Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513806/Gau-19789.inp" -scrdir="/scratch/webmo-13362/513806/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19790. 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; ---------------- b-ionone 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 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 11 B13 6 A12 5 D11 0 C 5 B14 4 A13 3 D12 0 C 15 B15 5 A14 4 D13 0 C 16 B16 15 A15 5 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 O 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 5 D20 0 H 15 B23 5 A22 4 D21 0 C 4 B24 3 A23 2 D22 0 H 25 B25 4 A24 3 D23 0 H 25 B26 4 A25 3 D24 0 H 25 B27 4 A26 3 D25 0 H 3 B28 2 A27 1 D26 0 H 3 B29 2 A28 1 D27 0 H 2 B30 1 A29 6 D28 0 H 2 B31 1 A30 6 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.52645 B2 1.52718 B3 1.51495 B4 1.35829 B5 1.54892 B6 1.54756 B7 1.09554 B8 1.09561 B9 1.09722 B10 1.54794 B11 1.09627 B12 1.09669 B13 1.09428 B14 1.4708 B15 1.34873 B16 1.48636 B17 1.52036 B18 1.09769 B19 1.09777 B20 1.09156 B21 1.22392 B22 1.08733 B23 1.08907 B24 1.51096 B25 1.09845 B26 1.0913 B27 1.0995 B28 1.09992 B29 1.10267 B30 1.09766 B31 1.09675 B32 1.09973 B33 1.09768 A1 109.15086 A2 113.77031 A3 122.56281 A4 122.6985 A5 109.07157 A6 111.68134 A7 111.06367 A8 110.50849 A9 111.02327 A10 111.31134 A11 109.39122 A12 112.82148 A13 122.56056 A14 127.81726 A15 120.86728 A16 116.26797 A17 110.51092 A18 110.46784 A19 109.84621 A20 122.43929 A21 121.49253 A22 117.39643 A23 112.60329 A24 109.5357 A25 113.24043 A26 111.32217 A27 110.59909 A28 109.95655 A29 110.26066 A30 110.70492 A31 108.50017 A32 111.03533 D1 46.45128 D2 -15.1486 D3 -4.09787 D4 112.02006 D5 -63.42369 D6 56.49402 D7 176.20913 D8 -128.63118 D9 52.31555 D10 171.34754 D11 -69.59686 D12 176.22434 D13 -43.16731 D14 -178.6037 D15 177.77384 D16 -58.55328 D17 59.48381 D18 -179.57531 D19 -1.98101 D20 -0.57473 D21 140.38237 D22 166.95864 D23 40.42114 D24 161.56821 D25 -76.6462 D26 168.80453 D27 -75.65022 D28 59.1104 D29 176.83254 D30 59.29028 D31 175.96656 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 1.526452 3 6 0 1.442660 0.000000 2.027453 4 6 0 2.332860 1.004869 1.325427 5 6 0 1.978953 1.606491 0.160201 6 6 0 0.678348 1.252582 -0.602894 7 6 0 -0.287871 2.459936 -0.542423 8 1 0 -0.595902 2.680733 0.485480 9 1 0 0.184538 3.362872 -0.944798 10 1 0 -1.190586 2.259822 -1.133137 11 6 0 0.974598 0.938794 -2.089460 12 1 0 1.761930 0.182321 -2.187749 13 1 0 0.069004 0.544153 -2.565779 14 1 0 1.276920 1.823609 -2.657933 15 6 0 2.805698 2.641237 -0.479376 16 6 0 3.434320 3.678767 0.110055 17 6 0 4.210625 4.657374 -0.695514 18 6 0 4.833030 5.814863 0.068896 19 1 0 4.059094 6.389270 0.594245 20 1 0 5.526279 5.441232 0.833686 21 1 0 5.368971 6.469147 -0.621160 22 8 0 4.344549 4.550690 -1.907400 23 1 0 3.367198 3.848887 1.181892 24 1 0 2.890385 2.614967 -1.564828 25 6 0 3.650278 1.209940 2.036305 26 1 0 4.027625 0.243292 2.396570 27 1 0 4.414695 1.664437 1.403822 28 1 0 3.529398 1.842177 2.927687 29 1 0 1.476886 0.199902 3.108509 30 1 0 1.882451 -1.004120 1.908257 31 1 0 -0.525297 0.885680 1.906561 32 1 0 -0.537650 -0.873744 1.914213 33 1 0 0.532598 -0.896651 -0.348954 34 1 0 -1.021994 -0.072064 -0.394006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526452 0.000000 3 C 2.488339 1.527176 0.000000 4 C 2.865093 2.548021 1.514946 0.000000 5 C 2.553964 2.892009 2.520923 1.358290 0.000000 6 C 1.546803 2.561881 3.011953 2.552880 1.548915 7 C 2.535425 3.227135 3.956044 3.531900 2.522011 8 H 2.788748 2.936844 3.704017 3.477309 2.808857 9 H 3.497943 4.177324 4.661121 3.915276 2.743323 10 H 2.794332 3.687507 4.693624 4.475948 3.485045 11 C 2.489381 3.860829 4.248457 3.675689 2.552552 12 H 2.814939 4.114964 4.231206 3.653074 2.754674 13 H 2.623755 4.128829 4.825020 4.525350 3.493914 14 H 3.467086 4.739742 5.030493 4.201488 2.912365 15 C 3.883024 4.344125 3.888212 2.481650 1.470804 16 C 5.033884 5.228198 4.601787 3.136888 2.532771 17 C 6.316980 6.660152 6.063606 4.577225 3.875628 18 C 7.561452 7.700343 7.010221 5.564689 5.085714 19 H 7.592901 7.626797 7.051425 5.701428 5.233580 20 H 7.800116 7.786315 6.907101 5.488265 5.267100 21 H 8.429802 8.676864 8.017540 6.547175 5.978978 22 O 6.574349 7.167652 6.679282 5.202971 4.305732 23 H 5.248697 5.125493 4.385516 3.029668 2.828324 24 H 4.200127 4.974776 4.673162 3.355119 2.196237 25 C 4.351439 3.879231 2.517462 1.510957 2.543688 26 H 4.693026 4.127718 2.622495 2.144662 3.325164 27 H 4.922459 4.719632 3.462985 2.185226 2.735469 28 H 4.941823 4.220631 2.925494 2.167954 3.180944 29 H 3.447315 2.173489 1.099915 2.135426 3.305009 30 H 2.862398 2.167407 1.102670 2.139766 3.143295 31 H 2.166874 1.097656 2.161457 2.919073 3.136975 32 H 2.171798 1.096747 2.167458 3.480759 3.944796 33 H 1.099733 2.145878 2.698055 3.108098 2.935456 34 H 1.097682 2.176654 3.455889 3.920622 3.482869 6 7 8 9 10 6 C 0.000000 7 C 1.547560 0.000000 8 H 2.201791 1.095545 0.000000 9 H 2.194099 1.095613 1.766379 0.000000 10 H 2.188288 1.097216 1.775031 1.772895 0.000000 11 C 1.547935 2.510184 3.482978 2.794745 2.710663 12 H 2.198038 3.477975 4.352882 3.761515 3.761059 13 H 2.173957 2.809191 3.783815 3.253630 2.565648 14 H 2.215298 2.707188 3.758080 2.549012 2.933236 15 C 2.543469 3.099518 3.536013 2.758234 4.067329 16 C 3.740327 3.970639 4.168897 3.431266 4.994866 17 C 4.906951 5.008856 5.329593 4.236420 5.925610 18 C 6.207020 6.152469 6.282485 5.352412 7.096982 19 H 6.264834 5.968901 5.952652 5.151691 6.898937 20 H 6.565896 6.677286 6.724783 6.001399 7.688046 21 H 7.015328 6.933962 7.152374 6.052441 7.810783 22 O 5.101008 5.262483 5.799196 4.432066 6.040305 23 H 4.142001 4.273403 4.189956 3.858542 5.353306 24 H 2.770292 3.342253 4.045031 2.874962 4.119078 25 C 3.974866 4.870457 4.753771 5.053063 5.880611 26 H 4.607939 5.672274 5.565103 5.972088 6.614752 27 H 4.261083 5.151196 5.194448 5.127858 6.181409 28 H 4.576146 5.195655 4.866790 5.338234 6.240430 29 H 3.939582 4.642351 4.163082 5.301305 5.417585 