Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/598541/Gau-9497.inp" -scrdir="/scratch/webmo-13362/598541/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9498. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Apr-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------ C14H15O5N3 Biginelli product A Conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 C 10 B10 9 A9 7 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 7 D12 0 H 10 B15 9 A14 7 D13 0 H 6 B16 1 A15 2 D14 0 C 5 B17 6 A16 1 D15 0 H 18 B18 5 A17 6 D16 0 H 18 B19 5 A18 6 D17 0 H 18 B20 5 A19 6 D18 0 O 3 B21 2 A20 1 D19 0 H 2 B22 3 A21 4 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 N 28 B30 27 A29 26 D28 0 O 31 B31 28 A30 27 D29 0 O 31 B32 28 A31 27 D30 0 H 27 B33 26 A32 25 D31 0 H 26 B34 25 A33 24 D32 0 H 25 B35 24 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.45618 B2 1.38145 B3 1.42658 B4 1.27972 B5 1.54601 B6 1.52374 B7 1.21362 B8 1.34283 B9 1.45403 B10 1.51591 B11 1.09516 B12 1.09464 B13 1.0945 B14 1.09389 B15 1.09437 B16 1.09772 B17 1.50339 B18 1.09704 B19 1.0975 B20 1.09087 B21 1.21583 B22 1.01303 B23 1.52202 B24 1.40299 B25 1.39583 B26 1.39337 B27 1.39254 B28 1.393 B29 1.08354 B30 1.4748 B31 1.23051 B32 1.22974 B33 1.08284 B34 1.0858 B35 1.08618 B36 1.09905 A1 123.61582 A2 117.41552 A3 120.65818 A4 107.0478 A5 110.10837 A6 124.08243 A7 111.50932 A8 116.04422 A9 107.45962 A10 109.59704 A11 111.08039 A12 111.00167 A13 108.34192 A14 108.4424 A15 109.68046 A16 118.15985 A17 110.66589 A18 110.31377 A19 109.59442 A20 121.8733 A21 113.63611 A22 110.7564 A23 121.04763 A24 120.88444 A25 120.34769 A26 118.16453 A27 122.46676 A28 119.55881 A29 118.80206 A30 117.54729 A31 117.67627 A32 122.1315 A33 119.92431 A34 119.24196 A35 111.40856 D1 -12.39142 D2 -10.98706 D3 41.47659 D4 -170.07394 D5 41.02617 D6 -139.57915 D7 -179.12659 D8 -179.06454 D9 179.91344 D10 -60.45011 D11 60.31802 D12 -57.41616 D13 59.27262 D14 70.75926 D15 -151.01713 D16 -52.71936 D17 65.55353 D18 -174.037 D19 168.50753 D20 -166.83009 D21 164.10943 D22 -40.02023 D23 -178.80772 D24 0.13851 D25 -0.08759 D26 -0.10517 D27 179.71635 D28 -179.82533 D29 -0.93535 D30 179.15971 D31 -179.83351 D32 -179.71828 D33 1.85333 D34 -75.26673 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.456180 3 6 0 1.150424 0.000000 2.220978 4 7 0 2.382184 -0.271747 1.554608 5 6 0 2.390875 -0.707746 0.351482 6 6 0 1.107413 -0.978950 -0.453242 7 6 0 1.336429 -0.852197 -1.954331 8 8 0 1.357367 0.203658 -2.552338 9 8 0 1.524452 -2.052267 -2.526762 10 6 0 1.772386 -2.044379 -3.959475 11 6 0 1.931589 -3.485663 -4.401451 12 1 0 2.118974 -3.520594 -5.479894 13 1 0 2.773612 -3.963415 -3.890585 14 1 0 1.025776 -4.062833 -4.190979 15 1 0 0.930797 -1.548397 -4.451738 16 1 0 2.669914 -1.448617 -4.152232 17 1 0 0.800708 -2.010316 -0.235979 18 6 0 3.712600 -1.011653 -0.297270 19 1 0 3.729969 -2.040727 -0.677018 20 1 0 3.876619 -0.348869 -1.156525 21 1 0 4.516494 -0.869943 0.426379 22 8 0 1.124914 0.205716 3.419008 23 1 0 -0.801727 0.400430 1.928530 24 6 0 -1.368851 -0.389684 -0.539399 25 6 0 -2.121744 -1.407679 0.064926 26 6 0 -3.365875 -1.779136 -0.447407 27 6 0 -3.881226 -1.143210 -1.575011 28 6 0 -3.123018 -0.135340 -2.165337 29 6 0 -1.881156 0.254326 -1.668973 30 1 0 -1.328912 1.041458 -2.168475 31 7 0 -3.656817 0.549841 -3.357237 32 8 0 -4.749795 0.179827 -3.784611 33 8 0 -2.977334 1.447265 -3.852407 34 1 0 -4.843953 -1.406347 -1.995076 35 1 0 -3.937469 -2.565988 0.035404 36 1 0 -1.731248 -1.902696 0.949382 37 1 0 0.260225 0.989578 -0.401172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.456180 0.000000 3 C 2.501243 1.381446 0.000000 4 N 2.857526 2.399654 1.426579 0.000000 5 C 2.518080 2.727186 2.352581 1.279720 0.000000 6 C 1.546006 2.414663 2.848095 2.481257 1.538962 7 C 2.516285 3.760833 4.265447 3.707179 2.539585 8 O 2.897990 4.236996 4.782138 4.259491 3.214182 9 O 3.594479 4.732819 5.185820 4.534704 3.292827 10 C 4.795653 6.053937 6.539443 5.824019 4.555597 11 C 5.937478 7.084682 7.524402 6.782841 5.524322 12 H 6.849370 8.061870 8.522681 7.752968 6.480045 13 H 6.207917 7.210372 7.462881 6.590277 5.361063 14 H 5.926477 7.032015 7.591794 7.015978 5.809824 15 H 4.804361 6.177978 6.853532 6.309719 5.090132 16 H 5.144703 6.378183 6.710078 5.834024 4.572766 17 H 2.176738 2.746981 3.193792 2.954639 2.137856 18 C 3.859431 4.228643 3.732259 2.397273 1.503395 19 H 4.305298 4.756866 4.383720 3.150551 2.151238 20 H 4.060473 4.687869 4.354466 3.096696 2.147165 21 H 4.619234 4.713386 3.912520 2.487171 2.133114 22 O 3.605186 2.271662 1.215832 2.298845 3.441917 23 H 2.126579 1.013028 2.014141 3.275505 3.729322 24 C 1.522025 2.451110 3.757430 4.297562 3.876902 25 C 2.547071 2.901542 4.163797 4.877998 4.575560 26 C 3.833356 4.256534 5.539184 6.270604 5.909845 27 C 4.341832 5.055587 6.405775 7.055797 6.575732 28 C 3.802662 4.784030 6.125388 6.645589 6.088106 29 C 2.527627 3.656502 4.938307 5.370689 4.822661 30 H 2.748259 3.998595 5.147722 5.418311 4.821484 31 N 4.994565 6.069894 7.384333 7.827565 7.204908 32 O 6.075868 7.075223 8.420928 8.920556 8.299651 33 O 5.079384 6.256212 7.484582 7.804823 7.150834 34 H 5.424207 6.111698 7.462270 8.130476 7.637873 35 H 4.699916 4.909843 6.103088 6.892717 6.603098 36 H 2.742043 2.621892 3.679843 4.466164 4.333277 37 H 1.099055 2.120551 2.940644 3.149401 2.826140 6 7 8 9 10 6 C 0.000000 7 C 1.523740 0.000000 8 O 2.422239 1.213623 0.000000 9 O 2.371796 1.342832 2.262249 0.000000 10 C 3.724379 2.373175 2.684390 1.454029 0.000000 11 C 4.748813 3.643865 4.166538 2.394753 1.515911 12 H 5.722800 4.490247 4.797988 3.351184 2.147326 13 H 4.847533 3.936274 4.600126 2.659493 2.165617 14 H 4.846409 3.925211 4.582363 2.657193 2.164527 15 H 4.042701 2.624171 2.619042 2.076498 1.093889 16 H 4.042836 2.639066 2.648105 2.078131 1.094369 17 H 1.097719 2.140320 3.252241 2.402760 3.848343 18 C 2.610056 2.901286 3.479862 3.292644 4.271147 19 H 2.838177 2.961953 3.766077 2.878540 3.821868 20 H 2.925767 2.709686 2.932612 3.211200 3.893467 21 H 3.522420 3.972518 4.472746 4.367063 5.305200 22 O 4.049452 5.480574 5.975869 6.372621 7.741070 23 H 3.349678 4.606235 4.977809 5.592536 6.875446 24 C 2.546870 3.087798 3.440384 3.883941 4.929738 25 C 3.298448 4.042885 4.642271 4.519633 5.636084 26 C 4.544298 5.024112 5.538160 5.321054 6.229503 27 C 5.115845 5.239513 5.496551 5.563593 6.201702 28 C 4.641066 4.521623 4.509826 5.040259 5.552327 29 C 3.454058 3.414480 3.357220 4.201706 4.886595 30 H 3.599966 3.276558 2.839956 4.223883 4.727380 31 N 5.785178 5.372743 5.090162 5.857150 6.047224 32 O 6.837227 6.438721 6.230288 6.777212 6.893223 33 O 5.841747 5.243928 4.693226 5.854070 5.896006 34 H 6.162685 6.205309 6.431098 6.423121 6.931226 35 H 5.311149 5.891531 6.511731 6.054848 6.988103 36 H 3.298281 4.352670 5.122335 4.765032 6.032612 37 H 2.143722 2.638684 2.539469 3.920360 4.914575 11 12 13 14 15 11 C 0.000000 12 H 1.095159 0.000000 13 H 1.094638 1.774978 0.000000 14 H 1.094496 1.774939 1.776246 0.000000 15 H 2.181081 2.521593 3.089203 2.529705 0.000000 16 H 2.181006 2.521767 2.530498 3.088497 1.767538 17 H 4.561436 5.614037 4.589455 4.461559 4.242985 18 C 5.112438 5.974447 4.744102 5.629360 5.028531 19 H 4.381028 5.277588 3.865018 4.873345 4.725068 20 H 4.914485 5.642755 4.664403 5.579314 4.579865 21 H 6.068909 6.903485 5.589578 6.610571 6.092089 22 O 8.685423 9.698660 8.574964 8.725952 8.066179 23 H 7.914632 8.876355 8.104831 7.791590 6.892560 24 C 5.949238 6.809994 6.415762 5.706163 4.683737 25 C 6.379345 7.293362 6.792817 5.921946 5.453261 26 C 6.827139 7.644748 7.370200 6.206142 5.877865 27 C 6.874931 7.543372 7.589618 6.280618 5.620969 28 C 6.463275 7.065742 7.238845 6.061428 4.863925 29 C 5.999248 6.691351 6.662714 5.783479 4.347489 30 H 6.009315 6.608005 6.696650 5.974016 4.126369 31 N 6.971798 7.377932 7.874285 6.625600 5.162048 32 O 7.645731 7.984177 8.589490 7.177919 5.975026 33 O 6.980885 7.300732 7.896220 6.819143 4.960512 34 H 7.484796 8.068230 8.255837 6.806807 6.277188 35 H 7.414670 8.246835 7.899671 6.688547 6.698503 36 H 6.674846 7.666641 6.925720 6.220183 6.031924 37 H 6.230848 7.042018 6.559364 6.362041 4.826807 16 17 18 19 20 16 H 0.000000 17 H 4.375669 0.000000 18 C 4.017320 3.078993 0.000000 19 H 3.681226 2.962434 1.097043 0.000000 20 H 3.411721 3.615114 1.097500 1.764602 0.000000 21 H 4.970754 3.942871 1.090869 1.790765 1.785089 22 O 7.902375 4.286588 4.689225 5.348855 5.367957 23 H 7.242026 3.614497 5.227553 5.769264 5.653843 24 C 5.521370 2.724977 5.125097 5.361236 5.281806 25 C 6.383266 2.999073 5.858975 5.932434 6.212357 26 C 7.089832 4.178344 7.121543 7.104376 7.416350 27 C 7.046473 4.946249 7.701696 7.716361 7.809627 28 C 6.263426 4.757476 7.140257 7.266982 7.075183 29 C 5.456998 3.791367 5.896980 6.142961 5.811920 30 H 5.111397 4.193226 5.756172 6.108731 5.482209 31 N 6.682319 6.013833 8.130804 8.274010 7.899587 32 O 7.605200 6.942449 9.230022 9.300237 9.033348 33 O 6.353538 6.269531 7.964954 8.199824 7.580934 34 H 7.817500 5.943181 8.732292 8.697808 8.824387 35 H 7.902046 4.778362 7.813462 7.718359 8.209525 36 H 6.752990 2.797760 5.655402 5.699923 6.188490 37 H 5.081520 3.052667 3.991818 4.614972 3.929415 21 22 23 24 25 21 H 0.000000 22 O 4.649268 0.000000 23 H 5.670431 2.443642 0.000000 24 C 5.983366 4.716180 2.652656 0.000000 25 C 6.669783 4.938997 2.912855 1.402985 0.000000 26 C 7.982599 6.249479 4.119520 2.434573 1.395826 27 C 8.637241 7.198698 4.913342 2.819986 2.419734 28 C 8.100541 7.024682 4.736580 2.405300 2.755988 29 C 6.825277 5.909854 3.758795 1.397549 2.413824 30 H 6.674990 6.159521 4.180226 2.168791 3.408069 31 N 9.117815 8.300655 6.009426 3.749361 4.230784 32 O 10.232232 9.295429 6.948085 4.720861 4.923999 33 O 8.935039 8.440579 6.264852 4.115535 4.922219 34 H 9.683447 8.218177 5.915971 3.902426 3.413800 35 H 8.631276 6.690205 4.713432 3.415332 2.153929 36 H 6.354085 4.324594 2.669669 2.153371 1.086182 37 H 4.717890 3.994485 2.627233 2.139009 3.411431 26 27 28 29 30 26 C 0.000000 27 C 1.393369 0.000000 28 C 2.390048 1.392539 0.000000 29 C 2.798496 2.441765 1.392996 0.000000 30 H 3.881629 3.411638 2.145618 1.083537 0.000000 31 N 3.738434 2.468423 1.474802 2.467902 2.659696 32 O 4.109708 2.717935 2.316848 3.565188 3.880302 33 O 4.706873 3.565686 2.317772 2.718841 2.391150 34 H 2.172318 1.082839 2.146174 3.412088 4.286878 35 H 1.085800 2.149627 3.378556 3.884263 4.967426 36 H 2.153670 3.401732 3.842141 3.395733 4.307081 37 H 4.562512 4.803988 3.977945 2.594885 2.377269 31 32 33 34 35 31 N 0.000000 32 O 1.230512 0.000000 33 O 1.229741 2.180049 0.000000 34 H 2.662976 2.393167 3.882917 0.000000 35 H 4.614886 4.774085 5.669492 2.507854 0.000000 36 H 5.316928 5.988257 5.985997 4.313366 2.478452 37 H 4.926957 6.099480 4.754187 5.859490 5.518450 36 37 36 H 0.000000 37 H 3.762342 0.000000 Stoichiometry C14H15N3O5 Framework group C1[X(C14H15N3O5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766076 -1.084959 -0.392316 2 7 0 -1.496836 -2.296923 -0.049399 3 6 0 -2.869420 -2.416626 -0.149779 4 7 0 -3.620097 -1.220391 -0.351357 5 6 0 -3.066143 -0.073544 -0.226614 6 6 0 -1.585519 0.107696 0.151948 7 6 0 -1.016749 1.418760 -0.376630 8 8 0 -0.632095 1.582988 -1.515907 9 8 0 -1.007644 2.369386 0.571750 10 6 0 -0.500992 3.670643 0.166490 11 6 0 -0.556012 4.578080 1.379551 12 1 0 -0.179261 5.571185 1.112765 13 1 0 -1.582496 4.686324 1.744032 14 1 0 0.060850 4.183406 2.192961 15 1 0 0.517555 3.541190 -0.210866 16 1 0 -1.117817 4.040813 -0.658219 17 1 0 -1.531108 0.124022 1.248196 18 6 0 -3.906109 1.158889 -0.415721 19 1 0 -3.830416 1.816949 0.458768 20 1 0 -3.551507 1.732483 -1.281604 21 1 0 -4.946439 0.871734 -0.574625 22 8 0 -3.428726 -3.492003 -0.054971 23 1 0 -1.005906 -3.180275 -0.119421 24 6 0 0.643284 -1.124431 0.181012 25 6 0 0.888248 -1.635045 1.464614 26 6 0 2.178600 -1.646932 1.996760 27 6 0 3.249174 -1.146481 1.258588 28 6 0 2.991633 -0.641841 -0.013488 29 6 0 1.713014 -0.623596 -0.565972 30 1 0 1.565481 -0.215393 -1.558774 31 7 0 4.115114 -0.112161 -0.808642 32 8 0 5.233055 -0.127321 -0.294699 33 8 0 3.866757 0.313782 -1.935209 34 1 0 4.261878 -1.143917 1.641946 35 1 0 2.351168 -2.050028 2.990086 36 1 0 0.060691 -2.034979 2.043401 37 1 0 -0.692304 -0.955530 -1.481227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3448442 0.2026587 0.1482099 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 32 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 33 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 36 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 37 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 360 symmetry adapted basis functions of A symmetry. 360 basis functions, 676 primitive gaussians, 360 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1812.3755239123 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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= 360 RedAO= T EigKep= 4.24D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1082.82080925 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0091 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21840 -19.18842 -19.18826 -19.16285 -19.12000 Alpha occ. eigenvalues -- -14.57953 -14.37252 -14.34543 -10.34277 -10.31576 Alpha occ. eigenvalues -- -10.27808 -10.26695 -10.26453 -10.26446 -10.24244 Alpha occ. eigenvalues -- -10.23646 -10.23102 -10.23023 -10.22983 -10.22820 Alpha occ. eigenvalues -- -10.20548 -10.20341 -1.23161 -1.12782 -1.05890 Alpha occ. eigenvalues -- -1.05226 -1.04050 -0.96450 -0.92361 -0.90037 Alpha occ. eigenvalues -- -0.83576 -0.81517 -0.79673 -0.78161 -0.75332 Alpha occ. eigenvalues -- -0.71354 -0.70072 -0.66129 -0.63682 -0.63358 Alpha occ. eigenvalues -- -0.60276 -0.59209 -0.56814 -0.55488 -0.55132 Alpha occ. eigenvalues -- -0.53954 -0.53736 -0.52051 -0.51821 -0.50655 Alpha occ. eigenvalues -- -0.49791 -0.48695 -0.47692 -0.47026 -0.46265 Alpha occ. eigenvalues -- -0.44795 -0.44714 -0.43278 -0.42942 -0.42108 Alpha occ. eigenvalues -- -0.41636 -0.41303 -0.40646 -0.40442 -0.39754 Alpha occ. eigenvalues -- -0.39079 -0.38226 -0.37499 -0.37140 -0.32631 Alpha occ. eigenvalues -- -0.31781 -0.31645 -0.31437 -0.30046 -0.29806 Alpha occ. eigenvalues -- -0.29374 -0.28939 -0.27787 -0.26797 -0.25763 Alpha virt. eigenvalues -- -0.09750 -0.05731 -0.04052 -0.02028 -0.01037 Alpha virt. eigenvalues -- 0.06235 0.07349 0.07672 0.09001 0.09594 Alpha virt. eigenvalues -- 0.10309 0.11384 0.11646 0.12672 0.13221 Alpha virt. eigenvalues -- 0.13905 0.14103 0.14726 0.15127 0.15754 Alpha virt. eigenvalues -- 0.16537 0.17013 0.17353 0.18014 0.18702 Alpha virt. eigenvalues -- 0.20380 0.21103 0.21320 0.22318 0.23326 Alpha virt. eigenvalues -- 0.24563 0.26213 0.27409 0.27779 0.28903 Alpha virt. eigenvalues -- 0.29334 0.29809 0.32388 0.34459 0.35395 Alpha virt. eigenvalues -- 0.39563 0.40779 0.42667 0.43442 0.46170 Alpha virt. eigenvalues -- 0.47618 0.48448 0.49514 0.49866 0.51104 Alpha virt. eigenvalues -- 0.51342 0.52088 0.52209 0.53705 0.54488 Alpha virt. eigenvalues -- 0.55265 0.55579 0.55829 0.56473 0.56681 Alpha virt. eigenvalues -- 0.57188 0.58069 0.58836 0.60565 0.61031 Alpha virt. eigenvalues -- 0.61546 0.62213 0.62694 0.63799 0.64597 Alpha virt. eigenvalues -- 0.65213 0.67279 0.68617 0.69347 0.69994 Alpha virt. eigenvalues -- 0.71095 0.72592 0.73489 0.75247 0.75881 Alpha virt. eigenvalues -- 0.76414 0.76769 0.77808 0.79439 0.79856 Alpha virt. eigenvalues -- 0.80488 0.80858 0.81519 0.82845 0.83541 Alpha virt. eigenvalues -- 0.84333 0.84819 0.86103 0.86408 0.86602 Alpha virt. eigenvalues -- 0.86766 0.87205 0.87889 0.88388 0.88836 Alpha virt. eigenvalues -- 0.90002 0.91196 0.91747 0.91954 0.92606 Alpha virt. eigenvalues -- 0.94160 0.94673 0.94754 0.96260 0.96725 Alpha virt. eigenvalues -- 0.98181 0.99630 1.00277 1.00901 1.03019 Alpha virt. eigenvalues -- 1.04206 1.04877 1.05322 1.06632 1.07703 Alpha virt. eigenvalues -- 1.09591 1.10457 1.11981 1.12928 1.14722 Alpha virt. eigenvalues -- 1.15876 1.18793 1.19772 1.21410 1.24557 Alpha virt. eigenvalues -- 1.24731 1.26860 1.27240 1.28194 1.30152 Alpha virt. eigenvalues -- 1.32365 1.33980 1.36609 1.37779 1.38573 Alpha virt. eigenvalues -- 1.39134 1.40825 1.42624 1.42784 1.43560 Alpha virt. eigenvalues -- 1.44572 1.45522 1.45980 1.47838 1.48236 Alpha virt. eigenvalues -- 1.50010 1.52204 1.54845 1.56111 1.60712 Alpha virt. eigenvalues -- 1.64075 1.65592 1.67043 1.68576 1.69755 Alpha virt. eigenvalues -- 1.70150 1.70892 1.71791 1.72890 1.74135 Alpha virt. eigenvalues -- 1.74792 1.77654 1.78000 1.78894 1.79243 Alpha virt. eigenvalues -- 1.80062 1.81030 1.82442 1.84242 1.84731 Alpha virt. eigenvalues -- 1.85839 1.86005 1.86935 1.87861 1.88394 Alpha virt. eigenvalues -- 1.89701 1.90976 1.91767 1.92902 1.93789 Alpha virt. eigenvalues -- 1.94283 1.96252 1.97411 1.98093 1.99828 Alpha virt. eigenvalues -- 2.00866 2.02095 2.03281 2.04658 2.06309 Alpha virt. eigenvalues -- 2.07964 2.10912 2.11299 2.11727 2.12365 Alpha virt. eigenvalues -- 2.13236 2.13898 2.14659 2.16492 2.16911 Alpha virt. eigenvalues -- 2.17912 2.20811 2.22607 2.23165 2.25579 Alpha virt. eigenvalues -- 2.26721 2.27081 2.28940 2.30493 2.31736 Alpha virt. eigenvalues -- 2.32548 2.36328 2.36713 2.38616 2.39305 Alpha virt. eigenvalues -- 2.40989 2.41916 2.48541 2.49425 2.50525 Alpha virt. eigenvalues -- 2.56239 2.57503 2.57754 2.58391 2.59549 Alpha virt. eigenvalues -- 2.61522 2.61998 2.63149 2.64419 2.65521 Alpha virt. eigenvalues -- 2.66969 2.69459 2.70144 2.71931 2.72414 Alpha virt. eigenvalues -- 2.76897 2.79249 2.80002 2.81043 2.86912 Alpha virt. eigenvalues -- 2.88285 2.90049 2.94406 2.95001 2.96768 Alpha virt. eigenvalues -- 2.99361 3.01762 3.05829 3.14628 3.16233 Alpha virt. eigenvalues -- 3.19262 3.25550 3.39813 3.72309 3.89520 Alpha virt. eigenvalues -- 3.96004 3.96896 4.01832 4.03669 4.06700 Alpha virt. eigenvalues -- 4.10799 4.11480 4.12998 4.14898 4.16844 Alpha virt. eigenvalues -- 4.28042 4.32763 4.34159 4.38356 4.43066 Alpha virt. eigenvalues -- 4.47277 4.49201 4.58867 4.70929 4.71918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21840 -19.18842 -19.18826 -19.16285 -19.12000 1 1 C 1S 0.00002 0.00001 0.00001 -0.00001 0.00001 2 2S 0.00011 0.00005 0.00006 -0.00005 -0.00001 3 2PX -0.00000 0.00004 -0.00001 -0.00000 -0.00009 4 2PY 0.00003 0.00002 -0.00000 0.00000 -0.00009 5 2PZ -0.00001 -0.00001 0.00001 0.00000 -0.00001 6 3S -0.00051 -0.00006 -0.00066 -0.00027 0.00096 7 3PX -0.00045 -0.00005 -0.00011 0.00028 0.00059 8 3PY -0.00047 -0.00016 0.00005 -0.00014 -0.00023 9 3PZ -0.00012 -0.00005 -0.00023 -0.00020 0.00058 10 4XX 0.00004 0.00003 0.00000 -0.00004 0.00005 11 4YY 0.00002 0.00004 0.00001 0.00005 0.00006 12 4ZZ 0.00001 0.00001 0.00002 -0.00000 0.00004 13 4XY 0.00000 0.00001 -0.00000 0.00005 0.00002 14 4XZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 15 4YZ -0.00002 0.00000 0.00000 -0.00002 -0.00002 16 2 N 1S 0.00001 0.00000 -0.00000 0.00001 0.00002 17 2S 0.00003 0.00002 -0.00001 0.00006 0.00015 18 2PX 0.00001 0.00000 0.00001 -0.00000 0.00001 19 2PY 0.00001 0.00000 -0.00000 0.00002 0.00007 20 2PZ 0.00000 -0.00000 0.00000 0.00001 0.00000 21 3S -0.00024 -0.00009 0.00017 -0.00025 -0.00137 22 3PX -0.00012 -0.00007 -0.00002 0.00008 0.00030 23 3PY -0.00015 -0.00007 0.00010 -0.00019 -0.00110 24 3PZ 0.00005 0.00002 -0.00002 -0.00001 0.00008 25 4XX 0.00003 -0.00000 0.00001 0.00002 -0.00001 26 4YY 0.00000 -0.00000 0.00000 0.00001 -0.00000 27 4ZZ 0.00001 0.00000 -0.00000 0.00005 0.00005 28 4XY -0.00000 -0.00001 0.00000 -0.00001 -0.00008 29 4XZ 0.00001 -0.00000 -0.00000 0.00001 0.00001 30 4YZ 0.00001 0.00001 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00004 32 2S 0.00001 -0.00000 0.00001 -0.00001 0.00032 33 2PX -0.00000 0.00000 -0.00000 0.00001 0.00003 34 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00002 35 2PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00000 36 3S -0.00002 -0.00002 -0.00007 0.00015 -0.00324 37 3PX -0.00013 -0.00003 -0.00004 0.00010 0.00258 38 3PY 0.00003 0.00005 -0.00008 0.00010 0.00477 39 3PZ -0.00001 -0.00000 0.00001 -0.00001 -0.00035 40 4XX -0.00000 0.00000 -0.00001 0.00000 -0.00024 41 4YY 0.00001 0.00000 -0.00000 0.00001 -0.00083 42 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00012 43 4XY -0.00000 -0.00000 -0.00000 0.00001 -0.00046 44 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00007 46 4 N 1S -0.00001 0.00000 -0.00000 0.00001 0.00002 47 2S -0.00003 0.00000 -0.00001 0.00003 0.00014 48 2PX -0.00000 -0.00000 0.00000 0.00001 0.00000 49 2PY -0.00001 -0.00000 -0.00000 0.00001 0.00004 50 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 51 3S 0.00030 -0.00004 0.00013 -0.00006 -0.00117 52 3PX 0.00003 -0.00001 0.00005 -0.00001 -0.00061 53 3PY 0.00021 0.00002 0.00001 -0.00010 -0.00047 54 3PZ -0.00004 -0.00002 0.00001 -0.00002 0.00000 55 4XX -0.00002 0.00000 -0.00000 0.00002 0.00004 56 4YY -0.00001 0.00000 -0.00001 0.00000 -0.00007 57 4ZZ -0.00002 0.00000 -0.00001 0.00003 0.00007 58 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00002 59 4XZ -0.00001 -0.00000 0.00000 -0.00001 0.00001 60 4YZ -0.00000 -0.00000 0.00000 -0.00001 0.00000 61 5 C 1S -0.00001 0.00000 0.00000 -0.00002 0.00003 62 2S -0.00004 0.00000 0.00000 -0.00006 0.00015 63 2PX 0.00002 0.00000 0.00000 -0.00000 0.00000 64 2PY -0.00000 0.00000 -0.00000 -0.00003 -0.00014 65 2PZ -0.00003 -0.00000 -0.00000 0.00001 -0.00001 66 3S 0.00012 -0.00001 -0.00008 0.00042 0.00034 67 3PX 0.00034 0.00001 -0.00004 -0.00039 -0.00087 68 3PY 0.00029 -0.00002 0.00008 0.00065 0.00056 69 3PZ 0.00011 0.00004 -0.00000 -0.00002 -0.00018 70 4XX 0.00001 -0.00000 -0.00000 -0.00004 0.00004 71 4YY 0.00001 -0.00000 -0.00000 -0.00002 0.00001 72 4ZZ -0.00002 0.00000 0.00000 -0.00001 0.00006 73 4XY 0.00000 -0.00000 0.00000 0.00003 0.00003 74 4XZ -0.00001 0.00000 -0.00000 0.00000 0.00001 75 4YZ 0.00001 -0.00000 -0.00000 -0.00001 0.00002 76 6 C 1S 0.00002 -0.00001 -0.00000 0.00002 -0.00000 77 2S 0.00015 -0.00003 -0.00001 0.00012 -0.00003 78 2PX -0.00001 -0.00001 0.00000 0.00005 -0.00004 79 2PY 0.00005 -0.00000 -0.00000 0.00009 -0.00005 80 2PZ -0.00005 0.00000 -0.00000 0.00003 0.00002 81 3S 0.00004 0.00025 0.00015 -0.00129 0.00066 82 3PX 0.00036 0.00012 0.00000 -0.00035 -0.00008 83 3PY -0.00010 0.00005 -0.00012 -0.00177 0.00029 84 3PZ 0.00079 -0.00005 0.00002 -0.00076 -0.00041 85 4XX 0.00003 -0.00000 0.00000 0.00005 -0.00001 86 4YY -0.00003 -0.00001 0.00000 -0.00001 0.00002 87 4ZZ -0.00002 -0.00001 -0.00000 0.00000 0.00001 88 4XY -0.00004 0.00000 -0.00000 -0.00002 0.00004 89 4XZ 0.00001 -0.00001 0.00000 -0.00001 -0.00001 90 4YZ 0.00002 -0.00000 0.00000 0.00001 0.00000 91 7 C 1S 0.00002 0.00000 -0.00000 -0.00002 0.00000 92 2S 0.00039 0.00001 -0.00000 0.00034 0.00003 93 2PX -0.00001 0.00000 -0.00000 -0.00003 0.00001 94 2PY 0.00026 0.00001 0.00000 -0.00003 0.00001 95 2PZ 0.00027 -0.00002 -0.00000 0.00009 -0.00000 96 3S -0.00169 -0.00002 0.00004 -0.00239 -0.00034 97 3PX 0.00022 0.00006 -0.00001 -0.00169 0.00017 98 3PY -0.00158 0.00006 -0.00000 -0.00079 0.00029 99 3PZ -0.00254 -0.00012 0.00003 0.00484 -0.00010 100 4XX 0.00001 -0.00000 -0.00000 -0.00017 -0.00000 101 4YY 0.00001 -0.00000 0.00000 -0.00003 -0.00002 102 4ZZ 0.00016 0.00001 -0.00000 -0.00083 -0.00000 103 4XY 0.00001 -0.00000 0.00000 -0.00003 -0.00002 104 4XZ -0.00005 -0.00001 -0.00000 0.00031 0.00000 105 4YZ 0.00003 -0.00000 0.00000 0.00014 -0.00000 106 8 O 1S -0.00004 0.00001 0.00000 0.99266 0.00000 107 2S 0.00025 0.00002 -0.00000 0.02534 0.00002 108 2PX -0.00002 -0.00001 -0.00000 -0.00038 0.00000 109 2PY -0.00004 0.00000 0.00000 -0.00014 0.00000 110 2PZ -0.00003 0.00000 0.00000 0.00110 0.00000 111 3S -0.00156 -0.00015 0.00002 0.01615 -0.00010 112 3PX 0.00025 0.00003 0.00000 -0.00064 -0.00001 113 3PY 0.00042 -0.00000 -0.00000 -0.00030 -0.00004 114 3PZ -0.00030 -0.00007 0.00000 0.00205 -0.00004 115 4XX 0.00014 0.00001 -0.00000 -0.00837 0.00001 116 4YY 0.00012 0.00001 -0.00000 -0.00838 0.00001 117 4ZZ 0.00003 -0.00001 -0.00000 -0.00786 0.00000 118 4XY -0.00002 -0.00000 -0.00000 0.00004 0.00000 119 4XZ 0.00005 0.00000 -0.00000 -0.00022 -0.00000 120 4YZ 0.00001 0.00000 -0.00000 -0.00009 -0.00001 121 9 O 1S 0.99264 -0.00000 0.00000 0.00011 0.00000 122 2S 0.02560 -0.00000 0.00000 0.00014 0.00000 123 2PX 0.00027 0.00000 0.00000 -0.00003 0.00000 124 2PY 0.00012 -0.00000 0.00000 -0.00007 0.00000 125 2PZ -0.00083 -0.00000 -0.00000 0.00003 -0.00000 126 3S 0.01430 0.00003 -0.00002 -0.00112 0.00000 127 3PX -0.00005 -0.00001 -0.00000 0.00027 -0.00002 128 3PY -0.00061 -0.00001 0.00000 0.00075 -0.00002 129 3PZ -0.00052 0.00000 0.00001 -0.00020 0.00001 130 4XX -0.00839 0.00000 0.00000 0.00005 0.00000 131 4YY -0.00845 -0.00000 0.00000 0.00013 0.00001 132 4ZZ -0.00840 -0.00000 0.00000 0.00003 -0.00000 133 4XY -0.00004 0.00000 0.00000 0.00004 0.00000 134 4XZ 0.00003 0.00000 -0.00000 -0.00000 0.00000 135 4YZ 0.00006 -0.00000 -0.00000 -0.00002 0.00000 136 10 C 1S 0.00001 0.00000 0.00000 -0.00001 0.00000 137 2S 0.00009 0.00000 -0.00000 -0.00000 0.00001 138 2PX -0.00014 -0.00000 -0.00000 0.00003 -0.00000 139 2PY -0.00029 -0.00000 -0.00000 0.00003 -0.00001 140 2PZ 0.00017 -0.00000 0.00000 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-0.006503 0.001162 4 N 0.000528 0.000224 0.007165 -0.085683 0.005826 0.000188 5 C -0.028115 -0.025390 -0.023759 0.002640 0.000044 0.004831 6 C 0.003518 -0.002569 0.005777 -0.000211 0.004686 -0.032905 7 C -0.001742 0.006385 0.000178 -0.000001 -0.000048 -0.003002 8 O 0.000018 0.002892 -0.000008 -0.000000 -0.000000 -0.003064 9 O 0.002923 -0.001423 0.000064 -0.000000 0.000000 0.000266 10 C -0.000105 0.000002 -0.000003 0.000000 -0.000000 -0.000013 11 C -0.000028 -0.000003 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 13 H 0.000137 -0.000004 0.000000 0.000000 0.000000 -0.000000 14 