) C 4- C 5 203. RY ( 4) C 4 1.23 3.55 0.059 35. BD ( 1) C 4- C 5 238. RY (17) C 5 0.61 10.13 0.070 35. BD ( 1) C 4- C 5 241. RY (20) C 5 0.57 10.22 0.068 35. BD ( 1) C 4- C 5 243. RY ( 1) C 6 1.49 1.82 0.047 35. BD ( 1) C 4- C 5 244. RY ( 2) C 6 0.90 1.97 0.038 35. BD ( 1) C 4- C 5 328. RY ( 1) H 13 0.74 1.64 0.031 35. BD ( 1) C 4- C 5 333. RY ( 1) C 14 1.14 1.36 0.035 36. BD ( 1) C 4- C 14 84. BD*( 1) C 2- C 3 2.50 1.10 0.047 36. BD ( 1) C 4- C 14 87. BD*( 1) C 3- C 4 1.20 1.10 0.032 36. BD ( 1) C 4- C 14 90. BD*( 1) C 4- C 5 1.54 1.11 0.037 36. BD ( 1) C 4- C 14 92. BD*( 1) C 5- C 6 2.44 1.12 0.047 36. BD ( 1) C 4- C 14 179. RY ( 1) C 3 1.59 1.97 0.050 36. BD ( 1) C 4- C 14 183. RY ( 5) C 3 0.91 2.61 0.044 36. BD ( 1) C 4- C 14 222. RY ( 1) C 5 1.53 2.03 0.050 36. BD ( 1) C 4- C 14 223. RY ( 2) C 5 0.78 1.45 0.030 37. BD ( 1) C 5- C 6 90. BD*( 1) C 4- C 5 3.23 1.16 0.055 37. BD ( 1) C 5- C 6 91. BD*( 1) C 4- C 14 2.55 1.00 0.045 37. BD ( 1) C 5- C 6 94. BD*( 1) C 5- H 13 1.02 1.02 0.029 37. BD ( 1) C 5- C 6 95. BD*( 1) C 6- C 7 2.19 1.16 0.045 37. BD ( 1) C 5- C 6 96. BD*( 1) C 6- C 9 1.34 1.00 0.033 37. BD ( 1) C 5- C 6 97. BD*( 1) C 7- H 8 2.57 1.02 0.046 37. BD ( 1) C 5- C 6 99. BD*( 1) C 9- H 11 0.61 0.98 0.022 37. BD ( 1) C 5- C 6 200. RY ( 1) C 4 1.32 2.01 0.046 37. BD ( 1) C 5- C 6 201. RY ( 2) C 4 1.05 1.92 0.040 37. BD ( 1) C 5- C 6 205. RY ( 6) C 4 0.56 4.62 0.045 37. BD ( 1) C 5- C 6 241. RY (20) C 5 0.50 10.22 0.064 37. BD ( 1) C 5- C 6 265. RY ( 1) C 7 1.53 2.02 0.050 37. BD ( 1) C 5- C 6 291. RY ( 1) C 9 1.01 1.24 0.032 37. BD ( 1) C 5- C 6 328. RY ( 1) H 13 0.60 1.64 0.028 38. BD ( 2) C 5- C 6 86. BD*( 2) C 2- C 7 18.12 0.29 0.064 38. BD ( 2) C 5- C 6 88. BD*( 2) C 3- C 4 22.35 0.28 0.071 38. BD ( 2) C 5- C 6 99. BD*( 1) C 9- H 11 1.80 0.64 0.030 38. BD ( 2) C 5- C 6 100. BD*( 1) C 9- H 12 3.82 0.64 0.044 38. BD ( 2) C 5- C 6 267. RY ( 3) C 7 1.92 0.79 0.035 38. BD ( 2) C 5- C 6 292. RY ( 2) C 9 0.66 1.20 0.025 39. BD ( 1) C 5- H 13 87. BD*( 1) C 3- C 4 3.73 1.04 0.056 39. BD ( 1) C 5- H 13 90. BD*( 1) C 4- C 5 0.70 1.05 0.024 39. BD ( 1) C 5- H 13 92. BD*( 1) C 5- C 6 0.60 1.06 0.022 39. BD ( 1) C 5- H 13 95. BD*( 1) C 6- C 7 3.65 1.05 0.055 39. BD ( 1) C 5- H 13 200. RY ( 1) C 4 0.92 1.90 0.037 39. BD ( 1) C 5- H 13 243. RY ( 1) C 6 1.09 1.71 0.039 40. BD ( 1) C 6- C 7 80. BD*( 1) C 1- C 2 2.77 1.00 0.047 40. BD ( 1) C 6- C 7 85. BD*( 1) C 2- C 7 3.05 1.16 0.053 40. BD ( 1) C 6- C 7 92. BD*( 1) C 5- C 6 2.20 1.16 0.045 40. BD ( 1) C 6- C 7 94. BD*( 1) C 5- H 13 2.62 1.02 0.046 40. BD ( 1) C 6- C 7 96. BD*( 1) C 6- C 9 1.20 1.00 0.031 40. BD ( 1) C 6- C 7 97. BD*( 1) C 7- H 8 1.00 1.02 0.029 40. BD ( 1) C 6- C 7 98. BD*( 1) C 9- H 10 0.71 0.98 0.024 40. BD ( 1) C 6- C 7 157. RY ( 1) C 2 0.87 1.99 0.037 40. BD ( 1) C 6- C 7 158. RY ( 2) C 2 1.57 1.82 0.048 40. BD ( 1) C 6- C 7 222. RY ( 1) C 5 1.48 2.07 0.049 40. BD ( 1) C 6- C 7 284. RY (20) C 7 0.53 12.84 0.074 40. BD ( 1) C 6- C 7 286. RY ( 1) H 8 0.63 1.69 0.029 40. BD ( 1) C 6- C 7 291. RY ( 1) C 9 1.13 1.24 0.033 41. BD ( 1) C 6- C 9 85. BD*( 1) C 2- C 7 2.13 1.12 0.044 41. BD ( 1) C 6- C 9 90. BD*( 1) C 4- C 5 2.29 1.11 0.045 41. BD ( 1) C 6- C 9 92. BD*( 1) C 5- C 6 1.45 1.12 0.036 41. BD ( 1) C 6- C 9 95. BD*( 1) C 6- C 7 1.31 1.12 0.034 41. BD ( 1) C 6- C 9 222. RY ( 1) C 5 1.63 2.03 0.051 41. BD ( 1) C 6- C 9 223. RY ( 2) C 5 0.53 1.44 0.025 41. BD ( 1) C 6- C 9 265. RY ( 1) C 7 1.68 1.98 0.051 41. BD ( 1) C 6- C 9 286. RY ( 1) H 8 0.63 1.65 0.029 41. BD ( 1) C 6- C 9 328. RY ( 1) H 13 0.58 1.60 0.027 42. BD ( 1) C 7- H 8 84. BD*( 1) C 2- C 3 3.80 1.03 0.056 42. BD ( 1) C 7- H 8 85. BD*( 1) C 2- C 7 0.77 1.06 0.025 42. BD ( 1) C 7- H 8 92. BD*( 1) C 5- C 6 3.56 1.06 0.055 42. BD ( 1) C 7- H 8 95. BD*( 1) C 6- C 7 0.56 1.05 0.022 42. BD ( 1) C 7- H 8 157. RY ( 1) C 2 0.99 1.88 0.039 42. BD ( 1) C 7- H 8 162. RY ( 6) C 2 0.55 4.42 0.044 42. BD ( 1) C 7- H 8 243. RY ( 1) C 6 1.18 1.71 0.040 42. BD ( 1) C 7- H 8 286. RY ( 1) H 8 0.50 1.59 0.025 43. BD ( 1) C 9- H 10 93. BD*( 2) C 5- C 6 0.66 0.51 0.016 43. BD ( 1) C 9- H 10 95. BD*( 1) C 6- C 7 3.52 1.05 0.054 43. BD ( 1) C 9- H 10 244. RY ( 2) C 6 0.50 1.86 0.027 44. BD ( 1) C 9- H 11 92. BD*( 1) C 5- C 6 2.91 1.05 0.049 44. BD ( 1) C 9- H 11 93. BD*( 2) C 5- C 6 1.98 0.51 0.028 45. BD ( 1) C 9- H 12 92. BD*( 1) C 5- C 6 0.59 1.05 0.022 45. BD ( 1) C 9- H 12 93. BD*( 2) C 5- C 6 5.64 0.51 0.048 45. BD ( 1) C 9- H 12 245. RY ( 3) C 6 0.85 1.40 0.031 46. BD ( 1) C 14- H 15 88. BD*( 2) C 3- C 4 5.25 0.51 0.046 46. BD ( 1) C 14- H 15 90. BD*( 1) C 4- C 5 0.54 1.04 0.021 46. BD ( 1) C 14- H 15 202. RY ( 3) C 4 0.85 1.41 0.031 47. BD ( 1) C 14- H 16 88. BD*( 2) C 3- C 4 2.01 0.51 0.029 47. BD ( 1) C 14- H 16 90. BD*( 1) C 4- C 5 2.61 1.04 0.047 48. BD ( 1) C 14- H 17 87. BD*( 1) C 3- C 4 3.78 1.04 0.056 48. BD ( 1) C 14- H 17 88. BD*( 2) C 3- C 4 0.88 0.51 0.019 49. BD ( 1) N 18- C 19 84. BD*( 1) C 2- C 3 1.34 1.33 0.038 49. BD ( 1) N 18- C 19 88. BD*( 2) C 3- C 4 0.50 0.80 0.018 49. BD ( 1) N 18- C 19 89. BD*( 1) C 3- N 18 1.11 1.21 0.033 49. BD ( 1) N 18- C 19 106. BD*( 1) C 19- C 20 1.19 1.21 0.034 49. BD ( 1) N 18- C 19 107. BD*( 1) C 19- H 43 0.53 1.15 0.022 49. BD ( 1) N 18- C 19 108. BD*( 1) C 20- N 21 0.87 1.39 0.031 49. BD ( 1) N 18- C 19 179. RY ( 1) C 3 0.95 2.20 0.041 49. BD ( 1) N 18- C 19 180. RY ( 2) C 3 2.37 2.12 0.063 49. BD ( 1) N 18- C 19 414. RY ( 1) C 20 1.47 2.15 0.050 49. BD ( 1) N 18- C 19 415. RY ( 2) C 20 0.59 2.38 0.033 50. BD ( 2) N 18- C 19 84. BD*( 1) C 2- C 3 2.22 0.90 0.040 50. BD ( 2) N 18- C 19 87. BD*( 1) C 3- C 4 2.27 0.90 0.040 50. BD ( 2) N 18- C 19 88. BD*( 2) C 3- C 4 6.84 0.38 0.045 50. BD ( 2) N 18- C 19 109. BD*( 2) C 20- N 21 12.00 0.35 0.058 50. BD ( 2) N 18- C 19 181. RY ( 3) C 3 0.96 1.68 0.036 50. BD ( 2) N 18- C 19 417. RY ( 4) C 20 0.68 1.30 0.026 51. BD ( 1) C 19- C 20 89. BD*( 1) C 3- N 18 3.99 1.04 0.057 51. BD ( 1) C 19- C 20 104. BD*( 1) N 18- C 19 1.33 1.22 0.036 51. BD ( 1) C 19- C 20 108. BD*( 1) C 20- N 21 1.33 1.22 0.036 51. BD ( 1) C 19- C 20 111. BD*( 1) N 21- C 22 3.99 1.04 0.057 51. BD ( 1) C 19- C 20 370. RY ( 1) N 18 1.76 1.50 0.046 51. BD ( 1) C 19- C 20 436. RY ( 1) N 21 1.76 1.50 0.046 52. BD ( 1) C 19- H 43 110. BD*( 1) C 20- H 42 2.36 0.90 0.041 52. BD ( 1) C 19- H 43 370. RY ( 1) N 18 1.70 1.42 0.044 52. BD ( 1) C 19- H 43 374. RY ( 5) N 18 0.58 2.10 0.031 52. BD ( 1) C 19- H 43 375. RY ( 6) N 18 0.51 3.27 0.036 52. BD ( 1) C 19- H 43 396. RY ( 5) C 19 0.62 3.08 