Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513797/Gau-18797.inp" -scrdir="/scratch/webmo-13362/513797/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18798. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------ c-c pseudoionone C13H20O ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 H 11 B11 10 A10 9 D9 0 H 11 B12 10 A11 9 D10 0 H 11 B13 10 A12 9 D11 0 O 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 H 7 B17 6 A16 5 D15 0 C 6 B18 5 A17 4 D16 0 H 19 B19 6 A18 5 D17 0 H 19 B20 6 A19 5 D18 0 H 19 B21 6 A20 5 D19 0 H 5 B22 4 A21 3 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 2 D22 0 H 4 B25 3 A24 2 D23 0 H 3 B26 2 A25 1 D24 0 C 2 B27 1 A26 3 D25 0 H 28 B28 2 A27 1 D26 0 H 28 B29 2 A28 1 D27 0 H 28 B30 2 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.51085 B2 1.34231 B3 1.50471 B4 1.55448 B5 1.51308 B6 1.35678 B7 1.44587 B8 1.359 B9 1.47866 B10 1.52372 B11 1.09156 B12 1.09759 B13 1.09758 B14 1.22698 B15 1.0884 B16 1.08926 B17 1.08456 B18 1.50706 B19 1.09355 B20 1.09886 B21 1.09939 B22 1.09778 B23 1.09545 B24 1.09935 B25 1.09463 B26 1.09219 B27 1.50948 B28 1.09235 B29 1.09892 B30 1.09889 B31 1.09454 B32 1.09924 B33 1.09921 A1 120.66187 A2 128.75062 A3 112.07663 A4 112.89054 A5 124.75162 A6 125.2143 A7 127.38491 A8 126.99138 A9 115.4294 A10 109.60831 A11 110.62817 A12 110.63677 A13 124.12443 A14 117.60901 A15 116.78236 A16 119.03781 A17 115.36076 A18 111.94683 A19 111.30973 A20 110.66075 A21 108.26416 A22 108.67487 A23 109.51257 A24 111.46912 A25 117.07125 A26 114.30636 A27 113.49306 A28 110.62632 A29 110.55648 A30 111.96834 A31 111.10676 A32 111.10943 D1 -179.60949 D2 116.51459 D3 -179.91772 D4 -94.0866 D5 -1.26048 D6 178.35158 D7 -0.1764 D8 179.69756 D9 179.94957 D10 -59.21104 D11 59.0894 D12 -0.25653 D13 179.77454 D14 -1.52136 D15 178.41911 D16 84.54106 D17 -175.72803 D18 -54.51866 D19 63.36652 D20 -58.88407 D21 56.04141 D22 -123.78665 D23 -6.55675 D24 -0.51404 D25 179.74282 D26 179.31306 D27 -59.43478 D28 58.05133 D29 0.18763 D30 121.10776 D31 -120.69796 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 1.510846 3 6 0 1.154642 0.000000 2.195383 4 6 0 1.366379 -0.007998 3.685100 5 6 0 2.089749 -1.297327 4.165489 6 6 0 2.310438 -1.325462 5.662124 7 6 0 3.441775 -0.909584 6.285011 8 6 0 4.620382 -0.400127 5.620262 9 6 0 5.762107 0.055940 6.199348 10 6 0 6.054741 0.137009 7.646489 11 6 0 7.429240 0.687504 8.006236 12 1 0 7.543647 0.706477 9.091621 13 1 0 8.221196 0.068628 7.565207 14 1 0 7.556475 1.701761 7.606506 15 8 0 5.272300 -0.205861 8.527236 16 1 0 6.557599 0.402070 5.542086 17 1 0 4.597206 -0.374076 4.531563 18 1 0 3.490740 -0.947113 7.367817 19 6 0 1.148317 -1.832841 6.476541 20 1 0 1.339116 -1.759476 7.550814 21 1 0 0.229336 -1.273514 6.252638 22 1 0 0.934861 -2.883901 6.234950 23 1 0 1.480439 -2.162649 3.873806 24 1 0 3.035592 -1.392394 3.621103 25 1 0 1.985557 0.853697 3.972614 26 1 0 0.420409 0.101872 4.224809 27 1 0 2.078144 -0.008725 1.612337 28 6 0 -1.375661 0.006175 2.132171 29 1 0 -1.360240 -0.005905 3.224344 30 1 0 -1.939760 0.894288 1.814874 31 1 0 -1.955337 -0.864297 1.794793 32 1 0 1.015057 -0.003324 -0.409460 33 1 0 -0.529819 -0.878022 -0.395843 34 1 0 -0.523502 0.881749 -0.395880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510846 0.000000 3 C 2.480505 1.342307 0.000000 4 C 3.930269 2.567963 1.504710 0.000000 5 C 4.837500 3.619010 2.537479 1.554479 0.000000 6 C 6.257365 4.932351 3.887288 2.556478 1.513080 7 C 7.223193 5.955317 4.773193 3.446688 2.543755 8 C 7.286658 6.196397 4.888891 3.806200 3.053758 9 C 8.463860 7.428799 6.104392 5.064381 4.410683 10 C 9.754355 8.621181 7.331050 6.139574 5.467709 11 C 10.943769 9.892237 8.579583 7.477581 6.870302 12 H 11.834834 10.717923 9.427438 8.240120 7.617546 13 H 11.172517 10.210194 8.875579 7.877158 7.142728 14 H 10.856115 9.856641 8.553345 7.524493 7.121813 15 O 10.027626 8.778909 7.555782 6.224279 5.508608 16 H 8.595259 7.708091 6.368205 5.528592 4.974400 17 H 6.466011 5.513526 4.177190 3.359875 2.696988 18 H 8.207741 6.883778 5.753994 4.353993 3.512881 19 C 6.828141 5.416277 4.657001 3.342116 2.552260 20 H 7.867896 6.431968 5.640074 4.244074 3.498208 21 H 6.385133 4.915184 4.351936 3.080041 2.796050 22 H 6.932925 5.613200 4.968228 3.867656 2.851956 23 H 4.677085 3.528786 2.756864 2.165904 1.097780 24 H 4.926049 3.950540 2.740330 2.169544 1.095451 25 H 4.522488 3.275902 2.139572 1.099347 2.162165 26 H 4.246897 2.748221 2.160566 1.094630 2.178984 27 H 2.630283 2.080639 1.092189 2.191565 2.859933 28 C 2.537447 1.509479 2.531100 3.151281 4.224046 29 H 3.499526 2.187776 2.717246 2.765275 3.802097 30 H 2.802889 2.157511 3.243433 3.904154 5.154173 31 H 2.791350 2.156612 3.252606 3.916670 4.708549 32 H 1.094536 2.172078 2.608582 4.109607 4.874378 33 H 1.099237 2.164969 3.212908 4.583296 5.276713 34 H 1.099207 2.164980 3.210653 4.584506 5.690654 6 7 8 9 10 6 C 0.000000 7 C 1.356785 0.000000 8 C 2.488742 1.445874 0.000000 9 C 3.756447 2.514660 1.358997 0.000000 10 C 4.482892 3.126751 2.539979 1.478656 0.000000 11 C 5.979048 4.627438 3.842589 2.538316 1.523716 12 H 6.578503 5.226286 4.671229 3.458659 2.151637 13 H 6.364139 5.043676 4.119272 2.812979 2.169058 14 H 6.361258 5.049380 4.121133 2.812219 2.169160 15 O 4.270245 2.978863 2.985503 2.393222 1.226983 16 H 4.586628 3.461321 2.098200 1.088398 2.179825 17 H 2.722611 2.167111 1.089258 2.079282 3.476835 18 H 2.108471 1.084562 2.151565 2.744183 2.797691 19 C 1.507062 2.479725 3.852417 4.993134 5.414987 20 H 2.167715 2.597258 4.042471 4.968404 5.083593 21 H 2.163883 3.233149 4.521503 5.690504 6.153676 22 H 2.156171 3.191402 4.486651 5.652100 6.109951 23 H 2.141930 3.351256 4.001980 5.353781 6.359701 24 H 2.167048 2.737608 2.737297 4.022301 5.259094 25 H 2.776459 3.252216 3.350989 4.456130 5.528947 26 H 2.770445 3.794222 4.454107 5.695142 6.592027 27 H 4.264801 4.950244 4.762314 5.883573 7.228108 28 C 5.274576 6.425915 6.948698 8.215360 9.253956 29 H 4.599769 5.765731 6.454741 7.718957 8.634681 30 H 6.147585 7.224748 7.693631 8.901976 9.924376 31 H 5.776310 7.020891 7.621663 8.933413 9.970271 32 H 6.347455 7.178175 7.036574 8.137219 9.503495 33 H 6.705686 7.772281 7.933881 9.162814 10.443458 34 H 7.042898 7.972866 8.018524 9.148108 10.416699 11 12 13 14 15 11 C 0.000000 12 H 1.091563 0.000000 13 H 1.097592 1.787697 0.000000 14 H 1.097584 1.787826 1.763713 0.000000 15 O 2.392056 2.511953 3.113973 3.115160 0.000000 16 H 2.629309 3.696505 2.640409 2.636054 3.306463 17 H 4.606595 5.535633 4.746819 4.745698 4.055792 18 H 4.311766 4.704457 4.842303 4.858365 2.251147 19 C 6.938451 7.361184 7.404485 7.405047 4.884634 20 H 6.579113 6.852095 7.120758 7.116096 4.340168 21 H 7.665462 8.091930 8.209385 8.023228 5.634284 22 H 7.620324 8.045336 7.973561 8.170388 5.589262 23 H 7.783867 8.498233 8.002678 8.110791 6.313608 24 H 6.546717 7.392861 6.676903 6.774631 5.520948 25 H 6.777272 7.557663 7.239216 6.705186 5.715761 26 H 7.985352 8.648232 8.485967 8.057230 6.492027 27 H 8.366654 9.291013 8.554515 8.298671 7.619535 28 C 10.606372 11.334832 11.028212 10.612559 9.226982 29 H 10.030067 10.686984 10.519152 10.081035 8.494188 30 H 11.231824 11.954970 11.704403 11.152286 9.913623 31 H 11.360475 12.080634 11.735836 11.438323 9.899397 32 H 10.603910 11.549755 10.748438 10.485856 9.900993 33 H 11.678716 12.558003 11.868223 11.665376 10.664788 34 H 11.570626 12.454810 11.853684 11.401606 10.695616 16 17 18 19 20 16 H 0.000000 17 H 2.338098 0.000000 18 H 3.815654 3.097899 0.000000 19 C 5.926919 4.219689 2.658164 0.000000 20 H 5.994985 4.652995 2.307143 1.093550 0.000000 21 H 6.584784 4.780102 3.462213 1.098865 1.775678 22 H 6.549264 4.755367 3.401037 1.099389 1.777428 23 H 5.927774 3.653201 4.210339 2.644486 3.701744 24 H 4.394862 2.074741 3.800435 3.450989 4.295976 25 H 4.854975 2.939483 4.127456 3.766710 4.477731 26 H 6.284142 4.215004 4.517278 3.056674 3.920580 27 H 5.973039 3.873117 6.000129 5.277543 6.235127 28 C 8.644124 6.448009 7.211283 5.350326 6.312625 29 H 8.260178 6.110281 6.448740 4.495256 5.392576 30 H 9.291905 7.191736 7.982246 6.221301 7.120007 31 H 9.387011 7.118008 7.792638 5.699956 6.692275 32 H 8.142789 6.114160 8.216190 7.126141 8.158127 33 H 9.334298 7.128792 8.743230 7.138450 8.210922 34 H 9.253730 7.216539 8.929382 7.575892 8.578774 21 22 23 24 25 21 H 0.000000 22 H 1.758244 0.000000 23 H 2.831018 2.528410 0.000000 24 H 3.848920 3.670131 1.753754 0.000000 25 H 3.578806 4.493525 3.059943 2.504208 0.000000 26 H 2.457700 3.635955 2.524861 3.071884 1.754574 27 H 5.152687 5.562579 3.179762 2.620379 2.514608 28 C 4.603463 5.524839 3.986778 4.861282 3.924705 29 H 3.647485 4.755428 3.625300 4.626349 3.534569 30 H 5.394265 6.486542 5.028103 5.765891 4.479464 31 H 4.981229 5.669836 4.220494 5.340755 4.819237 32 H 6.827466 7.242398 4.819298 4.717786 4.569346 33 H 6.703360 7.080696 4.890941 5.395608 5.330045 34 H 7.029561 7.763688 5.613765 5.828810 5.037847 26 27 28 29 30 26 H 0.000000 27 H 3.096018 0.000000 28 C 2.759377 3.492739 0.000000 29 H 2.045301 3.797507 1.092349 0.000000 30 H 3.464983 4.123107 1.098922 1.769971 0.000000 31 H 3.533077 4.127259 1.098894 1.770479 1.758769 32 H 4.673448 2.284260 3.489342 4.341264 3.805826 33 H 4.818044 3.404399 2.808577 3.815225 3.164852 34 H 4.780162 3.405061 2.807819 3.820221 2.625524 31 32 33 34 31 H 0.000000 32 H 3.797794 0.000000 33 H 2.613652 1.775365 0.000000 34 H 3.146089 1.775022 1.759782 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 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 5.313509 -1.580168 -0.295596 2 6 0 4.259234 -0.611709 0.187360 3 6 0 2.954886 -0.877970 0.015401 4 6 0 1.763934 -0.048627 0.412864 5 6 0 0.938857 0.417171 -0.819486 6 6 0 -0.262894 1.254846 -0.440663 7 6 0 -1.516582 0.769903 -0.256378 8 6 0 -1.907632 -0.612802 -0.416876 9 6 0 -3.139067 -1.150854 -0.214539 10 6 0 -4.360165 -0.439619 0.220762 11 6 0 -5.607255 -1.304318 0.357776 12 1 0 -6.446965 -0.687264 0.682801 13 1 0 -5.853050 -1.782812 -0.598956 14 1 0 -5.441477 -2.109898 1.084584 15 8 0 -4.407102 0.762165 0.463661 16 1 0 -3.257494 -2.218870 -0.387531 17 1 0 -1.131906 -1.308626 -0.733989 18 1 0 -2.306410 1.451539 0.039965 19 6 0 0.011868 2.722456 -0.236063 20 1 0 -0.875965 3.260447 0.107694 21 1 0 0.813894 2.879983 0.498405 22 1 0 0.356137 3.186709 -1.171266 23 1 0 1.597456 1.004660 -1.472345 24 1 0 0.643616 -0.465129 -1.397753 25 1 0 1.101258 -0.643127 1.057840 26 1 0 2.062207 0.823868 1.002780 27 1 0 2.700739 -1.811561 -0.491248 28 6 0 4.810452 0.623704 0.857017 29 1 0 4.037550 1.319993 1.190230 30 1 0 5.416417 0.351770 1.732510 31 1 0 5.479832 1.166201 0.174964 32 1 0 4.872566 -2.460906 -0.772962 33 1 0 5.988155 -1.102080 -1.019893 34 1 0 5.945383 -1.924304 0.535405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5144362 0.2058773 0.1879327 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 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 **** 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 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 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 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 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 **** 32 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 **** 33 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 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 814.5546171885 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 250 RedAO= T EigKep= 1.50D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.617252863 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12053 -10.26291 -10.20619 -10.20530 -10.19307 Alpha occ. eigenvalues -- -10.19170 -10.19063 -10.18539 -10.18437 -10.18209 Alpha occ. eigenvalues -- -10.18013 -10.17936 -10.17831 -10.17783 -1.01783 Alpha occ. eigenvalues -- -0.83175 -0.81064 -0.78420 -0.75203 -0.73414 Alpha occ. eigenvalues -- -0.69234 -0.68714 -0.67741 -0.61767 -0.60303 Alpha occ. eigenvalues -- -0.53582 -0.51914 -0.50538 -0.48253 -0.46460 Alpha occ. eigenvalues -- -0.45426 -0.43933 -0.43553 -0.43145 -0.42967 Alpha occ. eigenvalues -- -0.41819 -0.41336 -0.39944 -0.38696 -0.38535 Alpha occ. eigenvalues -- -0.37679 -0.37465 -0.37219 -0.36751 -0.36378 Alpha occ. eigenvalues -- -0.35264 -0.34090 -0.33994 -0.32135 -0.30395 Alpha occ. eigenvalues -- -0.23638 -0.23158 -0.21988 Alpha virt. eigenvalues -- -0.06116 0.02537 0.03590 0.08000 0.09399 Alpha virt. eigenvalues -- 0.10149 0.10222 0.11526 0.12643 0.13351 Alpha virt. eigenvalues -- 0.14257 0.15242 0.15636 0.16408 0.16551 Alpha virt. eigenvalues -- 0.16764 0.17318 0.18165 0.18440 0.19227 Alpha virt. eigenvalues -- 0.20269 0.21758 0.22231 0.22583 0.23523 Alpha virt. eigenvalues -- 0.24331 0.24583 0.25522 0.26328 0.27636 Alpha virt. eigenvalues -- 0.31308 0.33847 0.36533 0.38154 0.41841 Alpha virt. eigenvalues -- 0.44597 0.45691 0.48474 0.49895 0.51475 Alpha virt. eigenvalues -- 0.51968 0.53144 0.53633 0.55081 0.55596 Alpha virt. eigenvalues -- 0.56142 0.56826 0.57616 0.58924 0.59325 Alpha virt. eigenvalues -- 0.61078 0.61164 0.63233 0.63992 0.64716 Alpha virt. eigenvalues -- 0.66210 0.67533 0.68446 0.69225 0.70213 Alpha virt. eigenvalues -- 0.72168 0.72959 0.73124 0.73871 0.74428 Alpha virt. eigenvalues -- 0.74849 0.77753 0.78075 0.80376 0.81816 Alpha virt. eigenvalues -- 0.82588 0.82936 0.84162 0.86048 0.86720 Alpha virt. eigenvalues -- 0.87009 0.88629 0.89122 0.89556 0.90254 Alpha virt. eigenvalues -- 0.90621 0.91518 0.91871 0.92806 0.94208 Alpha virt. eigenvalues -- 0.94772 0.95242 0.95892 0.96627 0.98258 Alpha virt. eigenvalues -- 0.98525 0.99353 1.02163 1.03259 1.03478 Alpha virt. eigenvalues -- 1.03917 1.09656 1.11363 1.12624 1.17793 Alpha virt. eigenvalues -- 1.20895 1.21757 1.23024 1.29399 1.31566 Alpha virt. eigenvalues -- 1.33187 1.34148 1.37929 1.39310 1.40314 Alpha virt. eigenvalues -- 1.41484 1.42156 1.44040 1.45972 1.46383 Alpha virt. eigenvalues -- 1.50538 1.52377 1.53606 1.56594 1.63849 Alpha virt. eigenvalues -- 1.68427 1.71624 1.73334 1.76836 1.80484 Alpha virt. eigenvalues -- 1.80830 1.82788 1.83588 1.84770 1.85418 Alpha virt. eigenvalues -- 1.85491 1.88183 1.89127 1.90730 1.92089 Alpha virt. eigenvalues -- 1.93633 1.94470 1.95214 1.97422 1.98437 Alpha virt. eigenvalues -- 2.00128 2.01065 2.04803 2.06563 2.07115 Alpha virt. eigenvalues -- 2.10255 2.12273 2.13735 2.14261 2.15237 Alpha virt. eigenvalues -- 2.20656 2.22203 2.22966 2.26214 2.27136 Alpha virt. eigenvalues -- 2.28876 2.29644 2.33943 2.36756 2.38274 Alpha virt. eigenvalues -- 2.38762 2.39631 2.41977 2.43920 2.47561 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-0.035777 0.570032 0.004544 -0.000020 23 H -0.006135 0.000097 -0.000349 0.004544 0.596907 -0.036182 24 H 0.005251 -0.000179 0.000030 -0.000020 -0.036182 0.591152 25 H -0.000116 -0.000001 -0.000029 0.000014 0.006085 -0.005536 26 H 0.002047 -0.000129 0.003054 0.000032 -0.004745 0.005543 27 H -0.000001 0.000000 0.000000 0.000001 -0.000126 0.004410 28 C -0.000007 0.000000 -0.000013 -0.000000 0.000216 0.000001 29 H -0.000009 0.000000 0.000107 0.000000 -0.000000 0.000003 30 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000000 31 H 0.000000 -0.000000 0.000000 0.000000 -0.000047 0.000000 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000007 -0.000000 34 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000000 25 26 27 28 29 30 1 C -0.000187 0.000045 -0.017617 -0.088814 0.005223 -0.002228 2 C -0.000107 -0.006207 -0.031827 0.379836 -0.024044 -0.032273 3 C -0.030725 -0.036244 0.348298 -0.048634 -0.006700 0.000336 4 C 0.366289 0.364882 -0.064922 -0.021131 0.002493 0.000300 5 C -0.045085 -0.038564 -0.002141 0.000361 -0.000135 -0.000023 6 C -0.002575 -0.002389 0.000004 -0.000004 -0.000004 0.000001 7 C 0.003027 -0.000062 0.000009 0.000000 -0.000001 0.000000 8 C 0.001084 0.000016 -0.000014 -0.000000 -0.000000 0.000000 9 C -0.000063 0.000001 -0.000000 -0.000000 0.000000 -0.000000 10 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000002 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000526 -0.000003 0.000042 0.000000 -0.000000 0.000000 18 H -0.000028 -0.000007 -0.000000 -0.000000 0.000000 0.000000 19 C -0.000116 0.002047 -0.000001 -0.000007 -0.000009 0.000000 20 H -0.000001 -0.000129 0.000000 0.000000 