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000001 15 H 0.000018 -0.000018 0.000000 0.000000 0.000000 -0.000020 16 H -0.000006 0.000551 -0.000004 -0.000000 -0.000000 0.000004 17 H 0.000865 0.000084 -0.000143 0.000014 -0.000081 -0.006699 18 C 0.358406 0.358055 0.354462 -0.000100 0.000033 -0.000126 19 H 0.537700 -0.030058 -0.020474 0.000002 -0.000001 0.000006 20 H -0.030058 0.525543 -0.020393 0.000001 -0.000000 -0.000004 21 H -0.020474 -0.020393 0.499794 -0.000017 -0.000001 0.000001 22 O 0.000002 0.000001 -0.000017 8.037996 0.007393 -0.000070 23 H -0.000001 -0.000000 -0.000001 0.007393 0.395674 0.001295 24 C 0.000006 -0.000004 0.000001 -0.000070 0.001295 4.846994 25 C 0.000000 -0.000000 0.000000 -0.000017 0.001234 0.519785 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000178 -0.012575 27 C 0.000000 -0.000000 -0.000000 0.000000 -0.000012 -0.034260 28 C 0.000000 0.000000 0.000000 -0.000000 -0.000038 -0.013239 29 C -0.000000 0.000000 0.000000 0.000000 0.000650 0.460237 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000011 -0.035864 31 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.003217 32 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 33 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.001391 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000127 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000003 0.003319 36 H 0.000000 -0.000000 -0.000000 -0.000018 0.000467 -0.043704 37 H 0.000007 -0.000004 -0.000004 0.000043 -0.000531 -0.047721 25 26 27 28 29 30 1 C -0.057538 0.005465 0.000775 0.005316 -0.034475 -0.007505 2 N -0.009968 0.000323 0.000010 -0.000141 0.003445 0.000104 3 C 0.000462 -0.000001 0.000000 0.000000 -0.000087 0.000000 4 N -0.000032 -0.000000 -0.000000 -0.000000 0.000002 0.000001 5 C 0.000078 0.000001 -0.000000 0.000001 -0.000060 -0.000012 6 C -0.007675 -0.000041 0.000010 -0.000282 -0.004475 -0.000243 7 C -0.000166 -0.000006 -0.000003 -0.000083 0.004480 0.000273 8 O -0.000025 -0.000000 0.000002 0.000013 0.000121 0.005037 9 O -0.000037 -0.000001 -0.000000 0.000005 -0.000310 0.000005 10 C 0.000004 0.000000 -0.000000 -0.000004 -0.000022 -0.000007 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000001 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 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 15 H -0.000000 -0.000001 0.000000 0.000006 0.000105 0.000042 16 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 17 H 0.004981 -0.000036 -0.000008 0.000008 0.000238 0.000008 18 C -0.000003 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 22 O -0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.001234 -0.000178 -0.000012 -0.000038 0.000650 0.000011 24 C 0.519785 -0.012575 -0.034260 -0.013239 0.460237 -0.035864 25 C 4.998916 0.511004 -0.039942 -0.041937 -0.058228 0.005333 26 C 0.511004 4.914094 0.489289 -0.010175 -0.045355 -0.000191 27 C -0.039942 0.489289 5.041182 0.501749 -0.100413 0.005426 28 C -0.041937 -0.010175 0.501749 4.917584 0.458327 -0.029424 29 C -0.058228 -0.045355 -0.100413 0.458327 5.197145 0.341538 30 H 0.005333 -0.000191 0.005426 -0.029424 0.341538 0.499188 31 N 0.000427 0.003642 -0.041601 0.163412 -0.032027 -0.010890 32 O -0.000014 0.001147 0.001380 -0.099247 0.007225 0.000178 33 O -0.000003 -0.000043 0.007334 -0.096732 0.001583 0.017932 34 H 0.004105 -0.037502 0.348133 -0.028719 0.005805 -0.000122 35 H -0.037626 0.362398 -0.037809 0.003230 0.000890 0.000014 36 H 0.356925 -0.040696 0.004436 0.000265 0.006212 -0.000107 37 H 0.006362 -0.000105 -0.000009 0.000229 -0.004226 0.005797 31 32 33 34 35 36 1 C -0.000118 0.000000 -0.000010 0.000008 -0.000159 -0.011409 2 N 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.012157 3 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000079 4 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000007 5 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000141 6 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000021 7 C 0.000001 0.000000 -0.000001 0.000000 -0.000000 0.000125 8 O -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 9 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000004 10 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 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 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000000 -0.000000 0.000001 0.000000 0.000000 -0.000000 16 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 0.001910 18 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000001 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000018 23 H 0.000000 -0.000000 -0.000000 -0.000000 0.000003 0.000467 24 C 0.003217 -0.000007 0.001391 0.000127 0.003319 -0.043704 25 C 0.000427 -0.000014 -0.000003 0.004105 -0.037626 0.356925 26 C 0.003642 0.001147 -0.000043 -0.037502 0.362398 -0.040696 27 C -0.041601 0.001380 0.007334 0.348133 -0.037809 0.004436 28 C 0.163412 -0.099247 -0.096732 -0.028719 0.003230 0.000265 29 C -0.032027 0.007225 0.001583 0.005805 0.000890 0.006212 30 H -0.010890 0.000178 0.017932 -0.000122 0.000014 -0.000107 31 N 5.953033 0.296761 0.292631 -0.011702 -0.000077 0.000005 32 O 0.296761 8.270232 -0.103202 0.017718 0.000002 -0.000000 33 O 0.292631 -0.103202 8.266861 0.000172 0.000001 0.000000 34 H -0.011702 0.017718 0.000172 0.519064 -0.004413 -0.000121 35 H -0.000077 0.000002 0.000001 -0.004413 0.558720 -0.004457 36 H 0.000005 -0.000000 0.000000 -0.000121 -0.004457 0.556151 37 H 0.000001 0.000000 -0.000002 -0.000000 0.000002 0.000317 37 1 C 0.375661 2 N -0.050182 3 C 0.000652 4 N 0.000547 5 C -0.001812 6 C -0.054944 7 C -0.002261 8 O 0.010142 9 O 0.000292 10 C 0.000003 11 C -0.000000 12 H -0.000000 13 H 0.000000 14 H 0.000000 15 H -0.000005 16 H -0.000001 17 H 0.005915 18 C 0.000085 19 H 0.000007 20 H -0.000004 21 H -0.000004 22 O 0.000043 23 H -0.000531 24 C -0.047721 25 C 0.006362 26 C -0.000105 27 C -0.000009 28 C 0.000229 29 C -0.004226 30 H 0.005797 31 N 0.000001 32 O 0.000000 33 O -0.000002 34 H -0.000000 35 H 0.000002 36 H 0.000317 37 H 0.576394 Mulliken charges: 1 1 C 0.005424 2 N -0.637559 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.251976 7 C 0.640421 8 O -0.482292 9 O -0.464589 10 C -0.044427 11 C -0.462777 12 H 0.162442 13 H 0.164275 14 H 0.167000 15 H 0.173145 16 H 0.166637 17 H 0.194438 18 C -0.531976 19 H 0.176252 20 H 0.186603 21 H 0.197557 22 O -0.476208 23 H 0.337794 24 C 0.101048 25 C -0.156403 26 C -0.140459 27 C -0.145672 28 C 0.269875 29 C -0.208323 30 H 0.203482 31 N 0.383284 32 O -0.392175 33 O -0.387911 34 H 0.187446 35 H 0.155957 36 H 0.161577 37 H 0.179356 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.184780 2 N -0.299765 3 C 0.681248 4 N -0.462072 5 C 0.349558 6 C -0.057538 7 C 0.640421 8 O -0.482292 9 O -0.464589 10 C 0.295355 11 C 0.030940 18 C 0.028436 22 O -0.476208 24 C 0.101048 25 C 0.005173 26 C 0.015498 27 C 0.041773 28 C 0.269875 29 C -0.004841 31 N 0.383284 32 O -0.392175 33 O -0.387911 Electronic spatial extent (au): = 7321.9214 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2226 Y= 3.6885 Z= 3.8344 Tot= 5.3252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3357 YY= -122.3013 ZZ= -125.7027 XY= -25.0677 XZ= 8.7896 YZ= 1.2255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5558 YY= 13.4786 ZZ= 10.0772 XY= -25.0677 XZ= 8.7896 YZ= 1.2255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.4051 YYY= 109.1422 ZZZ= 11.8244 XYY= 62.9053 XXY= 74.9706 XXZ= 38.7032 XZZ= 0.6851 YZZ= -16.9767 YYZ= 5.8314 XYZ= 0.0869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6285.5031 YYYY= -3052.5205 ZZZZ= -798.6908 XXXY= -370.7935 XXXZ= 122.7407 YYYX= -206.5481 YYYZ= 20.7857 ZZZX= 19.1245 ZZZY= -15.0778 XXYY= -1621.0296 XXZZ= -1034.4832 YYZZ= -642.7086 XXYZ= -19.2514 YYXZ= -2.8167 ZZXY= -16.7485 N-N= 1.812375523912D+03 E-N=-6.148590167740D+03 KE= 1.073036425418D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.218397 29.024037 2 O -19.188419 29.030163 3 O -19.188261 29.030343 4 O -19.162848 29.025809 5 O -19.120005 29.026035 6 O -14.579529 21.965118 7 O -14.372523 21.955500 8 O -14.345433 21.959541 9 O -10.342766 15.887456 10 O -10.315758 15.886661 11 O -10.278075 15.884091 12 O -10.266951 15.890001 13 O -10.264535 15.886633 14 O -10.264463 15.880357 15 O -10.242442 15.887113 16 O -10.236460 15.881295 17 O -10.231021 15.878747 18 O -10.230226 15.880447 19 O -10.229827 15.879076 20 O -10.228199 15.883384 21 O -10.205478 15.881288 22 O -10.203408 15.881555 23 O -1.231611 2.512104 24 O -1.127821 2.477131 25 O -1.058897 2.820192 26 O -1.052256 2.370274 27 O -1.040498 2.799328 28 O -0.964502 2.045560 29 O -0.923610 1.901166 30 O -0.900373 1.649903 31 O -0.835756 1.700328 32 O -0.815166 1.743569 33 O -0.796732 1.595907 34 O -0.781606 1.598846 35 O -0.753323 1.466411 36 O -0.713539 1.941401 37 O -0.700723 1.649608 38 O -0.661286 1.602026 39 O -0.636818 1.659521 40 O -0.633583 1.618403 41 O -0.602762 1.822600 42 O -0.592087 1.900163 43 O -0.568136 1.809410 44 O -0.554884 1.698956 45 O -0.551318 1.307793 46 O -0.539537 1.609853 47 O -0.537362 1.430802 48 O -0.520507 1.745874 49 O -0.518210 2.054806 50 O -0.506546 1.267525 51 O -0.497915 2.027581 52 O -0.486953 1.858829 53 O -0.476918 1.655101 54 O -0.470261 1.519682 55 O -0.462651 1.358056 56 O -0.447946 1.312871 57 O -0.447143 1.258684 58 O -0.432781 1.436291 59 O -0.429415 1.564146 60 O -0.421082 1.679967 61 O -0.416355 1.311115 62 O -0.413028 1.347505 63 O -0.406462 1.377033 64 O -0.404416 1.509004 65 O -0.397536 1.596207 66 O -0.390790 1.304419 67 O -0.382264 1.363202 68 O -0.374986 1.695397 69 O -0.371404 1.779579 70 O -0.326315 2.160455 71 O -0.317809 1.911624 72 O -0.316446 2.185961 73 O -0.314366 2.393307 74 O -0.300455 2.248189 75 O -0.298062 2.565500 76 O -0.293745 1.380860 77 O -0.289387 1.394934 78 O -0.277872 1.888306 79 O -0.267969 2.126856 80 O -0.257629 2.123444 81 V -0.097495 2.191592 82 V -0.057314 1.743569 83 V -0.040523 1.434062 84 V -0.020282 2.175328 85 V -0.010373 1.953399 86 V 0.062346 1.804881 87 V 0.073495 1.136524 88 V 0.076717 1.359044 89 V 0.090009 1.321331 90 V 0.095936 1.050498 91 V 0.103093 1.511723 92 V 0.113839 1.550134 93 V 0.116461 1.477831 94 V 0.126718 1.427600 95 V 0.132213 1.271182 96 V 0.139054 1.186888 97 V 0.141030 1.227716 98 V 0.147264 1.126011 99 V 0.151268 1.245419 100 V 0.157536 1.171314 101 V 0.165367 1.707487 102 V 0.170132 1.377117 103 V 0.173528 1.832067 104 V 0.180135 1.140006 105 V 0.187020 1.894754 106 V 0.203805 1.966332 107 V 0.211027 1.987818 108 V 0.213204 1.859999 109 V 0.223177 2.217275 110 V 0.233263 2.147496 111 V 0.245630 2.422850 112 V 0.262128 2.520343 113 V 0.274090 2.329846 114 V 0.277792 2.044414 115 V 0.289033 2.368376 116 V 0.293340 1.843654 117 V 0.298089 2.263189 118 V 0.323877 1.930102 119 V 0.344586 2.115696 120 V 0.353946 2.142292 121 V 0.395633 2.397406 122 V 0.407795 2.244860 123 V 0.426666 2.355797 124 V 0.434421 2.438475 125 V 0.461697 2.142944 126 V 0.476182 2.373691 127 V 0.484482 2.103437 128 V 0.495145 1.994716 129 V 0.498661 2.107776 130 V 0.511039 1.853505 131 V 0.513417 2.103619 132 V 0.520878 2.164918 133 V 0.522086 1.702199 134 V 0.537052 2.032159 135 V 0.544882 2.200849 136 V 0.552655 2.276235 137 V 0.555792 2.312321 138 V 0.558287 2.210941 139 V 0.564734 2.273148 140 V 0.566807 2.278118 141 V 0.571884 2.398290 142 V 0.580690 2.148590 143 V 0.588356 2.395499 144 V 0.605653 2.195762 145 V 0.610305 2.500367 146 V 0.615464 2.833065 147 V 0.622126 2.677725 148 V 0.626943 2.524001 149 V 0.637987 2.383949 150 V 0.645967 2.753059 151 V 0.652126 2.444338 152 V 0.672792 2.601422 153 V 0.686169 3.150600 154 V 0.693470 2.488771 155 V 0.699941 2.579885 156 V 0.710949 2.442851 157 V 0.725923 2.324272 158 V 0.734893 2.571129 159 V 0.752470 2.617160 160 V 0.758812 2.739956 161 V 0.764137 2.502913 162 V 0.767692 2.390463 163 V 0.778077 2.481765 164 V 0.794394 2.584706 165 V 0.798555 2.773176 166 V 0.804878 2.665275 167 V 0.808577 2.512315 168 V 0.815191 2.481940 169 V 0.828447 2.466683 170 V 0.835410 2.581926 171 V 0.843329 2.575614 172 V 0.848195 2.548007 173 V 0.861027 2.616443 174 V 0.864082 2.734050 175 V 0.866023 2.607409 176 V 0.867656 2.510058 177 V 0.872047 2.599860 178 V 0.878888 2.475865 179 V 0.883878 2.573486 180 V 0.888362 2.522707 181 V 0.900023 2.510142 182 V 0.911961 2.655578 183 V 0.917469 2.583061 184 V 0.919545 2.565203 185 V 0.926064 2.572758 186 V 0.941603 2.637094 187 V 0.946728 2.732787 188 V 0.947544 3.217977 189 V 0.962595 2.697749 190 V 0.967253 2.599233 191 V 0.981806 2.755618 192 V 0.996301 3.112466 193 V 1.002765 2.558354 194 V 1.009005 2.723957 195 V 1.030187 3.079252 196 V 1.042057 2.783082 197 V 1.048772 2.717901 198 V 1.053224 2.761622 199 V 1.066323 2.918485 200 V 1.077035 2.625750 201 V 1.095911 2.590789 202 V 1.104575 2.709901 203 V 1.119812 2.567710 204 V 1.129277 2.711883 205 V 1.147220 2.837090 206 V 1.158760 2.758253 207 V 1.187933 2.912756 208 V 1.197715 2.538762 209 V 1.214097 2.613826 210 V 1.245571 2.507040 211 V 1.247308 2.727437 212 V 1.268604 2.501986 213 V 1.272397 2.723116 214 V 1.281938 2.582409 215 V 1.301521 2.644838 216 V 1.323649 2.644842 217 V 1.339802 2.672555 218 V 1.366092 2.684855 219 V 1.377791 2.647463 220 V 1.385727 2.575688 221 V 1.391337 2.675161 222 V 1.408251 2.657457 223 V 1.426239 2.708826 224 V 1.427843 2.678544 225 V 1.435600 2.676128 226 V 1.445719 2.684876 227 V 1.455217 2.702121 228 V 1.459796 2.667713 229 V 1.478385 2.704226 230 V 1.482359 2.826753 231 V 1.500103 2.803923 232 V 1.522039 2.958909 233 V 1.548451 2.856726 234 V 1.561105 2.929893 235 V 1.607117 2.930380 236 V 1.640751 2.897616 237 V 1.655916 3.020131 238 V 1.670434 2.970671 239 V 1.685759 3.183990 240 V 1.697547 3.088109 241 V 1.701496 2.960239 242 V 1.708916 2.957786 243 V 1.717914 3.059527 244 V 1.728899 3.132903 245 V 1.741346 3.016800 246 V 1.747918 3.222900 247 V 1.776540 3.269748 248 V 1.779998 3.088710 249 V 1.788937 3.231135 250 V 1.792429 3.118863 251 V 1.800623 2.885724 252 V 1.810302 3.179495 253 V 1.824422 3.344744 254 V 1.842418 3.200438 255 V 1.847307 3.215109 256 V 1.858390 3.293708 257 V 1.860051 3.243026 258 V 1.869351 3.177814 259 V 1.878610 3.190970 260 V 1.883943 3.226782 261 V 1.897006 3.324693 262 V 1.909757 3.141729 263 V 1.917669 3.336989 264 V 1.929023 3.292603 265 V 1.937891 3.406635 266 V 1.942827 3.288416 267 V 1.962517 3.317398 268 V 1.974107 3.422595 269 V 1.980929 3.356746 270 V 1.998276 3.540824 271 V 2.008660 3.507391 272 V 2.020955 3.443784 273 V 2.032808 3.511118 274 V 2.046583 3.480067 275 V 2.063090 3.599776 276 V 2.079637 3.528120 277 V 2.109117 3.538296 278 V 2.112990 3.481384 279 V 2.117270 3.507765 280 V 2.123651 3.554155 281 V 2.132356 3.514447 282 V 2.138978 3.639476 283 V 2.146589 3.673942 284 V 2.164919 3.615361 285 V 2.169110 3.632812 286 V 2.179125 3.660584 287 V 2.208106 3.672775 288 V 2.226073 3.589480 289 V 2.231652 3.689362 290 V 2.255790 3.590032 291 V 2.267205 3.637793 292 V 2.270812 3.635198 293 V 2.289403 3.757286 294 V 2.304931 3.751786 295 V 2.317356 3.838233 296 V 2.325483 3.777771 297 V 2.363279 3.730220 298 V 2.367133 3.849026 299 V 2.386159 3.849554 300 V 2.393049 3.915492 301 V 2.409892 3.931615 302 V 2.419160 3.936571 303 V 2.485415 4.069602 304 V 2.494247 4.026145 305 V 2.505247 3.920157 306 V 2.562389 4.107274 307 V 2.575027 4.010723 308 V 2.577537 3.993151 309 V 2.583913 4.065786 310 V 2.595490 4.317548 311 V 2.615219 4.241990 312 V 2.619978 4.275014 313 V 2.631490 4.323102 314 V 2.644192 4.189774 315 V 2.655213 4.161915 316 V 2.669691 4.375452 317 V 2.694591 4.165363 318 V 2.701438 4.297614 319 V 2.719305 4.458351 320 V 2.724136 4.468565 321 V 2.768967 4.448676 322 V 2.792488 4.790830 323 V 2.800023 4.626637 324 V 2.810426 4.631249 325 V 2.869118 4.739866 326 V 2.882845 5.286722 327 V 2.900490 4.864519 328 V 2.944059 4.823623 329 V 2.950011 4.906349 330 V 2.967682 4.952821 331 V 2.993609 4.789952 332 V 3.017618 5.053436 333 V 3.058287 4.880610 334 V 3.146278 4.913676 335 V 3.162328 5.139509 336 V 3.192621 4.966616 337 V 3.255495 5.224015 338 V 3.398134 5.299290 339 V 3.723086 10.107139 340 V 3.895203 10.176328 341 V 3.960040 10.351702 342 V 3.968963 10.510222 343 V 4.018323 10.613639 344 V 4.036692 10.291944 345 V 4.066999 10.208327 346 V 4.107990 10.284446 347 V 4.114800 10.376080 348 V 4.129979 10.343340 349 V 4.148977 10.308770 350 V 4.168442 10.380628 351 V 4.280420 10.383643 352 V 4.327630 10.305477 353 V 4.341587 10.519768 354 V 4.383555 10.388302 355 V 4.430665 10.314919 356 V 4.472775 10.759513 357 V 4.492015 11.125152 358 V 4.588670 11.354122 359 V 4.709287 10.677684 360 V 4.719178 10.804009 Total kinetic energy from orbitals= 1.073036425418D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/598541/Gau-9498.EIn" output file "/scratch/webmo-13362/598541/Gau-9498.EOu" message file "/scratch/webmo-13362/598541/Gau-9498.EMs" fchk file "/scratch/webmo-13362/598541/Gau-9498.EFC" mat. el file "/scratch/webmo-13362/598541/Gau-9498.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/598541/Gau-9498.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 118 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 118 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 118 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 302 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 302 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 302 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 354 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 37 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 76 to matrix element file. Write BOND TYPES from file 0 offset 0 length 76 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 37 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 37 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 37 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 37 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 37 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 148 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 37 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 37 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 37 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 37 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 37 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 37 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 37 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 37 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 111 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 111 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 64980 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 64980 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 64980 length 64980 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 64980 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 129600 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 194940 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 360 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 129600 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 64980 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 64980 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 64980 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 64980 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C14H15O5N3 Biginelli product A Conformer 1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.26690 2 C 1 s Val( 2s) 0.94061 -0.15886 3 C 1 s Ryd( 3s) 0.00175 1.54134 4 C 1 s Ryd( 4s) 0.00005 4.39500 5 C 1 px Val( 2p) 0.99278 -0.08490 6 C 1 px Ryd( 3p) 0.00368 0.80133 7 C 1 py Val( 2p) 0.89353 -0.08148 8 C 1 py Ryd( 3p) 0.00400 0.71280 9 C 1 pz Val( 2p) 1.21035 -0.12511 10 C 1 pz Ryd( 3p) 0.00504 1.00322 11 C 1 dxy Ryd( 3d) 0.00115 2.23575 12 C 1 dxz Ryd( 3d) 0.00073 2.10047 13 C 1 dyz Ryd( 3d) 0.00104 2.02539 14 C 1 dx2y2 Ryd( 3d) 0.00075 2.21788 15 C 1 dz2 Ryd( 3d) 0.00166 2.27399 16 N 2 s Cor( 1s) 2.00000 -14.37248 17 N 2 s Val( 2s) 1.28656 -0.44513 18 N 2 s Ryd( 3s) 0.00118 1.60971 19 N 2 s Ryd( 4s) 0.00006 3.86435 20 N 2 px Val( 2p) 1.31992 -0.22503 21 N 2 px Ryd( 3p) 0.00139 1.18512 22 N 2 py Val( 2p) 1.35110 -0.22898 23 N 2 py Ryd( 3p) 0.00235 1.28097 24 N 2 pz Val( 2p) 1.72684 -0.26293 25 N 2 pz Ryd( 3p) 0.00369 0.86098 26 N 2 dxy Ryd( 3d) 0.00090 2.31459 27 N 2 dxz Ryd( 3d) 0.00057 1.90760 28 N 2 dyz Ryd( 3d) 0.00046 1.91000 29 N 2 dx2y2 Ryd( 3d) 0.00119 2.36252 30 N 2 dz2 Ryd( 3d) 0.00134 2.15834 31 C 3 s Cor( 1s) 2.00000 -10.31573 32 C 3 s Val( 2s) 0.73664 -0.06366 33 C 3 s Ryd( 3s) 0.00412 1.34165 34 C 3 s Ryd( 4s) 0.00041 3.21188 35 C 3 px Val( 2p) 0.80378 0.03801 36 C 3 px Ryd( 3p) 0.01168 0.72423 37 C 3 py Val( 2p) 0.78790 0.04140 38 C 3 py Ryd( 3p) 0.01490 0.76139 39 C 3 pz Val( 2p) 0.81835 -0.11851 40 C 3 pz Ryd( 3p) 0.00198 0.59292 41 C 3 dxy Ryd( 3d) 0.00269 2.56913 42 C 3 dxz Ryd( 3d) 0.00196 2.04274 43 C 3 dyz Ryd( 3d) 0.00215 2.12239 44 C 3 dx2y2 Ryd( 3d) 0.00391 2.55362 45 C 3 dz2 Ryd( 3d) 0.00046 2.35853 46 N 4 s Cor( 1s) 2.00000 -14.34541 47 N 4 s Val( 2s) 1.40115 -0.39878 48 N 4 s Ryd( 3s) 0.00140 1.79351 49 N 4 s Ryd( 4s) 0.00002 4.00922 50 N 4 px Val( 2p) 1.64031 -0.21305 51 N 4 px Ryd( 3p) 0.00519 0.92094 52 N 4 py Val( 2p) 1.23264 -0.14940 53 N 4 py Ryd( 3p) 0.00193 1.27780 54 N 4 pz Val( 2p) 1.20700 -0.19254 55 N 4 pz Ryd( 3p) 0.00077 0.85064 56 N 4 dxy Ryd( 3d) 0.00314 2.44985 57 N 4 dxz Ryd( 3d) 0.00259 1.85693 58 N 4 dyz Ryd( 3d) 0.00075 1.96269 59 N 4 dx2y2 Ryd( 3d) 0.00221 2.24433 60 N 4 dz2 Ryd( 3d) 0.00182 2.11260 61 C 5 s Cor( 1s) 2.00000 -10.27804 62 C 5 s Val( 2s) 0.86342 -0.11821 63 C 5 s Ryd( 3s) 0.00248 1.00192 64 C 5 s Ryd( 4s) 0.00014 4.12705 65 C 5 px Val( 2p) 0.97302 -0.04054 66 C 5 px Ryd( 3p) 0.00847 0.89319 67 C 5 py Val( 2p) 0.95636 -0.01536 68 C 5 py Ryd( 3p) 0.00505 0.88018 69 C 5 pz Val( 2p) 0.82279 -0.13186 70 C 5 pz Ryd( 3p) 0.00303 0.65815 71 C 5 dxy Ryd( 3d) 0.00155 2.41135 72 C 5 dxz Ryd( 3d) 0.00043 2.00045 73 C 5 dyz Ryd( 3d) 0.00140 2.02299 74 C 5 dx2y2 Ryd( 3d) 0.00160 2.35216 75 C 5 dz2 Ryd( 3d) 0.00048 2.19714 76 C 6 s Cor( 1s) 1.99999 -10.24239 77 C 6 s Val( 2s) 1.01287 -0.19454 78 C 6 s Ryd( 3s) 0.00086 1.71364 79 C 6 s Ryd( 4s) 0.00004 4.37233 80 C 6 px Val( 2p) 1.08132 -0.11195 81 C 6 px Ryd( 3p) 0.00167 0.74187 82 C 6 py Val( 2p) 1.06814 -0.11579 83 C 6 py Ryd( 3p) 0.00445 0.85148 84 C 6 pz Val( 2p) 1.23226 -0.13744 85 C 6 pz Ryd( 3p) 0.00397 0.98863 86 C 6 dxy Ryd( 3d) 0.00064 2.18094 87 C 6 dxz Ryd( 3d) 0.00048 2.01178 88 C 6 dyz Ryd( 3d) 0.00058 2.07143 89 C 6 dx2y2 Ryd( 3d) 0.00085 2.21039 90 C 6 dz2 Ryd( 3d) 0.00146 2.23379 91 C 7 s Cor( 1s) 2.00000 -10.34273 92 C 7 s Val( 2s) 0.77043 -0.12623 93 C 7 s Ryd( 3s) 0.00464 1.29053 94 C 7 s Ryd( 4s) 0.00047 3.74923 95 C 7 px Val( 2p) 0.78940 -0.13103 96 C 7 px Ryd( 3p) 0.00463 0.72100 97 C 7 py Val( 2p) 0.84182 -0.04438 98 C 7 py Ryd( 3p) 0.00592 0.87497 99 C 7 pz Val( 2p) 0.71373 0.03154 100 C 7 pz Ryd( 3p) 0.02283 0.79151 101 C 7 dxy Ryd( 3d) 0.00120 2.09734 102 C 7 dxz Ryd( 3d) 0.00243 2.23899 103 C 7 dyz Ryd( 3d) 0.00410 2.47075 104 C 7 dx2y2 Ryd( 3d) 0.00083 2.19575 105 C 7 dz2 Ryd( 3d) 0.00240 2.48563 106 O 8 s Cor( 1s) 2.00000 -19.16272 107 O 8 s Val( 2s) 1.70206 -0.69028 108 O 8 s Ryd( 3s) 0.00032 2.09882 109 O 8 s Ryd( 4s) 0.00005 3.64823 110 O 8 px Val( 2p) 1.48049 -0.27253 111 O 8 px Ryd( 3p) 0.00065 1.09981 112 O 8 py Val( 2p) 1.80630 -0.27829 113 O 8 py Ryd( 3p) 0.00165 1.17862 114 O 8 pz Val( 2p) 1.59281 -0.30388 115 O 8 pz Ryd( 3p) 0.00041 1.31346 116 O 8 dxy Ryd( 3d) 0.00050 1.86212 117 O 8 dxz Ryd( 3d) 0.00418 2.14156 118 O 8 dyz Ryd( 3d) 0.00379 2.09191 119 O 8 dx2y2 Ryd( 3d) 0.00056 1.86238 120 O 8 dz2 Ryd( 3d) 0.00521 2.42220 121 O 9 s Cor( 1s) 2.00000 -19.21834 122 O 9 s Val( 2s) 1.62596 -0.74763 123 O 9 s Ryd( 3s) 0.00134 2.06126 124 O 9 s Ryd( 4s) 0.00008 3.70129 125 O 9 px Val( 2p) 1.75120 -0.34296 126 O 9 px Ryd( 3p) 0.00174 1.13282 127 O 9 py Val( 2p) 1.42894 -0.32379 128 O 9 py Ryd( 3p) 0.00084 1.45331 129 O 9 pz Val( 2p) 1.73202 -0.35659 130 O 9 pz Ryd( 3p) 0.00175 1.21643 131 O 9 dxy Ryd( 3d) 0.00060 2.04377 132 O 9 dxz Ryd( 3d) 0.00212 1.90717 133 O 9 dyz Ryd( 3d) 0.00247 2.41908 134 O 9 dx2y2 Ryd( 3d) 0.00069 2.15250 135 O 9 dz2 Ryd( 3d) 0.00218 2.06803 136 C 10 s Cor( 1s) 1.99999 -10.26449 137 C 10 s Val( 2s) 1.04870 -0.21894 138 C 10 s Ryd( 3s) 0.00232 1.22327 139 C 10 s Ryd( 4s) 0.00005 4.26411 140 C 10 px Val( 2p) 1.18259 -0.11211 141 C 10 px Ryd( 3p) 0.00166 0.68301 142 C 10 py Val( 2p) 0.76111 -0.07019 143 C 10 py Ryd( 3p) 0.00253 0.67007 144 C 10 pz Val( 2p) 1.11132 -0.09649 145 C 10 pz Ryd( 3p) 0.00295 0.64027 146 C 10 dxy Ryd( 3d) 0.00109 1.96048 147 C 10 dxz Ryd( 3d) 0.00130 2.05861 148 C 10 dyz Ryd( 3d) 0.00122 2.21532 149 C 10 dx2y2 Ryd( 3d) 0.00165 2.12716 150 C 10 dz2 Ryd( 3d) 0.00099 2.03256 151 C 11 s Cor( 1s) 1.99999 -10.20337 152 C 11 s Val( 2s) 1.11887 -0.21746 153 C 11 s Ryd( 3s) 0.00044 1.22147 154 C 11 s Ryd( 4s) 0.00003 4.23348 155 C 11 px Val( 2p) 1.25257 -0.10684 156 C 11 px Ryd( 3p) 0.00144 0.61980 157 C 11 py Val( 2p) 1.18549 -0.09923 158 C 11 py Ryd( 3p) 0.00181 0.60542 159 C 11 pz Val( 2p) 1.14153 -0.09077 160 C 11 pz Ryd( 3p) 0.00104 0.55385 161 C 11 dxy Ryd( 3d) 0.00055 1.90064 162 C 11 dxz Ryd( 3d) 0.00097 2.01253 163 C 11 dyz Ryd( 3d) 0.00094 2.11453 164 C 11 dx2y2 Ryd( 3d) 0.00112 2.08042 165 C 11 dz2 Ryd( 3d) 0.00054 1.94909 166 H 12 s Val( 1s) 0.75258 0.07816 167 H 12 s Ryd( 2s) 0.00060 0.63631 168 H 13 s Val( 1s) 0.75864 0.08145 169 H 13 s Ryd( 2s) 0.00117 0.63774 170 H 14 s Val( 1s) 0.75693 0.08310 171 H 14 s Ryd( 2s) 0.00115 0.63689 172 H 15 s Val( 1s) 0.76439 0.07840 173 H 15 s Ryd( 2s) 0.00187 0.62793 174 H 16 s Val( 1s) 0.76849 0.07436 175 H 16 s Ryd( 2s) 0.00185 0.62686 176 H 17 s Val( 