0.039 52. BD ( 1) C 19- H 43 398. RY ( 7) C 19 0.88 6.00 0.065 52. BD ( 1) C 19- H 43 400. RY ( 9) C 19 0.61 2.72 0.036 52. BD ( 1) C 19- H 43 403. RY (12) C 19 0.96 4.57 0.059 52. BD ( 1) C 19- H 43 407. RY (16) C 19 0.51 3.94 0.040 52. BD ( 1) C 19- H 43 411. RY (20) C 19 0.81 5.58 0.060 52. BD ( 1) C 19- H 43 420. RY ( 7) C 20 0.93 5.99 0.067 53. BD ( 1) C 20- N 21 104. BD*( 1) N 18- C 19 0.87 1.39 0.031 53. BD ( 1) C 20- N 21 106. BD*( 1) C 19- C 20 1.19 1.21 0.034 53. BD ( 1) C 20- N 21 110. BD*( 1) C 20- H 42 0.53 1.15 0.022 53. BD ( 1) C 20- N 21 111. BD*( 1) N 21- C 22 1.11 1.21 0.033 53. BD ( 1) C 20- N 21 112. BD*( 1) C 22- C 23 1.34 1.33 0.038 53. BD ( 1) C 20- N 21 392. RY ( 1) C 19 1.47 2.15 0.050 53. BD ( 1) C 20- N 21 393. RY ( 2) C 19 0.59 2.38 0.033 53. BD ( 1) C 20- N 21 458. RY ( 1) C 22 0.95 2.20 0.041 53. BD ( 1) C 20- N 21 459. RY ( 2) C 22 2.37 2.12 0.063 54. BD ( 2) C 20- N 21 105. BD*( 2) N 18- C 19 12.00 0.35 0.058 54. BD ( 2) C 20- N 21 112. BD*( 1) C 22- C 23 2.22 0.90 0.040 54. BD ( 2) C 20- N 21 113. BD*( 1) C 22- C 27 2.26 0.91 0.040 54. BD ( 2) C 20- N 21 114. BD*( 2) C 22- C 27 6.87 0.38 0.046 54. BD ( 2) C 20- N 21 395. RY ( 4) C 19 0.68 1.30 0.026 54. BD ( 2) C 20- N 21 460. RY ( 3) C 22 0.96 1.68 0.036 55. BD ( 1) C 20- H 42 107. BD*( 1) C 19- H 43 2.36 0.90 0.041 55. BD ( 1) C 20- H 42 398. RY ( 7) C 19 0.93 6.00 0.067 55. BD ( 1) C 20- H 42 418. RY ( 5) C 20 0.62 3.08 0.039 55. BD ( 1) C 20- H 42 420. RY ( 7) C 20 0.88 5.99 0.065 55. BD ( 1) C 20- H 42 422. RY ( 9) C 20 0.62 2.75 0.037 55. BD ( 1) C 20- H 42 425. RY (12) C 20 0.95 4.56 0.059 55. BD ( 1) C 20- H 42 429. RY (16) C 20 0.50 3.93 0.040 55. BD ( 1) C 20- H 42 433. RY (20) C 20 0.81 5.62 0.060 55. BD ( 1) C 20- H 42 436. RY ( 1) N 21 1.70 1.42 0.044 55. BD ( 1) C 20- H 42 440. RY ( 5) N 21 0.58 2.11 0.031 55. BD ( 1) C 20- H 42 441. RY ( 6) N 21 0.51 3.27 0.036 56. BD ( 1) N 21- C 22 106. BD*( 1) C 19- C 20 3.08 1.11 0.052 56. BD ( 1) N 21- C 22 108. BD*( 1) C 20- N 21 0.79 1.29 0.028 56. BD ( 1) N 21- C 22 112. BD*( 1) C 22- C 23 1.42 1.23 0.037 56. BD ( 1) N 21- C 22 113. BD*( 1) C 22- C 27 1.39 1.23 0.037 56. BD ( 1) N 21- C 22 115. BD*( 1) C 23- C 24 1.58 1.25 0.040 56. BD ( 1) N 21- C 22 123. BD*( 1) C 26- C 27 1.21 1.24 0.035 56. BD ( 1) N 21- C 22 415. RY ( 2) C 20 1.47 2.29 0.052 56. BD ( 1) N 21- C 22 416. RY ( 3) C 20 1.17 2.07 0.044 56. BD ( 1) N 21- C 22 479. RY ( 1) C 23 1.23 2.07 0.045 56. BD ( 1) N 21- C 22 565. RY ( 1) C 27 0.70 2.09 0.034 57. BD ( 1) C 22- C 23 108. BD*( 1) C 20- N 21 1.79 1.21 0.041 57. BD ( 1) C 22- C 23 109. BD*( 2) C 20- N 21 0.75 0.60 0.019 57. BD ( 1) C 22- C 23 111. BD*( 1) N 21- C 22 1.40 1.03 0.034 57. BD ( 1) C 22- C 23 113. BD*( 1) C 22- C 27 3.21 1.15 0.054 57. BD ( 1) C 22- C 23 115. BD*( 1) C 23- C 24 2.38 1.17 0.047 57. BD ( 1) C 22- C 23 117. BD*( 1) C 23- C 38 1.14 1.01 0.030 57. BD ( 1) C 22- C 23 119. BD*( 1) C 24- H 37 2.24 1.02 0.043 57. BD ( 1) C 22- C 23 125. BD*( 1) C 27- C 28 2.81 0.99 0.047 57. BD ( 1) C 22- C 23 134. BD*( 1) C 38- H 41 0.66 0.99 0.023 57. BD ( 1) C 22- C 23 437. RY ( 2) N 21 0.85 1.53 0.032 57. BD ( 1) C 22- C 23 501. RY ( 1) C 24 1.17 2.02 0.043 57. BD ( 1) C 22- C 23 502. RY ( 2) C 24 0.65 1.59 0.029 57. BD ( 1) C 22- C 23 565. RY ( 1) C 27 1.32 2.01 0.046 57. BD ( 1) C 22- C 23 671. RY ( 1) C 38 0.95 1.36 0.032 58. BD ( 1) C 22- C 27 109. BD*( 2) C 20- N 21 1.12 0.60 0.023 58. BD ( 1) C 22- C 27 111. BD*( 1) N 21- C 22 1.29 1.03 0.033 58. BD ( 1) C 22- C 27 112. BD*( 1) C 22- C 23 3.44 1.15 0.056 58. BD ( 1) C 22- C 27 117. BD*( 1) C 23- C 38 2.49 1.01 0.045 58. BD ( 1) C 22- C 27 123. BD*( 1) C 26- C 27 2.42 1.16 0.047 58. BD ( 1) C 22- C 27 124. BD*( 1) C 26- H 32 2.13 1.02 0.042 58. BD ( 1) C 22- C 27 125. BD*( 1) C 27- C 28 1.21 1.00 0.031 58. BD ( 1) C 22- C 27 127. BD*( 1) C 28- H 30 0.67 0.99 0.023 58. BD ( 1) C 22- C 27 437. RY ( 2) N 21 0.92 1.54 0.034 58. BD ( 1) C 22- C 27 479. RY ( 1) C 23 1.57 1.99 0.050 58. BD ( 1) C 22- C 27 485. RY ( 7) C 23 0.61 4.01 0.044 58. BD ( 1) C 22- C 27 544. RY ( 1) C 26 1.05 2.08 0.042 58. BD ( 1) C 22- C 27 548. RY ( 5) C 26 0.55 3.12 0.037 58. BD ( 1) C 22- C 27 587. RY ( 1) C 28 0.76 1.37 0.029 59. BD ( 2) C 22- C 27 108. BD*( 1) C 20- N 21 0.86 0.87 0.024 59. BD ( 2) C 22- C 27 109. BD*( 2) C 20- N 21 7.54 0.26 0.040 59. BD ( 2) C 22- C 27 116. BD*( 2) C 23- C 24 20.61 0.29 0.069 59. BD ( 2) C 22- C 27 121. BD*( 2) C 25- C 26 18.57 0.29 0.066 59. BD ( 2) C 22- C 27 126. BD*( 1) C 28- H 29 1.18 0.65 0.025 59. BD ( 2) C 22- C 27 127. BD*( 1) C 28- H 30 0.63 0.65 0.018 59. BD ( 2) C 22- C 27 128. BD*( 1) C 28- H 31 3.52 0.64 0.042 59. BD ( 2) C 22- C 27 438. RY ( 3) N 21 0.71 1.81 0.032 59. BD ( 2) C 22- C 27 481. RY ( 3) C 23 0.59 1.13 0.023 59. BD ( 2) C 22- C 27 546. RY ( 3) C 26 1.79 0.75 0.033 59. BD ( 2) C 22- C 27 588. RY ( 2) C 28 0.74 1.21 0.027 60. BD ( 1) C 23- C 24 111. BD*( 1) N 21- C 22 3.26 1.03 0.052 60. BD ( 1) C 23- C 24 112. BD*( 1) C 22- C 23 2.53 1.14 0.048 60. BD ( 1) C 23- C 24 117. BD*( 1) C 23- C 38 1.43 1.01 0.034 60. BD ( 1) C 23- C 24 118. BD*( 1) C 24- C 25 3.12 1.16 0.054 60. BD ( 1) C 23- C 24 119. BD*( 1) C 24- H 37 1.17 1.02 0.031 60. BD ( 1) C 23- C 24 122. BD*( 1) C 25- C 33 2.78 1.00 0.047 60. BD ( 1) C 23- C 24 458. RY ( 1) C 22 1.04 2.02 0.041 60. BD ( 1) C 23- C 24 459. RY ( 2) C 22 1.03 1.94 0.040 60. BD ( 1) C 23- C 24 465. RY ( 8) C 22 0.67 3.52 0.043 60. BD ( 1) C 23- C 24 482. RY ( 4) C 23 0.69 3.55 0.044 60. BD ( 1) C 23- C 24 517. RY (17) C 24 0.62 13.84 0.083 60. BD ( 1) C 23- C 24 522. RY ( 1) C 25 1.56 1.82 0.048 60. BD ( 1) C 23- C 24 523. RY ( 2) C 25 0.80 1.99 0.036 60. BD ( 1) C 23- C 24 527. RY ( 6) C 25 0.53 3.47 0.038 60. BD ( 1) C 23- C 24 666. RY ( 1) H 37 0.70 1.70 0.031 60. BD ( 1) C 23- C 24 671. RY ( 1) C 38 0.85 1.37 0.030 61. BD ( 2) C 23- C 24 114. BD*( 2) C 22- C 27 18.60 0.28 0.065 61. BD ( 2) C 23- C 24 121. BD*( 2) C 25- C 26 22.07 0.29 0.071 61. BD ( 2) C 23- C 24 132. BD*( 1) C 38- H 39 2.51 0.65 0.036 61. BD ( 2) C 23- C 24 133. BD*( 1) C 38- H 40 3.77 0.64 0.044 61. BD ( 2) C 23- C 24 464. RY ( 7) C 22 0.63 2.26 0.034 61. BD ( 2) C 23- C 24 672. RY ( 2) C 38 0.58 1.15 0.023 62. BD ( 1) C 23- C 38 111. BD*( 1) N 21- C 22 0.56 0.98 0.021 62. BD ( 1) C 23- C 38 112. BD*( 1) C 22- C 23 1.18 1.10 0.032 62. BD ( 1) C 23- C 38 113. BD*( 1) C 22- C 27 2.69 1.10 0.049 62. BD ( 1) C 23- C 38 115. BD*( 1) C 23- C 24 1.55 1.12 0.037 62. BD ( 1) C 23- C 38 118. BD*( 1) C 24- C 