Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351359/Gau-18685.inp" -scrdir="/scratch/webmo-13362/351359/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18686. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------- C15H12O chalcone C1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 H 16 B16 15 A15 14 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 13 A17 12 D16 0 H 13 B19 12 A18 11 D17 0 H 12 B20 11 A19 16 D18 0 O 10 B21 9 A20 8 D19 0 H 9 B22 8 A21 5 D20 0 H 8 B23 5 A22 6 D21 0 H 4 B24 5 A23 6 D22 0 H 3 B25 4 A24 5 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.39544 B2 1.39908 B3 1.39043 B4 1.40911 B5 1.39326 B6 1.08726 B7 1.46184 B8 1.34851 B9 1.48405 B10 1.50255 B11 1.40459 B12 1.39104 B13 1.39822 B14 1.39553 B15 1.39511 B16 1.08513 B17 1.08666 B18 1.08685 B19 1.08672 B20 1.08493 B21 1.22991 B22 1.08458 B23 1.08936 B24 1.08602 B25 1.08669 B26 1.08657 B27 1.08654 A1 119.69164 A2 120.31361 A3 120.7924 A4 119.96192 A5 119.89986 A6 118.5114 A7 128.10816 A8 120.08265 A9 119.14771 A10 117.49693 A11 120.69791 A12 120.02007 A13 119.84633 A14 120.11779 A15 118.85984 A16 120.12191 A17 120.12335 A18 119.92149 A19 118.03207 A20 121.07638 A21 121.12845 A22 115.98211 A23 119.85659 A24 119.70825 A25 120.20966 A26 120.19297 D1 -0.03496 D2 0.00578 D3 0.00061 D4 -179.94496 D5 -179.96396 D6 -178.58194 D7 -179.11026 D8 -176.08852 D9 -167.07697 D10 -179.65262 D11 0.61094 D12 0.04106 D13 -0.54544 D14 178.97436 D15 179.35726 D16 179.8467 D17 -179.5304 D18 179.21364 D19 4.72446 D20 -0.4934 D21 1.4287 D22 -179.78928 D23 -179.93807 D24 179.96771 D25 -179.95652 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.395436 3 6 0 1.215387 0.000000 2.088445 4 6 0 2.419597 -0.000732 1.393341 5 6 0 2.439213 -0.001363 -0.015628 6 6 0 1.207060 -0.000013 -0.695827 7 1 0 1.205882 0.000893 -1.783084 8 6 0 3.670910 -0.000494 -0.802969 9 6 0 4.943426 -0.027758 -0.357497 10 6 0 6.070248 -0.001532 -1.322891 11 6 0 7.477076 -0.122045 -0.809108 12 6 0 8.520642 0.181983 -1.698725 13 6 0 9.848414 0.085864 -1.295258 14 6 0 10.156459 -0.329183 0.003918 15 6 0 9.129199 -0.647184 0.893366 16 6 0 7.797420 -0.540582 0.491700 17 1 0 7.015335 -0.809132 1.194362 18 1 0 9.363737 -0.980234 1.900783 19 1 0 11.193352 -0.407267 0.320151 20 1 0 10.645707 0.331495 -1.991644 21 1 0 8.258846 0.491736 -2.705004 22 8 0 5.869907 0.131662 -2.529047 23 1 0 5.165621 -0.046526 0.703913 24 1 0 3.545760 0.025591 -1.884800 25 1 0 3.353852 0.001724 1.947053 26 1 0 1.220821 0.001499 3.175117 27 1 0 -0.939004 0.000539 1.942161 28 1 0 -0.939135 0.000713 -0.546435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395436 0.000000 3 C 2.416354 1.399081 0.000000 4 C 2.792105 2.419598 1.390429 0.000000 5 C 2.439264 2.817954 2.434107 1.409106 0.000000 6 C 1.393258 2.414617 2.784285 2.415548 1.407436 7 H 2.152566 3.399579 3.871541 3.400409 2.155229 8 C 3.757704 4.278851 3.793398 2.527759 1.461842 9 C 4.956413 5.245093 4.458887 3.071787 2.527578 10 C 6.212725 6.651106 5.933540 4.550294 3.859190 11 C 7.521717 7.796254 6.900686 5.517572 5.101396 12 C 8.690231 9.066878 8.230585 6.842295 6.312702 13 C 9.933596 10.209724 9.272862 7.900847 7.519396 14 C 10.161793 10.256624 9.186750 7.867490 7.724230 15 C 9.195609 9.165871 8.029662 6.759188 6.782275 16 C 7.831587 7.868210 6.794482 5.479541 5.409114 17 H 7.162131 7.064704 5.923974 4.670536 4.801818 18 H 9.604863 9.428457 8.209244 7.031216 7.251196 19 H 11.205333 11.252254 10.141623 8.848490 8.769974 20 H 10.835479 11.176461 10.280465 8.901538 8.447601 21 H 8.704447 9.233848 8.534007 7.150929 6.429931 22 O 6.392904 7.062203 6.557677 5.225638 4.254953 23 H 5.213569 5.211911 4.186101 2.831618 2.820121 24 H 4.015662 4.830426 4.606297 3.466287 2.172320 25 H 3.878059 3.398913 2.143135 1.086018 2.165338 26 H 3.401731 2.158164 1.086687 2.147509 3.415457 27 H 2.157248 1.086571 2.159351 3.403146 3.904522 28 H 1.086539 2.157044 3.403610 3.878636 3.419795 6 7 8 9 10 6 C 0.000000 7 H 1.087258 0.000000 8 C 2.466178 2.652732 0.000000 9 C 3.751755 4.000294 1.348512 0.000000 10 C 4.903449 4.886086 2.455024 1.484049 0.000000 11 C 6.272227 6.347568 3.808112 2.575311 1.502552 12 C 7.384267 7.317487 4.935137 3.826141 2.485832 13 C 8.662546 8.656706 6.197690 4.995120 3.779278 14 C 8.982747 9.133189 6.543810 5.234233 4.308700 15 C 8.105840 8.388225 5.752276 4.412374 3.832211 16 C 6.718279 6.994012 4.358434 3.021491 2.562506 17 H 6.161456 6.578074 3.978493 2.704000 2.807484 18 H 8.615950 9.004670 6.377966 5.054324 4.711369 19 H 10.046099 10.214683 7.616692 6.298001 5.395406 20 H 9.532948 9.447914 7.083146 5.942686 4.636050 21 H 7.348898 7.129878 4.990911 4.095446 2.635055 22 O 5.012003 4.725112 2.798642 2.366307 1.229914 23 H 4.199005 4.676210 2.122964 1.084581 2.219980 24 H 2.623705 2.342218 1.089358 2.070983 2.586410 25 H 3.404928 4.304381 2.768240 2.799744 4.251041 26 H 3.870969 4.958224 4.672056 5.132057 6.614305 27 H 3.400672 4.298603 5.365356 6.316027 7.732411 28 H 2.151388 2.475964 4.617177 5.885663 7.052257 11 12 13 14 15 11 C 0.000000 12 C 1.404592 0.000000 13 C 2.429570 1.391044 0.000000 14 C 2.807669 2.415819 1.398218 0.000000 15 C 2.429752 2.788690 2.417582 1.395530 0.000000 16 C 1.403529 2.417253 2.791457 2.418199 1.395111 17 H 2.167760 3.408549 3.876282 3.393253 2.141319 18 H 3.411669 3.875308 3.403844 2.156472 1.086655 19 H 3.894519 3.400949 2.159070 1.086852 2.155658 20 H 3.412376 2.150362 1.086722 2.158270 3.403071 21 H 2.140634 1.084934 2.163063 3.407800 3.873360 22 O 2.367604 2.778194 4.165675 5.000282 4.789832 23 H 2.763650 4.132923 5.093404 5.047608 4.013306 24 H 4.078500 4.980816 6.330454 6.884364 6.272609 25 H 4.961121 6.326129 7.259408 7.082424 5.906435 26 H 7.418224 8.779197 9.717342 9.487438 8.256490 27 H 8.855220 10.137745 11.263061 11.268309 10.143383 28 H 8.421204 9.531422 10.813843 11.114131 10.191376 16 17 18 19 20 16 C 0.000000 17 H 1.085131 0.000000 18 H 2.152245 2.458312 0.000000 19 H 3.402875 4.287373 2.484789 0.000000 20 H 3.878177 4.962990 4.302914 2.487988 0.000000 21 H 3.390798 4.294605 4.959914 4.309419 2.496330 22 O 3.645837 4.007601 5.750352 6.061966 4.810093 23 H 2.686166 2.059987 4.464133 6.050698 6.118845 24 H 4.903562 4.713380 7.013642 7.970874 7.107337 25 H 4.707169 3.824982 6.089754 8.016972 8.294169 26 H 7.123639 6.177128 8.300290 10.381199 10.753269 27 H 8.872528 8.030334 10.349401 12.247093 12.238867 28 H 8.814653 8.182897 10.634862 12.170236 11.679324 21 22 23 24 25 21 H 0.000000 22 O 2.422322 0.000000 23 H 4.634488 3.313578 0.000000 24 H 4.806580 2.414118 3.054602 0.000000 25 H 6.777958 5.136427 2.197779 3.836730 0.000000 26 H 9.184223 7.359921 4.655170 5.568544 2.461293 27 H 10.316873 8.146788 6.229119 5.895707 4.292859 28 H 9.460622 7.093021 6.231665 4.680397 4.964597 26 27 28 26 H 0.000000 27 H 2.486971 0.000000 28 H 4.302948 2.488597 0.000000 Stoichiometry C15H12O Framework group C1[X(C15H12O)] Deg. of freedom 78 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 -5.018405 -0.587448 0.115397 2 6 0 -5.238954 0.778643 -0.064588 3 6 0 -4.148697 1.643788 -0.207035 4 6 0 -2.850065 1.148392 -0.169228 5 6 0 -2.607998 -0.227850 0.012271 6 6 0 -3.716862 -1.083211 0.152460 7 1 0 -3.546204 -2.147906 0.291850 8 6 0 -1.267691 -0.809536 0.059188 9 6 0 -0.081290 -0.174287 -0.026815 10 6 0 1.183049 -0.949796 0.022526 11 6 0 2.493380 -0.214523 0.014228 12 6 0 3.657185 -0.965927 -0.217785 13 6 0 4.906351 -0.354069 -0.232569 14 6 0 5.014622 1.020819 -0.002406 15 6 0 3.867260 1.776437 0.242759 16 6 0 2.613614 1.164320 0.247101 17 1 0 1.736668 1.768107 0.456664 18 1 0 3.947201 2.843403 0.432530 19 1 0 5.990016 1.500171 -0.011106 20 1 0 5.797843 -0.946300 -0.420900 21 1 0 3.550691 -2.032839 -0.383432 22 8 0 1.172859 -2.179242 0.054890 23 1 0 -0.029272 0.901456 -0.154825 24 1 0 -1.220849 -1.891344 0.178346 25 1 0 -2.015372 1.833651 -0.283868 26 1 0 -4.315116 2.708242 -0.348918 27 1 0 -6.252328 1.169548 -0.094644 28 1 0 -5.859138 -1.266759 0.226172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7079101 0.1984937 0.1784855 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 0.3047524880D+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 **** 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 0.3047524880D+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 **** 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 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 **** 8 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 **** 9 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 **** 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 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 **** 13 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 **** 14 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 **** 15 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 **** 16 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 **** 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 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 **** 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 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 **** 25 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 **** 26 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 **** 27 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 **** 28 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 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 906.4151621298 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 4.45D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -654.037938190 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0097 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12321 -10.26754 -10.20838 -10.20710 -10.20164 Alpha occ. eigenvalues -- -10.20127 -10.20072 -10.20037 -10.20003 -10.19941 Alpha occ. eigenvalues -- -10.19901 -10.19811 -10.19673 -10.19453 -10.19218 Alpha occ. eigenvalues -- -10.19181 -1.02232 -0.86642 -0.85820 -0.80231 Alpha occ. eigenvalues -- -0.76452 -0.75445 -0.74972 -0.73779 -0.65883 Alpha occ. eigenvalues -- -0.62265 -0.61354 -0.60628 -0.57698 -0.53975 Alpha occ. eigenvalues -- -0.52339 -0.51331 -0.48133 -0.46704 -0.45710 Alpha occ. eigenvalues -- -0.45312 -0.44053 -0.42930 -0.42536 -0.41729 Alpha occ. eigenvalues -- -0.41592 -0.39948 -0.38019 -0.37852 -0.36206 Alpha occ. eigenvalues -- -0.35694 -0.35289 -0.34777 -0.34202 -0.30293 Alpha occ. eigenvalues -- -0.26018 -0.25710 -0.25374 -0.24387 -0.23196 Alpha virt. eigenvalues -- -0.07694 -0.02335 -0.00819 -0.00429 0.03389 Alpha virt. eigenvalues -- 0.08134 0.09079 0.09313 0.10546 0.13261 Alpha virt. eigenvalues -- 0.14523 0.15443 0.16170 0.16433 0.16885 Alpha virt. eigenvalues -- 0.17812 0.18442 0.18691 0.19941 0.22212 Alpha virt. eigenvalues -- 0.25201 0.26261 0.27292 0.29238 0.29662 Alpha virt. eigenvalues -- 0.30273 0.31355 0.33269 0.33947 0.35383 Alpha virt. eigenvalues -- 0.37979 0.41889 0.42257 0.46810 0.49815 Alpha virt. eigenvalues -- 0.51015 0.51918 0.53646 0.53870 0.54188 Alpha virt. eigenvalues -- 0.54477 0.54903 0.55833 0.56168 0.57141 Alpha virt. eigenvalues -- 0.57490 0.58033 0.58102 0.58819 0.59012 Alpha virt. eigenvalues -- 0.59742 0.60553 0.60790 0.61256 0.61575 Alpha virt. eigenvalues -- 0.62208 0.63059 0.64040 0.64571 0.65355 Alpha virt. eigenvalues -- 0.65841 0.68885 0.70313 0.72055 0.73443 Alpha virt. eigenvalues -- 0.76350 0.77880 0.78990 0.80110 0.81824 Alpha virt. eigenvalues -- 0.82916 0.83168 0.83563 0.84102 0.84679 Alpha virt. eigenvalues -- 0.86145 0.86802 0.88827 0.90309 0.90674 Alpha virt. eigenvalues -- 0.91660 0.92958 0.93571 0.95253 0.96800 Alpha virt. eigenvalues -- 0.97452 0.99503 1.00438 1.02339 1.03063 Alpha virt. eigenvalues -- 1.05728 1.07170 1.08163 1.11322 1.13527 Alpha virt. eigenvalues -- 1.14395 1.16391 1.17021 1.18239 1.21448 Alpha virt. eigenvalues -- 1.22221 1.24065 1.25013 1.26424 1.29666 Alpha virt. eigenvalues -- 1.30077 1.34366 1.35545 1.40727 1.42234 Alpha virt. eigenvalues -- 1.42819 1.43026 1.43689 1.44808 1.45805 Alpha virt. eigenvalues -- 1.46848 1.48191 1.48424 1.48685 1.50237 Alpha virt. eigenvalues -- 1.50808 1.51148 1.57744 1.58732 1.67414 Alpha virt. eigenvalues -- 1.72803 1.76798 1.78474 1.78707 1.80989 Alpha virt. eigenvalues -- 1.81241 1.82554 1.82918 1.86335 1.88789 Alpha virt. eigenvalues -- 1.89281 1.90689 1.91496 1.92925 1.95860 Alpha virt. eigenvalues -- 1.96679 1.98366 2.00869 2.03475 2.04571 Alpha virt. eigenvalues -- 2.05938 2.08042 2.09011 2.13128 2.13457 Alpha virt. eigenvalues -- 2.13938 2.14360 2.15353 2.16996 2.17835 Alpha virt. eigenvalues -- 2.21279 2.24442 2.25760 2.27629 2.28988 Alpha virt. eigenvalues -- 2.30203 2.30490 2.31532 2.37599 2.38528 Alpha virt. eigenvalues -- 2.44053 2.47817 2.50148 2.53777 2.57532 Alpha virt. eigenvalues -- 2.58375 2.59597 2.61114 2.64653 2.65029 Alpha virt. eigenvalues -- 2.65339 2.68417 2.70757 2.73085 2.74181 Alpha virt. eigenvalues -- 2.74992 2.75099 2.75985 2.81955 2.89703 Alpha virt. eigenvalues -- 2.91141 2.96377 2.97889 3.09328 3.14478 Alpha virt. eigenvalues -- 3.22249 3.40858 3.43017 3.96235 4.07224 Alpha virt. eigenvalues -- 4.08337 4.09166 4.10869 4.11274 4.13538 Alpha virt. eigenvalues -- 4.18366 4.28436 4.31957 4.32337 4.36451 Alpha virt. eigenvalues -- 4.42768 4.54967 4.69784 4.73445 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.12321 -10.26754 -10.20838 -10.20710 -10.20164 1 1 C 1S 0.00000 0.00000 0.00091 -0.00019 0.10579 2 2S 0.00002 -0.00001 0.00011 -0.00009 0.00464 3 2PX 0.00000 0.00000 -0.00002 -0.00002 0.00001 4 2PY 0.00001 0.00001 0.00001 0.00001 -0.00033 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 6 3S -0.00020 0.00026 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0.00188 255 24 H 1S 0.00000 0.00000 -0.00012 -0.00020 0.00003 256 2S -0.00014 0.00001 0.00354 0.01491 -0.00045 257 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 258 2S 0.00000 0.00000 0.00000 0.00000 0.00000 259 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 260 2S 0.00000 0.00000 0.00000 0.00000 0.00000 261 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 262 2S 0.00000 0.00000 0.00000 0.00000 0.00000 263 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 264 2S 0.00000 0.00000 0.00000 0.00000 0.00000 246 247 248 249 250 246 3PZ 0.25207 247 4XX 0.00000 0.00057 248 4YY 0.00000 -0.00007 0.00291 249 4ZZ 0.00000 0.00015 -0.00009 0.00039 250 4XY 0.00000 0.00000 0.00000 0.00000 0.00164 251 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 252 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 253 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 254 2S -0.00002 0.00000 0.00002 0.00000 0.00000 255 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 256 2S 0.00006 0.00006 -0.00014 -0.00001 0.00003 257 25 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 258 2S 0.00000 0.00000 0.00000 0.00000 0.00000 259 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 260 2S 0.00000 0.00000 0.00000 0.00000 0.00000 261 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 262 2S 0.00000 0.00000 0.00000 0.00000 0.00000 263 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 264 2S 0.00000 0.00000 0.00000 0.00000 0.00000 251 252 253 254 255 251 4XZ 0.00002 252 4YZ 0.00000 0.00206 253 23 H 1S 0.00000 0.00000 0.21907 254 2S 0.00000 0.00000 0.11000 0.15464 255 24 H 1S 0.00000 0.00000 0.00000 0.00048 0.21470 256 2S 0.00000 0.00000 0.00046 0.00501 0.09953 257 25 H 1S 0.00000 0.00000 -0.00001 0.00049 0.00000 258 2S 0.00000 0.00000 0.00054 0.00326 0.00000 259 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 260 2S 0.00000 0.00000 0.00000 0.00001 0.00000 261 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 262 2S 0.00000 0.00000 0.00000 0.00000 0.00000 263 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 264 2S 0.00000 0.00000 0.00000 0.00000 0.00000 256 257 258 259 260 256 2S 0.14692 257 25 H 1S 0.00000 0.21873 258 2S -0.00002 0.11200 0.15769 259 26 H 1S 0.00000 -0.00001 -0.00082 0.21717 260 2S 0.00000 -0.00090 -0.00377 0.11100 0.14991 261 27 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00081 262 2S 0.00000 0.00000 -0.00017 -0.00079 -0.00374 263 28 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 