30 H 3.584473 4.766111 4.663117 5.485749 5.417282 31 H 2.807267 2.920990 2.290562 3.843253 3.401565 32 H 3.512227 4.148599 3.831315 5.161822 4.419491 33 H 2.169086 3.460821 3.842846 4.315057 3.680711 34 H 2.165522 2.640453 2.921120 3.682102 2.452026 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096687 1.771956 0.000000 14 H 1.094284 1.774861 1.761977 0.000000 15 C 2.973821 3.170845 4.029930 2.784204 0.000000 16 C 4.289003 4.505766 5.320831 3.969602 1.348726 17 C 5.122772 5.314976 6.129397 4.526361 2.466849 18 C 6.581949 6.800708 7.577457 6.000969 3.805599 19 H 6.813522 7.179322 7.750611 6.257988 4.095292 20 H 7.038078 7.138315 8.082055 6.582982 4.118940 21 H 7.214654 7.415466 8.183933 6.517235 4.609053 22 O 4.943229 5.082437 5.896278 4.172604 2.837839 23 H 4.989481 5.232119 5.987019 4.818223 2.129204 24 H 2.599045 2.753036 3.640105 2.103424 1.089068 25 C 4.924908 4.739672 5.869240 5.295780 3.015058 26 H 5.470755 5.114007 6.355006 5.967560 3.938820 27 H 4.956193 4.704595 5.991478 5.135059 2.662601 28 H 5.702181 5.660985 6.620979 6.022720 3.573557 29 H 5.274195 5.303952 5.856465 5.994019 4.538587 30 H 4.536612 4.266079 5.069787 5.404887 4.454413 31 H 4.268570 4.742309 4.524563 4.996229 4.457601 32 H 4.647750 4.819692 4.738015 5.610071 5.409466 33 H 2.567798 2.461017 2.684242 3.644889 4.207213 34 H 2.807628 3.321514 2.507309 3.742185 4.692602 16 17 18 19 20 16 C 0.000000 17 C 1.486359 0.000000 18 C 2.553624 1.520359 0.000000 19 H 2.823404 2.164695 1.097685 0.000000 20 H 2.829527 2.164216 1.097770 1.763162 0.000000 21 H 3.473295 2.151701 1.091557 1.788678 1.788276 22 O 2.378843 1.223922 2.396350 3.117706 3.114980 23 H 1.087327 2.211260 2.693044 2.697702 2.705262 24 H 2.057369 2.582667 4.084392 4.502537 4.548470 25 C 3.138818 4.434143 5.145379 5.391858 4.782208 26 H 4.169250 5.392456 6.091728 6.404874 5.630911 27 H 2.586985 3.661492 4.379848 4.806861 3.978047 28 H 3.364692 4.638641 5.065016 5.138248 4.617962 29 H 4.992471 6.466295 7.213234 7.162234 7.003138 30 H 5.250833 6.652257 7.654260 7.818351 7.481627 31 H 5.167914 6.589798 7.509030 7.282055 7.650209 32 H 6.305305 7.742742 8.774216 8.696191 8.821434 33 H 5.437382 6.670471 7.982026 8.149260 8.155014 34 H 5.846498 7.059660 8.315738 8.279066 8.647748 21 22 23 24 25 21 H 0.000000 22 O 2.526724 0.000000 23 H 3.758172 3.315338 0.000000 24 H 4.678526 2.445194 3.048668 0.000000 25 C 6.138020 5.214924 2.788225 3.939505 0.000000 26 H 7.047494 6.097399 3.861595 4.755085 1.098448 27 H 5.300607 4.393128 2.432760 3.469858 1.091300 28 H 6.114507 5.601659 2.664769 4.603068 1.099499 29 H 8.268143 7.232717 4.538746 5.447072 2.625535 30 H 8.625746 7.174753 5.126768 5.116252 2.836136 31 H 8.503346 7.189855 4.945428 5.167965 4.190156 32 H 9.758808 8.238026 6.171496 6.002187 4.679250 33 H 8.815871 6.828855 5.735728 4.401019 4.455010 34 H 9.147868 7.242928 6.092809 4.888524 5.420338 26 27 28 29 30 26 H 0.000000 27 H 1.776239 0.000000 28 H 1.756914 1.771300 0.000000 29 H 2.648586 3.698857 2.634875 0.000000 30 H 2.529082 3.713208 3.442830 1.747786 0.000000 31 H 4.624053 5.026205 4.289305 2.433866 3.060816 32 H 4.724634 5.588254 4.994420 2.576317 2.423617 33 H 4.588309 4.970118 5.217122 3.748087 2.632233 34 H 5.778011 5.983745 5.950893 4.311145 3.821641 31 32 33 34 31 H 0.000000 32 H 1.759483 0.000000 33 H 3.063200 2.503573 0.000000 34 H 2.540982 2.491014 1.760321 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 2.948030 -0.665607 -0.104087 2 6 0 3.231630 0.652940 0.610799 3 6 0 2.395336 1.759396 -0.028447 4 6 0 0.945877 1.378609 -0.250101 5 6 0 0.511012 0.093017 -0.194457 6 6 0 1.469678 -1.106553 0.008349 7 6 0 1.207575 -1.733909 1.398553 8 1 0 1.433168 -1.031619 2.208562 9 1 0 0.158563 -2.031676 1.504743 10 1 0 1.827837 -2.627862 1.539997 11 6 0 1.235454 -2.192946 -1.069145 12 1 0 1.271244 -1.767084 -2.078681 13 1 0 2.023151 -2.952633 -0.997507 14 1 0 0.278598 -2.710188 -0.949371 15 6 0 -0.908132 -0.269110 -0.329209 16 6 0 -1.973371 0.337331 0.233425 17 6 0 -3.349210 -0.181115 0.015377 18 6 0 -4.466938 0.550877 0.740886 19 1 0 -4.296932 0.534604 1.825204 20 1 0 -4.494233 1.605912 0.438801 21 1 0 -5.425842 0.081316 0.513922 22 8 0 -3.581489 -1.145220 -0.701933 23 1 0 -1.857213 1.199657 0.885484 24 1 0 -1.144864 -1.162206 -0.905756 25 6 0 0.077108 2.569080 -0.583284 26 1 0 0.618147 3.239343 -1.264909 27 1 0 -0.870056 2.293736 -1.050190 28 1 0 -0.148492 3.163010 0.314073 29 1 0 2.425821 2.671379 0.585696 30 1 0 2.834870 2.051750 -0.996548 31 1 0 2.983530 0.568437 1.676704 32 1 0 4.298297 0.902095 0.556061 33 1 0 3.205355 -0.548707 -1.166881 34 1 0 3.586673 -1.469567 0.284099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063381 0.4029245 0.3315807 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 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 **** 9 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 **** 10 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 **** 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 908.1705894837 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= 1.43D-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) = -582.636231699 A.U. after 15 cycles NFock= 15 Conv=0.53D-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 -- -19.12258 -10.26497 -10.20238 -10.20093 -10.19990 Alpha occ. eigenvalues -- -10.19185 -10.18848 -10.18621 -10.18280 -10.18234 Alpha occ. eigenvalues -- -10.18210 -10.17936 -10.17364 -10.17256 -1.02101 Alpha occ. eigenvalues -- -0.85406 -0.79444 -0.78922 -0.75461 -0.72986 Alpha occ. eigenvalues -- -0.68832 -0.68295 -0.67583 -0.62193 -0.58487 Alpha occ. eigenvalues -- -0.56460 -0.51876 -0.50127 -0.47806 -0.45813 Alpha occ. eigenvalues -- -0.45460 -0.44474 -0.43284 -0.42855 -0.42477 Alpha occ. eigenvalues -- -0.42216 -0.40368 -0.40116 -0.39701 -0.39339 Alpha occ. eigenvalues -- -0.37961 -0.37137 -0.36725 -0.35366 -0.35290 Alpha occ. eigenvalues -- -0.34788 -0.34486 -0.32083 -0.31203 -0.29933 Alpha occ. eigenvalues -- -0.28003 -0.23872 -0.22242 