25 2.28 1.11 0.045 62. BD ( 1) C 23- C 38 458. RY ( 1) C 22 1.27 1.97 0.045 62. BD ( 1) C 23- C 38 459. RY ( 2) C 22 0.56 1.90 0.029 62. BD ( 1) C 23- C 38 501. RY ( 1) C 24 1.19 1.97 0.043 62. BD ( 1) C 23- C 38 502. RY ( 2) C 24 0.72 1.55 0.030 63. BD ( 1) C 24- C 25 115. BD*( 1) C 23- C 24 3.05 1.16 0.053 63. BD ( 1) C 24- C 25 117. BD*( 1) C 23- C 38 2.78 1.00 0.047 63. BD ( 1) C 24- C 25 119. BD*( 1) C 24- H 37 1.00 1.02 0.028 63. BD ( 1) C 24- C 25 120. BD*( 1) C 25- C 26 2.19 1.16 0.045 63. BD ( 1) C 24- C 25 122. BD*( 1) C 25- C 33 1.19 1.00 0.031 63. BD ( 1) C 24- C 25 124. BD*( 1) C 26- H 32 2.63 1.02 0.046 63. BD ( 1) C 24- C 25 131. BD*( 1) C 33- H 36 0.74 0.98 0.024 63. BD ( 1) C 24- C 25 479. RY ( 1) C 23 0.87 1.99 0.037 63. BD ( 1) C 24- C 25 480. RY ( 2) C 23 1.58 1.83 0.048 63. BD ( 1) C 24- C 25 517. RY (17) C 24 0.56 13.84 0.078 63. BD ( 1) C 24- C 25 544. RY ( 1) C 26 1.48 2.08 0.049 63. BD ( 1) C 24- C 25 545. RY ( 2) C 26 0.54 1.49 0.025 63. BD ( 1) C 24- C 25 629. RY ( 1) C 33 1.21 1.25 0.035 63. BD ( 1) C 24- C 25 666. RY ( 1) H 37 0.65 1.70 0.030 64. BD ( 1) C 24- H 37 112. BD*( 1) C 22- C 23 3.81 1.03 0.056 64. BD ( 1) C 24- H 37 115. BD*( 1) C 23- C 24 0.77 1.06 0.026 64. BD ( 1) C 24- H 37 118. BD*( 1) C 24- C 25 0.56 1.05 0.022 64. BD ( 1) C 24- H 37 120. BD*( 1) C 25- C 26 3.55 1.06 0.055 64. BD ( 1) C 24- H 37 479. RY ( 1) C 23 0.98 1.88 0.038 64. BD ( 1) C 24- H 37 484. RY ( 6) C 23 0.54 4.44 0.044 64. BD ( 1) C 24- H 37 522. RY ( 1) C 25 1.18 1.71 0.040 65. BD ( 1) C 25- C 26 118. BD*( 1) C 24- C 25 2.20 1.16 0.045 65. BD ( 1) C 25- C 26 119. BD*( 1) C 24- H 37 2.56 1.02 0.046 65. BD ( 1) C 25- C 26 122. BD*( 1) C 25- C 33 1.36 1.00 0.033 65. BD ( 1) C 25- C 26 123. BD*( 1) C 26- C 27 3.24 1.15 0.055 65. BD ( 1) C 25- C 26 124. BD*( 1) C 26- H 32 1.03 1.02 0.029 65. BD ( 1) C 25- C 26 125. BD*( 1) C 27- C 28 2.54 1.00 0.045 65. BD ( 1) C 25- C 26 129. BD*( 1) C 33- H 34 0.53 0.98 0.020 65. BD ( 1) C 25- C 26 501. RY ( 1) C 24 1.53 2.02 0.050 65. BD ( 1) C 25- C 26 563. RY (20) C 26 0.51 10.47 0.065 65. BD ( 1) C 25- C 26 565. RY ( 1) C 27 1.32 2.01 0.046 65. BD ( 1) C 25- C 26 566. RY ( 2) C 27 1.04 1.91 0.040 65. BD ( 1) C 25- C 26 570. RY ( 6) C 27 0.55 4.59 0.045 65. BD ( 1) C 25- C 26 624. RY ( 1) H 32 0.61 1.65 0.028 65. BD ( 1) C 25- C 26 629. RY ( 1) C 33 0.95 1.26 0.031 66. BD ( 2) C 25- C 26 114. BD*( 2) C 22- C 27 22.25 0.28 0.071 66. BD ( 2) C 25- C 26 116. BD*( 2) C 23- C 24 18.05 0.29 0.064 66. BD ( 2) C 25- C 26 129. BD*( 1) C 33- H 34 2.48 0.64 0.036 66. BD ( 2) C 25- C 26 130. BD*( 1) C 33- H 35 3.73 0.64 0.044 66. BD ( 2) C 25- C 26 503. RY ( 3) C 24 1.97 0.80 0.035 66. BD ( 2) C 25- C 26 630. RY ( 2) C 33 0.62 1.16 0.024 67. BD ( 1) C 25- C 33 115. BD*( 1) C 23- C 24 2.13 1.12 0.044 67. BD ( 1) C 25- C 33 118. BD*( 1) C 24- C 25 1.30 1.12 0.034 67. BD ( 1) C 25- C 33 120. BD*( 1) C 25- C 26 1.46 1.12 0.036 67. BD ( 1) C 25- C 33 123. BD*( 1) C 26- C 27 2.29 1.11 0.045 67. BD ( 1) C 25- C 33 501. RY ( 1) C 24 1.72 1.98 0.052 67. BD ( 1) C 25- C 33 544. RY ( 1) C 26 1.59 2.03 0.051 67. BD ( 1) C 25- C 33 545. RY ( 2) C 26 0.54 1.45 0.025 67. BD ( 1) C 25- C 33 624. RY ( 1) H 32 0.58 1.60 0.027 67. BD ( 1) C 25- C 33 666. RY ( 1) H 37 0.64 1.65 0.029 68. BD ( 1) C 26- C 27 111. BD*( 1) N 21- C 22 4.12 1.03 0.058 68. BD ( 1) C 26- C 27 113. BD*( 1) C 22- C 27 2.65 1.15 0.049 68. BD ( 1) C 26- C 27 120. BD*( 1) C 25- C 26 3.24 1.17 0.055 68. BD ( 1) C 26- C 27 122. BD*( 1) C 25- C 33 2.83 1.00 0.047 68. BD ( 1) C 26- C 27 124. BD*( 1) C 26- H 32 1.04 1.02 0.029 68. BD ( 1) C 26- C 27 125. BD*( 1) C 27- C 28 1.42 0.99 0.034 68. BD ( 1) C 26- C 27 126. BD*( 1) C 28- H 29 0.67 0.98 0.023 68. BD ( 1) C 26- C 27 458. RY ( 1) C 22 1.67 2.01 0.052 68. BD ( 1) C 26- C 27 460. RY ( 3) C 22 1.18 1.92 0.043 68. BD ( 1) C 26- C 27 466. RY ( 9) C 22 0.89 2.98 0.046 68. BD ( 1) C 26- C 27 522. RY ( 1) C 25 1.50 1.82 0.047 68. BD ( 1) C 26- C 27 523. RY ( 2) C 25 0.89 1.98 0.038 68. BD ( 1) C 26- C 27 562. RY (19) C 26 0.63 10.46 0.073 68. BD ( 1) C 26- C 27 563. RY (20) C 26 0.59 10.46 0.070 68. BD ( 1) C 26- C 27 568. RY ( 4) C 27 1.27 3.54 0.060 68. BD ( 1) C 26- C 27 587. RY ( 1) C 28 1.15 1.36 0.035 68. BD ( 1) C 26- C 27 624. RY ( 1) H 32 0.74 1.64 0.031 69. BD ( 1) C 26- H 32 113. BD*( 1) C 22- C 27 3.72 1.04 0.056 69. BD ( 1) C 26- H 32 118. BD*( 1) C 24- C 25 3.65 1.05 0.055 69. BD ( 1) C 26- H 32 120. BD*( 1) C 25- C 26 0.60 1.06 0.023 69. BD ( 1) C 26- H 32 123. BD*( 1) C 26- C 27 0.69 1.05 0.024 69. BD ( 1) C 26- H 32 522. RY ( 1) C 25 1.09 1.71 0.039 69. BD ( 1) C 26- H 32 565. RY ( 1) C 27 0.92 1.90 0.037 70. BD ( 1) C 27- C 28 112. BD*( 1) C 22- C 23 2.50 1.10 0.047 70. BD ( 1) C 27- C 28 113. BD*( 1) C 22- C 27 1.21 1.11 0.033 70. BD ( 1) C 27- C 28 120. BD*( 1) C 25- C 26 2.44 1.12 0.047 70. BD ( 1) C 27- C 28 123. BD*( 1) C 26- C 27 1.54 1.11 0.037 70. BD ( 1) C 27- C 28 458. RY ( 1) C 22 1.58 1.97 0.050 70. BD ( 1) C 27- C 28 462. RY ( 5) C 22 0.90 2.61 0.043 70. BD ( 1) C 27- C 28 544. RY ( 1) C 26 1.55 2.04 0.050 70. BD ( 1) C 27- C 28 545. RY ( 2) C 26 0.75 1.45 0.030 70. BD ( 1) C 27- C 28 572. RY ( 8) C 27 0.52 5.18 0.046 71. BD ( 1) C 28- H 29 114. BD*( 2) C 22- C 27 1.99 0.51 0.028 71. BD ( 1) C 28- H 29 123. BD*( 1) C 26- C 27 2.62 1.04 0.047 72. BD ( 1) C 28- H 30 113. BD*( 1) C 22- C 27 3.77 1.04 0.056 72. BD ( 1) C 28- H 30 114. BD*( 2) C 22- C 27 0.89 0.51 0.019 73. BD ( 1) C 28- H 31 114. BD*( 2) C 22- C 27 5.26 0.51 0.046 73. BD ( 1) C 28- H 31 123. BD*( 1) C 26- C 27 0.53 1.04 0.021 73. BD ( 1) C 28- H 31 567. RY ( 3) C 27 0.85 1.41 0.031 74. BD ( 1) C 33- H 34 120. BD*( 1) C 25- C 26 2.43 1.05 0.045 74. BD ( 1) C 33- H 34 121. BD*( 2) C 25- C 26 2.90 0.51 0.034 74. BD ( 1) C 33- H 34 524. RY ( 3) C 25 0.54 1.38 0.024 75. BD ( 1) C 33- H 35 120. BD*( 1) C 25- C 26 0.97 1.05 0.029 75. BD ( 1) C 33- H 35 121. BD*( 2) C 25- C 26 5.31 0.51 0.047 75. BD ( 1) C 33- H 35 524. RY ( 3) C 25 0.73 1.38 0.028 76. BD ( 1) C 33- H 36 118. BD*( 1) C 24- C 25 3.76 1.05 0.056 76. BD ( 1) C 33- H 36 523. RY ( 2) C 25 0.53 1.87 0.028 77. BD ( 1) C 38- H 39 115. BD*( 1) C 23- C 24 2.22 1.05 0.043 77. BD ( 1) C 38- H 39 116. BD*( 2) C 23- C 24 3.46 0.50 0.037 77. BD ( 1) C 38- H 39 481. RY ( 3) C 23 0.53 1.34 0.024 78. BD ( 1) C 38- H 40 115. BD*( 1) C 23- C 24 1.09 1.05 0.030 78. BD ( 1) C 38- H 40 116. BD*( 2) C 23- C 24 5.09 0.51 0.045 78. BD ( 1) C 38- H 40 481. RY ( 3) C 23 0.77 1.34 0.029 79. BD ( 1) C 