0.000000 0.000000 21 H -0.000029 0.003054 0.000000 -0.000013 0.000107 -0.000000 22 H 0.000014 0.000032 0.000001 -0.000000 0.000000 0.000000 23 H 0.006085 -0.004745 -0.000126 0.000216 -0.000000 0.000005 24 H -0.005536 0.005543 0.004410 0.000001 0.000003 0.000000 25 H 0.593751 -0.034952 -0.002208 0.000456 -0.000172 0.000046 26 H -0.034952 0.588188 0.005327 0.002698 0.008003 -0.000203 27 H -0.002208 0.005327 0.633707 0.007922 -0.000039 -0.000175 28 C 0.000456 0.002698 0.007922 5.188275 0.360086 0.364820 29 H -0.000172 0.008003 -0.000039 0.360086 0.558935 -0.028118 30 H 0.000046 -0.000203 -0.000175 0.364820 -0.028118 0.576006 31 H -0.000023 -0.000188 -0.000187 0.363914 -0.028229 -0.037088 32 H -0.000010 0.000014 0.008970 0.005198 -0.000186 -0.000042 33 H -0.000004 0.000001 0.000256 -0.001093 -0.000051 -0.000867 34 H 0.000020 -0.000001 0.000288 -0.000817 -0.000035 0.004746 31 32 33 34 1 C -0.001994 0.363216 0.363251 0.362872 2 C -0.031524 -0.028939 -0.032454 -0.032291 3 C -0.000414 -0.005137 -0.001443 -0.001413 4 C 0.000685 0.000000 -0.000121 -0.000214 5 C 0.000047 -0.000004 0.000016 -0.000004 6 C -0.000002 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 9 C 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H -0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 15 O 0.000000 0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 -0.000000 0.000000 19 C 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 H 0.000000 0.000000 0.000000 -0.000000 23 H -0.000047 -0.000001 -0.000007 0.000002 24 H 0.000000 0.000003 -0.000000 0.000000 25 H -0.000023 -0.000010 -0.000004 0.000020 26 H -0.000188 0.000014 0.000001 -0.000001 27 H -0.000187 0.008970 0.000256 0.000288 28 C 0.363914 0.005198 -0.001093 -0.000817 29 H -0.028229 -0.000186 -0.000051 -0.000035 30 H -0.037088 -0.000042 -0.000867 0.004746 31 H 0.578178 -0.000028 0.004767 -0.000877 32 H -0.000028 0.560385 -0.027490 -0.027583 33 H 0.004767 -0.027490 0.583891 -0.038758 34 H -0.000877 -0.027583 -0.038758 0.583193 Mulliken charges: 1 1 C -0.506413 2 C 0.189473 3 C -0.160726 4 C -0.303705 5 C -0.334682 6 C 0.181305 7 C -0.193121 8 C -0.098618 9 C -0.207220 10 C 0.446795 11 C -0.536961 12 H 0.174460 13 H 0.165160 14 H 0.164910 15 O -0.472640 16 H 0.120875 17 H 0.130147 18 H 0.175704 19 C -0.519239 20 H 0.168718 21 H 0.158033 22 H 0.160077 23 H 0.146598 24 H 0.146687 25 H 0.150527 26 H 0.143845 27 H 0.110024 28 C -0.513271 29 H 0.152872 30 H 0.154759 31 H 0.153010 32 H 0.151635 33 H 0.150106 34 H 0.150874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053798 2 C 0.189473 3 C -0.050702 4 C -0.009333 5 C -0.041396 6 C 0.181305 7 C -0.017417 8 C 0.031529 9 C -0.086345 10 C 0.446795 11 C -0.032430 15 O -0.472640 19 C -0.032411 28 C -0.052631 Electronic spatial extent (au): = 5781.8110 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5502 Y= -1.5347 Z= -0.6393 Tot= 3.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5616 YY= -82.9151 ZZ= -87.9296 XY= 10.9863 XZ= 2.0103 YZ= 0.0974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4262 YY= 3.2204 ZZ= -1.7942 XY= 10.9863 XZ= 2.0103 YZ= 0.0974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8827 YYY= 4.0088 ZZZ= 3.5965 XYY= -6.4007 XXY= -45.5263 XXZ= -3.8970 XZZ= -3.2274 YZZ= 0.9851 YYZ= -2.5107 XYZ= 4.2985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6448.2428 YYYY= -913.8743 ZZZZ= -248.7375 XXXY= 207.8660 XXXZ= 40.8135 YYYX= -0.2971 YYYZ= 3.6397 ZZZX= -10.0456 ZZZY= -1.0223 XXYY= -1258.5707 XXZZ= -1146.8516 YYZZ= -194.2117 XXYZ= -16.8021 YYXZ= -6.2848 ZZXY= 4.4965 N-N= 8.145546171885D+02 E-N=-2.979384982962D+03 KE= 5.768849918788D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.120533 29.026195 2 O -10.262907 15.886255 3 O -10.206193 15.883837 4 O -10.205299 15.880935 5 O -10.193069 15.882475 6 O -10.191699 15.884639 7 O -10.190630 15.885925 8 O -10.185392 15.880120 9 O -10.184366 15.881926 10 O -10.182092 15.882136 11 O -10.180131 15.882051 12 O -10.179359 15.880834 13 O -10.178313 15.881757 14 O -10.177832 15.879992 15 O -1.017829 2.631979 16 O -0.831750 1.422566 17 O -0.810644 1.467044 18 O -0.784205 1.537519 19 O -0.752028 1.439125 20 O -0.734144 1.433376 21 O -0.692341 1.338942 22 O -0.687144 1.437625 23 O -0.677411 1.493276 24 O -0.617668 1.468717 25 O -0.603026 1.479421 26 O -0.535819 1.348805 27 O -0.519144 1.250834 28 O -0.505376 1.394248 29 O -0.482527 1.140969 30 O -0.464604 1.051796 31 O -0.454261 1.428213 32 O -0.439329 1.147972 33 O -0.435531 1.213629 34 O -0.431448 0.952535 35 O -0.429669 1.042895 36 O -0.418192 1.022046 37 O -0.413359 1.156441 38 O -0.399440 1.363262 39 O -0.386958 1.538999 40 O -0.385346 1.015444 41 O -0.376785 1.179205 42 O -0.374655 1.320194 43 O -0.372191 1.190506 44 O -0.367512 1.280657 45 O -0.363784 1.286493 46 O -0.352641 1.440823 47 O -0.340897 1.369915 48 O -0.339939 1.247643 49 O -0.321346 1.382138 50 O -0.303949 1.282801 51 O -0.236385 1.228627 52 O -0.231581 2.236838 53 O -0.219883 1.279901 54 V -0.061158 1.522075 55 V 0.025372 1.436548 56 V 0.035895 1.578682 57 V 0.080005 0.965662 58 V 0.093994 0.941942 59 V 0.101489 1.316817 60 V 0.102218 0.992638 61 V 0.115262 0.997098 62 V 0.126431 0.987306 63 V 0.133507 0.974700 64 V 0.142573 0.949802 65 V 0.152418 1.097256 66 V 0.156362 1.135192 67 V 0.164078 0.988560 68 V 0.165507 0.989615 69 V 0.167641 1.097288 70 V 0.173185 1.007245 71 V 0.181649 1.028300 72 V 0.184401 0.981046 73 V 0.192270 1.216769 74 V 0.202688 1.238448 75 V 0.217575 1.313982 76 V 0.222310 1.643806 77 V 0.225834 1.399206 78 V 0.235233 1.678720 79 V 0.243309 1.533628 80 V 0.245825 1.445388 81 V 0.255224 1.449462 82 V 0.263284 1.726654 83 V 0.276362 1.756428 84 V 0.313075 1.733375 85 V 0.338472 1.510480 86 V 0.365329 1.612789 87 V 0.381539 1.882696 88 V 0.418414 1.876518 89 V 0.445970 1.585879 90 V 0.456905 1.741208 91 V 0.484744 1.878316 92 V 0.498952 1.905463 93 V 0.514748 1.863829 94 V 0.519677 2.044651 95 V 0.531438 2.116854 96 V 0.536335 1.954124 97 V 0.550805 1.839640 98 V 0.555962 2.026564 99 V 0.561416 2.259534 100 V 0.568259 2.027918 101 V 0.576157 1.922472 102 V 0.589241 2.078842 103 V 0.593249 2.147167 104 V 0.610784 2.358289 105 V 0.611640 1.969558 106 V 0.632326 2.189128 107 V 0.639924 2.025892 108 V 0.647158 2.245755 109 V 0.662097 2.118427 110 V 0.675332 2.044733 111 V 0.684459 2.029014 112 V 0.692249 2.660486 113 V 0.702126 2.460898 114 V 0.721683 2.506033 115 V 0.729585 2.366589 116 V 0.731240 2.223288 117 V 0.738711 2.254671 118 V 0.744279 2.176965 119 V 0.748493 2.250310 120 V 0.777528 2.369606 121 V 0.780746 2.363191 122 V 0.803758 2.404420 123 V 0.818155 2.605998 124 V 0.825883 2.585605 125 V 0.829358 2.423249 126 V 0.841623 2.527950 127 V 0.860479 2.702179 128 V 0.867201 2.580533 129 V 0.870095 2.519433 130 V 0.886286 2.576438 131 V 0.891217 2.395056 132 V 0.895559 2.483410 133 V 0.902536 2.549177 134 V 0.906210 2.495499 135 V 0.915181 2.512469 136 V 0.918706 2.587943 137 V 0.928059 2.536987 138 V 0.942076 2.579536 139 V 0.947724 2.573490 140 V 0.952415 2.612790 141 V 0.958924 2.642498 142 V 0.966273 2.619001 143 V 0.982576 2.678751 144 V 0.985249 2.602271 145 V 0.993529 2.692169 146 V 1.021632 2.592888 147 V 1.032594 3.395953 148 V 1.034778 2.656132 149 V 1.039167 2.481348 150 V 1.096560 2.373514 151 V 1.113629 2.456106 152 V 1.126243 2.369752 153 V 1.177928 2.224549 154 V 1.208951 2.413106 155 V 1.217573 2.311600 156 V 1.230239 2.390314 157 V 1.293990 2.484674 158 V 1.315657 2.446783 159 V 1.331873 2.982011 160 V 1.341483 2.449850 161 V 1.379293 2.546857 162 V 1.393097 2.524680 163 V 1.403145 2.551304 164 V 1.414838 2.541992 165 V 1.421558 2.549807 166 V 1.440402 2.569990 167 V 1.459718 2.591327 168 V 1.463829 2.628357 169 V 1.505383 2.698974 170 V 1.523768 2.732504 171 V 1.536061 2.645085 172 V 1.565938 2.774862 173 V 1.638487 2.841425 174 V 1.684273 2.920657 175 V 1.716244 2.933781 176 V 1.733338 3.098762 177 V 1.768360 3.054352 178 V 1.804840 3.214435 179 V 1.808299 2.859112 180 V 1.827885 3.162236 181 V 1.835877 3.179249 182 V 1.847696 3.166862 183 V 1.854182 3.137254 184 V 1.854910 3.215354 185 V 1.881831 3.114795 186 V 1.891269 3.170558 187 V 1.907302 3.141080 188 V 1.920887 3.190066 189 V 1.936332 3.186845 190 V 1.944699 3.194049 191 V 1.952137 3.229573 192 V 1.974220 3.197408 193 V 1.984372 3.345376 194 V 2.001283 3.262833 195 V 2.010649 3.343143 196 V 2.048032 3.338626 197 V 2.065627 3.397308 198 V 2.071152 3.352471 199 V 2.102546 3.418085 200 V 2.122734 3.511264 201 V 2.137355 3.422698 202 V 2.142614 3.462231 203 V 2.152372 3.655424 204 V 2.206558 3.531390 205 V 2.222034 3.587589 206 V 2.229659 3.646198 207 V 2.262143 3.744979 208 V 2.271362 3.630233 209 V 2.288762 3.684767 210 V 2.296440 3.658957 211 V 2.339430 3.666225 212 V 2.367558 3.741045 213 V 2.382745 3.771727 214 V 2.387619 3.792574 215 V 2.396307 3.831051 216 V 2.419774 3.741050 217 V 2.439195 3.754638 218 V 2.475608 3.906996 219 V 2.483802 3.987535 220 V 2.487569 3.897742 221 V 2.511449 4.052858 222 V 2.525743 4.087769 223 V 2.586474 3.970425 224 V 2.609945 4.159154 225 V 2.629468 4.291907 226 V 2.666568 3.934688 227 V 2.688403 4.202905 228 V 2.751928 4.315444 229 V 2.796915 4.519982 230 V 2.869749 4.756102 231 V 2.898328 4.782978 232 V 2.921087 4.656731 233 V 2.983288 5.013099 234 V 3.049244 4.828945 235 V 3.129606 4.918987 236 V 3.239379 5.134662 237 V 3.988136 10.239270 238 V 4.091259 10.199202 239 V 4.106164 10.237909 240 V 4.150567 10.231974 241 V 4.215765 10.263043 242 V 4.229812 10.636345 243 V 4.245313 10.234352 244 V 4.283566 10.298044 245 V 4.310358 10.261325 246 V 4.360299 10.403882 247 V 4.485980 10.474649 248 V 4.517207 10.366105 249 V 4.568305 10.284827 250 V 4.624198 10.223453 Total kinetic energy from orbitals= 5.768849918788D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513797/Gau-18798.EIn" output file "/scratch/webmo-13362/513797/Gau-18798.EOu" message file "/scratch/webmo-13362/513797/Gau-18798.EMs" fchk file "/scratch/webmo-13362/513797/Gau-18798.EFC" mat. el file "/scratch/webmo-13362/513797/Gau-18798.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513797/Gau-18798.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 96 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 96 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 96 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 234 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 234 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 288 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 34 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 66 to matrix element file. Write BOND TYPES from file 0 offset 0 length 66 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 136 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 34 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 34 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 34 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 34 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 34 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 34 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 34 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 102 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 102 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 31375 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 31375 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 31375 length 31375 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 31375 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 62500 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 94125 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 250 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 62500 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 31375 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 31375 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 31375 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 31375 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: c-c pseudoionone C13H20O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18010 2 C 1 s Val( 2s) 1.10439 -0.17987 3 C 1 s Ryd( 3s) 0.00020 1.27889 4 C 1 s Ryd( 4s) 0.00003 4.25310 5 C 1 px Val( 2p) 1.17327 -0.06793 6 C 1 px Ryd( 3p) 0.00153 0.60391 7 C 1 py Val( 2p) 1.18165 -0.07046 8 C 1 py Ryd( 3p) 0.00146 0.63542 9 C 1 pz Val( 2p) 1.22477 -0.08077 10 C 1 pz Ryd( 3p) 0.00055 0.64045 11 C 1 dxy Ryd( 3d) 0.00108 2.19573 12 C 1 dxz Ryd( 3d) 0.00144 2.17287 13 C 1 dyz Ryd( 3d) 0.00096 2.07915 14 C 1 dx2y2 Ryd( 3d) 0.00037 1.96620 15 C 1 dz2 Ryd( 3d) 0.00037 1.90089 16 C 2 s Cor( 1s) 2.00000 -10.19303 17 C 2 s Val( 2s) 0.89724 -0.06846 18 C 2 s Ryd( 3s) 0.00038 1.00146 19 C 2 s Ryd( 4s) 0.00007 4.32372 20 C 2 px Val( 2p) 1.08322 0.01132 21 C 2 px Ryd( 3p) 0.00253 0.83822 22 C 2 py Val( 2p) 1.02123 -0.02286 23 C 2 py Ryd( 3p) 0.00358 0.98650 24 C 2 pz Val( 2p) 0.99507 -0.06715 25 C 2 pz Ryd( 3p) 0.00250 0.77225 26 C 2 dxy Ryd( 3d) 0.00085 2.31864 27 C 2 dxz Ryd( 3d) 0.00092 2.07133 28 C 2 dyz Ryd( 3d) 0.00050 2.09953 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.33321 30 C 2 dz2 Ryd( 3d) 0.00040 2.09499 31 C 3 s Cor( 1s) 2.00000 -10.17829 32 C 3 s Val( 2s) 0.95584 -0.07985 33 C 3 s Ryd( 3s) 0.00103 1.11875 34 C 3 s Ryd( 4s) 0.00006 4.23208 35 C 3 px Val( 2p) 1.07031 0.01905 36 C 3 px Ryd( 3p) 0.00211 0.76736 37 C 3 py Val( 2p) 1.12737 -0.04463 38 C 3 py Ryd( 3p) 0.00382 0.97386 39 C 3 pz Val( 2p) 1.06426 -0.07918 40 C 3 pz Ryd( 3p) 0.00303 0.75919 41 C 3 dxy Ryd( 3d) 0.00081 2.26688 42 C 3 dxz Ryd( 3d) 0.00081 2.05799 43 C 3 dyz Ryd( 3d) 0.00074 2.01753 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.32940 45 C 3 dz2 Ryd( 3d) 0.00037 2.06246 46 C 4 s Cor( 1s) 1.99999 -10.19059 47 C 4 s Val( 2s) 1.03937 -0.15589 48 C 4 s Ryd( 3s) 0.00081 1.42806 49 C 4 s Ryd( 4s) 0.00003 4.35270 50 C 4 px Val( 2p) 1.10901 -0.05743 51 C 4 px Ryd( 3p) 0.00291 0.78879 52 C 4 py Val( 2p) 1.18589 -0.07236 53 C 4 py Ryd( 3p) 0.00308 0.83891 54 C 4 pz Val( 2p) 1.12158 -0.06389 55 C 4 pz Ryd( 3p) 0.00097 0.63998 56 C 4 dxy Ryd( 3d) 0.00100 2.21829 57 C 4 dxz Ryd( 3d) 0.00106 2.18045 58 C 4 dyz Ryd( 3d) 0.00122 2.15820 59 C 4 dx2y2 Ryd( 3d) 0.00047 2.01463 60 C 4 dz2 Ryd( 3d) 0.00035 1.98003 61 C 5 s Cor( 1s) 1.99999 -10.19165 62 C 5 s Val( 2s) 1.03877 -0.15871 63 C 5 s Ryd( 3s) 0.00064 1.47708 64 C 5 s Ryd( 4s) 0.00003 4.31347 65 C 5 px Val( 2p) 1.10729 -0.06255 66 C 5 px Ryd( 3p) 0.00251 0.80192 67 C 5 py Val( 2p) 1.19154 -0.07815 68 C 5 py Ryd( 3p) 0.00377 0.87522 69 C 5 pz Val( 2p) 1.13353 -0.06949 70 C 5 pz Ryd( 3p) 0.00111 0.67114 71 C 5 dxy Ryd( 3d) 0.00099 2.21926 72 C 5 dxz Ryd( 3d) 0.00101 2.16567 73 C 5 dyz Ryd( 3d) 0.00122 2.15112 74 C 5 dx2y2 Ryd( 3d) 0.00050 2.06423 75 C 5 dz2 Ryd( 3d) 0.00038 1.96970 76 C 6 s Cor( 1s) 2.00000 -10.20615 77 C 6 s Val( 2s) 0.90203 -0.08091 78 C 6 s Ryd( 3s) 0.00077 1.10459 79 C 6 s Ryd( 4s) 0.00006 4.34409 80 C 6 px Val( 2p) 1.06503 0.00388 81 C 6 px Ryd( 3p) 0.00285 0.91891 82 C 6 py Val( 2p) 1.03269 -0.01523 83 C 6 py Ryd( 3p) 0.00374 1.05591 84 C 6 pz Val( 2p) 0.92732 -0.08750 85 C 6 pz Ryd( 3p) 0.00333 0.73903 86 C 6 dxy Ryd( 3d) 0.00084 2.37701 87 C 6 dxz Ryd( 3d) 0.00079 2.03103 88 C 6 dyz Ryd( 3d) 0.00043 1.94758 89 C 6 dx2y2 Ryd( 3d) 0.00083 2.38685 90 C 6 dz2 Ryd( 3d) 0.00047 2.19776 91 C 7 s Cor( 1s) 2.00000 -10.17781 92 C 7 s Val( 2s) 0.96268 -0.07116 93 C 7 s Ryd( 3s) 0.00091 1.19290 94 C 7 s Ryd( 4s) 0.00005 4.09258 95 C 7 px Val( 2p) 1.15667 -0.01524 96 C 7 px Ryd( 3p) 0.00433 0.96584 97 C 7 py Val( 2p) 1.11144 -0.00950 98 C 7 py Ryd( 3p) 0.00432 0.96910 99 C 7 pz Val( 2p) 1.03546 -0.08914 100 C 7 pz Ryd( 3p) 0.00100 0.67659 101 C 7 dxy Ryd( 3d) 0.00099 2.38965 102 C 7 dxz Ryd( 3d) 0.00072 1.97239 103 C 7 dyz Ryd( 3d) 0.00038 1.92278 104 C 7 dx2y2 Ryd( 3d) 0.00085 2.35922 105 C 7 dz2 Ryd( 3d) 0.00064 2.17355 106 C 8 s Cor( 1s) 2.00000 -10.20526 107 C 8 s Val( 2s) 0.96967 -0.09543 108 C 8 s Ryd( 3s) 0.00095 1.18180 109 C 8 s Ryd( 4s) 0.00005 4.05662 110 C 8 px Val( 2p) 1.13105 -0.02676 111 C 8 px Ryd( 3p) 0.00427 0.95581 112 C 8 py Val( 2p) 1.10384 -0.01523 113 C 8 py Ryd( 3p) 0.00445 0.94453 114 C 8 pz Val( 2p) 0.93344 -0.09878 115 C 8 pz Ryd( 3p) 0.00068 0.66777 116 C 8 dxy Ryd( 3d) 