Alpha virt. eigenvalues -- -0.05501 0.02876 0.07579 0.08338 0.09732 Alpha virt. eigenvalues -- 0.11143 0.11696 0.12547 0.13462 0.14093 Alpha virt. eigenvalues -- 0.15227 0.15656 0.16028 0.16443 0.16925 Alpha virt. eigenvalues -- 0.17648 0.18376 0.18575 0.19174 0.19848 Alpha virt. eigenvalues -- 0.20524 0.20821 0.21345 0.22620 0.23162 Alpha virt. eigenvalues -- 0.23609 0.25123 0.25731 0.26168 0.27526 Alpha virt. eigenvalues -- 0.28140 0.31184 0.32294 0.34301 0.38764 Alpha virt. eigenvalues -- 0.40571 0.46801 0.48790 0.50087 0.51052 Alpha virt. eigenvalues -- 0.51655 0.53459 0.54070 0.54374 0.54883 Alpha virt. eigenvalues -- 0.56878 0.57990 0.60065 0.60796 0.62083 Alpha virt. eigenvalues -- 0.62587 0.63514 0.63916 0.64210 0.66195 Alpha virt. eigenvalues -- 0.66997 0.68789 0.69909 0.70502 0.71912 Alpha virt. eigenvalues -- 0.73623 0.74303 0.76174 0.76789 0.78128 Alpha virt. eigenvalues -- 0.79425 0.81127 0.81971 0.82663 0.83171 Alpha virt. eigenvalues -- 0.83752 0.85228 0.86381 0.87719 0.88529 Alpha virt. eigenvalues -- 0.88935 0.89729 0.91007 0.91533 0.92270 Alpha virt. eigenvalues -- 0.92772 0.93125 0.93187 0.94452 0.94663 Alpha virt. eigenvalues -- 0.95102 0.95620 0.97201 0.98165 0.99422 Alpha virt. eigenvalues -- 1.00324 1.01549 1.02394 1.04730 1.05220 Alpha virt. eigenvalues -- 1.07770 1.09798 1.11562 1.15965 1.16954 Alpha virt. eigenvalues -- 1.17816 1.24370 1.26356 1.27522 1.31203 Alpha virt. eigenvalues -- 1.37180 1.38095 1.41121 1.43137 1.44157 Alpha virt. eigenvalues -- 1.45389 1.46360 1.53396 1.55211 1.57015 Alpha virt. eigenvalues -- 1.60914 1.64431 1.67785 1.67887 1.70120 Alpha virt. eigenvalues -- 1.70640 1.73872 1.75294 1.79294 1.80444 Alpha virt. eigenvalues -- 1.81329 1.81990 1.83822 1.83976 1.87017 Alpha virt. eigenvalues -- 1.88913 1.90835 1.91866 1.93067 1.93350 Alpha virt. eigenvalues -- 1.95835 1.97913 1.98170 2.00751 2.02293 Alpha virt. eigenvalues -- 2.04214 2.05062 2.06501 2.08776 2.10383 Alpha virt. eigenvalues -- 2.13284 2.14499 2.16561 2.16865 2.21276 Alpha virt. eigenvalues -- 2.22167 2.23465 2.24202 2.26177 2.28195 Alpha virt. eigenvalues -- 2.29297 2.32047 2.32976 2.34540 2.37421 Alpha virt. eigenvalues -- 2.38746 2.39232 2.40490 2.41927 2.44890 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0.000757 5 C -0.056984 -0.001313 -0.007983 0.005198 -0.052162 -0.000879 6 C 0.367644 -0.030214 -0.027133 -0.029119 0.371675 -0.029602 7 C 5.176319 0.365465 0.366227 0.361510 -0.062023 0.005836 8 H 0.365465 0.574401 -0.029533 -0.029881 0.005827 -0.000194 9 H 0.366227 -0.029533 0.563739 -0.029326 -0.005186 -0.000032 10 H 0.361510 -0.029881 -0.029326 0.583976 -0.004924 -0.000037 11 C -0.062023 0.005827 -0.005186 -0.004924 5.178483 0.365043 12 H 0.005836 -0.000194 -0.000032 -0.000037 0.365043 0.571605 13 H -0.003924 -0.000088 -0.000185 0.003607 0.364229 -0.028882 14 H -0.005104 -0.000019 0.003911 0.000099 0.363858 -0.030882 15 C -0.003862 -0.000645 0.008062 0.000021 -0.006445 -0.000230 16 C -0.000619 0.000123 0.000756 0.000008 0.000594 -0.000013 17 C -0.000030 0.000002 0.000050 0.000000 -0.000015 -0.000002 18 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 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0.000000 3 C -0.000016 -0.000008 0.008554 -0.000021 0.000000 -0.000000 4 C 0.000014 -0.000291 -0.049480 -0.012734 0.000204 -0.000004 5 C 0.004703 -0.007622 0.333814 -0.026685 0.005175 -0.000063 6 C -0.030141 -0.023991 -0.070517 0.003147 -0.000084 0.000001 7 C -0.003924 -0.005104 -0.003862 -0.000619 -0.000030 0.000000 8 H -0.000088 -0.000019 -0.000645 0.000123 0.000002 -0.000000 9 H -0.000185 0.003911 0.008062 0.000756 0.000050 -0.000002 10 H 0.003607 0.000099 0.000021 0.000008 0.000000 0.000000 11 C 0.364229 0.363858 -0.006445 0.000594 -0.000015 -0.000000 12 H -0.028882 -0.030882 -0.000230 -0.000013 -0.000002 0.000000 13 H 0.579962 -0.030062 0.000172 -0.000011 -0.000000 0.000000 14 H -0.030062 0.565121 0.001963 0.000386 -0.000013 -0.000000 15 C 0.000172 0.001963 5.087837 0.554307 -0.003794 0.008634 16 C -0.000011 0.000386 0.554307 5.295551 0.299071 -0.130251 17 C -0.000000 -0.000013 -0.003794 0.299071 4.457062 0.325597 18 C 0.000000 -0.000000 0.008634 -0.130251 0.325597 5.366989 19 H 0.000000 0.000000 -0.000293 0.003983 -0.021873 0.350629 20 H 0.000000 0.000000 -0.000336 0.004124 -0.021733 0.350213 21 H 0.000000 0.000000 -0.000174 0.005765 -0.018955 0.348027 22 O -0.000000 -0.000029 0.000966 -0.100588 0.589270 -0.084307 23 H 0.000000 -0.000002 -0.053109 0.352336 -0.036483 0.000655 24 H -0.000126 0.003310 0.350957 -0.063539 -0.007243 0.001211 25 C 0.000003 0.000002 -0.024539 -0.003288 -0.000111 -0.000004 26 H -0.000000 -0.000000 0.000209 0.000500 0.000004 -0.000000 27 H -0.000000 -0.000001 0.006804 0.008999 0.000177 -0.000051 28 H 0.000000 -0.000000 0.001184 -0.001772 -0.000037 0.000005 29 H 0.000000 -0.000000 -0.000087 -0.000021 -0.000000 0.000000 30 H -0.000005 0.000000 -0.000314 0.000013 0.000000 -0.000000 31 H -0.000008 0.000004 -0.000154 0.000002 -0.000000 -0.000000 32 H -0.000010 0.000002 0.000010 -0.000000 0.000000 -0.000000 33 H -0.000234 0.000152 -0.000111 0.000001 -0.000000 -0.000000 34 H 0.004572 -0.000183 -0.000129 0.000001 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000034 2 C -0.000000 -0.000000 0.000000 0.000000 0.000003 0.000021 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000127 -0.000192 4 C 0.000001 -0.000002 0.000000 -0.000001 0.001297 0.003395 5 C -0.000007 -0.000000 0.000001 0.001037 -0.004587 -0.038280 6 C -0.000000 0.000000 -0.000000 0.000004 -0.000046 -0.006683 7 C 0.000000 0.000000 -0.000000 0.000001 -0.000005 -0.000479 8 H -0.000000 -0.000000 0.000000 0.000000 0.000016 0.000041 9 H 0.000000 -0.000000 0.000000 -0.000013 0.000012 0.000237 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 11 C 0.000000 0.000000 0.000000 -0.000012 0.000006 0.004748 12 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000276 13 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000126 14 H 