38- H 41 112. BD*( 1) C 22- C 23 3.90 1.03 0.056 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C20H24N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16141 2. CR ( 1) C 2 1.99999 -10.18058 3. CR ( 1) C 3 1.99999 -10.20338 4. CR ( 1) C 4 1.99999 -10.18457 5. CR ( 1) C 5 1.99999 -10.16535 6. CR ( 1) C 6 1.99999 -10.17852 7. CR ( 1) C 7 1.99999 -10.16460 8. CR ( 1) C 9 1.99999 -10.16682 9. CR ( 1) C 14 1.99999 -10.16866 10. CR ( 1) N 18 1.99999 -14.32659 11. CR ( 1) C 19 1.99999 -10.22518 12. CR ( 1) C 20 1.99999 -10.22516 13. CR ( 1) N 21 1.99999 -14.32659 14. CR ( 1) C 22 1.99999 -10.20341 15. CR ( 1) C 23 1.99999 -10.18067 16. CR ( 1) C 24 1.99999 -10.16457 17. CR ( 1) C 25 1.99999 -10.17854 18. CR ( 1) C 26 1.99999 -10.16542 19. CR ( 1) C 27 1.99999 -10.18450 20. CR ( 1) C 28 1.99999 -10.16866 21. CR ( 1) C 33 1.99999 -10.16683 22. CR ( 1) C 38 1.99999 -10.16143 23. LP ( 1) N 18 1.88082 -0.31193 107(v),88(v),106(v),87(v) 392(v),393(v),179(v),375(g) 394(v),400(v),84(v) 24. LP ( 1) N 21 1.88091 -0.31193 110(v),114(v),106(v),113(v) 414(v),415(v),458(v),441(g) 416(v),422(v),112(v) 25. BD ( 1) C 1- C 2 1.98142 -0.53418 87(v),95(v),85(g),179(v) 265(v),84(g),266(v),89(v) 180(v) 26. BD ( 1) C 1- H 44 1.97891 -0.45866 86(v),85(v),159(v) 27. BD ( 1) C 1- H 45 1.97694 -0.46092 86(v),85(v),159(v) 28. BD ( 1) C 1- H 46 1.98932 -0.46417 84(v) 29. BD ( 1) C 2- C 3 1.96349 -0.57984 87(g),91(v),85(g),97(v) 104(v),89(g),200(v),265(v) 80(g),135(v),371(v),105(v) 83(v),266(v) 30. BD ( 1) C 2- C 7 1.97084 -0.58170 89(v),95(g),96(v),84(g) 243(v),80(g),97(g),179(v) 180(v),135(v),244(v),286(v) 186(v),160(g),284(g),248(v) 31. BD ( 2) C 2- C 7 1.67484 -0.24292 93(v),88(v),82(v),81(v) 185(v),136(v) 32. BD ( 1) C 3- C 4 1.96634 -0.58584 84(g),80(v),90(g),94(v) 157(v),89(g),91(g),105(v) 222(v),371(v),333(v),103(v) 163(v),226(v) 33. BD ( 2) C 3- C 4 1.63697 -0.24571 86(v),93(v),105(v),101(v) 224(v),102(v),104(v),334(v) 372(v),103(v),159(v) 34. BD ( 1) C 3- N 18 1.97767 -0.66452 106(v),85(v),393(v),84(g) 87(g),157(v),90(v),394(v) 104(g),200(v) 35. BD ( 1) C 4- C 5 1.96920 -0.57890 89(v),92(g),96(v),87(g) 179(v),243(v),91(g),203(g) 181(v),333(v),94(g),244(v) 187(v),328(v),102(v),238(g) 241(g) 36. BD ( 1) C 4- C 14 1.98191 -0.53803 84(v),92(v),179(v),90(g) 222(v),87(g),183(v),223(v) 37. BD ( 1) C 5- C 6 1.97198 -0.58110 90(g),97(v),91(v),95(g) 265(v),96(g),200(v),201(v) 94(g),291(v),99(v),328(v) 205(v),241(g) 38. BD ( 2) C 5- C 6 1.66118 -0.24210 88(v),86(v),100(v),267(v) 99(v),292(v) 39. BD ( 1) C 5- H 13 1.98003 -0.47280 87(v),95(v),243(v),200(v) 90(g),92(g) 40. BD ( 1) C 6- C 7 1.97156 -0.57844 85(g),80(v),94(v),92(g) 158(v),222(v),96(g),291(v) 97(g),157(v),98(v),286(v) 284(g) 41. BD ( 1) C 6- C 9 1.98290 -0.53711 90(v),85(v),265(v),222(v) 92(g),95(g),286(r),328(r) 223(v) 42. BD ( 1) C 7- H 8 1.98014 -0.47212 84(v),92(v),243(v),157(v) 85(g),95(g),162(v),286(g) 43. BD ( 1) C 9- H 10 1.98840 -0.46812 95(v),93(v),244(v) 44. BD ( 1) C 9- H 11 1.98550 -0.46742 92(v),93(v) 45. BD ( 1) C 9- H 12 1.97626 -0.46528 93(v),245(v),92(v) 46. BD ( 1) C 14- H 15 1.97785 -0.46932 88(v),202(v),90(v) 47. BD ( 1) C 14- H 16 1.98395 -0.46963 90(v),88(v) 48. BD ( 1) C 14- H 17 1.98721 -0.46891 87(v),88(v) 49. BD ( 1) N 18- C 19 1.98685 -0.76357 180(v),414(v),84(v),106(g) 89(g),179(v),108(v),415(v) 107(g),88(v) 50. BD ( 2) N 18- C 19 1.90706 -0.33763 109(v),88(v),87(v),84(v) 181(v),417(v) 51. BD ( 1) C 19- C 20 1.97728 -0.59272 89(v),111(v),436(v),370(v) 104(g),108(g) 52. BD ( 1) C 19- H 43 1.98625 -0.50832 110(v),370(v),403(g),420(v) 398(g),411(g),396(g),400(g) 374(v),407(g),375(v) 53. BD ( 1) C 20- N 21 1.98686 -0.76356 459(v),392(v),112(v),106(g) 111(g),458(v),104(v),393(v) 110(g) 54. BD ( 2) C 20- N 21 1.90694 -0.33761 105(v),114(v),113(v),112(v) 460(v),395(v) 55. BD ( 1) C 20- H 42 1.98624 -0.50830 107(v),436(v),425(g),398(v) 420(g),433(g),422(g),418(g) 440(v),441(v),429(g) 56. BD ( 1) N 21- C 22 1.97767 -0.66454 106(v),115(v),415(v),112(g) 113(g),479(v),123(v),416(v) 108(g),565(v) 57. BD ( 1) C 22- C 23 1.96348 -0.57958 113(g),125(v),115(g),119(v) 108(v),111(g),565(v),501(v) 117(g),671(v),437(v),109(v) 134(v),502(v) 58. BD ( 1) C 22- C 27 1.96637 -0.58610 112(g),117(v),123(g),124(v) 479(v),111(g),125(g),109(v) 544(v),437(v),587(v),127(v) 485(v),548(v) 59. BD ( 2) C 22- C 27 1.63938 -0.24591 116(v),121(v),109(v),128(v) 546(v),126(v),108(v),588(v) 438(v),127(v),481(v) 60. BD ( 1) C 23- C 24 1.97087 -0.58202 111(v),118(g),122(v),112(g) 522(v),117(g),119(g),458(v) 459(v),671(v),523(v),666(v) 482(g),465(v),517(g),527(v) 61. BD ( 2) C 23- C 24 1.67750 -0.24318 121(v),114(v),133(v),132(v) 464(v),672(v) 62. BD ( 1) C 23- C 38 1.98143 -0.53422 113(v),118(v),115(g),458(v) 501(v),112(g),502(v),111(v) 459(v) 63. BD ( 1) C 24- C 25 1.97150 -0.57811 115(g),117(v),124(v),120(g) 480(v),544(v),629(v),122(g) 119(g),479(v),131(v),666(v) 517(g),545(v) 64. BD ( 1) C 24- H 37 1.98010 -0.47213 112(v),120(v),522(v),479(v) 115(g),118(g),484(v) 65. BD ( 1) C 25- C 26 1.97206 -0.58146 123(g),119(v),125(v),118(g) 501(v),122(g),565(v),566(v) 124(g),629(v),624(v),570(v) 129(v),563(g) 66. BD ( 2) C 25- C 26 1.66398 -0.24228 114(v),116(v),130(v),129(v) 503(v),630(v) 67. BD ( 1) C 25- C 33 1.98290 -0.53712 123(v),115(v),501(v),544(v) 120(g),118(g),666(r),624(r) 545(v) 68. BD ( 1) C 26- C 27 1.96917 -0.57859 111(v),120(g),122(v),113(g) 458(v),522(v),125(g),568(g) 460(v),587(v),124(g),523(v) 466(v),624(v),126(v),562(g) 563(g) 69. BD ( 1) C 26- H 32 1.98006 -0.47283 113(v),118(v),522(v),565(v) 123(g),120(g) 70. BD ( 1) C 27- C 28 1.98190 -0.53801 112(v),120(v),458(v),544(v) 123(g),113(g),462(v),545(v) 572(g) 71. BD ( 1) C 28- H 29 1.98397 -0.46966 123(v),114(v) 72. BD ( 1) C 28- H 30 1.98718 -0.46889 113(v),114(v) 73. BD ( 1) C 28- H 31 1.97784 -0.46931 114(v),567(v),123(v) 74. BD ( 1) C 33- H 34 1.98330 -0.46698 121(v),120(v),524(v) 75. BD ( 1) C 33- H 35 1.97729 -0.46556 121(v),120(v),524(v) 76. BD ( 1) C 33- H 36 1.98959 -0.46831 118(v),523(v) 77. BD ( 1) C 38- H 39 1.97888 -0.45868 116(v),115(v),481(v) 78. BD ( 1) C 38- H 40 1.97697 -0.46094 116(v),115(v),481(v) 79. BD ( 1) C 38- H 41 1.98933 -0.46419 112(v) ------ non-Lewis ---------------------------------- 80. BD*( 1) C 1- C 2 0.01459 0.42577 81. BD*( 1) C 1- H 44 0.00878 0.41066 82. BD*( 1) C 1- H 45 0.01049 0.40164 83. BD*( 1) C 1- H 46 0.00588 0.40912 84. BD*( 1) C 2- C 3 0.03251 0.56283 85. BD*( 1) C 2- C 7 0.02016 0.58537 86. BD*( 2) C 2- C 7 0.33439 0.04569 