264 2S -0.00001 0.00000 0.00002 0.00000 -0.00018 261 262 263 264 261 27 H 1S 0.21711 262 2S 0.11097 0.15040 263 28 H 1S -0.00001 -0.00080 0.21700 264 2S -0.00081 -0.00374 0.11048 0.14863 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71108 3 2PX 0.75712 4 2PY 0.75517 5 2PZ 0.56614 6 3S 0.51754 7 3PX 0.21526 8 3PY 0.18785 9 3PZ 0.42024 10 4XX 0.00716 11 4YY 0.00364 12 4ZZ -0.02388 13 4XY 0.01432 14 4XZ 0.00381 15 4YZ 0.00451 16 2 C 1S 1.99189 17 2S 0.71307 18 2PX 0.75420 19 2PY 0.75844 20 2PZ 0.55910 21 3S 0.51621 22 3PX 0.22080 23 3PY 0.18502 24 3PZ 0.41522 25 4XX 0.01192 26 4YY 0.00087 27 4ZZ -0.02382 28 4XY 0.01241 29 4XZ 0.00268 30 4YZ 0.00553 31 3 C 1S 1.99189 32 2S 0.71122 33 2PX 0.76208 34 2PY 0.74925 35 2PZ 0.56591 36 3S 0.51763 37 3PX 0.16838 38 3PY 0.23353 39 3PZ 0.42191 40 4XX 0.00072 41 4YY 0.01326 42 4ZZ -0.02386 43 4XY 0.01095 44 4XZ 0.00614 45 4YZ 0.00239 46 4 C 1S 1.99190 47 2S 0.71102 48 2PX 0.76028 49 2PY 0.75067 50 2PZ 0.56548 51 3S 0.52512 52 3PX 0.20051 53 3PY 0.23618 54 3PZ 0.41934 55 4XX 0.00718 56 4YY 0.00413 57 4ZZ -0.02392 58 4XY 0.01416 59 4XZ 0.00396 60 4YZ 0.00436 61 5 C 1S 1.99191 62 2S 0.71396 63 2PX 0.74893 64 2PY 0.76084 65 2PZ 0.57862 66 3S 0.45442 67 3PX 0.14485 68 3PY 0.03969 69 3PZ 0.39052 70 4XX 0.00339 71 4YY 0.00132 72 4ZZ -0.02298 73 4XY 0.01390 74 4XZ 0.00553 75 4YZ 0.00585 76 6 C 1S 1.99192 77 2S 0.71289 78 2PX 0.76659 79 2PY 0.74610 80 2PZ 0.55916 81 3S 0.53131 82 3PX 0.20184 83 3PY 0.24207 84 3PZ 0.42429 85 4XX 0.00153 86 4YY 0.01279 87 4ZZ -0.02394 88 4XY 0.01106 89 4XZ 0.00622 90 4YZ 0.00223 91 7 H 1S 0.53249 92 2S 0.32567 93 8 C 1S 1.99193 94 2S 0.71857 95 2PX 0.76815 96 2PY 0.76467 97 2PZ 0.51997 98 3S 0.54629 99 3PX 0.21240 100 3PY 0.24190 101 3PZ 0.37942 102 4XX 0.00453 103 4YY 0.01139 104 4ZZ -0.02425 105 4XY 0.00944 106 4XZ 0.00765 107 4YZ 0.00174 108 9 C 1S 1.99187 109 2S 0.70546 110 2PX 0.75383 111 2PY 0.74167 112 2PZ 0.58891 113 3S 0.53474 114 3PX 0.19996 115 3PY 0.22580 116 3PZ 0.45230 117 4XX 0.00312 118 4YY 0.01250 119 4ZZ -0.02353 120 4XY 0.00994 121 4XZ 0.00393 122 4YZ 0.00193 123 10 C 1S 1.99228 124 2S 0.72665 125 2PX 0.74921 126 2PY 0.73613 127 2PZ 0.48056 128 3S 0.41636 129 3PX 0.16057 130 3PY 0.00925 131 3PZ 0.30688 132 4XX -0.00185 133 4YY 0.01123 134 4ZZ -0.02708 135 4XY 0.04039 136 4XZ 0.00546 137 4YZ 0.01642 138 11 C 1S 1.99193 139 2S 0.71308 140 2PX 0.74489 141 2PY 0.75679 142 2PZ 0.58556 143 3S 0.49078 144 3PX 0.14652 145 3PY 0.09124 146 3PZ 0.40474 147 4XX 0.00308 148 4YY 0.00157 149 4ZZ -0.02190 150 4XY 0.01323 151 4XZ 0.00397 152 4YZ 0.00577 153 12 C 1S 1.99192 154 2S 0.71411 155 2PX 0.76107 156 2PY 0.76239 157 2PZ 0.55061 158 3S 0.53552 159 3PX 0.18654 160 3PY 0.24353 161 3PZ 0.39808 162 4XX 0.00065 163 4YY 0.01279 164 4ZZ -0.02333 165 4XY 0.01088 166 4XZ 0.00615 167 4YZ 0.00262 168 13 C 1S 1.99190 169 2S 0.71069 170 2PX 0.75636 171 2PY 0.75212 172 2PZ 0.56970 173 3S 0.52128 174 3PX 0.22413 175 3PY 0.17951 176 3PZ 0.41913 177 4XX 0.00833 178 4YY 0.00225 179 4ZZ -0.02329 180 4XY 0.01364 181 4XZ 0.00376 182 4YZ 0.00480 183 14 C 1S 1.99190 184 2S 0.71401 185 2PX 0.75400 186 2PY 0.75673 187 2PZ 0.55897 188 3S 0.51627 189 3PX 0.21732 190 3PY 0.19236 191 3PZ 0.40736 192 4XX 0.01033 193 4YY 0.00114 194 4ZZ -0.02331 195 4XY 0.01301 196 4XZ 0.00305 197 4YZ 0.00535 198 15 C 1S 1.99189 199 2S 0.71059 200 2PX 0.75912 201 2PY 0.74560 202 2PZ 0.57396 203 3S 0.51843 204 3PX 0.16888 205 3PY 0.23832 206 3PZ 0.42132 207 4XX 0.00039 208 4YY 0.01302 209 4ZZ -0.02319 210 4XY 0.01054 211 4XZ 0.00599 212 4YZ 0.00266 213 16 C 1S 1.99191 214 2S 0.71178 215 2PX 0.75755 216 2PY 0.75167 217 2PZ 0.56489 218 3S 0.52259 219 3PX 0.20747 220 3PY 0.24136 221 3PZ 0.41366 222 4XX 0.00766 223 4YY 0.00292 224 4ZZ -0.02327 225 4XY 0.01358 226 4XZ 0.00402 227 4YZ 0.00515 228 17 H 1S 0.53570 229 2S 0.32943 230 18 H 1S 0.53308 231 2S 0.33306 232 19 H 1S 0.53309 233 2S 0.33126 234 20 H 1S 0.53275 235 2S 0.33042 236 21 H 1S 0.52673 237 2S 0.31027 238 22 O 1S 1.99237 239 2S 0.90438 240 2PX 1.13013 241 2PY 0.91669 242 2PZ 0.81920 243 3S 1.06405 244 3PX 0.67913 245 3PY 0.45047 246 3PZ 0.54373 247 4XX -0.01506 248 4YY -0.00023 249 4ZZ -0.00986 250 4XY 0.00673 251 4XZ 0.00013 252 4YZ 0.00996 253 23 H 1S 0.53591 254 2S 0.32852 255 24 H 1S 0.52658 256 2S 0.30533 257 25 H 1S 0.53505 258 2S 0.33248 259 26 H 1S 0.53301 260 2S 0.33102 261 27 H 1S 0.53284 262 2S 0.33039 263 28 H 1S 0.53269 264 2S 0.32967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.879211 0.546214 -0.025025 -0.042505 -0.012878 0.504189 2 C 0.546214 4.855548 0.540741 -0.036040 -0.033647 -0.034051 3 C -0.025025 0.540741 4.869848 0.523790 -0.011490 -0.046382 4 C -0.042505 -0.036040 0.523790 5.006852 0.523270 -0.064215 5 C -0.012878 -0.033647 -0.011490 0.523270 4.653551 0.507612 6 C 0.504189 -0.034051 -0.046382 -0.064215 0.507612 5.026789 7 H -0.044937 0.004671 0.000316 0.005898 -0.043998 0.356112 8 C 0.007024 0.000437 0.006881 -0.058498 0.345651 -0.037198 9 C -0.000308 0.000023 0.000029 -0.015345 -0.022459 0.007704 10 C 0.000001 0.000000 -0.000003 0.000374 0.004528 -0.000255 11 C 0.000000 0.000000 0.000000 0.000003 -0.000061 -0.000001 12 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000003 -0.000009 0.000000 17 H 0.000000 0.000000 0.000000 -0.000005 -0.000014 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000005 0.001297 -0.000033 23 H 0.000008 -0.000006 0.000070 0.003258 -0.009376 0.000096 24 H 0.000311 -0.000009 -0.000120 0.005808 -0.040662 -0.008717 25 H 0.000208 0.004878 -0.047717 0.350731 -0.037749 0.006384 26 H 0.004475 -0.042430 0.358509 -0.038542 0.003300 0.000831 27 H -0.042323 0.359666 -0.042533 0.004737 0.000632 0.004648 28 H 0.358184 -0.042447 0.004493 0.000817 0.003254 -0.037462 7 8 9 10 11 12 1 C -0.044937 0.007024 -0.000308 0.000001 0.000000 0.000000 2 C 0.004671 0.000437 0.000023 0.000000 0.000000 0.000000 3 C 0.000316 0.006881 0.000029 -0.000003 0.000000 0.000000 4 C 0.005898 -0.058498 -0.015345 0.000374 0.000003 0.000000 5 C -0.043998 0.345651 -0.022459 0.004528 -0.000061 -0.000001 6 C 0.356112 -0.037198 0.007704 -0.000255 -0.000001 0.000000 7 H 0.587495 -0.008646 0.000307 -0.000003 0.000000 0.000000 8 C -0.008646 5.094176 0.491688 0.006148 0.010064 -0.000384 9 C 0.000307 0.491688 5.387200 0.286254 -0.102135 0.012019 10 C -0.000003 0.006148 0.286254 4.579260 0.291980 -0.027462 11 C 0.000000 0.010064 -0.102135 0.291980 4.985308 0.481742 12 C 0.000000 -0.000384 0.012019 -0.027462 0.481742 5.017113 13 C 0.000000 0.000001 -0.000144 0.005778 -0.020522 0.496002 14 C 0.000000 0.000001 -0.000018 0.000356 -0.034597 -0.031484 15 C 0.000000 -0.000004 -0.000041 0.004880 -0.013100 -0.041766 16 C 0.000000 0.000384 -0.009330 -0.040302 0.507842 -0.078639 17 H 0.000000 0.000094 0.005755 -0.011303 -0.039073 0.006198 18 H 0.000000 0.000000 0.000014 -0.000138 0.003319 0.000828 19 H 0.000000 0.000000 0.000000 0.000007 0.000611 0.004372 20 H 0.000000 0.000000 0.000002 -0.000139 0.003385 -0.039283 21 H 0.000000 -0.000024 0.000972 -0.010874 -0.044190 0.354705 22 O -0.000003 0.002880 -0.116950 0.570232 -0.094468 -0.000048 23 H 0.000008 -0.047455 0.338748 -0.029122 -0.006063 -0.000336 24 H 0.006617 0.354916 -0.067359 -0.007854 0.001196 -0.000032 25 H -0.000166 -0.013971 0.005786 0.000122 0.000011 0.000000 26 H 0.000017 -0.000183 0.000004 0.000000 0.000000 0.000000 27 H -0.000173 0.000004 0.000000 0.000000 0.000000 0.000000 28 H -0.005355 -0.000190 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000003 -0.000005 0.000000 5 C 0.000000 0.000000 0.000000 -0.000009 -0.000014 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000001 0.000001 -0.000004 0.000384 0.000094 0.000000 9 C -0.000144 -0.000018 -0.000041 -0.009330 0.005755 0.000014 10 C 0.005778 0.000356 0.004880 -0.040302 -0.011303 -0.000138 11 C -0.020522 -0.034597 -0.013100 0.507842 -0.039073 0.003319 12 C 0.496002 -0.031484 -0.041766 -0.078639 0.006198 0.000828 13 C 4.905671 0.535644 -0.026866 -0.040346 0.000319 0.004517 14 C 0.535644 4.852858 0.549703 -0.036420 0.004694 -0.042548 15 C -0.026866 0.549703 4.871162 0.518188 -0.045396 0.358221 16 C -0.040346 -0.036420 0.518188 5.023518 0.347794 -0.039147 17 H 0.000319 0.004694 -0.045396 0.347794 0.598070 -0.005410 18 H 0.004517 -0.042548 0.358221 -0.039147 -0.005410 0.592074 19 H -0.042743 0.359702 -0.042636 0.004865 -0.000179 -0.005425 20 H 0.360270 -0.043808 0.004578 0.000792 0.000017 -0.000178 21 H -0.044231 0.004407 0.000231 0.006302 -0.000149 0.000017 22 O 0.000970 -0.000012 -0.000053 0.003880 -0.000022 0.000000 23 H -0.000004 -0.000005 0.000422 0.003604 0.003726 -0.000004 24 H 0.000000 0.000000 0.000001 -0.000023 -0.000005 0.000000 25 H 0.000000 0.000000 0.000000 -0.000023 0.000018 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000008 0.000311 2 C 0.000000 0.000000 0.000000 0.000000 -0.000006 -0.000009 3 C 0.000000 0.000000 0.000000 0.000000 0.000070 -0.000120 4 C 0.000000 0.000000 0.000000 0.000005 0.003258 0.005808 5 C 0.000000 0.000000 0.000000 0.001297 -0.009376 -0.040662 6 C 0.000000 0.000000 0.000000 -0.000033 0.000096 -0.008717 7 H 0.000000 0.000000 0.000000 -0.000003 0.000008 0.006617 8 C 0.000000 0.000000 -0.000024 0.002880 -0.047455 0.354916 9 C 0.000000 0.000002 0.000972 -0.116950 0.338748 -0.067359 10 C 0.000007 -0.000139 -0.010874 0.570232 -0.029122 -0.007854 11 C 0.000611 0.003385 -0.044190 -0.094468 -0.006063 0.001196 12 C 0.004372 -0.039283 0.354705 -0.000048 -0.000336 -0.000032 13 C -0.042743 0.360270 -0.044231 0.000970 -0.000004 0.000000 14 C 0.359702 -0.043808 0.004407 -0.000012 -0.000005 0.000000 15 C -0.042636 0.004578 0.000231 -0.000053 0.000422 0.000001 16 C 0.004865 0.000792 0.006302 0.003880 0.003604 -0.000023 17 H -0.000179 0.000017 -0.000149 -0.000022 0.003726 -0.000005 18 H -0.005425 -0.000178 0.000017 0.000000 -0.000004 0.000000 19 H 0.591301 -0.005381 -0.000152 0.000000 0.000000 0.000000 20 H -0.005381 0.587631 -0.004721 0.000002 0.000000 0.000000 21 H -0.000152 -0.004721 0.556218 0.018532 -0.000029 -0.000013 22 O 0.000000 0.000002 0.018532 8.081417 0.002944 0.021260 23 H 0.000000 0.000000 -0.000029 0.002944 0.593718 0.005948 24 H 0.000000 0.000000 -0.000013 0.021260 0.005948 0.560671 25 H 0.000000 0.000000 0.000000 0.000002 0.004279 -0.000017 26 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000002 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000007 25 26 27 28 1 C 0.000208 0.004475 -0.042323 0.358184 2 C 0.004878 -0.042430 0.359666 -0.042447 3 C -0.047717 0.358509 -0.042533 0.004493 4 C 0.350731 -0.038542 0.004737 0.000817 5 C -0.037749 0.003300 0.000632 0.003254 6 C 0.006384 0.000831 0.004648 -0.037462 7 H -0.000166 0.000017 -0.000173 -0.005355 8 C -0.013971 -0.000183 0.000004 -0.000190 9 C 0.005786 0.000004 0.000000 0.000002 10 C 0.000122 0.000000 0.000000 0.000000 11 C 0.000011 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 16 C -0.000023 0.000000 0.000000 0.000000 17 H 0.000018 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 O 0.000002 0.000000 0.000000 0.000000 23 H 0.004279 0.000005 0.000000 0.000000 24 H -0.000017 0.000002 0.000000 -0.000007 25 H 0.600422 -0.005499 -0.000175 0.000017 26 H -0.005499 0.589076 -0.005349 -0.000182 27 H -0.000175 -0.005349 0.589456 -0.005360 28 H 0.000017 -0.000182 -0.005360 0.586595 Mulliken charges: 1 1 C -0.131849 2 C -0.123548 3 C -0.131407 4 C -0.170396 5 C 0.169248 6 C -0.186052 7 H 0.141842 8 C -0.153797 9 C -0.202416 10 C 0.377538 11 C 0.068750 12 C -0.153542 13 C -0.134315 14 C -0.118473 15 C -0.137525 16 C -0.172933 17 H 0.134872 18 H 0.133859 19 H 0.135658 20 H 0.136834 21 H 0.162999 22 O -0.491833 23 H 0.135564 24 H 0.168088 25 H 0.132460 26 H 0.135962 27 H 0.136770 28 H 0.137643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005794 2 C 0.013222 3 C 0.004555 4 C -0.037936 5 C 0.169248 6 C -0.044211 8 C 0.014292 9 C -0.066852 10 C 0.377538 11 C 0.068750 12 C 0.009457 13 C 0.002519 14 C 0.017185 15 C -0.003666 16 C -0.038061 22 O -0.491833 Electronic spatial extent (au): = 5704.3212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0462 Y= 2.8643 Z= -0.0874 Tot= 3.0506 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4975 YY= -88.9960 ZZ= -96.7432 XY= 3.8931 XZ= -0.9976 YZ= 0.2688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9147 YY= -3.5838 ZZ= -11.3309 XY= 3.8931 XZ= -0.9976 YZ= 0.2688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4351 YYY= 17.0852 ZZZ= 0.3831 XYY= -10.4579 XXY= 4.4362 XXZ= -4.0232 XZZ= 3.8072 YZZ= -5.3848 YYZ= 0.1994 XYZ= 9.0746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5933.9084 YYYY= -847.0459 ZZZZ= -114.7496 XXXY= -0.6348 XXXZ= -39.6545 YYYX= 20.3286 YYYZ= 2.1137 ZZZX= -0.6775 ZZZY= -0.5075 XXYY= -1162.6003 XXZZ= -1271.1148 YYZZ= -168.6764 XXYZ= 1.2185 YYXZ= 3.9198 ZZXY= -6.3333 N-N= 9.064151621298D+02 E-N=-3.330017455638D+03 KE= 6.477235942507D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.123211 29.025417 2 O -10.267542 15.886705 3 O -10.208381 15.879542 4 O -10.207098 15.881212 5 O -10.201640 15.877223 6 O -10.201265 15.878574 7 O -10.200720 15.878684 8 O -10.200371 15.878493 9 O -10.200033 15.884549 10 O -10.199409 15.878908 11 O -10.199013 15.883914 12 O -10.198109 15.881099 13 O -10.196735 15.882289 14 O -10.194533 15.879819 15 O -10.192178 15.879755 16 O -10.191810 15.881790 17 O -1.022316 2.609337 18 O -0.866416 1.489530 19 O -0.858195 1.508508 20 O -0.802309 1.582619 21 O -0.764518 1.628289 22 O -0.754449 1.597767 23 O -0.749723 1.607621 24 O -0.737794 1.656105 25 O -0.658827 1.590259 26 O -0.622649 1.501985 27 O -0.613545 1.447479 28 O -0.606281 1.489604 29 O -0.576976 1.463896 30 O -0.539748 1.189649 31 O -0.523386 1.206377 32 O -0.513313 1.193254 33 O -0.481332 1.364994 34 O -0.467037 1.426591 35 O -0.457103 1.376571 36 O -0.453117 1.470726 37 O -0.440534 1.393262 38 O -0.429303 1.253960 39 O -0.425359 1.235777 40 O -0.417295 1.822286 41 O -0.415921 1.463717 42 O -0.399477 1.285184 43 O -0.380193 0.951173 44 O -0.378517 1.440361 45 O -0.362063 1.477154 46 O -0.356935 1.178621 47 O -0.352894 1.536502 48 O -0.347769 1.409085 49 O -0.342017 1.475586 50 O -0.302931 1.166208 51 O -0.260180 1.121484 52 O -0.257099 1.173258 53 O -0.253743 1.333279 54 O -0.243874 2.202349 55 O -0.231958 1.303414 56 V -0.076945 1.503476 57 V -0.023353 1.410307 58 V -0.008188 1.358180 59 V -0.004292 1.359906 60 V 0.033894 1.542885 61 V 0.081343 0.981160 62 V 0.090788 1.225762 63 V 0.093131 1.421815 64 V 0.105456 0.975968 65 V 0.132608 1.029478 66 V 0.145227 1.034074 67 V 0.154435 1.064020 68 V 0.161695 1.187180 69 V 0.164333 1.660599 70 V 0.168853 1.219625 71 V 0.178123 1.773031 72 V 0.184423 1.322868 73 V 0.186907 1.204151 74 V 0.199409 1.294767 75 V 0.222123 1.837014 76 V 0.252006 1.606298 77 V 0.262615 1.745683 78 V 0.272917 1.813630 79 V 0.292383 1.494084 80 V 0.296620 1.650591 81 V 0.302730 1.538715 82 V 0.313547 1.843170 83 V 0.332694 1.933567 84 V 0.339467 1.790729 85 V 0.353829 1.663111 86 V 0.379792 2.224179 87 V 0.418888 1.771948 88 V 0.422572 1.851179 89 V 0.468101 1.957686 90 V 0.498151 2.031201 91 V 0.510153 2.011514 92 V 0.519178 2.060310 93 V 0.536460 2.085201 94 V 0.538699 2.498531 95 V 0.541881 2.389863 96 V 0.544769 1.838816 97 V 0.549035 2.085570 98 V 0.558325 2.045649 99 V 0.561684 1.998155 100 V 0.571409 2.229375 101 V 0.574895 2.117054 102 V 0.580326 2.232960 103 V 0.581024 2.101803 104 V 0.588188 2.197306 105 V 0.590118 2.103773 106 V 0.597416 2.200210 107 V 0.605534 2.082456 108 V 0.607900 2.077323 109 V 0.612560 2.035140 110 V 0.615745 2.057558 111 V 0.622079 2.141613 112 V 0.630590 2.145614 113 V 0.640398 2.051532 114 V 0.645707 2.296871 115 V 0.653549 2.177230 116 V 0.658413 2.231074 117 V 0.688848 2.232974 118 V 0.703129 3.128372 119 V 0.720547 2.232471 120 V 0.734433 2.225135 121 V 0.763498 2.256070 122 V 0.778802 2.468056 123 V 0.789902 2.290457 124 V 0.801095 2.714440 125 V 0.818235 2.754115 126 V 0.829159 2.783192 127 V 0.831678 2.744094 128 V 0.835631 2.732156 129 V 0.841020 2.695996 130 V 0.846785 2.584215 131 V 0.861453 2.432707 132 V 0.868024 2.781461 133 V 0.888274 2.468362 134 V 0.903092 2.539751 135 V 0.906744 2.522430 136 