0.000000 0.000000 0.000000 -0.000029 -0.000002 0.003310 15 C -0.000293 -0.000336 -0.000174 0.000966 -0.053109 0.350957 16 C 0.003983 0.004124 0.005765 -0.100588 0.352336 -0.063539 17 C -0.021873 -0.021733 -0.018955 0.589270 -0.036483 -0.007243 18 C 0.350629 0.350213 0.348027 -0.084307 0.000655 0.001211 19 H 0.549006 -0.028004 -0.021732 0.001426 0.000752 -0.000034 20 H -0.028004 0.550304 -0.021727 0.001410 0.000612 -0.000033 21 H -0.021732 -0.021727 0.525812 0.006633 -0.000047 -0.000014 22 O 0.001426 0.001410 0.006633 8.027087 0.003122 0.020610 23 H 0.000752 0.000612 -0.000047 0.003122 0.599601 0.006048 24 H -0.000034 -0.000033 -0.000014 0.020610 0.006048 0.555430 25 C 0.000000 0.000003 -0.000000 0.000004 0.001247 0.000194 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000113 0.000027 27 H 0.000000 0.000048 0.000000 -0.000029 -0.001488 -0.000064 28 H -0.000001 -0.000001 -0.000000 0.000000 0.001030 -0.000024 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000003 0.000010 31 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000013 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.000088 -0.000057 -0.000000 0.000028 0.005398 -0.005755 2 C 0.005181 0.000374 -0.000144 -0.000251 -0.034578 -0.030048 3 C -0.082323 -0.003029 0.004586 -0.000184 0.369192 0.351760 4 C 0.353798 -0.037218 -0.025265 -0.027067 -0.041094 -0.029538 5 C -0.035301 0.000077 -0.006060 -0.001742 0.000921 -0.003951 6 C 0.006978 -0.000068 0.000053 -0.000173 0.000274 0.001035 7 C -0.000170 -0.000003 -0.000006 0.000023 0.000074 -0.000060 8 H -0.000028 0.000001 -0.000000 -0.000004 -0.000026 0.000013 9 H 0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000000 10 H 0.000003 0.000000 0.000000 -0.000000 -0.000002 0.000003 11 C -0.000133 0.000010 0.000004 -0.000003 -0.000007 0.000104 12 H -0.000038 -0.000002 -0.000004 0.000001 0.000002 -0.000022 13 H 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000005 14 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 C -0.024539 0.000209 0.006804 0.001184 -0.000087 -0.000314 16 C -0.003288 0.000500 0.008999 -0.001772 -0.000021 0.000013 17 C -0.000111 0.000004 0.000177 -0.000037 -0.000000 0.000000 18 C -0.000004 -0.000000 -0.000051 0.000005 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 -0.000001 -0.000000 0.000000 20 H 0.000003 -0.000000 0.000048 -0.000001 -0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 O 0.000004 -0.000000 -0.000029 0.000000 0.000000 -0.000000 23 H 0.001247 0.000113 -0.001488 0.001030 -0.000001 0.000003 24 H 0.000194 0.000027 -0.000064 -0.000024 -0.000000 0.000010 25 C 5.219817 0.365589 0.358772 0.360441 -0.003100 -0.001181 26 H 0.365589 0.579512 -0.024597 -0.036059 -0.000973 0.004813 27 H 0.358772 -0.024597 0.540467 -0.030017 0.000060 -0.000124 28 H 0.360441 -0.036059 -0.030017 0.577024 0.003391 -0.000291 29 H -0.003100 -0.000973 0.000060 0.003391 0.603140 -0.039658 30 H -0.001181 0.004813 -0.000124 -0.000291 -0.039658 0.601395 31 H -0.000020 0.000007 -0.000001 0.000018 -0.005196 0.005498 32 H -0.000160 0.000002 0.000003 -0.000004 -0.001287 -0.005404 33 H -0.000087 -0.000005 -0.000000 0.000002 0.000111 0.003993 34 H 0.000008 -0.000000 -0.000000 0.000000 -0.000159 -0.000106 31 32 33 34 1 C -0.040741 -0.031232 0.368300 0.360598 2 C 0.377252 0.365262 -0.043318 -0.031949 3 C -0.039966 -0.030626 -0.004711 0.004906 4 C -0.001879 0.003754 0.000418 0.000489 5 C -0.000121 0.000691 -0.003007 0.004398 6 C -0.004981 0.003965 -0.038181 -0.031065 7 C 0.001650 -0.000020 0.006133 -0.007673 8 H 0.005162 -0.000110 -0.000032 0.000031 9 H -0.000183 0.000003 -0.000191 0.000062 10 H 0.000152 -0.000013 0.000018 0.004697 11 C 0.000149 -0.000135 -0.006482 -0.004132 12 H -0.000000 -0.000003 0.005193 -0.000124 13 H -0.000008 -0.000010 -0.000234 0.004572 14 H 0.000004 0.000002 0.000152 -0.000183 15 C -0.000154 0.000010 -0.000111 -0.000129 16 C 0.000002 -0.000000 0.000001 0.000001 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000013 -0.000005 25 C -0.000020 -0.000160 -0.000087 0.000008 26 H 0.000007 0.000002 -0.000005 -0.000000 27 H -0.000001 0.000003 -0.000000 -0.000000 28 H 0.000018 -0.000004 0.000002 0.000000 29 H -0.005196 -0.001287 0.000111 -0.000159 30 H 0.005498 -0.005404 0.003993 -0.000106 31 H 0.597827 -0.036879 0.005932 -0.003181 32 H -0.036879 0.606342 -0.003834 -0.003395 33 H 0.005932 -0.003834 0.614867 -0.036393 34 H -0.003181 -0.003395 -0.036393 0.608916 Mulliken charges: 1 1 C -0.270790 2 C -0.272665 3 C -0.325304 4 C 0.107140 5 C 0.084644 6 C 0.038773 7 C -0.448122 8 H 0.144114 9 H 0.151346 10 H 0.139291 11 C -0.461986 12 H 0.147140 13 H 0.142804 14 H 0.154147 15 C -0.154407 16 C -0.190055 17 C 0.433757 18 C -0.537280 19 H 0.166146 20 H 0.165123 21 H 0.176413 22 O -0.466592 23 H 0.129044 24 H 0.170184 25 C -0.521470 26 H 0.150772 27 H 0.167877 28 H 0.154482 29 H 0.143626 30 H 0.147816 31 H 0.139656 32 H 0.133079 33 H 0.131482 34 H 0.129815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009494 2 C 0.000070 3 C -0.033862 4 C 0.107140 5 C 0.084644 6 C 0.038773 7 C -0.013371 11 C -0.017894 15 C 0.015777 16 C -0.061011 17 C 0.433757 18 C -0.029598 22 O -0.466592 25 C -0.048339 Electronic spatial extent (au): = 3539.6970 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1728 Y= 2.2635 Z= 1.3773 Tot= 3.4266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2002 YY= -85.6826 ZZ= -87.2906 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8091 YY= 1.7086 ZZ= 0.1006 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2963 YYY= 2.7768 ZZZ= -1.2211 XYY= 6.1912 XXY= 28.4636 XXZ= 20.5664 XZZ= -2.4327 YZZ= 1.7216 YYZ= 1.4038 XYZ= 4.2925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3218.5158 YYYY= -1152.0270 ZZZZ= -380.6772 XXXY= -85.4311 XXXZ= -72.6808 YYYX= 2.5526 YYYZ= 1.2795 ZZZX= 0.7203 ZZZY= 5.1350 XXYY= -749.5090 XXZZ= -607.0426 YYZZ= -259.6603 XXYZ= -24.7305 YYXZ= -5.0032 ZZXY= 3.4688 N-N= 9.081705894837D+02 E-N=-3.166699854180D+03 KE= 5.769435251505D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.122579 