87. BD*( 1) C 3- C 4 0.03607 0.56688 88. BD*( 2) C 3- C 4 0.39271 0.04027 89. BD*( 1) C 3- N 18 0.02640 0.44684 90. BD*( 1) C 4- C 5 0.02040 0.57413 91. BD*( 1) C 4- C 14 0.01480 0.41503 92. BD*( 1) C 5- C 6 0.02325 0.58534 93. BD*( 2) C 5- C 6 0.35284 0.04499 94. BD*( 1) C 5- H 13 0.01599 0.43764 95. BD*( 1) C 6- C 7 0.02339 0.58136 96. BD*( 1) C 6- C 9 0.01545 0.41808 97. BD*( 1) C 7- H 8 0.01591 0.43786 98. BD*( 1) C 9- H 10 0.00493 0.40084 99. BD*( 1) C 9- H 11 0.00654 0.39918 100. BD*( 1) C 9- H 12 0.01088 0.39403 101. BD*( 1) C 14- H 15 0.01091 0.39603 102. BD*( 1) C 14- H 16 0.00737 0.40297 103. BD*( 1) C 14- H 17 0.00685 0.40343 104. BD*( 1) N 18- C 19 0.00912 0.62671 105. BD*( 2) N 18- C 19 0.11889 0.01683 106. BD*( 1) C 19- C 20 0.03745 0.44408 107. BD*( 1) C 19- H 43 0.04344 0.39085 108. BD*( 1) C 20- N 21 0.00912 0.62670 109. BD*( 2) C 20- N 21 0.11905 0.01682 110. BD*( 1) C 20- H 42 0.04343 0.39093 111. BD*( 1) N 21- C 22 0.02639 0.44691 112. BD*( 1) C 22- C 23 0.03256 0.56195 113. BD*( 1) C 22- C 27 0.03604 0.56771 114. BD*( 2) C 22- C 27 0.39039 0.04046 115. BD*( 1) C 23- C 24 0.02008 0.58635 116. BD*( 2) C 23- C 24 0.33106 0.04587 117. BD*( 1) C 23- C 38 0.01459 0.42573 118. BD*( 1) C 24- C 25 0.02354 0.58054 119. BD*( 1) C 24- H 37 0.01588 0.43740 120. BD*( 1) C 25- C 26 0.02310 0.58678 121. BD*( 2) C 25- C 26 0.35044 0.04507 122. BD*( 1) C 25- C 33 0.01546 0.41808 123. BD*( 1) C 26- C 27 0.02047 0.57338 124. BD*( 1) C 26- H 32 0.01602 0.43810 125. BD*( 1) C 27- C 28 0.01480 0.41499 126. BD*( 1) C 28- H 29 0.00733 0.40304 127. BD*( 1) C 28- H 30 0.00689 0.40343 128. BD*( 1) C 28- H 31 0.01092 0.39601 129. BD*( 1) C 33- H 34 0.00763 0.39799 130. BD*( 1) C 33- H 35 0.01037 0.39463 131. BD*( 1) C 33- H 36 0.00433 0.40155 132. BD*( 1) C 38- H 39 0.00879 0.41061 133. BD*( 1) C 38- H 40 0.01048 0.40166 134. BD*( 1) C 38- H 41 0.00588 0.40911 135. RY ( 1) C 1 0.00292 0.78363 136. RY ( 2) C 1 0.00091 0.90945 137. RY ( 3) C 1 0.00062 1.06454 138. RY ( 4) C 1 0.00026 2.05419 139. RY ( 5) C 1 0.00016 1.61324 140. RY ( 6) C 1 0.00010 1.73589 141. RY ( 7) C 1 0.00007 2.82712 142. RY ( 8) C 1 0.00004 1.84203 143. RY ( 9) C 1 0.00003 1.65962 144. RY (10) C 1 0.00002 3.12587 145. RY (11) C 1 0.00001 1.78822 146. RY (12) C 1 0.00001 5.17256 147. RY (13) C 1 0.00000 2.84891 148. RY (14) C 1 0.00000 1.61740 149. RY (15) C 1 0.00000 1.73869 150. RY (16) C 1 0.00000 2.34208 151. RY (17) C 1 0.00000 8.90477 152. RY (18) C 1 0.00000 3.89300 153. RY (19) C 1 0.00000 3.30300 154. RY (20) C 1 0.00000 5.81428 155. RY (21) C 1 0.00000 3.22784 156. RY (22) C 1 0.00000 3.84084 157. RY ( 1) C 2 0.00503 1.40989 158. RY ( 2) C 2 0.00299 1.24491 159. RY ( 3) C 2 0.00146 0.87705 160. RY ( 4) C 2 0.00067 2.99266 161. RY ( 5) C 2 0.00062 2.05360 162. RY ( 6) C 2 0.00040 3.95144 163. RY ( 7) C 2 0.00025 3.39050 164. RY ( 8) C 2 0.00022 1.91489 165. RY ( 9) C 2 0.00018 1.63166 166. RY (10) C 2 0.00012 6.68937 167. RY (11) C 2 0.00007 2.64544 168. RY (12) C 2 0.00006 2.37443 169. RY (13) C 2 0.00003 3.14680 170. RY (14) C 2 0.00002 3.12900 171. RY (15) C 2 0.00002 3.37252 172. RY (16) C 2 0.00001 3.30044 173. RY (17) C 2 0.00001 2.47952 174. RY (18) C 2 0.00001 1.77436 175. RY (19) C 2 0.00000 3.87474 176. RY (20) C 2 0.00000 3.19453 177. RY (21) C 2 0.00000 6.58167 178. RY (22) C 2 0.00000 5.12459 179. RY ( 1) C 3 0.00711 1.43688 180. RY ( 2) C 3 0.00346 1.35831 181. RY ( 3) C 3 0.00178 1.34331 182. RY ( 4) C 3 0.00093 2.68903 183. RY ( 5) C 3 0.00078 2.07601 184. RY ( 6) C 3 0.00066 1.83600 185. RY ( 7) C 3 0.00054 2.00793 186. RY ( 8) C 3 0.00046 2.93693 187. RY ( 9) C 3 0.00042 2.41108 188. RY (10) C 3 0.00026 2.25287 189. RY (11) C 3 0.00017 1.95903 190. RY (12) C 3 0.00007 3.04885 191. RY (13) C 3 0.00005 2.13577 192. RY (14) C 3 0.00004 2.73085 193. RY (15) C 3 0.00003 3.15047 194. RY (16) C 3 0.00002 3.22408 195. RY (17) C 3 0.00001 3.13660 196. RY (18) C 3 0.00001 3.46719 197. RY (19) C 3 0.00000 3.53448 198. RY (20) C 3 0.00000 7.67610 199. RY (21) C 3 0.00000 13.00681 200. RY ( 1) C 4 0.00445 1.42622 201. RY ( 2) C 4 0.00285 1.33976 202. RY ( 3) C 4 0.00144 0.93772 203. RY ( 4) C 4 0.00074 2.97104 204. RY ( 5) C 4 0.00069 2.03149 205. RY ( 6) C 4 0.00042 4.03456 206. RY ( 7) C 4 0.00030 2.69283 207. RY ( 8) C 4 0.00019 4.36293 208. RY ( 9) C 4 0.00016 3.97417 209. RY (10) C 4 0.00011 2.89757 210. RY (11) C 4 0.00008 2.89128 211. RY (12) C 4 0.00005 2.17145 212. RY (13) C 4 0.00004 2.84517 213. RY (14) C 4 0.00003 2.70364 214. RY (15) C 4 0.00002 1.98023 215. RY (16) C 4 0.00002 3.77050 216. RY (17) C 4 0.00001 2.85124 217. RY (18) C 4 0.00001 3.30131 218. RY (19) C 4 0.00000 3.00522 219. RY (20) C 4 0.00000 4.70018 220. RY (21) C 4 0.00000 4.50140 221. RY (22) C 4 0.00000 2.93920 222. RY ( 1) C 5 0.00556 1.49286 223. RY ( 2) C 5 0.00234 0.90743 224. RY ( 3) C 5 0.00105 0.51994 225. RY ( 4) C 5 0.00055 2.25293 226. RY ( 5) C 5 0.00046 2.55465 227. RY ( 6) C 5 0.00033 2.89536 228. RY ( 7) C 5 0.00019 1.39385 229. RY ( 8) C 5 0.00015 1.98672 230. RY ( 9) C 5 0.00011 2.54387 231. RY (10) C 5 0.00006 1.02913 232. RY (11) C 5 0.00004 1.16094 233. RY (12) C 5 0.00002 2.15734 234. RY (13) C 5 0.00002 3.48517 235. RY (14) C 5 0.00001 1.83712 236. RY (15) C 5 0.00001 1.83319 237. RY (16) C 5 0.00000 2.76442 238. RY (17) C 5 0.00000 9.55397 239. RY (18) C 5 0.00000 5.84788 240. RY (19) C 5 0.00000 3.31718 241. RY (20) C 5 0.00000 9.63658 242. RY (21) C 5 0.00000 3.45946 243. RY ( 1) C 6 0.00599 1.24161 244. RY ( 2) C 6 0.00193 1.39165 245. RY ( 3) C 6 0.00145 0.93351 246. RY ( 4) C 6 0.00056 2.43018 247. RY ( 5) C 6 0.00041 3.51352 248. RY ( 6) C 6 0.00037 2.96828 249. RY ( 7) C 6 0.00022 1.76717 250. RY ( 8) C 6 0.00017 2.67318 251. RY ( 9) C 6 0.00015 3.22918 252. RY (10) C 6 0.00006 1.71778 253. RY (11) C 6 0.00005 2.83897 254. RY (12) C 6 0.00003 1.53103 255. RY (13) C 6 0.00002 1.98472 256. RY (14) C 6 0.00001 4.00193 257. RY (15) C 6 0.00001 3.05890 258. RY (16) C 6 0.00001 6.00420 259. RY (17) C 6 0.00000 2.17772 260. RY (18) C 6 0.00000 11.15108 261. RY (19) C 6 0.00000 3.84145 262. RY (20) C 6 0.00000 2.54109 263. RY (21) C 6 0.00000 2.31206 264. RY (22) C 6 0.00000 2.86757 265. RY ( 1) C 7 0.00552 1.44201 266. RY ( 2) C 7 0.00199 1.00239 267. RY ( 3) C 7 0.00098 0.55268 268. RY ( 4) C 7 0.00053 2.15927 269. RY ( 5) C 7 0.00043 2.58379 270. RY ( 6) C 7 0.00031 2.82129 271. RY ( 7) C 7 0.00017 1.65740 272. RY ( 8) C 7 0.00014 2.23407 273. RY ( 9) C 7 0.00008 2.47497 