V 0.916598 2.571442 137 V 0.929579 2.609378 138 V 0.935707 2.672843 139 V 0.952532 2.508943 140 V 0.968005 2.609362 141 V 0.974517 2.408537 142 V 0.995032 2.656999 143 V 1.004375 2.483468 144 V 1.023388 2.826589 145 V 1.030633 2.190345 146 V 1.057276 2.651024 147 V 1.071704 2.396401 148 V 1.081634 2.325970 149 V 1.113224 2.379150 150 V 1.135267 2.351685 151 V 1.143953 2.343498 152 V 1.163905 2.480085 153 V 1.170207 2.395764 154 V 1.182395 2.389094 155 V 1.214479 2.519521 156 V 1.222215 2.662443 157 V 1.240651 2.469779 158 V 1.250127 2.475691 159 V 1.264236 2.460286 160 V 1.296663 2.525601 161 V 1.300773 2.846220 162 V 1.343660 2.621707 163 V 1.355447 2.605448 164 V 1.407270 2.550213 165 V 1.422344 2.593302 166 V 1.428186 2.595146 167 V 1.430255 2.569558 168 V 1.436886 2.606601 169 V 1.448075 2.619435 170 V 1.458049 2.595998 171 V 1.468484 2.654563 172 V 1.481909 2.670939 173 V 1.484240 2.673773 174 V 1.486852 2.672307 175 V 1.502369 2.690916 176 V 1.508083 2.689944 177 V 1.511485 2.722593 178 V 1.577444 2.788881 179 V 1.587320 2.850532 180 V 1.674136 2.908219 181 V 1.728029 3.225032 182 V 1.767979 2.868124 183 V 1.784743 3.210647 184 V 1.787074 3.138960 185 V 1.809887 3.213758 186 V 1.812408 3.247670 187 V 1.825536 2.980258 188 V 1.829182 3.212026 189 V 1.863346 3.063141 190 V 1.887891 3.122173 191 V 1.892807 3.114990 192 V 1.906892 3.362819 193 V 1.914960 3.334953 194 V 1.929246 3.089940 195 V 1.958598 3.431123 196 V 1.966788 3.495275 197 V 1.983657 3.486371 198 V 2.008687 3.419321 199 V 2.034754 3.579127 200 V 2.045709 3.592042 201 V 2.059375 3.561299 202 V 2.080420 3.298806 203 V 2.090110 3.512189 204 V 2.131278 3.335814 205 V 2.134574 3.575083 206 V 2.139382 3.375025 207 V 2.143597 3.546042 208 V 2.153534 3.566180 209 V 2.169960 3.539811 210 V 2.178348 3.414690 211 V 2.212787 3.639985 212 V 2.244425 3.473106 213 V 2.257597 3.507618 214 V 2.276291 3.662858 215 V 2.289881 3.584109 216 V 2.302034 3.561158 217 V 2.304904 3.561920 218 V 2.315323 3.575132 219 V 2.375993 3.677615 220 V 2.385282 4.125899 221 V 2.440528 3.763170 222 V 2.478168 3.758913 223 V 2.501477 3.958912 224 V 2.537769 4.046720 225 V 2.575317 4.201882 226 V 2.583748 4.064712 227 V 2.595967 4.118136 228 V 2.611142 3.969287 229 V 2.646526 4.106006 230 V 2.650295 4.209230 231 V 2.653395 4.297497 232 V 2.684169 4.010169 233 V 2.707573 4.213043 234 V 2.730849 4.305820 235 V 2.741807 4.541320 236 V 2.749919 4.543877 237 V 2.750991 4.550346 238 V 2.759846 4.556444 239 V 2.819550 4.556812 240 V 2.897027 4.744715 241 V 2.911405 4.596463 242 V 2.963766 4.780514 243 V 2.978889 4.909548 244 V 3.093285 4.879616 245 V 3.144783 5.088919 246 V 3.222489 5.098442 247 V 3.408583 5.247784 248 V 3.430167 5.264826 249 V 3.962351 10.139583 250 V 4.072244 10.207351 251 V 4.083371 10.205676 252 V 4.091659 10.204977 253 V 4.108687 10.189471 254 V 4.112744 10.193620 255 V 4.135379 10.222160 256 V 4.183660 10.184148 257 V 4.284363 10.217901 258 V 4.319567 10.141232 259 V 4.323371 10.141005 260 V 4.364512 10.470664 261 V 4.427685 10.349029 262 V 4.549669 10.828587 263 V 4.697839 10.416645 264 V 4.734449 10.464790 Total kinetic energy from orbitals= 6.477235942507D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/351359/Gau-18686.EIn" output file "/scratch/webmo-13362/351359/Gau-18686.EOu" message file "/scratch/webmo-13362/351359/Gau-18686.EMs" fchk file "/scratch/webmo-13362/351359/Gau-18686.EFC" mat. el file "/scratch/webmo-13362/351359/Gau-18686.EUF" Writing Wrt12E file "/scratch/webmo-13362/351359/Gau-18686.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 34980 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C15H12O chalcone C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19908 2 C 1 s Val( 2s) 0.96770 -0.09892 3 C 1 s Ryd( 3s) 0.00050 1.31756 4 C 1 s Ryd( 4s) 0.00005 3.93989 5 C 1 px Val( 2p) 1.14289 -0.02867 6 C 1 px Ryd( 3p) 0.00471 0.94368 7 C 1 py Val( 2p) 1.11308 -0.02241 8 C 1 py Ryd( 3p) 0.00452 0.86534 9 C 1 pz Val( 2p) 0.99722 -0.10697 10 C 1 pz Ryd( 3p) 0.00065 0.62213 11 C 1 dxy Ryd( 3d) 0.00103 2.34166 12 C 1 dxz Ryd( 3d) 0.00043 1.85963 13 C 1 dyz Ryd( 3d) 0.00048 1.90904 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.36870 15 C 1 dz2 Ryd( 3d) 0.00072 2.22368 16 C 2 s Cor( 1s) 2.00000 -10.20153 17 C 2 s Val( 2s) 0.97161 -0.10332 18 C 2 s Ryd( 3s) 0.00044 1.28856 19 C 2 s Ryd( 4s) 0.00005 3.96309 20 C 2 px Val( 2p) 1.17828 -0.04299 21 C 2 px Ryd( 3p) 0.00487 1.06138 22 C 2 py Val( 2p) 1.07461 -0.01018 23 C 2 py Ryd( 3p) 0.00398 0.74188 24 C 2 pz Val( 2p) 0.98277 -0.10749 25 C 2 pz Ryd( 3p) 0.00076 0.61732 26 C 2 dxy Ryd( 3d) 0.00092 2.35026 27 C 2 dxz Ryd( 3d) 0.00037 1.81841 28 C 2 dyz Ryd( 3d) 0.00052 1.94684 29 C 2 dx2y2 Ryd( 3d) 0.00094 2.34770 30 C 2 dz2 Ryd( 3d) 0.00073 2.21228 31 C 3 s Cor( 1s) 2.00000 -10.20012 32 C 3 s Val( 2s) 0.96776 -0.10005 33 C 3 s Ryd( 3s) 0.00053 1.29231 34 C 3 s Ryd( 4s) 0.00005 3.96499 35 C 3 px Val( 2p) 1.06209 -0.00227 36 C 3 px Ryd( 3p) 0.00412 0.70235 37 C 3 py Val( 2p) 1.19149 -0.04986 38 C 3 py Ryd( 3p) 0.00512 1.10502 39 C 3 pz Val( 2p) 0.99855 -0.10815 40 C 3 pz Ryd( 3p) 0.00064 0.62443 41 C 3 dxy Ryd( 3d) 0.00081 2.36536 42 C 3 dxz Ryd( 3d) 0.00055 1.94650 43 C 3 dyz Ryd( 3d) 0.00039 1.81951 44 C 3 dx2y2 Ryd( 3d) 0.00102 2.34733 45 C 3 dz2 Ryd( 3d) 0.00071 2.21859 46 C 4 s Cor( 1s) 2.00000 -10.20118 47 C 4 s Val( 2s) 0.95661 -0.09125 48 C 4 s Ryd( 3s) 0.00047 1.25945 49 C 4 s Ryd( 4s) 0.00006 4.02815 50 C 4 px Val( 2p) 1.14303 -0.03281 51 C 4 px Ryd( 3p) 0.00375 1.01655 52 C 4 py Val( 2p) 1.10349 -0.01695 53 C 4 py Ryd( 3p) 0.00391 0.89563 54 C 4 pz Val( 2p) 0.98351 -0.10847 55 C 4 pz Ryd( 3p) 0.00052 0.62933 56 C 4 dxy Ryd( 3d) 0.00103 2.37551 57 C 4 dxz Ryd( 3d) 0.00045 1.85952 58 C 4 dyz Ryd( 3d) 0.00042 1.91207 59 C 4 dx2y2 Ryd( 3d) 0.00080 2.38984 60 C 4 dz2 Ryd( 3d) 0.00070 2.23817 61 C 5 s Cor( 1s) 2.00000 -10.20831 62 C 5 s Val( 2s) 0.88785 -0.06242 63 C 5 s Ryd( 3s) 0.00024 1.04662 64 C 5 s Ryd( 4s) 0.00008 4.25721 65 C 5 px Val( 2p) 1.07839 -0.01577 66 C 5 px Ryd( 3p) 0.00507 1.18854 67 C 5 py Val( 2p) 1.09337 -0.01697 68 C 5 py Ryd( 3p) 0.00475 1.12847 69 C 5 pz Val( 2p) 1.01505 -0.10316 70 C 5 pz Ryd( 3p) 0.00044 0.69828 71 C 5 dxy Ryd( 3d) 0.00078 2.48818 72 C 5 dxz Ryd( 3d) 0.00056 1.91825 73 C 5 dyz Ryd( 3d) 0.00054 1.95749 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.46692 75 C 5 dz2 Ryd( 3d) 0.00050 2.29662 76 C 6 s Cor( 1s) 2.00000 -10.20029 77 C 6 s Val( 2s) 0.96052 -0.09345 78 C 6 s Ryd( 3s) 0.00049 1.23117 79 C 6 s Ryd( 4s) 0.00007 4.05444 80 C 6 px Val( 2p) 1.05779 -0.00073 81 C 6 px Ryd( 3p) 0.00312 0.76591 82 C 6 py Val( 2p) 1.18617 -0.04938 83 C 6 py Ryd( 3p) 0.00491 1.11659 84 C 6 pz Val( 2p) 0.98074 -0.10827 85 C 6 pz Ryd( 3p) 0.00062 0.62796 86 C 6 dxy Ryd( 3d) 0.00083 2.36686 87 C 6 dxz Ryd( 3d) 0.00054 1.94239 88 C 6 dyz Ryd( 3d) 0.00036 1.82381 89 C 6 dx2y2 Ryd( 3d) 0.00101 2.38583 90 C 6 dz2 Ryd( 3d) 0.00070 2.23117 91 H 7 s Val( 1s) 0.75836 0.10139 92 H 7 s Ryd( 2s) 0.00099 0.59049 93 C 8 s Cor( 1s) 2.00000 -10.20708 94 C 8 s Val( 2s) 0.96436 -0.09299 95 C 8 s Ryd( 3s) 0.00127 1.19401 96 C 8 s Ryd( 4s) 0.00006 4.07331 97 C 8 px Val( 2p) 1.05189 0.01049 98 C 8 px Ryd( 3p) 0.00406 0.86330 99 C 8 py Val( 2p) 1.20423 -0.05597 100 C 8 py Ryd( 3p) 0.00596 1.12523 101 C 8 pz Val( 2p) 0.89986 -0.10653 102 C 8 pz Ryd( 3p) 0.00035 0.62810 103 C 8 dxy Ryd( 3d) 0.00078 2.37772 104 C 8 dxz Ryd( 3d) 0.00075 1.95101 105 C 8 dyz Ryd( 3d) 0.00029 1.79679 106 C 8 dx2y2 Ryd( 3d) 0.00111 2.43462 107 C 8 dz2 Ryd( 3d) 0.00069 2.22583 108 C 9 s Cor( 1s) 2.00000 -10.19216 109 C 9 s Val( 2s) 0.98847 -0.10555 110 C 9 s Ryd( 3s) 0.00116 1.08542 111 C 9 s Ryd( 4s) 0.00008 4.18866 112 C 9 px Val( 2p) 1.07931 -0.01346 113 C 9 px Ryd( 3p) 0.00283 0.87401 114 C 9 py Val( 2p) 1.18423 -0.04644 115 C 9 py Ryd( 3p) 0.00353 1.11713 116 C 9 pz Val( 2p) 1.04961 -0.11359 117 C 9 pz Ryd( 3p) 0.00093 0.63741 118 C 9 dxy Ryd( 3d) 0.00078 2.42447 119 C 9 dxz Ryd( 3d) 0.00035 1.93893 120 C 9 dyz Ryd( 3d) 0.00033 1.82049 121 C 9 dx2y2 Ryd( 3d) 0.00114 2.38730 122 C 9 dz2 Ryd( 3d) 0.00069 2.25041 123 C 10 s Cor( 1s) 2.00000 -10.26751 124 C 10 s Val( 2s) 0.84214 -0.08180 125 C 10 s Ryd( 3s) 0.00388 1.39929 126 C 10 s Ryd( 4s) 0.00019 3.65165 127 C 10 px Val( 2p) 1.01006 -0.00211 128 C 10 px Ryd( 3p) 0.00524 1.01411 129 C 10 py Val( 2p) 0.80843 0.05148 130 C 10 py Ryd( 3p) 0.01859 0.93972 131 C 10 pz Val( 2p) 0.78033 -0.10410 132 C 10 pz Ryd( 3p) 0.00063 0.63620 133 C 10 dxy Ryd( 3d) 0.00334 2.52750 134 C 10 dxz Ryd( 3d) 0.00058 1.89371 135 C 10 dyz Ryd( 3d) 0.00193 2.10808 136 C 10 dx2y2 Ryd( 3d) 0.00142 2.49352 137 C 10 dz2 Ryd( 3d) 0.00038 2.32197 138 C 11 s Cor( 1s) 2.00000 -10.19810 139 C 11 s Val( 2s) 0.91339 -0.06954 140 C 11 s Ryd( 3s) 0.00093 1.07762 141 C 11 s Ryd( 4s) 0.00007 4.25070 142 C 11 px Val( 2p) 1.09219 -0.02313 143 C 11 px Ryd( 3p) 0.00502 1.20391 144 C 11 py Val( 2p) 1.08769 -0.01160 145 C 11 py Ryd( 3p) 0.00499 1.16190 146 C 11 pz Val( 2p) 1.02850 -0.09925 147 C 11 pz Ryd( 3p) 0.00055 0.71093 148 C 11 dxy Ryd( 3d) 0.00079 2.47155 149 C 11 dxz Ryd( 3d) 0.00035 1.93492 150 C 11 dyz Ryd( 3d) 0.00054 1.99170 151 C 11 dx2y2 Ryd( 3d) 0.00083 2.45775 152 C 11 dz2 Ryd( 3d) 0.00051 2.28193 153 C 12 s Cor( 1s) 2.00000 -10.19182 154 C 12 s Val( 2s) 0.96392 -0.08310 155 C 12 s Ryd( 3s) 0.00060 1.21445 156 C 12 s Ryd( 4s) 0.00006 4.08868 157 C 12 px Val( 2p) 1.04998 0.00973 158 C 12 px Ryd( 3p) 0.00420 0.77948 159 C 12 py Val( 2p) 1.20349 -0.04291 160 C 12 py Ryd( 3p) 0.00539 1.13459 161 C 12 pz Val( 2p) 0.95301 -0.09643 162 C 12 pz Ryd( 3p) 0.00064 0.64350 163 C 12 dxy Ryd( 3d) 0.00084 2.38338 164 C 12 dxz Ryd( 3d) 0.00051 1.96900 165 C 12 dyz Ryd( 3d) 0.00043 1.84984 166 C 12 dx2y2 Ryd( 3d) 0.00098 2.37768 167 C 12 dz2 Ryd( 3d) 0.00068 2.22143 168 C 13 s Cor( 1s) 2.00000 -10.19449 169 C 13 s Val( 2s) 0.96899 -0.09465 170 C 13 s Ryd( 3s) 0.00051 1.30729 171 C 13 s Ryd( 4s) 0.00005 3.96275 172 C 13 px Val( 2p) 1.15441 -0.02803 173 C 13 px Ryd( 3p) 0.00477 0.98016 174 C 13 py Val( 2p) 1.09702 -0.01437 175 C 13 py Ryd( 3p) 0.00417 0.83055 176 C 13 pz Val( 2p) 1.00244 -0.10165 177 C 13 pz Ryd( 3p) 0.00072 0.63706 178 C 13 dxy Ryd( 3d) 0.00099 2.34649 179 C 13 dxz Ryd( 3d) 0.00046 1.87153 180 C 13 dyz Ryd( 3d) 0.00049 1.94641 181 C 13 dx2y2 Ryd( 3d) 0.00084 2.36256 182 C 13 dz2 Ryd( 3d) 0.00068 2.20784 183 C 14 s Cor( 1s) 2.00000 -10.19934 184 C 14 s Val( 2s) 0.97230 -0.10062 185 C 14 s Ryd( 3s) 0.00045 1.26834 186 C 14 s Ryd( 4s) 0.00005 3.98914 187 C 14 px Val( 2p) 1.16892 -0.03809 188 C 14 px Ryd( 3p) 0.00480 1.03535 189 C 14 py Val( 2p) 1.08409 -0.01185 190 C 14 py Ryd( 3p) 0.00398 0.77287 191 C 14 pz Val( 2p) 0.97635 -0.10237 192 C 14 pz Ryd( 3p) 0.00073 0.62131 193 C 14 dxy Ryd( 3d) 0.00097 2.33584 194 C 14 dxz Ryd( 3d) 0.00040 1.85200 195 C 14 dyz Ryd( 3d) 0.00052 1.96173 196 C 14 dx2y2 Ryd( 3d) 0.00088 2.34346 197 C 14 dz2 Ryd( 3d) 0.00073 2.19487 198 C 15 s Cor( 1s) 2.00000 -10.19675 199 C 15 s Val( 2s) 0.96700 -0.09710 200 C 15 s Ryd( 3s) 0.00056 1.27475 201 C 15 s Ryd( 4s) 0.00005 3.98818 202 C 15 px Val( 2p) 1.05805 -0.00016 203 C 15 px Ryd( 3p) 0.00410 0.69533 204 C 15 py Val( 2p) 1.19049 -0.04849 205 C 15 py Ryd( 3p) 0.00512 1.10532 206 C 15 pz Val( 2p) 1.00885 -0.10399 207 C 15 pz Ryd( 3p) 0.00082 0.63518 208 C 15 dxy Ryd( 3d) 0.00079 2.36161 209 C 15 dxz Ryd( 3d) 0.00052 1.97108 210 C 15 dyz Ryd( 3d) 0.00042 1.84669 211 C 15 dx2y2 Ryd( 3d) 0.00102 2.33519 212 C 15 dz2 Ryd( 3d) 0.00068 2.19987 213 C 16 s Cor( 1s) 2.00000 -10.20065 214 C 16 s Val( 2s) 0.95761 -0.09021 215 C 16 s Ryd( 3s) 0.00045 1.29907 216 C 16 s Ryd( 4s) 0.00006 3.98631 217 C 16 px Val( 2p) 1.15267 -0.03746 218 C 16 px Ryd( 3p) 0.00361 1.05066 219 C 16 py Val( 2p) 1.09562 -0.01480 220 C 16 py Ryd( 3p) 0.00372 0.85829 221 C 16 pz Val( 2p) 0.98890 -0.10625 222 C 16 pz Ryd( 3p) 0.00066 0.65248 223 C 16 dxy Ryd( 3d) 0.00097 2.37567 224 C 16 dxz Ryd( 3d) 0.00046 1.86749 225 C 16 dyz Ryd( 3d) 0.00051 1.95712 226 C 16 dx2y2 Ryd( 3d) 0.00082 2.37265 227 C 16 dz2 Ryd( 3d) 0.00066 2.21410 228 H 17 s Val( 1s) 0.76490 0.09913 229 H 17 s Ryd( 2s) 0.00094 0.64170 230 H 18 s Val( 1s) 0.75906 0.10377 231 H 18 s Ryd( 2s) 0.00082 0.57095 232 H 19 s Val( 1s) 0.75937 0.10378 233 H 19 s Ryd( 2s) 0.00079 0.57109 234 H 20 s Val( 1s) 0.75775 0.10831 235 H 20 s Ryd( 2s) 0.00081 0.57472 236 H 21 s Val( 1s) 0.73812 0.12983 237 H 21 s Ryd( 2s) 0.00189 0.61527 238 O 22 s Cor( 1s) 2.00000 -19.12311 239 O 22 s Val( 2s) 1.70070 -0.65034 240 O 22 s Ryd( 3s) 0.00026 2.03881 241 O 22 s Ryd( 4s) 0.00004 3.64266 242 O 22 px Val( 2p) 1.88105 -0.24024 243 O 22 px Ryd( 3p) 0.00247 1.26017 244 O 22 py Val( 2p) 1.58305 -0.26081 245 O 22 py Ryd( 3p) 0.00023 1.30824 246 O 22 pz Val( 2p) 1.38754 -0.22603 247 O 22 pz Ryd( 3p) 0.00063 1.04745 248 O 22 dxy Ryd( 3d) 0.00322 2.19478 249 O 22 dxz Ryd( 3d) 0.00003 1.83677 250 O 22 dyz Ryd( 3d) 0.00356 2.01844 251 O 22 dx2y2 Ryd( 3d) 0.00358 2.45628 252 O 22 dz2 Ryd( 3d) 0.00111 2.10257 253 H 23 s Val( 1s) 0.77874 0.09404 254 H 23 s Ryd( 2s) 0.00098 0.74441 255 H 24 s Val( 1s) 0.74614 0.11161 256 H 24 s Ryd( 2s) 0.00258 0.65672 257 H 25 s Val( 1s) 0.76475 0.09772 258 H 25 s Ryd( 2s) 0.00095 0.63851 259 H 26 s Val( 1s) 0.75801 0.10200 260 H 26 s Ryd( 2s) 0.00081 0.56882 261 H 27 s Val( 1s) 0.75861 0.10190 262 H 27 s Ryd( 2s) 0.00078 0.56844 263 H 28 s Val( 1s) 0.75693 0.10362 264 H 28 s Ryd( 2s) 0.00081 0.56985 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.23479 2.00000 4.22090 0.01389 6.23479 C 2 -0.22083 2.00000 4.20727 0.01357 6.22083 C 3 -0.23382 2.00000 4.21989 0.01393 6.23382 C 4 -0.19875 2.00000 4.18664 0.01212 6.19875 C 5 -0.08840 2.00000 4.07467 0.01374 6.08840 C 6 -0.19785 2.00000 4.18522 0.01264 6.19785 H 7 0.24064 0.00000 0.75836 0.00099 0.75936 C 8 -0.13565 2.00000 4.12034 0.01532 6.13565 C 9 -0.31343 2.00000 4.30161 0.01183 6.31343 C 10 0.52288 2.00000 3.44096 0.03617 5.47712 C 11 -0.13634 2.00000 4.12177 0.01458 6.13634 C 12 -0.18473 2.00000 4.17040 0.01434 6.18473 C 13 -0.23654 2.00000 4.22286 0.01368 6.23654 C 14 -0.21517 2.00000 4.20166 0.01351 6.21517 C 15 -0.23847 2.00000 4.22439 0.01408 6.23847 C 16 -0.20672 2.00000 4.19479 0.01194 6.20672 H 17 0.23416 0.00000 0.76490 0.00094 0.76584 H 18 0.24012 0.00000 0.75906 0.00082 0.75988 H 19 0.23984 0.00000 0.75937 0.00079 0.76016 H 20 0.24144 0.00000 0.75775 0.00081 0.75856 H 21 0.25999 0.00000 0.73812 0.00189 0.74001 O 22 -0.56747 2.00000 6.55234 0.01513 8.56747 H 23 0.22027 0.00000 0.77874 0.00098 0.77973 H 24 0.25128 0.00000 0.74614 0.00258 0.74872 H 25 0.23430 0.00000 0.76475 0.00095 0.76570 H 26 0.24117 0.00000 0.75801 0.00081 0.75883 H 27 0.24061 0.00000 0.75861 0.00078 0.75939 H 28 0.24226 0.00000 0.75693 0.00081 0.75774 ==================================================================== * Total * 0.00000 31.99994 77.74643 0.25363 110.00000 Natural Population --------------------------------------------------------- Core 31.99994 ( 99.9998% of 32) Valence 77.74643 ( 99.6749% of 78) Natural Minimal Basis 109.74637 ( 99.7694% of 110) Natural Rydberg Basis 0.25363 ( 0.2306% of 110) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.23)3p( 0.01) C 5 [core]2s( 0.89)2p( 3.19)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.22)3p( 0.01) H 7 1s( 0.76) C 8 [core]2s( 0.96)2p( 3.16)3p( 0.01) C 9 [core]2s( 0.99)2p( 3.31)3p( 0.01) C 10 [core]2s( 0.84)2p( 2.60)3p( 0.02)3d( 0.01) C 11 [core]2s( 0.91)2p( 3.21)3p( 0.01) C 12 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 13 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 14 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 15 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 17 1s( 0.76) H 18 1s( 0.76) H 19 1s( 0.76) H 20 1s( 0.76) H 21 1s( 0.74) O 22 [core]2s( 1.70)2p( 4.85)3d( 0.01) H 23 1s( 0.78) H 24 1s( 0.75) H 25 1s( 0.76) H 26 1s( 0.76) H 27 1s( 0.76) H 28 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 102.36396 7.63604 16 30 0 9 8 8 2 2 1.89 102.36396 7.63604 16 30 0 9 8 8 3 2 1.88 102.36523 7.63477 16 30 0 9 7 8 4 2 1.83 103.15545 6.84455 16 31 0 8 6 8 5 2 1.67 103.83878 6.16122 16 32 0 7 5 8 6 2 1.66 104.49801 5.50199 16 33 0 6 4 8 7 2 1.65 105.81806 4.18194 16 35 0 4 2 8 8 2 1.63 106.42213 3.57787 16 36 0 3 1 8 9 2 1.61 107.01918 2.98082 16 37 0 2 0 8 10 2 1.60 107.01918 2.98082 16 37 0 2 0 8 11 2 1.48 107.01918 2.98082 16 37 0 2 0 8 12 2 1.42 107.01918 2.98082 16 37 0 2 0 8 13 2 1.40 107.01918 2.98082 16 37 0 2 0 8 14 2 1.61 107.01918 2.98082 16 37 0 2 0 8 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 31.99994 (100.000% of 32) Valence Lewis 75.01923 ( 96.179% of 78) ================== ============================= Total Lewis 107.01918 ( 97.290% of 110) ----------------------------------------------------- Valence non-Lewis 2.80849 ( 2.553% of 110) Rydberg non-Lewis 0.17233 ( 0.157% of 110) ================== ============================= Total non-Lewis 2.98082 ( 2.710% of 110) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) 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) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) 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 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 8. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) 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 10. (2.00000) 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 11. (2.00000) CR ( 1) C 12 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. (2.00000) CR ( 1) C 13 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) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1) C 15 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 16 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) 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 17. (1.97883) LP ( 1) O 22 s( 58.49%)p 0.71( 41.47%)d 0.00( 0.05%) 0.0000 0.7648 0.0054 -0.0002 -0.0054 -0.0003 -0.6437 0.0008 0.0181 0.0000 -0.0003 -0.0002 0.0012 0.0177 0.0121 18. (1.88479) LP ( 2) O 22 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0015 0.0002 0.0001 0.9988 0.0128 -0.0059 -0.0001 0.0224 -0.0010 0.0410 -0.0014 0.0008 0.0004 0.0001 19. (1.98157) BD ( 1) C 1- C 2 ( 50.04%) 0.7074* C 1 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5942 -0.0081 0.0006 -0.1512 -0.0347 0.7821 0.0112 -0.1020 -0.0007 -0.0045 0.0004 -0.0061 -0.0189 -0.0150 ( 49.96%) 0.7068* C 2 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5951 -0.0081 0.0006 0.1025 -0.0294 -0.7889 -0.0211 0.1050 0.0035 -0.0078 0.0009 -0.0059 -0.0180 -0.0152 20. (1.65247) BD ( 2) C 1- C 2 ( 50.50%) 0.7106* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 0.0000 0.0000 -0.0225 0.0003 -0.1337 0.0018 -0.9905 0.0129 -0.0016 -0.0085 -0.0182 0.0023 0.0047 ( 49.50%) 0.7036* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 -0.0001 0.0000 -0.0224 0.0003 -0.1345 0.0018 -0.9903 0.0133 -0.0015 -0.0135 0.0156 -0.0025 -0.0032 21. (1.98135) BD ( 1) C 1- C 6 ( 49.85%) 0.7060* C 1 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 0.5951 -0.0086 0.0004 0.7417 0.0036 -0.3049 -0.0359 0.0245 0.0048 -0.0119 0.0006 -0.0013 0.0163 -0.0160 ( 50.15%) 0.7082* C 6 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.06%) 0.0000 0.5982 -0.0119 -0.0002 -0.7538 -0.0260 0.2673 -0.0247 -0.0186 0.0039 -0.0146 0.0010 -0.0014 0.0133 -0.0152 22. (1.98325) BD ( 1) C 1- H 28 ( 62.21%) 0.7887* C 1 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 0.5402 0.0136 -0.0008 -0.6514 0.0121 -0.5247 0.0101 0.0857 -0.0017 0.0216 -0.0036 -0.0035 0.0046 -0.0151 ( 37.79%) 0.6147* H 28 s(100.00%) 1.0000 0.0015 23. (1.98152) BD ( 1) C 2- C 3 ( 49.93%) 0.7066* C 2 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0079 0.0006 0.6106 -0.0075 0.5154 0.0352 -0.0836 -0.0046 0.0188 -0.0033 -0.0033 0.0061 -0.0154 ( 50.07%) 0.7076* C 3 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 0.0008 -0.6404 -0.0330 -0.4786 0.0150 0.0801 -0.0013 0.0193 -0.0033 -0.0037 0.0029 -0.0152 24. (1.98380) BD ( 1) C 2- H 27 ( 62.13%) 0.7882* C 2 s( 29.27%)p 2.41( 70.66%)d 0.00( 0.08%) 0.0000 0.5408 0.0129 -0.0010 -0.7838 0.0140 0.3026 -0.0056 -0.0232 0.0004 -0.0152 0.0011 -0.0010 0.0167 -0.0155 ( 37.87%) 0.6154* H 27 s(100.00%) 1.0000 0.0015 25. (1.98107) BD ( 1) C 3- C 4 ( 49.80%) 0.7057* C 3 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5964 -0.0088 0.0005 0.7549 0.0270 -0.2683 0.0241 0.0195 -0.0039 -0.0148 0.0011 -0.0016 0.0137 -0.0159 ( 50.20%) 0.7085* C 4 s( 35.98%)p 1.78( 63.96%)d 0.00( 0.06%) 0.0000 0.5997 -0.0112 -0.0002 -0.7402 -0.0033 0.2999 0.0348 -0.0237 -0.0046 -0.0112 0.0005 -0.0012 0.0159 -0.0153 26. (1.67885) BD ( 2) C 3- C 4 ( 50.53%) 0.7108* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0001 0.0000 -0.0226 0.0004 -0.1355 0.0018 -0.9902 0.0131 -0.0014 -0.0130 0.0158 -0.0025 -0.0033 ( 49.47%) 0.7034* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0002 0.0000 -0.0233 0.0004 -0.1360 0.0009 -0.9902 0.0066 0.0029 0.0206 0.0024 0.0001 -0.0015 27. (1.98336) BD ( 1) C 3- H 26 ( 62.16%) 0.7884* C 3 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 0.5395 0.0136 -0.0011 -0.1300 0.0020 0.8239 -0.0155 -0.1098 0.0021 -0.0067 0.0008 -0.0064 -0.0210 -0.0149 ( 37.84%) 0.6152* H 26 s(100.00%) 1.0000 0.0015 28. (1.97562) BD ( 1) C 4- C 5 ( 48.92%) 0.6994* C 4 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.07%) 0.0000 0.5921 -0.0041 0.0029 0.1592 0.0200 -0.7824 -0.0025 0.1038 -0.0002 -0.0058 0.0006 -0.0062 -0.0190 -0.0154 ( 51.08%) 0.7147* C 5 s( 33.95%)p 1.94( 66.00%)d 0.00( 0.05%) 0.0000 0.5827 -0.0013 -0.0007 -0.1144 0.0139 0.7974 0.0056 -0.1045 -0.0012 -0.0056 0.0006 -0.0052 -0.0162 -0.0130 29. (1.98225) BD ( 1) C 4- H 25 ( 61.83%) 0.7863* C 4 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5373 0.0122 -0.0022 0.6516 -0.0148 0.5271 -0.0024 -0.0877 0.0004 0.0218 -0.0037 -0.0036 0.0045 -0.0152 ( 38.17%) 0.6178* H 25 s(100.00%) 1.0000 0.0017 30. (1.97619) BD ( 1) C 5- C 6 ( 51.16%) 0.7153* C 5 s( 33.52%)p 1.98( 66.43%)d 0.00( 0.05%) 0.0000 0.5790 -0.0005 -0.0002 -0.6354 0.0062 -0.5036 -0.0119 0.0817 0.0016 0.0167 -0.0028 -0.0031 0.0037 -0.0137 ( 48.84%) 0.6988* C 6 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 0.5937 -0.0039 0.0030 0.6421 0.0174 0.4773 -0.0101 -0.0793 0.0010 0.0197 -0.0033 -0.0037 0.0036 -0.0157 31. (1.61691) BD ( 2) C 5- C 6 ( 51.45%) 0.7173* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0002 0.0001 0.0000 0.0222 -0.0002 0.1329 -0.0003 0.9908 -0.0021 -0.0020 -0.0137 -0.0066 0.0005 0.0021 ( 48.55%) 0.6968* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 0.0229 -0.0002 0.1338 -0.0007 0.9905 -0.0054 0.0014 0.0070 0.0180 -0.0023 -0.0045 32. (1.97781) BD ( 1) C 5- C 8 ( 51.12%) 0.7150* C 5 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0000 0.5698 0.0005 0.0007 0.7629 -0.0088 -0.3037 -0.0020 0.0235 0.0003 -0.0130 0.0010 -0.0012 0.0118 -0.0130 ( 48.88%) 0.6992* C 8 s( 34.40%)p 1.91( 65.54%)d 0.00( 0.06%) 0.0000 0.5865 -0.0052 0.0014 -0.7320 -0.0030 0.3445 -0.0099 -0.0284 0.0010 -0.0158 0.0012 -0.0012 0.0119 -0.0146 33. (1.98279) BD ( 1) C 6- H 7 ( 62.14%) 0.7883* C 6 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.08%) 0.0000 0.5372 0.0127 -0.0024 0.1307 -0.0098 -0.8255 0.0115 0.1086 -0.0013 -0.0071 0.0008 -0.0063 -0.0210 -0.0150 ( 37.86%) 0.6153* H 7 s(100.00%) 1.0000 0.0020 34. (1.98289) BD ( 1) C 8- C 9 ( 50.17%) 0.7083* C 8 s( 38.00%)p 1.63( 61.94%)d 0.00( 0.06%) 0.0000 0.6161 -0.0192 -0.0001 0.6801 0.0168 0.3906 0.0043 -0.0634 -0.0005 0.0183 -0.0026 -0.0021 0.0091 -0.0143 ( 49.83%) 0.7059* C 9 s( 38.11%)p 1.62( 61.83%)d 0.00( 0.06%) 0.0000 0.6170 -0.0185 -0.0021 -0.6997 -0.0231 -0.3559 -0.0018 0.0380 0.0019 0.0172 -0.0023 -0.0017 0.0107 -0.0149 35. (1.83869) BD ( 2) C 8- C 9 ( 45.60%) 0.6753* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0063 0.0002 -0.0002 0.0208 -0.0001 0.1152 0.0003 0.9928 -0.0029 0.0024 0.0195 0.0156 -0.0015 -0.0034 ( 54.40%) 0.7376* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0093 0.0011 -0.0001 0.0078 -0.0007 0.1067 -0.0019 0.9939 -0.0107 -0.0014 -0.0141 -0.0152 0.0013 0.0032 36. (1.97678) BD ( 1) C 8- H 24 ( 62.88%) 0.7930* C 8 s( 27.59%)p 2.62( 72.33%)d 0.00( 0.08%) 0.0000 0.5249 0.0202 -0.0012 0.0189 0.0050 -0.8449 0.0145 0.0943 -0.0022 -0.0016 0.0001 -0.0058 -0.0224 -0.0161 ( 37.12%) 0.6093* H 24 s(100.00%) 1.0000 0.0055 37. (1.98139) BD ( 1) C 9- C 10 ( 51.26%) 0.7160* C 9 s( 32.20%)p 2.10( 67.73%)d 0.00( 0.06%) 0.0000 0.5675 0.0021 -0.0012 0.7116 0.0027 -0.4121 0.0063 0.0334 -0.0025 -0.0184 0.0014 -0.0016 0.0087 -0.0147 ( 48.74%) 0.6981* C 10 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 0.5896 0.0119 0.0000 -0.7003 0.0080 0.4008 -0.0091 -0.0225 -0.0025 -0.0210 0.0010 -0.0003 0.0076 -0.0094 38. (1.98056) BD ( 1) C 9- H 23 ( 61.24%) 0.7826* C 9 s( 29.64%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0000 0.5443 0.0101 0.0036 0.0518 -0.0008 0.8313 -0.0051 -0.0948 -0.0019 0.0024 -0.0003 -0.0058 -0.0223 -0.0155 ( 38.76%) 0.6226* H 23 s(100.00%) 1.0000 0.0020 39. (1.98017) BD ( 1) C 10- C 11 ( 47.81%) 0.6915* C 10 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 0.5864 0.0150 0.0021 0.7129 -0.0106 0.3830 -0.0137 -0.0001 0.0019 0.0197 -0.0004 -0.0003 0.0095 -0.0097 ( 52.19%) 0.7224* C 11 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.05%) 0.0000 0.5560 0.0069 0.0017 -0.7380 0.0161 -0.3811 0.0035 0.0052 0.0005 0.0157 -0.0007 0.0012 0.0108 -0.0127 40. (1.99506) BD ( 1) C 10- O 22 ( 34.47%) 0.5871* C 10 s( 30.67%)p 2.26( 69.17%)d 0.01( 0.16%) 0.0000 0.5523 -0.0406 -0.0049 -0.0094 -0.0030 -0.8287 -0.0700 0.0012 0.0035 0.0002 -0.0001 -0.0006 -0.0366 -0.0173 ( 65.53%) 0.8095* O 22 s( 41.47%)p 1.40( 58.24%)d 0.01( 0.29%) 0.0000 0.6439 -0.0099 0.0005 0.0044 0.0006 0.7620 -0.0107 -0.0410 0.0005 0.0009 -0.0003 -0.0035 -0.0475 -0.0248 41. (1.96521) BD ( 2) C 10- O 22 ( 32.66%) 0.5715* C 10 s( 0.02%)p99.99( 99.77%)d13.40( 0.21%) 0.0000 0.0125 -0.0016 -0.0005 -0.0156 0.0028 0.0102 -0.0038 0.9984 -0.0215 0.0009 -0.0001 -0.0463 0.0005 0.0017 ( 67.34%) 0.8206* O 22 s( 0.02%)p99.99( 99.72%)d16.50( 0.26%) 0.0000 0.0126 -0.0004 -0.0001 -0.0221 -0.0005 0.0431 -0.0004 0.9973 -0.0134 -0.0010 0.0007 0.0511 -0.0024 -0.0030 42. (1.97490) BD ( 1) C 11- C 12 ( 51.17%) 0.7154* C 11 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 0.5837 -0.0047 -0.0006 0.6672 -0.0013 -0.4424 -0.0132 -0.1333 -0.0036 -0.0151 -0.0050 0.0042 0.0066 -0.0127 ( 48.83%) 0.6988* C 12 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5883 -0.0055 0.0027 -0.6756 -0.0161 0.4219 -0.0112 0.1355 -0.0007 -0.0188 -0.0062 0.0052 0.0063 -0.0151 43. (1.97738) BD ( 1) C 11- C 16 ( 50.76%) 0.7125* C 11 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) 0.0000 0.5912 -0.0082 -0.0011 0.0347 -0.0129 0.7963 0.0082 0.1196 0.0040 0.0022 -0.0003 0.0065 -0.0171 -0.0127 ( 49.24%) 0.7017* C 16 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 0.5941 -0.0047 0.0027 -0.0969 -0.0185 -0.7842 -0.0057 -0.1473 0.0021 0.0031 -0.0001 0.0081 -0.0193 -0.0147 44. (1.63872) BD ( 2) C 11- C 16 ( 51.76%) 0.7195* C 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0043 -0.0023 0.0001 0.0901 -0.0002 -0.1548 0.0006 0.9837 0.0004 0.0005 0.0044 0.0130 0.0032 0.0032 ( 48.24%) 0.6945* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0027 -0.0021 -0.0006 0.0964 -0.0018 -0.1931 0.0009 0.9762 -0.0050 -0.0032 0.0075 -0.0165 -0.0027 -0.0067 45. (1.98117) BD ( 1) C 12- C 13 ( 50.03%) 0.7073* C 12 s( 35.81%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 0.5983 -0.0123 0.0000 0.7267 0.0276 0.3341 -0.0237 -0.0134 -0.0064 0.0172 -0.0007 0.0010 0.0105 -0.0153 ( 49.97%) 0.7069* C 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5964 -0.0079 0.0008 -0.7106 -0.0002 -0.3706 -0.0352 0.0036 -0.0061 0.0147 -0.0014 0.0010 0.0138 -0.0157 46. (1.65285) BD ( 2) C 12- C 13 ( 48.08%) 0.6934* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0008 0.0001 -0.0939 0.0007 0.1642 -0.0007 -0.9817 0.0052 0.0003 -0.0122 -0.0179 -0.0044 -0.0030 ( 51.92%) 0.7205* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0002 0.0001 -0.0933 0.0016 0.1686 -0.0027 -0.9809 0.0138 -0.0036 0.0199 -0.0020 0.0014 -0.0040 47. (1.98135) BD ( 1) C 12- H 21 ( 63.24%) 0.7953* C 12 s( 29.52%)p 2.39( 70.41%)d 0.00( 0.07%) 0.0000 0.5431 0.0138 -0.0021 -0.0695 0.0047 -0.8257 0.0147 -0.1313 0.0029 0.0044 0.0004 0.0076 -0.0209 -0.0142 ( 36.76%) 0.6063* H 21 s(100.00%) 1.0000 0.0041 48. (1.98187) BD ( 1) C 13- C 14 ( 49.92%) 0.7066* C 13 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 0.5928 -0.0086 0.0004 0.0859 0.0335 0.7893 0.0146 0.1272 -0.0006 0.0015 -0.0004 0.0078 -0.0193 -0.0144 ( 50.08%) 0.7077* C 14 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0076 0.0008 -0.0381 0.0310 -0.7900 -0.0176 -0.1371 -0.0060 0.0047 0.0001 0.0076 -0.0188 -0.0147 49. (1.98349) BD ( 1) C 13- H 20 ( 62.19%) 0.7886* C 13 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 0.5403 0.0133 -0.0010 0.6907 -0.0130 -0.4572 0.0077 -0.1445 0.0026 -0.0199 -0.0068 0.0050 0.0086 -0.0142 ( 37.81%) 0.6149* H 20 s(100.00%) 1.0000 0.0016 50. (1.98169) BD ( 1) C 14- C 15 ( 49.94%) 0.7067* C 14 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5950 -0.0083 0.0007 -0.6464 0.0045 0.4540 0.0353 0.1412 0.0059 -0.0171 -0.0065 0.0047 0.0092 -0.0146 ( 50.06%) 0.7075* C 15 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0081 0.0008 0.6728 0.0320 -0.4144 0.0175 -0.1408 0.0002 -0.0181 -0.0064 0.0054 0.0061 -0.0142 51. (1.65292) BD ( 2) C 14- C 15 ( 48.90%) 0.6993* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 -0.0003 0.0000 0.0927 -0.0012 -0.1739 0.0023 0.9801 -0.0127 0.0038 -0.0205 0.0007 -0.0017 0.0037 ( 51.10%) 0.7148* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0005 -0.0002 0.0942 -0.0015 -0.1791 0.0022 0.9790 -0.0134 -0.0030 0.0070 -0.0173 -0.0027 -0.0069 52. (1.98386) BD ( 1) C 14- H 19 ( 62.10%) 0.7880* C 14 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.08%) 0.0000 0.5397 0.0129 -0.0013 0.7551 -0.0137 0.3705 -0.0071 -0.0061 0.0000 0.0181 -0.0007 0.0006 0.0138 -0.0154 ( 37.90%) 0.6156* H 19 s(100.00%) 1.0000 0.0015 53. (1.98049) BD ( 1) C 15- C 16 ( 49.69%) 0.7049* C 15 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 0.5947 -0.0090 0.0005 -0.7294 -0.0289 -0.3349 0.0214 0.0086 0.0067 0.0170 -0.0005 0.0015 0.0109 -0.0158 ( 50.31%) 0.7093* C 16 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5980 -0.0104 -0.0004 0.7122 0.0003 0.3649 0.0341 0.0002 0.0057 0.0139 -0.0011 0.0011 0.0135 -0.0153 54. (1.98354) BD ( 1) C 15- H 18 ( 62.11%) 0.7881* C 15 s( 29.18%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 0.5400 0.0137 -0.0011 0.0622 -0.0004 0.8260 -0.0154 0.1449 -0.0027 0.0032 0.0002 0.0085 -0.0215 -0.0142 ( 37.89%) 0.6155* H 18 s(100.00%) 1.0000 0.0015 55. (1.98181) BD ( 1) C 16- H 17 ( 61.83%) 0.7863* C 16 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 0.5370 0.0122 -0.0019 -0.6873 0.0157 0.4617 -0.0002 0.1578 0.0003 -0.0202 -0.0075 0.0058 0.0079 -0.0140 ( 38.17%) 0.6178* H 17 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 56. (0.01450) BD*( 1) C 1- C 2 ( 49.96%) 0.7068* C 1 s( 35.31%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 -0.5942 0.0081 -0.0006 0.1512 0.0347 -0.7821 -0.0112 0.1020 0.0007 0.0045 -0.0004 0.0061 0.0189 0.0150 ( 50.04%) -0.7074* C 2 s( 35.42%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 -0.5951 0.0081 -0.0006 -0.1025 0.0294 0.7889 0.0211 -0.1050 -0.0035 0.0078 -0.0009 0.0059 0.0180 0.0152 57. (0.32425) BD*( 2) C 1- C 2 ( 49.50%) 0.7036* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0000 0.0000 0.0225 -0.0003 0.1337 -0.0018 0.9905 -0.0129 0.0016 0.0085 0.0182 -0.0023 -0.0047 ( 50.50%) -0.7106* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0001 0.0000 0.0224 -0.0003 0.1345 -0.0018 0.9903 -0.0133 0.0015 0.0135 -0.0156 0.0025 0.0032 58. (0.01294) BD*( 1) C 1- C 6 ( 50.15%) 0.7082* C 1 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 -0.5951 0.0086 -0.0004 -0.7417 -0.0036 0.3049 0.0359 -0.0245 -0.0048 0.0119 -0.0006 0.0013 -0.0163 0.0160 ( 49.85%) -0.7060* C 6 s( 35.80%)p 1.79( 64.14%)d 0.00( 0.06%) 0.0000 -0.5982 0.0119 0.0002 0.7538 0.0260 -0.2673 0.0247 0.0186 -0.0039 0.0146 -0.0010 0.0014 -0.0133 0.0152 59. (0.01205) BD*( 1) C 1- H 28 ( 37.79%) 0.6147* C 1 s( 29.20%)p 2.42( 70.73%)d 0.00( 0.07%) 0.0000 -0.5402 -0.0136 0.0008 