1s) 0.70674 0.07506 177 H 17 s Ryd( 2s) 0.00202 0.65645 178 C 18 s Cor( 1s) 1.99999 -10.20544 179 C 18 s Val( 2s) 1.11775 -0.21373 180 C 18 s Ryd( 3s) 0.00047 1.31854 181 C 18 s Ryd( 4s) 0.00002 4.25342 182 C 18 px Val( 2p) 1.22165 -0.10702 183 C 18 px Ryd( 3p) 0.00221 0.69141 184 C 18 py Val( 2p) 1.14170 -0.09358 185 C 18 py Ryd( 3p) 0.00183 0.55215 186 C 18 pz Val( 2p) 1.24346 -0.11424 187 C 18 pz Ryd( 3p) 0.00051 0.62906 188 C 18 dxy Ryd( 3d) 0.00092 2.11629 189 C 18 dxz Ryd( 3d) 0.00053 1.84586 190 C 18 dyz Ryd( 3d) 0.00124 2.11686 191 C 18 dx2y2 Ryd( 3d) 0.00066 2.10650 192 C 18 dz2 Ryd( 3d) 0.00086 2.05593 193 H 19 s Val( 1s) 0.74420 0.07229 194 H 19 s Ryd( 2s) 0.00108 0.66530 195 H 20 s Val( 1s) 0.73910 0.07444 196 H 20 s Ryd( 2s) 0.00086 0.68950 197 H 21 s Val( 1s) 0.72734 0.10474 198 H 21 s Ryd( 2s) 0.00129 0.64707 199 O 22 s Cor( 1s) 2.00000 -19.11990 200 O 22 s Val( 2s) 1.70270 -0.64749 201 O 22 s Ryd( 3s) 0.00080 2.13720 202 O 22 s Ryd( 4s) 0.00004 3.61734 203 O 22 px Val( 2p) 1.78562 -0.24010 204 O 22 px Ryd( 3p) 0.00131 1.22060 205 O 22 py Val( 2p) 1.62974 -0.25428 206 O 22 py Ryd( 3p) 0.00060 1.30693 207 O 22 pz Val( 2p) 1.44501 -0.22556 208 O 22 pz Ryd( 3p) 0.00072 1.05428 209 O 22 dxy Ryd( 3d) 0.00395 2.37143 210 O 22 dxz Ryd( 3d) 0.00096 1.88158 211 O 22 dyz Ryd( 3d) 0.00308 2.00046 212 O 22 dx2y2 Ryd( 3d) 0.00409 2.26439 213 O 22 dz2 Ryd( 3d) 0.00129 2.07369 214 H 23 s Val( 1s) 0.56395 0.13861 215 H 23 s Ryd( 2s) 0.00311 0.63425 216 C 24 s Cor( 1s) 2.00000 -10.23640 217 C 24 s Val( 2s) 0.88591 -0.09953 218 C 24 s Ryd( 3s) 0.00115 1.10227 219 C 24 s Ryd( 4s) 0.00007 4.32395 220 C 24 px Val( 2p) 1.05304 -0.04878 221 C 24 px Ryd( 3p) 0.00532 1.18585 222 C 24 py Val( 2p) 1.02956 -0.12158 223 C 24 py Ryd( 3p) 0.00299 0.77121 224 C 24 pz Val( 2p) 1.07211 -0.05823 225 C 24 pz Ryd( 3p) 0.00419 1.01483 226 C 24 dxy Ryd( 3d) 0.00053 2.04879 227 C 24 dxz Ryd( 3d) 0.00077 2.33551 228 C 24 dyz Ryd( 3d) 0.00053 2.14492 229 C 24 dx2y2 Ryd( 3d) 0.00060 2.25755 230 C 24 dz2 Ryd( 3d) 0.00070 2.23286 231 C 25 s Cor( 1s) 2.00000 -10.22976 232 C 25 s Val( 2s) 0.96300 -0.12174 233 C 25 s Ryd( 3s) 0.00055 1.18997 234 C 25 s Ryd( 4s) 0.00006 4.06587 235 C 25 px Val( 2p) 1.14800 -0.06395 236 C 25 px Ryd( 3p) 0.00420 0.99217 237 C 25 py Val( 2p) 1.00005 -0.12529 238 C 25 py Ryd( 3p) 0.00122 0.68035 239 C 25 pz Val( 2p) 1.08134 -0.05906 240 C 25 pz Ryd( 3p) 0.00351 0.79023 241 C 25 dxy Ryd( 3d) 0.00061 1.91926 242 C 25 dxz Ryd( 3d) 0.00088 2.29010 243 C 25 dyz Ryd( 3d) 0.00064 2.08331 244 C 25 dx2y2 Ryd( 3d) 0.00070 2.17327 245 C 25 dz2 Ryd( 3d) 0.00067 2.17572 246 C 26 s Cor( 1s) 2.00000 -10.22825 247 C 26 s Val( 2s) 0.96809 -0.12672 248 C 26 s Ryd( 3s) 0.00058 1.26082 249 C 26 s Ryd( 4s) 0.00006 3.96145 250 C 26 px Val( 2p) 1.05348 -0.03055 251 C 26 px Ryd( 3p) 0.00416 0.68590 252 C 26 py Val( 2p) 1.01874 -0.12331 253 C 26 py Ryd( 3p) 0.00137 0.66725 254 C 26 pz Val( 2p) 1.16831 -0.08526 255 C 26 pz Ryd( 3p) 0.00461 1.02532 256 C 26 dxy Ryd( 3d) 0.00055 2.02172 257 C 26 dxz Ryd( 3d) 0.00079 2.27931 258 C 26 dyz Ryd( 3d) 0.00068 1.98474 259 C 26 dx2y2 Ryd( 3d) 0.00061 2.26403 260 C 26 dz2 Ryd( 3d) 0.00083 2.05993 261 C 27 s Cor( 1s) 2.00000 -10.23097 262 C 27 s Val( 2s) 0.97174 -0.12502 263 C 27 s Ryd( 3s) 0.00061 1.23703 264 C 27 s Ryd( 4s) 0.00006 3.99673 265 C 27 px Val( 2p) 1.20245 -0.07773 266 C 27 px Ryd( 3p) 0.00498 1.08683 267 C 27 py Val( 2p) 0.96745 -0.11830 268 C 27 py Ryd( 3p) 0.00136 0.61775 269 C 27 pz Val( 2p) 1.05343 -0.05490 270 C 27 pz Ryd( 3p) 0.00384 0.72497 271 C 27 dxy Ryd( 3d) 0.00051 1.91453 272 C 27 dxz Ryd( 3d) 0.00072 2.26006 273 C 27 dyz Ryd( 3d) 0.00060 2.12347 274 C 27 dx2y2 Ryd( 3d) 0.00092 2.13162 275 C 27 dz2 Ryd( 3d) 0.00078 2.18787 276 C 28 s Cor( 1s) 2.00000 -10.26443 277 C 28 s Val( 2s) 0.88619 -0.12046 278 C 28 s Ryd( 3s) 0.00095 1.02397 279 C 28 s Ryd( 4s) 0.00009 4.11208 280 C 28 px Val( 2p) 0.96126 -0.05152 281 C 28 px Ryd( 3p) 0.00618 1.02210 282 C 28 py Val( 2p) 1.04300 -0.13690 283 C 28 py Ryd( 3p) 0.00172 0.70663 284 C 28 pz Val( 2p) 1.02877 -0.06718 285 C 28 pz Ryd( 3p) 0.00607 0.98704 286 C 28 dxy Ryd( 3d) 0.00078 2.01042 287 C 28 dxz Ryd( 3d) 0.00127 2.36272 288 C 28 dyz Ryd( 3d) 0.00066 2.14513 289 C 28 dx2y2 Ryd( 3d) 0.00063 2.28852 290 C 28 dz2 Ryd( 3d) 0.00071 2.25302 291 C 29 s Cor( 1s) 2.00000 -10.23021 292 C 29 s Val( 2s) 0.96032 -0.11409 293 C 29 s Ryd( 3s) 0.00069 1.32912 294 C 29 s Ryd( 4s) 0.00006 4.00475 295 C 29 px Val( 2p) 1.05059 -0.03603 296 C 29 px Ryd( 3p) 0.00397 0.78493 297 C 29 py Val( 2p) 0.99011 -0.12555 298 C 29 py Ryd( 3p) 0.00160 0.70571 299 C 29 pz Val( 2p) 1.18711 -0.09242 300 C 29 pz Ryd( 3p) 0.00452 1.05550 301 C 29 dxy Ryd( 3d) 0.00054 2.01578 302 C 29 dxz Ryd( 3d) 0.00079 2.30170 303 C 29 dyz Ryd( 3d) 0.00071 2.01547 304 C 29 dx2y2 Ryd( 3d) 0.00065 2.29936 305 C 29 dz2 Ryd( 3d) 0.00080 2.09048 306 H 30 s Val( 1s) 0.71362 0.10639 307 H 30 s Ryd( 2s) 0.00182 0.62638 308 N 31 s Cor( 1s) 2.00000 -14.57949 309 N 31 s Val( 2s) 1.09503 -0.45408 310 N 31 s Ryd( 3s) 0.00481 1.48773 311 N 31 s Ryd( 4s) 0.00042 3.62633 312 N 31 px Val( 2p) 1.10590 -0.24786 313 N 31 px Ryd( 3p) 0.01255 1.01620 314 N 31 py Val( 2p) 1.16516 -0.31044 315 N 31 py Ryd( 3p) 0.00278 0.77107 316 N 31 pz Val( 2p) 1.06951 -0.24493 317 N 31 pz Ryd( 3p) 0.01253 1.02948 318 N 31 dxy Ryd( 3d) 0.00329 1.99792 319 N 31 dxz Ryd( 3d) 0.00503 2.38097 320 N 31 dyz Ryd( 3d) 0.00293 2.12043 321 N 31 dx2y2 Ryd( 3d) 0.00179 2.20311 322 N 31 dz2 Ryd( 3d) 0.00398 2.26129 323 O 32 s Cor( 1s) 2.00000 -19.18809 324 O 32 s Val( 2s) 1.75169 -0.72802 325 O 32 s Ryd( 3s) 0.00159 1.78230 326 O 32 s Ryd( 4s) 0.00004 3.27081 327 O 32 px Val( 2p) 1.37829 -0.25582 328 O 32 px Ryd( 3p) 0.00056 1.17114 329 O 32 py Val( 2p) 1.51692 -0.28304 330 O 32 py Ryd( 3p) 0.00176 0.99183 331 O 32 pz Val( 2p) 1.71816 -0.28411 332 O 32 pz Ryd( 3p) 0.00211 1.09147 333 O 32 dxy Ryd( 3d) 0.00308 2.05132 334 O 32 dxz Ryd( 3d) 0.00321 2.35611 335 O 32 dyz Ryd( 3d) 0.00046 1.87329 336 O 32 dx2y2 Ryd( 3d) 0.00250 2.32458 337 O 32 dz2 Ryd( 3d) 0.00140 2.04674 338 O 33 s Cor( 1s) 2.00000 -19.18825 339 O 33 s Val( 2s) 1.75135 -0.72743 340 O 33 s Ryd( 3s) 0.00159 1.79195 341 O 33 s Ryd( 4s) 0.00005 3.27846 342 O 33 px Val( 2p) 1.85476 -0.29174 343 O 33 px Ryd( 3p) 0.00236 1.11086 344 O 33 py Val( 2p) 1.44145 -0.27712 345 O 33 py Ryd( 3p) 0.00149 1.00280 346 O 33 pz Val( 2p) 1.31305 -0.25295 347 O 33 pz Ryd( 3p) 0.00059 1.15198 348 O 33 dxy Ryd( 3d) 0.00053 1.87286 349 O 33 dxz Ryd( 3d) 0.00275 2.22783 350 O 33 dyz Ryd( 3d) 0.00317 2.23777 351 O 33 dx2y2 Ryd( 3d) 0.00053 1.89035 352 O 33 dz2 Ryd( 3d) 0.00374 2.42797 353 H 34 s Val( 1s) 0.72324 0.10054 354 H 34 s Ryd( 2s) 0.00130 0.58147 355 H 35 s Val( 1s) 0.74676 0.08660 356 H 35 s Ryd( 2s) 0.00071 0.54807 357 H 36 s Val( 1s) 0.74256 0.08619 358 H 36 s Ryd( 2s) 0.00129 0.58811 359 H 37 s Val( 1s) 0.73534 0.08823 360 H 37 s Ryd( 2s) 0.00268 0.65759 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.05713 1.99999 4.03728 0.01986 6.05713 N 2 -0.69755 2.00000 5.68442 0.01313 7.69755 C 3 0.80907 2.00000 3.14667 0.04426 5.19093 N 4 -0.50092 2.00000 5.48110 0.01982 7.50092 C 5 0.35980 2.00000 3.61558 0.02463 5.64020 C 6 -0.40959 1.99999 4.39459 0.01501 6.40959 C 7 0.83519 2.00000 3.11537 0.04945 5.16481 O 8 -0.59897 2.00000 6.58166 0.01731 8.59897 O 9 -0.55192 2.00000 6.53813 0.01380 8.55192 C 10 -0.11947 1.99999 4.10372 0.01576 6.11947 C 11 -0.70733 1.99999 4.69846 0.00888 6.70733 H 12 0.24682 0.00000 0.75258 0.00060 0.75318 H 13 0.24019 0.00000 0.75864 0.00117 0.75981 H 14 0.24193 0.00000 0.75693 0.00115 0.75807 H 15 0.23374 0.00000 0.76439 0.00187 0.76626 H 16 0.22966 0.00000 0.76849 0.00185 0.77034 H 17 0.29124 0.00000 0.70674 0.00202 0.70876 C 18 -0.73380 1.99999 4.72456 0.00925 6.73380 H 19 0.25472 0.00000 0.74420 0.00108 0.74528 H 20 0.26005 0.00000 0.73910 0.00086 0.73995 H 21 0.27137 0.00000 0.72734 0.00129 0.72863 O 22 -0.57991 2.00000 6.56307 0.01684 8.57991 H 23 0.43294 0.00000 0.56395 0.00311 0.56706 C 24 -0.05747 2.00000 4.04062 0.01685 6.05747 C 25 -0.20541 2.00000 4.19238 0.01303 6.20541 C 26 -0.22287 2.00000 4.20862 0.01425 6.22287 C 27 -0.20945 2.00000 4.19507 0.01439 6.20945 C 28 0.06174 2.00000 3.91922 0.01905 5.93826 C 29 -0.20246 2.00000 4.18812 0.01434 6.20246 H 30 0.28456 0.00000 0.71362 0.00182 0.71544 N 31 0.51428 2.00000 4.43560 0.05012 6.48572 O 32 -0.38177 2.00000 6.36506 0.01672 8.38177 O 33 -0.37740 2.00000 6.36061 0.01679 8.37740 H 34 0.27546 0.00000 0.72324 0.00130 0.72454 H 35 0.25253 0.00000 0.74676 0.00071 0.74747 H 36 0.25615 0.00000 0.74256 0.00129 0.74385 H 37 0.26198 0.00000 0.73534 0.00268 0.73802 ==================================================================== * Total * 0.00000 43.99992 115.53375 0.46633 160.00000 Natural Population --------------------------------------------------------- Core 43.99992 ( 99.9998% of 44) Valence 115.53375 ( 99.5981% of 116) Natural Minimal Basis 159.53367 ( 99.7085% of 160) Natural Rydberg Basis 0.46633 ( 0.2915% of 160) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.94)2p( 3.10)3p( 0.01)3d( 0.01) N 2 [core]2s( 1.29)2p( 4.40)3p( 0.01) C 3 [core]2s( 0.74)2p( 2.41)3p( 0.03)3d( 0.01) N 4 [core]2s( 1.40)2p( 4.08)3p( 0.01)3d( 0.01) C 5 [core]2s( 0.86)2p( 2.75)3p( 0.02)3d( 0.01) C 6 [core]2s( 1.01)2p( 3.38)3p( 0.01) C 7 [core]2s( 0.77)2p( 2.34)3p( 0.03)3d( 0.01) O 8 [core]2s( 1.70)2p( 4.88)3d( 0.01) O 9 [core]2s( 1.63)2p( 4.91)3d( 0.01) C 10 [core]2s( 1.05)2p( 3.06)3p( 0.01)3d( 0.01) C 11 [core]2s( 1.12)2p( 3.58) H 12 1s( 0.75) H 13 1s( 0.76) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.77) H 17 1s( 0.71) C 18 [core]2s( 1.12)2p( 3.61) H 19 1s( 0.74) H 20 1s( 0.74) H 21 1s( 0.73) O 22 [core]2s( 1.70)2p( 4.86)3d( 0.01) H 23 1s( 0.56) C 24 [core]2s( 0.89)2p( 3.15)3p( 0.01) C 25 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 26 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 27 [core]2s( 0.97)2p( 3.22)3p( 0.01) C 28 [core]2s( 0.89)2p( 3.03)3p( 0.01) C 29 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 30 1s( 0.71) N 31 [core]2s( 1.10)2p( 3.34)3p( 0.03)3d( 0.02) O 32 [core]2s( 1.75)2p( 4.61)3d( 0.01) O 33 [core]2s( 1.75)2p( 4.61)3d( 0.01) H 34 1s( 0.72) H 35 1s( 0.75) H 36 1s( 0.74) H 37 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Search terminated after considering 100000 bonding patterns Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 152.52830 7.47170 22 42 0 16 11 11 2 2 1.89 152.63303 7.36697 22 42 0 16 8 11 3 2 1.85 153.33388 6.66612 22 42 0 16 7 9 4 2 1.84 154.18337 5.81663 22 42 0 16 6 7 Search terminated after considering 100000 bonding patterns 5 2 1.80 154.18337 5.81663 22 42 0 16 6 7 6 2 1.77 154.18359 5.81641 22 42 0 16 5 7 7 2 1.75 154.19804 5.80196 22 42 0 16 4 7 8 2 1.64 155.40447 4.59553 22 44 0 14 2 7 9 2 1.63 156.05649 3.94351 22 45 0 13 1 7 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 43.99992 (100.000% of 44) Valence Lewis 112.05657 ( 96.600% of 116) ================== ============================= Total Lewis 156.05649 ( 97.535% of 160) ----------------------------------------------------- Valence non-Lewis 3.63191 ( 2.270% of 160) Rydberg non-Lewis 0.31161 ( 0.195% of 160) ================== ============================= Total non-Lewis 3.94351 ( 2.465% of 160) ------------------------------------------------------- (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 2. (2.00000) CR ( 1) N 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 3. (2.00000) 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 4. (2.00000) CR ( 1) N 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 5. (2.00000) 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 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 7. (2.00000) 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 8. (2.00000) CR ( 1) O 8 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 9. (2.00000) CR ( 1) O 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 10. (1.99999) CR ( 1) C 10 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 11. (1.99999) CR ( 1) C 11 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 12. (1.99999) CR ( 1) C 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 13. (2.00000) CR ( 1) O 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 14. (2.00000) 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 15. (2.00000) 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 16. (2.00000) 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 17. (2.00000) 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 18. (2.00000) 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 19. (2.00000) CR ( 1) C 29 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 20. (2.00000) CR ( 1) N 31 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 21. (2.00000) CR ( 1) O 32 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 22. (2.00000) CR ( 1) O 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 23. (1.75478) LP ( 1) N 2 s( 3.99%)p24.07( 95.99%)d 0.01( 0.03%) 0.0000 0.1996 0.0047 -0.0006 0.0642 -0.0020 0.0831 -0.0080 0.9739 -0.0133 -0.0007 -0.0109 0.0014 -0.0003 -0.0123 24. (1.89585) LP ( 1) N 4 s( 30.87%)p 2.24( 69.00%)d 0.00( 0.14%) 0.0000 0.5555 0.0084 -0.0008 -0.7997 0.0174 -0.1274 -0.0020 -0.1839 0.0047 -0.0094 -0.0135 -0.0013 -0.0299 0.0141 25. (1.97472) LP ( 1) O 8 s( 57.97%)p 0.72( 41.97%)d 0.00( 0.06%) 0.0000 0.7613 0.0058 -0.0001 0.2087 -0.0003 0.0977 -0.0002 -0.6055 0.0018 -0.0028 0.0127 0.0054 -0.0006 -0.0194 26. (1.84547) LP ( 2) O 8 s( 0.01%)p99.99( 99.76%)d18.79( 0.22%) 0.0000 0.0109 -0.0002 -0.0003 -0.2239 -0.0019 -0.9489 -0.0096 -0.2167 -0.0022 0.0153 -0.0070 -0.0409 -0.0029 -0.0166 27. (1.96366) LP ( 1) O 9 s( 39.08%)p 1.56( 60.84%)d 0.00( 0.08%) 0.0000 0.6251 0.0023 0.0012 -0.2393 0.0015 -0.1090 0.0008 0.7344 -0.0016 0.0007 0.0125 0.0054 -0.0050 -0.0237 28. (1.77541) LP ( 2) O 9 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0004 0.0005 0.0000 -0.9244 -0.0001 0.2767 0.0005 -0.2605 -0.0003 0.0071 0.0286 -0.0079 -0.0056 0.0149 29. (1.97810) LP ( 1) O 22 s( 59.23%)p 0.69( 40.72%)d 0.00( 0.05%) 0.0000 0.7696 0.0075 0.0005 -0.2958 0.0006 -0.5629 -0.0025 0.0530 0.0004 -0.0155 0.0012 0.0029 0.0096 0.0119 30. (1.85290) LP ( 2) O 22 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.21%) 0.0000 0.0047 -0.0015 0.0011 -0.8800 -0.0071 0.4577 0.0040 -0.1177 -0.0004 -0.0242 0.0002 -0.0063 -0.0389 0.0018 31. (1.17177) LP ( 1) N 31 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0001 0.0001 0.0000 -0.1585 0.0039 0.9096 -0.0213 0.3832 -0.0086 0.0084 0.0051 -0.0047 -0.0061 -0.0049 32. (1.98152) LP ( 1) O 32 s( 75.14%)p 0.33( 24.84%)d 0.00( 0.02%) 0.0000 0.8668 0.0086 -0.0003 0.4661 -0.0028 0.0098 0.0000 0.1761 -0.0011 -0.0011 -0.0070 0.0010 -0.0109 0.0035 33. (1.89772) LP ( 2) O 32 s( 0.13%)p99.99( 99.72%)d 1.19( 0.15%) 0.0000 0.0355 0.0046 -0.0014 -0.3712 -0.0036 -0.4117 -0.0041 0.8305 0.0082 0.0155 -0.0249 0.0048 0.0140 -0.0213 34. (1.98145) LP ( 1) O 33 s( 75.11%)p 0.33( 24.87%)d 0.00( 0.02%) 0.0000 0.8666 0.0086 -0.0003 -0.0628 0.0007 0.1809 -0.0010 -0.4604 0.0028 0.0003 -0.0024 0.0085 -0.0002 -0.0103 35. (1.89707) LP ( 2) O 33 s( 0.13%)p99.99( 99.71%)d 1.15( 0.15%) 0.0000 0.0363 0.0046 -0.0013 -0.9673 -0.0096 -0.2199 -0.0022 0.1137 0.0012 0.0127 -0.0343 -0.0102 -0.0078 0.0064 36. (1.98201) BD ( 1) C 1- N 2 ( 39.30%) 0.6269* C 1 s( 22.71%)p 3.40( 77.18%)d 0.01( 0.12%) 0.0000 0.4757 -0.0279 0.0004 -0.4345 0.0000 -0.7383 -0.0359 0.1911 -0.0098 0.0241 -0.0080 -0.0125 -0.0121 -0.0147 ( 60.70%) 0.7791* N 2 s( 34.29%)p 1.91( 65.64%)d 0.00( 0.07%) 0.0000 0.5856 -0.0037 -0.0023 0.4061 0.0106 0.6705 -0.0068 -0.2043 -0.0053 0.0125 -0.0058 -0.0145 -0.0087 -0.0143 37. (1.95530) BD ( 1) C 1- C 6 ( 49.19%) 0.7014* C 1 s( 25.54%)p 2.91( 74.40%)d 0.00( 0.05%) 0.0000 0.5054 0.0022 -0.0017 -0.4466 0.0034 0.6687 -0.0003 0.3122 -0.0014 -0.0158 -0.0081 0.0129 -0.0039 -0.0063 ( 50.81%) 0.7128* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.04%) 0.0000 0.5129 -0.0041 -0.0017 0.4618 0.0027 -0.6594 0.0019 -0.2971 0.0069 -0.0129 -0.0080 0.0121 -0.0052 -0.0063 38. (1.97186) BD ( 1) C 1- C 24 ( 49.90%) 0.7064* C 1 s( 27.69%)p 2.61( 72.25%)d 0.00( 0.06%) 0.0000 0.5262 -0.0067 -0.0011 0.7803 -0.0031 -0.0329 -0.0103 0.3351 -0.0138 -0.0028 0.0162 -0.0001 0.0162 -0.0060 ( 50.10%) 0.7078* C 24 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0000 0.5605 0.0092 0.0018 -0.7687 0.0221 0.0117 -0.0047 -0.3062 -0.0035 0.0002 0.0121 -0.0026 0.0167 -0.0049 39. (1.97482) BD ( 1) C 1- H 37 ( 63.80%) 0.7988* C 1 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 0.4903 0.0186 0.0018 0.0449 -0.0052 0.0646 -0.0163 -0.8670 0.0135 -0.0006 -0.0031 -0.0067 0.0006 0.0278 ( 36.20%) 0.6016* H 37 s(100.00%) 1.0000 0.0077 40. (1.99122) BD ( 1) N 2- C 3 ( 63.02%) 0.7938* N 2 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.08%) 0.0000 0.5919 -0.0032 -0.0009 -0.8011 -0.0087 -0.0513 -0.0153 -0.0643 0.0053 0.0012 0.0093 -0.0006 0.0213 -0.0175 ( 36.98%) 0.6081* C 3 s( 32.74%)p 2.05( 67.13%)d 0.00( 0.13%) 0.0000 0.5722 0.0042 0.0029 0.8154 0.0240 0.0520 -0.0279 0.0480 0.0090 0.0082 0.0028 0.0010 0.0329 -0.0135 41. (1.98063) BD ( 1) N 2- H 23 ( 72.15%) 0.8494* N 2 s( 26.56%)p 2.76( 73.36%)d 0.00( 0.08%) 0.0000 0.5154 -0.0016 0.0027 0.4338 0.0036 -0.7349 -0.0096 -0.0718 0.0066 -0.0167 -0.0048 0.0085 -0.0125 -0.0169 ( 27.85%) 0.5278* H 23 s(100.00%) 1.0000 0.0086 42. (1.97887) BD ( 1) C 3- N 4 ( 39.71%) 0.6302* C 3 s( 32.47%)p 2.08( 67.41%)d 0.00( 0.12%) 0.0000 0.5694 0.0224 -0.0045 -0.4353 -0.0434 0.6858 -0.0170 -0.1097 -0.0061 -0.0251 0.0034 -0.0060 -0.0193 -0.0120 ( 60.29%) 0.7764* N 4 s( 27.96%)p 2.57( 71.88%)d 0.01( 0.16%) 0.0000 0.5288 0.0001 0.0017 0.4523 -0.0213 -0.7070 -0.0144 0.1167 -0.0050 -0.0319 0.0114 -0.0077 0.0067 -0.0197 43. (1.99504) BD ( 1) C 3- O 22 ( 34.85%) 0.5903* C 3 s( 34.18%)p 1.92( 65.67%)d 0.00( 0.14%) 0.0000 0.5839 -0.0292 0.0045 -0.3615 -0.0289 -0.7223 -0.0423 -0.0402 0.0080 0.0271 -0.0009 0.0009 -0.0223 -0.0137 ( 65.15%) 0.8072* O 22 s( 40.34%)p 1.47( 59.33%)d 0.01( 0.33%) 0.0000 0.6350 -0.0143 -0.0012 0.3671 -0.0055 0.6577 -0.0097 -0.1607 0.0018 0.0423 -0.0067 -0.0108 -0.0269 -0.0256 44. (1.97527) BD ( 2) C 3- O 22 ( 31.65%) 0.5626* C 3 s( 0.35%)p99.99( 99.41%)d 0.70( 0.24%) 0.0000 0.0590 -0.0045 0.0007 -0.1027 0.0053 0.0441 -0.0135 0.9898 -0.0403 0.0026 -0.0242 -0.0423 0.0054 0.0048 ( 68.35%) 0.8267* O 22 s( 0.40%)p99.99( 99.32%)d 0.71( 0.28%) 0.0000 0.0633 -0.0013 0.0000 -0.0295 0.0007 0.1939 -0.0024 0.9770 -0.0101 0.0045 0.0251 0.0445 -0.0101 -0.0096 45. (1.98819) BD ( 1) N 4- C 5 ( 59.25%) 0.7697* N 4 s( 41.03%)p 1.43( 58.78%)d 0.00( 0.19%) 0.0000 0.6403 -0.0164 -0.0005 0.3304 -0.0051 0.6916 0.0135 0.0148 -0.0012 0.0339 0.0044 0.0063 -0.0112 -0.0239 ( 40.75%) 0.6383* C 5 s( 33.83%)p 1.95( 66.07%)d 0.00( 0.10%) 0.0000 0.5810 -0.0287 -0.0002 -0.3163 -0.0474 -0.7350 -0.0290 -0.1313 -0.0102 0.0192 0.0028 0.0063 -0.0180 -0.0147 46. (1.90795) BD ( 2) N 4- C 5 ( 60.27%) 0.7764* N 4 s( 0.10%)p99.99( 99.65%)d 2.47( 0.25%) 0.0000 0.0317 -0.0019 0.0002 -0.2101 -0.0026 0.0501 0.0013 0.9745 0.0144 -0.0024 0.0413 0.0205 -0.0106 0.0158 ( 39.73%) 0.6303* C 5 s( 0.08%)p99.99( 99.76%)d 1.89( 0.16%) 0.0000 0.0285 -0.0059 0.0007 -0.2506 0.0034 -0.0419 -0.0031 0.9658 -0.0131 0.0100 -0.0128 -0.0359 0.0021 -0.0063 47. (1.96607) BD ( 1) C 5- C 6 ( 47.70%) 0.6906* C 5 s( 32.60%)p 2.07( 67.34%)d 0.00( 0.06%) 0.0000 0.5706 0.0198 0.0003 0.7939 -0.0175 0.0748 0.0095 0.1927 0.0033 0.0045 0.0095 0.0010 0.0186 -0.0106 ( 52.30%) 0.7232* C 6 s( 25.54%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 0.5053 -0.0052 -0.0008 -0.8275 -0.0063 -0.0838 0.0040 -0.2281 0.0135 0.0031 0.0119 0.0005 0.0173 -0.0086 48. (1.98288) BD ( 1) C 5- C 18 ( 50.76%) 0.7125* C 5 s( 33.30%)p 2.00( 66.66%)d 0.00( 0.05%) 0.0000 0.5770 0.0045 0.0006 -0.4523 -0.0095 0.6709 -0.0251 -0.1053 -0.0031 -0.0172 0.0025 -0.0037 -0.0066 -0.0103 ( 49.24%) 0.7017* C 18 s( 27.72%)p 2.61( 72.21%)d 0.00( 0.07%) 0.0000 0.5263 -0.0117 -0.0021 0.4813 0.0008 -0.6915 -0.0130 0.1100 0.0016 -0.0218 0.0032 -0.0048 -0.0066 -0.0120 49. (1.97070) BD ( 1) C 6- C 7 ( 52.45%) 0.7242* C 6 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0000 0.5031 -0.0060 -0.0004 0.3143 0.0018 0.7465 0.0065 -0.3000 0.0065 0.0127 -0.0047 -0.0145 -0.0134 -0.0087 ( 47.55%) 0.6896* C 7 s( 38.12%)p 1.62( 61.82%)d 0.00( 0.07%) 0.0000 0.6166 0.0311 -0.0041 -0.2891 0.0131 -0.6872 0.0304 0.2475 0.0047 0.0122 -0.0053 -0.0186 -0.0064 -0.0093 50. (1.95650) BD ( 1) C 6- H 17 ( 64.50%) 0.8031* C 6 s( 22.83%)p 3.38( 77.10%)d 0.00( 0.07%) 0.0000 0.4777 0.0092 0.0023 0.0486 -0.0009 0.0103 0.0021 0.8766 -0.0043 0.0012 0.0008 0.0022 -0.0002 0.0272 ( 35.50%) 0.5959* H 17 s(100.00%) 1.0000 0.0042 51. (1.99681) BD ( 1) C 7- O 8 ( 33.90%) 0.5822* C 7 s( 33.71%)p 1.96( 66.13%)d 0.00( 0.16%) 0.0000 0.5797 -0.0325 0.0028 0.3062 0.0188 0.1238 0.0081 -0.7396 -0.0693 0.0013 -0.0214 -0.0127 0.0079 0.0303 ( 66.10%) 0.8130* O 8 s( 41.90%)p 1.38( 57.76%)d 0.01( 0.34%) 0.0000 0.6472 -0.0106 0.0000 -0.1966 0.0023 -0.1118 0.0005 0.7255 -0.0100 0.0031 -0.0279 -0.0133 0.0048 0.0495 52. (1.98953) BD ( 2) C 7- O 8 ( 30.81%) 0.5550* C 7 s( 0.05%)p99.99( 99.70%)d 5.42( 0.26%) 0.0000 0.0218 0.0002 0.0003 -0.9040 0.0317 0.2889 -0.0102 -0.3084 0.0018 -0.0010 0.0388 -0.0158 -0.0156 0.0240 ( 69.19%) 0.8318* O 8 s( 0.10%)p99.99( 99.60%)d 3.13( 0.30%) 0.0000 0.0309 -0.0011 0.0003 -0.9298 0.0080 0.2740 -0.0016 -0.2375 0.0023 0.0026 -0.0439 0.0158 0.0185 -0.0216 53. (1.99264) BD ( 1) C 7- O 9 ( 30.90%) 0.5558* C 7 s( 28.13%)p 2.55( 71.64%)d 0.01( 0.23%) 0.0000 0.5302 -0.0135 0.0079 0.0378 -0.0037 0.6521 0.0149 0.5365 0.0401 -0.0027 0.0036 0.0436 -0.0182 0.0076 ( 69.10%) 0.8313* O 9 s( 33.11%)p 2.02( 66.73%)d 0.00( 0.15%) 0.0000 0.5754 -0.0039 -0.0019 -0.0096 -0.0012 -0.5770 -0.0051 -0.5782 0.0006 -0.0014 -0.0037 0.0312 -0.0117 0.0198 54. (1.98760) BD ( 1) O 9- C 10 ( 69.87%) 0.8359* O 9 s( 27.76%)p 2.60( 72.12%)d 0.00( 0.12%) 0.0000 0.5269 -0.0051 -0.0007 0.2949 -0.0029 0.7595 0.0031 -0.2393 0.0114 0.0169 -0.0139 -0.0227 -0.0133 0.0015 ( 30.13%) 0.5489* C 10 s( 17.68%)p 4.64( 82.09%)d 0.01( 0.23%) 0.0000 0.4196 -0.0274 0.0029 -0.3135 -0.0126 -0.8159 -0.0151 0.2359 0.0283 0.0262 -0.0072 -0.0186 -0.0295 -0.0197 55. (1.99216) BD ( 1) C 10- C 11 ( 50.42%) 0.7101* C 10 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.06%) 0.0000 0.5471 -0.0218 -0.0021 -0.0358 -0.0009 0.4908 -0.0004 0.6764 0.0033 -0.0027 -0.0022 0.0190 -0.0042 0.0144 ( 49.58%) 0.7041* C 11 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0000 0.5280 -0.0150 0.0016 0.0276 0.0014 -0.5132 -0.0074 -0.6752 -0.0135 -0.0007 -0.0010 0.0208 -0.0082 0.0108 56. (1.98748) BD ( 1) C 10- H 15 ( 62.13%) 0.7882* C 10 s( 26.30%)p 2.80( 73.61%)d 0.00( 0.09%) 0.0000 0.5126 0.0151 0.0003 0.8010 -0.0087 -0.1265 0.0102 -0.2797 -0.0048 -0.0076 -0.0156 0.0031 0.0231 -0.0101 ( 37.87%) 0.6154* H 15 s(100.00%) 1.0000 0.0043 57. (1.98772) BD ( 1) C 10- H 16 ( 61.93%) 0.7869* C 10 s( 26.19%)p 2.81( 73.71%)d 0.00( 0.10%) 0.0000 0.5116 0.0148 0.0003 -0.5068 0.0137 0.2720 0.0034 -0.6373 0.0009 -0.0108 0.0233 -0.0119 0.0070 0.0101 ( 38.07%) 0.6170* H 16 s(100.00%) 1.0000 0.0043 58. (1.98228) BD ( 1) C 11- H 12 ( 62.16%) 0.7884* C 11 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4874 0.0039 -0.0006 0.2995 -0.0037 0.7923 0.0006 -0.2096 0.0147 0.0160 -0.0059 -0.0135 -0.0170 -0.0097 ( 37.84%) 0.6151* H 12 s(100.00%) 1.0000 -0.0001 59. (1.98956) BD ( 1) C 11- H 13 ( 62.10%) 0.7880* C 11 s( 24.17%)p 3.13( 75.75%)d 0.00( 0.08%) 0.0000 0.4916 0.0041 -0.0005 -0.8172 0.0094 0.0828 0.0074 0.2874 0.0093 -0.0032 -0.0139 0.0019 0.0224 -0.0110 ( 37.90%) 0.6156* H 13 s(100.00%) 1.0000 0.0014 60. (1.98946) BD ( 1) C 11- H 14 ( 62.18%) 0.7886* C 11 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 0.4919 0.0042 -0.0005 0.4904 -0.0072 -0.3171 0.0124 0.6450 0.0045 -0.0117 0.0209 -0.0135 0.0039 0.0074 ( 37.82%) 0.6150* H 14 s(100.00%) 1.0000 0.0014 61. (1.97323) BD ( 1) C 18- H 19 ( 62.52%) 0.7907* C 18 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 0.0039 0.0007 0.0537 -0.0184 0.5180 0.0078 0.7010 -0.0044 0.0034 0.0071 0.0222 -0.0085 0.0151 ( 37.48%) 0.6122* H 19 s(100.00%) 1.0000 0.0013 62. (1.96977) BD ( 1) C 18- H 20 ( 62.72%) 0.7920* C 18 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 0.4847 0.0046 0.0006 0.2804 -0.0200 0.4533 0.0071 -0.6926 -0.0030 0.0089 -0.0173 -0.0183 -0.0024 0.0116 ( 37.28%) 0.6106* H 20 s(100.00%) 1.0000 0.0012 63. (1.98760) BD ( 1) C 18- H 21 ( 63.58%) 0.7974* C 18 s( 25.17%)p 2.97( 74.76%)d 0.00( 0.07%) 0.0000 0.5017 -0.0005 0.0007 -0.8279 0.0059 -0.2149 0.0148 -0.1251 0.0005 0.0136 0.0065 0.0019 0.0180 -0.0136 ( 36.42%) 0.6035* H 21 s(100.00%) 1.0000 0.0015 64. (1.97649) BD ( 1) C 24- C 25 ( 50.98%) 0.7140* C 24 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 0.5837 -0.0057 -0.0010 0.1241 -0.0085 -0.2972 -0.0067 0.7448 0.0132 -0.0012 0.0063 -0.0137 0.0006 0.0168 ( 49.02%) 0.7001* C 25 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 0.5927 -0.0044 -0.0025 -0.1567 -0.0187 0.2898 -0.0019 -0.7342 -0.0048 -0.0010 0.0055 -0.0168 0.0005 0.0193 65. (1.97167) BD ( 1) C 24- C 29 ( 50.60%) 0.7113* C 24 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) 0.0000 0.5869 -0.0066 -0.0010 0.6089 -0.0003 0.2960 0.0045 -0.4430 -0.0170 0.0110 -0.0145 -0.0095 0.0103 -0.0009 ( 49.40%) 0.7028* C 29 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.07%) 0.0000 0.5981 -0.0085 -0.0010 -0.6262 -0.0165 -0.2799 0.0016 0.4131 -0.0142 0.0114 -0.0165 -0.0117 0.0106 0.0023 66. (1.64411) BD ( 2) C 24- C 29 ( 52.53%) 0.7247* C 24 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0076 -0.0031 -0.0001 0.1480 -0.0029 -0.9074 