274. RY (10) C 7 0.00006 1.08248 275. RY (11) C 7 0.00004 1.39792 276. RY (12) C 7 0.00003 2.11042 277. RY (13) C 7 0.00001 3.35224 278. RY (14) C 7 0.00001 1.44650 279. RY (15) C 7 0.00000 2.07568 280. RY (16) C 7 0.00000 4.17823 281. RY (17) C 7 0.00000 3.57250 282. RY (18) C 7 0.00000 4.61505 283. RY (19) C 7 0.00000 5.82376 284. RY (20) C 7 0.00000 12.26231 285. RY (21) C 7 0.00000 3.59835 286. RY ( 1) H 8 0.00119 1.11498 287. RY ( 2) H 8 0.00028 2.69161 288. RY ( 3) H 8 0.00017 1.83724 289. RY ( 4) H 8 0.00004 2.23805 290. RY ( 5) H 8 0.00003 2.26368 291. RY ( 1) C 9 0.00318 0.66361 292. RY ( 2) C 9 0.00094 0.96111 293. RY ( 3) C 9 0.00041 1.51746 294. RY ( 4) C 9 0.00015 1.62220 295. RY ( 5) C 9 0.00014 2.03966 296. RY ( 6) C 9 0.00005 2.83955 297. RY ( 7) C 9 0.00004 1.21199 298. RY ( 8) C 9 0.00004 1.34591 299. RY ( 9) C 9 0.00002 1.59997 300. RY (10) C 9 0.00001 1.74152 301. RY (11) C 9 0.00000 1.76473 302. RY (12) C 9 0.00000 1.33136 303. RY (13) C 9 0.00000 2.31210 304. RY (14) C 9 0.00000 3.21368 305. RY (15) C 9 0.00000 8.92950 306. RY (16) C 9 0.00000 4.03301 307. RY (17) C 9 0.00000 3.41257 308. RY (18) C 9 0.00000 8.53183 309. RY (19) C 9 0.00000 4.27810 310. RY (20) C 9 0.00000 3.40417 311. RY (21) C 9 0.00000 2.82404 312. RY (22) C 9 0.00000 3.42418 313. RY ( 1) H 10 0.00067 0.55203 314. RY ( 2) H 10 0.00007 2.09204 315. RY ( 3) H 10 0.00005 1.94401 316. RY ( 4) H 10 0.00004 2.53178 317. RY ( 5) H 10 0.00002 2.08124 318. RY ( 1) H 11 0.00071 0.52330 319. RY ( 2) H 11 0.00009 2.00098 320. RY ( 3) H 11 0.00005 1.94983 321. RY ( 4) H 11 0.00004 2.70946 322. RY ( 5) H 11 0.00002 2.08952 323. RY ( 1) H 12 0.00082 0.55222 324. RY ( 2) H 12 0.00011 1.99726 325. RY ( 3) H 12 0.00005 2.21171 326. RY ( 4) H 12 0.00005 2.27669 327. RY ( 5) H 12 0.00001 2.26241 328. RY ( 1) H 13 0.00136 1.06113 329. RY ( 2) H 13 0.00028 2.69668 330. RY ( 3) H 13 0.00018 1.82456 331. RY ( 4) H 13 0.00004 2.26579 332. RY ( 5) H 13 0.00003 2.28454 333. RY ( 1) C 14 0.00274 0.78066 334. RY ( 2) C 14 0.00105 0.97002 335. RY ( 3) C 14 0.00058 1.13382 336. RY ( 4) C 14 0.00027 2.17712 337. RY ( 5) C 14 0.00016 1.41346 338. RY ( 6) C 14 0.00009 2.84097 339. RY ( 7) C 14 0.00007 4.66922 340. RY ( 8) C 14 0.00006 1.22103 341. RY ( 9) C 14 0.00004 1.27556 342. RY (10) C 14 0.00003 2.83179 343. RY (11) C 14 0.00001 1.76016 344. RY (12) C 14 0.00001 2.53166 345. RY (13) C 14 0.00001 3.15530 346. RY (14) C 14 0.00000 2.41048 347. RY (15) C 14 0.00000 5.65482 348. RY (16) C 14 0.00000 3.44251 349. RY (17) C 14 0.00000 3.71030 350. RY (18) C 14 0.00000 4.40509 351. RY (19) C 14 0.00000 3.47512 352. RY (20) C 14 0.00000 3.32258 353. RY (21) C 14 0.00000 4.51347 354. RY (22) C 14 0.00000 3.86428 355. RY ( 1) H 15 0.00088 0.55164 356. RY ( 2) H 15 0.00009 2.18742 357. RY ( 3) H 15 0.00007 2.00542 358. RY ( 4) H 15 0.00004 2.04770 359. RY ( 5) H 15 0.00003 2.66620 360. RY ( 1) H 16 0.00097 0.59527 361. RY ( 2) H 16 0.00009 2.21175 362. RY ( 3) H 16 0.00007 2.04743 363. RY ( 4) H 16 0.00004 2.22561 364. RY ( 5) H 16 0.00003 2.41339 365. RY ( 1) H 17 0.00086 0.63110 366. RY ( 2) H 17 0.00009 2.27457 367. RY ( 3) H 17 0.00005 1.92276 368. RY ( 4) H 17 0.00004 2.26547 369. RY ( 5) H 17 0.00002 2.25430 370. RY ( 1) N 18 0.00715 0.90826 371. RY ( 2) N 18 0.00281 0.95045 372. RY ( 3) N 18 0.00098 1.57025 373. RY ( 4) N 18 0.00052 1.41225 374. RY ( 5) N 18 0.00037 1.59439 375. RY ( 6) N 18 0.00024 2.76121 376. RY ( 7) N 18 0.00017 2.40304 377. RY ( 8) N 18 0.00015 1.86342 378. RY ( 9) N 18 0.00009 2.76120 379. RY (10) N 18 0.00008 1.36352 380. RY (11) N 18 0.00004 3.83041 381. RY (12) N 18 0.00003 2.11483 382. RY (13) N 18 0.00002 1.71762 383. RY (14) N 18 0.00001 3.62881 384. RY (15) N 18 0.00001 3.41615 385. RY (16) N 18 0.00001 3.02349 386. RY (17) N 18 0.00000 4.83043 387. RY (18) N 18 0.00000 5.11919 388. RY (19) N 18 0.00000 16.88763 389. RY (20) N 18 0.00000 15.75080 390. RY (21) N 18 0.00000 4.17314 391. RY (22) N 18 0.00000 6.94615 392. RY ( 1) C 19 0.00638 1.38682 393. RY ( 2) C 19 0.00482 1.62079 394. RY ( 3) C 19 0.00186 1.40465 395. RY ( 4) C 19 0.00110 0.96006 396. RY ( 5) C 19 0.00074 2.56866 397. RY ( 6) C 19 0.00059 2.67309 398. RY ( 7) C 19 0.00031 5.49381 399. RY ( 8) C 19 0.00014 3.08217 400. RY ( 9) C 19 0.00013 2.20910 401. RY (10) C 19 0.00007 2.37878 402. RY (11) C 19 0.00006 1.93438 403. RY (12) C 19 0.00003 4.06215 404. RY (13) C 19 0.00003 2.45390 405. RY (14) C 19 0.00002 3.69137 406. RY (15) C 19 0.00001 2.87865 407. RY (16) C 19 0.00001 3.42675 408. RY (17) C 19 0.00001 2.94376 409. RY (18) C 19 0.00000 3.15830 410. RY (19) C 19 0.00000 3.14534 411. RY (20) C 19 0.00000 5.06817 412. RY (21) C 19 0.00000 3.31161 413. RY (22) C 19 0.00000 3.37719 414. RY ( 1) C 20 0.00638 1.38523 415. RY ( 2) C 20 0.00482 1.62073 416. RY ( 3) C 20 0.00186 1.40689 417. RY ( 4) C 20 0.00110 0.95874 418. RY ( 5) C 20 0.00074 2.57150 419. RY ( 6) C 20 0.00059 2.66924 420. RY ( 7) C 20 0.00031 5.48583 421. RY ( 8) C 20 0.00014 3.04666 422. RY ( 9) C 20 0.00013 2.24368 423. RY (10) C 20 0.00007 2.38902 424. RY (11) C 20 0.00006 1.91851 425. RY (12) C 20 0.00003 4.05625 426. RY (13) C 20 0.00003 2.50631 427. RY (14) C 20 0.00002 3.67226 428. RY (15) C 20 0.00001 2.85495 429. RY (16) C 20 0.00001 3.41969 430. RY (17) C 20 0.00001 2.96034 431. RY (18) C 20 0.00000 3.14380 432. RY (19) C 20 0.00000 3.12385 433. RY (20) C 20 0.00000 5.11362 434. RY (21) C 20 0.00000 3.37226 435. RY (22) C 20 0.00000 3.31138 436. RY ( 1) N 21 0.00715 0.90780 437. RY ( 2) N 21 0.00281 0.95237 438. RY ( 3) N 21 0.00097 1.56750 439. RY ( 4) N 21 0.00052 1.41054 440. RY ( 5) N 21 0.00037 1.59701 441. RY ( 6) N 21 0.00024 2.76246 442. RY ( 7) N 21 0.00017 2.40461 443. RY ( 8) N 21 0.00015 1.85493 444. RY ( 9) N 21 0.00009 2.74055 445. RY (10) N 21 0.00008 1.38240 446. RY (11) N 21 0.00004 3.75192 447. RY (12) N 21 0.00003 2.18349 448. RY (13) N 21 0.00002 1.72592 449. RY (14) N 21 0.00001 3.63898 450. RY (15) N 21 0.00001 2.96411 451. RY (16) N 21 0.00001 3.48139 452. RY (17) N 21 0.00000 4.85260 453. RY (18) N 21 0.00000 5.11678 454. RY (19) N 21 0.00000 15.32437 455. RY (20) N 21 0.00000 17.55913 456. RY (21) N 21 0.00000 4.17473 457. RY (22) N 21 0.00000 6.67720 458. RY ( 1) C 22 0.00711 1.43567 459. RY ( 2) C 22 0.00346 1.36089 460. RY ( 3) C 22 0.00178 1.34074 461. RY ( 4) C 22 0.00093 2.68865 462. RY ( 5) C 22 0.00078 2.07326 463. RY ( 6) C 22 0.00066 1.83430 464. RY ( 7) C 22 0.00054 2.01458 465. RY ( 8) C 22 