29.026718 2 O -10.264972 15.886010 3 O -10.202383 15.892950 4 O -10.200934 15.882586 5 O -10.199902 15.880623 6 O -10.191854 15.883559 7 O -10.188483 15.884763 8 O -10.186210 15.880117 9 O -10.182795 15.880839 10 O -10.182342 15.885119 11 O -10.182098 15.881975 12 O -10.179360 15.885270 13 O -10.173642 15.882496 14 O -10.172564 15.882646 15 O -1.021009 2.631691 16 O -0.854060 1.362768 17 O -0.794442 1.495233 18 O -0.789221 1.389508 19 O -0.754615 1.507410 20 O -0.729861 1.443903 21 O -0.688321 1.446370 22 O -0.682950 1.320271 23 O -0.675834 1.406087 24 O -0.621934 1.429835 25 O -0.584871 1.416786 26 O -0.564597 1.401724 27 O -0.518760 1.482697 28 O -0.501270 1.162743 29 O -0.478065 1.093489 30 O -0.458127 1.381153 31 O -0.454605 1.082977 32 O -0.444742 1.201453 33 O -0.432840 1.057080 34 O -0.428548 1.086370 35 O -0.424765 0.995584 36 O -0.422157 1.301715 37 O -0.403682 1.056175 38 O -0.401164 1.109781 39 O -0.397010 1.428238 40 O -0.393386 1.259454 41 O -0.379611 1.245881 42 O -0.371366 1.141237 43 O -0.367247 1.350398 44 O -0.353662 1.295040 45 O -0.352902 1.427326 46 O -0.347879 1.236655 47 O -0.344857 1.285156 48 O -0.320828 1.234474 49 O -0.312033 1.413819 50 O -0.299333 1.462213 51 O -0.280028 1.350854 52 O -0.238720 2.196555 53 O -0.222422 1.365990 54 V -0.055012 1.548258 55 V 0.028759 1.566959 56 V 0.075787 1.360594 57 V 0.083381 1.029419 58 V 0.097324 0.936589 59 V 0.111426 1.029157 60 V 0.116962 0.959335 61 V 0.125470 1.001086 62 V 0.134617 1.013766 63 V 0.140928 1.036538 64 V 0.152269 1.078690 65 V 0.156558 1.043842 66 V 0.160281 1.022536 67 V 0.164432 1.041544 68 V 0.169248 0.985471 69 V 0.176482 1.061366 70 V 0.183760 1.145752 71 V 0.185746 1.218414 72 V 0.191739 1.138111 73 V 0.198482 1.252606 74 V 0.205237 1.274242 75 V 0.208212 1.234446 76 V 0.213445 1.513827 77 V 0.226196 1.616600 78 V 0.231625 1.421529 79 V 0.236092 1.657294 80 V 0.251231 1.644977 81 V 0.257313 1.547967 82 V 0.261681 1.669289 83 V 0.275260 1.447584 84 V 0.281399 1.448905 85 V 0.311839 2.029741 86 V 0.322936 1.648858 87 V 0.343011 1.553709 88 V 0.387640 1.882581 89 V 0.405712 1.857447 90 V 0.468007 1.879110 91 V 0.487903 1.733050 92 V 0.500874 1.768715 93 V 0.510520 1.894870 94 V 0.516552 1.927486 95 V 0.534592 2.280843 96 V 0.540703 1.995605 97 V 0.543743 1.907592 98 V 0.548826 1.875447 99 V 0.568777 1.981644 100 V 0.579899 2.131154 101 V 0.600651 2.226378 102 V 0.607958 2.316849 103 V 0.620826 2.166878 104 V 0.625869 2.326423 105 V 0.635140 2.281284 106 V 0.639165 2.188434 107 V 0.642096 2.402651 108 V 0.661952 2.299570 109 V 0.669965 2.183424 110 V 0.687891 2.464273 111 V 0.699094 3.061320 112 V 0.705018 2.530500 113 V 0.719116 2.326346 114 V 0.736227 2.503205 115 V 0.743028 2.193455 116 V 0.761740 2.432451 117 V 0.767891 2.383868 118 V 0.781280 2.332038 119 V 0.794254 2.196546 120 V 0.811267 2.497203 121 V 0.819710 2.428726 122 V 0.826633 2.599851 123 V 0.831712 2.501959 124 V 0.837524 2.517132 125 V 0.852275 2.576369 126 V 0.863815 2.562993 127 V 0.877192 2.532200 128 V 0.885286 2.528252 129 V 0.889347 2.469654 130 V 0.897285 2.555023 131 V 0.910074 2.503941 132 V 0.915326 2.555984 133 V 0.922702 2.547277 134 V 0.927719 2.344532 135 V 0.931254 2.502953 136 V 0.931868 2.494989 137 V 0.944517 2.588685 138 V 0.946635 2.588959 139 V 0.951018 2.615702 140 V 0.956203 2.629882 141 V 0.972014 2.595421 142 V 0.981650 2.398221 143 V 0.994219 2.574065 144 V 1.003242 2.633698 145 V 1.015489 2.600705 146 V 1.023944 3.069465 147 V 1.047300 2.530584 148 V 1.052197 2.450268 149 V 1.077697 2.489539 150 V 1.097984 2.463162 151 V 1.115624 2.342512 152 V 1.159647 2.398947 153 V 1.169543 2.469209 154 V 1.178163 2.542587 155 V 1.243703 2.597346 156 V 1.263557 2.831983 157 V 1.275216 2.456347 158 V 1.312026 2.593343 159 V 1.371804 2.525181 160 V 1.380949 2.514647 161 V 1.411214 2.570072 162 V 1.431370 2.616750 163 V 1.441569 2.576339 164 V 1.453893 2.591641 165 V 1.463602 2.581117 166 V 1.533965 2.752399 167 V 1.552111 2.702131 168 V 1.570152 2.755803 169 V 1.609140 2.777270 170 V 1.644312 2.845199 171 V 1.677854 2.923264 172 V 1.678870 2.871451 173 V 1.701197 2.895352 174 V 1.706399 2.936551 175 V 1.738722 3.062147 176 V 1.752945 3.125020 177 V 1.792939 2.966181 178 V 1.804442 3.096825 179 V 1.813292 3.024312 180 V 1.819905 3.159229 181 V 1.838223 3.187799 182 V 1.839756 3.258947 183 V 1.870170 3.273229 184 V 1.889126 3.277447 185 V 1.908346 3.206130 186 V 1.918656 3.197936 187 V 1.930673 3.176219 188 V 1.933500 3.226784 189 V 1.958348 3.238170 190 V 1.979128 3.304531 191 V 1.981704 3.347642 192 V 2.007508 3.303639 193 V 2.022929 3.296798 194 V 2.042137 3.306252 195 V 2.050620 3.370461 196 V 2.065012 3.483857 197 V 2.087759 3.364123 198 V 2.103825 3.386996 199 V 2.132844 3.462331 200 V 2.144990 3.460401 201 V 2.165608 3.528065 202 V 2.168654 3.567834 203 V 2.212761 3.539542 204 V 2.221674 3.567049 205 V 2.234651 3.589620 206 V 2.242015 3.665668 207 V 2.261766 3.645941 208 V 2.281952 3.634370 209 V 2.292974 3.674743 210 V 2.320466 3.796040 211 V 2.329761 3.733591 212 V 2.345402 3.817135 213 V 2.374213 3.835380 214 V 2.387460 3.797083 215 V 2.392319 3.757092 216 V 2.404902 3.717362 217 V 2.419275 3.759612 218 V 2.448899 3.837858 219 V 2.470907 3.876816 220 V 2.517794 3.951554 221 V 2.545462 3.949113 222 V 2.581737 4.076507 223 V 2.636244 4.067126 224 V 2.649914 4.168007 225 V 2.652600 4.090862 226 V 2.693189 4.356355 227 V 2.706303 4.275685 228 V 2.731214 4.316818 229 V 2.739874 4.293326 230 V 2.797892 4.391708 231 V 2.837623 4.445719 232 V 2.882432 4.740020 233 V 2.968041 4.967663 234 V 3.041746 4.793920 235 V 3.082776 4.936127 236 V 3.215295 4.982113 237 V 3.970477 10.257220 238 V 4.116901 10.215051 239 V 4.176501 10.250434 240 V 4.202887 10.532704 241 V 4.223793 10.350649 242 V 4.251623 10.380210 243 V 4.290336 10.284634 244 V 4.323399 10.373342 245 V 4.345048 10.376118 246 V 4.412509 10.464541 247 V 4.489476 10.362454 248 V 4.541627 10.392191 249 V 4.632918 10.501113 250 V 4.732346 10.661639 Total kinetic energy from orbitals= 5.769435251505D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513806/Gau-19790.EIn" output file "/scratch/webmo-13362/513806/Gau-19790.EOu" message file "/scratch/webmo-13362/513806/Gau-19790.EMs" fchk file "/scratch/webmo-13362/513806/Gau-19790.EFC" mat. el file "/scratch/webmo-13362/513806/Gau-19790.