0.6514 -0.0121 0.5247 -0.0101 -0.0857 0.0017 -0.0216 0.0036 0.0035 -0.0046 0.0151 ( 62.21%) -0.7887* H 28 s(100.00%) -1.0000 -0.0015 60. (0.01471) BD*( 1) C 2- C 3 ( 50.07%) 0.7076* C 2 s( 35.25%)p 1.84( 64.69%)d 0.00( 0.07%) 0.0000 0.5936 -0.0079 0.0006 0.6106 -0.0075 0.5154 0.0352 -0.0836 -0.0046 0.0188 -0.0033 -0.0033 0.0061 -0.0154 ( 49.93%) -0.7066* C 3 s( 35.24%)p 1.84( 64.70%)d 0.00( 0.06%) 0.0000 0.5936 -0.0079 0.0008 -0.6404 -0.0330 -0.4786 0.0150 0.0801 -0.0013 0.0193 -0.0033 -0.0037 0.0029 -0.0152 61. (0.01188) BD*( 1) C 2- H 27 ( 37.87%) 0.6154* C 2 s( 29.27%)p 2.41( 70.66%)d 0.00( 0.08%) 0.0000 -0.5408 -0.0129 0.0010 0.7838 -0.0140 -0.3026 0.0056 0.0232 -0.0004 0.0152 -0.0011 0.0010 -0.0167 0.0155 ( 62.13%) -0.7882* H 27 s(100.00%) -1.0000 -0.0015 62. (0.01293) BD*( 1) C 3- C 4 ( 50.20%) 0.7085* C 3 s( 35.57%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 -0.5964 0.0088 -0.0005 -0.7549 -0.0270 0.2683 -0.0241 -0.0195 0.0039 0.0148 -0.0011 0.0016 -0.0137 0.0159 ( 49.80%) -0.7057* C 4 s( 35.98%)p 1.78( 63.96%)d 0.00( 0.06%) 0.0000 -0.5997 0.0112 0.0002 0.7402 0.0033 -0.2999 -0.0348 0.0237 0.0046 0.0112 -0.0005 0.0012 -0.0159 0.0153 63. (0.29747) BD*( 2) C 3- C 4 ( 49.47%) 0.7034* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0001 0.0000 0.0226 -0.0004 0.1355 -0.0018 0.9902 -0.0131 0.0014 0.0130 -0.0158 0.0025 0.0033 ( 50.53%) -0.7108* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0002 0.0000 0.0233 -0.0004 0.1360 -0.0009 0.9902 -0.0066 -0.0029 -0.0206 -0.0024 -0.0001 0.0015 64. (0.01203) BD*( 1) C 3- H 26 ( 37.84%) 0.6152* C 3 s( 29.12%)p 2.43( 70.81%)d 0.00( 0.07%) 0.0000 -0.5395 -0.0136 0.0011 0.1300 -0.0020 -0.8239 0.0155 0.1098 -0.0021 0.0067 -0.0008 0.0064 0.0210 0.0149 ( 62.16%) -0.7884* H 26 s(100.00%) -1.0000 -0.0015 65. (0.02363) BD*( 1) C 4- C 5 ( 51.08%) 0.7147* C 4 s( 35.06%)p 1.85( 64.87%)d 0.00( 0.07%) 0.0000 0.5921 -0.0041 0.0029 0.1592 0.0200 -0.7824 -0.0025 0.1038 -0.0002 -0.0058 0.0006 -0.0062 -0.0190 -0.0154 ( 48.92%) -0.6994* C 5 s( 33.95%)p 1.94( 66.00%)d 0.00( 0.05%) 0.0000 0.5827 -0.0013 -0.0007 -0.1144 0.0139 0.7974 0.0056 -0.1045 -0.0012 -0.0056 0.0006 -0.0052 -0.0162 -0.0130 66. (0.01307) BD*( 1) C 4- H 25 ( 38.17%) 0.6178* C 4 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 -0.5373 -0.0122 0.0022 -0.6516 0.0148 -0.5271 0.0024 0.0877 -0.0004 -0.0218 0.0037 0.0036 -0.0045 0.0152 ( 61.83%) -0.7863* H 25 s(100.00%) -1.0000 -0.0017 67. (0.01982) BD*( 1) C 5- C 6 ( 48.84%) 0.6988* C 5 s( 33.52%)p 1.98( 66.43%)d 0.00( 0.05%) 0.0000 -0.5790 0.0005 0.0002 0.6354 -0.0062 0.5036 0.0119 -0.0817 -0.0016 -0.0167 0.0028 0.0031 -0.0037 0.0137 ( 51.16%) -0.7153* C 6 s( 35.25%)p 1.83( 64.68%)d 0.00( 0.07%) 0.0000 -0.5937 0.0039 -0.0030 -0.6421 -0.0174 -0.4773 0.0101 0.0793 -0.0010 -0.0197 0.0033 0.0037 -0.0036 0.0157 68. (0.37385) BD*( 2) C 5- C 6 ( 48.55%) 0.6968* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0002 0.0001 0.0000 0.0222 -0.0002 0.1329 -0.0003 0.9908 -0.0021 -0.0020 -0.0137 -0.0066 0.0005 0.0021 ( 51.45%) -0.7173* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 0.0229 -0.0002 0.1338 -0.0007 0.9905 -0.0054 0.0014 0.0070 0.0180 -0.0023 -0.0045 69. (0.02147) BD*( 1) C 5- C 8 ( 48.88%) 0.6992* C 5 s( 32.46%)p 2.08( 67.49%)d 0.00( 0.05%) 0.0000 -0.5698 -0.0005 -0.0007 -0.7629 0.0088 0.3037 0.0020 -0.0235 -0.0003 0.0130 -0.0010 0.0012 -0.0118 0.0130 ( 51.12%) -0.7150* C 8 s( 34.40%)p 1.91( 65.54%)d 0.00( 0.06%) 0.0000 -0.5865 0.0052 -0.0014 0.7320 0.0030 -0.3445 0.0099 0.0284 -0.0010 0.0158 -0.0012 0.0012 -0.0119 0.0146 70. (0.01242) BD*( 1) C 6- H 7 ( 37.86%) 0.6153* C 6 s( 28.87%)p 2.46( 71.05%)d 0.00( 0.08%) 0.0000 -0.5372 -0.0127 0.0024 -0.1307 0.0098 0.8255 -0.0115 -0.1086 0.0013 0.0071 -0.0008 0.0063 0.0210 0.0150 ( 62.14%) -0.7883* H 7 s(100.00%) -1.0000 -0.0020 71. (0.01083) BD*( 1) C 8- C 9 ( 49.83%) 0.7059* C 8 s( 38.00%)p 1.63( 61.94%)d 0.00( 0.06%) 0.0000 -0.6161 0.0192 0.0001 -0.6801 -0.0168 -0.3906 -0.0043 0.0634 0.0005 -0.0183 0.0026 0.0021 -0.0091 0.0143 ( 50.17%) -0.7083* C 9 s( 38.11%)p 1.62( 61.83%)d 0.00( 0.06%) 0.0000 -0.6170 0.0185 0.0021 0.6997 0.0231 0.3559 0.0018 -0.0380 -0.0019 -0.0172 0.0023 0.0017 -0.0107 0.0149 72. (0.10568) BD*( 2) C 8- C 9 ( 54.40%) 0.7376* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 -0.0063 -0.0002 0.0002 -0.0208 0.0001 -0.1152 -0.0003 -0.9928 0.0029 -0.0024 -0.0195 -0.0156 0.0015 0.0034 ( 45.60%) -0.6753* C 9 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0093 -0.0011 0.0001 -0.0078 0.0007 -0.1067 0.0019 -0.9939 0.0107 0.0014 0.0141 0.0152 -0.0013 -0.0032 73. (0.01960) BD*( 1) C 8- H 24 ( 37.12%) 0.6093* C 8 s( 27.59%)p 2.62( 72.33%)d 0.00( 0.08%) 0.0000 -0.5249 -0.0202 0.0012 -0.0189 -0.0050 0.8449 -0.0145 -0.0943 0.0022 0.0016 -0.0001 0.0058 0.0224 0.0161 ( 62.88%) -0.7930* H 24 s(100.00%) -1.0000 -0.0055 74. (0.05685) BD*( 1) C 9- C 10 ( 48.74%) 0.6981* C 9 s( 32.20%)p 2.10( 67.73%)d 0.00( 0.06%) 0.0000 -0.5675 -0.0021 0.0012 -0.7116 -0.0027 0.4121 -0.0063 -0.0334 0.0025 0.0184 -0.0014 0.0016 -0.0087 0.0147 ( 51.26%) -0.7160* C 10 s( 34.77%)p 1.87( 65.17%)d 0.00( 0.06%) 0.0000 -0.5896 -0.0119 0.0000 0.7003 -0.0080 -0.4008 0.0091 0.0225 0.0025 0.0210 -0.0010 0.0003 -0.0076 0.0094 75. (0.01811) BD*( 1) C 9- H 23 ( 38.76%) 0.6226* C 9 s( 29.64%)p 2.37( 70.28%)d 0.00( 0.08%) 0.0000 -0.5443 -0.0101 -0.0036 -0.0518 0.0008 -0.8313 0.0051 0.0948 0.0019 -0.0024 0.0003 0.0058 0.0223 0.0155 ( 61.24%) -0.7826* H 23 s(100.00%) -1.0000 -0.0020 76. (0.06392) BD*( 1) C 10- C 11 ( 52.19%) 0.7224* C 10 s( 34.41%)p 1.90( 65.53%)d 0.00( 0.06%) 0.0000 0.5864 0.0150 0.0021 0.7129 -0.0106 0.3830 -0.0137 -0.0001 0.0019 0.0197 -0.0004 -0.0003 0.0095 -0.0097 ( 47.81%) -0.6915* C 11 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.05%) 0.0000 0.5560 0.0069 0.0017 -0.7380 0.0161 -0.3811 0.0035 0.0052 0.0005 0.0157 -0.0007 0.0012 0.0108 -0.0127 77. (0.00812) BD*( 1) C 10- O 22 ( 65.53%) 0.8095* C 10 s( 30.67%)p 2.26( 69.17%)d 0.01( 0.16%) 0.0000 0.5523 -0.0406 -0.0049 -0.0094 -0.0030 -0.8287 -0.0700 0.0012 0.0035 0.0002 -0.0001 -0.0006 -0.0366 -0.0173 ( 34.47%) -0.5871* O 22 s( 41.47%)p 1.40( 58.24%)d 0.01( 0.29%) 0.0000 0.6439 -0.0099 0.0005 0.0044 0.0006 0.7620 -0.0107 -0.0410 0.0005 0.0009 -0.0003 -0.0035 -0.0475 -0.0248 78. (0.20612) BD*( 2) C 10- O 22 ( 67.34%) 0.8206* C 10 s( 0.02%)p99.99( 99.77%)d13.40( 0.21%) 0.0000 0.0125 -0.0016 -0.0005 -0.0156 0.0028 0.0102 -0.0038 0.9984 -0.0215 0.0009 -0.0001 -0.0463 0.0005 0.0017 ( 32.66%) -0.5715* O 22 s( 0.02%)p99.99( 99.72%)d16.50( 0.26%) 0.0000 0.0126 -0.0004 -0.0001 -0.0221 -0.0005 0.0431 -0.0004 0.9973 -0.0134 -0.0010 0.0007 0.0511 -0.0024 -0.0030 79. (0.01971) BD*( 1) C 11- C 12 ( 48.83%) 0.6988* C 11 s( 34.08%)p 1.93( 65.87%)d 0.00( 0.05%) 0.0000 -0.5837 0.0047 0.0006 -0.6672 0.0013 0.4424 0.0132 0.1333 0.0036 0.0151 0.0050 -0.0042 -0.0066 0.0127 ( 51.17%) -0.7154* C 12 s( 34.61%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 -0.5883 0.0055 -0.0027 0.6756 0.0161 -0.4219 0.0112 -0.1355 0.0007 0.0188 0.0062 -0.0052 -0.0063 0.0151 80. (0.02162) BD*( 1) C 11- C 16 ( 49.24%) 0.7017* C 11 s( 34.96%)p 1.86( 64.99%)d 0.00( 0.05%) 0.0000 -0.5912 0.0082 0.0011 -0.0347 0.0129 -0.7963 -0.0082 -0.1196 -0.0040 -0.0022 0.0003 -0.0065 0.0171 0.0127 ( 50.76%) -0.7125* C 16 s( 35.29%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0000 -0.5941 0.0047 -0.0027 0.0969 0.0185 0.7842 0.0057 0.1473 -0.0021 -0.0031 0.0001 -0.0081 0.0193 0.0147 81. (0.36709) BD*( 2) C 11- C 16 ( 48.24%) 0.6945* C 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0043 -0.0023 0.0001 0.0901 -0.0002 -0.1548 0.0006 0.9837 0.0004 0.0005 0.0044 0.0130 0.0032 0.0032 ( 51.76%) -0.7195* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0027 -0.0021 -0.0006 0.0964 -0.0018 -0.1931 0.0009 0.9762 -0.0050 -0.0032 0.0075 -0.0165 -0.0027 -0.0067 82. (0.01340) BD*( 1) C 12- C 13 ( 49.97%) 0.7069* C 12 s( 35.81%)p 1.79( 64.13%)d 0.00( 0.06%) 0.0000 0.5983 -0.0123 0.0000 0.7267 0.0276 0.3341 -0.0237 -0.0134 -0.0064 0.0172 -0.0007 0.0010 0.0105 -0.0153 ( 50.03%) -0.7073* C 13 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.07%) 0.0000 0.5964 -0.0079 0.0008 -0.7106 -0.0002 -0.3706 -0.0352 0.0036 -0.0061 0.0147 -0.0014 0.0010 0.0138 -0.0157 83. (0.28748) BD*( 2) C 12- C 13 ( 51.92%) 0.7205* C 12 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 0.0008 0.0001 -0.0939 0.0007 0.1642 -0.0007 -0.9817 0.0052 0.0003 -0.0122 -0.0179 -0.0044 -0.0030 ( 48.08%) -0.6934* C 13 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0005 0.0002 0.0001 -0.0933 0.0016 0.1686 -0.0027 -0.9809 0.0138 -0.0036 0.0199 -0.0020 0.0014 -0.0040 84. (0.01556) BD*( 1) C 12- H 21 ( 36.76%) 0.6063* C 12 s( 29.52%)p 2.39( 70.41%)d 0.00( 0.07%) 0.0000 -0.5431 -0.0138 0.0021 0.0695 -0.0047 0.8257 -0.0147 0.1313 -0.0029 -0.0044 -0.0004 -0.0076 0.0209 0.0142 ( 63.24%) -0.7953* H 21 s(100.00%) -1.0000 -0.0041 85. (0.01506) BD*( 1) C 13- C 14 ( 50.08%) 0.7077* C 13 s( 35.15%)p 1.84( 64.79%)d 0.00( 0.06%) 0.0000 -0.5928 0.0086 -0.0004 -0.0859 -0.0335 -0.7893 -0.0146 -0.1272 0.0006 -0.0015 0.0004 -0.0078 0.0193 0.0144 ( 49.92%) -0.7066* C 14 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 -0.5947 0.0076 -0.0008 0.0381 -0.0310 0.7900 0.0176 0.1371 0.0060 -0.0047 -0.0001 -0.0076 0.0188 0.0147 86. (0.01247) BD*( 1) C 13- H 20 ( 37.81%) 0.6149* C 13 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 -0.5403 -0.0133 0.0010 -0.6907 0.0130 0.4572 -0.0077 0.1445 -0.0026 0.0199 0.0068 -0.0050 -0.0086 0.0142 ( 62.19%) -0.7886* H 20 s(100.00%) -1.0000 -0.0016 87. (0.01460) BD*( 1) C 14- C 15 ( 50.06%) 0.7075* C 14 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.07%) 0.0000 0.5950 -0.0083 0.0007 -0.6464 0.0045 0.4540 0.0353 0.1412 0.0059 -0.0171 -0.0065 0.0047 0.0092 -0.0146 ( 49.94%) -0.7067* C 15 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.06%) 0.0000 0.5947 -0.0081 0.0008 0.6728 0.0320 -0.4144 0.0175 -0.1408 0.0002 -0.0181 -0.0064 0.0054 0.0061 -0.0142 88. (0.32345) BD*( 2) C 14- C 15 ( 51.10%) 0.7148* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0008 -0.0003 0.0000 0.0927 -0.0012 -0.1739 0.0023 0.9801 -0.0127 0.0038 -0.0205 0.0007 -0.0017 0.0037 ( 48.90%) -0.6993* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0005 -0.0002 0.0942 -0.0015 -0.1791 0.0022 0.9790 -0.0134 -0.0030 0.0070 -0.0173 -0.0027 -0.0069 89. (0.01198) BD*( 1) C 14- H 19 ( 37.90%) 0.6156* C 14 s( 29.15%)p 2.43( 70.78%)d 0.00( 0.08%) 0.0000 -0.5397 -0.0129 0.0013 -0.7551 0.0137 -0.3705 0.0071 0.0061 0.0000 -0.0181 0.0007 -0.0006 -0.0138 0.0154 ( 62.10%) -0.7880* H 19 s(100.00%) -1.0000 -0.0015 90. (0.01414) BD*( 1) C 15- C 16 ( 50.31%) 0.7093* C 15 s( 35.38%)p 1.82( 64.56%)d 0.00( 0.07%) 0.0000 0.5947 -0.0090 0.0005 -0.7294 -0.0289 -0.3349 0.0214 0.0086 0.0067 0.0170 -0.0005 0.0015 0.0109 -0.0158 ( 49.69%) -0.7049* C 16 s( 35.78%)p 1.79( 64.16%)d 0.00( 0.06%) 0.0000 0.5980 -0.0104 -0.0004 0.7122 0.0003 0.3649 0.0341 0.0002 0.0057 0.0139 -0.0011 0.0011 0.0135 -0.0153 91. (0.01209) BD*( 1) C 15- H 18 ( 37.89%) 0.6155* C 15 s( 29.18%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 -0.5400 -0.0137 0.0011 -0.0622 0.0004 -0.8260 0.0154 -0.1449 0.0027 -0.0032 -0.0002 -0.0085 0.0215 0.0142 ( 62.11%) -0.7881* H 18 s(100.00%) -1.0000 -0.0015 92. (0.01357) BD*( 1) C 16- H 17 ( 38.17%) 0.6178* C 16 s( 28.85%)p 2.46( 71.07%)d 0.00( 0.08%) 0.0000 -0.5370 -0.0122 0.0019 0.6873 -0.0157 -0.4617 0.0002 -0.1578 -0.0003 0.0202 0.0075 -0.0058 -0.0079 0.0140 ( 61.83%) -0.7863* H 17 s(100.00%) -1.0000 -0.0016 93. (0.00469) RY ( 1) C 1 s( 0.07%)p99.99( 92.70%)d99.99( 7.24%) 0.0000 -0.0133 0.0183 0.0122 -0.0270 -0.7320 -0.0204 -0.6164 0.0034 0.0997 -0.2597 0.0373 0.0035 -0.0554 0.0215 94. (0.00242) RY ( 2) C 1 s( 0.28%)p99.99( 98.68%)d 3.71( 1.04%) 0.0000 -0.0003 0.0529 0.0014 0.0257 -0.6403 -0.0308 0.7535 0.0036 -0.0863 -0.0325 0.0032 0.0138 0.0956 0.0028 95. (0.00061) RY ( 3) C 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 -0.0003 0.0011 0.0002 -0.0001 0.0013 -0.0062 0.0093 -0.0403 0.0629 0.5994 -0.7715 0.1199 0.1595 96. (0.00038) RY ( 4) C 1 s( 0.00%)p 1.00( 89.42%)d 0.12( 10.58%) 0.0000 0.0000 0.0024 0.0019 0.0001 0.0219 0.0010 0.1255 0.0067 0.9370 0.0411 0.2774 0.1567 -0.0141 -0.0490 97. (0.00014) RY ( 5) C 1 s( 94.44%)p 0.00( 0.12%)d 0.06( 5.43%) 0.0000 0.0046 0.9495 0.2069 0.0172 0.0226 0.0080 -0.0194 -0.0015 -0.0002 0.1028 -0.0070 -0.0100 -0.1921 0.0817 98. (0.00012) RY ( 6) C 1 s( 4.22%)p 0.30( 1.26%)d22.41( 94.53%) 0.0000 0.0013 0.1919 0.0732 -0.0159 0.0696 0.0250 -0.0822 -0.0030 0.0078 -0.1800 0.0027 0.1374 0.9454 0.0133 99. (0.00005) RY ( 7) C 1 s( 98.51%)p 0.00( 0.03%)d 0.01( 1.46%) 100. (0.00000) RY ( 8) C 1 s( 0.31%)p22.53( 7.10%)d99.99( 92.59%) 101. (0.00000) RY ( 9) C 1 s( 0.26%)p36.57( 9.34%)d99.99( 90.41%) 102. (0.00000) RY (10) C 1 s( 1.97%)p 0.69( 1.37%)d48.98( 96.66%) 103. (0.00457) RY ( 1) C 2 s( 0.18%)p99.99( 92.18%)d41.90( 7.63%) 0.0000 -0.0133 0.0375 0.0154 -0.0309 -0.8951 0.0118 0.3448 -0.0009 -0.0268 0.1844 -0.0193 -0.0249 -0.2011 0.0301 104. (0.00217) RY ( 2) C 2 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 -0.0002 0.0032 0.0014 0.0146 -0.3570 0.0370 -0.9176 -0.0053 0.1334 0.0779 -0.0118 0.0081 0.0700 -0.0009 105. (0.00063) RY ( 3) C 2 s( 0.00%)p 1.00( 1.72%)d57.31( 98.28%) 0.0000 0.0000 0.0000 0.0003 -0.0002 0.0026 -0.0012 0.0172 -0.0091 0.1295 -0.0630 -0.3068 -0.9046 0.1186 0.2288 106. (0.00049) RY ( 4) C 2 s( 0.00%)p 1.00( 88.89%)d 0.12( 11.11%) 0.0000 0.0000 0.0015 0.0003 0.0002 0.0214 0.0011 0.1277 0.0084 0.9339 0.0454 0.3292 0.0175 0.0051 -0.0174 107. (0.00012) RY ( 5) C 2 s( 2.04%)p 0.57( 1.17%)d47.41( 96.79%) 0.0000 0.0010 0.1365 0.0422 -0.0084 0.0425 -0.0283 0.0939 0.0040 -0.0141 0.7160 -0.1123 0.0771 0.6608 0.0093 108. (0.00011) RY ( 6) C 2 s( 96.16%)p 0.00( 0.10%)d 0.04( 3.74%) 0.0000 0.0055 0.9230 0.3311 0.0179 0.0180 -0.0025 -0.0196 -0.0001 0.0010 -0.1506 0.0251 0.0228 -0.0467 0.1066 109. (0.00004) RY ( 7) C 2 s( 98.33%)p 0.00( 0.01%)d 0.02( 1.66%) 110. (0.00000) RY ( 8) C 2 s( 0.08%)p94.21( 7.37%)d99.99( 92.55%) 111. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 9.44%)d 9.60( 90.56%) 112. (0.00000) RY (10) C 2 s( 3.28%)p 0.13( 0.41%)d29.38( 96.31%) 113. (0.00474) RY ( 1) C 3 s( 0.08%)p99.99( 92.77%)d87.64( 7.14%) 0.0000 -0.0135 0.0226 0.0111 -0.0063 -0.1206 0.0330 0.9466 -0.0044 -0.1264 0.0832 -0.0160 0.0373 0.2500 0.0191 114. (0.00242) RY ( 2) C 3 s( 0.38%)p99.99( 98.57%)d 2.81( 1.05%) 0.0000 -0.0001 0.0612 0.0023 0.0397 -0.9833 0.0055 -0.1250 -0.0017 0.0411 -0.0915 0.0124 0.0091 0.0437 0.0035 115. (0.00063) RY ( 3) C 3 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0032 0.0020 -0.0003 0.0004 -0.0015 -0.0032 -0.0105 -0.0226 0.1368 0.9763 0.1479 0.0012 -0.0747 116. (0.00037) RY ( 4) C 3 s( 0.00%)p 1.00( 89.13%)d 0.12( 10.87%) 0.0000 0.0001 0.0051 0.0007 0.0001 0.0232 0.0007 0.1279 0.0063 0.9351 0.0026 0.0741 -0.3100 0.0439 0.0718 117. (0.00016) RY ( 5) C 3 s( 95.02%)p 0.00( 0.20%)d 0.05( 4.78%) 0.0000 0.0047 0.9515 0.2115 0.0068 0.0398 -0.0175 -0.0061 0.0021 -0.0048 0.1669 -0.0210 0.0005 -0.1156 0.0785 118. (0.00012) RY ( 6) C 3 s( 3.68%)p 0.35( 1.28%)d25.83( 95.04%) 0.0000 0.0013 0.1727 0.0835 -0.0286 0.1078 -0.0075 0.0164 0.0017 -0.0059 -0.9256 0.1206 0.0665 0.2718 0.0289 119. (0.00004) RY ( 7) C 3 s( 97.78%)p 0.00( 0.05%)d 0.02( 2.17%) 120. (0.00000) RY ( 8) C 3 s( 0.42%)p16.82( 7.11%)d99.99( 92.47%) 121. (0.00000) RY ( 9) C 3 s( 0.00%)p 1.00( 10.82%)d 8.24( 89.17%) 122. (0.00000) RY (10) C 3 s( 2.71%)p 0.07( 0.18%)d35.85( 97.11%) 123. (0.00439) RY ( 1) C 4 s( 0.02%)p99.99( 92.67%)d99.99( 7.32%) 0.0000 0.0117 0.0036 -0.0061 -0.0254 -0.7350 -0.0159 -0.6128 0.0027 0.1002 0.2586 -0.0376 -0.0025 0.0662 -0.0219 124. (0.00208) RY ( 2) C 4 s( 0.28%)p99.99( 97.19%)d 8.95( 2.53%) 0.0000 -0.0123 0.0446 0.0262 0.0152 -0.6371 -0.0212 0.7464 0.0024 -0.0901 0.0336 0.0011 -0.0217 -0.1535 0.0110 125. (0.00061) RY ( 3) C 4 s( 0.00%)p 1.00( 8.84%)d10.31( 91.16%) 0.0000 0.0000 0.0046 0.0020 0.0002 0.0083 0.0017 0.0387 0.0118 0.2944 0.0610 0.5740 -0.7360 0.1151 0.1532 126. (0.00040) RY ( 4) C 4 s( 0.00%)p 1.00( 82.67%)d 0.21( 17.33%) 0.0000 -0.0001 0.0006 0.0002 -0.0001 -0.0189 0.0004 -0.1254 0.0024 -0.9004 0.0523 0.4105 -0.0413 0.0168 -0.0071 127. (0.00017) RY ( 5) C 4 s( 93.43%)p 0.01( 0.78%)d 0.06( 5.79%) 0.0000 0.0058 0.9276 0.2716 -0.0193 0.0497 0.0017 -0.0697 0.0001 0.0083 0.0292 0.0041 -0.0051 -0.2234 0.0844 128. (0.00008) RY ( 6) C 4 s( 13.90%)p 0.13( 1.82%)d 6.06( 84.28%) 129. (0.00004) RY ( 7) C 4 s( 71.12%)p 0.03( 2.11%)d 0.38( 26.77%) 130. (0.00001) RY ( 8) C 4 s( 19.61%)p 0.28( 5.56%)d 3.82( 74.83%) 131. (0.00001) RY ( 9) C 4 s( 0.12%)p70.39( 8.52%)d99.99( 91.36%) 132. (0.00000) RY (10) C 4 s( 1.59%)p 0.01( 0.02%)d61.76( 98.39%) 133. (0.00545) RY ( 1) C 5 s( 0.58%)p99.99( 94.98%)d 7.63( 4.44%) 0.0000 -0.0027 0.0762 -0.0014 0.0111 0.8220 -0.0121 0.5179 0.0016 -0.0751 0.2074 -0.0262 -0.0020 0.0254 0.0026 134. (0.00463) RY ( 2) C 5 s( 0.97%)p95.82( 93.10%)d 6.10( 5.92%) 0.0000 -0.0069 0.0973 -0.0142 0.0140 0.5029 0.0004 -0.8185 -0.0004 0.0893 0.0730 -0.0052 -0.0268 -0.2295 0.0228 135. (0.00068) RY ( 3) C 5 s( 0.00%)p 1.00( 4.40%)d21.73( 95.60%) 0.0000 0.0000 0.0061 -0.0023 0.0003 0.0031 0.0019 0.0255 0.0147 0.2076 0.1031 0.6979 0.6471 -0.0775 -0.1832 136. (0.00056) RY ( 4) C 5 s( 0.01%)p 1.00( 25.24%)d 2.96( 74.75%) 0.0000 0.0000 -0.0051 0.0051 0.0001 -0.0092 -0.0004 -0.0594 -0.0034 -0.4988 -0.0383 -0.5146 0.6725 -0.0976 -0.1395 137. (0.00028) RY ( 5) C 5 s( 0.12%)p99.99( 70.31%)d99.99( 29.58%) 0.0000 0.0001 0.0339 0.0031 -0.0001 -0.0197 -0.0001 -0.0958 0.0033 -0.8328 0.0577 0.4809 -0.2423 0.0287 0.0403 138. (0.00019) RY ( 6) C 5 s( 42.76%)p 0.09( 3.83%)d 1.25( 53.41%) 0.0000 0.0015 0.5706 0.3194 -0.0027 -0.0717 -0.0156 0.1814 0.0018 0.0002 -0.2926 0.0295 -0.0670 -0.6649 0.0317 139. (0.00015) RY ( 7) C 5 s( 72.39%)p 0.02( 1.25%)d 0.36( 26.36%) 0.0000 0.0027 0.8077 -0.2675 -0.0022 -0.0827 0.0127 -0.0698 -0.0018 0.0254 0.1500 -0.0404 0.0769 0.4810 0.0471 140. (0.00008) RY ( 8) C 5 s( 62.10%)p 0.03( 1.66%)d 0.58( 36.23%) 141. (0.00002) RY ( 9) C 5 s( 16.98%)p 0.31( 5.27%)d 4.58( 77.75%) 142. (0.00000) RY (10) C 5 s( 4.15%)p 0.01( 0.06%)d23.09( 95.79%) 143. (0.00475) RY ( 1) C 6 s( 0.01%)p99.99( 93.14%)d99.99( 6.85%) 0.0000 0.0106 0.0032 -0.0028 -0.0074 -0.2185 0.0286 0.9318 -0.0037 -0.1209 -0.0786 0.0156 -0.0357 -0.2460 -0.0166 144. (0.00202) RY ( 2) C 6 s( 0.20%)p99.99( 96.86%)d14.76( 2.94%) 0.0000 -0.0128 0.0326 0.0276 0.0268 -0.9586 0.0039 -0.2153 -0.0013 0.0518 0.1639 -0.0188 -0.0059 -0.0440 0.0151 145. (0.00066) RY ( 3) C 6 s( 0.00%)p 1.00( 9.95%)d 9.05( 90.05%) 0.0000 0.0000 0.0029 0.0018 0.0002 -0.0084 0.0012 -0.0425 0.0083 -0.3123 -0.1256 -0.9210 -0.1743 0.0016 0.0782 146. (0.00047) RY ( 4) C 6 s( 0.00%)p 1.00( 84.06%)d 0.19( 15.94%) 0.0000 0.0000 0.0013 0.0017 0.0001 0.0206 0.0005 0.1229 0.0038 0.9083 -0.0444 -0.3461 0.1888 -0.0326 -0.0307 147. (0.00017) RY ( 5) C 6 s( 88.37%)p 0.01( 0.90%)d 0.12( 10.73%) 0.0000 0.0069 0.8883 0.3074 -0.0182 0.0889 0.0107 0.0246 -0.0011 -0.0055 0.2938 -0.0293 0.0128 -0.0784 0.1177 148. (0.00008) RY ( 6) C 6 s( 15.20%)p 0.14( 2.10%)d 5.44( 82.69%) 149. (0.00004) RY ( 7) C 6 s( 82.57%)p 0.01( 1.24%)d 0.20( 16.19%) 150. (0.00002) RY ( 8) C 6 s( 0.01%)p 1.00( 6.04%)d15.56( 93.96%) 151. (0.00001) RY ( 9) C 6 s( 11.54%)p 0.50( 5.80%)d 7.16( 82.66%) 152. (0.00000) RY (10) C 6 s( 2.17%)p 0.04( 0.09%)d45.08( 97.74%) 153. (0.00099) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 154. (0.00635) RY ( 1) C 8 s( 1.63%)p57.61( 94.11%)d 2.61( 4.26%) 0.0000 -0.0010 0.1271 0.0134 -0.0061 -0.2516 0.0224 0.9315 -0.0031 -0.0972 0.0082 0.0030 -0.0232 -0.2048 -0.0067 155. (0.00372) RY ( 2) C 8 s( 0.46%)p99.99( 97.46%)d 4.55( 2.08%) 0.0000 0.0119 0.0653 -0.0134 0.0130 -0.9498 -0.0017 -0.2524 0.0002 0.0928 0.1407 -0.0260 0.0021 0.0190 -0.0008 156. (0.00076) RY ( 3) C 8 s( 0.01%)p99.99( 21.11%)d99.99( 78.88%) 0.0000 -0.0001 0.0091 0.0048 0.0004 0.0359 0.0024 0.0552 0.0180 0.4543 -0.1212 -0.8785 0.0398 -0.0254 0.0114 157. (0.00033) RY ( 4) C 8 s( 93.58%)p 0.03( 2.88%)d 0.04( 3.54%) 0.0000 0.0055 0.9655 0.0594 0.0108 0.0854 0.0275 -0.1433 -0.0035 -0.0092 -0.0939 0.0172 -0.0189 -0.1499 0.0585 158. (0.00014) RY ( 5) C 8 s( 0.53%)p99.99( 68.82%)d57.36( 30.65%) 0.0000 -0.0004 -0.0057 0.0729 -0.0078 -0.0016 0.0016 -0.1043 0.0069 -0.8229 0.2791 -0.4698 -0.0442 -0.0720 0.0263 159. (0.00010) RY ( 6) C 8 s( 8.79%)p 1.28( 11.27%)d 9.09( 79.94%) 160. (0.00007) RY ( 7) C 8 s( 58.85%)p 0.03( 1.71%)d 0.67( 39.44%) 161. (0.00001) RY ( 8) C 8 s( 32.44%)p 0.08( 2.57%)d 2.00( 64.99%) 162. (0.00001) RY ( 9) C 8 s( 0.06%)p 3.98( 0.22%)d99.99( 99.72%) 163. (0.00000) RY (10) C 8 s( 3.65%)p 0.03( 0.11%)d26.39( 96.24%) 164. (0.00392) RY ( 1) C 9 s( 2.04%)p44.88( 91.75%)d 3.04( 6.21%) 0.0000 0.0037 0.1409 -0.0242 -0.0008 0.2745 -0.0159 -0.9144 0.0006 0.0751 0.0635 -0.0093 -0.0251 -0.2395 -0.0002 165. (0.00236) RY ( 2) C 9 s( 1.10%)p87.29( 96.22%)d 2.43( 2.68%) 0.0000 0.0114 -0.0681 0.0791 -0.0145 0.9324 -0.0065 0.3040 0.0024 0.0103 0.1275 0.0010 -0.0084 -0.1015 -0.0143 166. (0.00080) RY ( 3) C 9 s( 10.89%)p 7.71( 84.00%)d 0.47( 5.11%) 0.0000 0.0018 0.3287 -0.0295 -0.0082 0.0528 -0.0052 -0.0255 -0.0096 -0.9145 -0.0019 -0.1559 0.1532 0.0574 0.0030 167. (0.00064) RY ( 4) C 9 s( 81.16%)p 0.14( 11.56%)d 0.09( 7.28%) 0.0000 0.0063 0.8968 -0.0851 -0.0122 0.0474 -0.0053 0.1229 0.0038 0.3132 0.0516 0.1097 -0.0434 0.2339 0.0389 168. (0.00019) RY ( 5) C 9 s( 0.21%)p20.55( 4.22%)d99.99( 95.58%) 0.0000 -0.0013 -0.0034 0.0452 -0.0033 -0.0257 -0.0041 0.0119 0.0097 -0.2031 -0.0092 0.9501 -0.1552 -0.1679 -0.0274 169. (0.00013) RY ( 6) C 9 s( 23.70%)p 0.20( 4.69%)d 3.02( 71.61%) 0.0000 -0.0026 0.2471 0.4195 -0.0121 -0.1176 -0.0226 0.1764 0.0006 0.0356 -0.3122 -0.1658 -0.0534 -0.7636 -0.0728 170. (0.00005) RY ( 7) C 9 s( 3.16%)p 1.27( 4.00%)d29.39( 92.84%) 171. (0.00002) RY ( 8) C 9 s( 70.55%)p 0.03( 2.14%)d 0.39( 27.31%) 172. (0.00001) RY ( 9) C 9 s( 7.10%)p 0.22( 1.59%)d12.86( 91.31%) 173. (0.00000) RY (10) C 9 s( 0.13%)p 0.35( 0.05%)d99.99( 99.82%) 174. (0.01665) RY ( 1) C 10 s( 11.70%)p 7.51( 87.84%)d 0.04( 0.46%) 0.0000 0.0505 0.3371 -0.0276 0.0020 0.0208 -0.0587 0.9351 0.0041 -0.0080 0.0035 0.0099 0.0038 -0.0661 -0.0106 175. (0.00569) RY ( 2) C 10 s( 0.02%)p99.99( 76.98%)d99.99( 23.00%) 0.0000 0.0018 0.0108 0.0096 -0.0020 0.8709 -0.0002 -0.0262 -0.0063 -0.1034 0.4785 -0.0201 -0.0220 -0.0117 0.0022 176. (0.00253) RY ( 3) C 10 s( 0.14%)p99.99( 24.12%)d99.99( 75.74%) 0.0000 -0.0004 0.0346 -0.0137 0.0312 0.4417 -0.0011 -0.0241 -0.0109 -0.2107 -0.8580 0.0202 -0.1367 -0.0454 0.0119 177. (0.00191) RY ( 4) C 10 s( 0.10%)p99.99( 13.58%)d99.99( 86.32%) 0.0000 -0.0005 0.0082 0.0302 0.0044 0.1452 0.0022 -0.0076 0.0493 0.3350 -0.1539 -0.0685 0.9120 -0.0295 -0.0477 178. (0.00078) RY ( 5) C 10 s( 57.00%)p 0.15( 8.65%)d 0.60( 34.35%) 0.0000 -0.0012 0.7538 -0.0415 -0.0042 -0.0362 -0.0436 -0.2352 0.0005 -0.1673 0.0158 -0.0584 0.0769 0.5779 -0.0004 179. (0.00059) RY ( 6) C 10 s( 0.09%)p24.73( 2.25%)d99.99( 97.65%) 0.0000 -0.0028 0.0297 -0.0046 -0.0009 -0.0447 0.0063 -0.0135 -0.0039 -0.1425 0.0033 -0.9702 -0.0206 -0.1837 -0.0343 180. (0.00016) RY ( 7) C 10 s( 92.22%)p 0.00( 0.04%)d 0.08( 7.73%) 0.0000 0.0064 0.1001 0.9551 -0.0016 -0.0125 -0.0079 -0.0103 -0.0007 -0.0107 -0.0049 0.0045 -0.0152 -0.0680 0.2691 181. (0.00012) RY ( 8) C 10 s( 23.78%)p 1.83( 43.49%)d 1.38( 32.73%) 0.0000 -0.0157 0.4840 -0.0577 -0.0013 0.0641 0.0100 -0.2060 0.0013 0.6231 -0.0259 0.0264 -0.2668 -0.4955 -0.0962 182. (0.00007) RY ( 9) C 10 s( 6.93%)p 6.25( 43.31%)d 7.18( 49.76%) 183. (0.00000) RY (10) C 10 s( 8.15%)p 0.01( 0.09%)d11.27( 91.77%) 184. (0.00504) RY ( 1) C 11 s( 1.29%)p74.95( 96.89%)d 1.41( 1.82%) 0.0000 -0.0006 0.1114 -0.0227 0.0018 0.5652 0.0172 -0.8045 0.0035 -0.0443 0.1221 0.0090 -0.0037 -0.0563 0.0072 185. (0.00499) RY ( 2) C 11 s( 1.74%)p52.53( 91.57%)d 3.84( 6.69%) 0.0000 0.0008 0.1320 0.0035 -0.0200 -0.7835 -0.0090 -0.5483 0.0012 0.0240 -0.1787 -0.0174 0.0314 -0.1820 0.0241 186. (0.00074) RY ( 3) C 11 s( 72.24%)p 0.07( 5.11%)d 0.31( 22.65%) 0.0000 0.0044 0.8494 -0.0286 0.0071 0.0397 0.0133 0.0859 0.0001 0.2047 -0.1357 -0.1128 0.1585 0.3972 0.1116 187. (0.00068) RY ( 4) C 11 s( 4.94%)p 0.02( 0.10%)d19.23( 94.96%) 0.0000 0.0013 0.2216 -0.0160 0.0022 0.0181 0.0015 0.0232 0.0116 -0.0059 -0.1821 0.3108 -0.8511 -0.0268 -0.3079 188. (0.00053) RY ( 5) C 11 s( 3.93%)p22.33( 87.67%)d 2.14( 8.40%) 0.0000 0.0009 0.1976 0.0144 -0.0010 -0.0322 0.0052 0.0491 -0.0015 -0.9345 -0.0354 0.2381 0.1539 0.0486 -0.0070 189. (0.00023) RY ( 6) C 11 s( 0.05%)p99.99( 8.08%)d99.99( 91.87%) 0.0000 0.0007 -0.0100 0.0194 -0.0020 -0.0079 0.0037 -0.0032 0.0091 -0.2840 -0.0063 -0.8915 -0.3458 0.0383 0.0534 190. (0.00011) RY ( 7) C 11 s( 15.86%)p 0.21( 3.33%)d 5.10( 80.81%) 0.0000 0.0022 0.3886 -0.0869 0.0135 -0.0072 -0.0163 0.1799 -0.0007 0.0199 0.5195 -0.0375 -0.0177 -0.7297 0.0645 191. (0.00007) RY ( 8) C 11 s( 88.42%)p 0.01( 1.06%)d 0.12( 10.52%) 192. (0.00003) RY ( 9) C 11 s( 8.55%)p 0.74( 6.28%)d 9.96( 85.17%) 193. (0.00000) RY (10) C 11 s( 3.03%)p 0.02( 0.05%)d32.04( 96.93%) 194. (0.00533) RY ( 1) C 12 s( 0.01%)p 1.00( 95.13%)d 0.05( 4.86%) 0.0000 0.0074 -0.0001 -0.0065 -0.0005 0.3591 0.0287 0.9008 0.0052 0.1003 0.0279 0.0137 0.0331 -0.2150 -0.0167 195. (0.00308) RY ( 2) C 12 s( 0.22%)p99.99( 97.60%)d 9.66( 2.17%) 0.0000 -0.0127 0.0406 0.0210 -0.0295 0.9151 -0.0097 -0.3170 0.0014 -0.1929 -0.1101 -0.0385 -0.0158 0.0878 0.0137 196. (0.00063) RY ( 3) C 12 s( 0.00%)p 1.00( 23.45%)d 3.26( 76.55%) 0.0000 -0.0006 -0.0046 0.0050 0.0008 0.0574 -0.0014 -0.0856 0.0107 0.4730 0.1334 -0.8403 0.1030 -0.0748 0.1593 197. (0.00040) RY ( 4) C 12 s( 0.11%)p99.99( 67.33%)d99.99( 32.56%) 0.0000 0.0011 0.0317 0.0094 0.0008 -0.1265 -0.0018 0.1415 0.0064 -0.7983 0.1221 -0.4821 -0.2754 -0.0486 0.0020 198. (0.00021) RY ( 5) C 12 s( 84.83%)p 0.01( 0.64%)d 0.17( 14.52%) 0.0000 0.0071 0.8866 0.2494 0.0177 -0.0717 0.0151 0.0257 0.0011 0.0092 -0.3500 -0.0269 0.0344 -0.0651 0.1288 199. (0.00011) RY ( 6) C 12 s( 14.70%)p 0.07( 1.01%)d 5.73( 84.29%) 0.0000 0.0002 0.3114 0.2237 -0.0239 0.0791 0.0063 -0.0235 0.0027 0.0517 0.8867 0.1571 -0.0659 0.1655 0.0144 200. (0.00004) RY ( 7) C 12 s( 86.62%)p 0.01( 0.90%)d 0.14( 12.48%) 201. (0.00002) RY ( 8) C 12 s( 10.25%)p 0.50( 5.16%)d 8.25( 84.59%) 202. (0.00001) RY ( 9) C 12 s( 0.23%)p38.87( 8.92%)d99.99( 90.85%) 203. (0.00000) RY (10) C 12 s( 3.08%)p 0.01( 0.04%)d31.49( 96.88%) 204. (0.00463) RY ( 1) C 13 s( 0.08%)p99.99( 92.43%)d93.29( 7.49%) 0.0000 -0.0134 0.0230 0.0096 0.0271 0.8004 -0.0190 -0.5055 -0.0054 -0.1644 0.2464 0.0574 -0.0115 -0.1019 0.0196 205. (0.00233) RY ( 2) C 13 s( 0.20%)p99.99( 98.75%)d 5.20( 1.05%) 0.0000 0.0002 0.0447 -0.0046 -0.0228 0.5414 -0.0324 0.8281 -0.0035 0.0837 0.0312 -0.0020 -0.0204 0.0954 -0.0004 206. (0.00059) RY ( 3) C 13 s( 0.01%)p99.99( 2.95%)d99.99( 97.04%) 0.0000 0.0000 0.0108 0.0024 -0.0012 -0.0151 0.0020 0.0271 -0.0107 -0.1685 0.0107 -0.5279 -0.7940 -0.1912 -0.1573 207. (0.00036) RY ( 4) C 13 s( 0.07%)p99.99( 86.08%)d99.99( 13.85%) 0.0000 -0.0001 0.0260 0.0063 0.0000 0.0922 -0.0005 -0.1547 0.0054 0.9101 0.0622 -0.3589 0.0287 -0.0120 0.0693 208. (0.00016) RY ( 5) C 13 s( 96.02%)p 0.00( 0.41%)d 0.04( 3.57%) 0.0000 0.0039 0.9503 0.2389 -0.0114 -0.0324 0.0157 -0.0452 0.0043 -0.0245 -0.0388 0.0164 -0.0451 0.1704 0.0531 209. (0.00012) RY ( 6) C 13 s( 3.25%)p 0.29( 0.95%)d29.43( 95.79%) 0.0000 0.0018 0.1725 -0.0527 -0.0185 0.0373 -0.0224 0.0838 -0.0021 0.0165 -0.3270 0.0263 0.1846 -0.9016 0.0576 210. (0.00005) RY ( 7) C 13 s( 97.81%)p 0.00( 0.09%)d 0.02( 2.10%) 211. (0.00000) RY ( 8) C 13 s( 0.56%)p12.47( 7.02%)d99.99( 92.41%) 212. (0.00000) RY ( 9) C 13 s( 0.02%)p99.99( 10.80%)d99.99( 89.18%) 213. (0.00000) RY (10) C 13 s( 2.03%)p 0.34( 0.70%)d47.97( 97.27%) 214. (0.00459) RY ( 1) C 14 s( 0.20%)p99.99( 92.16%)d38.81( 7.64%) 0.0000 -0.0132 0.0396 0.0150 0.0298 0.8631 0.0152 0.4189 -0.0001 -0.0041 -0.2142 -0.0170 0.0408 -0.1653 0.0349 215. (0.00218) RY ( 2) C 14 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 0.0000 0.0001 0.0009 0.0007 -0.0176 0.4242 0.0348 -0.8753 0.0079 -0.2027 -0.0628 -0.0168 -0.0098 0.0826 -0.0007 216. (0.00065) RY ( 3) C 14 s( 0.00%)p 1.00( 1.51%)d65.19( 98.49%) 0.0000 -0.0001 0.0015 0.0044 -0.0010 0.0132 0.0016 -0.0236 -0.0092 0.1195 0.1617 -0.4294 0.8085 0.1102 0.3294 217. (0.00040) RY ( 4) C 14 s( 0.00%)p 1.00( 88.23%)d 0.13( 11.76%) 0.0000 -0.0001 0.0013 0.0044 0.0004 0.0884 -0.0009 -0.1710 0.0076 0.9194 0.0227 -0.2281 -0.2427 -0.0682 -0.0393 218. (0.00013) RY ( 5) C 14 s( 84.78%)p 0.00( 0.26%)d 0.18( 14.96%) 0.0000 0.0048 0.8682 0.3066 -0.0196 -0.0087 0.0030 -0.0447 0.0027 -0.0116 0.2617 0.0890 -0.0046 -0.2588 0.0788 219. (0.00012) RY ( 6) C 14 s( 13.91%)p 0.08( 1.05%)d 6.11( 85.04%) 0.0000 0.0022 0.3505 0.1273 0.0063 -0.0553 -0.0270 0.0783 -0.0054 0.0223 -0.5485 -0.1635 -0.0921 0.7161 0.0390 220. (0.00004) RY ( 7) C 14 s( 98.43%)p 0.00( 0.01%)d 0.02( 1.56%) 221. (0.00000) RY ( 8) C 14 s( 0.03%)p99.99( 7.09%)d99.99( 92.88%) 222. (0.00000) RY ( 9) C 14 s( 0.07%)p99.99( 10.08%)d99.99( 89.85%) 223. (0.00000) RY (10) C 14 s( 2.65%)p 0.34( 0.90%)d36.35( 96.45%) 224. (0.00481) RY ( 1) C 15 s( 0.09%)p99.99( 92.86%)d82.72( 7.05%) 0.0000 -0.0133 0.0241 0.0097 0.0043 0.0320 0.0329 0.9477 0.0059 0.1682 -0.0407 -0.0292 -0.0493 0.2555 0.0170 225. (0.00242) RY ( 2) C 15 s( 0.36%)p99.99( 98.53%)d 3.03( 1.10%) 0.0000 -0.0006 0.0602 0.0039 -0.0402 0.9858 0.0022 -0.0214 0.0044 -0.1065 0.0977 0.0087 -0.0165 0.0337 0.0020 226. (0.00059) RY ( 3) C 15 s( 0.00%)p 1.00( 0.46%)d99.99( 99.53%) 0.0000 -0.0002 -0.0002 0.0059 0.0012 0.0001 -0.0019 -0.0125 0.0099 0.0662 0.1868 -0.9598 0.0550 -0.0784 0.1734 227. (0.00043) RY ( 4) C 15 s( 0.02%)p99.99( 89.76%)d99.99( 10.23%) 0.0000 0.0002 0.0123 -0.0032 -0.0003 -0.0973 0.0008 0.1683 -0.0066 -0.9272 0.0332 -0.0279 0.2948 0.0492 0.1053 228. (0.00019) RY ( 5) C 15 s( 93.60%)p 0.00( 0.19%)d 0.07( 6.20%) 0.0000 0.0048 0.9483 0.1917 -0.0066 -0.0334 -0.0177 -0.0197 -0.0022 0.0088 -0.2282 -0.0245 -0.0004 -0.0664 0.0702 229. (0.00011) RY ( 6) C 15 s( 5.31%)p 0.25( 1.35%)d17.56( 93.34%) 0.0000 0.0018 0.2196 0.0700 0.0289 -0.1117 -0.0053 0.0005 -0.0037 0.0112 0.9352 0.1669 -0.1229 0.1256 0.0056 230. (0.00004) RY ( 7) C 15 s( 98.05%)p 0.00( 0.03%)d 0.02( 1.92%) 231. (0.00000) RY ( 8) C 15 s( 0.20%)p34.95( 6.98%)d99.99( 92.82%) 232. (0.00000) RY ( 9) C 15 s( 1.37%)p 2.86( 3.92%)d69.10( 94.70%) 233. (0.00000) RY (10) C 15 s( 1.06%)p 5.74( 6.08%)d87.65( 92.86%) 234. (0.00434) RY ( 1) C 16 s( 0.11%)p99.99( 92.75%)d66.40( 7.15%) 0.0000 -0.0116 0.0263 0.0158 -0.0270 -0.7325 0.0103 0.5973 0.0038 0.1821 0.2358 0.0582 -0.0119 -0.1093 0.0185 235. (0.00190) RY ( 2) C 16 s( 0.05%)p99.99( 97.91%)d38.01( 2.04%) 0.0000 -0.0115 0.0174 0.0101 -0.0109 0.6352 -0.0242 0.7542 -0.0027 0.0778 -0.0587 0.0000 0.0296 -0.1260 0.0143 236. (0.00068) RY ( 3) C 16 s( 0.30%)p17.70( 5.29%)d99.99( 94.41%) 0.0000 0.0002 0.0505 0.0210 0.0015 -0.0246 -0.0019 0.0380 0.0092 -0.2253 -0.0207 0.5173 0.7843 0.1852 0.1634 237. (0.00046) RY ( 4) C 16 s( 0.45%)p99.99( 86.60%)d28.63( 12.94%) 0.0000 -0.0009 0.0641 0.0202 0.0028 0.0914 -0.0001 -0.1728 0.0024 0.9098 -0.0569 0.3493 0.0382 0.0290 -0.0435 238. (0.00015) RY ( 5) C 16 s( 95.09%)p 0.01( 0.59%)d 0.05( 4.32%) 0.0000 0.0054 0.9355 0.2753 0.0177 0.0005 0.0002 -0.0532 0.0003 -0.0521 -0.0220 -0.0557 -0.0159 -0.1838 0.0746 239. (0.00010) RY ( 6) C 16 s( 6.56%)p 0.27( 1.80%)d13.96( 91.63%) 0.0000 0.0011 0.1091 0.2318 -0.0144 0.0793 -0.0226 0.1049 -0.0024 0.0060 0.3370 -0.0056 -0.2163 0.8682 0.0466 240. (0.00005) RY ( 7) C 16 s( 56.98%)p 0.05( 3.12%)d 0.70( 39.90%) 241. (0.00002) RY ( 8) C 16 s( 39.23%)p 0.10( 4.02%)d 1.45( 56.75%) 242. (0.00001) RY ( 9) C 16 s( 0.21%)p37.46( 7.73%)d99.99( 92.06%) 243. (0.00000) RY (10) C 16 s( 1.09%)p 0.33( 0.35%)d90.50( 98.56%) 244. (0.00095) RY ( 1) H 17 s(100.00%) -0.0016 1.0000 245. (0.00083) RY ( 1) H 18 s(100.00%) -0.0015 1.0000 246. (0.00080) RY ( 1) H 19 s(100.00%) -0.0015 1.0000 247. (0.00081) RY ( 1) H 20 s(100.00%) -0.0016 1.0000 248. (0.00190) RY ( 1) H 21 s(100.00%) -0.0041 1.0000 249. (0.00218) RY ( 1) O 22 s( 0.01%)p99.99( 99.01%)d94.50( 0.98%) 0.0000 0.0005 0.0076 0.0067 0.0087 -0.9947 0.0012 0.0158 -0.0006 -0.0199 0.0983 -0.0048 0.0020 