0.00046 2.93530 466. RY ( 9) C 22 0.00042 2.40025 467. RY (10) C 22 0.00026 2.24388 468. RY (11) C 22 0.00017 1.96419 469. RY (12) C 22 0.00007 3.05319 470. RY (13) C 22 0.00005 2.08299 471. RY (14) C 22 0.00004 2.74980 472. RY (15) C 22 0.00003 3.13461 473. RY (16) C 22 0.00002 3.26902 474. RY (17) C 22 0.00001 3.13096 475. RY (18) C 22 0.00001 3.42739 476. RY (19) C 22 0.00000 3.54343 477. RY (20) C 22 0.00000 12.38606 478. RY (21) C 22 0.00000 8.32576 479. RY ( 1) C 23 0.00503 1.40712 480. RY ( 2) C 23 0.00297 1.24805 481. RY ( 3) C 23 0.00146 0.88104 482. RY ( 4) C 23 0.00066 2.96697 483. RY ( 5) C 23 0.00062 2.06030 484. RY ( 6) C 23 0.00040 3.96562 485. RY ( 7) C 23 0.00025 3.42808 486. RY ( 8) C 23 0.00022 1.93792 487. RY ( 9) C 23 0.00018 1.55355 488. RY (10) C 23 0.00012 6.70522 489. RY (11) C 23 0.00008 2.63341 490. RY (12) C 23 0.00006 2.37391 491. RY (13) C 23 0.00003 3.21748 492. RY (14) C 23 0.00002 3.05408 493. RY (15) C 23 0.00002 3.41105 494. RY (16) C 23 0.00001 3.19723 495. RY (17) C 23 0.00001 2.31467 496. RY (18) C 23 0.00000 1.82159 497. RY (19) C 23 0.00000 4.27615 498. RY (20) C 23 0.00000 3.18445 499. RY (21) C 23 0.00000 6.68340 500. RY (22) C 23 0.00000 4.77557 501. RY ( 1) C 24 0.00556 1.43816 502. RY ( 2) C 24 0.00201 1.01148 503. RY ( 3) C 24 0.00099 0.55835 504. RY ( 4) C 24 0.00053 2.13971 505. RY ( 5) C 24 0.00043 2.61651 506. RY ( 6) C 24 0.00031 2.80798 507. RY ( 7) C 24 0.00018 1.72358 508. RY ( 8) C 24 0.00014 2.23133 509. RY ( 9) C 24 0.00007 2.48106 510. RY (10) C 24 0.00006 1.07953 511. RY (11) C 24 0.00004 1.53230 512. RY (12) C 24 0.00003 2.00331 513. RY (13) C 24 0.00001 3.38954 514. RY (14) C 24 0.00001 1.40334 515. RY (15) C 24 0.00001 2.33724 516. RY (16) C 24 0.00000 4.28910 517. RY (17) C 24 0.00000 13.25853 518. RY (18) C 24 0.00000 3.91501 519. RY (19) C 24 0.00000 5.20684 520. RY (20) C 24 0.00000 3.51613 521. RY (21) C 24 0.00000 3.52214 522. RY ( 1) C 25 0.00600 1.24055 523. RY ( 2) C 25 0.00194 1.40404 524. RY ( 3) C 25 0.00141 0.91581 525. RY ( 4) C 25 0.00057 2.41510 526. RY ( 5) C 25 0.00043 3.40218 527. RY ( 6) C 25 0.00037 2.89050 528. RY ( 7) C 25 0.00021 1.92858 529. RY ( 8) C 25 0.00017 2.58921 530. RY ( 9) C 25 0.00015 3.22214 531. RY (10) C 25 0.00007 2.14871 532. RY (11) C 25 0.00004 2.65120 533. RY (12) C 25 0.00003 1.43913 534. RY (13) C 25 0.00002 2.09630 535. RY (14) C 25 0.00001 3.83532 536. RY (15) C 25 0.00001 3.05398 537. RY (16) C 25 0.00001 6.06281 538. RY (17) C 25 0.00000 2.00415 539. RY (18) C 25 0.00000 11.33044 540. RY (19) C 25 0.00000 2.60543 541. RY (20) C 25 0.00000 3.87551 542. RY (21) C 25 0.00000 2.80088 543. RY (22) C 25 0.00000 2.33067 544. RY ( 1) C 26 0.00553 1.49738 545. RY ( 2) C 26 0.00230 0.90983 546. RY ( 3) C 26 0.00106 0.50551 547. RY ( 4) C 26 0.00055 2.26932 548. RY ( 5) C 26 0.00047 2.53611 549. RY ( 6) C 26 0.00032 2.94457 550. RY ( 7) C 26 0.00018 1.35165 551. RY ( 8) C 26 0.00014 2.01256 552. RY ( 9) C 26 0.00011 2.52487 553. RY (10) C 26 0.00006 0.98196 554. RY (11) C 26 0.00004 1.14957 555. RY (12) C 26 0.00002 2.46360 556. RY (13) C 26 0.00002 2.96095 557. RY (14) C 26 0.00001 2.07780 558. RY (15) C 26 0.00001 1.22860 559. RY (16) C 26 0.00000 3.24479 560. RY (17) C 26 0.00000 3.16075 561. RY (18) C 26 0.00000 5.57045 562. RY (19) C 26 0.00000 9.88279 563. RY (20) C 26 0.00000 9.88411 564. RY (21) C 26 0.00000 3.44039 565. RY ( 1) C 27 0.00446 1.42701 566. RY ( 2) C 27 0.00285 1.33172 567. RY ( 3) C 27 0.00145 0.94063 568. RY ( 4) C 27 0.00074 2.96106 569. RY ( 5) C 27 0.00069 2.03353 570. RY ( 6) C 27 0.00041 4.00993 571. RY ( 7) C 27 0.00030 2.67107 572. RY ( 8) C 27 0.00019 4.64198 573. RY ( 9) C 27 0.00016 3.73027 574. RY (10) C 27 0.00011 2.92701 575. RY (11) C 27 0.00008 2.90248 576. RY (12) C 27 0.00005 2.18395 577. RY (13) C 27 0.00004 2.76743 578. RY (14) C 27 0.00003 2.77131 579. RY (15) C 27 0.00002 1.73048 580. RY (16) C 27 0.00002 3.73167 581. RY (17) C 27 0.00001 3.05003 582. RY (18) C 27 0.00001 3.39217 583. RY (19) C 27 0.00000 4.54869 584. RY (20) C 27 0.00000 3.02262 585. RY (21) C 27 0.00000 4.64571 586. RY (22) C 27 0.00000 2.95181 587. RY ( 1) C 28 0.00275 0.78060 588. RY ( 2) C 28 0.00106 0.96740 589. RY ( 3) C 28 0.00058 1.13473 590. RY ( 4) C 28 0.00027 2.18220 591. RY ( 5) C 28 0.00016 1.40803 592. RY ( 6) C 28 0.00009 2.82945 593. RY ( 7) C 28 0.00007 4.75845 594. RY ( 8) C 28 0.00006 1.23440 595. RY ( 9) C 28 0.00004 1.28520 596. RY (10) C 28 0.00003 2.84172 597. RY (11) C 28 0.00001 1.75533 598. RY (12) C 28 0.00001 2.50469 599. RY (13) C 28 0.00001 3.16521 600. RY (14) C 28 0.00000 2.48495 601. RY (15) C 28 0.00000 5.10039 602. RY (16) C 28 0.00000 3.71438 603. RY (17) C 28 0.00000 3.65508 604. RY (18) C 28 0.00000 4.63558 605. RY (19) C 28 0.00000 3.47744 606. RY (20) C 28 0.00000 3.32421 607. RY (21) C 28 0.00000 4.34067 608. RY (22) C 28 0.00000 3.94258 609. RY ( 1) H 29 0.00096 0.59685 610. RY ( 2) H 29 0.00009 2.21232 611. RY ( 3) H 29 0.00007 2.04817 612. RY ( 4) H 29 0.00004 2.22019 613. RY ( 5) H 29 0.00003 2.41538 614. RY ( 1) H 30 0.00085 0.63139 615. RY ( 2) H 30 0.00009 2.27558 616. RY ( 3) H 30 0.00005 1.92283 617. RY ( 4) H 30 0.00004 2.26387 618. RY ( 5) H 30 0.00002 2.25464 619. RY ( 1) H 31 0.00088 0.55193 620. RY ( 2) H 31 0.00009 2.18588 621. RY ( 3) H 31 0.00007 2.00588 622. RY ( 4) H 31 0.00004 2.04980 623. RY ( 5) H 31 0.00003 2.66377 624. RY ( 1) H 32 0.00136 1.06427 625. RY ( 2) H 32 0.00028 2.69734 626. RY ( 3) H 32 0.00018 1.82412 627. RY ( 4) H 32 0.00003 2.26693 628. RY ( 5) H 32 0.00003 2.28395 629. RY ( 1) C 33 0.00315 0.67553 630. RY ( 2) C 33 0.00097 0.92009 631. RY ( 3) C 33 0.00041 1.52946 632. RY ( 4) C 33 0.00014 1.81953 633. RY ( 5) C 33 0.00013 1.81901 634. RY ( 6) C 33 0.00005 3.03333 635. RY ( 7) C 33 0.00005 1.34082 636. RY ( 8) C 33 0.00004 1.15980 637. RY ( 9) C 33 0.00002 1.51589 638. RY (10) C 33 0.00001 1.67248 639. RY (11) C 33 0.00000 1.82768 640. RY (12) C 33 0.00000 1.97313 641. RY (13) C 33 0.00000 1.45370 642. RY (14) C 33 0.00000 3.35098 643. RY (15) C 33 0.00000 9.49154 644. RY (16) C 33 0.00000 4.64688 645. RY (17) C 33 0.00000 3.14002 646. RY (18) C 33 0.00000 3.38524 647. RY (19) C 33 0.00000 5.10317 648. RY (20) C 33 0.00000 7.70291 649. RY (21) C 33 0.00000 1.97098 650. RY (22) C 33 0.00000 3.47980 651. RY ( 1) H 34 0.00073 0.52022 652. RY ( 2) H 34 0.00010 1.98467 653. RY ( 3) H 34 0.00005 1.94897 654. RY ( 4) H 34 0.00004 2.72539 655. RY ( 5) H 34 0.00002 