0.00109 2.39109 117 C 8 dxz Ryd( 3d) 0.00073 1.95218 118 C 8 dyz Ryd( 3d) 0.00056 1.93005 119 C 8 dx2y2 Ryd( 3d) 0.00073 2.34289 120 C 8 dz2 Ryd( 3d) 0.00057 2.14267 121 C 9 s Cor( 1s) 2.00000 -10.18537 122 C 9 s Val( 2s) 0.99392 -0.10802 123 C 9 s Ryd( 3s) 0.00110 1.06557 124 C 9 s Ryd( 4s) 0.00009 4.19777 125 C 9 px Val( 2p) 1.08109 -0.00695 126 C 9 px Ryd( 3p) 0.00298 0.79141 127 C 9 py Val( 2p) 1.18028 -0.04787 128 C 9 py Ryd( 3p) 0.00471 1.10646 129 C 9 pz Val( 2p) 1.07332 -0.10053 130 C 9 pz Ryd( 3p) 0.00153 0.66072 131 C 9 dxy Ryd( 3d) 0.00080 2.31208 132 C 9 dxz Ryd( 3d) 0.00043 2.04984 133 C 9 dyz Ryd( 3d) 0.00032 1.85971 134 C 9 dx2y2 Ryd( 3d) 0.00107 2.35543 135 C 9 dz2 Ryd( 3d) 0.00058 2.14325 136 C 10 s Cor( 1s) 2.00000 -10.26287 137 C 10 s Val( 2s) 0.85812 -0.09672 138 C 10 s Ryd( 3s) 0.00397 1.26698 139 C 10 s Ryd( 4s) 0.00020 3.75888 140 C 10 px Val( 2p) 0.99641 -0.01270 141 C 10 px Ryd( 3p) 0.00414 0.86611 142 C 10 py Val( 2p) 0.80204 0.05579 143 C 10 py Ryd( 3p) 0.01727 0.83427 144 C 10 pz Val( 2p) 0.77563 -0.08680 145 C 10 pz Ryd( 3p) 0.00219 0.64277 146 C 10 dxy Ryd( 3d) 0.00322 2.47983 147 C 10 dxz Ryd( 3d) 0.00053 1.97681 148 C 10 dyz Ryd( 3d) 0.00180 2.16799 149 C 10 dx2y2 Ryd( 3d) 0.00146 2.36821 150 C 10 dz2 Ryd( 3d) 0.00060 2.19193 151 C 11 s Cor( 1s) 1.99999 -10.17932 152 C 11 s Val( 2s) 1.13899 -0.19921 153 C 11 s Ryd( 3s) 0.00028 1.36769 154 C 11 s Ryd( 4s) 0.00002 4.17097 155 C 11 px Val( 2p) 1.16437 -0.07641 156 C 11 px Ryd( 3p) 0.00140 0.61530 157 C 11 py Val( 2p) 1.21305 -0.08062 158 C 11 py Ryd( 3p) 0.00165 0.62822 159 C 11 pz Val( 2p) 1.23965 -0.08952 160 C 11 pz Ryd( 3p) 0.00029 0.64077 161 C 11 dxy Ryd( 3d) 0.00110 2.21136 162 C 11 dxz Ryd( 3d) 0.00039 1.86079 163 C 11 dyz Ryd( 3d) 0.00130 2.14258 164 C 11 dx2y2 Ryd( 3d) 0.00053 1.99559 165 C 11 dz2 Ryd( 3d) 0.00080 2.04534 166 H 12 s Val( 1s) 0.74407 0.11569 167 H 12 s Ryd( 2s) 0.00159 0.65607 168 H 13 s Val( 1s) 0.75294 0.08904 169 H 13 s Ryd( 2s) 0.00076 0.66118 170 H 14 s Val( 1s) 0.75308 0.08896 171 H 14 s Ryd( 2s) 0.00077 0.66134 172 O 15 s Cor( 1s) 2.00000 -19.12044 173 O 15 s Val( 2s) 1.70046 -0.64840 174 O 15 s Ryd( 3s) 0.00051 1.95054 175 O 15 s Ryd( 4s) 0.00004 3.62057 176 O 15 px Val( 2p) 1.85873 -0.23655 177 O 15 px Ryd( 3p) 0.00261 1.24695 178 O 15 py Val( 2p) 1.58496 -0.25918 179 O 15 py Ryd( 3p) 0.00028 1.30746 180 O 15 pz Val( 2p) 1.40711 -0.22533 181 O 15 pz Ryd( 3p) 0.00063 1.05152 182 O 15 dxy Ryd( 3d) 0.00296 2.15973 183 O 15 dxz Ryd( 3d) 0.00017 1.85971 184 O 15 dyz Ryd( 3d) 0.00353 2.08971 185 O 15 dx2y2 Ryd( 3d) 0.00363 2.41675 186 O 15 dz2 Ryd( 3d) 0.00124 2.04692 187 H 16 s Val( 1s) 0.77015 0.09826 188 H 16 s Ryd( 2s) 0.00098 0.61322 189 H 17 s Val( 1s) 0.77326 0.09486 190 H 17 s Ryd( 2s) 0.00124 0.67529 191 H 18 s Val( 1s) 0.73331 0.14653 192 H 18 s Ryd( 2s) 0.00210 0.72755 193 C 19 s Cor( 1s) 1.99999 -10.18433 194 C 19 s Val( 2s) 1.10461 -0.18470 195 C 19 s Ryd( 3s) 0.00019 1.29444 196 C 19 s Ryd( 4s) 0.00003 4.26370 197 C 19 px Val( 2p) 1.25014 -0.08722 198 C 19 px Ryd( 3p) 0.00265 0.67992 199 C 19 py Val( 2p) 1.09929 -0.05893 200 C 19 py Ryd( 3p) 0.00091 0.55259 201 C 19 pz Val( 2p) 1.23712 -0.08903 202 C 19 pz Ryd( 3p) 0.00032 0.64348 203 C 19 dxy Ryd( 3d) 0.00071 2.10427 204 C 19 dxz Ryd( 3d) 0.00130 2.10640 205 C 19 dyz Ryd( 3d) 0.00067 1.94466 206 C 19 dx2y2 Ryd( 3d) 0.00082 2.14019 207 C 19 dz2 Ryd( 3d) 0.00073 2.02879 208 H 20 s Val( 1s) 0.75244 0.10843 209 H 20 s Ryd( 2s) 0.00077 0.67843 210 H 21 s Val( 1s) 0.75917 0.09013 211 H 21 s Ryd( 2s) 0.00102 0.70158 212 H 22 s Val( 1s) 0.75530 0.09029 213 H 22 s Ryd( 2s) 0.00115 0.67213 214 H 23 s Val( 1s) 0.75255 0.09989 215 H 23 s Ryd( 2s) 0.00174 0.67699 216 H 24 s Val( 1s) 0.76006 0.09951 217 H 24 s Ryd( 2s) 0.00133 0.73471 218 H 25 s Val( 1s) 0.75266 0.10207 219 H 25 s Ryd( 2s) 0.00160 0.68252 220 H 26 s Val( 1s) 0.76770 0.10353 221 H 26 s Ryd( 2s) 0.00118 0.77294 222 H 27 s Val( 1s) 0.78092 0.10000 223 H 27 s Ryd( 2s) 0.00147 0.64712 224 C 28 s Cor( 1s) 1.99999 -10.18206 225 C 28 s Val( 2s) 1.10135 -0.17955 226 C 28 s Ryd( 3s) 0.00021 1.29792 227 C 28 s Ryd( 4s) 0.00002 4.26017 228 C 28 px Val( 2p) 1.22694 -0.08133 229 C 28 px Ryd( 3p) 0.00199 0.66444 230 C 28 py Val( 2p) 1.14945 -0.06304 231 C 28 py Ryd( 3p) 0.00100 0.59686 232 C 28 pz Val( 2p) 1.21408 -0.08015 233 C 28 pz Ryd( 3p) 0.00038 0.62976 234 C 28 dxy Ryd( 3d) 0.00122 2.20778 235 C 28 dxz Ryd( 3d) 0.00137 2.15728 236 C 28 dyz Ryd( 3d) 0.00083 2.08585 237 C 28 dx2y2 Ryd( 3d) 0.00028 1.94421 238 C 28 dz2 Ryd( 3d) 0.00048 1.91071 239 H 29 s Val( 1s) 0.76499 0.10490 240 H 29 s Ryd( 2s) 0.00067 0.72238 241 H 30 s Val( 1s) 0.75877 0.09291 242 H 30 s Ryd( 2s) 0.00121 0.66942 243 H 31 s Val( 1s) 0.75969 0.09205 244 H 31 s Ryd( 2s) 0.00117 0.66953 245 H 32 s Val( 1s) 0.76275 0.10281 246 H 32 s Ryd( 2s) 0.00084 0.67395 247 H 33 s Val( 1s) 0.76278 0.09316 248 H 33 s Ryd( 2s) 0.00125 0.67037 249 H 34 s Val( 1s) 0.76235 0.09359 250 H 34 s Ryd( 2s) 0.00127 0.67023 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69206 1.99999 4.68408 0.00798 6.69206 C 2 -0.00920 2.00000 3.99676 0.01245 6.00920 C 3 -0.23142 2.00000 4.21777 0.01365 6.23142 C 4 -0.46775 1.99999 4.45585 0.01190 6.46775 C 5 -0.48330 1.99999 4.47113 0.01217 6.48330 C 6 0.05882 2.00000 3.92708 0.01411 5.94118 C 7 -0.28044 2.00000 4.26624 0.01420 6.28044 C 8 -0.15206 2.00000 4.13799 0.01407 6.15206 C 9 -0.34221 2.00000 4.32861 0.01360 6.34221 C 10 0.53243 2.00000 3.43219 0.03538 5.46757 C 11 -0.76384 1.99999 4.75606 0.00779 6.76384 H 12 0.25434 0.00000 0.74407 0.00159 0.74566 H 13 0.24630 0.00000 0.75294 0.00076 0.75370 H 14 0.24615 0.00000 0.75308 0.00077 0.75385 O 15 -0.56684 2.00000 6.55125 0.01560 8.56684 H 16 0.22888 0.00000 0.77015 0.00098 0.77112 H 17 0.22550 0.00000 0.77326 0.00124 0.77450 H 18 0.26460 0.00000 0.73331 0.00210 0.73540 C 19 -0.69949 1.99999 4.69117 0.00833 6.69949 H 20 0.24679 0.00000 0.75244 0.00077 0.75321 H 21 0.23980 0.00000 0.75917 0.00102 0.76020 H 22 0.24356 0.00000 0.75530 0.00115 0.75644 H 23 0.24571 0.00000 0.75255 0.00174 0.75429 H 24 0.23860 0.00000 0.76006 0.00133 0.76140 H 25 0.24575 0.00000 0.75266 0.00160 0.75425 H 26 0.23112 0.00000 0.76770 0.00118 0.76888 H 27 0.21761 0.00000 0.78092 0.00147 0.78239 C 28 -0.69960 1.99999 4.69183 0.00778 6.69960 H 29 0.23434 0.00000 0.76499 0.00067 0.76566 H 30 0.24002 0.00000 0.75877 0.00121 0.75998 H 31 0.23914 0.00000 0.75969 0.00117 0.76086 H 32 0.23641 0.00000 0.76275 0.00084 0.76359 H 33 0.23597 0.00000 0.76278 0.00125 0.76403 H 34 0.23638 0.00000 0.76235 0.00127 0.76362 ==================================================================== * Total * 0.00000 27.99994 77.78696 0.21310 106.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 77.78696 ( 99.7269% of 78) Natural Minimal Basis 105.78690 ( 99.7990% of 106) Natural Rydberg Basis 0.21310 ( 0.2010% of 106) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58) C 2 [core]2s( 0.90)2p( 3.10)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 6 [core]2s( 0.90)2p( 3.03)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.17)3p( 0.01) C 9 [core]2s( 0.99)2p( 3.33)3p( 0.01) C 10 [core]2s( 0.86)2p( 2.57)3p( 0.02)3d( 0.01) C 11 [core]2s( 1.14)2p( 3.62) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.75) O 15 [core]2s( 1.70)2p( 4.85)3d( 0.01) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.73) C 19 [core]2s( 1.10)2p( 3.59) H 20 1s( 0.75) H 21 1s( 0.76) H 22 1s( 0.76) H 23 1s( 0.75) H 24 1s( 0.76) H 25 1s( 0.75) H 26 1s( 0.77) H 27 1s( 0.78) C 28 [core]2s( 1.10)2p( 3.59) H 29 1s( 0.76) H 30 1s( 0.76) H 31 1s( 0.76) H 32 1s( 0.76) H 33 1s( 0.76) H 34 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 1.90 103.25591 2.74409 14 35 0 4 3 3 2 2 1.89 103.25846 2.74154 14 35 0 4 2 3 3 2 1.83 104.83206 1.16794 14 37 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 76.83212 ( 98.503% of 78) ================== ============================= Total Lewis 104.83206 ( 98.898% of 106) ----------------------------------------------------- Valence non-Lewis 1.02383 ( 0.966% of 106) Rydberg non-Lewis 0.14412 ( 0.136% of 106) ================== ============================= Total non-Lewis 1.16794 ( 1.102% of 106) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) 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. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) 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 9. (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 10. (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 11. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 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 13. (1.99999) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 28 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.97604) LP ( 1) O 15 s( 58.04%)p 0.72( 41.92%)d 0.00( 0.05%) 0.0000 0.7618 0.0074 0.0007 -0.0638 -0.0005 0.6295 -0.0004 0.1370 0.0000 0.0035 0.0015 -0.0079 0.0165 0.0104 16. (1.89010) LP ( 2) O 15 s( 0.07%)p99.99( 99.77%)d 2.44( 0.16%) 0.0000 0.0250 0.0059 0.0003 0.9691 0.0124 0.1144 0.0015 -0.2129 -0.0028 -0.0375 -0.0090 0.0074 0.0079 0.0026 17. (1.98118) BD ( 1) C 1- C 2 ( 49.85%) 0.7060* C 1 s( 29.32%)p 2.41( 70.62%)d 0.00( 0.06%) 0.0000 0.5414 -0.0072 -0.0032 -0.5895 -0.0036 0.5361 0.0016 0.2671 0.0007 -0.0187 -0.0093 0.0084 0.0013 -0.0080 ( 50.15%) 0.7082* C 2 s( 30.40%)p 2.29( 69.55%)d 0.00( 0.05%) 0.0000 0.5514 0.0041 0.0012 0.5778 -0.0040 -0.5378 0.0017 -0.2690 0.0005 -0.0154 -0.0075 0.0102 0.0020 -0.0098 18. (1.99061) BD ( 1) C 1- H 32 ( 61.85%) 0.7864* C 1 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0000 0.4922 0.0001 0.0009 -0.3548 0.0156 -0.6981 -0.0010 -0.3788 0.0000 0.0165 0.0090 0.0173 -0.0109 -0.0067 ( 38.15%) 0.6177* H 32 s(100.00%) 1.0000 0.0007 19. (1.98194) BD ( 1) C 1- H 33 ( 61.84%) 0.7864* C 1 s( 23.21%)p 3.31( 76.71%)d 0.00( 0.08%) 0.0000 0.4817 0.0028 0.0010 0.5294 0.0038 0.3857 -0.0136 -0.5812 -0.0059 0.0138 -0.0197 -0.0156 0.0034 0.0031 ( 38.16%) 0.6177* H 33 s(100.00%) 1.0000 0.0021 20. (1.98197) BD ( 1) C 1- H 34 ( 61.87%) 0.7866* C 1 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 0.4819 0.0029 0.0010 0.4951 0.0037 -0.2746 -0.0126 0.6680 -0.0078 -0.0084 0.0218 -0.0106 0.0063 0.0122 ( 38.13%) 0.6175* H 34 s(100.00%) 1.0000 0.0021 21. (1.98261) BD ( 1) C 2- C 3 ( 50.56%) 0.7111* C 2 s( 38.74%)p 1.58( 61.21%)d 0.00( 0.05%) 0.0000 0.6223 -0.0086 -0.0020 -0.7640 -0.0153 -0.1287 -0.0075 -0.1076 -0.0027 0.0066 0.0050 0.0023 0.0182 -0.0119 ( 49.44%) 0.7031* C 3 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 0.6309 -0.0161 -0.0025 0.7466 0.0225 0.1847 -0.0029 0.0949 -0.0019 0.0098 0.0054 0.0033 0.0188 -0.0134 22. (1.94143) BD ( 2) C 2- C 3 ( 48.60%) 0.6972* C 2 s( 0.01%)p99.99( 99.92%)d 7.24( 0.07%) 0.0000 0.0101 -0.0012 -0.0001 -0.0367 -0.0005 -0.4699 0.0090 0.8812 -0.0175 0.0125 -0.0232 -0.0032 -0.0016 -0.0059 ( 51.40%) 0.7169* C 3 s( 0.02%)p99.99( 99.91%)d 2.95( 0.07%) 0.0000 0.0142 -0.0052 0.0006 -0.0090 -0.0029 -0.4662 0.0109 0.8839 -0.0179 -0.0114 0.0222 0.0039 0.0024 0.0055 23. (1.98260) BD ( 1) C 2- C 28 ( 50.00%) 0.7071* C 2 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) 0.0000 0.5548 0.0049 0.0009 0.2838 -0.0004 0.6875 -0.0005 0.3721 -0.0002 0.0105 0.0059 0.0154 -0.0085 -0.0067 ( 50.00%) 0.7071* C 28 s( 29.16%)p 2.43( 70.79%)d 0.00( 0.06%) 0.0000 0.5399 -0.0076 -0.0030 -0.3213 -0.0026 -0.6835 -0.0021 -0.3707 -0.0015 0.0127 0.0068 0.0147 -0.0112 -0.0045 24. (1.98012) BD ( 1) C 3- C 4 ( 49.29%) 0.7021* C 3 s( 33.23%)p 2.01( 66.72%)d 0.00( 0.05%) 0.0000 0.5764 -0.0023 -0.0002 -0.6311 -0.0118 0.4647 -0.0104 0.2296 0.0046 -0.0164 -0.0071 0.0086 0.0052 -0.0109 ( 50.71%) 0.7121* C 4 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.06%) 0.0000 0.5298 -0.0129 -0.0010 0.6776 0.0018 -0.4576 -0.0116 -0.2233 0.0072 -0.0174 -0.0093 0.0063 0.0069 -0.0086 25. (1.97675) BD ( 1) C 3- H 27 ( 60.99%) 0.7810* C 3 s( 26.89%)p 2.72( 73.02%)d 0.00( 0.09%) 0.0000 0.5183 0.0162 0.0025 -0.2071 -0.0002 -0.7290 0.0046 -0.3948 0.0055 0.0092 0.0053 0.0218 -0.0156 -0.0068 ( 39.01%) 0.6246* H 27 s(100.00%) 1.0000 0.0028 26. (1.96291) BD ( 1) C 4- C 5 ( 49.55%) 0.7039* C 4 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0000 0.5104 -0.0074 -0.0014 -0.4498 0.0001 0.2590 0.0043 -0.6852 -0.0040 -0.0056 0.0153 -0.0082 0.0035 0.0110 ( 50.45%) 0.7103* C 5 s( 26.29%)p 2.80( 73.67%)d 0.00( 0.04%) 0.0000 0.5127 -0.0073 -0.0019 0.4479 0.0054 -0.2509 -0.0060 0.6878 0.0045 -0.0050 0.0145 -0.0076 0.0030 0.0113 27. (1.97358) BD ( 1) C 4- H 25 ( 62.36%) 0.7897* C 4 s( 22.47%)p 3.45( 77.44%)d 0.00( 0.09%) 0.0000 0.4739 0.0097 0.0010 -0.5255 0.0116 -0.4819 0.0107 0.5154 0.0120 0.0169 -0.0174 -0.0164 0.0009 -0.0007 ( 37.64%) 0.6136* H 25 s(100.00%) 1.0000 0.0029 28. (1.98126) BD ( 1) C 4- H 26 ( 61.71%) 0.7856* C 4 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 0.4837 0.0069 0.0011 0.2470 -0.0091 0.7001 -0.0115 0.4622 0.0103 0.0110 0.0076 0.0214 -0.0139 -0.0030 ( 38.29%) 0.6188* H 26 s(100.00%) 1.0000 0.0021 29. (1.97775) BD ( 1) C 5- C 6 ( 50.05%) 0.7075* C 5 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) 0.0000 0.5280 -0.0092 -0.0017 -0.6798 -0.0041 0.4593 0.0051 0.2171 -0.0145 -0.0186 -0.0091 0.0061 0.0073 -0.0093 ( 49.95%) 0.7068* C 6 s( 31.37%)p 2.19( 68.58%)d 0.00( 0.05%) 0.0000 0.5600 0.0088 0.0012 0.6460 -0.0069 -0.4707 0.0060 -0.2164 -0.0081 -0.0155 -0.0078 0.0056 0.0057 -0.0115 30. (1.97759) BD ( 1) C 5- H 23 ( 62.39%) 0.7898* C 5 s( 22.66%)p 3.41( 77.25%)d 0.00( 0.08%) 0.0000 0.4760 0.0072 0.0016 0.5235 -0.0071 0.4748 -0.0163 -0.5222 -0.0117 0.0161 -0.0173 -0.0170 0.0007 -0.0002 ( 37.61%) 0.6133* H 23 s(100.00%) 1.0000 0.0030 31. (1.97980) BD ( 1) C 5- H 24 ( 62.03%) 0.7876* C 5 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0053 0.0015 -0.2487 0.0113 -0.7065 0.0135 -0.4540 -0.0146 0.0113 0.0079 0.0209 -0.0140 -0.0036 ( 37.97%) 0.6162* H 24 s(100.00%) 1.0000 0.0021 32. (1.98178) BD ( 1) C 6- C 7 ( 50.32%) 0.7094* C 6 s( 37.91%)p 1.64( 62.03%)d 0.00( 0.06%) 0.0000 0.6156 -0.0102 -0.0025 -0.7216 -0.0193 -0.3008 0.0014 0.0937 0.0040 0.0136 -0.0054 -0.0018 0.0136 -0.0122 ( 49.68%) 0.7048* C 7 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.07%) 0.0000 0.6184 -0.0129 -0.0009 0.7299 0.0082 0.2642 0.0182 -0.1177 0.0009 0.0116 -0.0072 -0.0010 0.0172 -0.0141 33. (1.83006) BD ( 2) C 6- C 7 ( 46.99%) 0.6855* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0011 0.0046 0.0003 0.1969 -0.0085 -0.1738 0.0055 0.9643 -0.0188 0.0020 -0.0230 -0.0100 -0.0068 0.0058 ( 53.01%) 0.7280* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0036 0.0009 -0.0003 0.2135 -0.0035 -0.1696 0.0018 0.9617 -0.0104 -0.0041 0.0216 0.0009 0.0050 -0.0086 34. (1.98289) BD ( 1) C 6- C 19 ( 50.28%) 0.7091* C 6 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) 0.0000 0.5536 0.0007 0.0013 0.1496 -0.0043 0.8106 0.0018 0.1161 -0.0008 0.0062 0.0000 0.0061 -0.0160 -0.0124 ( 49.72%) 0.7051* C 19 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) 0.0000 0.5397 -0.0083 -0.0026 -0.1570 -0.0031 -0.8193 -0.0042 -0.1103 -0.0005 0.0071 0.0012 0.0054 -0.0201 -0.0113 35. (1.97955) BD ( 1) C 7- C 8 ( 49.58%) 0.7042* C 7 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) 0.0000 0.5724 -0.0103 0.0007 -0.2155 -0.0127 -0.7851 -0.0079 -0.0928 0.0009 0.0085 -0.0001 0.0059 -0.0184 -0.0143 ( 50.42%) 0.7100* C 8 s( 34.50%)p 1.90( 65.44%)d 0.00( 0.06%) 0.0000 0.5874 -0.0038 -0.0014 0.2129 0.0039 0.7750 0.0050 0.0918 -0.0002 0.0094 -0.0001 0.0052 -0.0165 -0.0131 36. (1.97540) BD ( 1) C 7- H 18 ( 63.56%) 0.7973* C 7 s( 28.96%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 0.5378 0.0188 0.0003 -0.6113 0.0058 0.5328 -0.0125 0.2276 -0.0032 -0.0198 -0.0101 0.0088 0.0026 -0.0133 ( 36.44%) 0.6036* H 18 s(100.00%) 1.0000 0.0051 37. (1.98485) BD ( 1) C 8- C 9 ( 50.31%) 0.7093* C 8 s( 38.37%)p 1.60( 61.56%)d 0.00( 0.06%) 0.0000 0.6193 -0.0162 0.0000 -0.7205 -0.0102 -0.2855 -0.0249 0.1194 -0.0018 0.0131 -0.0072 -0.0013 0.0147 -0.0135 ( 49.69%) 0.7049* C 9 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 0.6227 -0.0193 -0.0016 0.6972 0.0313 0.3334 -0.0091 -0.1134 -0.0095 0.0162 -0.0060 -0.0016 0.0118 -0.0136 38. (1.83646) BD ( 2) C 8- C 9 ( 45.24%) 