0.0095 0.0015 250. (0.00055) RY ( 2) O 22 s( 0.00%)p 1.00( 96.55%)d 0.04( 3.44%) 0.0000 0.0001 -0.0028 0.0060 -0.0023 0.0228 -0.0002 -0.0357 -0.0224 -0.9815 0.0317 -0.0337 0.1793 0.0080 -0.0079 251. (0.00013) RY ( 3) O 22 s( 43.86%)p 1.02( 44.75%)d 0.26( 11.39%) 0.0000 0.0118 0.6508 0.1221 0.0019 0.0150 0.0311 0.6678 -0.0015 -0.0190 -0.0524 -0.0353 0.0285 0.2968 0.1451 252. (0.00006) RY ( 4) O 22 s( 49.57%)p 0.83( 40.93%)d 0.19( 9.50%) 253. (0.00004) RY ( 5) O 22 s( 81.84%)p 0.02( 1.25%)d 0.21( 16.91%) 254. (0.00002) RY ( 6) O 22 s( 8.63%)p 0.13( 1.16%)d10.46( 90.21%) 255. (0.00002) RY ( 7) O 22 s( 4.44%)p 0.07( 0.30%)d21.47( 95.27%) 256. (0.00000) RY ( 8) O 22 s( 10.35%)p 0.21( 2.19%)d 8.45( 87.46%) 257. (0.00000) RY ( 9) O 22 s( 0.35%)p17.72( 6.27%)d99.99( 93.38%) 258. (0.00000) RY (10) O 22 s( 0.97%)p 8.55( 8.34%)d93.06( 90.69%) 259. (0.00099) RY ( 1) H 23 s(100.00%) -0.0020 1.0000 260. (0.00260) RY ( 1) H 24 s(100.00%) -0.0055 1.0000 261. (0.00095) RY ( 1) H 25 s(100.00%) -0.0017 1.0000 262. (0.00081) RY ( 1) H 26 s(100.00%) -0.0015 1.0000 263. (0.00078) RY ( 1) H 27 s(100.00%) -0.0015 1.0000 264. (0.00081) RY ( 1) H 28 s(100.00%) -0.0015 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 =============================================================================== 17. LP ( 1) O 22 -- -- 88.4 269.6 -- -- -- -- 18. LP ( 2) O 22 -- -- 91.3 179.2 -- -- -- -- 19. BD ( 1) C 1- C 2 97.4 99.2 97.3 101.1 1.9 82.5 277.3 1.9 20. BD ( 2) C 1- C 2 97.4 99.2 172.9 261.1 89.3 7.3 76.9 89.4 21. BD ( 1) C 1- C 6 88.5 339.1 88.2 337.5 1.7 91.3 160.8 1.7 23. BD ( 1) C 2- C 3 95.8 38.4 96.0 40.3 1.9 84.3 216.6 1.8 25. BD ( 1) C 3- C 4 88.4 339.1 88.6 340.7 1.6 91.7 157.7 1.5 26. BD ( 2) C 3- C 4 88.4 339.1 171.7 264.7 89.3 171.9 255.3 89.3 28. BD ( 1) C 4- C 5 82.6 280.0 -- -- -- 97.4 98.0 1.9 30. BD ( 1) C 5- C 6 84.3 217.6 84.2 218.9 1.2 -- -- -- 31. BD ( 2) C 5- C 6 84.3 217.6 7.4 84.3 89.4 8.4 78.7 89.3 32. BD ( 1) C 5- C 8 88.2 336.5 -- -- -- 92.0 154.4 2.1 34. BD ( 1) C 8- C 9 93.7 28.2 94.6 30.2 2.2 -- -- -- 35. BD ( 2) C 8- C 9 93.7 28.2 7.5 73.7 88.4 5.6 92.8 88.7 39. BD ( 1) C 10- C 11 90.3 29.3 -- -- -- 89.6 208.0 1.3 40. BD ( 1) C 10- O 22 88.5 269.5 89.8 269.3 1.3 92.8 89.7 1.3 41. BD ( 2) C 10- O 22 88.5 269.5 1.9 242.6 86.8 3.5 110.9 88.2 42. BD ( 1) C 11- C 12 99.5 327.2 99.4 326.1 1.1 -- -- -- 43. BD ( 1) C 11- C 16 80.4 85.0 81.3 87.4 2.5 100.6 263.6 1.7 44. BD ( 2) C 11- C 16 80.4 85.0 9.8 302.9 88.2 13.2 295.4 88.1 45. BD ( 1) C 12- C 13 90.6 26.1 91.0 24.5 1.7 89.8 207.7 1.6 46. BD ( 2) C 12- C 13 90.6 26.1 10.8 303.7 89.2 10.7 295.6 89.3 48. BD ( 1) C 13- C 14 80.5 85.5 80.9 83.6 1.9 99.8 267.4 1.9 50. BD ( 1) C 14- C 15 79.9 146.6 79.8 144.8 1.8 100.1 328.5 1.9 51. BD ( 2) C 14- C 15 79.9 146.6 168.2 120.6 89.4 12.4 298.1 89.2 53. BD ( 1) C 15- C 16 89.8 206.0 89.3 204.4 1.6 89.8 27.4 1.4 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 17. LP ( 1) O 22 74. BD*( 1) C 9- C 10 1.36 0.99 0.033 17. LP ( 1) O 22 76. BD*( 1) C 10- C 11 1.34 0.98 0.032 17. LP ( 1) O 22 174. RY ( 1) C 10 10.52 1.40 0.108 17. LP ( 1) O 22 253. RY ( 5) O 22 0.64 3.60 0.043 18. LP ( 2) O 22 73. BD*( 1) C 8- H 24 0.65 0.72 0.019 18. LP ( 2) O 22 74. BD*( 1) C 9- C 10 19.34 0.70 0.104 18. LP ( 2) O 22 75. BD*( 1) C 9- H 23 0.50 0.72 0.017 18. LP ( 2) O 22 76. BD*( 1) C 10- C 11 19.69 0.69 0.104 18. LP ( 2) O 22 84. BD*( 1) C 12- H 21 0.50 0.74 0.017 18. LP ( 2) O 22 175. RY ( 2) C 10 0.94 1.57 0.034 18. LP ( 2) O 22 176. RY ( 3) C 10 2.66 2.41 0.071 19. BD ( 1) C 1- C 2 58. BD*( 1) C 1- C 6 1.61 1.17 0.039 19. BD ( 1) C 1- C 2 59. BD*( 1) C 1- H 28 1.03 1.06 0.030 19. BD ( 1) C 1- C 2 60. BD*( 1) C 2- C 3 1.49 1.16 0.037 19. BD ( 1) C 1- C 2 61. BD*( 1) C 2- H 27 1.00 1.06 0.029 19. BD ( 1) C 1- C 2 64. BD*( 1) C 3- H 26 1.90 1.06 0.040 19. BD ( 1) C 1- C 2 70. BD*( 1) C 6- H 7 1.94 1.06 0.040 19. BD ( 1) C 1- C 2 113. RY ( 1) C 3 0.93 1.85 0.037 19. BD ( 1) C 1- C 2 114. RY ( 2) C 3 0.93 1.30 0.031 19. BD ( 1) C 1- C 2 143. RY ( 1) C 6 0.90 1.87 0.037 19. BD ( 1) C 1- C 2 144. RY ( 2) C 6 0.99 1.39 0.033 20. BD ( 2) C 1- C 2 63. BD*( 2) C 3- C 4 19.49 0.28 0.066 20. BD ( 2) C 1- C 2 68. BD*( 2) C 5- C 6 21.26 0.28 0.069 20. BD ( 2) C 1- C 2 116. RY ( 4) C 3 1.41 0.96 0.033 20. BD ( 2) C 1- C 2 146. RY ( 4) C 6 2.04 1.05 0.041 21. BD ( 1) C 1- C 6 56. BD*( 1) C 1- C 2 1.62 1.17 0.039 21. BD ( 1) C 1- C 6 59. BD*( 1) C 1- H 28 1.03 1.06 0.030 21. BD ( 1) C 1- C 6 61. BD*( 1) C 2- H 27 1.91 1.06 0.040 21. BD ( 1) C 1- C 6 67. BD*( 1) C 5- C 6 1.72 1.15 0.040 21. BD ( 1) C 1- C 6 69. BD*( 1) C 5- C 8 2.45 1.09 0.046 21. BD ( 1) C 1- C 6 70. BD*( 1) C 6- H 7 1.07 1.06 0.030 21. BD ( 1) C 1- C 6 103. RY ( 1) C 2 0.92 1.86 0.037 21. BD ( 1) C 1- C 6 104. RY ( 2) C 2 0.84 1.30 0.029 21. BD ( 1) C 1- C 6 134. RY ( 2) C 5 2.37 1.89 0.060 22. BD ( 1) C 1- H 28 60. BD*( 1) C 2- C 3 3.06 1.06 0.051 22. BD ( 1) C 1- H 28 67. BD*( 1) C 5- C 6 3.28 1.05 0.052 22. BD ( 1) C 1- H 28 103. RY ( 1) C 2 0.92 1.76 0.036 22. BD ( 1) C 1- H 28 143. RY ( 1) C 6 0.87 1.77 0.035 23. BD ( 1) C 2- C 3 56. BD*( 1) C 1- C 2 1.49 1.17 0.037 23. BD ( 1) C 2- C 3 59. BD*( 1) C 1- H 28 1.95 1.06 0.041 23. BD ( 1) C 2- C 3 61. BD*( 1) C 2- H 27 0.97 1.06 0.029 23. BD ( 1) C 2- C 3 62. BD*( 1) C 3- C 4 1.59 1.18 0.039 23. BD ( 1) C 2- C 3 64. BD*( 1) C 3- H 26 0.99 1.06 0.029 23. BD ( 1) C 2- C 3 66. BD*( 1) C 4- H 25 1.94 1.06 0.040 23. BD ( 1) C 2- C 3 93. RY ( 1) C 1 0.93 1.85 0.037 23. BD ( 1) C 2- C 3 94. RY ( 2) C 1 0.91 1.30 0.031 23. BD ( 1) C 2- C 3 123. RY ( 1) C 4 1.04 1.87 0.039 23. BD ( 1) C 2- C 3 124. RY ( 2) C 4 0.83 1.42 0.031 24. BD ( 1) C 2- H 27 58. BD*( 1) C 1- C 6 3.07 1.08 0.051 24. BD ( 1) C 2- H 27 62. BD*( 1) C 3- C 4 3.05 1.08 0.051 24. BD ( 1) C 2- H 27 93. RY ( 1) C 1 0.92 1.75 0.036 24. BD ( 1) C 2- H 27 113. RY ( 1) C 3 0.91 1.75 0.036 25. BD ( 1) C 3- C 4 60. BD*( 1) C 2- C 3 1.61 1.16 0.039 25. BD ( 1) C 3- C 4 61. BD*( 1) C 2- H 27 1.84 1.07 0.039 25. BD ( 1) C 3- C 4 64. BD*( 1) C 3- H 26 1.04 1.06 0.030 25. BD ( 1) C 3- C 4 65. BD*( 1) C 4- C 5 1.85 1.16 0.041 25. BD ( 1) C 3- C 4 66. BD*( 1) C 4- H 25 1.13 1.06 0.031 25. BD ( 1) C 3- C 4 69. BD*( 1) C 5- C 8 2.70 1.09 0.048 25. BD ( 1) C 3- C 4 103. RY ( 1) C 2 0.91 1.86 0.037 25. BD ( 1) C 3- C 4 104. RY ( 2) C 2 0.84 1.30 0.029 25. BD ( 1) C 3- C 4 133. RY ( 1) C 5 2.37 1.84 0.059 26. BD ( 2) C 3- C 4 57. BD*( 2) C 1- C 2 20.17 0.28 0.067 26. BD ( 2) C 3- C 4 68. BD*( 2) C 5- C 6 19.34 0.28 0.066 26. BD ( 2) C 3- C 4 106. RY ( 4) C 2 1.79 0.97 0.037 26. BD ( 2) C 3- C 4 137. RY ( 5) C 5 1.00 1.30 0.032 27. BD ( 1) C 3- H 26 56. BD*( 1) C 1- C 2 3.01 1.07 0.051 27. BD ( 1) C 3- H 26 62. BD*( 1) C 3- C 4 0.51 1.08 0.021 27. BD ( 1) C 3- H 26 65. BD*( 1) C 4- C 5 3.36 1.05 0.053 27. BD ( 1) C 3- H 26 103. RY ( 1) C 2 0.91 1.76 0.036 27. BD ( 1) C 3- H 26 123. RY ( 1) C 4 0.92 1.77 0.036 28. BD ( 1) C 4- C 5 62. BD*( 1) C 3- C 4 1.73 1.17 0.040 28. BD ( 1) C 4- C 5 64. BD*( 1) C 3- H 26 1.79 1.06 0.039 28. BD ( 1) C 4- C 5 66. BD*( 1) C 4- H 25 0.98 1.06 0.029 28. BD ( 1) C 4- C 5 67. BD*( 1) C 5- C 6 2.28 1.15 0.046 28. BD ( 1) C 4- C 5 69. BD*( 1) C 5- C 8 1.83 1.09 0.040 28. BD ( 1) C 4- C 5 70. BD*( 1) C 6- H 7 1.74 1.06 0.038 28. BD ( 1) C 4- C 5 73. BD*( 1) C 8- H 24 0.94 1.06 0.028 28. BD ( 1) C 4- C 5 113. RY ( 1) C 3 1.07 1.84 0.040 28. BD ( 1) C 4- C 5 114. RY ( 2) C 3 0.91 1.30 0.031 28. BD ( 1) C 4- C 5 143. RY ( 1) C 6 0.62 1.86 0.030 28. BD ( 1) C 4- C 5 154. RY ( 1) C 8 0.69 1.79 0.031 28. BD ( 1) C 4- C 5 155. RY ( 2) C 8 0.52 1.51 0.025 29. BD ( 1) C 4- H 25 60. BD*( 1) C 2- C 3 3.18 1.06 0.052 29. BD ( 1) C 4- H 25 65. BD*( 1) C 4- C 5 0.54 1.06 0.021 29. BD ( 1) C 4- H 25 67. BD*( 1) C 5- C 6 3.42 1.06 0.054 29. BD ( 1) C 4- H 25 113. RY ( 1) C 3 0.98 1.75 0.037 29. BD ( 1) C 4- H 25 133. RY ( 1) C 5 0.66 1.74 0.030 29. BD ( 1) C 4- H 25 134. RY ( 2) C 5 0.61 1.79 0.030 30. BD ( 1) C 5- C 6 58. BD*( 1) C 1- C 6 1.60 1.17 0.039 30. BD ( 1) C 5- C 6 59. BD*( 1) C 1- H 28 1.80 1.06 0.039 30. BD ( 1) C 5- C 6 65. BD*( 1) C 4- C 5 2.27 1.15 0.046 30. BD ( 1) C 5- C 6 66. BD*( 1) C 4- H 25 1.87 1.05 0.040 30. BD ( 1) C 5- C 6 69. BD*( 1) C 5- C 8 1.57 1.09 0.037 30. BD ( 1) C 5- C 6 70. BD*( 1) C 6- H 7 0.94 1.05 0.028 30. BD ( 1) C 5- C 6 71. BD*( 1) C 8- C 9 1.52 1.24 0.039 30. BD ( 1) C 5- C 6 93. RY ( 1) C 1 1.05 1.85 0.039 30. BD ( 1) C 5- C 6 94. RY ( 2) C 1 0.94 1.29 0.031 30. BD ( 1) C 5- C 6 123. RY ( 1) C 4 0.62 1.86 0.030 30. BD ( 1) C 5- C 6 154. RY ( 1) C 8 0.93 1.79 0.036 30. BD ( 1) C 5- C 6 155. RY ( 2) C 8 0.88 1.51 0.033 31. BD ( 2) C 5- C 6 57. BD*( 2) C 1- C 2 20.30 0.28 0.067 31. BD ( 2) C 5- C 6 63. BD*( 2) C 3- C 4 20.05 0.28 0.067 31. BD ( 2) C 5- C 6 72. BD*( 2) C 8- C 9 19.47 0.29 0.067 31. BD ( 2) C 5- C 6 96. RY ( 4) C 1 1.67 0.95 0.036 31. BD ( 2) C 5- C 6 125. RY ( 3) C 4 0.82 2.06 0.037 31. BD ( 2) C 5- C 6 126. RY ( 4) C 4 0.70 1.05 0.024 31. BD ( 2) C 5- C 6 156. RY ( 3) C 8 0.94 1.90 0.038 32. BD ( 1) C 5- C 8 58. BD*( 1) C 1- C 6 1.71 1.15 0.040 32. BD ( 1) C 5- C 8 62. BD*( 1) C 3- C 4 1.52 1.16 0.037 32. BD ( 1) C 5- C 8 65. BD*( 1) C 4- C 5 1.71 1.13 0.039 32. BD ( 1) C 5- C 8 67. BD*( 1) C 5- C 6 1.45 1.13 0.036 32. BD ( 1) C 5- C 8 71. BD*( 1) C 8- C 9 1.80 1.23 0.042 32. BD ( 1) C 5- C 8 74. BD*( 1) C 9- C 10 1.96 1.03 0.040 32. BD ( 1) C 5- C 8 123. RY ( 1) C 4 0.81 1.85 0.035 32. BD ( 1) C 5- C 8 143. RY ( 1) C 6 1.31 1.84 0.044 32. BD ( 1) C 5- C 8 164. RY ( 1) C 9 1.64 1.78 0.048 33. BD ( 1) C 6- H 7 56. BD*( 1) C 1- C 2 3.09 1.07 0.051 33. BD ( 1) C 6- H 7 58. BD*( 1) C 1- C 6 0.50 1.07 0.021 33. BD ( 1) C 6- H 7 65. BD*( 1) C 4- C 5 3.54 1.05 0.054 33. BD ( 1) C 6- H 7 93. RY ( 1) C 1 0.95 1.75 0.036 33. BD ( 1) C 6- H 7 134. RY ( 2) C 5 0.85 1.79 0.035 34. BD ( 1) C 8- C 9 67. BD*( 1) C 5- C 6 1.37 1.18 0.036 34. BD ( 1) C 8- C 9 69. BD*( 1) C 5- C 8 1.78 1.11 0.040 34. BD ( 1) C 8- C 9 73. BD*( 1) C 8- H 24 1.43 1.09 0.035 34. BD ( 1) C 8- C 9 74. BD*( 1) C 9- C 10 1.55 1.07 0.036 34. BD ( 1) C 8- C 9 75. BD*( 1) C 9- H 23 1.68 1.09 0.038 34. BD ( 1) C 8- C 9 76. BD*( 1) C 10- C 11 1.47 1.06 0.035 34. BD ( 1) C 8- C 9 133. RY ( 1) C 5 1.38 1.86 0.045 34. BD ( 1) C 8- C 9 134. RY ( 2) C 5 1.11 1.91 0.041 34. BD ( 1) C 8- C 9 174. RY ( 1) C 10 1.64 1.48 0.044 35. BD ( 2) C 8- C 9 68. BD*( 2) C 5- C 6 12.96 0.30 0.055 35. BD ( 2) C 8- C 9 78. BD*( 2) C 10- O 22 21.29 0.29 0.070 35. BD ( 2) C 8- C 9 136. RY ( 4) C 5 0.58 1.87 0.029 36. BD ( 1) C 8- H 24 65. BD*( 1) C 4- C 5 3.88 1.04 0.057 36. BD ( 1) C 8- H 24 71. BD*( 1) C 8- C 9 0.82 1.13 0.027 36. BD ( 1) C 8- H 24 74. BD*( 1) C 9- C 10 0.63 0.94 0.022 36. BD ( 1) C 8- H 24 75. BD*( 1) C 9- H 23 4.56 0.95 0.059 36. BD ( 1) C 8- H 24 133. RY ( 1) C 5 1.05 1.72 0.038 36. BD ( 1) C 8- H 24 164. RY ( 1) C 9 0.63 1.69 0.029 37. BD ( 1) C 9- C 10 69. BD*( 1) C 5- C 8 3.46 1.07 0.054 37. BD ( 1) C 9- C 10 71. BD*( 1) C 8- C 9 1.54 1.22 0.039 37. BD ( 1) C 9- C 10 79. BD*( 1) C 11- C 12 1.64 1.14 0.039 37. BD ( 1) C 9- C 10 154. RY ( 1) C 8 2.48 1.77 0.059 37. BD ( 1) C 9- C 10 184. RY ( 1) C 11 2.03 1.71 0.053 37. BD ( 1) C 9- C 10 249. RY ( 1) O 22 0.79 1.79 0.033 38. BD ( 1) C 9- H 23 71. BD*( 1) C 8- C 9 0.92 1.15 0.029 38. BD ( 1) C 9- H 23 73. BD*( 1) C 8- H 24 3.39 0.97 0.051 38. BD ( 1) C 9- H 23 77. BD*( 1) C 10- O 22 2.80 1.09 0.049 38. BD ( 1) C 9- H 23 154. RY ( 1) C 8 0.73 1.70 0.031 39. BD ( 1) C 10- C 11 71. BD*( 1) C 8- C 9 1.32 1.22 0.036 39. BD ( 1) C 10- C 11 79. BD*( 1) C 11- C 12 1.09 1.13 0.031 39. BD ( 1) C 10- C 11 80. BD*( 1) C 11- C 16 1.30 1.14 0.034 39. BD ( 1) C 10- C 11 82. BD*( 1) C 12- C 13 1.98 1.15 0.043 39. BD ( 1) C 10- C 11 90. BD*( 1) C 15- C 16 1.69 1.14 0.039 39. BD ( 1) C 10- C 11 164. RY ( 1) C 9 0.79 1.77 0.033 39. BD ( 1) C 10- C 11 165. RY ( 2) C 9 0.69 1.53 0.029 39. BD ( 1) C 10- C 11 194. RY ( 1) C 12 1.60 1.81 0.048 39. BD ( 1) C 10- C 11 234. RY ( 1) C 16 0.88 1.84 0.036 39. BD ( 1) C 10- C 11 249. RY ( 1) O 22 0.90 1.78 0.036 40. BD ( 1) C 10- O 22 74. BD*( 1) C 9- C 10 0.71 1.33 0.028 40. BD ( 1) C 10- O 22 75. BD*( 1) C 9- H 23 0.62 1.35 0.026 40. BD ( 1) C 10- O 22 76. BD*( 1) C 10- C 11 0.66 1.32 0.026 40. BD ( 1) C 10- O 22 80. BD*( 1) C 11- C 16 0.98 1.45 0.034 40. BD ( 1) C 10- O 22 184. RY ( 1) C 11 0.69 2.02 0.033 41. BD ( 2) C 10- O 22 72. BD*( 2) C 8- C 9 4.26 0.40 0.037 41. BD ( 2) C 10- O 22 81. BD*( 2) C 11- C 16 5.74 0.39 0.042 41. BD ( 2) C 10- O 22 166. RY ( 3) C 9 0.54 1.09 0.022 42. BD ( 1) C 11- C 12 74. BD*( 1) C 9- C 10 1.52 1.04 0.035 42. BD ( 1) C 11- C 12 76. BD*( 1) C 10- C 11 1.35 1.02 0.033 42. BD ( 1) C 11- C 12 80. BD*( 1) C 11- C 16 2.45 1.15 0.047 42. BD ( 1) C 11- C 12 82. BD*( 1) C 12- C 13 1.54 1.17 0.038 42. BD ( 1) C 11- C 12 84. BD*( 1) C 12- H 21 1.06 1.07 0.030 42. BD ( 1) C 11- C 12 86. BD*( 1) C 13- H 20 1.90 1.06 0.040 42. BD ( 1) C 11- C 12 92. BD*( 1) C 16- H 17 2.05 1.05 0.041 42. BD ( 1) C 11- C 12 174. RY ( 1) C 10 1.11 1.44 0.036 42. BD ( 1) C 11- C 12 204. RY ( 1) C 13 0.97 1.85 0.038 42. BD ( 1) C 11- C 12 205. RY ( 2) C 13 0.98 1.30 0.032 42. BD ( 1) C 11- C 12 234. RY ( 1) C 16 0.53 1.85 0.028 43. BD ( 1) C 11- C 16 76. BD*( 1) C 10- C 11 1.25 1.03 0.032 43. BD ( 1) C 11- C 16 77. BD*( 1) C 10- O 22 1.20 1.18 0.034 43. BD ( 1) C 11- C 16 79. BD*( 1) C 11- C 12 2.46 1.16 0.048 43. BD ( 1) C 11- C 16 84. BD*( 1) C 12- H 21 1.61 1.08 0.037 43. BD ( 1) C 11- C 16 90. BD*( 1) C 15- C 16 1.77 1.17 0.041 43. BD ( 1) C 11- C 16 91. BD*( 1) C 15- H 18 1.75 1.06 0.038 43. BD ( 1) C 11- C 16 92. BD*( 1) C 16- H 17 1.11 1.06 0.031 43. BD ( 1) C 11- C 16 194. RY ( 1) C 12 0.81 1.84 0.034 43. BD ( 1) C 11- C 16 224. RY ( 1) C 15 1.08 1.85 0.040 43. BD ( 1) C 11- C 16 225. RY ( 2) C 15 0.88 1.30 0.030 44. BD ( 2) C 11- C 16 78. BD*( 2) C 10- O 22 19.36 0.27 0.065 44. BD ( 2) C 11- C 16 83. BD*( 2) C 12- C 13 20.12 0.29 0.068 44. BD ( 2) C 11- C 16 88. BD*( 2) C 14- C 15 19.39 0.28 0.066 44. BD ( 2) C 11- C 16 196. RY ( 3) C 12 1.09 1.88 0.040 44. BD ( 2) C 11- C 16 227. RY ( 4) C 15 1.39 0.95 0.032 45. BD ( 1) C 12- C 13 76. BD*( 1) C 10- C 11 2.40 1.03 0.044 45. BD ( 1) C 12- C 13 79. BD*( 1) C 11- C 12 1.73 1.16 0.040 45. BD ( 1) C 12- C 13 84. BD*( 1) C 12- H 21 1.15 1.08 0.032 45. BD ( 1) C 12- C 13 85. BD*( 1) C 13- C 14 1.59 1.16 0.038 45. BD ( 1) C 12- C 13 86. BD*( 1) C 13- H 20 1.03 1.06 0.030 45. BD ( 1) C 12- C 13 89. BD*( 1) C 14- H 19 1.89 1.06 0.040 45. BD ( 1) C 12- C 13 184. RY ( 1) C 11 0.52 1.73 0.027 45. BD ( 1) C 12- C 13 185. RY ( 2) C 11 1.82 1.99 0.054 45. BD ( 1) C 12- C 13 214. RY ( 1) C 14 0.91 1.85 0.037 45. BD ( 1) C 12- C 13 215. RY ( 2) C 14 0.83 1.30 0.029 46. BD ( 2) C 12- C 13 81. BD*( 2) C 11- C 16 19.45 0.28 0.066 46. BD ( 2) C 12- C 13 88. BD*( 2) C 14- C 15 21.86 0.28 0.069 46. BD ( 2) C 12- C 13 217. RY ( 4) C 14 1.82 0.97 0.037 47. BD ( 1) C 12- H 21 79. BD*( 1) C 11- C 12 0.58 1.05 0.022 47. BD ( 1) C 12- H 21 80. BD*( 1) C 11- C 16 3.68 1.05 0.056 47. BD ( 1) C 12- H 21 82. BD*( 1) C 12- C 13 0.53 1.07 0.021 47. BD ( 1) C 12- H 21 85. BD*( 1) C 13- C 14 3.17 1.05 0.052 47. BD ( 1) C 12- H 21 185. RY ( 2) C 11 1.20 1.88 0.042 47. BD ( 1) C 12- H 21 204. RY ( 1) C 13 0.88 1.75 0.035 48. BD ( 1) C 13- C 14 82. BD*( 1) C 12- C 13 1.59 1.18 0.039 48. BD ( 1) C 13- C 14 84. BD*( 1) C 12- H 21 1.91 1.08 0.041 48. BD ( 1) C 13- C 14 86. BD*( 1) C 13- H 20 0.99 1.06 0.029 48. BD ( 1) C 13- C 14 87. BD*( 1) C 14- C 15 1.50 1.16 0.037 48. BD ( 1) C 13- C 14 89. BD*( 1) C 14- H 19 0.97 1.06 0.029 48. BD ( 1) C 13- C 14 91. BD*( 1) C 15- H 18 1.95 1.06 0.041 48. BD ( 1) C 13- C 14 194. RY ( 1) C 12 0.55 1.84 0.028 48. BD ( 1) C 13- C 14 195. RY ( 2) C 12 1.49 1.40 0.041 48. BD ( 1) C 13- C 14 224. RY ( 1) C 15 0.89 1.84 0.036 48. BD ( 1) C 13- C 14 225. RY ( 2) C 15 0.96 1.30 0.031 49. BD ( 1) C 13- H 20 79. BD*( 1) C 11- C 12 3.24 1.06 0.052 49. BD ( 1) C 13- H 20 82. BD*( 1) C 12- C 13 0.52 1.08 0.021 49. BD ( 1) C 13- H 20 87. BD*( 1) C 14- C 15 3.06 1.06 0.051 49. BD ( 1) C 13- H 20 194. RY ( 1) C 12 0.72 1.73 0.032 49. BD ( 1) C 13- H 20 214. RY ( 1) C 14 0.90 1.75 0.036 50. BD ( 1) C 14- C 15 