0.0083 -0.3927 -0.0002 -0.0155 -0.0077 0.0006 0.0065 0.0014 ( 47.47%) 0.6890* C 29 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0049 -0.0013 0.0003 0.1531 -0.0013 -0.9076 -0.0021 -0.3902 -0.0010 0.0044 0.0054 -0.0145 -0.0094 -0.0135 67. (1.98077) BD ( 1) C 25- C 26 ( 50.30%) 0.7092* C 25 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 0.5966 -0.0123 -0.0001 0.7349 0.0022 -0.0150 -0.0142 0.3187 0.0339 0.0016 0.0128 -0.0022 0.0206 -0.0067 ( 49.70%) 0.7050* C 26 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 0.5948 -0.0089 -0.0006 -0.7478 -0.0265 -0.0019 -0.0140 -0.2913 0.0221 -0.0002 0.0160 -0.0031 0.0192 -0.0040 68. (1.63949) BD ( 2) C 25- C 26 ( 48.99%) 0.6999* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0021 0.0003 -0.0001 -0.1534 0.0020 0.9067 -0.0061 0.3923 -0.0019 0.0180 0.0087 -0.0008 -0.0074 -0.0017 ( 51.01%) 0.7142* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0005 -0.0002 -0.1547 0.0020 0.9061 -0.0091 0.3930 -0.0042 -0.0112 -0.0018 -0.0133 -0.0031 -0.0115 69. (1.98181) BD ( 1) C 25- H 36 ( 62.97%) 0.7935* C 25 s( 29.18%)p 2.42( 70.75%)d 0.00( 0.07%) 0.0000 0.5400 0.0132 0.0021 -0.6404 0.0155 -0.3050 0.0029 0.4517 -0.0008 0.0133 -0.0178 -0.0104 0.0119 -0.0014 ( 37.03%) 0.6085* H 36 s(100.00%) 1.0000 0.0028 70. (1.97701) BD ( 1) C 26- C 27 ( 49.59%) 0.7042* C 26 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0000 0.5924 -0.0081 -0.0009 0.6299 0.0330 0.2852 -0.0019 -0.4109 0.0172 0.0120 -0.0164 -0.0111 0.0110 0.0008 ( 50.41%) 0.7100* C 27 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5972 -0.0110 0.0002 -0.5985 0.0116 -0.2926 -0.0122 0.4443 0.0325 0.0120 -0.0141 -0.0089 0.0143 -0.0030 71. (1.98269) BD ( 1) C 26- H 35 ( 62.71%) 0.7919* C 26 s( 29.45%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 0.5425 0.0134 0.0012 0.1324 -0.0021 -0.3112 0.0059 0.7682 -0.0148 -0.0020 0.0067 -0.0166 -0.0006 0.0199 ( 37.29%) 0.6107* H 35 s(100.00%) 1.0000 0.0016 72. (1.97741) BD ( 1) C 27- C 28 ( 48.83%) 0.6988* C 27 s( 33.97%)p 1.94( 65.95%)d 0.00( 0.08%) 0.0000 0.5828 -0.0077 -0.0023 -0.1189 0.0212 0.3032 0.0084 -0.7435 -0.0112 -0.0020 0.0086 -0.0171 0.0015 0.0199 ( 51.17%) 0.7153* C 28 s( 37.66%)p 1.65( 62.29%)d 0.00( 0.05%) 0.0000 0.6137 -0.0022 -0.0011 0.1793 0.0177 -0.2757 0.0032 0.7173 -0.0007 -0.0029 0.0090 -0.0120 0.0007 0.0151 73. (1.64476) BD ( 2) C 27- C 28 ( 45.37%) 0.6736* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0007 -0.0004 0.0001 0.1518 0.0001 -0.9065 -0.0006 -0.3933 -0.0004 0.0149 0.0035 0.0142 0.0022 0.0120 ( 54.63%) 0.7391* C 28 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0008 -0.0003 -0.0001 0.1530 -0.0006 -0.9087 0.0046 -0.3881 0.0020 -0.0015 0.0015 -0.0088 -0.0043 -0.0081 74. (1.97947) BD ( 1) C 27- H 34 ( 63.91%) 0.7994* C 27 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%) 0.0000 0.5501 0.0139 0.0017 0.7765 -0.0153 -0.0021 -0.0018 0.3056 -0.0019 0.0012 0.0134 -0.0017 0.0208 -0.0073 ( 36.09%) 0.6008* H 34 s(100.00%) 1.0000 0.0031 75. (1.97602) BD ( 1) C 28- C 29 ( 50.86%) 0.7132* C 28 s( 37.74%)p 1.65( 62.21%)d 0.00( 0.05%) 0.0000 0.6143 -0.0023 -0.0012 -0.7118 0.0067 0.0252 0.0074 -0.3384 -0.0154 -0.0011 0.0150 -0.0023 0.0152 -0.0028 ( 49.14%) 0.7010* C 29 s( 34.14%)p 1.93( 65.79%)d 0.00( 0.07%) 0.0000 0.5842 -0.0116 -0.0010 0.7538 0.0165 0.0021 0.0107 0.2982 -0.0171 0.0003 0.0169 -0.0033 0.0207 -0.0045 76. (1.99002) BD ( 1) C 28- N 31 ( 37.75%) 0.6144* C 28 s( 24.50%)p 3.08( 75.35%)d 0.01( 0.14%) 0.0000 0.4950 -0.0051 0.0033 0.6608 -0.0002 0.3118 -0.0003 -0.4686 0.0007 0.0179 -0.0265 -0.0132 0.0152 -0.0020 ( 62.25%) 0.7890* N 31 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.05%) 0.0000 0.6000 0.0426 -0.0036 -0.6081 0.0233 -0.2869 0.0109 0.4296 -0.0164 0.0108 -0.0178 -0.0063 0.0073 -0.0025 77. (1.97790) BD ( 1) C 29- H 30 ( 64.42%) 0.8026* C 29 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.07%) 0.0000 0.5477 0.0147 0.0017 -0.1219 0.0056 0.3118 -0.0046 -0.7661 0.0120 -0.0011 0.0048 -0.0166 -0.0006 0.0192 ( 35.58%) 0.5965* H 30 s(100.00%) 1.0000 0.0042 78. (1.99565) BD ( 1) N 31- O 32 ( 48.55%) 0.6968* N 31 s( 31.82%)p 2.14( 68.07%)d 0.00( 0.11%) 0.0000 0.5634 -0.0278 0.0039 0.7659 0.0527 0.0063 0.0083 0.3020 0.0030 -0.0018 0.0226 0.0019 0.0225 -0.0095 ( 51.45%) 0.7173* O 32 s( 24.80%)p 3.02( 74.87%)d 0.01( 0.33%) 0.0000 0.4969 -0.0317 0.0005 -0.7838 0.0136 0.0109 -0.0026 -0.3660 0.0124 -0.0015 0.0381 0.0011 0.0405 -0.0151 79. (1.99568) BD ( 1) N 31- O 33 ( 48.56%) 0.6968* N 31 s( 31.86%)p 2.14( 68.03%)d 0.00( 0.11%) 0.0000 0.5637 -0.0279 0.0039 -0.1200 0.0105 0.2983 0.0216 -0.7576 -0.0478 -0.0053 0.0108 -0.0172 -0.0051 0.0255 ( 51.44%) 0.7172* O 33 s( 24.82%)p 3.02( 74.85%)d 0.01( 0.33%) 0.0000 0.4972 -0.0317 0.0005 0.1791 -0.0096 -0.2971 0.0046 0.7923 -0.0153 -0.0076 0.0181 -0.0309 -0.0059 0.0442 80. (1.99202) BD ( 1) O 32- O 33 ( 50.16%) 0.7082* O 32 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0008 0.0000 0.0000 -0.1634 -0.0032 0.9100 0.0176 0.3781 0.0074 -0.0384 -0.0139 -0.0130 0.0087 -0.0089 ( 49.84%) 0.7060* O 33 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0007 -0.0002 0.0000 0.1624 0.0031 -0.9100 -0.0177 -0.3784 -0.0074 -0.0056 0.0055 -0.0314 -0.0147 -0.0272 ---------------- non-Lewis ---------------------------------------------------- 81. (0.02850) BD*( 1) C 1- N 2 ( 60.70%) 0.7791* C 1 s( 22.71%)p 3.40( 77.18%)d 0.01( 0.12%) 0.0000 0.4757 -0.0279 0.0004 -0.4345 0.0000 -0.7383 -0.0359 0.1911 -0.0098 0.0241 -0.0080 -0.0125 -0.0121 -0.0147 ( 39.30%) -0.6269* N 2 s( 34.29%)p 1.91( 65.64%)d 0.00( 0.07%) 0.0000 0.5856 -0.0037 -0.0023 0.4061 0.0106 0.6705 -0.0068 -0.2043 -0.0053 0.0125 -0.0058 -0.0145 -0.0087 -0.0143 82. (0.02888) BD*( 1) C 1- C 6 ( 50.81%) 0.7128* C 1 s( 25.54%)p 2.91( 74.40%)d 0.00( 0.05%) 0.0000 0.5054 0.0022 -0.0017 -0.4466 0.0034 0.6687 -0.0003 0.3122 -0.0014 -0.0158 -0.0081 0.0129 -0.0039 -0.0063 ( 49.19%) -0.7014* C 6 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.04%) 0.0000 0.5129 -0.0041 -0.0017 0.4618 0.0027 -0.6594 0.0019 -0.2971 0.0069 -0.0129 -0.0080 0.0121 -0.0052 -0.0063 83. (0.02915) BD*( 1) C 1- C 24 ( 50.10%) 0.7078* C 1 s( 27.69%)p 2.61( 72.25%)d 0.00( 0.06%) 0.0000 -0.5262 0.0067 0.0011 -0.7803 0.0031 0.0329 0.0103 -0.3351 0.0138 0.0028 -0.0162 0.0001 -0.0162 0.0060 ( 49.90%) -0.7064* C 24 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) 0.0000 -0.5605 -0.0092 -0.0018 0.7687 -0.0221 -0.0117 0.0047 0.3062 0.0035 -0.0002 -0.0121 0.0026 -0.0167 0.0049 84. (0.03207) BD*( 1) C 1- H 37 ( 36.20%) 0.6016* C 1 s( 24.07%)p 3.15( 75.84%)d 0.00( 0.08%) 0.0000 -0.4903 -0.0186 -0.0018 -0.0449 0.0052 -0.0646 0.0163 0.8670 -0.0135 0.0006 0.0031 0.0067 -0.0006 -0.0278 ( 63.80%) -0.7988* H 37 s(100.00%) -1.0000 -0.0077 85. (0.08588) BD*( 1) N 2- C 3 ( 36.98%) 0.6081* N 2 s( 35.03%)p 1.85( 64.88%)d 0.00( 0.08%) 0.0000 -0.5919 0.0032 0.0009 0.8011 0.0087 0.0513 0.0153 0.0643 -0.0053 -0.0012 -0.0093 0.0006 -0.0213 0.0175 ( 63.02%) -0.7938* C 3 s( 32.74%)p 2.05( 67.13%)d 0.00( 0.13%) 0.0000 -0.5722 -0.0042 -0.0029 -0.8154 -0.0240 -0.0520 0.0279 -0.0480 -0.0090 -0.0082 -0.0028 -0.0010 -0.0329 0.0135 86. (0.01694) BD*( 1) N 2- H 23 ( 27.85%) 0.5278* N 2 s( 26.56%)p 2.76( 73.36%)d 0.00( 0.08%) 0.0000 -0.5154 0.0016 -0.0027 -0.4338 -0.0036 0.7349 0.0096 0.0718 -0.0066 0.0167 0.0048 -0.0085 0.0125 0.0169 ( 72.15%) -0.8494* H 23 s(100.00%) -1.0000 -0.0086 87. (0.08174) BD*( 1) C 3- N 4 ( 60.29%) 0.7764* C 3 s( 32.47%)p 2.08( 67.41%)d 0.00( 0.12%) 0.0000 0.5694 0.0224 -0.0045 -0.4353 -0.0434 0.6858 -0.0170 -0.1097 -0.0061 -0.0251 0.0034 -0.0060 -0.0193 -0.0120 ( 39.71%) -0.6302* N 4 s( 27.96%)p 2.57( 71.88%)d 0.01( 0.16%) 0.0000 0.5288 0.0001 0.0017 0.4523 -0.0213 -0.7070 -0.0144 0.1167 -0.0050 -0.0319 0.0114 -0.0077 0.0067 -0.0197 88. (0.01886) BD*( 1) C 3- O 22 ( 65.15%) 0.8072* C 3 s( 34.18%)p 1.92( 65.67%)d 0.00( 0.14%) 0.0000 0.5839 -0.0292 0.0045 -0.3615 -0.0289 -0.7223 -0.0423 -0.0402 0.0080 0.0271 -0.0009 0.0009 -0.0223 -0.0137 ( 34.85%) -0.5903* O 22 s( 40.34%)p 1.47( 59.33%)d 0.01( 0.33%) 0.0000 0.6350 -0.0143 -0.0012 0.3671 -0.0055 0.6577 -0.0097 -0.1607 0.0018 0.0423 -0.0067 -0.0108 -0.0269 -0.0256 89. (0.28283) BD*( 2) C 3- O 22 ( 68.35%) 0.8267* C 3 s( 0.35%)p99.99( 99.41%)d 0.70( 0.24%) 0.0000 0.0590 -0.0045 0.0007 -0.1027 0.0053 0.0441 -0.0135 0.9898 -0.0403 0.0026 -0.0242 -0.0423 0.0054 0.0048 ( 31.65%) -0.5626* O 22 s( 0.40%)p99.99( 99.32%)d 0.71( 0.28%) 0.0000 0.0633 -0.0013 0.0000 -0.0295 0.0007 0.1939 -0.0024 0.9770 -0.0101 0.0045 0.0251 0.0445 -0.0101 -0.0096 90. (0.01655) BD*( 1) N 4- C 5 ( 40.75%) 0.6383* N 4 s( 41.03%)p 1.43( 58.78%)d 0.00( 0.19%) 0.0000 -0.6403 0.0164 0.0005 -0.3304 0.0051 -0.6916 -0.0135 -0.0148 0.0012 -0.0339 -0.0044 -0.0063 0.0112 0.0239 ( 59.25%) -0.7697* C 5 s( 33.83%)p 1.95( 66.07%)d 0.00( 0.10%) 0.0000 -0.5810 0.0287 0.0002 0.3163 0.0474 0.7350 0.0290 0.1313 0.0102 -0.0192 -0.0028 -0.0063 0.0180 0.0147 91. (0.09354) BD*( 2) N 4- C 5 ( 39.73%) 0.6303* N 4 s( 0.10%)p99.99( 99.65%)d 2.47( 0.25%) 0.0000 -0.0317 0.0019 -0.0002 0.2101 0.0026 -0.0501 -0.0013 -0.9745 -0.0144 0.0024 -0.0413 -0.0205 0.0106 -0.0158 ( 60.27%) -0.7764* C 5 s( 0.08%)p99.99( 99.76%)d 1.89( 0.16%) 0.0000 -0.0285 0.0059 -0.0007 0.2506 -0.0034 0.0419 0.0031 -0.9658 0.0131 -0.0100 0.0128 0.0359 -0.0021 0.0063 92. (0.05845) BD*( 1) C 5- C 6 ( 52.30%) 0.7232* C 5 s( 32.60%)p 2.07( 67.34%)d 0.00( 0.06%) 0.0000 0.5706 0.0198 0.0003 0.7939 -0.0175 0.0748 0.0095 0.1927 0.0033 0.0045 0.0095 0.0010 0.0186 -0.0106 ( 47.70%) -0.6906* C 6 s( 25.54%)p 2.91( 74.41%)d 0.00( 0.05%) 0.0000 0.5053 -0.0052 -0.0008 -0.8275 -0.0063 -0.0838 0.0040 -0.2281 0.0135 0.0031 0.0119 0.0005 0.0173 -0.0086 93. (0.02632) BD*( 1) C 5- C 18 ( 49.24%) 0.7017* C 5 s( 33.30%)p 2.00( 66.66%)d 0.00( 0.05%) 0.0000 0.5770 0.0045 0.0006 -0.4523 -0.0095 0.6709 -0.0251 -0.1053 -0.0031 -0.0172 0.0025 -0.0037 -0.0066 -0.0103 ( 50.76%) -0.7125* C 18 s( 27.72%)p 2.61( 72.21%)d 0.00( 0.07%) 0.0000 0.5263 -0.0117 -0.0021 0.4813 0.0008 -0.6915 -0.0130 0.1100 0.0016 -0.0218 0.0032 -0.0048 -0.0066 -0.0120 94. (0.06639) BD*( 1) C 6- C 7 ( 47.55%) 0.6896* C 6 s( 25.32%)p 2.95( 74.62%)d 0.00( 0.06%) 0.0000 -0.5031 0.0060 0.0004 -0.3143 -0.0018 -0.7465 -0.0065 0.3000 -0.0065 -0.0127 0.0047 0.0145 0.0134 0.0087 ( 52.45%) -0.7242* C 7 s( 38.12%)p 1.62( 61.82%)d 0.00( 0.07%) 0.0000 -0.6166 -0.0311 0.0041 0.2891 -0.0131 0.6872 -0.0304 -0.2475 -0.0047 -0.0122 0.0053 0.0186 0.0064 0.0093 95. (0.01874) BD*( 1) C 6- H 17 ( 35.50%) 0.5959* C 6 s( 22.83%)p 3.38( 77.10%)d 0.00( 0.07%) 0.0000 -0.4777 -0.0092 -0.0023 -0.0486 0.0009 -0.0103 -0.0021 -0.8766 0.0043 -0.0012 -0.0008 -0.0022 0.0002 -0.0272 ( 64.50%) -0.8031* H 17 s(100.00%) -1.0000 -0.0042 96. (0.02253) BD*( 1) C 7- O 8 ( 66.10%) 0.8130* C 7 s( 33.71%)p 1.96( 66.13%)d 0.00( 0.16%) 0.0000 0.5797 -0.0325 0.0028 0.3062 0.0188 0.1238 0.0081 -0.7396 -0.0693 0.0013 -0.0214 -0.0127 0.0079 0.0303 ( 33.90%) -0.5822* O 8 s( 41.90%)p 1.38( 57.76%)d 0.01( 0.34%) 0.0000 0.6472 -0.0106 0.0000 -0.1966 0.0023 -0.1118 0.0005 0.7255 -0.0100 0.0031 -0.0279 -0.0133 0.0048 0.0495 97. (0.23371) BD*( 2) C 7- O 8 ( 69.19%) 0.8318* C 7 s( 0.05%)p99.99( 99.70%)d 5.42( 0.26%) 0.0000 0.0218 0.0002 0.0003 -0.9040 0.0317 0.2889 -0.0102 -0.3084 0.0018 -0.0010 0.0388 -0.0158 -0.0156 0.0240 ( 30.81%) -0.5550* O 8 s( 0.10%)p99.99( 99.60%)d 3.13( 0.30%) 0.0000 0.0309 -0.0011 0.0003 -0.9298 0.0080 0.2740 -0.0016 -0.2375 0.0023 0.0026 -0.0439 0.0158 0.0185 -0.0216 98. (0.09973) BD*( 1) C 7- O 9 ( 69.10%) 0.8313* C 7 s( 28.13%)p 2.55( 71.64%)d 0.01( 0.23%) 0.0000 0.5302 -0.0135 0.0079 0.0378 -0.0037 0.6521 0.0149 0.5365 0.0401 -0.0027 0.0036 0.0436 -0.0182 0.0076 ( 30.90%) -0.5558* O 9 s( 33.11%)p 2.02( 66.73%)d 0.00( 0.15%) 0.0000 0.5754 -0.0039 -0.0019 -0.0096 -0.0012 -0.5770 -0.0051 -0.5782 0.0006 -0.0014 -0.0037 0.0312 -0.0117 0.0198 99. (0.03317) BD*( 1) O 9- C 10 ( 30.13%) 0.5489* O 9 s( 27.76%)p 2.60( 72.12%)d 0.00( 0.12%) 0.0000 -0.5269 0.0051 0.0007 -0.2949 0.0029 -0.7595 -0.0031 0.2393 -0.0114 -0.0169 0.0139 0.0227 0.0133 -0.0015 ( 69.87%) -0.8359* C 10 s( 17.68%)p 4.64( 82.09%)d 0.01( 0.23%) 0.0000 -0.4196 0.0274 -0.0029 0.3135 0.0126 0.8159 0.0151 -0.2359 -0.0283 -0.0262 0.0072 0.0186 0.0295 0.0197 100. (0.00751) BD*( 1) C 10- C 11 ( 49.58%) 0.7041* C 10 s( 29.98%)p 2.33( 69.96%)d 0.00( 0.06%) 0.0000 0.5471 -0.0218 -0.0021 -0.0358 -0.0009 0.4908 -0.0004 0.6764 0.0033 -0.0027 -0.0022 0.0190 -0.0042 0.0144 ( 50.42%) -0.7101* C 11 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0000 0.5280 -0.0150 0.0016 0.0276 0.0014 -0.5132 -0.0074 -0.6752 -0.0135 -0.0007 -0.0010 0.0208 -0.0082 0.0108 101. (0.01870) BD*( 1) C 10- H 15 ( 37.87%) 0.6154* C 10 s( 26.30%)p 2.80( 73.61%)d 0.00( 0.09%) 0.0000 -0.5126 -0.0151 -0.0003 -0.8010 0.0087 0.1265 -0.0102 0.2797 0.0048 0.0076 0.0156 -0.0031 -0.0231 0.0101 ( 62.13%) -0.7882* H 15 s(100.00%) -1.0000 -0.0043 102. (0.01893) BD*( 1) C 10- H 16 ( 38.07%) 0.6170* C 10 s( 26.19%)p 2.81( 73.71%)d 0.00( 0.10%) 0.0000 -0.5116 -0.0148 -0.0003 0.5068 -0.0137 -0.2720 -0.0034 0.6373 -0.0009 0.0108 -0.0233 0.0119 -0.0070 -0.0101 ( 61.93%) -0.7869* H 16 s(100.00%) -1.0000 -0.0043 103. (0.00401) BD*( 1) C 11- H 12 ( 37.84%) 0.6151* C 11 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4874 -0.0039 0.0006 -0.2995 0.0037 -0.7923 -0.0006 0.2096 -0.0147 -0.0160 0.0059 0.0135 0.0170 0.0097 ( 62.16%) -0.7884* H 12 s(100.00%) -1.0000 0.0001 104. (0.00739) BD*( 1) C 11- H 13 ( 37.90%) 0.6156* C 11 s( 24.17%)p 3.13( 75.75%)d 0.00( 0.08%) 0.0000 -0.4916 -0.0041 0.0005 0.8172 -0.0094 -0.0828 -0.0074 -0.2874 -0.0093 0.0032 0.0139 -0.0019 -0.0224 0.0110 ( 62.10%) -0.7880* H 13 s(100.00%) -1.0000 -0.0014 105. (0.00732) BD*( 1) C 11- H 14 ( 37.82%) 0.6150* C 11 s( 24.20%)p 3.13( 75.72%)d 0.00( 0.08%) 0.0000 -0.4919 -0.0042 0.0005 -0.4904 0.0072 0.3171 -0.0124 -0.6450 -0.0045 0.0117 -0.0209 0.0135 -0.0039 -0.0074 ( 62.18%) -0.7886* H 14 s(100.00%) -1.0000 -0.0014 106. (0.00730) BD*( 1) C 18- H 19 ( 37.48%) 0.6122* C 18 s( 23.61%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 -0.0039 -0.0007 -0.0537 0.0184 -0.5180 -0.0078 -0.7010 0.0044 -0.0034 -0.0071 -0.0222 0.0085 -0.0151 ( 62.52%) -0.7907* H 19 s(100.00%) -1.0000 -0.0013 107. (0.00759) BD*( 1) C 18- H 20 ( 37.28%) 0.6106* C 18 s( 23.50%)p 3.25( 76.42%)d 0.00( 0.09%) 0.0000 -0.4847 -0.0046 -0.0006 -0.2804 0.0200 -0.4533 -0.0071 0.6926 0.0030 -0.0089 0.0173 0.0183 0.0024 -0.0116 ( 62.72%) -0.7920* H 20 s(100.00%) -1.0000 -0.0012 108. (0.00540) BD*( 1) C 18- H 21 ( 36.42%) 0.6035* C 18 s( 25.17%)p 2.97( 74.76%)d 0.00( 0.07%) 0.0000 -0.5017 0.0005 -0.0007 0.8279 -0.0059 0.2149 -0.0148 0.1251 -0.0005 -0.0136 -0.0065 -0.0019 -0.0180 0.0136 ( 63.58%) -0.7974* H 21 s(100.00%) -1.0000 -0.0015 109. (0.02272) BD*( 1) C 24- C 25 ( 49.02%) 0.7001* C 24 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 -0.5837 0.0057 0.0010 -0.1241 0.0085 0.2972 0.0067 -0.7448 -0.0132 0.0012 -0.0063 0.0137 -0.0006 -0.0168 ( 50.98%) -0.7140* C 25 s( 35.13%)p 1.84( 64.80%)d 0.00( 0.07%) 0.0000 -0.5927 0.0044 0.0025 0.1567 0.0187 -0.2898 0.0019 0.7342 0.0048 0.0010 -0.0055 0.0168 -0.0005 -0.0193 110. (0.01974) BD*( 1) C 24- C 29 ( 49.40%) 0.7028* C 24 s( 34.45%)p 1.90( 65.50%)d 0.00( 0.05%) 0.0000 -0.5869 0.0066 0.0010 -0.6089 0.0003 -0.2960 -0.0045 0.4430 0.0170 -0.0110 0.0145 0.0095 -0.0103 0.0009 ( 50.60%) -0.7113* C 29 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.07%) 0.0000 -0.5981 0.0085 0.0010 0.6262 0.0165 0.2799 -0.0016 -0.4131 0.0142 -0.0114 0.0165 0.0117 -0.0106 -0.0023 111. (0.31806) BD*( 2) C 24- C 29 ( 47.47%) 0.6890* C 24 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0076 -0.0031 -0.0001 0.1480 -0.0029 -0.9074 0.0083 -0.3927 -0.0002 -0.0155 -0.0077 0.0006 0.0065 0.0014 ( 52.53%) -0.7247* C 29 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0049 -0.0013 0.0003 0.1531 -0.0013 -0.9076 -0.0021 -0.3902 -0.0010 0.0044 0.0054 -0.0145 -0.0094 -0.0135 112. (0.01354) BD*( 1) C 25- C 26 ( 49.70%) 0.7050* C 25 s( 35.61%)p 1.81( 64.32%)d 0.00( 0.06%) 0.0000 -0.5966 0.0123 0.0001 -0.7349 -0.0022 0.0150 0.0142 -0.3187 -0.0339 -0.0016 -0.0128 0.0022 -0.0206 0.0067 ( 50.30%) -0.7092* C 26 s( 35.38%)p 1.82( 64.55%)d 0.00( 0.07%) 0.0000 -0.5948 0.0089 0.0006 0.7478 0.0265 0.0019 0.0140 0.2913 -0.0221 0.0002 -0.0160 0.0031 -0.0192 0.0040 113. (0.30836) BD*( 2) C 25- C 26 ( 51.01%) 0.7142* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0021 0.0003 -0.0001 -0.1534 0.0020 0.9067 -0.0061 0.3923 -0.0019 0.0180 0.0087 -0.0008 -0.0074 -0.0017 ( 48.99%) -0.6999* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0009 0.0005 -0.0002 -0.1547 0.0020 0.9061 -0.0091 0.3930 -0.0042 -0.0112 -0.0018 -0.0133 -0.0031 -0.0115 114. (0.01374) BD*( 1) C 25- H 36 ( 37.03%) 0.6085* C 25 s( 29.18%)p 2.42( 70.75%)d 0.00( 0.07%) 0.0000 -0.5400 -0.0132 -0.0021 0.6404 -0.0155 0.3050 -0.0029 -0.4517 0.0008 -0.0133 0.0178 0.0104 -0.0119 0.0014 ( 62.97%) -0.7935* H 36 s(100.00%) -1.0000 -0.0028 115. (0.01434) BD*( 1) C 26- C 27 ( 50.41%) 0.7100* C 26 s( 35.10%)p 1.85( 64.83%)d 0.00( 0.07%) 0.0000 0.5924 -0.0081 -0.0009 0.6299 0.0330 0.2852 -0.0019 -0.4109 0.0172 0.0120 -0.0164 -0.0111 0.0110 0.0008 ( 49.59%) -0.7042* C 27 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0000 0.5972 -0.0110 0.0002 -0.5985 0.0116 -0.2926 -0.0122 0.4443 0.0325 0.0120 -0.0141 -0.0089 0.0143 -0.0030 116. (0.01182) BD*( 1) C 26- H 35 ( 37.29%) 0.6107* C 26 s( 29.45%)p 2.39( 70.48%)d 0.00( 0.07%) 0.0000 -0.5425 -0.0134 -0.0012 -0.1324 0.0021 0.3112 -0.0059 -0.7682 0.0148 0.0020 -0.0067 0.0166 0.0006 -0.0199 ( 62.71%) -0.7919* H 35 s(100.00%) -1.0000 -0.0016 117. (0.02085) BD*( 1) C 27- C 28 ( 51.17%) 0.7153* C 27 s( 33.97%)p 1.94( 65.95%)d 0.00( 0.08%) 0.0000 -0.5828 0.0077 0.0023 0.1189 -0.0212 -0.3032 -0.0084 0.7435 0.0112 0.0020 -0.0086 0.0171 -0.0015 -0.0199 ( 48.83%) -0.6988* C 28 s( 37.66%)p 1.65( 62.29%)d 0.00( 0.05%) 0.0000 -0.6137 0.0022 0.0011 -0.1793 -0.0177 0.2757 -0.0032 -0.7173 0.0007 0.0029 -0.0090 0.0120 -0.0007 -0.0151 118. (0.37274) BD*( 2) C 27- C 28 ( 54.63%) 0.7391* C 27 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0007 -0.0004 0.0001 0.1518 0.0001 -0.9065 -0.0006 -0.3933 -0.0004 0.0149 0.0035 0.0142 0.0022 0.0120 ( 45.37%) -0.6736* C 28 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0008 -0.0003 -0.0001 0.1530 -0.0006 -0.9087 0.0046 -0.3881 0.0020 -0.0015 0.0015 -0.0088 -0.0043 -0.0081 119. (0.01382) BD*( 1) C 27- H 34 ( 36.09%) 0.6008* C 27 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%) 0.0000 -0.5501 -0.0139 -0.0017 -0.7765 0.0153 0.0021 0.0018 -0.3056 0.0019 -0.0012 -0.0134 0.0017 -0.0208 0.0073 ( 63.91%) -0.7994* H 34 s(100.00%) -1.0000 -0.0031 120. (0.01981) BD*( 1) C 28- C 29 ( 49.14%) 0.7010* C 28 s( 37.74%)p 1.65( 62.21%)d 0.00( 0.05%) 0.0000 0.6143 -0.0023 -0.0012 -0.7118 0.0067 0.0252 0.0074 -0.3384 -0.0154 -0.0011 0.0150 -0.0023 0.0152 -0.0028 ( 50.86%) -0.7132* C 29 s( 34.14%)p 1.93( 65.79%)d 0.00( 0.07%) 0.0000 0.5842 -0.0116 -0.0010 0.7538 0.0165 0.0021 0.0107 0.2982 -0.0171 0.0003 0.0169 -0.0033 0.0207 -0.0045 121. (0.10529) BD*( 1) C 28- N 31 ( 62.25%) 0.7890* C 28 s( 24.50%)p 3.08( 75.35%)d 0.01( 0.14%) 0.0000 0.4950 -0.0051 0.0033 0.6608 -0.0002 0.3118 -0.0003 -0.4686 0.0007 0.0179 -0.0265 -0.0132 0.0152 -0.0020 ( 37.75%) -0.6144* N 31 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.05%) 0.0000 0.6000 0.0426 -0.0036 -0.6081 0.0233 -0.2869 0.0109 0.4296 -0.0164 0.0108 -0.0178 -0.0063 0.0073 -0.0025 122. (0.01522) BD*( 1) C 29- H 30 ( 35.58%) 0.5965* C 29 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.07%) 0.0000 -0.5477 -0.0147 -0.0017 0.1219 -0.0056 -0.3118 0.0046 0.7661 -0.0120 0.0011 -0.0048 0.0166 0.0006 -0.0192 ( 64.42%) -0.8026* H 30 s(100.00%) -1.0000 -0.0042 123. (0.05721) BD*( 1) N 31- O 32 ( 51.45%) 0.7173* N 31 s( 31.82%)p 2.14( 68.07%)d 0.00( 0.11%) 0.0000 0.5634 -0.0278 0.0039 0.7659 0.0527 0.0063 0.0083 0.3020 0.0030 -0.0018 0.0226 0.0019 0.0225 -0.0095 ( 48.55%) -0.6968* O 32 s( 24.80%)p 3.02( 74.87%)d 0.01( 0.33%) 0.0000 0.4969 -0.0317 0.0005 -0.7838 0.0136 0.0109 -0.0026 -0.3660 0.0124 -0.0015 0.0381 0.0011 0.0405 -0.0151 124. (0.05690) BD*( 1) N 31- O 33 ( 51.44%) 0.7172* N 31 s( 31.86%)p 2.14( 68.03%)d 0.00( 0.11%) 0.0000 0.5637 -0.0279 0.0039 -0.1200 0.0105 0.2983 0.0216 -0.7576 -0.0478 -0.0053 0.0108 -0.0172 -0.0051 0.0255 ( 48.56%) -0.6968* O 33 s( 24.82%)p 3.02( 74.85%)d 0.01( 0.33%) 0.0000 0.4972 -0.0317 0.0005 0.1791 -0.0096 -0.2971 0.0046 0.7923 -0.0153 -0.0076 0.0181 -0.0309 -0.0059 0.0442 125. (0.88959) BD*( 1) O 32- O 33 ( 49.84%) 0.7060* O 32 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0008 0.0000 0.0000 -0.1634 -0.0032 0.9100 0.0176 0.3781 0.0074 -0.0384 -0.0139 -0.0130 0.0087 -0.0089 ( 50.16%) -0.7082* O 33 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0007 -0.0002 0.0000 0.1624 0.0031 -0.9100 -0.0177 -0.3784 -0.0074 -0.0056 0.0055 -0.0314 -0.0147 -0.0272 126. (0.00648) RY ( 1) C 1 s( 1.99%)p47.52( 94.40%)d 1.82( 3.61%) 0.0000 -0.0092 0.1400 -0.0137 0.0035 -0.2934 0.0008 -0.4626 0.0270 0.8020 -0.0407 0.0053 -0.0350 0.0210 0.1810 127. (0.00355) RY ( 2) C 1 s( 0.54%)p99.99( 94.32%)d 9.46( 5.13%) 0.0000 0.0005 0.0730 -0.0098 0.0103 0.9304 -0.0021 -0.1341 0.0046 0.2439 0.0176 -0.0557 0.0650 -0.1978 0.0678 128. (0.00174) RY ( 3) C 1 s( 12.35%)p 4.04( 49.87%)d 3.06( 37.78%) 0.0000 0.0226 0.3503 0.0159 -0.0041 0.0062 -0.0238 0.6682 0.0251 0.2258 -0.0234 -0.2555 -0.4247 0.0377 0.3609 129. (0.00119) RY ( 4) C 1 s( 13.04%)p 3.81( 49.67%)d 2.86( 37.29%) 0.0000 -0.0187 0.3606 0.0089 0.0020 0.0283 0.0111 -0.5539 0.0115 -0.4346 -0.1433 -0.3290 -0.4619 0.0861 0.1529 130. (0.00059) RY ( 5) C 1 s( 4.45%)p 0.38( 1.70%)d21.07( 93.84%) 0.0000 -0.0032 0.2110 -0.0053 0.0027 -0.0471 0.0230 -0.0805 0.0091 -0.0879 0.9484 0.0728 0.0399 -0.0621 0.1681 131. (0.00035) RY ( 6) C 1 s( 48.51%)p 0.01( 0.63%)d 1.05( 50.87%) 0.0000 0.0077 0.6926 -0.0726 -0.0101 0.0074 -0.0317 0.0640 0.0048 -0.0313 -0.1155 -0.0661 0.5802 0.3495 -0.1793 132. (0.00031) RY ( 7) C 1 s( 16.97%)p 0.15( 2.60%)d 4.74( 80.43%) 0.0000 0.0040 0.4116 -0.0154 0.0028 -0.1355 -0.0081 0.0224 0.0056 -0.0837 -0.1700 0.4079 -0.0444 -0.7750 -0.0804 133. (0.00013) RY ( 8) C 1 s( 14.70%)p 0.25( 3.71%)d 5.55( 81.59%) 0.0000 -0.0017 -0.0911 0.3724 -0.0056 -0.0375 -0.0130 -0.0417 0.0166 -0.1830 -0.1656 0.0740 0.4036 -0.0597 0.7852 134. (0.00007) RY ( 9) C 1 s( 1.48%)p 1.80( 2.67%)d64.66( 95.85%) 135. (0.00002) RY (10) C 1 s( 85.95%)p 0.01( 0.75%)d 0.15( 13.30%) 136. (0.00382) RY ( 1) N 2 s( 7.70%)p11.73( 90.24%)d 0.27( 2.07%) 0.0000 -0.0022 0.2764 -0.0240 -0.0004 -0.0806 -0.0084 -0.3612 -0.0140 -0.8747 -0.0144 -0.0229 -0.0723 0.0492 0.1107 137. (0.00185) RY ( 2) N 2 s( 2.17%)p40.02( 86.90%)d 5.03( 10.93%) 0.0000 -0.0151 0.1428 0.0332 0.0063 0.5175 -0.0002 -0.7137 0.0014 0.3029 0.1303 -0.0025 0.0318 0.3021 -0.0049 138. (0.00130) RY ( 3) N 2 s( 47.20%)p 0.93( 44.10%)d 0.18( 8.70%) 0.0000 0.0001 0.6868 0.0183 0.0072 -0.5414 0.0137 -0.1850 -0.0028 0.3368 -0.2780 0.0586 0.0514 -0.0592 -0.0104 139. (0.00063) RY ( 4) N 2 s( 29.67%)p 2.05( 60.93%)d 0.32( 9.40%) 0.0000 0.0123 0.5439 0.0270 -0.0058 0.5790 0.0005 0.5167 0.0014 -0.0836 -0.2289 0.1267 0.0297 0.1508 0.0441 140. (0.00023) RY ( 5) N 2 s( 5.36%)p 0.08( 0.42%)d17.59( 94.23%) 0.0000 0.0008 0.2313 0.0084 0.0009 -0.0112 -0.0086 0.0541 0.0026 -0.0324 0.7356 0.4558 0.3052 -0.2789 -0.1499 141. (0.00020) RY ( 6) N 2 s( 8.24%)p 0.30( 2.48%)d10.84( 89.28%) 0.0000 0.0034 0.2835 -0.0450 -0.0112 0.0139 -0.0167 0.1311 -0.0035 0.0836 0.4818 -0.7060 -0.3796 -0.0984 0.0916 142. (0.00007) RY ( 7) N 2 s( 4.54%)p 2.81( 12.76%)d18.20( 82.69%) 143. (0.00004) RY ( 8) N 2 s( 62.99%)p 0.01( 0.69%)d 0.58( 36.33%) 144. (0.00003) RY ( 9) N 2 s( 10.80%)p 0.12( 1.27%)d 8.14( 87.93%) 145. (0.00002) RY (10) N 2 s( 21.46%)p 0.02( 0.35%)d 3.64( 78.19%) 146. (0.01621) RY ( 1) C 3 s( 11.66%)p 7.53( 87.75%)d 0.05( 0.59%) 0.0000 0.0537 0.3276 0.0798 -0.0313 0.5557 -0.0185 0.7527 0.0011 -0.0280 0.0574 -0.0142 -0.0084 0.0314 -0.0370 147. (0.01247) RY ( 2) C 3 s( 1.04%)p70.48( 73.17%)d24.84( 25.79%) 0.0000 0.0060 0.0975 -0.0289 0.0554 -0.6786 -0.0232 0.4907 0.0144 -0.1631 -0.1774 0.0430 -0.0058 -0.4739 -0.0016 148. (0.00397) RY ( 3) C 3 s( 0.70%)p15.15( 10.58%)d99.99( 88.72%) 0.0000 -0.0008 0.0826 -0.0127 -0.0103 -0.0405 0.0062 0.0171 0.0573 0.3169 0.0838 0.6462 0.6778 0.0038 -0.0573 149. (0.00273) RY ( 4) C 3 s( 27.09%)p 0.41( 11.15%)d 2.28( 61.76%) 0.0000 -0.0051 0.5201 -0.0202 0.0015 0.1650 -0.0399 -0.2783 0.0034 0.0722 -0.7402 0.1651 -0.1429 -0.1452 0.0315 150. (0.00202) RY ( 5) C 3 s( 30.52%)p 0.71( 21.63%)d 1.57( 47.85%) 0.0000 -0.0048 0.5409 -0.1120 -0.0107 -0.3487 -0.0229 -0.0152 -0.0130 -0.3061 0.2004 0.1163 -0.0770 0.6427 0.0765 151. (0.00109) RY ( 6) C 3 s( 0.86%)p 2.21( 1.89%)d99.99( 97.25%) 0.0000 0.0018 0.0822 -0.0424 -0.0058 -0.0991 -0.0096 0.0417 0.0143 0.0838 -0.2856 -0.6702 0.5985 0.2154 -0.1929 152. (0.00045) RY ( 7) C 3 s( 54.70%)p 0.33( 17.92%)d 0.50( 27.38%) 0.0000 0.0058 -0.3398 0.6569 -0.0063 -0.0117 -0.0040 0.0867 -0.0101 -0.4140 -0.3605 0.2132 0.0777 0.2918 -0.0845 153. (0.00020) RY ( 8) C 3 s( 6.56%)p 8.59( 56.37%)d 5.65( 37.07%) 0.0000 -0.0097 0.2464 0.0692 0.0108 0.2058 0.0047 -0.2925 -0.0152 -0.6598 0.2704 -0.0584 0.3210 -0.4339 -0.0536 154. (0.00009) RY ( 9) C 3 s( 65.28%)p 0.30( 19.78%)d 0.23( 14.94%) 155. (0.00001) RY (10) C 3 s( 1.85%)p 0.08( 0.14%)d52.96( 98.01%) 156. (0.00452) RY ( 1) N 4 s( 3.10%)p30.29( 93.88%)d 0.97( 3.02%) 0.0000 0.0091 0.1728 -0.0325 0.0246 0.9391 -0.0079 -0.1531 0.0060 0.1811 0.1060 0.0064 0.0238 0.1285 0.0423 157. (0.00145) RY ( 2) N 4 s( 7.10%)p12.95( 91.98%)d 0.13( 0.92%) 0.0000 0.0012 0.2658 0.0184 -0.0002 -0.2232 0.0272 -0.9164 -0.0021 0.1718 -0.0708 -0.0101 -0.0511 0.0019 0.0379 158. (0.00112) RY ( 3) N 4 s( 67.56%)p 0.15( 10.43%)d 0.33( 22.01%) 0.0000 0.0101 0.8217 0.0175 0.0046 -0.0991 0.0264 0.3042 -0.0014 0.0353 -0.3928 0.0552 -0.0227 0.2426 0.0581 159. (0.00040) RY ( 4) N 4 s( 0.40%)p99.99( 62.86%)d90.74( 36.74%) 0.0000 -0.0010 0.0564 0.0295 0.0005 0.1250 0.0072 -0.1750 -0.0009 -0.7631 -0.1880 0.0003 0.5727 -0.0564 -0.0281 160. (0.00011) RY ( 5) N 4 s( 0.03%)p99.99( 32.06%)d99.99( 67.91%) 0.0000 0.0013 0.0067 0.0163 -0.0013 0.1255 0.0153 -0.0737 0.0257 -0.5464 -0.0954 -0.0760 -0.8102 -0.0343 0.0811 161. (0.00005) RY ( 6) N 4 s( 9.62%)p 0.51( 4.94%)d 8.88( 85.44%) 162. (0.00004) RY ( 7) N 4 s( 6.92%)p 0.27( 1.85%)d13.18( 91.23%) 163. (0.00003) RY ( 8) N 4 s( 4.74%)p 0.47( 2.21%)d19.64( 93.05%) 164. (0.00001) RY ( 9) N 4 s( 20.37%)p 0.02( 0.44%)d 3.89( 79.19%) 165. (0.00001) RY (10) N 4 s( 80.20%)p 0.00( 0.04%)d 0.25( 19.76%) 166. (0.00894) RY ( 1) C 5 s( 10.49%)p 7.96( 83.51%)d 0.57( 6.00%) 0.0000 0.0469 0.3128 0.0696 -0.0326 0.7304 -0.0286 0.5102 -0.0073 0.1985 0.1819 0.0298 0.0486 0.1525 0.0207 167. (0.00346) RY ( 2) C 5 s( 3.32%)p24.91( 82.69%)d 4.21( 13.99%) 0.0000 -0.0099 0.1716 -0.0605 -0.0238 -0.5224 0.0067 0.2898 0.0206 0.6848 0.0872 0.1522 0.3098 0.0728 0.0884 168. (0.00304) RY ( 3) C 5 s( 0.78%)p99.99( 78.30%)d26.91( 20.92%) 0.0000 -0.0069 0.0733 -0.0485 -0.0153 -0.3911 0.0159 0.5521 -0.0161 -0.5696 0.3686 -0.0071 -0.1154 0.2427 -0.0327 169. (0.00117) RY ( 4) C 5 s( 15.66%)p 1.48( 23.19%)d 3.91( 61.15%) 0.0000 -0.0100 0.3950 -0.0202 -0.0145 -0.0090 -0.0131 -0.4798 -0.0038 -0.0351 0.0777 0.1508 0.0033 0.7627 0.0315 170. (0.00061) RY ( 5) C 5 s( 58.30%)p 0.03( 1.55%)d 0.69( 40.15%) 0.0000 -0.0013 0.7117 -0.2766 -0.0048 -0.1132 -0.0221 0.0254 -0.0093 -0.0386 -0.3056 0.0335 -0.4372 -0.3386 0.0336 171. (0.00037) RY ( 6) C 5 s( 3.21%)p 2.28( 7.30%)d27.90( 89.49%) 0.0000 0.0018 0.1678 -0.0625 -0.0094 -0.0185 -0.0148 0.1542 0.0163 -0.2199 -0.5677 -0.3631 0.5887 0.1363 -0.2750 172. (0.00027) RY ( 7) C 5 s( 14.31%)p 0.68( 9.68%)d 5.31( 76.02%) 0.0000 -0.0086 0.2779 -0.2564 0.0078 0.0413 0.0160 -0.2984 0.0069 -0.0752 0.6198 -0.3184 0.3926 -0.3401 -0.0702 173. (0.00014) RY ( 8) C 5 s( 1.46%)p 7.82( 11.41%)d59.77( 87.14%) 0.0000 0.0036 0.0973 0.0714 -0.0041 0.0574 -0.0017 -0.0250 0.0237 -0.3310 -0.0879 0.6367 0.4399 -0.2169 0.4665 174. (0.00002) RY ( 9) C 5 s( 83.54%)p 0.03( 2.14%)d 0.17( 14.32%) 175. (0.00001) RY (10) C 5 s( 9.13%)p 0.04( 0.41%)d 9.91( 90.47%) 176. (0.00478) RY ( 1) C 6 s( 1.25%)p77.85( 97.36%)d 1.11( 1.39%) 0.0000 0.0119 0.1109 -0.0077 -0.0032 -0.0938 0.0000 -0.8434 -0.0092 -0.5035 0.0927 0.0272 -0.0218 -0.0538 0.0343 177. (0.00384) RY ( 2) C 6 s( 2.06%)p45.08( 93.05%)d 2.37( 4.88%) 0.0000 0.0056 0.1435 0.0028 -0.0054 -0.1543 -0.0004 0.5155 -0.0158 -0.8005 -0.0231 -0.0728 0.0544 0.0081 0.1999 178. (0.00169) RY ( 3) C 6 s( 0.02%)p99.99( 90.97%)d99.99( 9.01%) 0.0000 0.0039 0.0116 0.0075 -0.0030 0.9363 0.0023 -0.0204 -0.0025 -0.1803 -0.0942 -0.0355 -0.0775 0.2702 0.0306 179. (0.00062) RY ( 4) C 6 s( 91.28%)p 0.04( 3.88%)d 0.05( 4.84%) 0.0000 0.0009 0.9540 -0.0520 -0.0021 0.0783 0.0025 0.0221 -0.0111 0.1791 0.0091 0.0991 0.1291 -0.1413 0.0431 180. (0.00032) RY ( 5) C 6 s( 1.54%)p 0.22( 0.34%)d63.92( 98.12%) 0.0000 -0.0003 0.1202 -0.0301 0.0022 -0.0513 -0.0054 0.0248 0.0109 -0.0046 0.5597 -0.6081 0.0882 0.3585 -0.4024 181. (0.00028) RY ( 6) C 6 s( 1.75%)p 1.11( 1.95%)d54.90( 96.30%) 0.0000 0.0034 0.1226 -0.0500 -0.0049 -0.0877 0.0032 0.0021 0.0182 -0.1069 -0.6221 -0.2017 -0.3674 -0.0485 -0.6308 182. (0.00018) RY ( 7) C 6 s( 0.38%)p 9.89( 3.78%)d99.99( 95.84%) 0.0000 -0.0015 -0.0400 0.0471 -0.0222 0.1878 -0.0169 0.0372 -0.0014 0.0187 0.2219 -0.4215 -0.3911 -0.7435 0.1603 183. (0.00017) RY ( 8) C 6 s( 1.97%)p 3.23( 6.37%)d46.50( 91.66%) 0.0000 -0.0009 0.1390 -0.0199 0.0068 -0.1960 -0.0038 -0.0603 -0.0151 0.1461 -0.1202 -0.2335 -0.5908 0.4643 0.5320 184. (0.00012) RY ( 9) C 6 s( 1.14%)p 2.17( 2.48%)d84.26( 96.38%) 0.0000 0.0002 -0.0399 0.0992 -0.0123 -0.0043 0.0199 -0.1281 -0.0080 0.0879 -0.4660 -0.5809 0.5703 -0.0449 0.2863 185. (0.00003) RY (10) C 6 s( 98.61%)p 0.00( 0.05%)d 0.01( 1.34%) 186. (0.02242) RY ( 1) C 7 s( 5.47%)p17.19( 94.07%)d 0.08( 0.46%) 0.0000 0.0187 0.2319 0.0240 0.0191 -0.2454 -0.0079 0.0644 -0.0837 0.9322 0.0011 0.0147 0.0591 -0.0291 -0.0032 187. (0.00727) RY ( 2) C 7 s( 10.60%)p 4.83( 51.16%)d 3.61( 38.24%) 0.0000 0.0283 0.3242 0.0105 0.0045 -0.1950 0.0296 -0.6860 0.0170 -0.0435 0.1497 -0.1423 -0.5665 0.0842 -0.1082 188. (0.00368) RY ( 3) C 7 s( 1.98%)p 7.47( 14.82%)d41.92( 83.19%) 0.0000 0.0053 0.1312 0.0509 -0.0465 -0.3193 -0.0047 -0.1691 -0.0137 -0.1238 -0.4022 -0.6323 0.4918 0.1304 -0.1073 189. (0.00350) RY ( 4) C 7 s( 5.96%)p 3.23( 19.23%)d12.56( 74.81%) 0.0000 0.0074 0.2251 0.0939 0.0201 0.0360 -0.0327 -0.4327 0.0071 -0.0483 -0.0500 0.4156 0.4134 0.0466 0.6323 190. (0.00237) RY ( 5) C 7 s( 1.01%)p80.15( 80.56%)d18.34( 18.44%) 0.0000 -0.0043 0.0994 0.0124 0.0234 0.8396 -0.0030 -0.2375 -0.0003 0.2088 -0.2980 -0.2117 0.0044 -0.1992 -0.1051 191. (0.00105) RY ( 6) C 7 s( 3.56%)p 4.13( 14.71%)d22.97( 81.73%) 0.0000 -0.0208 0.1807 0.0502 -0.0034 0.1135 0.0184 0.3646 0.0298 0.0060 -0.1361 -0.3514 -0.3835 0.3872 0.6150 192. (0.00096) RY ( 7) C 7 s( 72.38%)p 0.22( 16.25%)d 0.16( 11.37%) 0.0000 -0.0065 0.8468 -0.0816 0.0142 0.0890 0.0370 0.3214 -0.0188 -0.2222 0.1739 0.0999 0.1353 -0.0671 -0.2251 193. (0.00040) RY ( 8) C 7 s( 93.07%)p 0.01( 0.93%)d 0.06( 6.00%) 0.0000 -0.0081 0.0296 0.9642 -0.0001 -0.0285 -0.0044 0.0784 -0.0015 -0.0486 0.0578 -0.0340 -0.0528 -0.2282 -0.0241 194. (0.00023) RY ( 9) C 7 s( 2.24%)p 3.85( 8.63%)d39.71( 89.12%) 0.0000 -0.0034 -0.0993 0.1121 -0.0152 0.2596 0.0005 -0.0967 -0.0032 0.0968 0.6887 -0.2191 0.2967 0.5226 -0.0884 195. (0.00003) RY (10) C 7 s( 3.72%)p 0.09( 0.34%)d25.80( 95.94%) 196. (0.00171) RY ( 1) O 8 s( 1.66%)p58.69( 97.71%)d 0.38( 0.63%) 0.0000 -0.0027 -0.0867 0.0955 0.0039 -0.2656 0.0117 -0.9035 -0.0045 -0.3001 0.0265 -0.0473 -0.0306 0.0005 0.0489 197. (0.00063) RY ( 2) O 8 s( 0.08%)p99.99( 97.74%)d26.21( 2.17%) 0.0000 -0.0002 -0.0044 0.0285 -0.0122 -0.8943 0.0030 0.3470 -0.0048 -0.2389 0.0864 0.0973 -0.0144 0.0271 0.0622 198. (0.00013) RY ( 3) O 8 s( 73.79%)p 0.04( 3.31%)d 0.31( 22.90%) 0.0000 -0.0043 0.8379 0.1894 0.0058 0.0617 0.0186 0.0117 -0.0045 -0.1694 0.1602 -0.1831 -0.3974 0.0157 0.1080 199. (0.00010) RY ( 4) O 8 s( 5.20%)p16.58( 86.23%)d 1.65( 8.57%) 200. (0.00004) RY ( 5) O 8 s( 16.23%)p 0.08( 1.23%)d 5.08( 82.54%) 201. (0.00003) RY ( 6) O 8 s( 84.61%)p 0.02( 2.06%)d 0.16( 13.33%) 202. (0.00001) RY ( 7) O 8 s( 0.55%)p 1.92( 1.05%)d99.99( 98.40%) 203. (0.00001) RY ( 8) O 8 s( 5.19%)p 0.43( 2.24%)d17.83( 92.57%) 204. (0.00000) RY ( 9) O 8 s( 6.61%)p 0.86( 5.72%)d13.26( 87.67%) 205. (0.00000) RY (10) O 8 s( 6.10%)p 0.59( 3.61%)d14.81( 90.30%) 206. (0.00281) RY ( 1) O 9 s( 39.15%)p 1.37( 53.51%)d 0.19( 7.34%) 0.0000 0.0110 0.6237 -0.0496 0.0029 0.2312 0.0048 -0.0035 -0.0037 -0.6940 -0.0639 -0.0640 -0.1237 0.1702 0.1446 207. (0.00189) RY ( 2) O 9 s( 0.02%)p99.99( 94.62%)d99.99( 5.37%) 0.0000 0.0009 0.0108 -0.0058 0.0048 -0.8961 -0.0023 0.2476 0.0019 -0.2862 -0.1072 0.1201 -0.0935 -0.1145 0.0769 208. (0.00090) RY ( 3) O 9 s( 6.86%)p11.45( 78.54%)d 2.13( 14.61%) 0.0000 -0.0022 0.1773 0.1927 0.0043 0.1956 0.0095 0.8543 -0.0018 0.1313 -0.1033 0.1191 0.3431 -0.0583 0.0084 209. (0.00039) RY ( 4) O 9 s( 57.08%)p 0.54( 30.69%)d 0.21( 12.23%) 0.0000 -0.0045 0.7320 0.1868 0.0015 -0.2024 -0.0046 -0.2316 -0.0089 0.4607 0.0861 0.0928 0.0029 -0.1775 -0.2734 210. (0.00010) RY ( 5) O 9 s( 0.53%)p 1.81( 0.96%)d99.99( 98.51%) 211. (0.00004) RY ( 6) O 9 s( 1.62%)p 7.12( 11.56%)d53.45( 86.81%) 212. (0.00003) RY ( 7) O 9 s( 28.73%)p 0.72( 20.56%)d 1.76( 50.70%) 213. (0.00002) RY ( 8) O 9 s( 63.73%)p 0.02( 0.96%)d 0.55( 35.31%) 214. (0.00001) RY ( 9) O 9 s( 1.43%)p 2.61( 3.72%)d66.44( 94.85%) 215. (0.00001) RY (10) O 9 s( 0.89%)p 5.92( 5.30%)d99.99( 93.81%) 216. (0.00383) RY ( 1) C 10 s( 15.02%)p 5.35( 80.33%)d 0.31( 4.65%) 0.0000 -0.0039 0.3866 -0.0275 -0.0075 0.0332 -0.0047 0.7006 0.0182 0.5576 -0.0221 -0.0719 -0.1331 0.1110 0.1038 217. (0.00178) RY ( 2) C 10 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0006 0.0050 0.0042 -0.0309 -0.7549 0.0085 0.2427 -0.0075 -0.2681 0.1141 -0.3984 0.1798 0.2117 -0.2221 218. (0.00167) RY ( 3) C 10 s( 18.19%)p 3.99( 72.67%)d 0.50( 9.14%) 0.0000 0.0124 0.4169 0.0892 -0.0145 0.3351 -0.0245 0.2649 0.0326 -0.7364 0.0284 -0.0562 -0.2778 0.0960 0.0324 219. (0.00086) RY ( 4) C 10 s( 11.27%)p 2.47( 27.86%)d 5.40( 60.87%) 0.0000 0.0004 0.3348 -0.0250 -0.0111 -0.2041 -0.0164 -0.4748 0.0198 0.1032 -0.2931 -0.1503 -0.2522 0.4918 0.4413 220. (0.00073) RY ( 5) C 10 s( 0.02%)p99.99( 8.52%)d99.99( 91.46%) 0.0000 -0.0001 0.0134 -0.0059 -0.0055 0.2569 0.0004 -0.1056 -0.0009 0.0897 0.7376 0.0110 0.2538 0.5531 -0.0041 221. (0.00038) RY ( 6) C 10 s( 7.57%)p 1.69( 12.77%)d10.52( 79.66%) 0.0000 -0.0014 0.2583 -0.0949 0.0126 -0.1324 0.0454 -0.2800 0.0033 0.1718 0.3562 -0.0547 -0.6155 -0.2221 -0.4885 222. (0.00008) RY ( 7) C 10 s( 51.56%)p 0.05( 2.64%)d 0.89( 45.80%) 223. (0.00004) RY ( 8) C 10 s( 0.13%)p99.99( 21.45%)d99.99( 78.43%) 224. (0.00001) RY ( 9) C 10 s( 51.09%)p 0.02( 0.77%)d 0.94( 48.14%) 225. (0.00000) RY (10) C 10 s( 44.99%)p 0.08( 3.45%)d 1.15( 51.56%) 226. (0.00200) RY ( 1) C 11 s( 1.50%)p63.42( 94.90%)d 2.40( 3.60%) 0.0000 -0.0025 0.1222 0.0037 0.0056 0.3523 0.0074 0.8393 -0.0123 -0.3468 -0.0662 -0.0337 -0.0416 0.1206 0.1191 227. (0.00146) RY ( 2) C 11 s( 0.00%)p 1.00( 83.52%)d 0.20( 16.48%) 0.0000 0.0000 0.0013 -0.0003 0.0210 0.8446 -0.0066 -0.2584 0.0057 0.2335 -0.1217 -0.3372 0.0809 0.0345 -0.1689 228. (0.00020) RY ( 3) C 11 s( 7.57%)p11.50( 87.07%)d 0.71( 5.36%) 0.0000 0.0085 0.0013 0.2750 0.0015 0.1009 0.0220 -0.4126 0.0187 -0.8303 -0.0708 -0.0188 0.1511 0.0344 0.1555 229. (0.00016) RY ( 4) C 11 s( 85.06%)p 0.02( 1.97%)d 0.15( 12.97%) 0.0000 0.0014 0.8985 0.2081 -0.0004 -0.0416 -0.0051 -0.0243 -0.0053 0.1317 -0.0201 0.0804 0.3269 -0.1263 0.0022 230. (0.00007) RY ( 5) C 11 s( 2.90%)p 1.69( 4.90%)d31.79( 92.19%) 231. (0.00001) RY ( 6) C 11 s( 0.05%)p99.99( 5.53%)d99.99( 94.43%) 232. (0.00000) RY ( 7) C 11 s( 13.10%)p 0.16( 2.07%)d 6.48( 84.84%) 233. (0.00000) RY ( 8) C 11 s( 2.86%)p 3.37( 9.64%)d30.57( 87.50%) 234. (0.00000) RY ( 9) C 11 s( 75.33%)p 0.12( 9.06%)d 0.21( 15.61%) 235. (0.00000) RY (10) C 11 s( 11.62%)p 0.14( 1.66%)d 7.46( 86.72%) 236. (0.00060) RY ( 1) H 12 s(100.00%) 0.0001 1.0000 237. (0.00117) RY ( 1) H 13 s(100.00%) -0.0014 1.0000 238. (0.00115) RY ( 1) H 14 s(100.00%) -0.0014 1.0000 239. (0.00189) RY ( 1) H 15 s(100.00%) -0.0043 1.0000 240. (0.00186) RY ( 1) H 16 s(100.00%) -0.0043 1.0000 241. (0.00204) RY ( 1) H 17 s(100.00%) -0.0042 1.0000 242. (0.00234) RY ( 1) C 18 s( 0.46%)p99.99( 95.49%)d 8.82( 4.05%) 0.0000 0.0054 0.0673 0.0052 0.0226 0.6759 0.0075 0.6908 0.0023 0.1426 -0.0423 0.0464 0.0012 0.1882 -0.0337 243. (0.00067) RY ( 2) C 18 s( 1.49%)p43.23( 64.47%)d22.82( 34.04%) 0.0000 -0.0027 0.1218 -0.0092 -0.0033 -0.2692 -0.0031 0.1018 0.0154 0.7494 0.0745 0.1061 -0.5660 -0.0138 0.0554 244. (0.00062) RY ( 3) C 18 s( 42.96%)p 1.20( 51.45%)d 0.13( 5.59%) 0.0000 -0.0099 0.6534 -0.0513 0.0007 -0.4847 -0.0203 0.4497 -0.0004 -0.2775 -0.2263 -0.0142 0.0485 0.0136 -0.0441 245. (0.00012) RY ( 4) C 18 s( 33.28%)p 1.33( 44.22%)d 0.68( 22.50%) 0.0000 0.0119 0.5482 -0.1794 -0.0044 0.3815 0.0180 -0.5410 0.0012 0.0608 -0.3555 0.0502 -0.1230 0.2843 -0.0119 246. (0.00003) RY ( 5) C 18 s( 3.36%)p 1.78( 5.98%)d27.02( 90.66%) 247. (0.00003) RY ( 6) C 18 s( 7.04%)p 3.66( 25.74%)d 9.55( 67.22%) 248. (0.00001) RY ( 7) C 18 s( 47.76%)p 0.13( 6.20%)d 0.96( 46.05%) 249. (0.00001) RY ( 8) C 18 s( 60.46%)p 0.01( 0.31%)d 0.65( 39.24%) 250. (0.00001) RY ( 9) C 18 s( 1.48%)p 2.31( 3.42%)d64.15( 95.10%) 251. (0.00000) RY (10) C 18 s( 1.73%)p 1.75( 3.02%)d55.06( 95.25%) 252. (0.00108) RY ( 1) H 19 s(100.00%) -0.0013 1.0000 253. (0.00086) RY ( 1) H 20 s(100.00%) -0.0012 1.0000 254. (0.00130) RY ( 1) H 21 s(100.00%) -0.0015 1.0000 255. (0.00151) RY ( 1) O 22 s( 3.52%)p27.31( 96.21%)d 0.08( 0.27%) 0.0000 0.0005 0.1833 -0.0404 -0.0042 0.8746 0.0093 -0.4324 -0.0044 -0.1005 -0.0117 0.0018 0.0114 0.0135 0.0472 256. (0.00074) RY ( 2) O 22 s( 0.97%)p99.99( 97.53%)d 1.56( 1.51%) 0.0000 0.0005 0.0973 -0.0143 -0.0013 0.1179 0.0051 0.0546 0.0146 0.9788 -0.0043 -0.1084 -0.0488 0.0257 0.0163 257. (0.00050) RY ( 3) O 22 s( 72.72%)p 0.34( 24.48%)d 0.04( 2.80%) 0.0000 0.0080 0.8527 -0.0025 0.0109 0.0355 0.0172 0.4787 -0.0027 -0.1184 0.0027 -0.0270 0.0457 -0.0245 0.1568 258. (0.00008) RY ( 4) O 22 s( 35.73%)p 1.49( 53.14%)d 0.31( 11.14%) 259. (0.00005) RY ( 5) O 22 s( 31.43%)p 0.65( 20.44%)d 1.53( 48.13%) 260. (0.00002) RY ( 6) O 22 s( 0.84%)p 1.95( 1.64%)d99.99( 97.52%) 261. (0.00001) RY ( 7) O 22 s( 1.82%)p 0.17( 0.31%)d53.74( 97.87%) 262. (0.00000) RY ( 8) O 22 s( 21.64%)p 0.02( 0.52%)d 3.60( 77.84%) 263. (0.00000) RY ( 9) O 22 s( 14.79%)p 0.32( 4.70%)d 5.44( 80.51%) 264. (0.00000) RY (10) O 22 s( 16.57%)p 0.11( 1.90%)d 4.92( 81.54%) 265. (0.00315) RY ( 1) H 23 s(100.00%) -0.0086 1.0000 266. (0.00531) RY ( 1) C 24 s( 1.03%)p90.11( 93.06%)d 5.72( 5.91%) 0.0000 0.0075 0.1012 0.0061 -0.0205 -0.9556 0.0042 -0.1205 -0.0129 0.0480 0.0407 -0.2070 -0.0514 -0.0979 0.0484 267. (0.00417) RY ( 2) C 24 s( 1.51%)p62.60( 94.29%)d 2.79( 4.20%) 0.0000 -0.0020 0.1227 0.0002 -0.0087 -0.0597 -0.0053 0.3473 0.0154 -0.9046 -0.0234 0.0223 -0.0601 -0.1078 0.1604 268. (0.00281) RY ( 3) C 24 s( 2.54%)p36.41( 92.41%)d 1.99( 5.05%) 0.0000 -0.0062 0.1592 -0.0024 0.0083 0.1108 -0.0109 -0.8989 -0.0019 -0.3219 0.1970 0.0691 0.0384 -0.0199 0.0710 269. (0.00083) RY ( 4) C 24 s( 91.90%)p 0.04( 3.41%)d 0.05( 4.69%) 0.0000 0.0019 0.9575 -0.0468 0.0144 0.0840 -0.0007 0.0937 0.0044 0.1343 -0.0929 0.0005 -0.0917 0.0384 -0.1683 270. (0.00063) RY ( 5) C 24 s( 1.02%)p 0.07( 0.07%)d96.59( 98.90%) 0.0000 0.0006 0.1012 0.0010 0.0004 0.0107 0.0100 -0.0178 0.0038 0.0130 -0.3137 -0.2726 0.5736 0.4406 0.5414 271. (0.00020) RY ( 6) C 24 s( 2.69%)p 1.40( 3.77%)d34.82( 93.55%) 0.0000 0.0018 0.0691 0.1486 0.0070 -0.0319 0.0085 -0.0222 -0.0235 0.1883 -0.2574 0.5630 -0.1448 -0.4094 0.6031 272. (0.00012) RY ( 7) C 24 s( 2.30%)p 2.56( 5.89%)d39.89( 91.81%) 0.0000 -0.0002 0.1261 0.0844 -0.0006 0.0086 -0.0126 0.2156 -0.0033 0.1103 0.8676 0.1019 0.2959 -0.0427 0.2560 273. (0.00007) RY ( 8) C 24 s( 64.62%)p 0.03( 2.20%)d 0.51( 33.18%) 274. (0.00003) RY ( 9) C 24 s( 32.31%)p 0.13( 4.16%)d 1.97( 63.53%) 275. (0.00001) RY (10) C 24 s( 0.13%)p 6.77( 0.87%)d99.99( 99.00%) 276. (0.00456) RY ( 1) C 25 s( 0.06%)p99.99( 93.35%)d99.99( 6.59%) 0.0000 0.0097 0.0218 0.0003 0.0245 0.8109 0.0099 0.3017 -0.0147 -0.4290 0.1123 -0.2220 -0.0247 0.0269 -0.0520 277. (0.00244) RY ( 2) C 25 s( 0.54%)p99.99( 97.45%)d 3.68( 2.00%) 0.0000 -0.0143 0.0671 -0.0271 -0.0186 0.5303 0.0044 -0.2603 -0.0203 0.7904 -0.0359 0.0159 -0.0490 -0.0817 0.0969 278. (0.00062) RY ( 3) C 25 s( 0.01%)p 1.00( 5.88%)d16.00( 94.11%) 0.0000 0.0001 0.0085 -0.0019 -0.0010 -0.0406 0.0102 0.2214 0.0043 0.0897 -0.5730 -0.1420 -0.5837 -0.1025 -0.4913 279. (0.00049) RY ( 4) C 25 s( 0.06%)p99.99( 89.53%)d99.99( 10.41%) 0.0000 0.0001 -0.0100 0.0222 -0.0001 -0.1277 0.0004 0.8590 -0.0016 0.3756 0.2915 0.1002 0.0674 -0.0609 0.0297 280. (0.00018) RY ( 5) C 25 s( 85.33%)p 0.02( 1.50%)d 0.15( 13.18%) 0.0000 0.0064 0.8850 -0.2644 0.0207 -0.0575 0.0006 0.0551 0.0068 -0.0905 -0.0812 0.0071 -0.0714 -0.2337 0.2557 281. (0.00010) RY ( 6) C 25 s( 14.31%)p 0.06( 0.93%)d 5.92( 84.76%) 282. (0.00004) RY ( 7) C 25 s( 89.87%)p 0.01( 0.78%)d 0.10( 9.35%) 283. (0.00002) RY ( 8) C 25 s( 1.51%)p 2.95( 4.44%)d62.34( 94.05%) 284. (0.00001) RY ( 9) C 25 s( 6.81%)p 0.91( 6.22%)d12.78( 86.97%) 285. (0.00000) RY (10) C 25 s( 1.58%)p 0.05( 0.08%)d62.12( 98.33%) 286. (0.00478) RY ( 1) C 26 s( 0.10%)p99.99( 92.67%)d70.38( 7.23%) 0.0000 -0.0147 0.0270 -0.0091 0.0060 0.1298 -0.0127 -0.3640 0.0321 0.8810 0.0641 -0.0659 0.1016 0.1174 -0.1995 287. (0.00256) RY ( 2) C 26 s( 0.22%)p99.99( 98.86%)d 4.31( 0.93%) 0.0000 -0.0002 0.0450 -0.0116 -0.0393 0.9718 -0.0086 0.1951 0.0028 -0.0670 -0.0379 0.0771 0.0239 0.0301 -0.0207 288. (0.00060) RY ( 3) C 26 s( 0.13%)p89.19( 11.90%)d99.99( 87.96%) 0.0000 0.0000 0.0346 -0.0118 0.0014 -0.0647 -0.0051 0.3090 -0.0030 0.1389 -0.8149 -0.3600 -0.0554 0.2877 0.0106 289. (0.00039) RY ( 4) C 26 s( 0.12%)p99.99( 78.67%)d99.99( 21.20%) 0.0000 0.0001 0.0347 -0.0069 0.0008 0.1323 -0.0054 -0.8035 -0.0032 -0.3515 -0.2377 -0.1662 0.2028 0.2078 0.2087 290. (0.00022) RY ( 5) C 26 s( 99.18%)p 0.00( 0.29%)d 0.01( 0.53%) 0.0000 0.0038 0.9818 -0.1668 -0.0017 -0.0487 0.0069 0.0118 -0.0174 -0.0067 0.0195 0.0217 -0.0096 -0.0651 0.0099 291. (0.00013) RY ( 6) C 26 s( 0.13%)p 7.47( 0.98%)d99.99( 98.89%) 0.0000 0.0010 0.0073 0.0354 0.0292 -0.0920 0.0061 -0.0207 -0.0024 0.0011 -0.3259 0.8664 0.2471 0.2161 -0.1558 292. (0.00005) RY ( 7) C 26 s( 97.04%)p 0.00( 0.14%)d 0.03( 2.82%) 293. (0.00000) RY ( 8) C 26 s( 0.11%)p79.84( 9.00%)d99.99( 90.89%) 294. (0.00000) RY ( 9) C 26 s( 1.45%)p 0.53( 0.77%)d67.63( 97.79%) 295. (0.00000) RY (10) C 26 s( 1.58%)p 4.36( 6.90%)d57.75( 91.51%) 296. (0.00462) RY ( 1) C 27 s( 0.05%)p99.99( 96.66%)d68.90( 3.29%) 0.0000 0.0085 -0.0002 0.0201 -0.0229 -0.9672 0.0049 -0.1724 -0.0200 0.0230 -0.0093 0.0972 0.0519 0.1074 -0.0955 297. (0.00324) RY ( 2) C 27 s( 0.06%)p99.99( 96.62%)d56.41( 3.32%) 0.0000 -0.0118 0.0179 -0.0114 0.0235 0.0559 0.0127 -0.3815 -0.0206 0.9036 -0.0038 -0.0618 -0.0641 -0.1089 0.1159 298. (0.00088) RY ( 3) C 27 s( 0.00%)p 1.00( 57.48%)d 0.74( 42.52%) 0.0000 0.0001 0.0027 -0.0010 0.0015 -0.1154 -0.0098 0.6882 -0.0042 0.2963 0.0494 0.1322 -0.4258 -0.2590 -0.3961 299. (0.00049) RY ( 4) C 27 s( 0.00%)p 1.00( 37.05%)d 1.70( 62.95%) 0.0000 0.0000 -0.0024 0.0029 0.0007 0.0926 -0.0036 -0.5514 -0.0016 -0.2406 0.3690 0.2638 -0.3839 -0.3613 -0.3819 300. (0.00024) RY ( 5) C 27 s( 81.02%)p 0.00( 0.19%)d 0.23( 18.78%) 0.0000 0.0048 0.8767 -0.2042 -0.0211 -0.0074 -0.0064 0.0089 0.0060 -0.0358 -0.1827 0.3169 -0.0210 -0.1326 0.1897 301. (0.00010) RY ( 6) C 27 s( 18.79%)p 0.04( 0.71%)d 4.29( 80.50%) 0.0000 0.0005 0.3759 -0.2158 0.0001 0.0430 0.0106 -0.0181 -0.0244 0.0649 0.3220 -0.5211 0.2171 0.2879 -0.5476 302. (0.00005) RY ( 7) C 27 s( 44.72%)p 0.09( 3.92%)d 1.15( 51.37%) 303. (0.00003) RY ( 8) C 27 s( 53.70%)p 0.04( 2.03%)d 0.82( 44.26%) 304. (0.00001) RY ( 9) C 27 s( 0.00%)p 1.00( 5.52%)d17.12( 94.48%) 305. (0.00000) RY (10) C 27 s( 1.73%)p 0.01( 0.01%)d56.83( 98.26%) 306. (0.00761) RY ( 1) C 28 s( 0.01%)p 1.00( 99.35%)d 0.01( 0.64%) 0.0000 -0.0005 0.0079 0.0051 -0.0078 0.6101 0.0026 -0.2087 -0.0086 0.7600 0.0068 0.0155 0.0300 0.0447 -0.0566 307. (0.00571) RY ( 2) C 28 s( 1.58%)p56.56( 89.52%)d 5.62( 8.90%) 0.0000 -0.0157 0.1210 0.0306 0.0172 0.7318 0.0080 0.3377 -0.0117 -0.4950 -0.1323 0.2548 0.0384 -0.0464 0.0545 308. (0.00100) RY ( 3) C 28 s( 6.74%)p 9.46( 63.71%)d 4.39( 29.56%) 0.0000 0.0029 0.2595 -0.0066 -0.0010 -0.1603 0.0100 0.7124 0.0036 0.3221 0.0550 0.1236 -0.3356 -0.2444 -0.3238 309. (0.00096) RY ( 4) C 28 s( 89.03%)p 0.07( 5.92%)d 0.06( 5.05%) 0.0000 0.0104 0.9428 -0.0372 0.0040 -0.0852 -0.0017 -0.2279 -0.0038 -0.0036 -0.0417 0.0229 0.1958 -0.0090 0.0989 310. (0.00082) RY ( 5) C 28 s( 0.26%)p39.17( 10.33%)d99.99( 89.41%) 0.0000 0.0005 0.0512 -0.0036 -0.0008 0.0451 0.0063 -0.2952 0.0026 -0.1186 -0.6721 -0.1826 -0.4866 -0.0176 -0.4147 311. (0.00040) RY ( 6) C 28 s( 0.01%)p 1.00( 0.67%)d99.99( 99.32%) 0.0000 0.0003 -0.0040 0.0074 0.0124 -0.0517 -0.0038 0.0184 0.0142 -0.0578 0.0721 0.2410 0.3828 0.5443 -0.6980 312. (0.00026) RY ( 7) C 28 s( 0.01%)p 1.00( 22.31%)d 3.48( 77.69%) 0.0000 0.0004 0.0079 -0.0046 0.0000 0.0711 0.0042 -0.4328 0.0009 -0.1751 0.5507 0.3485 -0.3011 -0.4079 -0.3083 313. (0.00012) RY ( 8) C 28 s( 16.22%)p 0.47( 7.65%)d 4.70( 76.14%) 0.0000 0.0066 -0.0929 0.3918 0.0207 -0.2131 0.0098 -0.0880 -0.0151 0.1503 -0.3783 0.7547 0.0551 -0.0727 0.2008 314. (0.00006) RY ( 9) C 28 s( 83.58%)p 0.01( 0.70%)d 0.19( 15.72%) 315. (0.00001) RY (10) C 28 s( 2.66%)p 0.00( 0.01%)d36.62( 97.34%) 316. (0.00490) RY ( 1) C 29 s( 0.09%)p99.99( 96.37%)d37.95( 3.53%) 0.0000 0.0118 0.0230 0.0162 0.0120 -0.1041 -0.0086 -0.4030 0.0247 0.8886 -0.0357 0.0188 -0.0778 -0.0829 0.1442 317. (0.00352) RY ( 2) C 29 s( 0.04%)p99.99( 97.86%)d49.81( 2.10%) 0.0000 -0.0020 0.0182 -0.0093 -0.0185 0.9794 -0.0094 0.0698 0.0102 0.1181 -0.0186 -0.0448 -0.0590 -0.0737 0.0987 318. (0.00086) RY ( 3) C 29 s( 0.24%)p99.99( 91.26%)d35.14( 8.50%) 0.0000 -0.0002 0.0488 -0.0062 0.0006 0.1123 0.0035 -0.8727 0.0007 -0.3719 -0.2277 -0.0502 -0.0896 0.0542 -0.1402 319. (0.00059) RY ( 4) C 29 s( 0.02%)p99.99( 4.59%)d99.99( 95.38%) 0.0000 0.0000 0.0152 -0.0027 -0.0021 0.0388 0.0103 -0.1954 0.0048 -0.0781 0.8178 0.3909 -0.0481 -0.3431 -0.1101 320. (0.00026) RY ( 5) C 29 s( 88.48%)p 0.00( 0.42%)d 0.13( 11.09%) 0.0000 0.0047 0.9129 -0.2268 -0.0037 -0.0061 -0.0095 0.0612 0.0166 0.0064 -0.1325 0.2930 0.0844 0.0155 -0.0131 321. (0.00010) RY ( 6) C 29 s( 11.21%)p 0.04( 0.40%)d 7.88( 88.39%) 0.0000 0.0029 0.2978 -0.1531 0.0264 -0.0539 0.0041 -0.0169 0.0004 -0.0089 0.3231 -0.8605 -0.0998 -0.1691 -0.0225 322. (0.00006) RY ( 7) C 29 s( 53.97%)p 0.05( 2.94%)d 0.80( 43.09%) 323. (0.00003) RY ( 8) C 29 s( 38.36%)p 0.06( 2.24%)d 1.55( 59.41%) 324. (0.00002) RY ( 9) C 29 s( 6.63%)p 0.60( 3.97%)d13.49( 89.40%) 325. (0.00001) RY (10) C 29 s( 1.00%)p 0.16( 0.16%)d98.51( 98.83%) 326. (0.00183) RY ( 1) H 30 s(100.00%) -0.0042 1.0000 327. (0.01594) RY ( 1) N 31 s( 0.00%)p 1.00( 97.20%)d 0.03( 2.80%) 0.0000 0.0000 0.0007 0.0003 0.0331 -0.6185 -0.0106 0.2015 0.0398 -0.7390 -0.0119 -0.0410 -0.0630 -0.0917 0.1173 328. (0.00932) RY ( 2) N 31 s( 8.06%)p 6.30( 50.83%)d 5.10( 41.11%) 0.0000 0.0527 0.2698 0.0712 0.0331 -0.5410 0.0156 -0.2563 -0.0234 0.3847 0.2537 -0.5671 -0.0172 0.0201 -0.1563 329. (0.00539) RY ( 3) N 31 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0002 0.0015 -0.0009 0.0000 -0.0002 -0.0001 -0.0004 0.0000 -0.0003 -0.6029 -0.1168 -0.6087 -0.0825 -0.4955 330. (0.00334) RY ( 4) N 31 s( 19.04%)p 1.30( 24.77%)d 2.95( 56.18%) 0.0000 0.0260 0.3723 0.2261 0.0018 -0.3755 0.0003 -0.1802 -0.0002 0.2725 -0.2577 0.6541 -0.0749 0.0499 0.2439 331. (0.00333) RY ( 5) N 31 s( 0.03%)p96.22( 2.96%)d99.99( 97.01%) 0.0000 0.0011 0.0171 0.0038 -0.0166 -0.1211 0.0057 0.0319 -0.0203 -0.1147 0.0620 0.2559 0.3713 0.5451 -0.6825 332. (0.00117) RY ( 6) N 31 s( 0.00%)p 1.00( 21.32%)d 3.69( 78.68%) 0.0000 0.0000 0.0007 -0.0005 0.0037 0.0733 -0.0207 -0.4195 -0.0085 -0.1771 0.5646 0.3346 -0.3126 -0.3990 -0.3149 333. (0.00021) RY ( 7) N 31 s( 81.13%)p 0.01( 0.81%)d 0.22( 18.06%) 0.0000 -0.0168 -0.2933 0.8515 -0.0158 0.0679 -0.0075 0.0178 0.0110 -0.0528 0.1531 -0.0804 -0.2429 0.2920 0.0799 334. (0.00012) RY ( 8) N 31 s( 73.45%)p 0.32( 23.59%)d 0.04( 2.97%) 0.0000 -0.0271 0.8356 0.1883 0.0357 0.3698 0.0167 0.1677 -0.0253 -0.2623 0.0770 -0.1412 -0.0360 0.0449 -0.0215 335. (0.00003) RY ( 9) N 31 s( 0.01%)p99.99( 78.66%)d99.99( 21.33%) 336. (0.00000) RY (10) N 31 s( 18.41%)p 0.00( 0.01%)d 4.43( 81.57%) 337. (0.00237) RY ( 1) O 32 s( 0.00%)p 1.00( 93.81%)d 0.07( 6.19%) 0.0000 -0.0003 -0.0005 0.0023 0.0017 -0.1654 -0.0077 0.8719 -0.0030 0.3878 0.1813 0.0552 0.1254 -0.0081 0.1011 338. (0.00228) RY ( 2) O 32 s( 1.34%)p69.15( 92.83%)d 4.34( 5.83%) 0.0000 0.0060 0.1018 -0.0551 -0.0117 0.2736 0.0001 0.4183 -0.0057 -0.8236 0.1040 -0.1837 0.0175 0.0554 -0.1017 339. (0.00067) RY ( 3) O 32 s( 79.30%)p 0.22( 17.58%)d 0.04( 3.13%) 0.0000 0.0083 0.8802 0.1344 -0.0269 -0.4106 0.0028 -0.0510 -0.0185 -0.0594 -0.0358 0.0335 0.1238 -0.0295 -0.1126 340. (0.00008) RY ( 4) O 32 s( 16.44%)p 2.78( 45.70%)d 2.30( 37.86%) 341. (0.00005) RY ( 5) O 32 s( 32.79%)p 0.29( 9.47%)d 1.76( 57.75%) 342. (0.00003) RY ( 6) O 32 s( 0.01%)p 1.00( 0.03%)d99.99( 99.96%) 343. (0.00001) RY ( 7) O 32 s( 10.02%)p 1.78( 17.88%)d 7.19( 72.10%) 344. (0.00001) RY ( 8) O 32 s( 16.15%)p 0.43( 6.92%)d 4.76( 76.93%) 345. (0.00000) RY ( 9) O 32 s( 0.29%)p22.13( 6.40%)d99.99( 93.31%) 346. (0.00000) RY (10) O 32 s( 43.59%)p 0.23( 10.16%)d 1.06( 46.25%) 347. (0.00238) RY ( 1) O 33 s( 0.01%)p 1.00( 93.83%)d 0.07( 6.16%) 0.0000 0.0004 0.0075 -0.0028 0.0016 -0.1001 -0.0081 0.8912 -0.0024 0.3661 -0.1022 -0.0184 -0.1697 -0.0481 -0.1404 348. (0.00228) RY ( 2) O 33 s( 1.26%)p73.81( 92.95%)d 4.60( 5.79%) 0.0000 0.0058 0.0951 -0.0594 0.0027 0.9535 -0.0041 0.1300 0.0120 -0.0572 0.0952 -0.2180 -0.0305 -0.0198 0.0052 349. (0.00067) RY ( 3) O 33 s( 79.32%)p 0.22( 17.54%)d 0.04( 3.14%) 0.0000 0.0083 0.8802 0.1355 0.0126 -0.0371 -0.0097 -0.1678 0.0286 0.3805 -0.0491 -0.0239 0.0327 -0.1572 0.0515 350. (0.00008) RY ( 4) O 33 s( 16.54%)p 2.80( 46.36%)d 2.24( 37.10%) 351. (0.00005) RY ( 5) O 33 s( 33.10%)p 0.26( 8.66%)d 1.76( 58.24%) 352. (0.00003) RY ( 6) O 33 s( 0.01%)p 1.00( 0.03%)d99.99( 99.97%) 353. (0.00001) RY ( 7) O 33 s( 9.83%)p 1.75( 17.17%)d 7.42( 73.00%) 354. (0.00001) RY ( 8) O 33 s( 16.89%)p 0.49( 8.32%)d 4.43( 74.79%) 355. (0.00000) RY ( 9) O 33 s( 0.00%)p 1.00( 6.34%)d14.78( 93.66%) 356. (0.00000) RY (10) O 33 s( 42.98%)p 0.22( 9.58%)d 1.10( 47.44%) 357. (0.00131) RY ( 1) H 34 s(100.00%) -0.0031 1.0000 358. (0.00071) RY ( 1) H 35 s(100.00%) -0.0016 1.0000 359. (0.00130) RY ( 1) H 36 s(100.00%) -0.0028 1.0000 360. (0.00273) RY ( 1) H 37 s(100.00%) -0.0077 1.0000 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 2 -- -- 6.0 55.6 -- -- -- -- 24. LP ( 1) N 4 -- -- 102.6 188.6 -- -- -- -- 25. LP ( 1) O 8 -- -- 159.0 25.4 -- -- -- -- 26. LP ( 2) O 8 -- -- 102.0 256.6 -- -- -- -- 27. LP ( 1) O 9 -- -- 20.2 206.4 -- -- -- -- 28. LP ( 2) O 9 -- -- 75.3 343.3 -- -- -- -- 29. LP ( 1) O 22 -- -- 85.2 242.1 -- -- -- -- 30. LP ( 2) O 22 -- -- 