0.6726* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0033 0.0003 -0.0001 0.2323 -0.0022 -0.1796 0.0019 0.9555 -0.0088 0.0025 -0.0215 -0.0072 -0.0068 0.0075 ( 54.76%) 0.7400* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0024 -0.0001 0.0000 0.2386 -0.0034 -0.1790 0.0027 0.9542 -0.0143 0.0004 0.0131 0.0118 0.0056 -0.0020 39. (1.97898) BD ( 1) C 8- H 17 ( 61.39%) 0.7835* C 8 s( 27.09%)p 2.69( 72.83%)d 0.00( 0.09%) 0.0000 0.5202 0.0177 0.0013 0.6163 -0.0147 -0.5336 0.0044 -0.2519 0.0040 -0.0216 -0.0109 0.0099 0.0015 -0.0131 ( 38.61%) 0.6214* H 17 s(100.00%) 1.0000 0.0019 40. (1.98538) BD ( 1) C 9- C 10 ( 51.38%) 0.7168* C 9 s( 32.75%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0000 0.5723 0.0017 -0.0020 -0.6672 -0.0083 0.4097 -0.0053 0.2423 0.0012 -0.0168 -0.0106 0.0068 0.0080 -0.0106 ( 48.62%) 0.6973* C 10 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 0.5954 0.0128 -0.0016 0.6891 -0.0030 -0.3398 0.0027 -0.2332 0.0013 -0.0186 -0.0097 0.0057 0.0096 -0.0069 41. (1.97997) BD ( 1) C 9- H 16 ( 61.47%) 0.7840* C 9 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.08%) 0.0000 0.5326 0.0118 0.0039 -0.1004 0.0047 -0.8294 0.0063 -0.1318 0.0000 0.0052 -0.0006 0.0082 -0.0217 -0.0153 ( 38.53%) 0.6207* H 16 s(100.00%) 1.0000 0.0016 42. (1.99117) BD ( 1) C 10- C 11 ( 48.46%) 0.6961* C 10 s( 33.53%)p 1.98( 66.41%)d 0.00( 0.06%) 0.0000 0.5788 0.0158 -0.0005 -0.6852 -0.0013 -0.4326 0.0228 0.0833 0.0047 0.0206 -0.0016 -0.0028 0.0057 -0.0100 ( 51.54%) 0.7179* C 11 s( 27.43%)p 2.64( 72.51%)d 0.00( 0.06%) 0.0000 0.5237 -0.0036 -0.0028 0.6999 -0.0018 0.4786 0.0085 -0.0781 0.0021 0.0200 -0.0032 -0.0031 0.0097 -0.0110 43. (1.99632) BD ( 1) C 10- O 15 ( 34.10%) 0.5840* C 10 s( 30.87%)p 2.23( 68.96%)d 0.01( 0.17%) 0.0000 0.5540 -0.0430 0.0051 -0.0237 -0.0064 0.8115 0.0686 0.1600 0.0149 -0.0022 0.0015 0.0127 -0.0358 -0.0148 ( 65.90%) 0.8118* O 15 s( 41.88%)p 1.38( 57.82%)d 0.01( 0.30%) 0.0000 0.6470 -0.0136 -0.0013 0.0373 0.0005 -0.7435 0.0106 -0.1544 0.0020 -0.0052 0.0003 0.0183 -0.0465 -0.0217 44. (1.97271) BD ( 2) C 10- O 15 ( 32.96%) 0.5741* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0011 -0.0001 0.0000 0.2320 -0.0075 -0.1821 0.0063 0.9538 -0.0313 0.0107 0.0018 0.0422 0.0083 0.0147 ( 67.04%) 0.8188* O 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0011 -0.0001 0.0000 0.2314 -0.0031 -0.1855 0.0023 0.9536 -0.0123 -0.0122 0.0001 -0.0460 -0.0088 -0.0171 45. (1.99071) BD ( 1) C 11- H 12 ( 62.76%) 0.7922* C 11 s( 24.99%)p 3.00( 74.93%)d 0.00( 0.08%) 0.0000 0.4999 -0.0009 0.0006 -0.6728 -0.0018 0.4797 -0.0117 0.2576 -0.0018 -0.0208 -0.0108 0.0086 0.0048 -0.0107 ( 37.24%) 0.6103* H 12 s(100.00%) 1.0000 0.0012 46. (1.97575) BD ( 1) C 11- H 13 ( 62.07%) 0.7879* C 11 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 0.4876 0.0007 0.0010 -0.1958 -0.0147 -0.3716 -0.0024 -0.7647 0.0029 0.0046 0.0063 0.0186 -0.0047 0.0202 ( 37.93%) 0.6158* H 13 s(100.00%) 1.0000 0.0007 47. (1.97581) BD ( 1) C 11- H 14 ( 62.07%) 0.7878* C 11 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 0.4876 0.0007 0.0010 0.1340 -0.0146 -0.6337 -0.0024 0.5845 0.0033 -0.0071 0.0085 -0.0236 -0.0121 0.0034 ( 37.93%) 0.6159* H 14 s(100.00%) 1.0000 0.0007 48. (1.99044) BD ( 1) C 19- H 20 ( 62.36%) 0.7897* C 19 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 0.4949 0.0005 0.0008 -0.7068 0.0131 0.4244 0.0093 0.2727 -0.0009 -0.0185 -0.0129 0.0074 0.0112 -0.0105 ( 37.64%) 0.6135* H 20 s(100.00%) 1.0000 0.0007 49. (1.97798) BD ( 1) C 19- H 21 ( 61.92%) 0.7869* C 19 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 0.4821 0.0030 0.0008 0.6350 -0.0060 0.1159 0.0160 0.5913 0.0034 0.0037 0.0252 0.0024 0.0131 0.0040 ( 38.08%) 0.6171* H 21 s(100.00%) 1.0000 0.0016 50. (1.97627) BD ( 1) C 19- H 22 ( 62.10%) 0.7880* C 19 s( 23.10%)p 3.32( 76.81%)d 0.00( 0.08%) 0.0000 0.4807 0.0033 0.0007 0.2668 -0.0051 0.3662 0.0143 -0.7501 0.0048 0.0070 -0.0142 -0.0156 -0.0012 0.0187 ( 37.90%) 0.6156* H 22 s(100.00%) 1.0000 0.0019 51. (1.98967) BD ( 1) C 28- H 29 ( 61.76%) 0.7859* C 28 s( 24.54%)p 3.07( 75.38%)d 0.00( 0.08%) 0.0000 0.4954 -0.0008 0.0009 -0.6248 0.0139 0.5440 0.0064 0.2593 0.0039 -0.0219 -0.0104 0.0095 0.0034 -0.0109 ( 38.24%) 0.6184* H 29 s(100.00%) 1.0000 0.0005 52. (1.98078) BD ( 1) C 28- H 30 ( 62.01%) 0.7875* C 28 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0034 0.0009 0.4765 -0.0021 -0.2241 0.0135 0.7001 0.0059 -0.0077 0.0220 -0.0113 0.0051 0.0117 ( 37.99%) 0.6163* H 30 s(100.00%) 1.0000 0.0020 53. (1.98097) BD ( 1) C 28- H 31 ( 61.96%) 0.7872* C 28 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 0.4810 0.0034 0.0009 0.5273 -0.0021 0.4308 0.0126 -0.5514 0.0077 0.0145 -0.0198 -0.0143 0.0040 0.0040 ( 38.04%) 0.6167* H 31 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 54. (0.01580) BD*( 1) C 1- C 2 ( 50.15%) 0.7082* C 1 s( 29.32%)p 2.41( 70.62%)d 0.00( 0.06%) 0.0000 -0.5414 0.0072 0.0032 0.5895 0.0036 -0.5361 -0.0016 -0.2671 -0.0007 0.0187 0.0093 -0.0084 -0.0013 0.0080 ( 49.85%) -0.7060* C 2 s( 30.40%)p 2.29( 69.55%)d 0.00( 0.05%) 0.0000 -0.5514 -0.0041 -0.0012 -0.5778 0.0040 0.5378 -0.0017 0.2690 -0.0005 0.0154 0.0075 -0.0102 -0.0020 0.0098 55. (0.00528) BD*( 1) C 1- H 32 ( 38.15%) 0.6177* C 1 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0000 -0.4922 -0.0001 -0.0009 0.3548 -0.0156 0.6981 0.0010 0.3788 0.0000 -0.0165 -0.0090 -0.0173 0.0109 0.0067 ( 61.85%) -0.7864* H 32 s(100.00%) -1.0000 -0.0007 56. (0.01057) BD*( 1) C 1- H 33 ( 38.16%) 0.6177* C 1 s( 23.21%)p 3.31( 76.71%)d 0.00( 0.08%) 0.0000 -0.4817 -0.0028 -0.0010 -0.5294 -0.0038 -0.3857 0.0136 0.5812 0.0059 -0.0138 0.0197 0.0156 -0.0034 -0.0031 ( 61.84%) -0.7864* H 33 s(100.00%) -1.0000 -0.0021 57. (0.01059) BD*( 1) C 1- H 34 ( 38.13%) 0.6175* C 1 s( 23.22%)p 3.30( 76.69%)d 0.00( 0.08%) 0.0000 -0.4819 -0.0029 -0.0010 -0.4951 -0.0037 0.2746 0.0126 -0.6680 0.0078 0.0084 -0.0218 0.0106 -0.0063 -0.0122 ( 61.87%) -0.7866* H 34 s(100.00%) -1.0000 -0.0021 58. (0.01835) BD*( 1) C 2- C 3 ( 49.44%) 0.7031* C 2 s( 38.74%)p 1.58( 61.21%)d 0.00( 0.05%) 0.0000 -0.6223 0.0086 0.0020 0.7640 0.0153 0.1287 0.0075 0.1076 0.0027 -0.0066 -0.0050 -0.0023 -0.0182 0.0119 ( 50.56%) -0.7111* C 3 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 -0.6309 0.0161 0.0025 -0.7466 -0.0225 -0.1847 0.0029 -0.0949 0.0019 -0.0098 -0.0054 -0.0033 -0.0188 0.0134 59. (0.08003) BD*( 2) C 2- C 3 ( 51.40%) 0.7169* C 2 s( 0.01%)p99.99( 99.92%)d 7.24( 0.07%) 0.0000 -0.0101 0.0012 0.0001 0.0367 0.0005 0.4699 -0.0090 -0.8812 0.0175 -0.0125 0.0232 0.0032 0.0016 0.0059 ( 48.60%) -0.6972* C 3 s( 0.02%)p99.99( 99.91%)d 2.95( 0.07%) 0.0000 -0.0142 0.0052 -0.0006 0.0090 0.0029 0.4662 -0.0109 -0.8839 0.0179 0.0114 -0.0222 -0.0039 -0.0024 -0.0055 60. (0.02026) BD*( 1) C 2- C 28 ( 50.00%) 0.7071* C 2 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) 0.0000 0.5548 0.0049 0.0009 0.2838 -0.0004 0.6875 -0.0005 0.3721 -0.0002 0.0105 0.0059 0.0154 -0.0085 -0.0067 ( 50.00%) -0.7071* C 28 s( 29.16%)p 2.43( 70.79%)d 0.00( 0.06%) 0.0000 0.5399 -0.0076 -0.0030 -0.3213 -0.0026 -0.6835 -0.0021 -0.3707 -0.0015 0.0127 0.0068 0.0147 -0.0112 -0.0045 61. (0.01569) BD*( 1) C 3- C 4 ( 50.71%) 0.7121* C 3 s( 33.23%)p 2.01( 66.72%)d 0.00( 0.05%) 0.0000 0.5764 -0.0023 -0.0002 -0.6311 -0.0118 0.4647 -0.0104 0.2296 0.0046 -0.0164 -0.0071 0.0086 0.0052 -0.0109 ( 49.29%) -0.7021* C 4 s( 28.08%)p 2.56( 71.86%)d 0.00( 0.06%) 0.0000 0.5298 -0.0129 -0.0010 0.6776 0.0018 -0.4576 -0.0116 -0.2233 0.0072 -0.0174 -0.0093 0.0063 0.0069 -0.0086 62. (0.01612) BD*( 1) C 3- H 27 ( 39.01%) 0.6246* C 3 s( 26.89%)p 2.72( 73.02%)d 0.00( 0.09%) 0.0000 -0.5183 -0.0162 -0.0025 0.2071 0.0002 0.7290 -0.0046 0.3948 -0.0055 -0.0092 -0.0053 -0.0218 0.0156 0.0068 ( 60.99%) -0.7810* H 27 s(100.00%) -1.0000 -0.0028 63. (0.02174) BD*( 1) C 4- C 5 ( 50.45%) 0.7103* C 4 s( 26.06%)p 2.84( 73.89%)d 0.00( 0.05%) 0.0000 0.5104 -0.0074 -0.0014 -0.4498 0.0001 0.2590 0.0043 -0.6852 -0.0040 -0.0056 0.0153 -0.0082 0.0035 0.0110 ( 49.55%) -0.7039* C 5 s( 26.29%)p 2.80( 73.67%)d 0.00( 0.04%) 0.0000 0.5127 -0.0073 -0.0019 0.4479 0.0054 -0.2509 -0.0060 0.6878 0.0045 -0.0050 0.0145 -0.0076 0.0030 0.0113 64. (0.01557) BD*( 1) C 4- H 25 ( 37.64%) 0.6136* C 4 s( 22.47%)p 3.45( 77.44%)d 0.00( 0.09%) 0.0000 -0.4739 -0.0097 -0.0010 0.5255 -0.0116 0.4819 -0.0107 -0.5154 -0.0120 -0.0169 0.0174 0.0164 -0.0009 0.0007 ( 62.36%) -0.7897* H 25 s(100.00%) -1.0000 -0.0029 65. (0.01469) BD*( 1) C 4- H 26 ( 38.29%) 0.6188* C 4 s( 23.40%)p 3.27( 76.51%)d 0.00( 0.08%) 0.0000 -0.4837 -0.0069 -0.0011 -0.2470 0.0091 -0.7001 0.0115 -0.4622 -0.0103 -0.0110 -0.0076 -0.0214 0.0139 0.0030 ( 61.71%) -0.7856* H 26 s(100.00%) -1.0000 -0.0021 66. (0.02509) BD*( 1) C 5- C 6 ( 49.95%) 0.7068* C 5 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) 0.0000 -0.5280 0.0092 0.0017 0.6798 0.0041 -0.4593 -0.0051 -0.2171 0.0145 0.0186 0.0091 -0.0061 -0.0073 0.0093 ( 50.05%) -0.7075* C 6 s( 31.37%)p 2.19( 68.58%)d 0.00( 0.05%) 0.0000 -0.5600 -0.0088 -0.0012 -0.6460 0.0069 0.4707 -0.0060 0.2164 0.0081 0.0155 0.0078 -0.0056 -0.0057 0.0115 67. (0.01393) BD*( 1) C 5- H 23 ( 37.61%) 0.6133* C 5 s( 22.66%)p 3.41( 77.25%)d 0.00( 0.08%) 0.0000 -0.4760 -0.0072 -0.0016 -0.5235 0.0071 -0.4748 0.0163 0.5222 0.0117 -0.0161 0.0173 0.0170 -0.0007 0.0002 ( 62.39%) -0.7898* H 23 s(100.00%) -1.0000 -0.0030 68. (0.01346) BD*( 1) C 5- H 24 ( 37.97%) 0.6162* C 5 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0053 -0.0015 0.2487 -0.0113 0.7065 -0.0135 0.4540 0.0146 -0.0113 -0.0079 -0.0209 0.0140 0.0036 ( 62.03%) -0.7876* H 24 s(100.00%) -1.0000 -0.0021 69. (0.01828) BD*( 1) C 6- C 7 ( 49.68%) 0.7048* C 6 s( 37.91%)p 1.64( 62.03%)d 0.00( 0.06%) 0.0000 -0.6156 0.0102 0.0025 0.7216 0.0193 0.3008 -0.0014 -0.0937 -0.0040 -0.0136 0.0054 0.0018 -0.0136 0.0122 ( 50.32%) -0.7094* C 7 s( 38.25%)p 1.61( 61.68%)d 0.00( 0.07%) 0.0000 -0.6184 0.0129 0.0009 -0.7299 -0.0082 -0.2642 -0.0182 0.1177 -0.0009 -0.0116 0.0072 0.0010 -0.0172 0.0141 70. (0.11049) BD*( 2) C 6- C 7 ( 53.01%) 0.7280* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0011 0.0046 0.0003 0.1969 -0.0085 -0.1738 0.0055 0.9643 -0.0188 0.0020 -0.0230 -0.0100 -0.0068 0.0058 ( 46.99%) -0.6855* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0036 0.0009 -0.0003 0.2135 -0.0035 -0.1696 0.0018 0.9617 -0.0104 -0.0041 0.0216 0.0009 0.0050 -0.0086 71. (0.01444) BD*( 1) C 6- C 19 ( 49.72%) 0.7051* C 6 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) 0.0000 0.5536 0.0007 0.0013 0.1496 -0.0043 0.8106 0.0018 0.1161 -0.0008 0.0062 0.0000 0.0061 -0.0160 -0.0124 ( 50.28%) -0.7091* C 19 s( 29.14%)p 2.43( 70.80%)d 0.00( 0.06%) 0.0000 0.5397 -0.0083 -0.0026 -0.1570 -0.0031 -0.8193 -0.0042 -0.1103 -0.0005 0.0071 0.0012 0.0054 -0.0201 -0.0113 72. (0.01979) BD*( 1) C 7- C 8 ( 50.42%) 0.7100* C 7 s( 32.77%)p 2.05( 67.16%)d 0.00( 0.07%) 0.0000 -0.5724 0.0103 -0.0007 0.2155 0.0127 0.7851 0.0079 0.0928 -0.0009 -0.0085 0.0001 -0.0059 0.0184 0.0143 ( 49.58%) -0.7042* C 8 s( 34.50%)p 1.90( 65.44%)d 0.00( 0.06%) 0.0000 -0.5874 0.0038 0.0014 -0.2129 -0.0039 -0.7750 -0.0050 -0.0918 0.0002 -0.0094 0.0001 -0.0052 0.0165 0.0131 73. (0.02121) BD*( 1) C 7- H 18 ( 36.44%) 0.6036* C 7 s( 28.96%)p 2.45( 70.97%)d 0.00( 0.08%) 0.0000 -0.5378 -0.0188 -0.0003 0.6113 -0.0058 -0.5328 0.0125 -0.2276 0.0032 0.0198 0.0101 -0.0088 -0.0026 0.0133 ( 63.56%) -0.7973* H 18 s(100.00%) -1.0000 -0.0051 74. (0.01043) BD*( 1) C 8- C 9 ( 49.69%) 0.7049* C 8 s( 38.37%)p 1.60( 61.56%)d 0.00( 0.06%) 0.0000 -0.6193 0.0162 0.0000 0.7205 0.0102 0.2855 0.0249 -0.1194 0.0018 -0.0131 0.0072 0.0013 -0.0147 0.0135 ( 50.31%) -0.7093* C 9 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0000 -0.6227 0.0193 0.0016 -0.6972 -0.0313 -0.3334 0.0091 0.1134 0.0095 -0.0162 0.0060 0.0016 -0.0118 0.0136 75. (0.14420) BD*( 2) C 8- C 9 ( 54.76%) 0.7400* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0033 0.0003 -0.0001 0.2323 -0.0022 -0.1796 0.0019 0.9555 -0.0088 0.0025 -0.0215 -0.0072 -0.0068 0.0075 ( 45.24%) -0.6726* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0024 -0.0001 0.0000 0.2386 -0.0034 -0.1790 0.0027 0.9542 -0.0143 0.0004 0.0131 0.0118 0.0056 -0.0020 76. (0.01492) BD*( 1) C 8- H 17 ( 38.61%) 0.6214* C 8 s( 27.09%)p 2.69( 72.83%)d 0.00( 0.09%) 0.0000 -0.5202 -0.0177 -0.0013 -0.6163 0.0147 0.5336 -0.0044 0.2519 -0.0040 0.0216 0.0109 -0.0099 -0.0015 0.0131 ( 61.39%) -0.7835* H 17 s(100.00%) -1.0000 -0.0019 77. (0.05924) BD*( 1) C 9- C 10 ( 48.62%) 0.6973* C 9 s( 32.75%)p 2.05( 67.18%)d 0.00( 0.06%) 0.0000 -0.5723 -0.0017 0.0020 0.6672 0.0083 -0.4097 0.0053 -0.2423 -0.0012 0.0168 0.0106 -0.0068 -0.0080 0.0106 ( 51.38%) -0.7168* C 10 s( 35.47%)p 1.82( 64.47%)d 0.00( 0.06%) 0.0000 -0.5954 -0.0128 0.0016 -0.6891 0.0030 0.3398 -0.0027 0.2332 -0.0013 0.0186 0.0097 -0.0057 -0.0096 0.0069 78. (0.01185) BD*( 1) C 9- H 16 ( 38.53%) 0.6207* C 9 s( 28.38%)p 2.52( 71.54%)d 0.00( 0.08%) 0.0000 -0.5326 -0.0118 -0.0039 0.1004 -0.0047 0.8294 -0.0063 0.1318 0.0000 -0.0052 0.0006 -0.0082 0.0217 0.0153 ( 61.47%) -0.7840* H 16 s(100.00%) -1.0000 -0.0016 79. (0.05384) BD*( 1) C 10- C 11 ( 51.54%) 0.7179* C 10 s( 33.53%)p 1.98( 66.41%)d 0.00( 0.06%) 0.0000 0.5788 0.0158 -0.0005 -0.6852 -0.0013 -0.4326 0.0228 0.0833 0.0047 0.0206 -0.0016 -0.0028 0.0057 -0.0100 ( 48.46%) -0.6961* C 11 s( 27.43%)p 2.64( 72.51%)d 0.00( 0.06%) 0.0000 0.5237 -0.0036 -0.0028 0.6999 -0.0018 0.4786 0.0085 -0.0781 0.0021 0.0200 -0.0032 -0.0031 0.0097 -0.0110 80. (0.01301) BD*( 1) C 10- O 15 ( 65.90%) 0.8118* C 10 s( 30.87%)p 2.23( 68.96%)d 0.01( 0.17%) 0.0000 0.5540 -0.0430 0.0051 -0.0237 -0.0064 0.8115 0.0686 0.1600 0.0149 -0.0022 0.0015 0.0127 -0.0358 -0.0148 ( 34.10%) -0.5840* O 15 s( 41.88%)p 1.38( 57.82%)d 0.01( 0.30%) 0.0000 0.6470 -0.0136 -0.0013 0.0373 0.0005 -0.7435 0.0106 -0.1544 0.0020 -0.0052 0.0003 0.0183 -0.0465 -0.0217 81. (0.16723) BD*( 2) C 10- O 15 ( 67.04%) 0.8188* C 10 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0011 -0.0001 0.0000 0.2320 -0.0075 -0.1821 0.0063 0.9538 -0.0313 0.0107 0.0018 0.0422 0.0083 0.0147 ( 32.96%) -0.5741* O 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0011 -0.0001 0.0000 0.2314 -0.0031 -0.1855 0.0023 0.9536 -0.0123 -0.0122 0.0001 -0.0460 -0.0088 -0.0171 82. (0.00430) BD*( 1) C 11- H 12 ( 37.24%) 0.6103* C 11 s( 24.99%)p 3.00( 74.93%)d 0.00( 0.08%) 0.0000 -0.4999 0.0009 -0.0006 0.6728 0.0018 -0.4797 0.0117 -0.2576 0.0018 0.0208 0.0108 -0.0086 -0.0048 0.0107 ( 62.76%) -0.7922* H 12 s(100.00%) -1.0000 -0.0012 83. (0.00584) BD*( 1) C 11- H 13 ( 37.93%) 0.6158* C 11 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 -0.4876 -0.0007 -0.0010 0.1958 0.0147 0.3716 0.0024 0.7647 -0.0029 -0.0046 -0.0063 -0.0186 0.0047 -0.0202 ( 62.07%) -0.7879* H 13 s(100.00%) -1.0000 -0.0007 84. (0.00585) BD*( 1) C 11- H 14 ( 37.93%) 0.6159* C 11 s( 23.78%)p 3.20( 76.14%)d 0.00( 0.08%) 0.0000 -0.4876 -0.0007 -0.0010 -0.1340 0.0146 0.6337 0.0024 -0.5845 -0.0033 0.0071 -0.0085 0.0236 0.0121 -0.0034 ( 62.07%) -0.7878* H 14 s(100.00%) -1.0000 -0.0007 85. (0.00521) BD*( 1) C 19- H 20 ( 37.64%) 0.6135* C 19 s( 24.49%)p 3.08( 75.43%)d 0.00( 0.08%) 0.0000 -0.4949 -0.0005 -0.0008 0.7068 -0.0131 -0.4244 -0.0093 -0.2727 0.0009 0.0185 0.0129 -0.0074 -0.0112 0.0105 ( 62.36%) -0.7897* H 20 s(100.00%) -1.0000 -0.0007 86. (0.00964) BD*( 1) C 19- H 21 ( 38.08%) 0.6171* C 19 s( 23.25%)p 3.30( 76.67%)d 0.00( 0.08%) 0.0000 -0.4821 -0.0030 -0.0008 -0.6350 0.0060 -0.1159 -0.0160 -0.5913 -0.0034 -0.0037 -0.0252 -0.0024 -0.0131 -0.0040 ( 61.92%) -0.7869* H 21 s(100.00%) -1.0000 -0.0016 87. (0.01008) BD*( 1) C 19- H 22 ( 37.90%) 0.6156* C 19 s( 23.10%)p 3.32( 76.81%)d 0.00( 0.08%) 0.0000 -0.4807 -0.0033 -0.0007 -0.2668 0.0051 -0.3662 -0.0143 0.7501 -0.0048 -0.0070 0.0142 0.0156 0.0012 -0.0187 ( 62.10%) -0.7880* H 22 s(100.00%) -1.0000 -0.0019 88. (0.00666) BD*( 1) C 28- H 29 ( 38.24%) 0.6184* C 28 s( 24.54%)p 3.07( 75.38%)d 0.00( 0.08%) 0.0000 -0.4954 0.0008 -0.0009 0.6248 -0.0139 -0.5440 -0.0064 -0.2593 -0.0039 0.0219 0.0104 -0.0095 -0.0034 0.0109 ( 61.76%) -0.7859* H 29 s(100.00%) -1.0000 -0.0005 89. (0.01022) BD*( 1) C 28- H 30 ( 37.99%) 0.6163* C 28 s( 23.15%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0034 -0.0009 -0.4765 0.0021 0.2241 -0.0135 -0.7001 -0.0059 0.0077 -0.0220 0.0113 -0.0051 -0.0117 ( 