2.11102 656. RY ( 1) H 35 0.00080 0.54421 657. RY ( 2) H 35 0.00011 2.00353 658. RY ( 3) H 35 0.00005 2.06987 659. RY ( 4) H 35 0.00005 2.44695 660. RY ( 5) H 35 0.00001 2.25157 661. RY ( 1) H 36 0.00067 0.56321 662. RY ( 2) H 36 0.00007 2.13316 663. RY ( 3) H 36 0.00005 1.92309 664. RY ( 4) H 36 0.00003 2.46509 665. RY ( 5) H 36 0.00002 2.12055 666. RY ( 1) H 37 0.00118 1.11692 667. RY ( 2) H 37 0.00028 2.69105 668. RY ( 3) H 37 0.00017 1.83480 669. RY ( 4) H 37 0.00004 2.24109 670. RY ( 5) H 37 0.00003 2.26533 671. RY ( 1) C 38 0.00292 0.78362 672. RY ( 2) C 38 0.00091 0.90994 673. RY ( 3) C 38 0.00063 1.06507 674. RY ( 4) C 38 0.00026 2.04882 675. RY ( 5) C 38 0.00016 1.61406 676. RY ( 6) C 38 0.00010 1.73564 677. RY ( 7) C 38 0.00007 2.81297 678. RY ( 8) C 38 0.00004 1.80085 679. RY ( 9) C 38 0.00003 1.70340 680. RY (10) C 38 0.00002 3.05405 681. RY (11) C 38 0.00001 1.83259 682. RY (12) C 38 0.00001 5.07925 683. RY (13) C 38 0.00000 2.71377 684. RY (14) C 38 0.00000 1.90308 685. RY (15) C 38 0.00000 1.86765 686. RY (16) C 38 0.00000 2.30662 687. RY (17) C 38 0.00000 8.73511 688. RY (18) C 38 0.00000 3.80432 689. RY (19) C 38 0.00000 3.83213 690. RY (20) C 38 0.00000 5.97703 691. RY (21) C 38 0.00000 3.22711 692. RY (22) C 38 0.00000 3.33020 693. RY ( 1) H 39 0.00094 0.62812 694. RY ( 2) H 39 0.00010 2.23317 695. RY ( 3) H 39 0.00008 1.98675 696. RY ( 4) H 39 0.00003 2.50268 697. RY ( 5) H 39 0.00002 2.14556 698. RY ( 1) H 40 0.00089 0.54953 699. RY ( 2) H 40 0.00010 2.19562 700. RY ( 3) H 40 0.00007 1.99698 701. RY ( 4) H 40 0.00003 2.32747 702. RY ( 5) H 40 0.00003 2.41652 703. RY ( 1) H 41 0.00081 0.61081 704. RY ( 2) H 41 0.00008 2.31237 705. RY ( 3) H 41 0.00004 1.97508 706. RY ( 4) H 41 0.00004 2.24853 707. RY ( 5) H 41 0.00002 2.20482 708. RY ( 1) H 42 0.00311 0.60253 709. RY ( 2) H 42 0.00018 2.70177 710. RY ( 3) H 42 0.00012 1.86064 711. RY ( 4) H 42 0.00007 2.25976 712. RY ( 5) H 42 0.00004 2.26168 713. RY ( 1) H 43 0.00311 0.60253 714. RY ( 2) H 43 0.00018 2.70197 715. RY ( 3) H 43 0.00012 1.86055 716. RY ( 4) H 43 0.00007 2.26020 717. RY ( 5) H 43 0.00004 2.26163 718. RY ( 1) H 44 0.00094 0.62872 719. RY ( 2) H 44 0.00010 2.23369 720. RY ( 3) H 44 0.00008 1.98642 721. RY ( 4) H 44 0.00003 2.50159 722. RY ( 5) H 44 0.00002 2.14624 723. RY ( 1) H 45 0.00089 0.54990 724. RY ( 2) H 45 0.00010 2.19408 725. RY ( 3) H 45 0.00007 1.99731 726. RY ( 4) H 45 0.00003 2.32776 727. RY ( 5) H 45 0.00003 2.41668 728. RY ( 1) H 46 0.00081 0.61072 729. RY ( 2) H 46 0.00008 2.31067 730. RY ( 3) H 46 0.00004 1.97500 731. RY ( 4) H 46 0.00004 2.25262 732. RY ( 5) H 46 0.00002 2.20289 ------------------------------- Total Lewis 154.53645 ( 97.8079%) Valence non-Lewis 3.19544 ( 2.0224%) Rydberg non-Lewis 0.26811 ( 0.1697%) ------------------------------- Total unit 1 158.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 18 1 21 1 END BOND S 1 2 S 1 44 S 1 45 S 1 46 S 2 3 D 2 7 D 3 4 S 3 18 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 S 9 11 S 9 12 S 14 15 S 14 16 S 14 17 D 18 19 S 19 20 S 19 43 D 20 21 S 20 42 S 21 22 S 22 23 D 22 27 D 23 24 S 23 38 S 24 25 S 24 37 D 25 26 S 25 33 S 26 27 S 26 32 S 27 28 S 28 29 S 28 30 S 28 31 S 33 34 S 33 35 S 33 36 S 38 39 S 38 40 S 38 41 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 18096090 words of 98351174 available TOPSTR: too many structures; consider setting NRTRES > 300 and/or NRTCHG < 1 Maximum scratch memory used by NBO was 18096090 words Maximum scratch memory used by G09NBO was 3005709 words Read Unf file /scratch/webmo-13362/124561/Gau-5390.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title N,N'-dimesitylethanediimine NAtoms= 46 NBasis= 738 NBsUse= 734 ICharg= 0 Multip= 1 NE= 158 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -886.338479206 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C20H24N2\ZDANOVSKAIA\23-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\N,N'-dimesitylethanediimine\\0,1\C\C,1,1.50590438\C,2,1. 410091697,1,120.2908763\C,3,1.408434375,2,120.2917741,1,177.9778784,0\ C,4,1.395772784,3,118.2554637,2,1.72803237,0\C,5,1.390929174,4,122.584 935,3,0.74736203,0\C,6,1.394995155,5,117.8140239,4,-1.8289292,0\H,7,1. 085636944,6,119.3415474,5,-178.5781593,0\C,6,1.507694851,5,121.2416561 ,4,178.0206114,0\H,9,1.091389602,6,111.421833,5,22.30853733,0\H,9,1.09 2218947,6,111.4066411,5,143.074696,0\H,9,1.094829819,6,111.0873419,5,- 97.44426369,0\H,5,1.085613666,4,118.3165381,3,-178.6629482,0\C,4,1.511 521763,3,122.8256906,2,-175.2371345,0\H,14,1.093277522,4,112.3621186,3 ,-85.52755173,0\H,14,1.09132835,4,111.9164595,3,35.14217721,0\H,14,1.0 90973524,4,110.0004795,3,155.1858952,0\N,3,1.409071458,2,116.6956939,1 ,2.80071218,0\C,18,1.27327429,3,121.2925262,2,-128.7015744,0\C,19,1.46 2646263,18,119.9848393,3,-178.5670207,0\N,20,1.273293624,19,119.993709 4,18,179.4651924,0\C,21,1.409034265,20,121.2879707,19,-178.5448194,0\C ,22,1.410746808,21,116.6753479,20,-128.8000723,0\C,23,1.388689268,22,1 18.9876756,21,-178.2324798,0\C,24,1.395623005,23,121.9930517,22,1.9536 6948,0\C,25,1.390289645,24,117.8148874,23,0.36512206,0\C,26,1.39638898 ,25,122.5942663,24,-1.73064763,0\C,27,1.511532742,26,118.818245,25,177 .8396698,0\H,28,1.091301192,27,111.9237967,26,-142.0933229,0\H,28,1.09 0991026,27,109.9974069,26,-22.0528108,0\H,28,1.093296072,27,112.359887 9,26,97.22699804,0\H,26,1.085539776,25,119.0860025,24,177.7047384,0\C, 25,1.507717068,24,120.8431825,23,-179.8176204,0\H,33,1.092787628,25,11 1.4063403,24,-46.09666816,0\H,33,1.094506678,25,111.1463627,24,73.3355 8138,0\H,33,1.091145069,25,111.375724,24,-166.7282833,0\H,24,1.0857307 91,23,118.6480218,22,-178.9768333,0\C,23,1.505924149,22,120.270418,21, 2.83542278,0\H,38,1.092208865,23,110.9102058,22,-49.73537936,0\H,38,1. 093906206,23,111.6013325,22,68.91959944,0\H,38,1.090759718,23,110.7507 451,22,-170.8184428,0\H,20,1.094258882,19,116.0689983,18,-1.68295726,0 \H,19,1.094276792,18,123.9303386,3,2.67454107,0\H,1,1.092207337,2,110. 9090165,3,-49.56250448,0\H,1,1.093919297,2,111.6031852,3,69.0960501,0\ H,1,1.09076709,2,110.7525515,3,-170.6483777,0\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-886.3384792\RMSD=9.483e-09\Dipole=0.0131313,0.0106419, 0.0206225\Quadrupole=4.0520417,-4.2578894,0.2058477,2.0336599,-4.50164 62,1.896862\PG=C01 [X(C20H24N2)]\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 2 hours 13 minutes 0.2 seconds. File lengths (MBytes): RWF= 282 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 16:41:07 2017.