83.2 332.9 -- -- -- -- 31. LP ( 1) N 31 -- -- 112.7 280.1 -- -- -- -- 33. LP ( 2) O 32 -- -- 34.3 227.0 -- -- -- -- 35. LP ( 2) O 33 -- -- 82.7 193.1 -- -- -- -- 36. BD ( 1) C 1- N 2 76.4 238.9 76.7 240.0 1.1 105.3 59.0 1.7 37. BD ( 1) C 1- C 6 69.4 124.5 67.9 123.7 1.7 -- -- -- 38. BD ( 1) C 1- C 24 67.9 358.4 67.2 357.4 1.2 -- -- -- 39. BD ( 1) C 1- H 37 172.2 60.3 174.5 56.8 2.3 -- -- -- 40. BD ( 1) N 2- C 3 94.2 185.0 -- -- -- 86.4 3.5 1.6 41. BD ( 1) N 2- H 23 94.0 299.1 95.1 299.8 1.4 -- -- -- 43. BD ( 1) C 3- O 22 85.5 242.5 92.5 243.5 7.1 101.0 61.0 6.7 44. BD ( 2) C 3- O 22 85.5 242.5 7.3 185.9 81.5 12.7 94.3 83.7 45. BD ( 1) N 4- C 5 84.4 64.2 88.3 64.7 3.9 99.2 245.5 3.8 46. BD ( 2) N 4- C 5 84.4 64.2 11.6 160.5 85.8 16.2 197.3 84.5 47. BD ( 1) C 5- C 6 75.8 7.0 75.7 5.8 1.1 105.2 185.6 1.7 51. BD ( 1) C 7- O 8 159.8 23.1 156.5 20.5 3.5 17.6 208.2 3.0 52. BD ( 2) C 7- O 8 159.8 23.1 110.7 161.8 84.8 102.7 163.8 86.9 53. BD ( 1) C 7- O 9 45.1 89.5 49.0 88.0 4.1 -- -- -- 56. BD ( 1) C 10- H 15 110.2 352.8 109.2 351.7 1.4 -- -- -- 57. BD ( 1) C 10- H 16 138.9 149.0 138.1 150.8 1.4 -- -- -- 64. BD ( 1) C 24- C 25 23.8 295.6 23.4 292.3 1.4 -- -- -- 65. BD ( 1) C 24- C 29 122.3 25.1 123.3 26.0 1.3 -- -- -- 66. BD ( 2) C 24- C 29 122.3 25.1 113.3 280.2 89.3 112.2 279.2 89.3 67. BD ( 1) C 25- C 26 67.6 359.5 66.3 358.8 1.4 111.1 180.2 1.5 68. BD ( 2) C 25- C 26 67.6 359.5 66.9 98.7 89.2 67.4 100.2 89.3 70. BD ( 1) C 26- C 27 122.0 25.1 120.5 24.2 1.6 56.5 205.9 1.7 72. BD ( 1) C 27- C 28 156.0 117.0 156.3 112.7 1.8 24.8 304.0 3.0 73. BD ( 2) C 27- C 28 156.0 117.0 113.9 279.1 89.1 66.7 99.5 89.7 75. BD ( 1) C 28- C 29 113.4 179.2 115.9 177.8 2.8 68.0 359.9 1.5 78. BD ( 1) N 31- O 32 65.3 359.2 68.0 0.3 2.9 -- -- -- 79. BD ( 1) N 31- O 33 156.4 120.2 156.9 113.2 2.9 -- -- -- 80. BD ( 1) O 32- O 33 138.8 162.1 112.4 279.6 89.7 67.2 100.1 89.6 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 32:- O 33-: N 31 41.4/58.6 4.0534 80 31 124 125 31 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 2 82. BD*( 1) C 1- C 6 1.79 0.60 0.029 23. LP ( 1) N 2 83. BD*( 1) C 1- C 24 1.91 0.66 0.032 23. LP ( 1) N 2 84. BD*( 1) C 1- H 37 8.35 0.70 0.068 23. LP ( 1) N 2 89. BD*( 2) C 3- O 22 52.03 0.30 0.111 23. LP ( 1) N 2 128. RY ( 3) C 1 1.14 1.58 0.038 23. LP ( 1) N 2 148. RY ( 3) C 3 1.67 2.24 0.055 23. LP ( 1) N 2 151. RY ( 6) C 3 0.62 2.27 0.033 24. LP ( 1) N 4 85. BD*( 1) N 2- C 3 9.03 0.75 0.074 24. LP ( 1) N 4 88. BD*( 1) C 3- O 22 3.47 0.92 0.051 24. LP ( 1) N 4 92. BD*( 1) C 5- C 6 14.69 0.66 0.088 24. LP ( 1) N 4 93. BD*( 1) C 5- C 18 3.56 0.70 0.045 24. LP ( 1) N 4 108. BD*( 1) C 18- H 21 0.53 0.76 0.018 24. LP ( 1) N 4 147. RY ( 2) C 3 1.56 1.50 0.043 24. LP ( 1) N 4 149. RY ( 4) C 3 0.60 2.33 0.033 24. LP ( 1) N 4 166. RY ( 1) C 5 4.59 1.17 0.065 24. LP ( 1) N 4 168. RY ( 3) C 5 0.85 1.56 0.032 25. LP ( 1) O 8 94. BD*( 1) C 6- C 7 2.05 0.92 0.039 25. LP ( 1) O 8 98. BD*( 1) C 7- O 9 1.07 0.93 0.028 25. LP ( 1) O 8 186. RY ( 1) C 7 11.73 1.36 0.113 26. LP ( 2) O 8 94. BD*( 1) C 6- C 7 20.03 0.63 0.100 26. LP ( 2) O 8 98. BD*( 1) C 7- O 9 34.02 0.64 0.132 26. LP ( 2) O 8 100. BD*( 1) C 10- C 11 0.72 0.66 0.019 26. LP ( 2) O 8 187. RY ( 2) C 7 1.73 1.74 0.049 26. LP ( 2) O 8 188. RY ( 3) C 7 0.79 2.30 0.038 26. LP ( 2) O 8 189. RY ( 4) C 7 1.68 2.41 0.057 26. LP ( 2) O 8 200. RY ( 5) O 8 0.64 2.44 0.035 27. LP ( 1) O 9 94. BD*( 1) C 6- C 7 0.83 0.87 0.024 27. LP ( 1) O 9 96. BD*( 1) C 7- O 8 7.92 1.10 0.083 27. LP ( 1) O 9 100. BD*( 1) C 10- C 11 1.13 0.90 0.028 27. LP ( 1) O 9 101. BD*( 1) C 10- H 15 0.80 0.96 0.025 27. LP ( 1) O 9 102. BD*( 1) C 10- H 16 0.78 0.96 0.024 27. LP ( 1) O 9 103. BD*( 1) C 11- H 12 0.53 0.95 0.020 27. LP ( 1) O 9 186. RY ( 1) C 7 1.80 1.32 0.043 27. LP ( 1) O 9 187. RY ( 2) C 7 0.54 1.98 0.029 27. LP ( 1) O 9 189. RY ( 4) C 7 0.93 2.65 0.044 27. LP ( 1) O 9 216. RY ( 1) C 10 0.90 1.42 0.032 27. LP ( 1) O 9 218. RY ( 3) C 10 0.86 1.33 0.030 28. LP ( 2) O 9 97. BD*( 2) C 7- O 8 52.43 0.33 0.118 28. LP ( 2) O 9 101. BD*( 1) C 10- H 15 4.28 0.78 0.052 28. LP ( 2) O 9 102. BD*( 1) C 10- H 16 4.38 0.78 0.052 28. LP ( 2) O 9 188. RY ( 3) C 7 1.57 2.36 0.054 28. LP ( 2) O 9 189. RY ( 4) C 7 0.63 2.47 0.035 28. LP ( 2) O 9 220. RY ( 5) C 10 0.93 2.09 0.039 29. LP ( 1) O 22 85. BD*( 1) N 2- C 3 1.53 0.98 0.035 29. LP ( 1) O 22 87. BD*( 1) C 3- N 4 1.32 0.93 0.031 29. LP ( 1) O 22 146. RY ( 1) C 3 11.58 1.37 0.112 30. LP ( 2) O 22 81. BD*( 1) C 1- N 2 0.61 0.58 0.017 30. LP ( 2) O 22 85. BD*( 1) N 2- C 3 26.68 0.68 0.121 30. LP ( 2) O 22 87. BD*( 1) C 3- N 4 26.69 0.64 0.116 30. LP ( 2) O 22 147. RY ( 2) C 3 2.86 1.43 0.057 30. LP ( 2) O 22 149. RY ( 4) C 3 1.11 2.26 0.045 30. LP ( 2) O 22 150. RY ( 5) C 3 1.21 1.89 0.043 30. LP ( 2) O 22 261. RY ( 7) O 22 0.74 2.42 0.038 31. LP ( 1) N 31 118. BD*( 2) C 27- C 28 20.89 0.32 0.073 31. LP ( 1) N 31 125. BD*( 1) O 32- O 33 930.70 0.07 0.226 31. LP ( 1) N 31 308. RY ( 3) C 28 1.61 1.35 0.042 31. LP ( 1) N 31 335. RY ( 9) N 31 1.71 1.29 0.042 31. LP ( 1) N 31 337. RY ( 1) O 32 5.77 1.31 0.078 31. LP ( 1) N 31 345. RY ( 9) O 32 0.57 2.37 0.033 31. LP ( 1) N 31 347. RY ( 1) O 33 5.79 1.31 0.078 31. LP ( 1) N 31 355. RY ( 9) O 33 0.58 2.36 0.033 32. LP ( 1) O 32 121. BD*( 1) C 28- N 31 3.34 0.94 0.050 32. LP ( 1) O 32 124. BD*( 1) N 31- O 33 1.72 1.08 0.038 32. LP ( 1) O 32 327. RY ( 1) N 31 3.86 1.80 0.074 32. LP ( 1) O 32 328. RY ( 2) N 31 0.81 2.11 0.037 32. LP ( 1) O 32 330. RY ( 4) N 31 1.06 2.84 0.049 32. LP ( 1) O 32 331. RY ( 5) N 31 0.53 3.13 0.037 33. LP ( 2) O 32 115. BD*( 1) C 26- C 27 0.56 0.85 0.019 33. LP ( 2) O 32 119. BD*( 1) C 27- H 34 0.52 0.76 0.018 33. LP ( 2) O 32 120. BD*( 1) C 28- C 29 0.77 0.84 0.023 33. LP ( 2) O 32 121. BD*( 1) C 28- N 31 12.94 0.57 0.076 33. LP ( 2) O 32 124. BD*( 1) N 31- O 33 20.15 0.71 0.107 33. LP ( 2) O 32 327. RY ( 1) N 31 0.74 1.43 0.029 33. LP ( 2) O 32 328. RY ( 2) N 31 2.11 1.74 0.054 33. LP ( 2) O 32 330. RY ( 4) N 31 1.36 2.47 0.052 33. LP ( 2) O 32 331. RY ( 5) N 31 0.75 2.76 0.041 34. LP ( 1) O 33 121. BD*( 1) C 28- N 31 3.35 0.94 0.050 34. LP ( 1) O 33 123. BD*( 1) N 31- O 32 1.71 1.08 0.038 34. LP ( 1) O 33 327. RY ( 1) N 31 3.85 1.80 0.074 34. LP ( 1) O 33 328. RY ( 2) N 31 0.83 2.11 0.037 34. LP ( 1) O 33 330. RY ( 4) N 31 1.17 2.84 0.052 35. LP ( 2) O 33 110. BD*( 1) C 24- C 29 0.57 0.85 0.020 35. LP ( 2) O 33 117. BD*( 1) C 27- C 28 0.76 0.84 0.023 35. LP ( 2) O 33 121. BD*( 1) C 28- N 31 13.01 0.57 0.077 35. LP ( 2) O 33 122. BD*( 1) C 29- H 30 0.55 0.76 0.018 35. LP ( 2) O 33 123. BD*( 1) N 31- O 32 20.28 0.71 0.107 35. LP ( 2) O 33 327. RY ( 1) N 31 0.75 1.43 0.029 35. LP ( 2) O 33 328. RY ( 2) N 31 2.14 1.74 0.054 35. LP ( 2) O 33 330. RY ( 4) N 31 1.20 2.47 0.049 35. LP ( 2) O 33 331. RY ( 5) N 31 0.89 2.76 0.044 36. BD ( 1) C 1- N 2 88. BD*( 1) C 3- O 22 2.30 1.29 0.049 36. BD ( 1) C 1- N 2 94. BD*( 1) C 6- C 7 1.47 1.03 0.035 36. BD ( 1) C 1- N 2 110. BD*( 1) C 24- C 29 1.15 1.23 0.034 36. BD ( 1) C 1- N 2 111. BD*( 2) C 24- C 29 0.82 0.68 0.021 36. BD ( 1) C 1- N 2 147. RY ( 2) C 3 0.87 1.86 0.036 36. BD ( 1) C 1- N 2 267. RY ( 2) C 24 0.68 1.84 0.032 37. BD ( 1) C 1- C 6 83. BD*( 1) C 1- C 24 0.76 0.94 0.024 37. BD ( 1) C 1- C 6 86. BD*( 1) N 2- H 23 2.25 1.00 0.042 37. BD ( 1) C 1- C 6 91. BD*( 2) N 4- C 5 0.75 0.57 0.018 37. BD ( 1) C 1- C 6 92. BD*( 1) C 5- C 6 0.71 0.91 0.023 37. BD ( 1) C 1- C 6 93. BD*( 1) C 5- C 18 1.89 0.95 0.038 37. BD ( 1) C 1- C 6 94. BD*( 1) C 6- C 7 0.61 0.91 0.021 37. BD ( 1) C 1- C 6 95. BD*( 1) C 6- H 17 0.66 0.97 0.022 37. BD ( 1) C 1- C 6 97. BD*( 2) C 7- O 8 1.69 0.54 0.027 37. BD ( 1) C 1- C 6 98. BD*( 1) C 7- O 9 1.90 0.92 0.037 37. BD ( 1) C 1- C 6 111. BD*( 2) C 24- C 29 2.86 0.56 0.036 37. BD ( 1) C 1- C 6 136. RY ( 1) N 2 0.76 1.52 0.030 37. BD ( 1) C 1- C 6 137. RY ( 2) N 2 0.61 2.08 0.032 37. BD ( 1) C 1- C 6 167. RY ( 2) C 5 0.72 1.52 0.030 37. BD ( 1) C 1- C 6 186. RY ( 1) C 7 0.98 1.35 0.032 37. BD ( 1) C 1- C 6 268. RY ( 3) C 24 1.26 1.35 0.037 38. BD ( 1) C 1- C 24 82. BD*( 1) C 1- C 6 0.84 0.89 0.024 38. BD ( 1) C 1- C 24 85. BD*( 1) N 2- C 3 2.28 1.02 0.043 38. BD ( 1) C 1- C 24 92. BD*( 1) C 5- C 6 1.59 0.92 0.034 38. BD ( 1) C 1- C 24 109. BD*( 1) C 24- C 25 1.43 1.11 0.036 38. BD ( 1) C 1- C 24 110. BD*( 1) C 24- C 29 1.34 1.12 0.035 38. BD ( 1) C 1- C 24 112. BD*( 1) C 25- C 26 1.76 1.12 0.040 38. BD ( 1) C 1- C 24 120. BD*( 1) C 28- C 29 1.79 1.12 0.040 38. BD ( 1) C 1- C 24 177. RY ( 2) C 6 0.72 1.63 0.031 38. BD ( 1) C 1- C 24 178. RY ( 3) C 6 0.57 1.46 0.026 38. BD ( 1) C 1- C 24 276. RY ( 1) C 25 1.21 1.81 0.042 38. BD ( 1) C 1- C 24 316. RY ( 1) C 29 0.93 1.76 0.036 38. BD ( 1) C 1- C 24 317. RY ( 2) C 29 1.03 1.41 0.034 39. BD ( 1) C 1- H 37 95. BD*( 1) C 6- H 17 2.56 0.91 0.043 39. BD ( 1) C 1- H 37 109. BD*( 1) C 24- C 25 3.38 1.04 0.053 39. BD ( 1) C 1- H 37 136. RY ( 1) N 2 0.91 1.46 0.033 39. BD ( 1) C 1- H 37 177. RY ( 2) C 6 0.81 1.56 0.032 40. BD ( 1) N 2- C 3 81. BD*( 1) C 1- N 2 0.68 1.07 0.024 40. BD ( 1) N 2- C 3 83. BD*( 1) C 1- C 24 1.01 1.11 0.030 40. BD ( 1) N 2- C 3 127. RY ( 2) C 1 1.21 1.61 0.039 41. BD ( 1) N 2- H 23 82. BD*( 1) C 1- C 6 1.98 0.94 0.039 41. BD ( 1) N 2- H 23 87. BD*( 1) C 3- N 4 4.34 1.02 0.059 41. BD ( 1) N 2- H 23 88. BD*( 1) C 3- O 22 0.78 1.23 0.028 41. BD ( 1) N 2- H 23 127. RY ( 2) C 1 0.52 1.50 0.025 41. BD ( 1) N 2- H 23 146. RY ( 1) C 3 0.70 1.46 0.028 42. BD ( 1) C 3- N 4 86. BD*( 1) N 2- H 23 1.88 1.11 0.041 42. BD ( 1) C 3- N 4 93. BD*( 1) C 5- C 18 4.41 1.06 0.061 42. BD ( 1) C 3- N 4 166. RY ( 1) C 5 1.33 1.53 0.040 42. BD ( 1) C 3- N 4 167. RY ( 2) C 5 0.72 1.64 0.031 42. BD ( 1) C 3- N 4 168. RY ( 3) C 5 1.71 1.93 0.051 42. BD ( 1) C 3- N 4 255. RY ( 1) O 22 0.83 1.90 0.035 43. BD ( 1) C 3- O 22 81. BD*( 1) C 1- N 2 1.42 1.23 0.037 43. BD ( 1) C 3- O 22 90. BD*( 1) N 4- C 5 0.97 1.50 0.034 44. BD ( 2) C 3- O 22 89. BD*( 2) C 3- O 22 1.09 0.39 0.018 44. BD ( 2) C 3- O 22 91. BD*( 2) N 4- C 5 5.11 0.38 0.040 45. BD ( 1) N 4- C 5 87. BD*( 1) C 3- N 4 0.57 1.18 0.023 45. BD ( 1) N 4- C 5 88. BD*( 1) C 3- O 22 1.69 1.39 0.043 45. BD ( 1) N 4- C 5 92. BD*( 1) C 5- C 6 0.77 1.13 0.026 45. BD ( 1) N 4- C 5 93. BD*( 1) C 5- C 18 1.06 1.17 0.031 45. BD ( 1) N 4- C 5 94. BD*( 1) C 6- C 7 0.51 1.13 0.021 45. BD ( 1) N 4- C 5 146. RY ( 1) C 3 0.95 1.61 0.035 45. BD ( 1) N 4- C 5 147. RY ( 2) C 3 0.52 1.97 0.028 45. BD ( 1) N 4- C 5 150. RY ( 5) C 3 0.72 2.43 0.037 46. BD ( 2) N 4- C 5 89. BD*( 2) C 3- O 22 20.80 0.37 0.078 46. BD ( 2) N 4- C 5 94. BD*( 1) C 6- C 7 0.80 0.69 0.021 46. BD ( 2) N 4- C 5 95. BD*( 1) C 6- H 17 1.90 0.75 0.034 46. BD ( 2) N 4- C 5 106. BD*( 1) C 18- H 19 1.70 0.76 0.032 46. BD ( 2) N 4- C 5 107. BD*( 1) C 18- H 20 2.25 0.76 0.037 46. BD ( 2) N 4- C 5 151. RY ( 6) C 3 0.86 2.34 0.040 46. BD ( 2) N 4- C 5 243. RY ( 2) C 18 0.53 1.52 0.025 47. BD ( 1) C 5- C 6 82. BD*( 1) C 1- C 6 0.50 0.90 0.019 47. BD ( 1) C 5- C 6 83. BD*( 1) C 1- C 24 2.03 0.96 0.039 47. BD ( 1) C 5- C 6 94. BD*( 1) C 6- C 7 0.64 0.93 0.022 47. BD ( 1) C 5- C 6 95. BD*( 1) C 6- H 17 0.58 0.99 0.021 47. BD ( 1) C 5- C 6 97. BD*( 2) C 7- O 8 3.51 0.56 0.040 47. BD ( 1) C 5- C 6 108. BD*( 1) C 18- H 21 0.91 1.03 0.027 47. BD ( 1) C 5- C 6 127. RY ( 2) C 1 0.82 1.45 0.031 47. BD ( 1) C 5- C 6 156. RY ( 1) N 4 1.17 1.52 0.038 47. BD ( 1) C 5- C 6 157. RY ( 2) N 4 0.58 1.80 0.029 47. BD ( 1) C 5- C 6 190. RY ( 5) C 7 0.62 1.52 0.027 47. BD ( 1) C 5- C 6 242. RY ( 1) C 18 0.73 1.35 0.028 48. BD ( 1) C 5- C 18 82. BD*( 1) C 1- C 6 1.11 0.90 0.028 48. BD ( 1) C 5- C 18 87. BD*( 1) C 3- N 4 4.14 0.98 0.057 48. BD ( 1) C 5- C 18 90. BD*( 1) N 4- C 5 1.13 1.18 0.033 48. BD ( 1) C 5- C 18 108. BD*( 1) C 18- H 21 0.50 1.03 0.020 48. BD ( 1) C 5- C 18 156. RY ( 1) N 4 1.56 1.51 0.043 48. BD ( 1) C 5- C 18 176. RY ( 1) C 6 0.87 1.51 0.032 49. BD ( 1) C 6- C 7 81. BD*( 1) C 1- N 2 2.09 0.94 0.040 49. BD ( 1) C 6- C 7 90. BD*( 1) N 4- C 5 2.07 1.21 0.045 49. BD ( 1) C 6- C 7 91. BD*( 2) N 4- C 5 0.87 0.61 0.021 49. BD ( 1) C 6- C 7 92. BD*( 1) C 5- C 6 0.57 0.95 0.021 49. BD ( 1) C 6- C 7 95. BD*( 1) C 6- H 17 0.51 1.01 0.020 49. BD ( 1) C 6- C 7 99. BD*( 1) O 9- C 10 3.11 0.83 0.045 49. BD ( 1) C 6- C 7 126. RY ( 1) C 1 1.42 1.74 0.044 49. BD ( 1) C 6- C 7 168. RY ( 3) C 5 0.77 1.85 0.034 49. BD ( 1) C 6- C 7 196. RY ( 1) O 8 1.10 1.82 0.040 49. BD ( 1) C 6- C 7 206. RY ( 1) O 9 0.63 1.77 0.030 49. BD ( 1) C 6- C 7 216. RY ( 1) C 10 0.69 1.50 0.029 50. BD ( 1) C 6- H 17 84. BD*( 1) C 1- H 37 2.18 0.94 0.040 50. BD ( 1) C 6- H 17 91. BD*( 2) N 4- C 5 5.66 0.52 0.049 50. BD ( 1) C 6- H 17 96. BD*( 1) C 7- O 8 3.67 1.08 0.056 50. BD ( 1) C 6- H 17 97. BD*( 2) C 7- O 8 1.00 0.49 0.020 50. BD ( 1) C 6- H 17 98. BD*( 1) C 7- O 9 0.95 0.87 0.026 51. BD ( 1) C 7- O 8 94. BD*( 1) C 6- C 7 0.72 1.29 0.027 51. BD ( 1) C 7- O 8 176. RY ( 1) C 6 0.64 1.87 0.031 52. BD ( 2) C 7- O 8 92. BD*( 1) C 5- C 6 1.46 0.76 0.030 52. BD ( 2) C 7- O 8 97. BD*( 2) C 7- O 8 0.87 0.39 0.016 53. BD ( 1) C 7- O 9 82. BD*( 1) C 1- C 6 0.68 1.17 0.025 53. BD ( 1) C 7- O 9 100. BD*( 1) C 10- C 11 0.83 1.22 0.028 53. BD ( 1) C 7- O 9 176. RY ( 1) C 6 0.75 1.78 0.033 53. BD ( 1) C 7- O 9 226. RY ( 1) C 11 0.51 1.57 0.025 54. BD ( 1) O 9- C 10 94. BD*( 1) C 6- C 7 2.79 1.09 0.049 54. BD ( 1) O 9- C 10 103. BD*( 1) C 11- H 12 1.19 1.17 0.033 54. BD ( 1) O 9- C 10 186. RY ( 1) C 7 1.06 1.53 0.036 54. BD ( 1) O 9- C 10 192. RY ( 7) C 7 0.64 2.15 0.033 54. BD ( 1) O 9- C 10 226. RY ( 1) C 11 0.61 1.46 0.027 55. BD ( 1) C 10- C 11 98. BD*( 1) C 7- O 9 1.65 0.92 0.035 55. BD ( 1) C 10- C 11 206. RY ( 1) O 9 0.88 1.73 0.035 56. BD ( 1) C 10- H 15 104. BD*( 1) C 11- H 13 2.53 0.95 0.044 56. BD ( 1) C 10- H 15 207. RY ( 2) O 9 0.58 1.60 0.027 56. BD ( 1) C 10- H 15 227. RY ( 2) C 11 0.64 1.41 0.027 57. BD ( 1) C 10- H 16 105. BD*( 1) C 11- H 14 2.52 0.95 0.044 57. BD ( 1) C 10- H 16 207. RY ( 2) O 9 0.59 1.60 0.027 57. BD ( 1) C 10- H 16 227. RY ( 2) C 11 0.64 1.41 0.027 58. BD ( 1) C 11- H 12 99. BD*( 1) O 9- C 10 4.70 0.72 0.052 59. BD ( 1) C 11- H 13 99. BD*( 1) O 9- C 10 0.67 0.72 0.020 59. BD ( 1) C 11- H 13 101. BD*( 1) C 10- H 15 2.49 0.93 0.043 60. BD ( 1) C 11- H 14 99. BD*( 1) O 9- C 10 0.68 0.72 0.020 60. BD ( 1) C 11- H 14 102. BD*( 1) C 10- H 16 2.52 0.92 0.043 61. BD ( 1) C 18- H 19 90. BD*( 1) N 4- C 5 1.86 1.10 0.040 61. BD ( 1) C 18- H 19 91. BD*( 2) N 4- C 5 4.04 0.51 0.040 62. BD ( 1) C 18- H 20 90. BD*( 1) N 4- C 5 0.97 1.10 0.029 62. BD ( 1) C 18- H 20 91. BD*( 2) N 4- C 5 5.64 0.51 0.048 62. BD ( 1) C 18- H 20 167. RY ( 2) C 5 0.77 1.46 0.030 63. BD ( 1) C 18- H 21 90. BD*( 1) N 4- C 5 0.78 1.10 0.026 63. BD ( 1) C 18- H 21 92. BD*( 1) C 5- C 6 4.08 0.84 0.052 64. BD ( 1) C 24- C 25 83. BD*( 1) C 1- C 24 1.30 1.00 0.032 64. BD ( 1) C 24- C 25 110. BD*( 1) C 24- C 29 2.34 1.17 0.047 64. BD ( 1) C 24- C 25 112. BD*( 1) C 25- C 26 1.69 1.17 0.040 64. BD ( 1) C 24- C 25 114. BD*( 1) C 25- H 36 1.08 1.07 0.030 64. BD ( 1) C 24- C 25 116. BD*( 1) C 26- H 35 1.68 1.07 0.038 64. BD ( 1) C 24- C 25 122. BD*( 1) C 29- H 30 1.80 1.08 0.039 64. BD ( 1) C 24- C 25 126. RY ( 1) C 1 1.37 1.76 0.044 64. BD ( 1) C 24- C 25 286. RY ( 1) C 26 1.00 1.87 0.039 64. BD ( 1) C 24- C 25 287. RY ( 2) C 26 0.96 1.31 0.032 64. BD ( 1) C 24- C 25 317. RY ( 2) C 29 0.51 1.46 0.024 65. BD ( 1) C 24- C 29 81. BD*( 1) C 1- N 2 0.84 0.96 0.025 65. BD ( 1) C 24- C 29 83. BD*( 1) C 1- C 24 1.19 1.00 0.031 65. BD ( 1) C 24- C 29 109. BD*( 1) C 24- C 25 2.37 1.16 0.047 65. BD ( 1) C 24- C 29 114. BD*( 1) C 25- H 36 1.74 1.07 0.039 65. BD ( 1) C 24- C 29 120. BD*( 1) C 28- C 29 1.94 1.17 0.042 65. BD ( 1) C 24- C 29 121. BD*( 1) C 28- N 31 3.79 0.89 0.052 65. BD ( 1) C 24- C 29 122. BD*( 1) C 29- H 30 1.42 1.08 0.035 65. BD ( 1) C 24- C 29 126. RY ( 1) C 1 1.38 1.76 0.044 65. BD ( 1) C 24- C 29 276. RY ( 1) C 25 0.58 1.86 0.029 65. BD ( 1) C 24- C 29 306. RY ( 1) C 28 1.17 1.73 0.040 65. BD ( 1) C 24- C 29 307. RY ( 2) C 28 1.32 1.80 0.043 66. BD ( 2) C 24- C 29 81. BD*( 1) C 1- N 2 2.58 0.62 0.036 66. BD ( 2) C 24- C 29 82. BD*( 1) C 1- C 6 4.23 0.60 0.045 66. BD ( 2) C 24- C 29 113. BD*( 2) C 25- C 26 21.26 0.28 0.069 66. BD ( 2) C 24- C 29 118. BD*( 2) C 27- C 28 20.18 0.28 0.067 66. BD ( 2) C 24- C 29 278. RY ( 3) C 25 0.75 2.11 0.035 66. BD ( 2) C 24- C 29 279. RY ( 4) C 25 0.88 1.00 0.026 66. BD ( 2) C 24- C 29 312. RY ( 7) C 28 0.56 1.89 0.029 67. BD ( 1) C 25- C 26 83. BD*( 1) C 1- C 24 2.82 1.00 0.047 67. BD ( 1) C 25- C 26 109. BD*( 1) C 24- C 25 1.85 1.16 0.041 67. BD ( 1) C 25- C 26 114. BD*( 1) C 25- H 36 1.12 1.07 0.031 67. BD ( 1) C 25- C 26 115. BD*( 1) C 26- C 27 1.52 1.17 0.038 67. BD ( 1) C 25- C 26 116. BD*( 1) C 26- H 35 1.04 1.07 0.030 67. BD ( 1) C 25- C 26 119. BD*( 1) C 27- H 34 1.90 1.08 0.040 67. BD ( 1) C 25- C 26 266. RY ( 1) C 24 2.25 1.91 0.058 67. BD ( 1) C 25- C 26 297. RY ( 2) C 27 1.60 1.43 0.043 68. BD ( 2) C 25- C 26 111. BD*( 2) C 24- C 29 19.37 0.28 0.066 68. BD ( 2) C 25- C 26 118. BD*( 2) C 27- C 28 23.04 0.28 0.071 68. BD ( 2) C 25- C 26 289. RY ( 4) C 26 0.62 1.11 0.023 68. BD ( 2) C 25- C 26 299. RY ( 4) C 27 1.50 1.68 0.045 69. BD ( 1) C 25- H 36 109. BD*( 1) C 24- C 25 0.59 1.06 0.022 69. BD ( 1) C 25- H 36 110. BD*( 1) C 24- C 29 3.65 1.07 0.056 69. BD ( 1) C 25- H 36 112. BD*( 1) C 25- C 26 0.51 1.07 0.021 69. BD ( 1) C 25- H 36 115. BD*( 1) C 26- C 27 3.11 1.07 0.051 69. BD ( 1) C 25- H 36 266. RY ( 1) C 24 1.10 1.80 0.040 69. BD ( 1) C 25- H 36 286. RY ( 1) C 26 0.96 1.76 0.037 70. BD ( 1) C 26- C 27 112. BD*( 1) C 25- C 26 1.53 1.17 0.038 70. BD ( 1) C 26- C 27 114. BD*( 1) C 25- H 36 1.82 1.07 0.039 70. BD ( 1) C 26- C 27 116. BD*( 1) C 26- H 35 0.96 1.07 0.029 70. BD ( 1) C 26- C 27 117. BD*( 1) C 27- C 28 1.72 1.16 0.040 70. BD ( 1) C 26- C 27 119. BD*( 1) C 27- H 34 1.26 1.08 0.033 70. BD ( 1) C 26- C 27 121. BD*( 1) C 28- N 31 4.14 0.89 0.054 70. BD ( 1) C 26- C 27 276. RY ( 1) C 25 0.75 1.86 0.033 70. BD ( 1) C 26- C 27 277. RY ( 2) C 25 1.06 1.39 0.034 70. BD ( 1) C 26- C 27 306. RY ( 1) C 28 0.95 1.73 0.036 70. BD ( 1) C 26- C 27 307. RY ( 2) C 28 1.39 1.80 0.045 71. BD ( 1) C 26- H 35 109. BD*( 1) C 24- C 25 3.31 1.06 0.053 71. BD ( 1) C 26- H 35 117. BD*( 1) C 27- C 28 3.14 1.06 0.051 71. BD ( 1) C 26- H 35 276. RY ( 1) C 25 0.80 1.76 0.034 71. BD ( 1) C 26- H 35 296. RY ( 1) C 27 0.58 1.66 0.028 71. BD ( 1) C 26- H 35 297. RY ( 2) C 27 0.58 1.33 0.025 72. BD ( 1) C 27- C 28 115. BD*( 1) C 26- C 27 1.43 1.19 0.037 72. BD ( 1) C 27- C 28 116. BD*( 1) C 26- H 35 1.89 1.09 0.040 72. BD ( 1) C 27- C 28 119. BD*( 1) C 27- H 34 1.25 1.10 0.033 72. BD ( 1) C 27- C 28 120. BD*( 1) C 28- C 29 2.92 1.18 0.052 72. BD ( 1) C 27- C 28 122. BD*( 1) C 29- H 30 1.54 1.10 0.037 72. BD ( 1) C 27- C 28 124. BD*( 1) N 31- O 33 1.87 1.05 0.039 72. BD ( 1) C 27- C 28 286. RY ( 1) C 26 1.03 1.89 0.039 72. BD ( 1) C 27- C 28 287. RY ( 2) C 26 0.97 1.33 0.032 72. BD ( 1) C 27- C 28 316. RY ( 1) C 29 0.75 1.82 0.033 72. BD ( 1) C 27- C 28 327. RY ( 1) N 31 1.18 1.77 0.041 73. BD ( 2) C 27- C 28 111. BD*( 2) C 24- C 29 21.60 0.29 0.071 73. BD ( 2) C 27- C 28 113. BD*( 2) C 25- C 26 17.66 0.29 0.064 73. BD ( 2) C 27- C 28 125. BD*( 1) O 32- O 33 2.32 0.03 0.008 73. BD ( 2) C 27- C 28 289. RY ( 4) C 26 1.82 1.12 0.040 73. BD ( 2) C 27- C 28 299. RY ( 4) C 27 0.52 1.69 0.026 73. BD ( 2) C 27- C 28 318. RY ( 3) C 29 2.21 1.00 0.042 73. BD ( 2) C 27- C 28 332. RY ( 6) N 31 0.98 1.88 0.038 74. BD ( 1) C 27- H 34 112. BD*( 1) C 25- C 26 3.01 1.07 0.051 74. BD ( 1) C 27- H 34 115. BD*( 1) C 26- C 27 0.64 1.07 0.023 74. BD ( 1) C 27- H 34 117. BD*( 1) C 27- C 28 0.56 1.06 0.022 74. BD ( 1) C 27- H 34 120. BD*( 1) C 28- C 29 3.85 1.06 0.057 74. BD ( 1) C 27- H 34 121. BD*( 1) C 28- N 31 1.23 0.79 0.028 74. BD ( 1) C 27- H 34 286. RY ( 1) C 26 0.89 1.77 0.035 74. BD ( 1) C 27- H 34 307. RY ( 2) C 28 1.32 1.69 0.042 75. BD ( 1) C 28- C 29 83. BD*( 1) C 1- C 24 2.89 1.02 0.048 75. BD ( 1) C 28- C 29 110. BD*( 1) C 24- C 29 1.78 1.19 0.041 75. BD ( 1) C 28- C 29 117. BD*( 1) C 27- C 28 2.94 1.18 0.053 75. BD ( 1) C 28- C 29 119. BD*( 1) C 27- H 34 1.53 1.10 0.037 75. BD ( 1) C 28- C 29 122. BD*( 1) C 29- H 30 1.36 1.10 0.035 75. BD ( 1) C 28- C 29 123. BD*( 1) N 31- O 32 1.85 1.04 0.039 75. BD ( 1) C 28- C 29 266. RY ( 1) C 24 0.59 1.92 0.030 75. BD ( 1) C 28- C 29 267. RY ( 2) C 24 2.13 1.80 0.055 75. BD ( 1) C 28- C 29 296. RY ( 1) C 27 0.79 1.78 0.033 75. BD ( 1) C 28- C 29 327. RY ( 1) N 31 1.21 1.77 0.041 76. BD ( 1) C 28- N 31 110. BD*( 1) C 24- C 29 1.37 1.30 0.038 76. BD ( 1) C 28- N 31 115. BD*( 1) C 26- C 27 1.27 1.30 0.036 76. BD ( 1) C 28- N 31 296. RY ( 1) C 27 0.94 1.89 0.038 76. BD ( 1) C 28- N 31 316. RY ( 1) C 29 0.95 1.93 0.038 76. BD ( 1) C 28- N 31 338. RY ( 2) O 32 1.58 1.83 0.048 76. BD ( 1) C 28- N 31 348. RY ( 2) O 33 1.55 1.84 0.048 77. BD ( 1) C 29- H 30 109. BD*( 1) C 24- C 25 3.52 1.05 0.054 77. BD ( 1) C 29- H 30 110. BD*( 1) C 24- C 29 0.81 1.06 0.026 77. BD ( 1) C 29- H 30 117. BD*( 1) C 27- C 28 3.79 1.06 0.056 77. BD ( 1) C 29- H 30 120. BD*( 1) C 28- C 29 0.64 1.06 0.023 77. BD ( 1) C 29- H 30 121. BD*( 1) C 28- N 31 1.23 0.78 0.028 77. BD ( 1) C 29- H 30 266. RY ( 1) C 24 0.99 1.80 0.038 77. BD ( 1) C 29- H 30 307. RY ( 2) C 28 1.26 1.69 0.041 78. BD ( 1) N 31- O 32 120. BD*( 1) C 28- C 29 0.62 1.52 0.027 78. BD ( 1) N 31- O 32 306. RY ( 1) C 28 1.87 2.08 0.056 79. BD ( 1) N 31- O 33 117. BD*( 1) C 27- C 28 0.60 1.52 0.027 79. BD ( 1) N 31- O 33 306. RY ( 1) C 28 1.85 2.08 0.055 80. BD ( 1) O 32- O 33 329. RY ( 3) N 31 7.80 2.31 0.120 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C14H15N3O5) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.26690 2. CR ( 1) N 2 2.00000 -14.37248 3. CR ( 1) C 3 2.00000 -10.31573 4. CR ( 1) N 4 2.00000 -14.34541 5. CR ( 1) C 5 2.00000 -10.27804 6. CR ( 1) C 6 1.99999 -10.24239 7. CR ( 1) C 7 2.00000 -10.34273 8. CR ( 1) O 8 2.00000 -19.16272 9. CR ( 1) O 9 2.00000 -19.21834 10. CR ( 1) C 10 1.99999 -10.26449 11. CR ( 1) C 11 1.99999 -10.20337 12. CR ( 1) C 18 1.99999 -10.20544 13. CR ( 1) O 22 2.00000 -19.11990 14. CR ( 1) C 24 2.00000 -10.23640 15. CR ( 1) C 25 2.00000 -10.22976 16. CR ( 1) C 26 2.00000 -10.22825 17. CR ( 1) C 27 2.00000 -10.23097 18. CR ( 1) C 28 2.00000 -10.26443 19. CR ( 1) C 29 2.00000 -10.23021 20. CR ( 1) N 31 2.00000 -14.57949 21. CR ( 1) O 32 2.00000 -19.18809 22. CR ( 1) O 33 2.00000 -19.18825 23. LP ( 1) N 2 1.75478 -0.27545 89(v),84(v),83(v),82(v) 148(v),128(v),151(v) 24. LP ( 1) N 4 1.89585 -0.30766 92(v),85(v),166(v),93(v) 88(v),147(v),168(v),149(v) 108(r) 25. LP ( 1) O 8 1.97472 -0.56941 186(v),94(v),98(v) 26. LP ( 2) O 8 1.84547 -0.28119 98(v),94(v),187(v),189(v) 188(v),100(r),200(g) 27. LP ( 1) O 9 1.96366 -0.52120 96(v),186(v),100(v),189(v) 216(v),218(v),94(v),101(v) 102(v),187(v),103(r) 28. LP ( 2) O 9 1.77541 -0.34421 97(v),102(v),101(v),188(v) 220(v),189(v) 29. LP ( 1) O 22 1.97810 -0.53400 146(v),85(v),87(v) 30. LP ( 2) O 22 1.85290 -0.23714 87(v),85(v),147(v),150(v) 149(v),261(g),81(r) 31. LP ( 1) N 31 1.17177 -0.32341 125(v),118(v),347(v),337(v) 335(g),308(v),355(v),345(v) 32. LP ( 1) O 32 1.98152 -0.66823 327(v),121(v),124(v),330(v) 328(v),331(v) 33. LP ( 2) O 32 1.89772 -0.29718 124(v),121(v),328(v),330(v) 120(r),331(v),327(v),115(r) 119(r) 34. LP ( 1) O 33 1.98145 -0.66752 327(v),121(v),123(v),330(v) 328(v) 35. LP ( 2) O 33 1.89707 -0.29685 123(v),121(v),328(v),330(v) 331(v),117(r),327(v),110(r) 122(r) 36. BD ( 1) C 1- N 2 1.98201 -0.67491 88(v),94(v),110(v),147(v) 111(v),267(v) 37. BD ( 1) C 1- C 6 1.95530 -0.55534 111(v),86(v),98(v),93(v) 97(v),268(v),186(v),83(g) 136(v),91(v),167(v),92(g) 95(g),94(g),137(v) 38. BD ( 1) C 1- C 24 1.97186 -0.56989 85(v),120(v),112(v),92(v) 109(g),110(g),276(v),317(v) 316(v),82(g),177(v),178(v) 39. BD ( 1) C 1- H 37 1.97482 -0.50101 109(v),95(v),136(v),177(v) 40. BD ( 1) N 2- C 3 1.99122 -0.72735 127(v),83(v),81(g) 41. BD ( 1) N 2- H 23 1.98063 -0.61969 87(v),82(v),88(v),146(v) 127(v) 42. BD ( 1) C 3- N 4 1.97887 -0.67135 93(v),86(v),168(v),166(v) 255(v),167(v) 43. BD ( 1) C 3- O 22 1.99504 -0.89149 81(v),90(v) 44. BD ( 2) C 3- O 22 1.97527 -0.36846 91(v),89(g) 45. BD ( 1) N 4- C 5 1.98819 -0.77754 88(v),93(g),146(v),92(g) 150(v),87(g),147(v),94(v) 46. BD ( 2) N 4- C 5 1.90795 -0.34086 89(v),107(v),95(v),106(v) 151(v),94(v),243(v) 47. BD ( 1) C 5- C 6 1.96607 -0.57591 97(v),83(v),156(v),108(v) 127(v),242(v),94(g),190(v) 95(g),157(v),82(g) 48. BD ( 1) C 5- C 18 1.98288 -0.57530 87(v),156(v),90(g),82(v) 176(v),108(g) 49. BD ( 1) C 6- C 7 1.97070 -0.59928 99(v),81(v),90(v),126(v) 196(v),91(v),168(v),216(r) 206(v),92(g),95(g) 50. BD ( 1) C 6- H 17 1.95650 -0.50705 91(v),96(v),84(v),97(v) 98(v) 51. BD ( 1) C 7- O 8 1.99681 -0.94223 94(g),176(v) 52. BD ( 2) C 7- O 8 1.98953 -0.40543 92(v),97(g) 53. BD ( 1) C 7- O 9 1.99264 -0.84702 100(v),176(v),82(v),226(r) 54. BD ( 1) O 9- C 10 1.98760 -0.73473 94(v),103(v),186(v),192(v) 226(v) 55. BD ( 1) C 10- C 11 1.99216 -0.56341 98(v),206(v) 56. BD ( 1) C 10- H 15 1.98748 -0.51057 104(v),227(v),207(v) 57. BD ( 1) C 10- H 16 1.98772 -0.51133 105(v),227(v),207(v) 58. BD ( 1) C 11- H 12 1.98228 -0.48960 99(v) 59. BD ( 1) C 11- H 13 1.98956 -0.48858 101(v),99(v) 60. BD ( 1) C 11- H 14 1.98946 -0.48816 102(v),99(v) 61. BD ( 1) C 18- H 19 1.97323 -0.49320 91(v),90(v) 62. BD ( 1) C 18- H 20 1.96977 -0.49232 91(v),90(v),167(v) 63. BD ( 1) C 18- H 21 1.98760 -0.48670 92(v),90(v) 64. BD ( 1) C 24- C 25 1.97649 -0.61747 110(g),122(v),112(g),116(v) 126(v),83(g),114(g),286(v) 287(v),317(v) 65. BD ( 1) C 24- C 29 1.97167 -0.61934 121(v),109(g),120(g),114(v) 122(g),126(v),307(v),83(g) 306(v),81(v),276(v) 66. BD ( 2) C 24- C 29 1.64411 -0.27932 113(v),118(v),82(v),81(v) 