62.01%) -0.7875* H 30 s(100.00%) -1.0000 -0.0020 90. (0.00998) BD*( 1) C 28- H 31 ( 38.04%) 0.6167* C 28 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 -0.4810 -0.0034 -0.0009 -0.5273 0.0021 -0.4308 -0.0126 0.5514 -0.0077 -0.0145 0.0198 0.0143 -0.0040 -0.0040 ( 61.96%) -0.7872* H 31 s(100.00%) -1.0000 -0.0019 91. (0.00261) RY ( 1) C 1 s( 0.35%)p99.99( 92.16%)d21.64( 7.49%) 0.0000 -0.0033 0.0587 -0.0029 -0.0156 -0.6547 -0.0125 -0.6112 -0.0071 -0.3450 -0.0494 -0.0206 -0.1354 0.2301 -0.0273 92. (0.00054) RY ( 2) C 1 s( 0.02%)p99.99( 25.38%)d99.99( 74.60%) 0.0000 -0.0003 0.0142 -0.0018 0.0003 0.0265 0.0112 0.2257 -0.0209 -0.4490 -0.3562 0.6861 -0.2319 -0.1832 -0.2470 93. (0.00026) RY ( 3) C 1 s( 40.79%)p 1.35( 55.11%)d 0.10( 4.11%) 0.0000 -0.0112 0.6264 -0.1238 -0.0113 0.5561 0.0056 -0.4471 0.0033 -0.2043 -0.1260 -0.0938 -0.0104 -0.1069 0.0697 94. (0.00004) RY ( 4) C 1 s( 53.88%)p 0.71( 38.21%)d 0.15( 7.91%) 95. (0.00002) RY ( 5) C 1 s( 0.42%)p99.99( 45.80%)d99.99( 53.77%) 96. (0.00001) RY ( 6) C 1 s( 4.65%)p 0.66( 3.05%)d19.84( 92.30%) 97. (0.00000) RY ( 7) C 1 s( 85.32%)p 0.04( 3.43%)d 0.13( 11.25%) 98. (0.00000) RY ( 8) C 1 s( 9.70%)p 0.38( 3.64%)d 8.93( 86.66%) 99. (0.00000) RY ( 9) C 1 s( 0.59%)p35.01( 20.60%)d99.99( 78.81%) 100. (0.00000) RY (10) C 1 s( 4.31%)p 2.99( 12.89%)d19.22( 82.80%) 101. (0.00407) RY ( 1) C 2 s( 0.02%)p99.99( 92.65%)d99.99( 7.33%) 0.0000 0.0015 0.0068 0.0116 -0.0057 -0.2282 0.0076 0.8707 0.0006 0.3409 -0.2062 -0.1369 -0.0517 0.0918 -0.0308 102. (0.00272) RY ( 2) C 2 s( 1.41%)p60.13( 84.86%)d 9.73( 13.73%) 0.0000 0.0056 0.1173 0.0179 -0.0037 0.4575 0.0091 0.3948 -0.0239 -0.6948 0.2349 -0.2672 -0.0650 0.0270 -0.0757 103. (0.00252) RY ( 3) C 2 s( 6.28%)p13.74( 86.31%)d 1.18( 7.40%) 0.0000 0.0100 0.2493 0.0245 -0.0076 0.7842 -0.0104 0.0246 0.0104 0.4973 0.0002 0.2184 -0.0544 0.1512 0.0223 104. (0.00036) RY ( 4) C 2 s( 9.86%)p 0.13( 1.27%)d 9.01( 88.87%) 0.0000 0.0012 0.3097 0.0520 -0.0230 0.0787 -0.0086 0.0696 -0.0038 0.0319 -0.1632 -0.0677 0.4967 -0.7785 0.0682 105. (0.00020) RY ( 5) C 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0001 0.0082 -0.0026 0.0000 -0.0028 -0.0001 -0.0024 0.0004 -0.0006 0.0813 -0.2186 0.5457 0.4132 0.6906 106. (0.00014) RY ( 6) C 2 s( 57.91%)p 0.07( 3.89%)d 0.66( 38.20%) 0.0000 0.0037 -0.5286 0.5474 0.0051 0.0596 -0.0114 0.1783 -0.0040 0.0579 0.4413 0.3276 0.0449 -0.2275 0.1617 107. (0.00008) RY ( 7) C 2 s( 35.67%)p 0.19( 6.83%)d 1.61( 57.50%) 108. (0.00004) RY ( 8) C 2 s( 2.10%)p 7.78( 16.32%)d38.92( 81.59%) 109. (0.00000) RY ( 9) C 2 s( 51.85%)p 0.10( 5.21%)d 0.83( 42.94%) 110. (0.00000) RY (10) C 2 s( 34.95%)p 0.08( 2.83%)d 1.78( 62.22%) 111. (0.00451) RY ( 1) C 3 s( 2.17%)p41.59( 90.25%)d 3.50( 7.59%) 0.0000 0.0019 0.1469 -0.0108 0.0009 0.0631 0.0171 0.8138 0.0098 0.4857 0.1498 0.0719 0.1110 -0.1852 0.0402 112. (0.00278) RY ( 2) C 3 s( 3.01%)p29.45( 88.53%)d 2.82( 8.47%) 0.0000 -0.0073 0.1702 -0.0322 0.0020 0.2882 -0.0123 -0.4963 0.0239 0.7451 0.0769 -0.2681 0.0698 0.0174 0.0410 113. (0.00144) RY ( 3) C 3 s( 0.83%)p99.99( 91.47%)d 9.33( 7.71%) 0.0000 0.0062 0.0906 0.0038 0.0192 -0.9178 -0.0041 -0.0830 0.0047 0.2551 0.2021 -0.0233 -0.1021 0.1587 0.0095 114. (0.00032) RY ( 4) C 3 s( 82.50%)p 0.04( 2.91%)d 0.18( 14.59%) 0.0000 0.0013 0.8844 -0.2070 0.0192 -0.0557 0.0125 -0.0391 0.0041 -0.1546 -0.3345 0.0650 0.0640 -0.1127 -0.1139 115. (0.00010) RY ( 5) C 3 s( 22.95%)p 0.25( 5.66%)d 3.11( 71.38%) 0.0000 0.0020 -0.1492 0.4552 0.0247 -0.2253 0.0046 -0.0452 0.0008 0.0567 -0.5002 -0.2237 0.3296 -0.5376 0.1261 116. (0.00007) RY ( 6) C 3 s( 5.87%)p 1.96( 11.53%)d14.06( 82.59%) 117. (0.00003) RY ( 7) C 3 s( 20.08%)p 0.33( 6.53%)d 3.65( 73.39%) 118. (0.00001) RY ( 8) C 3 s( 53.80%)p 0.04( 2.32%)d 0.82( 43.89%) 119. (0.00001) RY ( 9) C 3 s( 3.62%)p 0.12( 0.45%)d26.48( 95.92%) 120. (0.00000) RY (10) C 3 s( 5.19%)p 0.12( 0.60%)d18.14( 94.21%) 121. (0.00441) RY ( 1) C 4 s( 0.04%)p99.99( 94.63%)d99.99( 5.33%) 0.0000 -0.0002 0.0179 -0.0104 -0.0215 -0.6573 -0.0201 -0.7021 0.0019 -0.1432 -0.0174 0.0973 0.1877 -0.0899 -0.0143 122. (0.00185) RY ( 2) C 4 s( 5.58%)p14.38( 80.26%)d 2.54( 14.16%) 0.0000 0.0010 0.2325 -0.0420 0.0027 0.6344 0.0011 -0.5184 -0.0067 -0.3625 0.2510 -0.1389 0.0716 -0.0476 0.2278 123. (0.00059) RY ( 3) C 4 s( 40.86%)p 0.59( 24.09%)d 0.86( 35.05%) 0.0000 0.0047 0.6388 -0.0215 0.0109 -0.3301 0.0014 0.3191 -0.0193 -0.1720 0.1729 -0.5237 0.0847 -0.1260 0.1526 124. (0.00038) RY ( 4) C 4 s( 1.89%)p28.19( 53.26%)d23.73( 44.85%) 0.0000 -0.0102 0.1055 0.0876 -0.0059 0.0419 -0.0021 -0.1445 -0.0177 0.7139 0.3563 -0.1005 0.4119 0.3653 0.0913 125. (0.00027) RY ( 5) C 4 s( 37.69%)p 0.18( 6.87%)d 1.47( 55.43%) 0.0000 -0.0003 0.6130 -0.0344 0.0094 0.0566 -0.0162 -0.0038 -0.0027 0.2553 -0.0908 0.6666 -0.1523 -0.2589 0.1077 126. (0.00012) RY ( 6) C 4 s( 16.88%)p 0.64( 10.83%)d 4.28( 72.29%) 0.0000 -0.0056 -0.2750 0.3051 0.0043 -0.0033 -0.0022 -0.0696 -0.0101 0.3215 0.1522 -0.2080 -0.1845 -0.7251 0.3108 127. (0.00005) RY ( 7) C 4 s( 17.41%)p 1.09( 19.03%)d 3.65( 63.55%) 128. (0.00001) RY ( 8) C 4 s( 8.24%)p 1.10( 9.08%)d10.03( 82.68%) 129. (0.00000) RY ( 9) C 4 s( 3.10%)p 0.06( 0.20%)d31.19( 96.70%) 130. (0.00000) RY (10) C 4 s( 68.29%)p 0.03( 2.02%)d 0.43( 29.69%) 131. (0.00457) RY ( 1) C 5 s( 0.16%)p99.99( 94.52%)d33.65( 5.32%) 0.0000 0.0007 0.0398 -0.0011 -0.0198 -0.5617 -0.0252 -0.7927 0.0007 0.0122 0.0293 -0.1037 -0.1754 0.1019 0.0221 132. (0.00181) RY ( 2) C 5 s( 3.76%)p21.54( 81.00%)d 4.05( 15.24%) 0.0000 0.0094 0.1935 -0.0077 -0.0014 -0.6602 0.0019 0.4798 0.0056 0.3794 0.2407 -0.1267 0.0892 -0.1231 0.2352 133. (0.00049) RY ( 3) C 5 s( 63.09%)p 0.20( 12.53%)d 0.39( 24.38%) 0.0000 -0.0025 0.7916 -0.0651 -0.0057 0.2789 0.0029 -0.1528 0.0194 -0.1541 0.1713 -0.3400 0.2061 -0.0339 0.2350 134. (0.00030) RY ( 4) C 5 s( 8.34%)p 3.83( 31.94%)d 7.16( 59.72%) 0.0000 -0.0058 0.2860 -0.0393 0.0016 -0.2407 0.0102 0.1259 -0.0006 -0.4955 0.0882 0.7094 0.0002 0.2847 0.0712 135. (0.00021) RY ( 5) C 5 s( 10.26%)p 0.14( 1.41%)d 8.61( 88.33%) 0.0000 0.0036 0.3047 -0.0986 -0.0118 0.0380 -0.0010 0.0303 -0.0055 0.1074 -0.3289 0.2073 -0.6649 -0.5374 0.0368 136. (0.00017) RY ( 6) C 5 s( 12.35%)p 4.07( 50.19%)d 3.03( 37.46%) 0.0000 0.0133 0.2813 -0.2102 -0.0019 0.1386 0.0034 -0.0894 -0.0158 0.6888 -0.1874 0.2909 0.0932 0.4361 -0.2366 137. (0.00004) RY ( 7) C 5 s( 16.00%)p 1.25( 19.97%)d 4.00( 64.04%) 138. (0.00001) RY ( 8) C 5 s( 7.72%)p 0.69( 5.29%)d11.27( 86.99%) 139. (0.00001) RY ( 9) C 5 s( 10.15%)p 0.09( 0.91%)d 8.76( 88.94%) 140. (0.00000) RY (10) C 5 s( 68.19%)p 0.04( 2.52%)d 0.43( 29.29%) 141. (0.00424) RY ( 1) C 6 s( 1.01%)p91.01( 91.56%)d 7.39( 7.43%) 0.0000 -0.0109 0.0991 -0.0108 -0.0064 -0.3136 0.0109 0.8989 -0.0102 -0.0946 -0.1539 -0.1707 -0.0232 0.1404 0.0350 142. (0.00367) RY ( 2) C 6 s( 0.91%)p98.78( 89.49%)d10.61( 9.61%) 0.0000 -0.0049 0.0950 0.0023 -0.0110 -0.1971 0.0047 -0.1821 -0.0237 -0.9067 0.0925 -0.2323 -0.0693 -0.1610 0.0531 143. (0.00245) RY ( 3) C 6 s( 6.57%)p13.40( 87.98%)d 0.83( 5.45%) 0.0000 0.0140 0.2539 0.0318 -0.0093 0.8796 -0.0014 0.2459 0.0017 -0.2136 0.1317 -0.0291 -0.1006 0.1615 0.0068 144. (0.00051) RY ( 4) C 6 s( 60.27%)p 0.01( 0.85%)d 0.65( 38.88%) 0.0000 -0.0006 0.7748 -0.0492 -0.0192 -0.0402 -0.0050 -0.0683 0.0075 0.0419 -0.3314 0.1488 0.4228 -0.2671 -0.0820 145. (0.00030) RY ( 5) C 6 s( 6.40%)p 0.51( 3.26%)d14.11( 90.34%) 0.0000 -0.0048 0.1928 -0.1638 0.0156 -0.1749 -0.0016 0.0311 0.0009 0.0281 0.7840 0.1050 0.4090 0.3008 0.1415 146. (0.00022) RY ( 6) C 6 s( 23.10%)p 0.19( 4.47%)d 3.13( 72.43%) 0.0000 -0.0029 0.3911 -0.2795 0.0057 -0.1649 -0.0014 -0.0089 -0.0062 0.1316 0.2650 0.1414 -0.7448 -0.1175 -0.2558 147. (0.00009) RY ( 7) C 6 s( 0.71%)p12.15( 8.62%)d99.99( 90.67%) 148. (0.00006) RY ( 8) C 6 s( 7.95%)p 1.55( 12.32%)d10.03( 79.73%) 149. (0.00003) RY ( 9) C 6 s( 92.11%)p 0.02( 1.53%)d 0.07( 6.36%) 150. (0.00001) RY (10) C 6 s( 1.04%)p 0.08( 0.08%)d95.35( 98.88%) 151. (0.00530) RY ( 1) C 7 s( 1.90%)p48.84( 92.91%)d 2.73( 5.19%) 0.0000 -0.0005 0.1367 -0.0187 0.0161 0.7273 -0.0157 -0.5791 -0.0055 -0.2535 -0.2122 -0.0473 0.0351 0.0567 0.0123 152. (0.00330) RY ( 2) C 7 s( 0.01%)p99.99( 98.50%)d99.99( 1.49%) 0.0000 0.0004 0.0075 0.0071 0.0198 -0.6174 0.0098 -0.7742 -0.0027 0.0631 -0.0393 -0.0380 -0.0198 0.1072 0.0024 153. (0.00088) RY ( 3) C 7 s( 0.01%)p99.99( 61.98%)d99.99( 38.01%) 0.0000 0.0003 0.0027 0.0099 0.0034 0.1948 -0.0036 -0.0867 0.0169 0.7576 -0.0452 -0.3615 -0.4629 -0.1816 -0.0112 154. (0.00017) RY ( 4) C 7 s( 52.94%)p 0.32( 16.84%)d 0.57( 30.22%) 0.0000 0.0033 0.7274 0.0170 0.0178 -0.1985 -0.0134 0.1594 -0.0022 -0.3211 -0.2507 -0.3853 -0.2576 -0.1353 0.0784 155. (0.00015) RY ( 5) C 7 s( 18.33%)p 0.85( 15.58%)d 3.60( 66.09%) 0.0000 0.0023 0.3978 0.1584 0.0210 -0.0084 0.0030 -0.0272 -0.0089 0.3930 -0.2858 0.3931 0.5237 -0.3875 -0.0165 156. (0.00012) RY ( 6) C 7 s( 16.84%)p 0.59( 9.89%)d 4.35( 73.27%) 0.0000 0.0009 0.4096 0.0255 -0.0102 0.0648 -0.0207 0.0784 -0.0042 0.2966 0.1356 0.0886 0.0904 0.8354 0.0204 157. (0.00005) RY ( 7) C 7 s( 68.29%)p 0.02( 1.05%)d 0.45( 30.67%) 158. (0.00003) RY ( 8) C 7 s( 39.29%)p 0.08( 2.97%)d 1.47( 57.74%) 159. (0.00001) RY ( 9) C 7 s( 0.56%)p 0.94( 0.52%)d99.99( 98.92%) 160. (0.00000) RY (10) C 7 s( 1.84%)p 0.01( 0.01%)d53.47( 98.15%) 161. (0.00606) RY ( 1) C 8 s( 0.73%)p99.99( 94.72%)d 6.28( 4.55%) 0.0000 -0.0011 0.0834 -0.0171 -0.0212 -0.6778 0.0093 0.6390 0.0066 0.2810 -0.1975 -0.0455 0.0351 0.0530 0.0203 162. (0.00264) RY ( 2) C 8 s( 0.17%)p99.99( 97.46%)d14.03( 2.37%) 0.0000 0.0154 -0.0068 0.0375 -0.0118 0.6706 -0.0138 0.7242 0.0000 -0.0092 0.0553 -0.0285 -0.0543 0.1297 0.0071 163. (0.00083) RY ( 3) C 8 s( 0.02%)p99.99( 5.38%)d99.99( 94.60%) 0.0000 0.0004 0.0141 -0.0009 0.0048 0.0630 -0.0038 -0.0337 0.0212 0.2197 0.0572 0.5945 0.7124 0.2851 -0.0231 164. (0.00031) RY ( 4) C 8 s( 87.95%)p 0.01( 1.23%)d 0.12( 10.82%) 0.0000 0.0045 0.9369 -0.0415 -0.0264 0.0898 0.0016 -0.0051 0.0061 -0.0586 -0.0906 0.0671 0.0637 -0.3023 0.0041 165. (0.00011) RY ( 5) C 8 s( 0.84%)p99.99( 87.47%)d13.97( 11.69%) 0.0000 -0.0008 -0.0176 0.0898 -0.0039 0.2374 0.0004 -0.1816 0.0032 0.8862 -0.1431 -0.2490 -0.0101 -0.1784 0.0498 166. (0.00009) RY ( 6) C 8 s( 34.98%)p 0.12( 4.34%)d 1.73( 60.68%) 167. (0.00007) RY ( 7) C 8 s( 17.11%)p 0.27( 4.58%)d 4.58( 78.31%) 168. (0.00001) RY ( 8) C 8 s( 56.67%)p 0.04( 2.14%)d 0.73( 41.18%) 169. (0.00001) RY ( 9) C 8 s( 0.96%)p 2.51( 2.42%)d99.99( 96.61%) 170. (0.00000) RY (10) C 8 s( 0.60%)p 0.79( 0.48%)d99.99( 98.92%) 171. (0.00509) RY ( 1) C 9 s( 1.81%)p52.01( 94.04%)d 2.30( 4.15%) 0.0000 0.0071 0.1330 -0.0182 0.0071 -0.0312 0.0180 0.9513 0.0016 0.1843 0.0646 0.0534 0.0218 -0.1840 -0.0140 172. (0.00221) RY ( 2) C 9 s( 5.64%)p16.12( 90.82%)d 0.63( 3.54%) 0.0000 -0.0153 0.2080 -0.1135 -0.0196 0.9273 -0.0031 0.0676 0.0044 -0.2081 -0.1643 -0.0425 0.0207 0.0740 0.0263 173. (0.00099) RY ( 3) C 9 s( 0.02%)p99.99( 95.01%)d99.99( 4.97%) 0.0000 0.0003 0.0134 0.0014 0.0037 0.2192 -0.0020 -0.1759 0.0123 0.9332 0.0581 -0.0484 0.1882 0.0195 0.0907 174. (0.00048) RY ( 4) C 9 s( 78.03%)p 0.09( 6.89%)d 0.19( 15.08%) 0.0000 0.0097 0.8830 -0.0247 0.0235 -0.2519 0.0039 -0.0586 -0.0052 0.0377 -0.1912 -0.0900 -0.0374 0.3178 0.0610 175. (0.00018) RY ( 5) C 9 s( 0.00%)p 1.00( 0.85%)d99.99( 99.14%) 0.0000 -0.0001 0.0054 0.0044 -0.0027 0.0228 0.0026 -0.0196 -0.0110 0.0864 -0.1859 0.8629 -0.0147 0.2000 -0.4148 176. (0.00015) RY ( 6) C 9 s( 5.87%)p 0.13( 0.75%)d15.90( 93.38%) 0.0000 0.0008 -0.0506 0.2370 0.0238 -0.0798 0.0064 -0.0166 -0.0045 0.0141 -0.8278 -0.0860 0.2879 -0.3977 -0.0088 177. (0.00003) RY ( 7) C 9 s( 15.42%)p 0.38( 5.81%)d 5.11( 78.77%) 178. (0.00002) RY ( 8) C 9 s( 85.33%)p 0.02( 1.73%)d 0.15( 12.94%) 179. (0.00000) RY ( 9) C 9 s( 0.00%)p 1.00( 4.16%)d23.05( 95.84%) 180. (0.00000) RY (10) C 9 s( 7.93%)p 0.02( 0.13%)d11.60( 91.94%) 181. (0.01596) RY ( 1) C 10 s( 13.26%)p 6.53( 86.61%)d 0.01( 0.13%) 0.0000 0.0525 0.3583 0.0387 -0.0146 0.0020 0.0582 -0.9118 0.0149 -0.1755 -0.0174 0.0001 0.0123 -0.0282 -0.0068 182. (0.00568) RY ( 2) C 10 s( 0.17%)p99.99( 62.53%)d99.99( 37.31%) 0.0000 -0.0049 0.0310 -0.0258 0.0165 -0.7682 -0.0014 -0.0362 -0.0040 0.1833 0.5804 0.1120 -0.1125 -0.0772 -0.0709 183. (0.00219) RY ( 3) C 10 s( 0.00%)p 1.00( 39.06%)d 1.56( 60.94%) 0.0000 0.0001 0.0027 0.0005 -0.0127 -0.1361 0.0107 0.1152 -0.0544 -0.5963 0.2030 -0.0219 0.6933 0.1237 0.2679 184. (0.00187) RY ( 4) C 10 s( 1.09%)p34.02( 36.97%)d56.98( 61.94%) 0.0000 0.0046 0.1001 0.0287 0.0236 0.5923 0.0088 0.0506 -0.0031 -0.1256 0.7480 0.1426 -0.1883 -0.0189 -0.0604 185. (0.00075) RY ( 5) C 10 s( 0.36%)p84.02( 30.01%)d99.99( 69.63%) 0.0000 0.0002 0.0584 -0.0127 0.0000 -0.1360 0.0047 0.1195 0.0006 -0.5170 -0.2120 0.6149 -0.2893 0.1810 -0.3960 186. (0.00073) RY ( 6) C 10 s( 34.88%)p 0.13( 4.68%)d 1.73( 60.43%) 0.0000 0.0020 0.5749 -0.1354 0.0002 -0.0459 0.0462 0.1788 0.0089 0.1026 0.0100 -0.2453 -0.1142 0.7266 0.0550 187. (0.00017) RY ( 7) C 10 s( 66.81%)p 0.05( 3.41%)d 0.45( 29.77%) 0.0000 0.0090 -0.4992 0.6472 -0.0025 -0.0280 0.0012 -0.1806 0.0008 -0.0270 0.0847 -0.1473 -0.0833 0.5045 -0.0864 188. (0.00013) RY ( 8) C 10 s( 78.97%)p 0.08( 6.03%)d 0.19( 15.00%) 0.0000 -0.0186 0.5222 0.7188 0.0039 -0.0282 -0.0042 0.2388 -0.0017 0.0496 -0.0672 -0.0169 0.1335 -0.3180 -0.1621 189. (0.00002) RY ( 9) C 10 s( 0.00%)p 1.00( 30.90%)d 2.24( 69.10%) 190. (0.00000) RY (10) C 10 s( 4.59%)p 0.04( 0.17%)d20.75( 95.24%) 191. (0.00211) RY ( 1) C 11 s( 0.54%)p99.99( 95.26%)d 7.78( 4.20%) 0.0000 -0.0062 0.0685 -0.0258 -0.0143 -0.5171 0.0107 0.7799 0.0056 0.2769 0.1214 0.0722 -0.0121 -0.1465 0.0203 192. (0.00071) RY ( 2) C 11 s( 35.16%)p 1.49( 52.26%)d 0.36( 12.58%) 0.0000 -0.0102 0.5928 0.0133 0.0066 -0.6000 0.0040 -0.3977 -0.0008 0.0663 -0.0294 -0.0900 -0.0573 0.3369 0.0031 193. (0.00029) RY ( 3) C 11 s( 0.00%)p 1.00( 34.10%)d 1.93( 65.90%) 0.0000 0.0000 0.0010 -0.0003 0.0042 0.1338 -0.0033 -0.1092 0.0172 0.5576 0.0462 0.5045 0.5882 0.2368 -0.0171 194. (0.00008) RY ( 4) C 11 s( 17.47%)p 2.32( 40.59%)d 2.40( 41.94%) 195. (0.00002) RY ( 5) C 11 s( 22.91%)p 0.25( 5.72%)d 3.11( 71.36%) 196. (0.00002) RY ( 6) C 11 s( 0.01%)p99.99( 22.90%)d99.99( 77.09%) 197. (0.00001) RY ( 7) C 11 s( 42.36%)p 0.02( 0.73%)d 1.34( 56.90%) 198. (0.00000) RY ( 8) C 11 s( 76.87%)p 0.07( 5.66%)d 0.23( 17.47%) 199. (0.00000) RY ( 9) C 11 s( 0.76%)p56.09( 42.78%)d74.03( 56.46%) 200. (0.00000) RY (10) C 11 s( 3.93%)p 0.07( 0.27%)d24.38( 95.80%) 201. (0.00159) RY ( 1) H 12 s(100.00%) -0.0012 1.0000 202. (0.00076) RY ( 1) H 13 s(100.00%) -0.0007 1.0000 203. (0.00077) RY ( 1) H 14 s(100.00%) -0.0007 1.0000 204. (0.00245) RY ( 1) O 15 s( 0.26%)p99.99( 98.99%)d 2.83( 0.75%) 0.0000 -0.0003 0.0505 -0.0091 -0.0093 0.9671 -0.0015 0.0846 0.0021 -0.2176 0.0808 0.0211 -0.0206 -0.0075 0.0031 205. (0.00045) RY ( 2) O 15 s( 0.00%)p 1.00( 94.97%)d 0.05( 5.03%) 0.0000 0.0000 0.0000 0.0007 -0.0054 -0.2251 0.0042 0.1785 -0.0219 -0.9309 -0.0631 0.0884 -0.1671 -0.0102 -0.1024 206. (0.00015) RY ( 3) O 15 s( 43.04%)p 0.89( 38.16%)d 0.44( 18.79%) 0.0000 0.0140 0.6153 -0.2272 0.0035 -0.0206 -0.0365 -0.6061 -0.0079 -0.1116 0.1522 0.0131 -0.1590 0.3440 0.1450 207. (0.00009) RY ( 4) O 15 s( 46.31%)p 0.87( 40.07%)d 0.29( 13.62%) 208. (0.00002) RY ( 5) O 15 s( 82.62%)p 0.00( 0.07%)d 0.21( 17.31%) 209. (0.00002) RY ( 6) O 15 s( 2.65%)p 5.10( 13.54%)d31.57( 83.81%) 210. (0.00001) RY ( 7) O 15 s( 0.01%)p 1.00( 0.35%)d99.99( 99.64%) 211. (0.00000) RY ( 8) O 15 s( 5.97%)p 0.95( 5.66%)d14.80( 88.37%) 212. (0.00000) RY ( 9) O 15 s( 0.00%)p 1.00( 4.94%)d19.22( 95.05%) 213. (0.00000) RY (10) O 15 s( 19.14%)p 0.21( 4.00%)d 4.02( 76.85%) 214. (0.00098) RY ( 1) H 16 s(100.00%) -0.0016 1.0000 215. (0.00124) RY ( 1) H 17 s(100.00%) -0.0019 1.0000 216. (0.00212) RY ( 1) H 18 s(100.00%) -0.0051 1.0000 217. (0.00277) RY ( 1) C 19 s( 0.25%)p99.99( 93.44%)d25.62( 6.32%) 0.0000 -0.0039 0.0494 -0.0030 -0.0210 -0.9302 0.0029 0.1708 0.0058 0.1985 0.2306 0.0410 -0.0786 0.0442 0.0135 218. (0.00054) RY ( 2) C 19 s( 0.01%)p99.99( 30.96%)d99.99( 69.03%) 0.0000 -0.0012 0.0104 0.0030 0.0047 0.1220 -0.0053 -0.0234 0.0207 0.5420 -0.0843 -0.3886 -0.6966 -0.2098 -0.0547 219. (0.00023) RY ( 3) C 19 s( 32.26%)p 1.96( 63.20%)d 0.14( 4.54%) 0.0000 -0.0124 0.5554 -0.1185 -0.0073 0.1597 -0.0134 0.7784 -0.0007 0.0188 -0.0378 0.0592 0.0415 -0.1751 0.0898 220. (0.00005) RY ( 4) C 19 s( 47.16%)p 0.75( 35.45%)d 0.37( 17.39%) 221. (0.00002) RY ( 5) C 19 s( 14.08%)p 3.12( 43.89%)d 2.98( 42.02%) 222. (0.00001) RY ( 6) C 19 s( 4.32%)p 3.75( 16.17%)d18.43( 79.51%) 223. (0.00001) RY ( 7) C 19 s( 17.16%)p 0.05( 0.81%)d 4.78( 82.04%) 224. (0.00000) RY ( 8) C 19 s( 71.12%)p 0.08( 5.68%)d 0.33( 23.21%) 225. (0.00000) RY ( 9) C 19 s( 11.44%)p 0.86( 9.84%)d 6.88( 78.72%) 226. (0.00000) RY (10) C 19 s( 2.23%)p 0.38( 0.86%)d43.47( 96.92%) 227. (0.00077) RY ( 1) H 20 s(100.00%) -0.0007 1.0000 228. (0.00102) RY ( 1) H 21 s(100.00%) -0.0016 1.0000 229. (0.00115) RY ( 1) H 22 s(100.00%) -0.0019 1.0000 230. (0.00175) RY ( 1) H 23 s(100.00%) -0.0030 1.0000 231. (0.00134) RY ( 1) H 24 s(100.00%) -0.0021 1.0000 232. (0.00160) RY ( 1) H 25 s(100.00%) -0.0029 1.0000 233. (0.00118) RY ( 1) H 26 s(100.00%) -0.0021 1.0000 234. (0.00148) RY ( 1) H 27 s(100.00%) -0.0028 1.0000 235. (0.00237) RY ( 1) C 28 s( 0.40%)p99.99( 91.35%)d20.69( 8.25%) 0.0000 -0.0039 0.0627 -0.0069 -0.0200 -0.8514 0.0066 0.3920 0.0026 0.1855 0.2075 0.1115 -0.0925 0.1360 0.0031 236. (0.00052) RY ( 2) C 28 s( 0.06%)p99.99( 27.96%)d99.99( 71.98%) 0.0000 -0.0009 0.0249 -0.0035 0.0002 0.0378 0.0101 0.2861 -0.0203 -0.4425 -0.2644 0.4782 0.3508 0.2428 0.4890 237. (0.00032) RY ( 3) C 28 s( 27.61%)p 2.53( 69.86%)d 0.09( 2.53%) 0.0000 -0.0128 0.5181 -0.0867 -0.0078 0.4021 -0.0107 0.6283 -0.0044 0.3768 0.0613 -0.0116 -0.0075 -0.1418 0.0356 238. (0.00005) RY ( 4) C 28 s( 65.85%)p 0.43( 28.19%)d 0.09( 5.96%) 239. (0.00003) RY ( 5) C 28 s( 0.17%)p99.99( 60.17%)d99.99( 39.66%) 240. (0.00001) RY ( 6) C 28 s( 21.06%)p 0.24( 5.00%)d 3.51( 73.93%) 241. (0.00000) RY ( 7) C 28 s( 19.83%)p 0.12( 2.44%)d 3.92( 77.73%) 242. (0.00000) RY ( 8) C 28 s( 5.65%)p 1.68( 9.51%)d15.01( 84.84%) 243. (0.00000) RY ( 9) C 28 s( 57.50%)p 0.08( 4.63%)d 0.66( 37.87%) 244. (0.00000) RY (10) C 28 s( 1.87%)p 0.63( 1.18%)d51.82( 96.95%) 245. (0.00067) RY ( 1) H 29 s(100.00%) -0.0005 1.0000 246. (0.00121) RY ( 1) H 30 s(100.00%) -0.0020 1.0000 247. (0.00117) RY ( 1) H 31 s(100.00%) -0.0019 1.0000 248. (0.00084) RY ( 1) H 32 s(100.00%) -0.0007 1.0000 249. (0.00125) RY ( 1) H 33 s(100.00%) -0.0021 1.0000 250. (0.00127) RY ( 1) H 34 s(100.00%) -0.0021 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 =============================================================================== 15. LP ( 1) O 15 -- -- 77.7 96.1 -- -- -- -- 16. LP ( 2) O 15 -- -- 102.4 6.3 -- -- -- -- 17. BD ( 1) C 1- C 2 71.4 137.4 -- -- -- 109.1 316.2 1.2 21. BD ( 1) C 2- C 3 97.4 191.5 98.1 190.6 1.2 82.8 13.4 1.9 22. BD ( 2) C 2- C 3 97.4 191.5 28.6 262.7 87.7 27.6 272.0 87.9 23. BD ( 1) C 2- C 28 63.7 66.0 63.3 68.0 1.9 -- -- -- 24. BD ( 1) C 3- C 4 74.7 145.1 73.0 143.4 2.3 -- -- -- 26. BD ( 1) C 4- C 5 142.4 150.6 -- -- -- 36.1 330.9 1.4 29. BD ( 1) C 5- C 6 75.5 145.1 -- -- -- 105.6 323.7 1.8 32. BD ( 1) C 6- C 7 82.2 201.1 -- -- -- 98.7 19.6 1.8 33. BD ( 2) C 6- C 7 82.2 201.1 14.8 314.4 88.2 16.4 323.7 88.8 35. BD ( 1) C 7- C 8 96.4 254.2 96.8 255.6 1.5 83.2 75.6 1.4 38. BD ( 2) C 8- C 9 81.4 203.6 16.7 319.3 88.9 17.6 325.3 89.1 40. BD ( 1) C 9- C 10 72.9 149.8 72.8 148.2 1.5 107.0 332.5 2.6 42. BD ( 1) C 10- C 11 84.8 214.7 84.2 212.6 2.2 -- -- -- 44. BD ( 2) C 10- O 15 78.6 92.2 161.6 137.4 88.3 17.7 319.8 89.3 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 15. LP ( 1) O 15 73. BD*( 1) C 7- H 18 1.01 1.04 0.029 15. LP ( 1) O 15 77. BD*( 1) C 9- C 10 1.99 1.00 0.040 15. LP ( 1) O 15 79. BD*( 1) C 10- C 11 0.96 0.93 0.027 15. LP ( 1) O 15 181. RY ( 1) C 10 11.21 1.34 0.109 15. LP ( 1) O 15 208. RY ( 5) O 15 0.61 3.38 0.040 16. LP ( 2) O 15 73. BD*( 1) C 7- H 18 2.17 0.75 0.036 16. LP ( 2) O 15 77. BD*( 1) C 9- C 10 19.09 0.71 0.104 16. LP ( 2) O 15 79. BD*( 1) C 10- C 11 20.88 0.64 0.103 16. LP ( 2) O 15 182. RY ( 2) C 10 1.86 1.69 0.050 16. LP ( 2) O 15 184. RY ( 4) C 10 2.27 2.19 0.063 17. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 3 1.84 1.22 0.042 17. BD ( 1) C 1- C 2 61. BD*( 1) C 3- C 4 3.81 0.97 0.054 17. BD ( 1) C 1- C 2 88. BD*( 1) C 28- H 29 1.30 0.99 0.032 17. BD ( 1) C 1- C 2 111. RY ( 1) C 3 1.59 1.72 0.047 17. BD ( 1) C 1- C 2 235. RY ( 1) C 28 0.93 1.37 0.032 18. BD ( 1) C 1- H 32 60. BD*( 1) C 2- C 28 3.22 0.89 0.048 18. BD ( 1) C 1- H 32 103. RY ( 3) C 2 0.58 1.40 0.025 19. BD ( 1) C 1- H 33 58. BD*( 1) C 2- C 3 1.28 1.16 0.034 19. BD ( 1) C 1- H 33 59. BD*( 2) C 2- C 3 3.86 0.54 0.041 19. BD ( 1) C 1- H 33 102. RY ( 2) C 2 0.57 1.37 0.025 20. BD ( 1) C 1- H 34 58. BD*( 1) C 2- C 3 1.38 1.16 0.036 20. BD ( 1) C 1- H 34 59. BD*( 2) C 2- C 3 3.64 0.54 0.039 21. BD ( 1) C 2- C 3 54. BD*( 1) C 1- C 2 1.54 1.03 0.036 21. BD ( 1) C 2- C 3 60. BD*( 1) C 2- C 28 1.76 1.03 0.038 21. BD ( 1) C 2- C 3 61. BD*( 1) C 3- C 4 1.73 1.05 0.038 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 27 1.35 1.07 0.034 21. BD ( 1) C 2- C 3 91. RY ( 1) C 1 0.66 1.43 0.027 21. BD ( 1) C 2- C 3 121. RY ( 1) C 4 1.58 1.65 0.046 21. BD ( 1) C 2- C 3 235. RY ( 1) C 28 0.52 1.45 0.024 22. BD ( 2) C 2- C 3 56. BD*( 1) C 1- H 33 2.81 0.70 0.039 22. BD ( 2) C 2- C 3 57. BD*( 1) C 1- H 34 2.71 0.70 0.039 22. BD ( 2) C 2- C 3 63. BD*( 1) C 4- C 5 3.20 0.62 0.040 22. BD ( 2) C 2- C 3 64. BD*( 1) C 4- H 25 2.34 0.70 0.036 22. BD ( 2) C 2- C 3 89. BD*( 1) C 28- H 30 2.47 0.70 0.037 22. BD ( 2) C 2- C 3 90. BD*( 1) C 28- H 31 2.48 0.70 0.037 23. BD ( 1) C 2- C 28 55. BD*( 1) C 1- H 32 1.14 0.99 0.030 23. BD ( 1) C 2- C 28 58. BD*( 1) C 2- C 3 1.85 1.22 0.042 23. BD ( 1) C 2- C 28 62. BD*( 1) C 3- H 27 2.26 1.00 0.042 23. BD ( 1) C 2- C 28 91. RY ( 1) C 1 0.92 1.36 0.031 23. BD ( 1) C 2- C 28 111. RY ( 1) C 3 1.13 1.72 0.039 24. BD ( 1) C 3- C 4 54. BD*( 1) C 1- C 2 3.01 0.95 0.048 24. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 3 2.02 1.22 0.044 24. BD ( 1) C 3- C 4 63. BD*( 1) C 4- C 5 0.52 0.89 0.019 24. BD ( 1) C 3- C 4 64. BD*( 1) C 4- H 25 0.54 0.97 0.021 24. BD ( 1) C 3- C 4 66. BD*( 1) C 5- C 6 1.71 0.95 0.036 24. BD ( 1) C 3- C 4 101. RY ( 1) C 2 2.64 1.74 0.061 24. BD ( 1) C 3- C 4 132. RY ( 2) C 5 1.21 1.50 0.038 25. BD ( 1) C 3- H 27 54. BD*( 1) C 1- C 2 0.57 0.89 0.020 25. BD ( 1) C 3- H 27 58. BD*( 1) C 2- C 3 0.98 1.16 0.030 25. BD ( 1) C 3- H 27 60. BD*( 1) C 2- C 28 6.15 0.89 0.066 25. BD ( 1) C 3- H 27 65. BD*( 1) C 4- H 26 2.16 0.92 0.040 25. BD ( 1) C 3- H 27 101. RY ( 1) C 2 1.22 1.68 0.040 25. BD ( 1) C 3- H 27 121. RY ( 1) C 4 0.73 1.52 0.030 26. BD ( 1) C 4- C 5 58. BD*( 1) C 2- C 3 0.92 1.19 0.029 26. BD ( 1) C 4- C 5 59. BD*( 2) C 2- C 3 2.65 0.57 0.035 26. BD ( 1) C 4- C 5 66. BD*( 1) C 5- C 6 0.52 0.93 0.020 26. BD ( 1) C 4- C 5 70. BD*( 2) C 6- C 7 3.57 0.56 0.040 26. BD ( 1) C 4- C 5 112. RY ( 2) C 3 1.35 1.33 0.038 26. BD ( 1) C 4- C 5 142. RY ( 2) C 6 1.35 1.40 0.039 27. BD ( 1) C 4- H 25 58. BD*( 1) C 2- C 3 1.73 1.15 0.040 27. BD ( 1) C 4- H 25 59. BD*( 2) C 2- C 3 3.34 0.53 0.038 27. BD ( 1) C 4- H 25 67. BD*( 1) C 5- H 23 2.45 0.91 0.042 27. BD ( 1) C 4- H 25 131. RY ( 1) C 5 0.74 1.58 0.030 28. BD ( 1) C 4- H 26 62. BD*( 1) C 3- H 27 2.75 0.93 0.045 28. BD ( 1) C 4- H 26 68. BD*( 1) C 5- H 24 2.16 0.92 0.040 28. BD ( 1) C 4- H 26 88. BD*( 1) C 28- H 29 0.64 0.93 0.022 28. BD ( 1) C 4- H 26 131. RY ( 1) C 5 0.78 1.58 0.031 29. BD ( 1) C 5- C 6 61. BD*( 1) C 3- C 4 1.50 0.98 0.034 29. BD ( 1) C 5- C 6 63. BD*( 1) C 4- C 5 0.55 0.89 0.020 29. BD ( 1) C 5- C 6 69. BD*( 1) C 6- C 7 1.63 1.19 0.039 29. BD ( 1) C 5- C 6 73. BD*( 1) C 7- H 18 2.08 1.04 0.042 29. BD ( 1) C 5- C 6 85. BD*( 1) C 19- H 20 1.04 0.99 0.029 29. BD ( 1) C 5- C 6 122. RY ( 2) C 4 1.26 1.49 0.039 29. BD ( 1) C 5- C 6 151. RY ( 1) C 7 0.91 1.75 0.036 29. BD ( 1) C 5- C 6 152. RY ( 2) C 7 0.80 1.41 0.030 29. BD ( 1) C 5- C 6 217. RY ( 1) C 19 0.98 1.34 0.032 30. BD ( 1) C 5- H 23 64. BD*( 1) C 4- H 25 2.29 0.91 0.041 30. BD ( 1) C 5- H 23 69. BD*( 1) C 6- C 7 2.68 1.13 0.049 30. BD ( 1) C 5- H 23 70. BD*( 2) C 6- C 7 1.80 0.52 0.027 30. BD ( 1) C 5- H 23 121. RY ( 1) C 4 0.91 1.51 0.033 31. BD ( 1) C 5- H 24 65. BD*( 1) C 4- H 26 2.33 0.93 0.041 31. BD ( 1) C 5- H 24 70. BD*( 2) C 6- C 7 0.79 0.53 0.018 31. BD ( 1) C 5- H 24 71. BD*( 1) C 6- C 19 2.78 0.89 0.044 31. BD ( 1) C 5- H 24 76. BD*( 1) C 8- H 17 0.53 0.93 0.020 31. BD ( 1) C 5- H 24 121. RY ( 1) C 4 0.65 1.52 0.028 31. BD ( 1) C 5- H 24 143. RY ( 3) C 6 0.62 1.46 0.027 32. BD ( 1) C 6- C 7 66. BD*( 1) C 5- C 6 1.64 1.03 0.037 32. BD ( 1) C 6- C 7 71. BD*( 1) C 6- C 19 1.18 1.02 0.031 32. BD ( 1) C 6- C 7 72. BD*( 1) C 7- C 8 1.99 1.13 0.042 32. BD ( 1) C 6- C 7 73. BD*( 1) C 7- H 18 1.64 1.11 0.038 32. BD ( 1) C 6- C 7 74. BD*( 1) C 8- C 9 1.18 1.25 0.034 32. BD ( 1) C 6- C 7 131. RY ( 1) C 5 0.77 1.72 0.032 32. BD ( 1) C 6- C 7 161. RY ( 1) C 8 1.67 1.79 0.049 32. BD ( 1) C 6- C 7 217. RY ( 1) C 19 0.66 1.41 0.027 33. BD ( 2) C 6- C 7 63. BD*( 1) C 4- C 5 3.33 0.62 0.040 33. BD ( 2) C 6- C 7 67. BD*( 1) C 5- H 23 1.14 0.70 0.025 33. BD ( 2) C 6- C 7 75. BD*( 2) C 8- C 9 20.11 0.30 0.069 33. BD ( 2) C 6- C 7 86. BD*( 1) C 19- H 21 2.58 0.69 0.038 33. BD ( 2) C 6- C 7 87. BD*( 1) C 19- H 22 2.89 0.69 0.040 33. BD ( 2) C 6- C 7 163. RY ( 3) C 8 0.75 2.13 0.036 34. BD ( 1) C 6- C 19 68. BD*( 1) C 5- H 24 1.02 0.98 0.028 34. BD ( 1) C 6- C 19 69. BD*( 1) C 6- C 7 1.54 1.20 0.038 34. BD ( 1) C 6- C 19 72. BD*( 1) C 7- C 8 3.37 1.06 0.053 34. BD ( 1) C 6- C 19 131. RY ( 1) C 5 1.14 1.65 0.039 34. BD ( 1) C 6- C 19 151. RY ( 1) C 7 1.28 1.75 0.042 35. BD ( 1) C 7- C 8 69. BD*( 1) C 6- C 7 2.03 1.22 0.044 35. BD ( 1) C 7- C 8 71. BD*( 1) C 6- C 19 2.74 0.98 0.046 35. BD ( 1) C 7- C 8 73. BD*( 1) C 7- H 18 0.72 1.07 0.025 35. BD ( 1) C 7- C 8 74. BD*( 1) C 8- C 9 1.86 1.21 0.042 35. BD ( 1) C 7- C 8 78. BD*( 1) C 9- H 16 1.77 1.03 0.038 35. BD ( 1) C 7- C 8 141. RY ( 1) C 6 2.34 1.77 0.057 35. BD ( 1) C 7- C 8 171. RY ( 1) C 9 1.44 1.75 0.045 35. BD ( 1) C 7- C 8 172. RY ( 2) C 9 0.76 1.47 0.030 36. BD ( 1) C 7- H 18 66. BD*( 1) C 5- C 6 5.67 0.88 0.063 36. BD ( 1) C 7- H 18 69. BD*( 1) C 6- C 7 1.26 1.12 0.034 36. BD ( 1) C 7- H 18 71. BD*( 1) C 6- C 19 0.53 0.88 0.019 36. BD ( 1) C 7- H 18 76. BD*( 1) C 8- H 17 2.86 0.93 0.046 36. BD ( 1) C 7- H 18 141. RY ( 1) C 6 1.14 1.67 0.039 37. BD ( 1) C 8- C 9 69. BD*( 1) C 6- C 7 1.32 1.27 0.037 37. BD ( 1) C 8- C 9 72. BD*( 1) C 7- C 8 2.00 1.13 0.042 37. BD ( 1) C 8- C 9 76. BD*( 1) C 8- H 17 1.10 1.07 0.031 37. BD ( 1) C 8- C 9 77. BD*( 1) C 9- C 10 1.61 1.07 0.037 37. BD ( 1) C 8- C 9 78. BD*( 1) C 9- H 16 1.24 1.08 0.033 37. BD ( 1) C 8- C 9 79. BD*( 1) C 10- C 11 1.12 1.00 0.030 37. BD ( 1) C 8- C 9 151. RY ( 1) C 7 1.45 1.82 0.046 37. BD ( 1) C 8- C 9 181. RY ( 1) C 10 1.33 1.42 0.039 37. BD ( 1) C 8- C 9 214. RY ( 1) H 16 0.55 1.22 0.023 37. BD ( 1) C 8- C 9 215. RY ( 1) H 17 0.65 1.28 0.026 38. BD ( 2) C 8- C 9 70. BD*( 2) C 6- C 7 12.18 0.32 0.056 38. BD ( 2) C 8- C 9 75. BD*( 2) C 8- C 9 0.58 0.31 0.012 38. BD ( 2) C 8- C 9 81. BD*( 2) C 10- O 15 21.60 0.29 0.071 38. BD ( 2) C 8- C 9 153. RY ( 3) C 7 1.11 1.40 0.035 38. BD ( 2) C 8- C 9 183. RY ( 3) C 10 0.52 1.78 0.027 39. BD ( 1) C 8- H 17 73. BD*( 1) C 7- H 18 2.63 0.99 0.046 39. BD ( 1) C 8- H 17 74. BD*( 1) C 8- C 9 0.62 1.13 0.024 39. BD ( 1) C 8- H 17 77. BD*( 1) C 9- C 10 5.15 0.95 0.062 39. BD ( 1) C 8- H 17 151. RY ( 1) C 7 0.56 1.70 0.028 39. BD ( 1) C 8- H 17 171. RY ( 1) C 9 1.26 1.67 0.041 40. BD ( 1) C 9- C 10 74. BD*( 1) C 8- C 9 1.42 1.22 0.037 40. BD ( 1) C 9- C 10 76. BD*( 1) C 8- H 17 1.81 1.04 0.039 40. BD ( 1) C 9- C 10 82. BD*( 1) C 11- H 12 0.90 1.04 0.027 40. BD ( 1) C 9- C 10 161. RY ( 1) C 8 1.41 1.76 0.045 40. BD ( 1) C 9- C 10 162. RY ( 2) C 8 1.10 1.47 0.036 40. BD ( 1) C 9- C 10 191. RY ( 1) C 11 1.18 1.36 0.036 40. BD ( 1) C 9- C 10 204. RY ( 1) O 15 0.87 1.81 0.035 41. BD ( 1) C 9- H 16 72. BD*( 1) C 7- C 8 4.94 1.00 0.063 41. BD ( 1) C 9- H 16 74. BD*( 1) C 8- C 9 0.81 1.13 0.027 41. BD ( 1) C 9- H 16 80. BD*( 1) C 10- O 15 3.61 1.08 0.056 41. BD ( 1) C 9- H 16 161. RY ( 1) C 8 1.19 1.67 0.040 42. BD ( 1) C 10- C 11 74. BD*( 1) C 8- C 9 2.03 1.19 0.044 42. BD ( 1) C 10- C 11 171. RY ( 1) C 9 1.14 1.73 0.040 42. BD ( 1) C 10- C 11 172. RY ( 2) C 9 0.67 1.46 0.028 42. BD ( 1) C 10- C 11 204. RY ( 1) O 15 0.98 1.78 0.037 43. BD ( 1) C 10- O 15 77. BD*( 1) C 9- C 10 0.55 1.34 0.024 43. BD ( 1) C 10- O 15 78. BD*( 1) C 9- H 16 0.51 1.35 0.024 44. BD ( 2) C 10- O 15 75. BD*( 2) C 8- C 9 5.28 0.40 0.041 44. BD ( 2) C 10- O 15 83. BD*( 1) C 11- H 13 1.52 0.79 0.031 44. BD ( 2) C 10- O 15 84. BD*( 1) C 11- H 14 1.51 0.79 0.031 44. BD ( 2) C 10- O 15 173. RY ( 3) C 9 0.58 1.02 0.022 45. BD ( 1) C 11- H 12 77. BD*( 1) C 9- C 10 3.04 0.93 0.048 45. BD ( 1) C 11- H 12 80. BD*( 1) C 10- O 15 1.04 1.07 0.030 46. BD ( 1) C 11- H 13 80. BD*( 1) C 10- O 15 1.43 1.08 0.035 46. BD ( 1) C 11- H 13 81. BD*( 2) C 10- O 15 4.81 0.50 0.044 47. BD ( 1) C 11- H 14 80. BD*( 1) C 10- O 15 1.45 1.08 0.035 47. BD ( 1) C 11- H 14 81. BD*( 2) C 10- O 15 4.76 0.50 0.044 48. BD ( 1) C 19- H 20 66. BD*( 1) C 5- C 6 3.29 0.89 0.048 48. BD ( 1) C 19- H 20 143. RY ( 3) C 6 0.72 1.46 0.029 49. BD ( 1) C 19- H 21 69. BD*( 1) C 6- C 7 1.46 1.13 0.036 49. BD ( 1) C 19- H 21 70. BD*( 2) C 6- C 7 3.53 0.53 0.039 50. BD ( 1) C 19- H 22 69. BD*( 1) C 6- C 7 1.17 1.13 0.032 50. BD ( 1) C 19- H 22 70. BD*( 2) C 6- C 7 4.27 0.53 0.042 50. BD ( 1) C 19- H 22 142. RY ( 2) C 6 0.78 1.37 0.029 51. BD ( 1) C 28- H 29 54. BD*( 1) C 1- C 2 3.09 0.90 0.047 51. BD ( 1) C 28- H 29 65. BD*( 1) C 4- H 26 0.65 0.93 0.022 51. BD ( 1) C 28- H 29 103. RY ( 3) C 2 0.62 1.41 0.026 52. BD ( 1) C 28- H 30 58. BD*( 1) C 2- C 3 1.57 1.16 0.038 52. BD ( 1) C 28- H 30 59. BD*( 2) C 2- C 3 3.89 0.54 0.041 53. BD ( 1) C 28- H 31 58. BD*( 1) C 2- C 3 1.55 1.16 0.038 53. BD ( 1) C 28- H 31 59. BD*( 2) C 2- C 3 4.03 0.54 0.042 53. BD ( 1) C 28- H 31 102. RY ( 2) C 2 0.70 1.37 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H20O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18010 2. CR ( 1) C 2 2.00000 -10.19303 3. CR ( 1) C 3 2.00000 -10.17829 4. CR ( 1) C 4 1.99999 -10.19059 5. CR ( 1) C 5 1.99999 -10.19165 6. CR ( 1) C 6 2.00000 -10.20615 7. CR ( 1) C 7 2.00000 -10.17781 8. CR ( 1) C 8 2.00000 -10.20526 9. CR ( 1) C 9 2.00000 -10.18537 10. CR ( 1) C 10 2.00000 -10.26287 11. CR ( 1) C 11 1.99999 -10.17932 12. CR ( 1) O 15 2.00000 -19.12044 13. CR ( 1) C 19 1.99999 -10.18433 14. CR ( 1) C 28 1.99999 -10.18206 15. LP ( 1) O 15 1.97604 -0.53172 181(v),77(v),73(r),79(v) 208(g) 16. LP ( 2) O 15 1.89010 -0.23987 79(v),77(v),184(v),73(r) 182(v) 17. BD ( 1) C 1- C 2 1.98118 -0.52186 61(v),58(g),111(v),88(v) 235(v) 18. BD ( 1) C 1- H 32 1.99061 -0.46506 60(v),103(v) 19. BD ( 1) C 1- H 33 1.98194 -0.46267 59(v),58(v),102(v) 20. BD ( 1) C 1- H 34 1.98197 -0.46256 59(v),58(v) 21. BD ( 1) C 2- C 3 1.98261 -0.60132 60(g),61(g),121(v),54(g) 62(g),91(v),235(v) 22. BD ( 2) C 2- C 3 1.94143 -0.25181 63(v),56(v),57(v),90(v) 89(v),64(v) 23. BD ( 1) C 2- C 28 1.98260 -0.52618 62(v),58(g),55(v),111(v) 91(v) 24. BD ( 1) C 3- C 4 1.98012 -0.52379 54(v),101(v),58(g),66(v) 132(v),64(g),63(g) 25. BD ( 1) C 3- H 27 1.97675 -0.46324 60(v),65(v),101(v),58(g) 121(v),54(v) 26. BD ( 1) C 4- C 5 1.96291 -0.49983 70(v),59(v),112(v),142(v) 58(v),66(g) 27. BD ( 1) C 4- H 25 1.97358 -0.45704 59(v),67(v),58(v),131(v) 28. BD ( 1) C 4- H 26 1.98126 -0.46463 62(v),68(v),131(v),88(r) 29. BD ( 1) C 5- C 6 1.97775 -0.53006 73(v),69(g),61(v),122(v) 85(v),217(v),151(v),152(v) 63(g) 30. BD ( 1) C 5- H 23 1.97759 -0.46137 69(v),64(v),70(v),121(v) 31. BD ( 1) C 5- H 24 1.97980 -0.46632 71(v),65(v),70(v),121(v) 143(v),76(r) 32. BD ( 1) C 6- C 7 1.98178 -0.60093 72(g),161(v),73(g),66(g) 74(v),71(g),131(v),217(v) 33. BD ( 2) C 6- C 7 1.83006 -0.25060 75(v),63(v),87(v),86(v) 67(v),163(v) 34. BD ( 1) C 6- C 19 1.98289 -0.53188 72(v),69(g),151(v),131(v) 68(v) 35. BD ( 1) C 7- C 8 1.97955 -0.55940 71(v),141(v),69(g),74(g) 78(v),171(v),172(v),73(g) 36. BD ( 1) C 7- H 18 1.97540 -0.45837 66(v),76(v),69(g),141(v) 71(v) 37. BD ( 1) C 8- C 9 1.98485 -0.60703 72(g),77(g),151(v),181(v) 69(v),78(g),79(v),76(g) 215(v),214(v) 38. BD ( 2) C 8- C 9 1.83646 -0.25923 81(v),70(v),153(v),75(g) 