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513806/Gau-19790.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 68 to matrix element file. Write BOND TYPES from file 0 offset 0 length 68 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: b-ionone C13H20O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17932 2 C 1 s Val( 2s) 1.02530 -0.14705 3 C 1 s Ryd( 3s) 0.00090 1.54552 4 C 1 s Ryd( 4s) 0.00004 4.28461 5 C 1 px Val( 2p) 1.08655 -0.05169 6 C 1 px Ryd( 3p) 0.00216 0.68266 7 C 1 py Val( 2p) 1.12378 -0.05662 8 C 1 py Ryd( 3p) 0.00307 0.83614 9 C 1 pz Val( 2p) 1.20603 -0.07382 10 C 1 pz Ryd( 3p) 0.00369 0.87431 11 C 1 dxy Ryd( 3d) 0.00097 2.12440 12 C 1 dxz Ryd( 3d) 0.00050 1.98729 13 C 1 dyz Ryd( 3d) 0.00066 2.10829 14 C 1 dx2y2 Ryd( 3d) 0.00069 2.17809 15 C 1 dz2 Ryd( 3d) 0.00136 2.17584 16 C 2 s Cor( 1s) 1.99999 -10.18230 17 C 2 s Val( 2s) 1.02961 -0.15100 18 C 2 s Ryd( 3s) 0.00048 1.47459 19 C 2 s Ryd( 4s) 0.00004 4.32723 20 C 2 px Val( 2p) 1.19584 -0.07061 21 C 2 px Ryd( 3p) 0.00418 0.86305 22 C 2 py Val( 2p) 1.03700 -0.04062 23 C 2 py Ryd( 3p) 0.00175 0.64511 24 C 2 pz Val( 2p) 1.18005 -0.06649 25 C 2 pz Ryd( 3p) 0.00186 0.71119 26 C 2 dxy Ryd( 3d) 0.00063 2.09413 27 C 2 dxz Ryd( 3d) 0.00041 1.97598 28 C 2 dyz Ryd( 3d) 0.00056 2.12191 29 C 2 dx2y2 Ryd( 3d) 0.00102 2.16327 30 C 2 dz2 Ryd( 3d) 0.00140 2.18034 31 C 3 s Cor( 1s) 1.99999 -10.18844 32 C 3 s Val( 2s) 1.03272 -0.15479 33 C 3 s Ryd( 3s) 0.00063 1.48293 34 C 3 s Ryd( 4s) 0.00004 4.32296 35 C 3 px Val( 2p) 1.06240 -0.04755 36 C 3 px Ryd( 3p) 0.00161 0.65707 37 C 3 py Val( 2p) 1.16257 -0.06970 38 C 3 py Ryd( 3p) 0.00287 0.72478 39 C 3 pz Val( 2p) 1.21248 -0.08189 40 C 3 pz Ryd( 3p) 0.00192 0.81635 41 C 3 dxy Ryd( 3d) 0.00052 2.17636 42 C 3 dxz Ryd( 3d) 0.00073 2.01924 43 C 3 dyz Ryd( 3d) 0.00116 2.16273 44 C 3 dx2y2 Ryd( 3d) 0.00093 2.18433 45 C 3 dz2 Ryd( 3d) 0.00086 2.05871 46 C 4 s Cor( 1s) 2.00000 -10.20089 47 C 4 s Val( 2s) 0.88585 -0.06490 48 C 4 s Ryd( 3s) 0.00056 1.06768 49 C 4 s Ryd( 4s) 0.00006 4.28984 50 C 4 px Val( 2p) 1.03615 -0.01346 51 C 4 px Ryd( 3p) 0.00355 1.05871 52 C 4 py Val( 2p) 1.07223 0.00635 53 C 4 py Ryd( 3p) 0.00214 0.91920 54 C 4 pz Val( 2p) 0.95613 -0.08761 55 C 4 pz Ryd( 3p) 0.00250 0.74044 56 C 4 dxy Ryd( 3d) 0.00077 2.38884 57 C 4 dxz Ryd( 3d) 0.00037 1.96347 58 C 4 dyz Ryd( 3d) 0.00091 2.01549 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.40741 60 C 4 dz2 Ryd( 3d) 0.00046 2.20657 61 C 5 s Cor( 1s) 2.00000 -10.19184 62 C 5 s Val( 2s) 0.87241 -0.04541 63 C 5 s Ryd( 3s) 0.00147 1.09024 64 C 5 s Ryd( 4s) 0.00006 4.36419 65 C 5 px Val( 2p) 1.05373 -0.00747 66 C 5 px Ryd( 3p) 0.00401 1.15851 67 C 5 py Val( 2p) 1.09263 -0.00249 68 C 5 py Ryd( 3p) 0.00359 1.02244 69 C 5 pz Val( 2p) 1.03994 -0.09061 70 C 5 pz Ryd( 3p) 0.00426 0.78901 71 C 5 dxy Ryd( 3d) 0.00078 2.40071 72 C 5 dxz Ryd( 3d) 0.00031 1.97790 73 C 5 dyz Ryd( 3d) 0.00077 2.01771 74 C 5 dx2y2 Ryd( 3d) 0.00090 2.47330 75 C 5 dz2 Ryd( 3d) 0.00054 2.27258 76 C 6 s Cor( 1s) 1.99999 -10.20232 77 C 6 s Val( 2s) 0.91435 -0.11462 78 C 6 s Ryd( 3s) 0.00029 2.04528 79 C 6 s Ryd( 4s) 0.00003 4.14570 80 C 6 px Val( 2p) 1.04489 -0.04850 81 C 6 px Ryd( 3p) 0.00247 0.89868 82 C 6 py Val( 2p) 1.04068 -0.04755 83 C 6 py Ryd( 3p) 0.00320 0.91498 84 C 6 pz Val( 2p) 1.04839 -0.05280 85 C 6 pz Ryd( 3p) 0.00226 0.91526 86 C 6 dxy Ryd( 3d) 0.00085 2.25144 87 C 6 dxz Ryd( 3d) 0.00052 2.01226 88 C 6 dyz Ryd( 3d) 0.00091 2.28014 89 C 6 dx2y2 Ryd( 3d) 0.00063 2.24058 90 C 6 dz2 Ryd( 3d) 0.00086 2.26496 91 C 7 s Cor( 1s) 1.99999 -10.17252 92 C 7 s Val( 2s) 1.09901 -0.17448 93 C 7 s Ryd( 3s) 0.00062 1.44758 94 C 7 s Ryd( 4s) 0.00002 4.16410 95 C 7 px Val( 2p) 1.24364 -0.07810 96 C 7 px Ryd( 3p) 0.00207 0.73956 97 C 7 py Val( 2p) 1.21141 -0.07354 98 C 7 py Ryd( 3p) 0.00185 0.71665 99 C 7 pz Val( 2p) 1.10811 -0.05596 100 C 7 pz Ryd( 3p) 0.00161 0.61557 101 C 7 dxy Ryd( 3d) 0.00108 2.08695 102 C 7 dxz Ryd( 3d) 0.00025 1.91598 103 C 7 dyz Ryd( 3d) 0.00113 2.16263 104 C 7 dx2y2 Ryd( 3d) 0.00089 2.03747 105 C 7 dz2 Ryd( 3d) 0.00101 2.16763 106 H 8 s Val( 1s) 0.76712 0.10656 107 H 8 s Ryd( 2s) 0.00085 0.71525 108 H 9 s Val( 1s) 0.76006 0.10953 109 H 9 s Ryd( 2s) 0.00089 0.71186 110 H 10 s Val( 1s) 0.76824 0.10131 111 H 10 s Ryd( 2s) 0.00102 0.68777 112 C 11 s Cor( 1s) 1.99999 -10.17360 113 C 11 s Val( 2s) 1.09767 -0.17555 114 C 11 s Ryd( 3s) 0.00052 1.45220 115 C 11 s Ryd( 4s) 0.00002 4.15682 116 C 11 px Val( 2p) 1.24550 -0.08100 117 C 11 px Ryd( 3p) 0.00194 0.76221 118 C 11 py Val( 2p) 1.16160 -0.06628 119 C 11 py Ryd( 3p) 0.00181 0.69444 120 C 11 pz Val( 2p) 1.16166 -0.06705 121 C 11 pz Ryd( 3p) 0.00197 0.66174 122 C 11 dxy Ryd( 3d) 0.00150 2.20212 123 C 11 dxz Ryd( 3d) 0.00014 1.88171 124 C 11 dyz Ryd( 3d) 0.00090 2.15181 125 C 11 dx2y2 Ryd( 3d) 0.00044 1.97388 126 C 11 dz2 Ryd( 3d) 0.00135 2.17444 127 H 12 s Val( 1s) 0.76197 0.10576 128 H 12 s Ryd( 2s) 0.00093 0.68117 129 H 13 s Val( 1s) 0.76234 0.10279 130 H 13 s Ryd( 2s) 0.00096 0.68755 131 H 14 s Val( 1s) 0.76311 0.10901 132 H 14 s Ryd( 2s) 0.00079 0.73052 133 C 15 s Cor( 1s) 2.00000 -10.19986 134 C 15 s Val( 2s) 0.96435 -0.08940 135 C 15 s Ryd( 3s) 0.00148 1.11007 136 C 15 s Ryd( 4s) 0.00007 4.24663 137 C 15 px Val( 2p) 1.06012 0.01142 138 C 15 px Ryd( 3p) 0.00459 0.89457 139 C 15 py Val( 2p) 1.10931 -0.06666 140 C 15 py Ryd( 3p) 0.00442 0.94917 141 C 15 pz Val( 2p) 0.98845 -0.08186 142 C 15 pz Ryd( 3p) 0.00121 0.75109 143 C 15 dxy Ryd( 3d) 0.00075 2.29678 144 C 15 dxz Ryd( 3d) 0.00081 2.15467 145 C 15 dyz Ryd( 3d) 0.00085 2.10099 146 C 15 dx2y2 Ryd( 3d) 0.00083 2.33600 147 C 15 dz2 Ryd( 3d) 