85. BD*( 1) C 13- C 14 1.51 1.16 0.037 50. BD ( 1) C 14- C 15 86. BD*( 1) C 13- H 20 1.88 1.07 0.040 50. BD ( 1) C 14- C 15 89. BD*( 1) C 14- H 19 0.99 1.06 0.029 50. BD ( 1) C 14- C 15 90. BD*( 1) C 15- C 16 1.60 1.17 0.039 50. BD ( 1) C 14- C 15 91. BD*( 1) C 15- H 18 1.03 1.06 0.030 50. BD ( 1) C 14- C 15 92. BD*( 1) C 16- H 17 1.88 1.06 0.040 50. BD ( 1) C 14- C 15 204. RY ( 1) C 13 0.99 1.86 0.038 50. BD ( 1) C 14- C 15 205. RY ( 2) C 13 0.82 1.31 0.029 50. BD ( 1) C 14- C 15 234. RY ( 1) C 16 1.14 1.86 0.041 50. BD ( 1) C 14- C 15 235. RY ( 2) C 16 0.65 1.42 0.027 51. BD ( 2) C 14- C 15 81. BD*( 2) C 11- C 16 21.58 0.28 0.070 51. BD ( 2) C 14- C 15 83. BD*( 2) C 12- C 13 18.26 0.29 0.065 51. BD ( 2) C 14- C 15 206. RY ( 3) C 13 0.63 2.15 0.033 51. BD ( 2) C 14- C 15 207. RY ( 4) C 13 1.01 1.00 0.028 51. BD ( 2) C 14- C 15 237. RY ( 4) C 16 1.97 1.01 0.040 52. BD ( 1) C 14- H 19 82. BD*( 1) C 12- C 13 3.02 1.08 0.051 52. BD ( 1) C 14- H 19 90. BD*( 1) C 15- C 16 3.12 1.07 0.052 52. BD ( 1) C 14- H 19 204. RY ( 1) C 13 0.93 1.76 0.036 52. BD ( 1) C 14- H 19 224. RY ( 1) C 15 0.91 1.75 0.036 53. BD ( 1) C 15- C 16 76. BD*( 1) C 10- C 11 2.84 1.03 0.048 53. BD ( 1) C 15- C 16 80. BD*( 1) C 11- C 16 1.98 1.16 0.043 53. BD ( 1) C 15- C 16 87. BD*( 1) C 14- C 15 1.60 1.17 0.039 53. BD ( 1) C 15- C 16 89. BD*( 1) C 14- H 19 1.88 1.06 0.040 53. BD ( 1) C 15- C 16 91. BD*( 1) C 15- H 18 1.01 1.06 0.029 53. BD ( 1) C 15- C 16 92. BD*( 1) C 16- H 17 1.11 1.06 0.031 53. BD ( 1) C 15- C 16 184. RY ( 1) C 11 1.30 1.73 0.042 53. BD ( 1) C 15- C 16 185. RY ( 2) C 11 1.11 1.99 0.042 53. BD ( 1) C 15- C 16 214. RY ( 1) C 14 0.90 1.86 0.037 53. BD ( 1) C 15- C 16 215. RY ( 2) C 14 0.85 1.30 0.030 54. BD ( 1) C 15- H 18 80. BD*( 1) C 11- C 16 3.26 1.06 0.053 54. BD ( 1) C 15- H 18 85. BD*( 1) C 13- C 14 3.04 1.07 0.051 54. BD ( 1) C 15- H 18 214. RY ( 1) C 14 0.92 1.76 0.036 54. BD ( 1) C 15- H 18 234. RY ( 1) C 16 0.92 1.77 0.036 55. BD ( 1) C 16- H 17 75. BD*( 1) C 9- H 23 0.51 0.97 0.020 55. BD ( 1) C 16- H 17 79. BD*( 1) C 11- C 12 3.37 1.07 0.053 55. BD ( 1) C 16- H 17 80. BD*( 1) C 11- C 16 0.58 1.07 0.022 55. BD ( 1) C 16- H 17 87. BD*( 1) C 14- C 15 3.11 1.07 0.052 55. BD ( 1) C 16- H 17 185. RY ( 2) C 11 1.19 1.89 0.042 55. BD ( 1) C 16- H 17 224. RY ( 1) C 15 1.03 1.75 0.038 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C15H12O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19908 2. CR ( 1) C 2 2.00000 -10.20153 3. CR ( 1) C 3 2.00000 -10.20012 4. CR ( 1) C 4 2.00000 -10.20118 5. CR ( 1) C 5 2.00000 -10.20831 6. CR ( 1) C 6 2.00000 -10.20029 7. CR ( 1) C 8 2.00000 -10.20708 8. CR ( 1) C 9 2.00000 -10.19216 9. CR ( 1) C 10 2.00000 -10.26751 10. CR ( 1) C 11 2.00000 -10.19810 11. CR ( 1) C 12 2.00000 -10.19182 12. CR ( 1) C 13 2.00000 -10.19449 13. CR ( 1) C 14 2.00000 -10.19934 14. CR ( 1) C 15 2.00000 -10.19675 15. CR ( 1) C 16 2.00000 -10.20065 16. CR ( 1) O 22 2.00000 -19.12311 17. LP ( 1) O 22 1.97883 -0.53635 174(v),74(v),76(v),253(g) 18. LP ( 2) O 22 1.88479 -0.24271 76(v),74(v),176(v),175(v) 73(r),75(r),84(r) 19. BD ( 1) C 1- C 2 1.98157 -0.59019 70(v),64(v),58(g),60(g) 59(g),61(g),144(v),113(v) 114(v),143(v) 20. BD ( 2) C 1- C 2 1.65247 -0.25001 68(v),63(v),146(v),116(v) 21. BD ( 1) C 1- C 6 1.98135 -0.59064 69(v),134(v),61(v),67(g) 56(g),70(g),59(g),103(v) 104(v) 22. BD ( 1) C 1- H 28 1.98325 -0.49025 67(v),60(v),103(v),143(v) 23. BD ( 1) C 2- C 3 1.98152 -0.58915 59(v),66(v),62(g),56(g) 123(v),64(g),61(g),93(v) 94(v),124(v) 24. BD ( 1) C 2- H 27 1.98380 -0.49226 58(v),62(v),93(v),113(v) 25. BD ( 1) C 3- C 4 1.98107 -0.59226 69(v),133(v),65(g),61(v) 60(g),66(g),64(g),103(v) 104(v) 26. BD ( 2) C 3- C 4 1.67885 -0.25237 57(v),68(v),106(v),137(v) 27. BD ( 1) C 3- H 26 1.98336 -0.49101 65(v),56(v),123(v),103(v) 62(g) 28. BD ( 1) C 4- C 5 1.97562 -0.58505 67(g),69(g),64(v),70(v) 62(g),113(v),66(g),73(v) 114(v),154(v),143(v),155(v) 29. BD ( 1) C 4- H 25 1.98225 -0.49220 67(v),60(v),113(v),133(v) 134(v),65(g) 30. BD ( 1) C 5- C 6 1.97619 -0.58391 65(g),66(v),59(v),58(g) 69(g),71(v),93(v),70(g) 94(v),154(v),155(v),123(v) 31. BD ( 2) C 5- C 6 1.61691 -0.24534 57(v),63(v),72(v),96(v) 156(v),125(v),126(v) 32. BD ( 1) C 5- C 8 1.97781 -0.56856 74(v),71(g),65(g),58(v) 164(v),62(v),67(g),143(v) 123(v) 33. BD ( 1) C 6- H 7 1.98279 -0.48915 65(v),56(v),93(v),134(v) 58(g) 34. BD ( 1) C 8- C 9 1.98289 -0.61275 69(g),75(g),174(v),74(g) 76(v),73(g),133(v),67(v) 134(v) 35. BD ( 2) C 8- C 9 1.83869 -0.26593 78(v),68(v),136(v) 36. BD ( 1) C 8- H 24 1.97678 -0.47726 75(v),65(v),133(v),71(g) 74(v),164(v) 37. BD ( 1) C 9- C 10 1.98139 -0.56665 69(v),154(v),184(v),79(v) 71(g),249(v) 38. BD ( 1) C 9- H 23 1.98056 -0.49486 73(v),77(v),71(g),154(v) 39. BD ( 1) C 10- C 11 1.98017 -0.56036 82(v),90(v),194(v),71(v) 80(g),79(g),249(v),234(v) 164(v),165(v) 40. BD ( 1) C 10- O 22 1.99506 -0.87649 80(v),74(g),184(v),76(g) 75(v) 41. BD ( 2) C 10- O 22 1.96521 -0.35406 81(v),72(v),166(v) 42. BD ( 1) C 11- C 12 1.97490 -0.57730 80(g),92(v),86(v),82(g) 74(v),76(g),174(v),84(g) 205(v),204(v),234(v) 43. BD ( 1) C 11- C 16 1.97738 -0.58680 79(g),90(g),91(v),84(v) 76(g),77(v),92(g),224(v) 225(v),194(v) 44. BD ( 2) C 11- C 16 1.63872 -0.24582 83(v),88(v),78(v),227(v) 196(v) 45. BD ( 1) C 12- C 13 1.98117 -0.58548 76(v),89(v),185(v),79(g) 85(g),84(g),86(g),214(v) 215(v),184(v) 46. BD ( 2) C 12- C 13 1.65285 -0.24409 88(v),81(v),217(v) 47. BD ( 1) C 12- H 21 1.98135 -0.47502 80(v),85(v),185(v),204(v) 79(g),82(g) 48. BD ( 1) C 13- C 14 1.98187 -0.58565 91(v),84(v),82(g),87(g) 195(v),86(g),89(g),225(v) 224(v),194(v) 49. BD ( 1) C 13- H 20 1.98349 -0.48532 79(v),87(v),214(v),194(v) 82(g) 50. BD ( 1) C 14- C 15 1.98169 -0.58789 86(v),92(v),90(g),85(g) 234(v),91(g),204(v),89(g) 205(v),235(v) 51. BD ( 2) C 14- C 15 1.65292 -0.24776 81(v),83(v),237(v),207(v) 206(v) 52. BD ( 1) C 14- H 19 1.98386 -0.48964 90(v),82(v),204(v),224(v) 53. BD ( 1) C 15- C 16 1.98049 -0.58789 76(v),80(g),89(v),87(g) 184(v),92(g),185(v),91(g) 214(v),215(v) 54. BD ( 1) C 15- H 18 1.98354 -0.48860 80(v),85(v),234(v),214(v) 55. BD ( 1) C 16- H 17 1.98181 -0.49262 79(v),87(v),185(v),224(v) 80(g),75(r) ------ non-Lewis ---------------------------------- 56. BD*( 1) C 1- C 2 0.01450 0.57709 57. BD*( 2) C 1- C 2 0.32425 0.03094 58. BD*( 1) C 1- C 6 0.01294 0.58323 59. BD*( 1) C 1- H 28 0.01205 0.47374 60. BD*( 1) C 2- C 3 0.01471 0.57157 61. BD*( 1) C 2- H 27 0.01188 0.47306 62. BD*( 1) C 3- C 4 0.01293 0.58720 63. BD*( 2) C 3- C 4 0.29747 0.03260 64. BD*( 1) C 3- H 26 0.01203 0.47233 65. BD*( 1) C 4- C 5 0.02363 0.56322 66. BD*( 1) C 4- H 25 0.01307 0.47066 67. BD*( 1) C 5- C 6 0.01982 0.56344 68. BD*( 2) C 5- C 6 0.37385 0.03162 69. BD*( 1) C 5- C 8 0.02147 0.50159 70. BD*( 1) C 6- H 7 0.01242 0.47076 71. BD*( 1) C 8- C 9 0.01083 0.65710 72. BD*( 2) C 8- C 9 0.10568 0.04546 73. BD*( 1) C 8- H 24 0.01960 0.47455 74. BD*( 1) C 9- C 10 0.05685 0.45844 75. BD*( 1) C 9- H 23 0.01811 0.47390 76. BD*( 1) C 10- C 11 0.06392 0.44583 77. BD*( 1) C 10- O 22 0.00812 0.59463 78. BD*( 2) C 10- O 22 0.20612 0.02700 79. BD*( 1) C 11- C 12 0.01971 0.57436 80. BD*( 1) C 11- C 16 0.02162 0.57505 81. BD*( 2) C 11- C 16 0.36709 0.03471 82. BD*( 1) C 12- C 13 0.01340 0.59452 83. BD*( 2) C 12- C 13 0.28748 0.04065 84. BD*( 1) C 12- H 21 0.01556 0.49515 85. BD*( 1) C 13- C 14 0.01506 0.57688 86. BD*( 1) C 13- H 20 0.01247 0.47830 87. BD*( 1) C 14- C 15 0.01460 0.57928 88. BD*( 2) C 14- C 15 0.32345 0.03309 89. BD*( 1) C 14- H 19 0.01198 0.47497 90. BD*( 1) C 15- C 16 0.01414 0.58272 91. BD*( 1) C 15- H 18 0.01209 0.47437 92. BD*( 1) C 16- H 17 0.01357 0.47313 93. RY ( 1) C 1 0.00469 1.26119 94. RY ( 2) C 1 0.00242 0.71036 95. RY ( 3) C 1 0.00061 1.93734 96. RY ( 4) C 1 0.00038 0.70922 97. RY ( 5) C 1 0.00014 1.08447 98. RY ( 6) C 1 0.00012 2.28787 99. RY ( 7) C 1 0.00005 4.20063 100. RY ( 8) C 1 0.00000 2.15223 101. RY ( 9) C 1 0.00000 1.77060 102. RY (10) C 1 0.00000 2.25945 103. RY ( 1) C 2 0.00457 1.26496 104. RY ( 2) C 2 0.00217 0.70630 105. RY ( 3) C 2 0.00063 1.91209 106. RY ( 4) C 2 0.00049 0.71909 107. RY ( 5) C 2 0.00012 2.31539 108. RY ( 6) C 2 0.00011 1.02408 109. RY ( 7) C 2 0.00004 4.20692 110. RY ( 8) C 2 0.00000 2.13756 111. RY ( 9) C 2 0.00000 1.70952 112. RY (10) C 2 0.00000 2.33396 113. RY ( 1) C 3 0.00474 1.25929 114. RY ( 2) C 3 0.00242 0.71425 115. RY ( 3) C 3 0.00063 1.93970 116. RY ( 4) C 3 0.00037 0.71106 117. RY ( 5) C 3 0.00016 1.06753 118. RY ( 6) C 3 0.00012 2.29371 119. RY ( 7) C 3 0.00004 4.19946 120. RY ( 8) C 3 0.00000 2.16151 121. RY ( 9) C 3 0.00000 1.69588 122. RY (10) C 3 0.00000 2.32605 123. RY ( 1) C 4 0.00439 1.27970 124. RY ( 2) C 4 0.00208 0.82644 125. RY ( 3) C 4 0.00061 1.81809 126. RY ( 4) C 4 0.00040 0.80815 127. RY ( 5) C 4 0.00017 1.09609 128. RY ( 6) C 4 0.00008 2.47549 129. RY ( 7) C 4 0.00004 3.57593 130. RY ( 8) C 4 0.00001 2.65353 131. RY ( 9) C 4 0.00001 1.73199 132. RY (10) C 4 0.00000 2.32239 133. RY ( 1) C 5 0.00545 1.24579 134. RY ( 2) C 5 0.00463 1.30197 135. RY ( 3) C 5 0.00068 1.86719 136. RY ( 4) C 5 0.00056 1.60837 137. RY ( 5) C 5 0.00028 1.04916 138. RY ( 6) C 5 0.00019 2.14322 139. RY ( 7) C 5 0.00015 1.59569 140. RY ( 8) C 5 0.00008 3.57189 141. RY ( 9) C 5 0.00002 2.68813 142. RY (10) C 5 0.00000 2.36848 143. RY ( 1) C 6 0.00475 1.27507 144. RY ( 2) C 6 0.00202 0.80372 145. RY ( 3) C 6 0.00066 1.80343 146. RY ( 4) C 6 0.00047 0.79747 147. RY ( 5) C 6 0.00017 1.17008 148. RY ( 6) C 6 0.00008 2.38463 149. RY ( 7) C 6 0.00004 3.75325 150. RY ( 8) C 6 0.00002 1.74727 151. RY ( 9) C 6 0.00001 2.46172 152. RY (10) C 6 0.00000 2.33251 153. RY ( 1) H 7 0.00099 0.58944 154. RY ( 1) C 8 0.00635 1.20332 155. RY ( 2) C 8 0.00372 0.92323 156. RY ( 3) C 8 0.00076 1.65878 157. RY ( 4) C 8 0.00033 1.16032 158. RY ( 5) C 8 0.00014 1.09251 159. RY ( 6) C 8 0.00010 2.24944 160. RY ( 7) C 8 0.00007 3.22847 161. RY ( 8) C 8 0.00001 3.04679 162. RY ( 9) C 8 0.00001 1.78287 163. RY (10) C 8 0.00000 2.30611 164. RY ( 1) C 9 0.00392 1.20975 165. RY ( 2) C 9 0.00236 0.96695 166. RY ( 3) C 9 0.00080 0.73169 167. RY ( 4) C 9 0.00064 1.11978 168. RY ( 5) C 9 0.00019 1.90053 169. RY ( 6) C 9 0.00013 2.54415 170. RY ( 7) C 9 0.00005 2.36470 171. RY ( 8) C 9 0.00002 3.60028 172. RY ( 9) C 9 0.00001 1.99500 173. RY (10) C 9 0.00000 2.27470 174. RY ( 1) C 10 0.01665 0.86701 175. RY ( 2) C 10 0.00569 1.32829 176. RY ( 3) C 10 0.00253 2.16803 177. RY ( 4) C 10 0.00191 1.91860 178. RY ( 5) C 10 0.00078 1.93582 179. RY ( 6) C 10 0.00059 1.88281 180. RY ( 7) C 10 0.00016 3.38578 181. RY ( 8) C 10 0.00012 1.52416 182. RY ( 9) C 10 0.00007 1.61153 183. RY (10) C 10 0.00000 2.33865 184. RY ( 1) C 11 0.00504 1.14549 185. RY ( 2) C 11 0.00499 1.40091 186. RY ( 3) C 11 0.00074 1.36462 187. RY ( 4) C 11 0.00068 1.90503 188. RY ( 5) C 11 0.00053 0.82294 189. RY ( 6) C 11 0.00023 1.83012 190. RY ( 7) C 11 0.00011 2.20452 191. RY ( 8) C 11 0.00007 4.02606 192. RY ( 9) C 11 0.00003 2.47203 193. RY (10) C 11 0.00000 2.36325 194. RY ( 1) C 12 0.00533 1.24949 195. RY ( 2) C 12 0.00308 0.81165 196. RY ( 3) C 12 0.00063 1.63077 197. RY ( 4) C 12 0.00040 1.02177 198. RY ( 5) C 12 0.00021 1.20577 199. RY ( 6) C 12 0.00011 2.25509 200. RY ( 7) C 12 0.00004 3.90127 201. RY ( 8) C 12 0.00002 2.49616 202. RY ( 9) C 12 0.00001 1.74690 203. RY (10) C 12 0.00000 2.32597 204. RY ( 1) C 13 0.00463 1.27007 205. RY ( 2) C 13 0.00233 0.71819 206. RY ( 3) C 13 0.00059 1.90704 207. RY ( 4) C 13 0.00036 0.75709 208. RY ( 5) C 13 0.00016 1.05998 209. RY ( 6) C 13 0.00012 2.34315 210. RY ( 7) C 13 0.00005 4.19968 211. RY ( 8) C 13 0.00000 2.09759 212. RY ( 9) C 13 0.00000 1.73456 213. RY (10) C 13 0.00000 2.34753 214. RY ( 1) C 14 0.00459 1.26834 215. RY ( 2) C 14 0.00218 0.70978 216. RY ( 3) C 14 0.00065 1.91791 217. RY ( 4) C 14 0.00040 0.72759 218. RY ( 5) C 14 0.00013 1.19197 219. RY ( 6) C 14 0.00012 2.15459 220. RY ( 7) C 14 0.00004 4.20738 221. RY ( 8) C 14 0.00000 2.13693 222. RY ( 9) C 14 0.00000 1.71789 223. RY (10) C 14 0.00000 2.32468 224. RY ( 1) C 15 0.00481 1.25868 225. RY ( 2) C 15 0.00242 0.71543 226. RY ( 3) C 15 0.00059 1.93765 227. RY ( 4) C 15 0.00043 0.70839 228. RY ( 5) C 15 0.00019 1.09284 229. RY ( 6) C 15 0.00011 2.27074 230. RY ( 7) C 15 0.00004 4.20129 231. RY ( 8) C 15 0.00000 2.16939 232. RY ( 9) C 15 0.00000 2.08763 233. RY (10) C 15 0.00000 1.95318 234. RY ( 1) C 16 0.00434 1.27659 235. RY ( 2) C 16 0.00190 0.83482 236. RY ( 3) C 16 0.00068 1.86509 237. RY ( 4) C 16 0.00046 0.76186 238. RY ( 5) C 16 0.00015 1.07137 239. RY ( 6) C 16 0.00010 2.39203 240. RY ( 7) C 16 0.00005 3.30003 241. RY ( 8) C 16 0.00002 3.05132 242. RY ( 9) C 16 0.00001 1.75421 243. RY (10) C 16 0.00000 2.31005 244. RY ( 1) H 17 0.00095 0.64082 245. RY ( 1) H 18 0.00083 0.57014 246. RY ( 1) H 19 0.00080 0.57029 247. RY ( 1) H 20 0.00081 0.57386 248. RY ( 1) H 21 0.00190 0.61306 249. RY ( 1) O 22 0.00218 1.21959 250. RY ( 2) O 22 0.00055 1.04534 251. RY ( 3) O 22 0.00013 1.99283 252. RY ( 4) O 22 0.00006 1.41730 253. RY ( 5) O 22 0.00004 3.06042 254. RY ( 6) O 22 0.00002 2.24791 255. RY ( 7) O 22 0.00002 1.92168 256. RY ( 8) O 22 0.00000 2.67745 257. RY ( 9) O 22 0.00000 2.16502 258. RY (10) O 22 0.00000 2.15607 259. RY ( 1) H 23 0.00099 0.74329 260. RY ( 1) H 24 0.00260 0.65370 261. RY ( 1) H 25 0.00095 0.63759 262. RY ( 1) H 26 0.00081 0.56801 263. RY ( 1) H 27 0.00078 0.56764 264. RY ( 1) H 28 0.00081 0.56904 ------------------------------- Total Lewis 107.01918 ( 97.2902%) Valence non-Lewis 2.80849 ( 2.5532%) Rydberg non-Lewis 0.17233 ( 0.1567%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 22 2 END BOND D 1 2 S 1 6 S 1 28 S 2 3 S 2 27 D 3 4 S 3 26 S 4 5 S 4 25 D 5 6 S 5 8 S 6 7 D 8 9 S 8 24 S 9 10 S 9 23 S 10 11 D 10 22 S 11 12 D 11 16 D 12 13 S 12 21 S 13 14 S 13 20 D 14 15 S 14 19 S 15 16 S 15 18 S 16 17 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5829288 words of 99777824 available TOPSTR: too many structures; consider setting NRTRES > 300 and/or NRTCHG < 1 Maximum scratch memory used by NBO was 5829288 words (44.47 MB) Maximum scratch memory used by G09NBO was 387456 words (2.96 MB) Read Unf file /scratch/webmo-13362/351359/Gau-18686.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C15H12O chalcone C1 NAtoms= 28 NBasis= 264 NBsUse= 264 ICharg= 0 Multip= 1 NE= 110 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -654.037938190 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C15H12O1\BESSELMAN\24-Mar-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C15H12O chalcone C1\\0,1\C\C,1,1.395435804\C,2,1.399080893,1,119.691 6354\C,3,1.390428581,2,120.3136136,1,-0.03495757,0\C,4,1.409106228,3,1 20.7924,2,0.0057754,0\C,1,1.393258339,2,119.9619246,3,0.00060537,0\H,6 ,1.087257636,1,119.8998586,2,-179.9449554,0\C,5,1.461842215,6,118.5114 006,1,-179.9639565,0\C,8,1.348512195,5,128.1081575,6,-178.5819436,0\C, 9,1.48404914,8,120.0826514,5,-179.1102628,0\C,10,1.502552019,9,119.147 7091,8,-176.0885234,0\C,11,1.404592497,10,117.496934,9,-167.0769698,0\ C,12,1.391044383,11,120.6979071,10,-179.652619,0\C,13,1.398218377,12,1 20.0200723,11,0.61094322,0\C,14,1.395530006,13,119.8463259,12,0.041056 42,0\C,15,1.39511088,14,120.1177863,13,-0.545445,0\H,16,1.085131181,15 ,118.859836,14,178.9743598,0\H,15,1.086655438,14,120.1219059,13,179.35 72555,0\H,14,1.086852099,13,120.1233479,12,179.8466991,0\H,13,1.086721 726,12,119.9214906,11,-179.5304033,0\H,12,1.084933692,11,118.0320723,1 6,179.2136357,0\O,10,1.229914116,9,121.0763828,8,4.72445988,0\H,9,1.08 4580764,8,121.1284504,5,-0.49339954,0\H,8,1.089358229,5,115.982105,6,1 .4287007,0\H,4,1.086017786,5,119.8565894,6,-179.7892801,0\H,3,1.086686 886,4,119.7082504,5,-179.9380666,0\H,2,1.086571188,1,120.2096596,6,179 .9677102,0\H,1,1.086538776,2,120.1929728,3,-179.9565218,0\\Version=EM6 4L-G09RevD.01\State=1-A\HF=-654.0379382\RMSD=3.513e-09\Dipole=-0.23171 91,-0.1077558,1.1726945\Quadrupole=11.6660842,-8.2729778,-3.3931063,-0 .258734,0.6255081,-0.9983912\PG=C01 [X(C15H12O1)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 4 minutes 27.1 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 10:23:04 2019.