183(v) 39. BD ( 1) C 8- H 17 1.97898 -0.48343 77(v),73(v),171(v),74(g) 151(v) 40. BD ( 1) C 9- C 10 1.98538 -0.56808 76(v),74(g),161(v),191(v) 162(v),82(v),204(v) 41. BD ( 1) C 9- H 16 1.97997 -0.47872 72(v),80(v),161(v),74(g) 42. BD ( 1) C 10- C 11 1.99117 -0.54125 74(v),171(v),204(v),172(v) 43. BD ( 1) C 10- O 15 1.99632 -0.87804 77(g),78(v) 44. BD ( 2) C 10- O 15 1.97271 -0.35176 75(v),83(v),84(v),173(v) 45. BD ( 1) C 11- H 12 1.99071 -0.46650 77(v),80(v) 46. BD ( 1) C 11- H 13 1.97575 -0.47201 81(v),80(v) 47. BD ( 1) C 11- H 14 1.97581 -0.47204 81(v),80(v) 48. BD ( 1) C 19- H 20 1.99044 -0.46768 66(v),143(v) 49. BD ( 1) C 19- H 21 1.97798 -0.46827 70(v),69(v) 50. BD ( 1) C 19- H 22 1.97627 -0.46669 70(v),69(v),142(v) 51. BD ( 1) C 28- H 29 1.98967 -0.46937 54(v),65(r),103(v) 52. BD ( 1) C 28- H 30 1.98078 -0.46379 59(v),58(v) 53. BD ( 1) C 28- H 31 1.98097 -0.46409 59(v),58(v),102(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.01580 0.42696 55. BD*( 1) C 1- H 32 0.00528 0.45889 56. BD*( 1) C 1- H 33 0.01057 0.44519 57. BD*( 1) C 1- H 34 0.01059 0.44555 58. BD*( 1) C 2- C 3 0.01835 0.69356 59. BD*( 2) C 2- C 3 0.08003 0.07347 60. BD*( 1) C 2- C 28 0.02026 0.42764 61. BD*( 1) C 3- C 4 0.01569 0.44565 62. BD*( 1) C 3- H 27 0.01612 0.46975 63. BD*( 1) C 4- C 5 0.02174 0.36448 64. BD*( 1) C 4- H 25 0.01557 0.44898 65. BD*( 1) C 4- H 26 0.01469 0.45964 66. BD*( 1) C 5- C 6 0.02509 0.42641 67. BD*( 1) C 5- H 23 0.01393 0.44801 68. BD*( 1) C 5- H 24 0.01346 0.45222 69. BD*( 1) C 6- C 7 0.01828 0.66388 70. BD*( 2) C 6- C 7 0.11049 0.06329 71. BD*( 1) C 6- C 19 0.01444 0.42391 72. BD*( 1) C 7- C 8 0.01979 0.52554 73. BD*( 1) C 7- H 18 0.02121 0.50887 74. BD*( 1) C 8- C 9 0.01043 0.65023 75. BD*( 2) C 8- C 9 0.14420 0.04702 76. BD*( 1) C 8- H 17 0.01492 0.46788 77. BD*( 1) C 9- C 10 0.05924 0.46666 78. BD*( 1) C 9- H 16 0.01185 0.47150 79. BD*( 1) C 10- C 11 0.05384 0.39515 80. BD*( 1) C 10- O 15 0.01301 0.60496 81. BD*( 2) C 10- O 15 0.16723 0.03247 82. BD*( 1) C 11- H 12 0.00430 0.46913 83. BD*( 1) C 11- H 13 0.00584 0.44274 84. BD*( 1) C 11- H 14 0.00585 0.44270 85. BD*( 1) C 19- H 20 0.00521 0.46208 86. BD*( 1) C 19- H 21 0.00964 0.44292 87. BD*( 1) C 19- H 22 0.01008 0.44021 88. BD*( 1) C 28- H 29 0.00666 0.46493 89. BD*( 1) C 28- H 30 0.01022 0.44395 90. BD*( 1) C 28- H 31 0.00998 0.44342 91. RY ( 1) C 1 0.00261 0.82916 92. RY ( 2) C 1 0.00054 1.74570 93. RY ( 3) C 1 0.00026 0.97302 94. RY ( 4) C 1 0.00004 1.57803 95. RY ( 5) C 1 0.00002 1.32611 96. RY ( 6) C 1 0.00001 2.05766 97. RY ( 7) C 1 0.00000 3.40047 98. RY ( 8) C 1 0.00000 2.23828 99. RY ( 9) C 1 0.00000 1.69180 100. RY (10) C 1 0.00000 1.86981 101. RY ( 1) C 2 0.00407 1.21517 102. RY ( 2) C 2 0.00272 0.91065 103. RY ( 3) C 2 0.00252 0.93671 104. RY ( 4) C 2 0.00036 2.22007 105. RY ( 5) C 2 0.00020 1.89496 106. RY ( 6) C 2 0.00014 2.58106 107. RY ( 7) C 2 0.00008 2.68728 108. RY ( 8) C 2 0.00004 1.81682 109. RY ( 9) C 2 0.00000 1.84081 110. RY (10) C 2 0.00000 2.72794 111. RY ( 1) C 3 0.00451 1.19379 112. RY ( 2) C 3 0.00278 0.83331 113. RY ( 3) C 3 0.00144 0.87818 114. RY ( 4) C 3 0.00032 1.30914 115. RY ( 5) C 3 0.00010 2.47201 116. RY ( 6) C 3 0.00007 1.85079 117. RY ( 7) C 3 0.00003 2.50065 118. RY ( 8) C 3 0.00001 3.39391 119. RY ( 9) C 3 0.00001 1.98345 120. RY (10) C 3 0.00000 2.15388 121. RY ( 1) C 4 0.00441 1.05190 122. RY ( 2) C 4 0.00185 0.96342 123. RY ( 3) C 4 0.00059 1.48470 124. RY ( 4) C 4 0.00038 1.23504 125. RY ( 5) C 4 0.00027 1.80925 126. RY ( 6) C 4 0.00012 2.10516 127. RY ( 7) C 4 0.00005 2.24121 128. RY ( 8) C 4 0.00001 2.07405 129. RY ( 9) C 4 0.00000 2.08886 130. RY (10) C 4 0.00000 3.52951 131. RY ( 1) C 5 0.00457 1.11937 132. RY ( 2) C 5 0.00181 0.97334 133. RY ( 3) C 5 0.00049 1.54876 134. RY ( 4) C 5 0.00030 1.65143 135. RY ( 5) C 5 0.00021 1.97401 136. RY ( 6) C 5 0.00017 1.44051 137. RY ( 7) C 5 0.00004 2.27652 138. RY ( 8) C 5 0.00001 2.25037 139. RY ( 9) C 5 0.00001 2.20579 140. RY (10) C 5 0.00000 3.25237 141. RY ( 1) C 6 0.00424 1.21228 142. RY ( 2) C 6 0.00367 0.89951 143. RY ( 3) C 6 0.00245 0.98996 144. RY ( 4) C 6 0.00051 1.63143 145. RY ( 5) C 6 0.00030 2.14729 146. RY ( 6) C 6 0.00022 2.03252 147. RY ( 7) C 6 0.00009 2.10639 148. RY ( 8) C 6 0.00006 1.86478 149. RY ( 9) C 6 0.00003 3.99659 150. RY (10) C 6 0.00001 2.21400 151. RY ( 1) C 7 0.00530 1.21539 152. RY ( 2) C 7 0.00330 0.88296 153. RY ( 3) C 7 0.00088 1.14205 154. RY ( 4) C 7 0.00017 1.36835 155. RY ( 5) C 7 0.00015 1.92676 156. RY ( 6) C 7 0.00012 1.97510 157. RY ( 7) C 7 0.00005 2.95928 158. RY ( 8) C 7 0.00003 3.11867 159. RY ( 9) C 7 0.00001 1.81984 160. RY (10) C 7 0.00000 2.28877 161. RY ( 1) C 8 0.00606 1.19387 162. RY ( 2) C 8 0.00264 0.89694 163. RY ( 3) C 8 0.00083 1.88413 164. RY ( 4) C 8 0.00031 1.24365 165. RY ( 5) C 8 0.00011 0.80895 166. RY ( 6) C 8 0.00009 2.47595 167. RY ( 7) C 8 0.00007 2.51795 168. RY ( 8) C 8 0.00001 3.37449 169. RY ( 9) C 8 0.00001 1.79126 170. RY (10) C 8 0.00000 2.36100 171. RY ( 1) C 9 0.00509 1.18901 172. RY ( 2) C 9 0.00221 0.91521 173. RY ( 3) C 9 0.00099 0.67281 174. RY ( 4) C 9 0.00048 1.20870 175. RY ( 5) C 9 0.00018 1.93748 176. RY ( 6) C 9 0.00015 2.40962 177. RY ( 7) C 9 0.00003 2.12348 178. RY ( 8) C 9 0.00002 3.95228 179. RY ( 9) C 9 0.00000 1.76294 180. RY (10) C 9 0.00000 2.35331 181. RY ( 1) C 10 0.01596 0.80940 182. RY ( 2) C 10 0.00568 1.45044 183. RY ( 3) C 10 0.00219 1.52485 184. RY ( 4) C 10 0.00187 1.95225 185. RY ( 5) C 10 0.00075 1.55032 186. RY ( 6) C 10 0.00073 1.92826 187. RY ( 7) C 10 0.00017 1.89583 188. RY ( 8) C 10 0.00013 3.61704 189. RY ( 9) C 10 0.00002 1.55219 190. RY (10) C 10 0.00000 2.24387 191. RY ( 1) C 11 0.00211 0.79636 192. RY ( 2) C 11 0.00071 1.03450 193. RY ( 3) C 11 0.00029 1.58323 194. RY ( 4) C 11 0.00008 1.39486 195. RY ( 5) C 11 0.00002 2.05596 196. RY ( 6) C 11 0.00002 1.63396 197. RY ( 7) C 11 0.00001 2.89573 198. RY ( 8) C 11 0.00000 2.76117 199. RY ( 9) C 11 0.00000 1.35009 200. RY (10) C 11 0.00000 2.15670 201. RY ( 1) H 12 0.00159 0.65539 202. RY ( 1) H 13 0.00076 0.66079 203. RY ( 1) H 14 0.00077 0.66095 204. RY ( 1) O 15 0.00245 1.23978 205. RY ( 2) O 15 0.00045 1.04202 206. RY ( 3) O 15 0.00015 2.05542 207. RY ( 4) O 15 0.00009 1.46507 208. RY ( 5) O 15 0.00002 2.84530 209. RY ( 6) O 15 0.00002 2.00271 210. RY ( 7) O 15 0.00001 1.84086 211. RY ( 8) O 15 0.00000 2.58301 212. RY ( 9) O 15 0.00000 2.00619 213. RY (10) O 15 0.00000 2.66628 214. RY ( 1) H 16 0.00098 0.61237 215. RY ( 1) H 17 0.00124 0.67428 216. RY ( 1) H 18 0.00212 0.72469 217. RY ( 1) C 19 0.00277 0.80816 218. RY ( 2) C 19 0.00054 1.65887 219. RY ( 3) C 19 0.00023 0.89675 220. RY ( 4) C 19 0.00005 1.71119 221. RY ( 5) C 19 0.00002 1.45667 222. RY ( 6) C 19 0.00001 1.97123 223. RY ( 7) C 19 0.00001 1.99258 224. RY ( 8) C 19 0.00000 3.04334 225. RY ( 9) C 19 0.00000 2.12434 226. RY (10) C 19 0.00000 2.07829 227. RY ( 1) H 20 0.00077 0.67802 228. RY ( 1) H 21 0.00102 0.70064 229. RY ( 1) H 22 0.00115 0.67104 230. RY ( 1) H 23 0.00175 0.67526 231. RY ( 1) H 24 0.00134 0.73349 232. RY ( 1) H 25 0.00160 0.68085 233. RY ( 1) H 26 0.00118 0.77175 234. RY ( 1) H 27 0.00148 0.64557 235. RY ( 1) C 28 0.00237 0.84754 236. RY ( 2) C 28 0.00052 1.69747 237. RY ( 3) C 28 0.00032 0.81657 238. RY ( 4) C 28 0.00005 1.57924 239. RY ( 5) C 28 0.00003 1.15250 240. RY ( 6) C 28 0.00001 2.15335 241. RY ( 7) C 28 0.00000 2.54410 242. RY ( 8) C 28 0.00000 1.89827 243. RY ( 9) C 28 0.00000 3.11172 244. RY (10) C 28 0.00000 1.93782 245. RY ( 1) H 29 0.00067 0.72210 246. RY ( 1) H 30 0.00121 0.66827 247. RY ( 1) H 31 0.00117 0.66845 248. RY ( 1) H 32 0.00084 0.67355 249. RY ( 1) H 33 0.00125 0.66917 250. RY ( 1) H 34 0.00127 0.66901 ------------------------------- Total Lewis 104.83206 ( 98.8982%) Valence non-Lewis 1.02383 ( 0.9659%) Rydberg non-Lewis 0.14412 ( 0.1360%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06837962 1 1 0 88 0 2.000 1.168 2 68/152 0.06321322 72 161 0 528 0 0.290 0.077 3 97/2116 0.06145754 98 2423 -79 81 0 0.181 0.040 QPNRT(97/2116): D(0)=0.06837962; D(w)=0.06145754; dbmax=0.181; dbrms=0.040 Timing(sec): search=126.40; Gram matrix=214.28; minimize=5.70; other=8.49 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 9. C 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 1 0 10. C 0 0 0 0 0 0 0 0 1 0 1 0 0 0 2 0 0 11. C 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 2 0 0 0 0 2 0 0 16. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 19. C 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 6. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. C 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. C 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 16.76 2 5.61 ( C 6- C 9), C 9- C 10, ( C 10- O 15), O 15 3 3.70 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9 4 3.13 ( C 6- C 9), C 9- C 10, ( C 10- O 15), C 6 5 3.08 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10- O 15, ( O 15), H 17 6 2.48 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2 7 2.47 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15) 8 1.82 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 25 9 1.70 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), ( C 9- C 10), C 10- O 15, C 7, C 8, C 9, ( O 15) 10 1.60 ( C 6- C 9), C 9- C 10, ( C 9- H 16), ( C 10- O 15), C 6, O 15 11 1.55 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 24 12 1.54 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 23 13 1.50 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- H 18), C 8- C 9, C 5 14 1.44 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 11- H 14), C 11, H 14, ( O 15) 15 1.42 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 11- H 13), C 11, H 13, ( O 15) 16 1.39 ( C 2- C 3), C 3- C 4, ( C 4- H 25), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2 17 1.37 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 27 18 1.37 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 28 19 1.35 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 26 20 1.35 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 30), C 3 21 1.34 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3 22 1.34 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 1 23 1.34 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 31), C 3 24 1.34 25 1.31 C 6- C 7, ( C 6- C 9), ( C 7- H 18), ( C 8- H 17), C 9- C 10, ( C 10- O 15), O 15, H 18 26 1.31 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3 27 1.27 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 4 28 1.27 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 26 29 1.26 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 2, C 11, ( O 15) 30 1.22 C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- C 10), ( C 9- H 16), C 10- O 15, C 9, ( O 15), H 16 31 1.12 ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 20), H 20 32 1.06 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 33 33 1.02 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 34 34 1.01 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 30), H 30 35 0.99 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 31), H 31 36 0.95 ( C 1- C 2), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 29), H 29 37 0.93 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 9- C 11, ( C 9- H 16), ( C 10- C 11), C 10- O 15, ( O 15), H 16 38 0.91 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- O 15, C 8, C 9, ( O 15) 39 0.90 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 27 40 0.86 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 3, C 6 41 0.79 C 1- C 2, ( C 1- H 32), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, H 32 42 0.78 ( C 2- C 3), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 28 43 0.73 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 10- C 11, ( C 10- O 15), ( C 11- H 13), O 15 44 0.72 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- O 15, C 9, ( O 15), C 19 45 0.69 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 10- C 11, ( C 10- O 15), ( C 11- H 14), O 15 46 0.68 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 8, O 15 47 0.66 C 6- C 7, ( C 6- C 9), ( C 7- H 18), ( C 8- H 17), C 9- C 10, ( C 10- O 15), C 8, H 18 48 0.65 ( C 1- C 2), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 1, C 2 49 0.65 ( C 2- C 3), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 50 0.64 ( C 1- C 2), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 28- H 29), C 1 51 0.64 ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 6, C 19 52 0.63 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 17), ( C 9- C 10), C 10 53 0.63 C 6- C 7, ( C 6- C 9), ( C 7- H 18), C 8- C 9, ( C 8- H 17), H 18 54 0.60 C 5- C 6, ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 19 55 0.59 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 25 56 0.59 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 6 57 0.57 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, C 10- C 11, ( C 10- O 15), ( C 10- O 15), ( C 11- H 12), C 8, O 15 58 0.57 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 4 59 0.51 ( C 2- C 3), ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 3, C 4 60 0.46 C 1- C 2, ( C 1- H 32), ( C 2- C 28), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 28 61 0.46 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 6, C 9 62 0.46 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 5 63 0.43 ( C 4- C 5), C 5- C 6, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 4 64 0.37 ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 20), C 5 65 0.37 ( C 2- C 3), ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 66 0.36 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), O 15 67 0.34 ( C 6- C 9), C 6- C 19, ( C 19- H 22), H 22 68 0.32 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 24 69 0.31 C 4- C 5, ( C 4- H 25), ( C 5- H 23), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 23 70 0.29 ( C 6- C 9), ( C 7- C 8), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- O 15, C 7, C 8, C 9, ( O 15) 71 0.29 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8 72 0.29 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, C 9- C 10, ( C 9- H 16), ( C 10- O 15), ( C 10- O 15), C 8, O 15 73 0.29 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 21), H 21 74 0.28 ( C 1- C 2), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 2, C 3 75 0.28 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 7- C 8), ( C 7- H 18), C 8- C 9, ( C 10- C 11), C 10- O 15, C 5, C 11, ( O 15) 76 0.22 C 6- C 7, ( C 6- C 9), ( C 7- H 18), ( C 8- H 17), C 9- C 10, ( C 10- O 15), O 15, H 17 77 0.20 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 22), H 22 78 0.20 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 10- O 15, C 9, ( O 15) 79 0.17 ( C 2- C 3), C 3- C 4, ( C 4- H 25), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 2, C 11, ( O 15) 80 0.16 ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), C 8- C 9, C 6, C 7 81 0.15 C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 9- C 10, ( C 10- O 15), C 8 82 0.14 C 3- C 4, ( C 3- H 27), ( C 4- H 26), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 27 83 0.14 ( C 6- C 9), C 6- C 19, ( C 7- C 8), C 8- C 9, ( C 19- H 21), C 7 84 0.14 C 2- C 3, ( C 2- C 28), ( C 3- H 27), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), C 28 85 0.13 C 4- C 5, ( C 4- H 26), ( C 5- H 24), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 11, ( O 15), H 26 86 0.13 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, C 5 87 0.12 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, ( C 28- H 30), C 3, C 11, ( O 15) 88 0.12 C 1- C 2, ( C 1- H 33), ( C 2- C 3), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 3, C 11, ( O 15) 89 0.12 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, C 1, C 11, ( O 15) 90 0.11 ( C 2- C 3), C 2- C 28, C 6- C 7, ( C 6- C 9), ( C 7- C 8), C 8- C 9, ( C 10- C 11), C 10- O 15, ( C 28- H 31), C 3, C 11, ( O 15) 91 0.10 C 6- C 7, C 6- C 7, ( C 6- C 9), ( C 6- C 19), ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 19 others 0.37 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0275 1.