0.00048 2.00912 148 C 16 s Cor( 1s) 2.00000 -10.18619 149 C 16 s Val( 2s) 0.99910 -0.10673 150 C 16 s Ryd( 3s) 0.00136 1.07936 151 C 16 s Ryd( 4s) 0.00008 4.23776 152 C 16 px Val( 2p) 1.07699 -0.01631 153 C 16 px Ryd( 3p) 0.00314 0.80953 154 C 16 py Val( 2p) 1.14441 -0.06770 155 C 16 py Ryd( 3p) 0.00310 0.96224 156 C 16 pz Val( 2p) 1.10640 -0.08313 157 C 16 pz Ryd( 3p) 0.00231 0.81931 158 C 16 dxy Ryd( 3d) 0.00062 2.23047 159 C 16 dxz Ryd( 3d) 0.00047 2.11662 160 C 16 dyz Ryd( 3d) 0.00094 2.16646 161 C 16 dx2y2 Ryd( 3d) 0.00084 2.26066 162 C 16 dz2 Ryd( 3d) 0.00049 1.99564 163 C 17 s Cor( 1s) 2.00000 -10.26494 164 C 17 s Val( 2s) 0.85684 -0.09922 165 C 17 s Ryd( 3s) 0.00409 1.25209 166 C 17 s Ryd( 4s) 0.00020 3.76653 167 C 17 px Val( 2p) 0.99691 -0.00610 168 C 17 px Ryd( 3p) 0.00493 0.85015 169 C 17 py Val( 2p) 0.78664 -0.00113 170 C 17 py Ryd( 3p) 0.01219 0.75928 171 C 17 pz Val( 2p) 0.78216 -0.04284 172 C 17 pz Ryd( 3p) 0.00754 0.72443 173 C 17 dxy Ryd( 3d) 0.00221 2.28356 174 C 17 dxz Ryd( 3d) 0.00148 2.12779 175 C 17 dyz Ryd( 3d) 0.00103 2.33063 176 C 17 dx2y2 Ryd( 3d) 0.00147 2.29321 177 C 17 dz2 Ryd( 3d) 0.00146 2.14502 178 C 18 s Cor( 1s) 1.99999 -10.18276 179 C 18 s Val( 2s) 1.13834 -0.20187 180 C 18 s Ryd( 3s) 0.00026 1.36443 181 C 18 s Ryd( 4s) 0.00002 4.17707 182 C 18 px Val( 2p) 1.18740 -0.08159 183 C 18 px Ryd( 3p) 0.00157 0.63534 184 C 18 py Val( 2p) 1.21835 -0.08674 185 C 18 py Ryd( 3p) 0.00105 0.62242 186 C 18 pz Val( 2p) 1.21336 -0.08770 187 C 18 pz Ryd( 3p) 0.00058 0.61361 188 C 18 dxy Ryd( 3d) 0.00077 2.03805 189 C 18 dxz Ryd( 3d) 0.00058 1.94659 190 C 18 dyz Ryd( 3d) 0.00038 1.97467 191 C 18 dx2y2 Ryd( 3d) 0.00111 2.12620 192 C 18 dz2 Ryd( 3d) 0.00130 2.15881 193 H 19 s Val( 1s) 0.75195 0.08608 194 H 19 s Ryd( 2s) 0.00077 0.65832 195 H 20 s Val( 1s) 0.75239 0.08538 196 H 20 s Ryd( 2s) 0.00078 0.65856 197 H 21 s Val( 1s) 0.74296 0.11324 198 H 21 s Ryd( 2s) 0.00161 0.65371 199 O 22 s Cor( 1s) 2.00000 -19.12248 200 O 22 s Val( 2s) 1.69986 -0.64838 201 O 22 s Ryd( 3s) 0.00042 1.91168 202 O 22 s Ryd( 4s) 0.00003 3.62583 203 O 22 px Val( 2p) 1.86513 -0.23913 204 O 22 px Ryd( 3p) 0.00257 1.20893 205 O 22 py Val( 2p) 1.51162 -0.24825 206 O 22 py Ryd( 3p) 0.00034 1.18362 207 O 22 pz Val( 2p) 1.46794 -0.23781 208 O 22 pz Ryd( 3p) 0.00049 1.12271 209 O 22 dxy Ryd( 3d) 0.00216 2.08095 210 O 22 dxz Ryd( 3d) 0.00128 1.97574 211 O 22 dyz Ryd( 3d) 0.00346 2.39802 212 O 22 dx2y2 Ryd( 3d) 0.00255 2.12151 213 O 22 dz2 Ryd( 3d) 0.00248 1.97398 214 H 23 s Val( 1s) 0.77027 0.10002 215 H 23 s Ryd( 2s) 0.00099 0.65480 216 H 24 s Val( 1s) 0.74856 0.11935 217 H 24 s Ryd( 2s) 0.00269 0.73534 218 C 25 s Cor( 1s) 1.99999 -10.18206 219 C 25 s Val( 2s) 1.10069 -0.18092 220 C 25 s Ryd( 3s) 0.00026 1.31263 221 C 25 s Ryd( 4s) 0.00002 4.26279 222 C 25 px Val( 2p) 1.21058 -0.07676 223 C 25 px Ryd( 3p) 0.00211 0.66605 224 C 25 py Val( 2p) 1.14847 -0.06811 225 C 25 py Ryd( 3p) 0.00144 0.59750 226 C 25 pz Val( 2p) 1.23444 -0.08723 227 C 25 pz Ryd( 3p) 0.00050 0.69997 228 C 25 dxy Ryd( 3d) 0.00090 2.17074 229 C 25 dxz Ryd( 3d) 0.00093 2.04800 230 C 25 dyz Ryd( 3d) 0.00131 2.12950 231 C 25 dx2y2 Ryd( 3d) 0.00056 2.07555 232 C 25 dz2 Ryd( 3d) 0.00052 1.94915 233 H 26 s Val( 1s) 0.76019 0.09304 234 H 26 s Ryd( 2s) 0.00113 0.68087 235 H 27 s Val( 1s) 0.74946 0.11181 236 H 27 s Ryd( 2s) 0.00094 0.73434 237 H 28 s Val( 1s) 0.75841 0.08785 238 H 28 s Ryd( 2s) 0.00103 0.68432 239 H 29 s Val( 1s) 0.75188 0.09801 240 H 29 s Ryd( 2s) 0.00139 0.67447 241 H 30 s Val( 1s) 0.75506 0.09174 242 H 30 s Ryd( 2s) 0.00176 0.68647 243 H 31 s Val( 1s) 0.76786 0.10352 244 H 31 s Ryd( 2s) 0.00148 0.71578 245 H 32 s Val( 1s) 0.75586 0.10824 246 H 32 s Ryd( 2s) 0.00122 0.65521 247 H 33 s Val( 1s) 0.76494 0.10149 248 H 33 s Ryd( 2s) 0.00165 0.70231 249 H 34 s Val( 1s) 0.75806 0.10755 250 H 34 s Ryd( 2s) 0.00135 0.68465 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.45569 1.99999 4.44166 0.01404 6.45569 C 2 -0.45481 1.99999 4.44250 0.01232 6.45481 C 3 -0.48144 1.99999 4.47018 0.01128 6.48144 C 4 0.03745 2.00000 3.95037 0.01218 5.96255 C 5 -0.07538 2.00000 4.05870 0.01669 6.07538 C 6 -0.06032 1.99999 4.04831 0.01202 6.06032 C 7 -0.67268 1.99999 4.66217 0.01052 6.67268 H 8 0.23203 0.00000 0.76712 0.00085 0.76797 H 9 0.23905 0.00000 0.76006 0.00089 0.76095 H 10 0.23073 0.00000 0.76824 0.00102 0.76927 C 11 -0.67701 1.99999 4.66643 0.01059 6.67701 H 12 0.23710 0.00000 0.76197 0.00093 0.76290 H 13 0.23670 0.00000 0.76234 0.00096 0.76330 H 14 0.23610 0.00000 0.76311 0.00079 0.76390 C 15 -0.13772 2.00000 4.12224 0.01549 6.13772 C 16 -0.34024 2.00000 4.32690 0.01334 6.34024 C 17 0.54086 2.00000 3.42255 0.03660 5.45914 C 18 -0.76504 1.99999 4.75744 0.00760 6.76504 H 19 0.24728 0.00000 0.75195 0.00077 0.75272 H 20 0.24683 0.00000 0.75239 0.00078 0.75317 H 21 0.25543 0.00000 0.74296 0.00161 0.74457 O 22 -0.56031 2.00000 6.54454 0.01577 8.56031 H 23 0.22875 0.00000 0.77027 0.00099 0.77125 H 24 0.24875 0.00000 0.74856 0.00269 0.75125 C 25 -0.70273 1.99999 4.69417 0.00856 6.70273 H 26 0.23868 0.00000 0.76019 0.00113 0.76132 H 27 0.24960 0.00000 0.74946 0.00094 0.75040 H 28 0.24056 0.00000 0.75841 0.00103 0.75944 H 29 0.24673 0.00000 0.75188 0.00139 0.75327 H 30 0.24319 0.00000 0.75506 0.00176 0.75681 H 31 0.23067 0.00000 0.76786 0.00148 0.76933 H 32 0.24291 0.00000 0.75586 0.00122 0.75709 H 33 0.23341 0.00000 0.76494 0.00165 0.76659 H 34 0.24059 0.00000 0.75806 0.00135 0.75941 ==================================================================== * Total * 0.00000 27.99993 77.77885 0.22122 106.00000 Natural Population --------------------------------------------------------- Core 27.99993 ( 99.9998% of 28) Valence 77.77885 ( 99.7165% of 78) Natural Minimal Basis 105.77878 ( 99.7913% of 106) Natural Rydberg Basis 0.22122 ( 0.2087% of 106) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 3.42)3p( 0.01) C 2 [core]2s( 1.03)2p( 3.41)3p( 0.01) C 3 [core]2s( 1.03)2p( 3.44)3p( 0.01) C 4 [core]2s( 0.89)2p( 3.06)3p( 