279(v),278(v),312(v) 67. BD ( 1) C 25- C 26 1.98077 -0.61838 83(v),266(v),119(v),109(g) 297(v),115(g),114(g),116(g) 68. BD ( 2) C 25- C 26 1.63949 -0.27790 118(v),111(v),299(v),289(g) 69. BD ( 1) C 25- H 36 1.98181 -0.51486 110(v),115(v),266(v),286(v) 109(g),112(g) 70. BD ( 1) C 26- C 27 1.97701 -0.61959 121(v),114(v),117(g),112(g) 307(v),119(g),277(v),116(g) 306(v),276(v) 71. BD ( 1) C 26- H 35 1.98269 -0.51511 109(v),117(v),276(v),297(v) 296(v) 72. BD ( 1) C 27- C 28 1.97741 -0.63565 120(g),116(v),124(v),122(v) 115(g),119(g),327(v),286(v) 287(v),316(v) 73. BD ( 2) C 27- C 28 1.64476 -0.28829 111(v),113(v),125(r),318(v) 289(v),332(v),299(g) 74. BD ( 1) C 27- H 34 1.97947 -0.51548 120(v),112(v),307(v),121(v) 286(v),115(g),117(g) 75. BD ( 1) C 28- C 29 1.97602 -0.63452 117(g),83(v),267(v),123(v) 110(g),119(v),122(g),327(v) 296(v),266(v) 76. BD ( 1) C 28- N 31 1.99002 -0.74376 338(v),348(v),110(v),115(v) 316(v),296(v) 77. BD ( 1) C 29- H 30 1.97790 -0.51125 117(v),109(v),307(v),121(v) 266(v),110(g),120(g) 78. BD ( 1) N 31- O 32 1.99565 -0.97483 306(v),120(v) 79. BD ( 1) N 31- O 33 1.99568 -0.97573 306(v),117(v) 80. BD ( 1) O 32- O 33 1.99202 -0.30952 329(v) ------ non-Lewis ---------------------------------- 81. BD*( 1) C 1- N 2 0.02850 0.33952 82. BD*( 1) C 1- C 6 0.02888 0.32474 83. BD*( 1) C 1- C 24 0.02915 0.38090 84. BD*( 1) C 1- H 37 0.03207 0.42830 85. BD*( 1) N 2- C 3 0.08588 0.44703 86. BD*( 1) N 2- H 23 0.01694 0.44348 87. BD*( 1) C 3- N 4 0.08174 0.39987 88. BD*( 1) C 3- O 22 0.01886 0.61365 89. BD*( 2) C 3- O 22 0.28283 0.02415 90. BD*( 1) N 4- C 5 0.01655 0.60956 91. BD*( 2) N 4- C 5 0.09354 0.01559 92. BD*( 1) C 5- C 6 0.05845 0.34996 93. BD*( 1) C 5- C 18 0.02632 0.39210 94. BD*( 1) C 6- C 7 0.06639 0.35042 95. BD*( 1) C 6- H 17 0.01874 0.41267 96. BD*( 1) C 7- O 8 0.02253 0.57532 97. BD*( 2) C 7- O 8 0.23371 -0.01365 98. BD*( 1) C 7- O 9 0.09973 0.36156 99. BD*( 1) O 9- C 10 0.03317 0.22919 100. BD*( 1) C 10- C 11 0.00751 0.37698 101. BD*( 1) C 10- H 15 0.01870 0.43825 102. BD*( 1) C 10- H 16 0.01893 0.43497 103. BD*( 1) C 11- H 12 0.00401 0.43250 104. BD*( 1) C 11- H 13 0.00739 0.43524 105. BD*( 1) C 11- H 14 0.00732 0.43648 106. BD*( 1) C 18- H 19 0.00730 0.42287 107. BD*( 1) C 18- H 20 0.00759 0.42353 108. BD*( 1) C 18- H 21 0.00540 0.45372 109. BD*( 1) C 24- C 25 0.02272 0.54071 110. BD*( 1) C 24- C 29 0.01974 0.55315 111. BD*( 2) C 24- C 29 0.31806 0.00515 112. BD*( 1) C 25- C 26 0.01354 0.55153 113. BD*( 2) C 25- C 26 0.30836 0.00355 114. BD*( 1) C 25- H 36 0.01374 0.45126 115. BD*( 1) C 26- C 27 0.01434 0.55337 116. BD*( 1) C 26- H 35 0.01182 0.45381 117. BD*( 1) C 27- C 28 0.02085 0.54383 118. BD*( 2) C 27- C 28 0.37274 -0.00206 119. BD*( 1) C 27- H 34 0.01382 0.46283 120. BD*( 1) C 28- C 29 0.01981 0.54685 121. BD*( 1) C 28- N 31 0.10529 0.27023 122. BD*( 1) C 29- H 30 0.01522 0.46353 123. BD*( 1) N 31- O 32 0.05721 0.40846 124. BD*( 1) N 31- O 33 0.05690 0.40994 125. BD*( 1) O 32- O 33 0.88959 -0.25471 126. RY ( 1) C 1 0.00648 1.14265 127. RY ( 2) C 1 0.00355 0.87849 128. RY ( 3) C 1 0.00174 1.30729 129. RY ( 4) C 1 0.00119 1.28177 130. RY ( 5) C 1 0.00059 2.12689 131. RY ( 6) C 1 0.00035 1.90907 132. RY ( 7) C 1 0.00031 1.93773 133. RY ( 8) C 1 0.00013 2.49201 134. RY ( 9) C 1 0.00007 2.18075 135. RY (10) C 1 0.00002 4.03116 136. RY ( 1) N 2 0.00382 0.96217 137. RY ( 2) N 2 0.00185 1.52263 138. RY ( 3) N 2 0.00130 1.32477 139. RY ( 4) N 2 0.00063 1.49740 140. RY ( 5) N 2 0.00023 2.07240 141. RY ( 6) N 2 0.00020 2.06621 142. RY ( 7) N 2 0.00007 2.20411 143. RY ( 8) N 2 0.00004 3.24469 144. RY ( 9) N 2 0.00003 2.23267 145. RY (10) N 2 0.00002 2.31980 146. RY ( 1) C 3 0.01621 0.83647 147. RY ( 2) C 3 0.01247 1.18899 148. RY ( 3) C 3 0.00397 1.96085 149. RY ( 4) C 3 0.00273 2.02250 150. RY ( 5) C 3 0.00202 1.65357 151. RY ( 6) C 3 0.00109 1.99447 152. RY ( 7) C 3 0.00045 1.79633 153. RY ( 8) C 3 0.00020 1.37932 154. RY ( 9) C 3 0.00009 3.08325 155. RY (10) C 3 0.00001 2.32429 156. RY ( 1) N 4 0.00452 0.93969 157. RY ( 2) N 4 0.00145 1.22205 158. RY ( 3) N 4 0.00112 1.88692 159. RY ( 4) N 4 0.00040 1.27414 160. RY ( 5) N 4 0.00011 1.61010 161. RY ( 6) N 4 0.00005 2.14874 162. RY ( 7) N 4 0.00004 1.95642 163. RY ( 8) N 4 0.00003 2.06769 164. RY ( 9) N 4 0.00001 2.55870 165. RY (10) N 4 0.00001 3.80543 166. RY ( 1) C 5 0.00894 0.86357 167. RY ( 2) C 5 0.00346 0.96452 168. RY ( 3) C 5 0.00304 1.25449 169. RY ( 4) C 5 0.00117 1.83853 170. RY ( 5) C 5 0.00061 1.58351 171. RY ( 6) C 5 0.00037 1.90068 172. RY ( 7) C 5 0.00027 2.04963 173. RY ( 8) C 5 0.00014 1.87440 174. RY ( 9) C 5 0.00002 3.91588 175. RY (10) C 5 0.00001 2.28672 176. RY ( 1) C 6 0.00478 0.93076 177. RY ( 2) C 6 0.00384 1.05674 178. RY ( 3) C 6 0.00169 0.88919 179. RY ( 4) C 6 0.00062 1.74597 180. RY ( 5) C 6 0.00032 2.05756 181. RY ( 6) C 6 0.00028 2.08975 182. RY ( 7) C 6 0.00018 2.20575 183. RY ( 8) C 6 0.00017 1.98207 184. RY ( 9) C 6 0.00012 2.14877 185. RY (10) C 6 0.00003 4.25733 186. RY ( 1) C 7 0.02242 0.79544 187. RY ( 2) C 7 0.00727 1.45673 188. RY ( 3) C 7 0.00368 2.01515 189. RY ( 4) C 7 0.00350 2.12635 190. RY ( 5) C 7 0.00237 0.94247 191. RY ( 6) C 7 0.00105 2.21367 192. RY ( 7) C 7 0.00096 1.41575 193. RY ( 8) C 7 0.00040 3.73030 194. RY ( 9) C 7 0.00023 1.87460 195. RY (10) C 7 0.00003 2.30493 196. RY ( 1) O 8 0.00171 1.22300 197. RY ( 2) O 8 0.00063 1.06410 198. RY ( 3) O 8 0.00013 2.34259 199. RY ( 4) O 8 0.00010 1.13383 200. RY ( 5) O 8 0.00004 2.15507 201. RY ( 6) O 8 0.00003 2.99844 202. RY ( 7) O 8 0.00001 1.81025 203. RY ( 8) O 8 0.00001 2.20220 204. RY ( 9) O 8 0.00000 2.45618 205. RY (10) O 8 0.00000 2.33206 206. RY ( 1) O 9 0.00281 1.17047 207. RY ( 2) O 9 0.00189 1.08555 208. RY ( 3) O 9 0.00090 1.89622 209. RY ( 4) O 9 0.00039 2.03693 210. RY ( 5) O 9 0.00010 1.94218 211. RY ( 6) O 9 0.00004 2.29328 212. RY ( 7) O 9 0.00003 2.47040 213. RY ( 8) O 9 0.00002 3.37183 214. RY ( 9) O 9 0.00001 1.94651 215. RY (10) O 9 0.00001 1.94110 216. RY ( 1) C 10 0.00383 0.90126 217. RY ( 2) C 10 0.00178 1.24698 218. RY ( 3) C 10 0.00167 0.81236 219. RY ( 4) C 10 0.00086 1.58449 220. RY ( 5) C 10 0.00073 1.74618 221. RY ( 6) C 10 0.00038 2.00098 222. RY ( 7) C 10 0.00008 2.01694 223. RY ( 8) C 10 0.00004 1.68925 224. RY ( 9) C 10 0.00001 3.13823 225. RY (10) C 10 0.00000 2.70944 226. RY ( 1) C 11 0.00200 0.72235 227. RY ( 2) C 11 0.00146 0.89490 228. RY ( 3) C 11 0.00020 0.85362 229. RY ( 4) C 11 0.00016 1.47168 230. RY ( 5) C 11 0.00007 2.03830 231. RY ( 6) C 11 0.00001 1.92456 232. RY ( 7) C 11 0.00000 2.01119 233. RY ( 8) C 11 0.00000 1.81441 234. RY ( 9) C 11 0.00000 3.38385 235. RY (10) C 11 0.00000 2.15676 236. RY ( 1) H 12 0.00060 0.63639 237. RY ( 1) H 13 0.00117 0.63692 238. RY ( 1) H 14 0.00115 0.63608 239. RY ( 1) H 15 0.00189 0.62540 240. RY ( 1) H 16 0.00186 0.62434 241. RY ( 1) H 17 0.00204 0.65400 242. RY ( 1) C 18 0.00234 0.77885 243. RY ( 2) C 18 0.00067 1.17484 244. RY ( 3) C 18 0.00062 1.04329 245. RY ( 4) C 18 0.00012 1.18543 246. RY ( 5) C 18 0.00003 2.13152 247. RY ( 6) C 18 0.00003 1.72143 248. RY ( 7) C 18 0.00001 2.39571 249. RY ( 8) C 18 0.00001 3.34446 250. RY ( 9) C 18 0.00001 1.96554 251. RY (10) C 18 0.00000 1.92591 252. RY ( 1) H 19 0.00108 0.66455 253. RY ( 1) H 20 0.00086 0.68882 254. RY ( 1) H 21 0.00130 0.64616 255. RY ( 1) O 22 0.00151 1.22859 256. RY ( 2) O 22 0.00074 1.06042 257. RY ( 3) O 22 0.00050 2.31047 258. RY ( 4) O 22 0.00008 1.51651 259. RY ( 5) O 22 0.00005 2.50071 260. RY ( 6) O 22 0.00002 1.85434 261. RY ( 7) O 22 0.00001 2.18558 262. RY ( 8) O 22 0.00000 2.77688 263. RY ( 9) O 22 0.00000 1.99438 264. RY (10) O 22 0.00000 2.49705 265. RY ( 1) H 23 0.00315 0.62847 266. RY ( 1) C 24 0.00531 1.28742 267. RY ( 2) C 24 0.00417 1.16748 268. RY ( 3) C 24 0.00281 0.79259 269. RY ( 4) C 24 0.00083 1.17858 270. RY ( 5) C 24 0.00063 1.91759 271. RY ( 6) C 24 0.00020 2.41786 272. RY ( 7) C 24 0.00012 1.88044 273. RY ( 8) C 24 0.00007 3.63513 274. RY ( 9) C 24 0.00003 2.88763 275. RY (10) C 24 0.00001 2.24642 276. RY ( 1) C 25 0.00456 1.24230 277. RY ( 2) C 25 0.00244 0.77075 278. RY ( 3) C 25 0.00062 1.83161 279. RY ( 4) C 25 0.00049 0.72161 280. RY ( 5) C 25 0.00018 1.18137 281. RY ( 6) C 25 0.00010 2.26770 282. RY ( 7) C 25 0.00004 3.89569 283. RY ( 8) C 25 0.00002 1.83218 284. RY ( 9) C 25 0.00001 2.33287 285. RY (10) C 25 0.00000 2.26733 286. RY ( 1) C 26 0.00478 1.24985 287. RY ( 2) C 26 0.00256 0.69203 288. RY ( 3) C 26 0.00060 1.75770 289. RY ( 4) C 26 0.00039 0.83378 290. RY ( 5) C 26 0.00022 1.04249 291. RY ( 6) C 26 0.00013 2.33329 292. RY ( 7) C 26 0.00005 4.13451 293. RY ( 8) C 26 0.00000 1.73732 294. RY ( 9) C 26 0.00000 2.32149 295. RY (10) C 26 0.00000 2.08985 296. RY ( 1) C 27 0.00462 1.14409 297. RY ( 2) C 27 0.00324 0.80990 298. RY ( 3) C 27 0.00088 1.13245 299. RY ( 4) C 27 0.00049 1.39758 300. RY ( 5) C 27 0.00024 1.26485 301. RY ( 6) C 27 0.00010 2.15980 302. RY ( 7) C 27 0.00005 3.02714 303. RY ( 8) C 27 0.00003 3.30138 304. RY ( 9) C 27 0.00001 1.73753 305. RY (10) C 27 0.00000 2.28778 306. RY ( 1) C 28 0.00761 1.10678 307. RY ( 2) C 28 0.00571 1.17913 308. RY ( 3) C 28 0.00100 1.03109 309. RY ( 4) C 28 0.00096 0.99421 310. RY ( 5) C 28 0.00082 1.77917 311. RY ( 6) C 28 0.00040 2.47727 312. RY ( 7) C 28 0.00026 1.61265 313. RY ( 8) C 28 0.00012 2.54197 314. RY ( 9) C 28 0.00006 3.84332 315. RY (10) C 28 0.00001 2.33455 316. RY ( 1) C 29 0.00490 1.18814 317. RY ( 2) C 29 0.00352 0.84074 318. RY ( 3) C 29 0.00086 0.71144 319. RY ( 4) C 29 0.00059 1.84373 320. RY ( 5) C 29 0.00026 1.25295 321. RY ( 6) C 29 0.00010 2.23930 322. RY ( 7) C 29 0.00006 3.23656 323. RY ( 8) C 29 0.00003 2.97722 324. RY ( 9) C 29 0.00002 1.97339 325. RY (10) C 29 0.00001 2.32249 326. RY ( 1) H 30 0.00183 0.62403 327. RY ( 1) N 31 0.01594 1.13073 328. RY ( 2) N 31 0.00932 1.44186 329. RY ( 3) N 31 0.00539 2.00394 330. RY ( 4) N 31 0.00334 2.17335 331. RY ( 5) N 31 0.00333 2.46179 332. RY ( 6) N 31 0.00117 1.59539 333. RY ( 7) N 31 0.00021 2.74529 334. RY ( 8) N 31 0.00012 1.86166 335. RY ( 9) N 31 0.00003 0.96171 336. RY (10) N 31 0.00000 2.50655 337. RY ( 1) O 32 0.00237 0.98496 338. RY ( 2) O 32 0.00228 1.08783 339. RY ( 3) O 32 0.00067 1.92403 340. RY ( 4) O 32 0.00008 1.47584 341. RY ( 5) O 32 0.00005 2.20401 342. RY ( 6) O 32 0.00003 1.81314 343. RY ( 7) O 32 0.00001 2.28069 344. RY ( 8) O 32 0.00001 2.01405 345. RY ( 9) O 32 0.00000 2.04288 346. RY (10) O 32 0.00000 3.12299 347. RY ( 1) O 33 0.00238 0.98639 348. RY ( 2) O 33 0.00228 1.09207 349. RY ( 3) O 33 0.00067 1.93665 350. RY ( 4) O 33 0.00008 1.46664 351. RY ( 5) O 33 0.00005 2.22071 352. RY ( 6) O 33 0.00003 1.81180 353. RY ( 7) O 33 0.00001 2.28773 354. RY ( 8) O 33 0.00001 2.01103 355. RY ( 9) O 33 0.00000 2.03704 356. RY (10) O 33 0.00000 3.13363 357. RY ( 1) H 34 0.00131 0.57977 358. RY ( 1) H 35 0.00071 0.54723 359. RY ( 1) H 36 0.00130 0.58657 360. RY ( 1) H 37 0.00273 0.65319 ------------------------------- Total Lewis 156.05649 ( 97.5353%) Valence non-Lewis 3.63191 ( 2.2699%) Rydberg non-Lewis 0.31161 ( 0.1948%) ------------------------------- Total unit 1 160.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 1 4 1 8 2 9 2 22 2 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.09432681 2 8 0 264 0 2.000 1.193 2 24/300 0.08152102 27 1624 0 994 0 0.501 0.106 3 171/1382 0.07884245 226 18302 -20 4728 0 0.072 0.027 QPNRT(171/1382): D(0)=0.10109259; D(w)=0.07884245; dbmax=0.072; dbrms=0.027 Timing(sec): search=400.34; Gram matrix=185.46; minimize=5.71; other=7.89 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. N 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. N 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 7. C 0 0 0 0 0 1 0 2 1 0 0 0 0 0 0 0 0 8. O 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 1 0 2 1 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 11. C 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 17. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 18. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2. N 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 4. N 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. O 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. C 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 25. C 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 26. C 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 27. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 28. C 0 0 0 0 0 0 0 0 0 2 0 1 0 1 0 0 0 29. C 0 0 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 31. N 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 3 0 32. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 33. O 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 1 0 34. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 35. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 36. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 37. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 35 36 37 ---- --- --- --- 1. C 0 0 1 2. N 0 0 0 3. C 0 0 0 4. N 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. O 0 0 0 9. O 0 0 0 10. C 0 0 0 11. C 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. C 0 0 0 19. H 0 0 0 20. H 0 0 0 21. H 0 0 0 22. O 0 0 0 23. H 0 0 0 24. C 0 0 0 25. C 0 1 0 26. C 1 0 0 27. C 0 0 0 28. C 0 0 0 29. C 0 0 0 30. H 0 0 0 31. N 0 0 0 32. O 0 0 0 33. O 0 0 0 34. H 0 0 0 35. H 0 0 0 36. H 0 0 0 37. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 1.98 2 1.97 N 31- O 32, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), ( O 32), ( O 32), ( O 32), O 33, O 33, O 33 3 1.97 C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29 4 1.95 C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), ( O 32), ( O 32), ( O 32), O 33, O 33, O 33 5 1.94 C 7- O 8, ( C 7- O 9), N 31- O 32, ( N 31- O 33), ( O 8), O 9, ( O 32), O 33 6 1.93 C 7- O 8, ( C 7- O 9), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( O 8), O 9, ( O 32), ( O 32), O 33, O 33 7 1.93 C 7- O 8, ( C 7- O 9), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( O 8), O 9, ( O 32), O 33 8 1.92 C 7- O 8, ( C 7- O 9), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( O 8), O 9, ( O 32), ( O 32), O 33, O 33 9 1.86 N 2- C 3, ( C 3- O 22), C 7- O 8, ( C 7- O 9), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), ( O 8), O 9, O 22, N 31, ( O 32), ( O 32), O 33 10 1.84 N 2- C 3, ( C 3- O 22), C 7- O 8, ( C 7- O 9), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), ( O 8), O 9, O 22, N 31, ( O 32), ( O 32), O 33 11 1.54 N 2- C 3, ( C 3- O 22), ( N 31- O 33), O 32- O 33, ( N 2), O 22, N 31, ( O 32) 12 1.53 N 2- C 3, ( C 3- O 22), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, N 31, ( O 32), ( O 32), ( O 32), O 33, O 33 13 1.51 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( N 31- O 33), O 32- O 33, ( N 2), O 22, N 31, ( O 32) 14 1.51 ( N 2- C 3), C 3- O 22, N 31- O 32, ( N 31- O 33), N 2, ( O 22), ( O 32), O 33 15 1.51 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, N 31, ( O 32), ( O 32), ( O 32), O 33, O 33 16 1.50 ( N 2- C 3), C 3- O 22, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 2, ( O 22), ( O 32), ( O 32), O 33, O 33 17 1.49 ( N 2- C 3), C 3- O 22, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), N 2, ( O 22), ( O 32), O 33 18 1.49 ( N 2- C 3), C 3- O 22, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 2, ( O 22), ( O 32), ( O 32), O 33, O 33 19 1.43 ( C 7- O 8), C 7- O 9, ( N 31- O 33), O 32- O 33, O 8, ( O 9), N 31, ( O 32) 20 1.42 ( C 7- O 8), C 7- O 9, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), N 31, ( O 32), ( O 32), ( O 32), O 33, O 33 21 1.42 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( N 31- O 33), O 32- O 33, O 8, ( O 9), N 31, ( O 32) 22 1.41 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), N 31, ( O 32), ( O 32), ( O 32), O 33, O 33 23 1.39 ( C 3- N 4), C 3- O 22, N 31- O 32, ( N 31- O 33), N 4, ( O 22), ( O 32), O 33 24 1.38 ( C 3- N 4), C 3- O 22, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 4, ( O 22), ( O 32), ( O 32), O 33, O 33 25 1.37 ( C 3- N 4), C 3- O 22, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), N 4, ( O 22), ( O 32), O 33 26 1.36 ( C 3- N 4), C 3- O 22, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 4, ( O 22), ( O 32), ( O 32), O 33, O 33 27 1.36 C 3- N 4, ( C 3- O 22), ( N 4- C 5), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), C 5, O 22, N 31, ( O 32), ( O 32), O 33 28 1.33 C 3- N 4, ( C 3- O 22), ( N 4- C 5), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), C 5, O 22, N 31, ( O 32), ( O 32), O 33 29 1.33 ( N 2- C 3), C 3- O 22, ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, N 2, O 8, ( O 9), ( O 22), N 31, ( O 32), ( O 32), O 33 30 1.31 ( C 6- C 7), C 7- O 8, N 31- O 32, ( N 31- O 33), C 6, ( O 8), ( O 32), O 33 31 1.31 ( N 2- C 3), C 3- O 22, ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, N 2, O 8, ( O 9), ( O 22), N 31, ( O 32), ( O 32), O 33 32 1.30 ( C 6- C 7), C 7- O 8, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 6, ( O 8), ( O 32), ( O 32), O 33, O 33 33 1.30 ( C 6- C 7), C 7- O 8, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), C 6, ( O 8), ( O 32), O 33 34 1.29 ( C 6- C 7), C 7- O 8, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 6, ( O 8), ( O 32), ( O 32), O 33, O 33 35 1.21 N 4- C 5, ( C 5- C 6), ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 4), C 6, O 8, ( O 9), N 31, ( O 32), ( O 32), O 33 36 1.20 ( C 3- N 4), C 3- O 22, ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, N 4, O 8, ( O 9), ( O 22), N 31, ( O 32), ( O 32), O 33 37 1.20 N 4- C 5, ( C 5- C 6), ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 4), C 6, O 8, ( O 9), N 31, ( O 32), ( O 32), O 33 38 1.19 ( C 3- N 4), C 3- O 22, ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, N 4, O 8, ( O 9), ( O 22), N 31, ( O 32), ( O 32), O 33 39 0.96 N 2- C 3, ( C 3- O 22), ( C 6- C 7), C 7- O 8, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), C 6, ( O 8), O 22, N 31, ( O 32), ( O 32), O 33 40 0.93 N 2- C 3, ( C 3- O 22), ( C 6- C 7), C 7- O 8, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), C 6, ( O 8), O 22, N 31, ( O 32), ( O 32), O 33 41 0.91 N 4- C 5, ( C 5- C 6), N 31- O 32, ( N 31- O 33), ( N 4), C 6, ( O 32), O 33 42 0.90 N 4- C 5, ( C 5- C 6), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 4), C 6, ( O 32), ( O 32), O 33, O 33 43 0.89 N 4- C 5, ( C 5- C 6), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 4), C 6, ( O 32), O 33 44 0.88 N 4- C 5, ( C 5- C 6), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 4), C 6, ( O 32), ( O 32), O 33, O 33 45 0.87 ( C 1- C 24), N 2- C 3, ( C 3- O 22), C 24- C 29, ( C 28- C 29), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, C 1, ( N 2), O 22, N 31, ( O 32), ( O 32), O 33 46 0.87 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- N 31, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 29, ( O 32), ( O 32), O 33 47 0.84 N 2- C 3, ( C 3- O 22), ( C 27- C 28), C 28- N 31, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 27, ( O 32), ( O 32), O 33 48 0.80 N 2- C 3, ( C 3- O 22), N 31- O 32, ( N 31- O 33), ( N 2), O 22, ( O 32), O 33 49 0.79 N 2- C 3, ( C 3- O 22), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 2), O 22, ( O 32), ( O 32), O 33, O 33 50 0.78 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 2), O 22, ( O 32), O 33 51 0.77 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- N 31, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 29, ( O 32), ( O 32), O 33 52 0.77 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 2), O 22, ( O 32), ( O 32), O 33, O 33 53 0.73 ( C 7- O 8), C 7- O 9, ( C 27- C 28), C 28- N 31, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 27, ( O 32), ( O 32), O 33 54 0.71 N 2- C 3, ( C 3- O 22), ( C 28- N 31), N 31- O 32, ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 28, N 31, ( O 32), ( O 32) 55 0.70 ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), O 8, ( O 9), ( O 32), O 33 56 0.69 ( C 7- O 8), C 7- O 9, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 8, ( O 9), ( O 32), ( O 32), O 33, O 33 57 0.68 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( C 28- N 31), N 31- O 32, ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 28, N 31, ( O 32), ( O 32) 58 0.68 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), O 8, ( O 9), ( O 32), O 33 59 0.67 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 8, ( O 9), ( O 32), ( O 32), O 33, O 33 60 0.65 C 3- N 4, ( C 3- O 22), ( N 4- C 5), N 31- O 32, ( N 31- O 33), C 5, ( O 32), O 33 61 0.64 C 3- N 4, ( C 3- O 22), ( N 4- C 5), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 5, ( O 32), ( O 32), O 33, O 33 62 0.64 C 3- N 4, ( C 3- O 22), ( N 4- C 5), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), C 5, ( O 32), O 33 63 0.63 C 3- N 4, ( C 3- O 22), ( N 4- C 5), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 5, ( O 32), ( O 32), O 33, O 33 64 0.62 N 2- C 3, ( C 3- O 22), ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 8, ( O 9), O 22, N 31, ( O 32), ( O 32), O 33 65 0.61 ( C 7- O 8), C 7- O 9, ( C 28- N 31), N 31- O 32, ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 28, N 31, ( O 32), ( O 32) 66 0.59 N 2- C 3, ( C 3- O 22), ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 8, ( O 9), O 22, N 31, ( O 32), ( O 32), O 33 67 0.59 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( C 28- N 31), N 31- O 32, ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 28, N 31, ( O 32), ( O 32) 68 0.56 N 2- C 3, ( C 3- O 22), ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 28, N 31, ( O 32), ( O 32), ( O 32), O 33 69 0.55 ( C 1- C 24), N 2- C 3, ( C 3- O 22), C 24- C 25, C 24- C 25, ( C 24- C 29), ( C 25- C 26), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, C 1, ( N 2), O 22, N 31, ( O 32), ( O 32), O 33 70 0.54 N 2- C 3, ( C 3- O 22), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, C 28, N 31, ( O 32), ( O 32), ( O 32), O 33 71 0.51 ( C 7- O 8), C 7- O 9, C 10- C 11, ( C 10- H 16), ( C 11- H 14), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), H 16, N 31, ( O 32), ( O 32), O 33 72 0.50 ( C 7- O 8), C 7- O 9, C 10- C 11, ( C 10- H 16), ( C 11- H 14), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), H 16, N 31, ( O 32), ( O 32), O 33 73 0.47 C 3- N 4, ( C 3- O 22), ( N 4- C 5), ( C 7- O 8), C 7- O 9, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, C 5, O 8, ( O 9), N 31, ( O 32), ( O 32), O 33 74 0.46 ( C 7- O 8), C 7- O 9, ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 28, N 31, ( O 32), ( O 32), ( O 32), O 33 75 0.45 C 3- N 4, ( C 3- O 22), ( N 4- C 5), ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, C 5, O 8, ( O 9), N 31, ( O 32), ( O 32), O 33 76 0.45 C 24- C 25, ( C 24- C 29), ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, C 28- C 29, ( C 28- N 31), N 31- O 32, ( N 31- O 33), N 31, ( O 32), O 33 77 0.44 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), C 28, N 31, ( O 32), ( O 32), ( O 32), O 33 78 0.42 C 24- C 25, ( C 24- C 29), ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, C 28- C 29, ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 31, ( O 32), ( O 32), O 33, O 33 79 0.37 ( C 1- C 6), C 5- C 6, ( C 5- C 18), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), C 18, ( O 32), O 33 80 0.36 ( C 1- C 6), C 5- C 6, ( C 5- C 18), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 18, ( O 32), ( O 32), O 33, O 33 81 0.35 ( C 7- O 8), C 7- O 9, C 10- C 11, ( C 10- H 16), ( C 11- H 14), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), H 14, N 31, ( O 32), ( O 32), O 33 82 0.34 C 1- C 6, ( C 1- H 37), ( C 6- H 17), N 31- O 32, ( N 31- O 33), ( O 32), O 33, H 37 83 0.33 ( C 7- O 8), C 7- O 9, C 10- C 11, ( C 10- H 16), ( C 11- H 14), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), H 14, N 31, ( O 32), ( O 32), O 33 84 0.33 C 1- C 6, ( C 1- H 37), ( C 6- H 17), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( O 32), ( O 32), O 33, O 33, H 37 85 0.32 C 1- N 2, ( C 1- H 37), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 2), ( O 32), O 33, H 37 86 0.31 C 1- N 2, ( C 1- H 37), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( N 2), ( O 32), ( O 32), O 33, O 33, H 37 87 0.29 ( C 26- C 27), C 27- C 28, ( C 28- N 31), N 31- O 32, ( N 31- O 33), N 31, ( O 32), O 33 88 0.29 C 1- C 6, ( C 1- H 37), ( C 6- H 17), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( O 32), O 33, H 37 89 0.29 ( N 4- C 5), C 5- C 18, ( C 18- H 20), N 31- O 32, ( N 31- O 33), H 20, ( O 32), O 33 90 0.28 C 1- C 6, ( C 1- H 37), ( C 6- H 17), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( O 32), ( O 32), O 33, O 33, H 37 91 0.28 ( N 4- C 5), C 5- C 18, ( C 18- H 20), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 20, ( O 32), ( O 32), O 33, O 33 92 0.27 ( N 4- C 5), C 5- C 18, ( C 18- H 20), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 20, ( O 32), O 33 93 0.26 ( C 26- C 27), C 27- C 28, ( C 28- N 31), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 31, ( O 32), ( O 32), O 33, O 33 94 0.26 ( N 4- C 5), C 5- C 18, ( C 18- H 20), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 20, ( O 32), ( O 32), O 33, O 33 95 0.26 ( N 4- C 5), C 5- C 6, ( C 6- H 17), N 31- O 32, ( N 31- O 33), H 17, ( O 32), O 33 96 0.25 ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, C 28- C 29, ( C 28- N 31), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), N 31, N 31, ( O 32), ( O 32), O 33 97 0.25 ( N 4- C 5), C 5- C 18, ( C 18- H 20), N 31- O 32, ( N 31- O 33), N 4, ( O 32), O 33 98 0.25 ( N 4- C 5), C 5- C 6, ( C 6- H 17), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 17, ( O 32), ( O 32), O 33, O 33 99 0.25 ( C 1- C 6), C 5- C 6, ( C 5- C 18), N 31- O 32, ( N 31- O 33), C 18, ( O 32), O 33 100 0.24 ( N 4- C 5), C 5- C 6, ( C 6- H 17), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 17, ( O 32), O 33 101 0.24 ( N 4- C 5), C 5- C 18, ( C 18- H 20), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 4, ( O 32), ( O 32), O 33, O 33 102 0.24 ( C 3- N 4), N 4- C 5, ( C 5- C 18), N 31- O 32, ( N 31- O 33), C 3, ( O 32), O 33 103 0.24 ( C 1- C 6), C 5- C 6, ( C 5- C 18), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 18, ( O 32), ( O 32), O 33, O 33 104 0.24 ( N 4- C 5), C 5- C 18, ( C 18- H 20), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), N 4, ( O 32), O 33 105 0.23 ( N 4- C 5), C 5- C 6, ( C 6- H 17), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 17, ( O 32), ( O 32), O 33, O 33 106 0.23 ( C 3- N 4), N 4- C 5, ( C 5- C 18), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 3, ( O 32), ( O 32), O 33, O 33 107 0.23 ( N 4- C 5), C 5- C 18, ( C 18- H 20), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), N 4, ( O 32), ( O 32), O 33, O 33 108 0.22 ( C 3- N 4), N 4- C 5, ( C 5- C 18), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), C 3, ( O 32), O 33 109 0.22 C 1- C 6, ( C 1- C 24), N 2- C 3, ( C 3- O 22), ( C 5- C 6), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), C 5, O 22, N 31, ( O 32), ( O 32), O 33 110 0.22 ( N 4- C 5), C 5- C 18, ( C 18- H 19), N 31- O 32, ( N 31- O 33), H 19, ( O 32), O 33 111 0.22 ( C 3- N 4), N 4- C 5, ( C 5- C 18), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 3, ( O 32), ( O 32), O 33, O 33 112 0.21 ( N 4- C 5), C 5- C 18, ( C 18- H 19), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 19, ( O 32), ( O 32), O 33, O 33 113 0.21 ( N 4- C 5), C 5- C 18, ( C 18- H 19), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 19, ( O 32), O 33 114 0.20 C 10- C 11, ( C 10- H 15), ( C 11- H 13), N 31- O 32, ( N 31- O 33), H 15, ( O 32), O 33 115 0.20 N 2- C 3, ( C 3- O 22), ( C 26- C 27), C 27- C 28, ( C 28- N 31), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, N 31, N 31, ( O 32), ( O 32), O 33 116 0.20 ( N 4- C 5), C 5- C 18, ( C 18- H 19), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 19, ( O 32), ( O 32), O 33, O 33 117 0.20 C 10- C 11, ( C 10- H 15), ( C 11- H 13), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 15, ( O 32), ( O 32), O 33, O 33 118 0.19 ( C 28- N 31), N 31- O 32, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 28, ( O 32), ( O 32), ( O 32), O 33, O 33 119 0.19 C 10- C 11, ( C 10- H 15), ( C 11- H 13), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 15, ( O 32), O 33 120 0.18 C 10- C 11, ( C 10- H 15), ( C 11- H 13), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 15, ( O 32), ( O 32), O 33, O 33 121 0.17 C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, ( C 28- N 31), N 31- O 32, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 28, ( O 32), ( O 32), ( O 32), O 33, O 33 122 0.16 ( C 1- C 24), C 24- C 25, C 24- C 25, ( C 24- C 29), ( C 25- C 26), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), C 26, ( O 32), O 33 123 0.15 C 10- C 11, ( C 10- H 15), ( C 11- H 13), N 31- O 32, ( N 31- O 33), H 13, ( O 32), O 33 124 0.15 ( C 1- C 24), C 24- C 25, C 24- C 25, ( C 24- C 29), ( C 25- C 26), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 26, ( O 32), ( O 32), O 33, O 33 125 0.15 C 1- C 6, ( C 1- H 37), ( C 6- H 17), N 31- O 32, ( N 31- O 33), H 17, ( O 32), O 33 126 0.14 C 10- C 11, ( C 10- H 15), ( C 11- H 13), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 13, ( O 32), ( O 32), O 33, O 33 127 0.14 ( C 1- C 24), C 24- C 29, ( C 28- C 29), N 31- O 32, ( N 31- O 33), C 28, ( O 32), O 33 128 0.14 C 1- N 2, ( C 1- H 37), ( C 7- O 8), C 7- O 9, C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 8, ( O 9), N 31, ( O 32), ( O 32), O 33, H 37 129 0.14 C 10- C 11, ( C 10- H 15), ( C 11- H 13), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 13, ( O 32), O 33 130 0.14 C 1- C 6, ( C 1- H 37), ( C 6- H 17), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 17, ( O 32), ( O 32), O 33, O 33 131 0.13 ( C 1- C 24), C 24- C 29, ( C 28- C 29), N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), C 28, ( O 32), ( O 32), O 33, O 33 132 0.13 C 10- C 11, ( C 10- H 15), ( C 11- H 13), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), H 13, ( O 32), ( O 32), O 33, O 33 133 0.13 N 2- C 3, ( C 3- O 22), C 10- C 11, ( C 10- H 15), ( C 11- H 13), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), H 15, O 22, N 31, ( O 32), ( O 32), O 33 134 0.12 N 2- C 3, ( C 3- O 22), ( C 24- C 25), C 24- C 29, ( C 29- H 30), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), O 22, H 30, N 31, ( O 32), ( O 32), O 33 135 0.11 C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, C 26- C 27, ( C 26- H 35), ( C 27- C 28), ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( O 32), O 33, H 35 136 0.10 ( N 4- C 5), C 5- C 18, ( C 7- O 8), C 7- O 9, ( C 18- H 20), N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, O 8, ( O 9), H 20, N 31, ( O 32), ( O 32), O 33 137 0.10 N 2- C 3, ( C 3- O 22), C 10- C 11, ( C 10- H 15), ( C 11- H 13), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), ( N 31- O 33), O 32- O 33, ( N 2), H 15, O 22, N 31, ( O 32), ( O 32), O 33 138 0.10 C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, C 26- C 27, ( C 26- H 35), ( C 27- C 28), ( C 27- C 28), C 28- C 29, N 31- O 32, N 31- O 32, ( N 31- O 33), ( N 31- O 33), ( O 32), ( O 32), O 33, O 33, H 35 139 0.10 C 1- C 6, ( C 1- H 37), ( C 6- H 17), C 24- C 25, ( C 24- C 29), ( C 25- C 26), C 26- C 27, ( C 27- C 28), C 28- C 29, N 31- O 32, ( N 31- O 33), H 17, ( O 32), O 33 others 1.75 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0155 1.0080 0.0000 0.0000 0.0000 1.0084 0.0000 0.0000 0.0000 c --- 0.7870 0.0000 0.0000 0.0000 0.9909 0.0000 0.0000 0.0000 i --- 0.2210 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 2. N t 1.0080 0.8236 1.1415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7870 --- 0.7450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2210 --- 0.3966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.1415 0.0101 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7450 --- 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3966 --- 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.9727 1.0324 1.9631 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7507 --- 1.5372 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2220 --- 0.4259 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.9631 0.0644 0.9600 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.5372 --- 0.9077 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.4259 --- 0.0523 0.0000 0.0000 0.0000 6. C t 1.0084 0.0000 0.0000 0.0000 0.9600 0.1307 0.9291 0.0000 0.0000 c 0.9909 0.0000 0.0000 0.0000 0.9077 --- 0.8810 0.0000 0.0000 i 0.0175 0.0000 0.0000 0.0000 0.0523 --- 0.0481 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9291 0.0000 1.9419 1.1289 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8810 --- 1.1799 0.6162 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0481 --- 0.7620 0.5128 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9419 2.0581 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1799 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7620 --- 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1289 0.0000 1.8711 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6162 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5128 0.0000 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6025 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3975 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9717 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2818 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 1.0126 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9707 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0418 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. O t 0.0000 0.0000 1.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.6992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.5569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C t 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H t 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0126 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9707 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9717 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2818 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 1.0336 0.0000 0.0000 0.0000 0.9832 0.9832 0.0000 0.0000 c --- 1.0248 0.0000 0.0000 0.0000 0.7448 0.7486 0.0000 0.0000 i --- 0.0088 0.0000 0.0000 0.0000 0.2384 0.2346 0.0000 0.0000 11. C t 1.0336 0.0000 1.0000 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 c 1.0248 --- 0.7568 0.7453 0.7436 0.0000 0.0000 0.0000 0.0000 i 0.0088 --- 0.2432 0.2379 0.2395 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7568 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2432 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9832 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7453 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2379 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9832 0.0000 0.0000 0.0068 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7436 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2395 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.9832 0.0000 0.0000 0.0000 0.0000 0.0100 0.0000 0.0000 0.0000 c 0.7448 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2384 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.0000 0.0000 c 0.7486 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.2346 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9884 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7409 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2474 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9764 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7280 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2484 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7284 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2716 22. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9748 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9728 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 2. N t 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.5569 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.4431 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 1.8756 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1764 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.6992 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.9884 0.9764 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7409 0.7280 0.7284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2474 0.2484 0.2716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. O t 0.0000 0.0000 0.0000 2.0895 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 1.5031 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.4613 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0418 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5031 0.0017 1.4939 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4613 --- 1.4777 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 --- 0.0163 0.0000 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4939 0.0031 1.4916 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4777 --- 1.4677 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 --- 0.0240 27. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4916 0.0156 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4677 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 --- 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4927 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4183 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0745 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5029 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4619 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2782 35. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7438 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2536 0.0000 36. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2590 0.0000 0.0000 37. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 35 36 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. C t 0.0000 1.5029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2590 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9974 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7438 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2536 0.0000 27. C t 1.4927 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 1.4183 0.0000 0.0000 0.0000 0.0000 0.0000 0.7218 0.0000 0.0000 i 0.0745 0.0000 0.0000 0.0000 0.0000 0.0000 0.2782 0.0000 0.0000 28. C t 0.0522 1.4812 0.0000 0.9627 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4111 0.0000 0.7297 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0701 0.0000 0.2330 0.0000 0.0000 0.0000 0.0000 0.0000 29. C t 1.4812 0.0164 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4111 --- 0.7100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0701 --- 0.2877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.9977 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7100 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2877 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. N t 0.9627 0.0000 0.0000 0.4148 1.3088 1.3137 0.0000 0.0000 0.0000 c 0.7297 0.0000 0.0000 --- 1.1612 1.1648 0.0000 0.0000 0.0000 i 0.2330 0.0000 0.0000 --- 0.1476 0.1488 0.0000 0.0000 0.0000 32. O t 0.0000 0.0000 0.0000 1.3088 2.2641 0.4271 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1612 --- 0.3210 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1476 --- 0.1060 0.0000 0.0000 0.0000 33. O t 0.0000 0.0000 0.0000 1.3137 0.4271 2.2593 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1648 0.3210 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1488 0.1060 --- 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 35. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 36. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 37. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 37 ---- ------ 1. C t 0.9737 c 0.7049 i 0.2688 2. N t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. N t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. O t 0.0000 c 0.0000 i 0.0000 9. O t 0.0000 c 0.0000 i 0.0000 10. C t 0.0000 c 0.0000 i 0.0000 11. C t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. H t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. C t 0.0000 c 0.0000 i 0.0000 19. H t 0.0000 c 0.0000 i 0.0000 20. H t 0.0000 c 0.0000 i 0.0000 21. H t 0.0000 c 0.0000 i 0.0000 22. O t 0.0000 c 0.0000 i 0.0000 23. H t 0.0000 c 0.0000 i 0.0000 24. C t 0.0000 c 0.0000 i 0.0000 25. C t 0.0000 c 0.0000 i 0.0000 26. C t 0.0000 c 0.0000 i 0.0000 27. C t 0.0000 c 0.0000 i 0.0000 28. C t 0.0000 c 0.0000 i 0.0000 29. C t 0.0000 c 0.0000 i 0.0000 30. H t 0.0000 c 0.0000 i 0.0000 31. N t 0.0000 c 0.0000 i 0.0000 32. O t 0.0000 c 0.0000 i 0.0000 33. O t 0.0000 c 0.0000 i 0.0000 34. H t 0.0000 c 0.0000 i 0.0000 35. H t 0.0000 c 0.0000 i 0.0000 36. H t 0.0000 c 0.0000 i 0.0000 37. H t 0.0215 c --- i --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9649 3.4556 0.5093 7.9610 2. N 3.1495 2.0889 1.0606 7.9463 3. C 3.9899 2.6721 1.3178 8.0000 4. N 2.9358 2.2879 0.6479 7.9364 5. C 3.9356 3.4156 0.5200 8.0000 6. C 3.8693 3.4696 0.3997 8.0000 7. C 4.0000 2.6771 1.3229 8.0000 8. O 1.9419 1.1799 0.7620 8.0000 9. O 2.1289 1.2187 0.9103 8.0000 10. C 4.0000 3.1207 0.8793 8.0000 11. C 4.0000 3.2705 0.7295 8.0000 12. H 1.0000 0.7568 0.2432 2.0000 13. H 0.9832 0.7453 0.2379 1.9801 14. H 0.9832 0.7436 0.2395 1.9799 15. H 0.9832 0.7448 0.2384 1.9863 16. H 0.9832 0.7486 0.2346 1.9864 17. H 0.9717 0.6900 0.2818 1.9729 18. C 3.9773 3.1681 0.8093 7.9788 19. H 0.9884 0.7409 0.2474 1.9946 20. H 0.9764 0.7280 0.2484 1.9786 21. H 1.0000 0.7284 0.2716 2.0000 22. O 1.8756 1.1764 0.6992 7.9303 23. H 1.0000 0.5569 0.4431 2.0000 24. C 3.9808 3.8960 0.0848 7.9665 25. C 3.9954 3.6784 0.3170 7.9942 26. C 3.9829 3.6891 0.2938 7.9720 27. C 3.9844 3.6077 0.3766 8.0000 28. C 3.9367 3.5591 0.3776 7.9779 29. C 3.9818 3.5830 0.3988 7.9964 30. H 0.9977 0.7100 0.2877 2.0000 31. N 3.5852 3.0558 0.5294 8.0000 32. O 1.7359 1.4823 0.2536 8.0000 33. O 1.7407 1.4859 0.2548 8.0000 34. H 1.0000 0.7218 0.2782 2.0000 35. H 0.9974 0.7438 0.2536 2.0000 36. H 0.9984 0.7394 0.2590 2.0000 37. H 0.9737 0.7049 0.2688 1.9905 $NRTSTR STR ! Wgt=1.98%; rhoNL=4.61694; D(0)=0.11326 LONE 2 1 4 1 8 2 9 2 22 2 32 4 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 T 31 33 END END STR ! Wgt=1.97%; rhoNL=4.62104; D(0)=0.11331 LONE 2 1 4 1 8 2 9 2 22 2 32 1 33 4 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 T 31 32 END END STR ! Wgt=1.97%; rhoNL=4.63089; D(0)=0.11343 LONE 2 1 4 1 8 2 9 2 22 2 32 4 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 T 31 33 END END STR ! Wgt=1.95%; rhoNL=4.63499; D(0)=0.11348 LONE 2 1 4 1 8 2 9 2 22 2 32 1 33 4 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 T 31 32 END END STR ! Wgt=1.94%; rhoNL=4.19302; D(0)=0.10794 LONE 2 1 4 1 8 1 9 3 22 2 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.93%; rhoNL=4.19643; D(0)=0.10798 LONE 2 1 4 1 8 1 9 3 22 2 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.93%; rhoNL=4.20697; D(0)=0.10811 LONE 2 1 4 1 8 1 9 3 22 2 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.92%; rhoNL=4.21038; D(0)=0.10816 LONE 2 1 4 1 8 1 9 3 22 2 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.86%; rhoNL=4.78972; D(0)=0.11536 LONE 4 1 8 1 9 3 22 3 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.84%; rhoNL=4.80367; D(0)=0.11553 LONE 4 1 8 1 9 3 22 3 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 T 7 8 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.54%; rhoNL=4.95660; D(0)=0.11735 LONE 4 1 8 2 9 2 22 3 31 1 32 3 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 33 S 32 33 END END STR ! Wgt=1.53%; rhoNL=4.96041; D(0)=0.11740 LONE 4 1 8 2 9 2 22 3 31 1 32 1 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 32 33 END END STR ! Wgt=1.51%; rhoNL=4.97055; D(0)=0.11752 LONE 4 1 8 2 9 2 22 3 31 1 32 3 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 33 S 32 33 END END STR ! Wgt=1.51%; rhoNL=4.34447; D(0)=0.10987 LONE 2 2 4 1 8 2 9 2 22 1 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.51%; rhoNL=4.97436; D(0)=0.11756 LONE 4 1 8 2 9 2 22 3 31 1 32 1 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 D 2 3 S 2 23 S 3 4 S 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 32 33 END END STR ! Wgt=1.50%; rhoNL=4.34788; D(0)=0.10991 LONE 2 2 4 1 8 2 9 2 22 1 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.49%; rhoNL=4.35842; D(0)=0.11004 LONE 2 2 4 1 8 2 9 2 22 1 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.49%; rhoNL=4.36183; D(0)=0.11009 LONE 2 2 4 1 8 2 9 2 22 1 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.43%; rhoNL=4.96431; D(0)=0.11744 LONE 2 1 4 1 8 3 9 1 22 2 31 1 32 3 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 33 S 32 33 END END STR ! Wgt=1.42%; rhoNL=4.96812; D(0)=0.11749 LONE 2 1 4 1 8 3 9 1 22 2 31 1 32 1 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 32 33 END END STR ! Wgt=1.42%; rhoNL=4.97826; D(0)=0.11761 LONE 2 1 4 1 8 3 9 1 22 2 31 1 32 3 33 1 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 33 S 32 33 END END STR ! Wgt=1.41%; rhoNL=4.98207; D(0)=0.11765 LONE 2 1 4 1 8 3 9 1 22 2 31 1 32 1 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 32 33 END END STR ! Wgt=1.39%; rhoNL=4.37912; D(0)=0.11030 LONE 2 1 4 2 8 2 9 2 22 1 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.38%; rhoNL=4.38253; D(0)=0.11035 LONE 2 1 4 2 8 2 9 2 22 1 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.37%; rhoNL=4.39307; D(0)=0.11048 LONE 2 1 4 2 8 2 9 2 22 1 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.36%; rhoNL=4.39648; D(0)=0.11052 LONE 2 1 4 2 8 2 9 2 22 1 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.36%; rhoNL=5.96000; D(0)=0.12868 LONE 4 1 5 1 8 2 9 2 22 3 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 D 3 4 S 3 22 S 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.33%; rhoNL=5.97395; D(0)=0.12883 LONE 4 1 5 1 8 2 9 2 22 3 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 D 3 4 S 3 22 S 4 5 S 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.33%; rhoNL=4.94887; D(0)=0.11726 LONE 2 2 4 1 8 3 9 1 22 1 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.31%; rhoNL=4.52760; D(0)=0.11216 LONE 2 1 4 1 6 1 8 1 9 2 22 2 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 17 T 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.31%; rhoNL=4.96282; D(0)=0.11742 LONE 2 2 4 1 8 3 9 1 22 1 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 23 S 3 4 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.30%; rhoNL=4.53101; D(0)=0.11220 LONE 2 1 4 1 6 1 8 1 9 2 22 2 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 17 T 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.30%; rhoNL=4.54155; D(0)=0.11233 LONE 2 1 4 1 6 1 8 1 9 2 22 2 32 3 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 17 T 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 D 31 33 END END STR ! Wgt=1.29%; rhoNL=4.54496; D(0)=0.11237 LONE 2 1 4 1 6 1 8 1 9 2 22 2 32 2 33 3 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 D 4 5 S 5 6 S 5 18 S 6 17 T 7 8 S 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 D 31 32 S 31 33 END END STR ! Wgt=1.21%; rhoNL=5.24903; D(0)=0.12076 LONE 2 1 6 1 8 3 9 1 22 2 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 T 4 5 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.20%; rhoNL=4.98352; D(0)=0.11767 LONE 2 1 4 2 8 3 9 1 22 1 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 S 24 25 D 24 29 D 25 26 S 25 36 S 26 27 S 26 35 D 27 28 S 27 34 S 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.20%; rhoNL=5.26298; D(0)=0.12092 LONE 2 1 6 1 8 3 9 1 22 2 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 S 3 4 D 3 22 T 4 5 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END STR ! Wgt=1.19%; rhoNL=4.99747; D(0)=0.11783 LONE 2 1 4 2 8 3 9 1 22 1 31 1 32 2 33 2 END BOND S 1 2 S 1 6 S 1 24 S 1 37 S 2 3 S 2 23 T 3 22 D 4 5 S 5 6 S 5 18 S 6 7 S 6 17 S 7 8 D 7 9 S 9 10 S 10 11 S 10 15 S 10 16 S 11 12 S 11 13 S 11 14 S 18 19 S 18 20 S 18 21 D 24 25 S 24 29 S 25 26 S 25 36 D 26 27 S 26 35 S 27 28 S 27 34 D 28 29 S 28 31 S 29 30 S 31 32 S 31 33 S 32 33 END END $END NBO analysis completed in 608.81 CPU seconds (610 wall seconds) Maximum scratch memory used by NBO was 65756088 words (501.68 MB) Maximum scratch memory used by G16NBO was 205707 words (1.57 MB) Opening RunExU unformatted file "/scratch/webmo-13362/598541/Gau-9498.EUF" Read unf file /scratch/webmo-13362/598541/Gau-9498.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C14H15O5N3 Biginelli product A Conformer 1 NAtoms= 37 NBasis= 360 NBsUse= 360 ICharg= 0 Multip= 1 NE= 160 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 37 LenBuf= 4000 NRI=1 N= 37 Recovered energy= -1082.82080925 dipole= 0.087580426119 1.451186191633 1.508557292233 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C14H15N3O5\BESSELMAN\07-Apr-20 21\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C14H15O5N3 Biginelli product A Conformer 1\\0,1\C\N,1,1.456179585\ C,2,1.381445544,1,123.6158207\N,3,1.426579063,2,117.4155232,1,-12.3914 155,0\C,4,1.27972024,3,120.6581847,2,-10.98706029,0\C,1,1.546006494,2, 107.0477971,3,41.47659173,0\C,6,1.52373975,1,110.1083749,2,-170.073937 5,0\O,7,1.213623343,6,124.0824287,1,41.02616867,0\O,7,1.342831828,6,11 1.5093181,1,-139.5791531,0\C,9,1.454029469,7,116.0442209,6,-179.126587 1,0\C,10,1.51591098,9,107.4596164,7,-179.0645369,0\H,11,1.095159179,10 ,109.5970373,9,179.9134427,0\H,11,1.094638098,10,111.080391,9,-60.4501 1228,0\H,11,1.094496287,10,111.0016654,9,60.31801884,0\H,10,1.09388921 8,9,108.3419205,7,-57.41616204,0\H,10,1.094369154,9,108.4424033,7,59.2 7261691,0\H,6,1.097718895,1,109.6804606,2,70.75926481,0\C,5,1.50339463 8,6,118.159855,1,-151.0171283,0\H,18,1.097043028,5,110.6658856,6,-52.7 1935794,0\H,18,1.097499897,5,110.3137656,6,65.55352698,0\H,18,1.090868 912,5,109.5944241,6,-174.0369967,0\O,3,1.215831999,2,121.8733017,1,168 .5075271,0\H,2,1.013028184,3,113.6361147,4,-166.8300948,0\C,1,1.522024 521,2,110.7564023,3,164.1094256,0\C,24,1.402985429,1,121.0476326,2,-40 .02022954,0\C,25,1.395825544,24,120.884437,1,-178.8077191,0\C,26,1.393 369224,25,120.3476851,24,0.1385056,0\C,27,1.392539495,26,118.1645326,2 5,-0.08759444,0\C,28,1.392996051,27,122.4667617,26,-0.10516956,0\H,29, 1.083536564,28,119.558805,27,179.716353,0\N,28,1.474801798,27,118.8020 56,26,-179.8253267,0\O,31,1.230511809,28,117.5472895,27,-0.93535379,0\ O,31,1.22974056,28,117.6762701,27,179.1597072,0\H,27,1.082838548,26,12 2.1315035,25,-179.8335123,0\H,26,1.085800461,25,119.9243139,24,-179.71 82839,0\H,25,1.08618239,24,119.2419598,1,1.85333282,0\H,1,1.099054748, 2,111.408556,3,-75.26673029,0\\Version=ES64L-G16RevC.01\State=1-A\HF=- 1082.8208092\RMSD=4.894e-09\Dipole=0.2088754,-1.8820208,-0.8965074\Qua drupole=6.4623222,8.0611834,-14.5235056,0.5195734,-21.1030776,4.249991 1\PG=C01 [X(C14H15N3O5)]\\@ The archive entry for this job was punched. NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 2 hours 8 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 11 minutes 32.5 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 7 14:09:03 2021.