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0089 0.0804 1.8618 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9649 --- 1.8086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0441 --- 0.0533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8618 0.0846 1.0313 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8086 --- 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0533 --- 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0313 0.0283 1.0419 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9987 --- 1.0309 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0325 --- 0.0111 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0419 0.0274 0.9642 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.0309 --- 0.9557 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0111 --- 0.0084 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.9642 0.0751 1.7153 0.0000 0.1810 c 0.0000 0.0000 0.0000 0.0000 0.9557 --- 1.6503 0.0000 0.1423 i 0.0000 0.0000 0.0000 0.0000 0.0084 --- 0.0650 0.0000 0.0387 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7153 0.0242 1.2746 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.6503 --- 1.2213 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 --- 0.0532 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2746 0.0559 1.6828 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2213 --- 1.5785 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0532 --- 0.1043 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.1810 0.0000 1.6828 0.0555 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.1423 0.0000 1.5785 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 0.0000 0.1043 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0611 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0895 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9597 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2203 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9339 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7210 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2128 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9540 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6951 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2589 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9583 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0253 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.9574 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7202 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.9606 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7294 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2312 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.9418 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7090 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2328 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7186 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2198 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 1.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.9875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7535 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9540 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6951 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2589 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9339 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7210 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2128 0.0000 9. C t 1.0611 0.0093 0.0000 0.0000 0.0000 0.0000 0.9597 0.0000 0.0000 c 0.9716 0.0001 0.0000 0.0000 0.0000 0.0000 0.7394 0.0000 0.0000 i 0.0895 0.0092 0.0000 0.0000 0.0000 0.0000 0.2203 0.0000 0.0000 10. C t 0.0071 0.9464 0.0000 0.0000 0.0000 1.9854 0.0000 0.0000 0.0000 c --- 0.8991 0.0000 0.0000 0.0000 1.2529 0.0000 0.0000 0.0000 i --- 0.0472 0.0000 0.0000 0.0000 0.7325 0.0000 0.0000 0.0000 11. C t 0.9464 0.0929 0.9943 0.9785 0.9787 0.0000 0.0000 0.0000 0.0000 c 0.8991 --- 0.7405 0.7422 0.7425 0.0000 0.0000 0.0000 0.0000 i 0.0472 --- 0.2537 0.2363 0.2362 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7405 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2537 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9785 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7422 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2363 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9787 0.0000 0.0000 0.0144 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7425 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2362 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 1.9854 0.0000 0.0000 0.0000 0.0000 1.9381 0.0000 0.0000 0.0000 c 1.2529 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.7325 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0330 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0260 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9479 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2085 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9418 0.9384 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7090 0.7186 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2328 0.2198 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9574 0.9606 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7202 0.7294 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2372 0.2312 0.0000 0.0000 0.0000 6. C t 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0206 0.9850 0.9958 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7415 0.7583 0.7539 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2435 0.2374 0.2407 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9850 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7415 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2435 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9958 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7583 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2374 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9946 0.0000 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7539 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2407 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0241 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 30 31 32 33 34 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.9875 0.9748 0.9759 c 0.0000 0.0000 0.0000 0.0000 0.7535 0.7439 0.7442 i 0.0000 0.0000 0.0000 0.0000 0.2340 0.2309 0.2316 2. C t 1.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. C t 0.0275 0.9841 0.9752 0.9755 0.0000 0.0000 0.0000 c --- 0.7526 0.7408 0.7421 0.0000 0.0000 0.0000 i --- 0.2315 0.2343 0.2334 0.0000 0.0000 0.0000 29. H t 0.9841 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7526 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2315 --- 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.9752 0.0000 0.0101 0.0000 0.0000 0.0000 0.0000 c 0.7408 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.2343 0.0000 --- 0.0000 0.0000 0.0000 0.0000 31. H t 0.9755 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 c 0.7421 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2334 0.0000 0.0000 --- 0.0000 0.0000 0.0000 32. H t 0.0000 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9471 3.2064 0.7406 7.9491 2. C 3.8851 3.7437 0.1413 7.9309 3. C 3.8409 3.5467 0.2942 7.8512 4. C 3.9534 3.4572 0.4962 7.9634 5. C 3.9240 3.4361 0.4879 7.9028 6. C 3.8440 3.7066 0.1374 7.8382 7. C 3.9439 3.5667 0.3772 7.9361 8. C 3.8912 3.5209 0.3703 7.8941 9. C 3.8938 3.4319 0.4619 7.8987 10. C 3.9929 3.1236 0.8692 8.0000 11. C 3.9071 3.1244 0.7827 8.0000 12. H 0.9943 0.7405 0.2537 1.9886 13. H 0.9785 0.7422 0.2363 1.9854 14. H 0.9787 0.7425 0.2362 1.9861 15. O 1.9854 1.2529 0.7325 7.8470 16. H 0.9597 0.7394 0.2203 1.9623 17. H 0.9339 0.7210 0.2128 1.9337 18. H 0.9540 0.6951 0.2589 1.9600 19. C 3.9590 3.2121 0.7469 7.9593 20. H 0.9850 0.7415 0.2435 1.9925 21. H 0.9958 0.7583 0.2374 1.9972 22. H 0.9946 0.7539 0.2407 2.0000 23. H 0.9574 0.7202 0.2372 1.9517 24. H 0.9606 0.7294 0.2312 1.9584 25. H 0.9418 0.7090 0.2328 1.9318 26. H 0.9384 0.7186 0.2198 1.9326 27. H 0.9479 0.7394 0.2085 1.9439 28. C 3.9492 3.2059 0.7433 7.9533 29. H 0.9841 0.7526 0.2315 1.9872 30. H 0.9752 0.7408 0.2343 1.9705 31. H 0.9755 0.7421 0.2334 1.9709 32. H 0.9875 0.7535 0.2340 1.9908 33. H 0.9748 0.7439 0.2309 1.9708 34. H 0.9759 0.7442 0.2316 1.9721 $NRTSTR STR ! Wgt=16.76%; rhoNL=2.10135; D(0)=0.09170 LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 9 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=5.61%; rhoNL=2.71419; D(0)=0.10421 LONE 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=3.70%; rhoNL=1.16794; D(0)=0.06838 LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=3.13%; rhoNL=3.17312; D(0)=0.11268 LONE 6 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=3.08%; rhoNL=3.09381; D(0)=0.11126 LONE 15 1 17 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 T 8 9 S 9 16 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.48%; rhoNL=2.92922; D(0)=0.10826 LONE 2 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=2.47%; rhoNL=2.08770; D(0)=0.09140 LONE 11 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.82%; rhoNL=3.02918; D(0)=0.11009 LONE 15 2 25 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 26 S 5 6 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.70%; rhoNL=3.97374; D(0)=0.12609 LONE 7 1 8 1 9 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 18 S 8 9 S 8 17 S 9 16 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.60%; rhoNL=3.77402; D(0)=0.12288 LONE 6 1 15 3 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 D 9 10 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.55%; rhoNL=3.04136; D(0)=0.11032 LONE 15 2 24 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 25 S 5 6 S 5 23 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.54%; rhoNL=3.02929; D(0)=0.11010 LONE 15 2 23 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 26 S 5 6 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.50%; rhoNL=2.82555; D(0)=0.10633 LONE 5 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 23 S 5 24 T 6 7 S 6 19 S 7 8 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.44%; rhoNL=3.05335; D(0)=0.11053 LONE 11 1 14 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.42%; rhoNL=3.05339; D(0)=0.11053 LONE 11 1 13 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.39%; rhoNL=2.78837; D(0)=0.10563 LONE 2 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 5 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.37%; rhoNL=3.02573; D(0)=0.11003 LONE 15 2 27 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 D 3 4 S 4 5 S 4 25 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.37%; rhoNL=2.86768; D(0)=0.10712 LONE 15 2 28 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 T 2 3 S 3 4 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.35%; rhoNL=3.03373; D(0)=0.11018 LONE 15 2 26 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 D 4 5 S 4 25 S 5 6 S 5 23 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.35%; rhoNL=2.75057; D(0)=0.10491 LONE 3 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 31 END END STR ! Wgt=1.34%; rhoNL=2.75340; D(0)=0.10496 LONE 3 1 15 2 END BOND D 1 2 S 1 32 S 1 34 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.34%; rhoNL=3.04894; D(0)=0.11045 LONE 1 1 15 2 END BOND S 1 32 S 1 33 S 1 34 T 2 3 S 2 28 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.34%; rhoNL=2.75198; D(0)=0.10494 LONE 3 1 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 END END STR ! Wgt=1.34%; rhoNL=3.04698; D(0)=0.11042 LONE 15 2 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 S 6 7 S 6 9 S 6 19 D 7 8 S 7 18 S 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.31%; rhoNL=4.16523; D(0)=0.12909 LONE 15 3 18 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 D 7 8 S 8 9 D 9 10 S 9 16 S 10 11 S 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.31%; rhoNL=2.75419; D(0)=0.10498 LONE 3 1 15 2 END BOND D 1 2 S 1 32 S 1 33 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.27%; rhoNL=3.03362; D(0)=0.11017 LONE 4 1 15 2 END BOND S 1 32 S 1 33 S 1 34 T 2 3 S 2 28 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.27%; rhoNL=3.03895; D(0)=0.11027 LONE 15 2 26 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 D 3 4 S 4 5 S 4 25 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.26%; rhoNL=3.84897; D(0)=0.12410 LONE 2 1 11 1 15 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 S 2 28 D 3 4 S 3 27 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.22%; rhoNL=4.03538; D(0)=0.12706 LONE 9 1 15 1 16 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 18 T 8 9 S 8 17 S 10 11 T 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.12%; rhoNL=3.11047; D(0)=0.11156 LONE 15 2 20 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 D 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 23 S 5 24 D 6 7 D 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.06%; rhoNL=3.02737; D(0)=0.11006 LONE 15 2 33 1 END BOND D 1 2 S 1 32 S 1 34 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.02%; rhoNL=3.02859; D(0)=0.11008 LONE 15 2 34 1 END BOND D 1 2 S 1 32 S 1 33 S 2 3 S 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 30 S 28 31 END END STR ! Wgt=1.01%; rhoNL=3.02854; D(0)=0.11008 LONE 15 2 30 1 END BOND S 1 2 S 1 32 S 1 33 S 1 34 S 2 3 D 2 28 S 3 4 S 3 27 S 4 5 S 4 25 S 4 26 S 5 6 S 5 23 S 5 24 D 6 7 S 6 19 S 7 8 S 7 18 D 8 9 S 8 17 S 9 10 S 9 16 S 10 11 D 10 15 S 11 12 S 11 13 S 11 14 S 19 20 S 19 21 S 19 22 S 28 29 S 28 31 END END $END NBO analysis completed in 357.28 CPU seconds (360 wall seconds) Maximum scratch memory used by NBO was 72045300 words (549.66 MB) Maximum scratch memory used by G16NBO was 104189 words (0.79 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513797/Gau-18798.EUF" Read unf file /scratch/webmo-13362/513797/Gau-18798.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title c-c pseudoionone C13H20O NAtoms= 34 NBasis= 250 NBsUse= 250 ICharg= 0 Multip= 1 NE= 106 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 34 LenBuf= 4000 NRI=1 N= 34 Recovered energy= -582.617252863 dipole= 1.003324565704 -0.603792817430 -0.251531617107 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\23-Aug-2 020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\c-c pseudoionone C13H20O\\0,1\C\C,1,1.510845825\C,2,1.342307164,1 ,120.6618662\C,3,1.504710376,2,128.7506151,1,-179.6094857,0\C,4,1.5544 79448,3,112.076625,2,116.5145851,0\C,5,1.513080215,4,112.8905366,3,-17 9.9177162,0\C,6,1.356784536,5,124.7516181,4,-94.08659825,0\C,7,1.44587 4416,6,125.2143007,5,-1.26048115,0\C,8,1.358996827,7,127.38491,6,178.3 515826,0\C,9,1.478655643,8,126.9913834,7,-0.17640363,0\C,10,1.52371607 1,9,115.4294038,8,179.6975631,0\H,11,1.091562996,10,109.6083058,9,179. 949572,0\H,11,1.097591823,10,110.6281725,9,-59.21103954,0\H,11,1.09758 4325,10,110.636773,9,59.08940005,0\O,10,1.226983206,9,124.1244277,8,-0 .25653377,0\H,9,1.088397612,8,117.6090073,7,179.774545,0\H,8,1.0892577 84,7,116.7823583,6,-1.52135789,0\H,7,1.08456216,6,119.0378105,5,178.41 91127,0\C,6,1.507061521,5,115.3607584,4,84.54106131,0\H,19,1.093549554 ,6,111.9468334,5,-175.7280287,0\H,19,1.098864734,6,111.3097283,5,-54.5 1865658,0\H,19,1.099389214,6,110.6607473,5,63.36651827,0\H,5,1.0977799 61,4,108.2641584,3,-58.88407134,0\H,5,1.095451168,4,108.6748686,3,56.0 4140629,0\H,4,1.099346975,3,109.5125701,2,-123.7866547,0\H,4,1.0946301 63,3,111.4691179,2,-6.55674584,0\H,3,1.092188657,2,117.0712499,1,-0.51 404218,0\C,2,1.50947907,1,114.306361,3,179.7428208,0\H,28,1.092349201, 2,113.4930561,1,179.313057,0\H,28,1.098922051,2,110.626318,1,-59.43478 474,0\H,28,1.098894387,2,110.5564783,1,58.05132992,0\H,1,1.094535724,2 ,111.968344,3,0.18763339,0\H,1,1.099236783,2,111.1067613,3,121.1077645 ,0\H,1,1.099207442,2,111.109433,3,-120.6979587,0\\Version=ES64L-G16Rev C.01\State=1-A\HF=-582.6172529\RMSD=3.159e-09\Dipole=-0.2645191,0.0363 453,-1.1675627\Quadrupole=8.0924769,-0.4795011,-7.6129758,2.9270779,-1 .6097072,0.526374\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 1 hours 12 minutes 20.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 32.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 17:07:04 2020.