0.01) C 5 [core]2s( 0.87)2p( 3.19)3p( 0.01) C 6 [core]2s( 0.91)2p( 3.13)3p( 0.01) C 7 [core]2s( 1.10)2p( 3.56)3p( 0.01) H 8 1s( 0.77) H 9 1s( 0.76) H 10 1s( 0.77) C 11 [core]2s( 1.10)2p( 3.57)3p( 0.01) H 12 1s( 0.76) H 13 1s( 0.76) H 14 1s( 0.76) C 15 [core]2s( 0.96)2p( 3.16)3p( 0.01) C 16 [core]2s( 1.00)2p( 3.33)3p( 0.01) C 17 [core]2s( 0.86)2p( 2.57)3p( 0.02)3d( 0.01) C 18 [core]2s( 1.14)2p( 3.62) H 19 1s( 0.75) H 20 1s( 0.75) H 21 1s( 0.74) O 22 [core]2s( 1.70)2p( 4.84)3d( 0.01) H 23 1s( 0.77) H 24 1s( 0.75) C 25 [core]2s( 1.10)2p( 3.59) H 26 1s( 0.76) H 27 1s( 0.75) H 28 1s( 0.76) H 29 1s( 0.75) H 30 1s( 0.76) H 31 1s( 0.77) 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 1.90 102.36958 3.63042 14 35 0 4 3 5 2 2 1.88 103.29284 2.70716 14 35 0 4 2 3 3 2 1.87 104.12625 1.87375 14 36 0 3 1 3 4 2 1.85 104.92304 1.07696 14 37 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99993 (100.000% of 28) Valence Lewis 76.92311 ( 98.619% of 78) ================== ============================= Total Lewis 104.92304 ( 98.984% of 106) ----------------------------------------------------- Valence non-Lewis 0.92656 ( 0.874% of 106) Rydberg non-Lewis 0.15040 ( 0.142% of 106) ================== ============================= Total non-Lewis 1.07696 ( 1.016% 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. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (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 9. (2.00000) CR ( 1) C 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 1) O 22 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 1) C 25 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.97814) LP ( 1) O 22 s( 57.81%)p 0.73( 42.15%)d 0.00( 0.05%) 0.0000 0.7603 0.0071 0.0006 -0.1438 -0.0006 -0.5090 -0.0002 -0.3764 0.0000 -0.0065 -0.0043 -0.0181 0.0095 0.0008 16. (1.88612) LP ( 2) O 22 s( 0.02%)p99.99( 99.81%)d11.26( 0.17%) 0.0000 0.0116 0.0042 -0.0001 0.9706 0.0119 -0.0978 -0.0008 -0.2151 -0.0022 0.0304 0.0213 -0.0095 0.0122 -0.0093 17. (1.98441) BD ( 1) C 1- C 2 ( 50.10%) 0.7078* C 1 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0000 0.5212 -0.0101 -0.0027 0.1650 0.0277 0.7282 -0.0007 0.4115 0.0078 0.0053 0.0027 0.0164 -0.0141 -0.0035 ( 49.90%) 0.7064* C 2 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5202 -0.0059 -0.0021 -0.1438 0.0250 -0.7458 -0.0128 -0.3887 0.0021 0.0070 0.0048 0.0160 -0.0128 -0.0032 18. (1.97245) BD ( 1) C 1- C 6 ( 49.04%) 0.7003* C 1 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5242 -0.0021 -0.0021 -0.8170 0.0033 -0.2286 -0.0115 0.0684 -0.0035 0.0089 -0.0035 -0.0008 0.0177 -0.0120 ( 50.96%) 0.7138* C 6 s( 25.59%)p 2.91( 74.37%)d 0.00( 0.05%) 0.0000 0.5058 0.0009 -0.0004 0.8197 -0.0021 0.2625 -0.0127 -0.0518 -0.0061 0.0103 -0.0028 -0.0009 0.0151 -0.0110 19. (1.98132) BD ( 1) C 1- H 33 ( 61.82%) 0.7863* C 1 s( 22.32%)p 3.48( 77.59%)d 0.00( 0.09%) 0.0000 0.4723 0.0072 0.0022 0.2048 0.0174 0.0961 -0.0131 -0.8510 0.0074 0.0017 -0.0110 -0.0063 0.0006 0.0271 ( 38.18%) 0.6179* H 33 s(100.00%) 1.0000 0.0027 20. (1.98198) BD ( 1) C 1- H 34 ( 62.12%) 0.7881* C 1 s( 22.95%)p 3.35( 76.96%)d 0.00( 0.09%) 0.0000 0.4791 0.0016 0.0018 0.5120 0.0088 -0.6378 0.0100 0.3167 -0.0158 -0.0214 0.0107 -0.0136 -0.0052 -0.0089 ( 37.88%) 0.6155* H 34 s(100.00%) 1.0000 0.0020 21. (1.98377) BD ( 1) C 2- C 3 ( 49.37%) 0.7027* C 2 s( 26.70%)p 2.74( 73.25%)d 0.00( 0.05%) 0.0000 0.5167 -0.0082 -0.0020 -0.4610 0.0117 0.6307 0.0247 -0.3485 0.0025 -0.0155 0.0107 -0.0119 -0.0030 -0.0048 ( 50.63%) 0.7115* C 3 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0000 0.5296 -0.0096 -0.0023 0.4663 0.0161 -0.6108 0.0144 0.3576 0.0115 -0.0138 0.0080 -0.0121 -0.0053 -0.0056 22. (1.98120) BD ( 1) C 2- H 31 ( 61.72%) 0.7856* C 2 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 0.4773 0.0086 0.0017 -0.2047 0.0226 -0.0707 0.0057 0.8507 0.0005 0.0010 -0.0127 -0.0039 0.0013 0.0262 ( 38.28%) 0.6187* H 31 s(100.00%) 1.0000 0.0027 23. (1.98188) BD ( 1) C 2- H 32 ( 62.19%) 0.7886* C 2 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) 0.0000 0.4836 0.0031 0.0017 0.8503 -0.0115 0.1986 -0.0045 -0.0496 0.0160 0.0114 -0.0034 -0.0007 0.0222 -0.0142 ( 37.81%) 0.6149* H 32 s(100.00%) 1.0000 0.0016 24. (1.97646) BD ( 1) C 3- C 4 ( 49.89%) 0.7064* C 3 s( 27.53%)p 2.63( 72.41%)d 0.00( 0.06%) 0.0000 0.5247 -0.0068 -0.0017 -0.8088 -0.0087 -0.2342 0.0100 -0.1222 -0.0021 0.0114 0.0055 0.0018 0.0171 -0.0113 ( 50.11%) 0.7079* C 4 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) 0.0000 0.5528 0.0045 0.0014 0.8037 -0.0082 0.1855 0.0106 0.1154 -0.0029 0.0079 0.0060 0.0008 0.0150 -0.0133 25. (1.97301) BD ( 1) C 3- H 29 ( 62.32%) 0.7894* C 3 s( 22.53%)p 3.43( 77.38%)d 0.00( 0.08%) 0.0000 0.4747 0.0051 0.0019 0.0225 0.0123 0.7221 -0.0049 0.5016 -0.0095 0.0001 -0.0009 0.0236 -0.0169 -0.0016 ( 37.68%) 0.6138* H 29 s(100.00%) 1.0000 0.0025 26. (1.96908) BD ( 1) C 3- H 30 ( 62.22%) 0.7888* C 3 s( 21.86%)p 3.57( 78.06%)d 0.00( 0.09%) 0.0000 0.4675 0.0082 0.0017 0.3560 0.0058 0.2221 0.0102 -0.7773 0.0091 0.0050 -0.0163 -0.0115 0.0017 0.0209 ( 37.78%) 0.6146* H 30 s(100.00%) 1.0000 0.0036 27. (1.97654) BD ( 1) C 4- C 5 ( 49.56%) 0.7040* C 4 s( 38.01%)p 1.63( 61.93%)d 0.00( 0.06%) 0.0000 0.6165 -0.0057 -0.0028 -0.2769 -0.0078 -0.7235 -0.0044 0.1381 -0.0028 0.0122 -0.0008 -0.0045 -0.0157 -0.0133 ( 50.44%) 0.7102* C 5 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 0.6128 -0.0126 -0.0023 0.2386 0.0000 0.7486 0.0160 0.0783 -0.0045 0.0105 0.0009 0.0009 -0.0160 -0.0135 28. (1.87416) BD ( 2) C 4- C 5 ( 47.43%) 0.6887* C 4 s( 0.33%)p99.99( 99.59%)d 0.22( 0.07%) 0.0000 0.0575 -0.0039 -0.0003 0.1437 -0.0022 -0.1909 -0.0006 -0.9689 0.0083 -0.0015 0.0082 0.0250 -0.0051 -0.0028 ( 52.57%) 0.7251* C 5 s( 0.43%)p99.99( 99.52%)d 0.13( 0.05%) 0.0000 0.0654 -0.0029 -0.0003 0.1550 -0.0041 0.0002 0.0046 -0.9854 0.0070 0.0029 -0.0034 -0.0227 0.0024 0.0018 29. (1.98217) BD ( 1) C 4- C 25 ( 50.46%) 0.7104* C 4 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0000 0.5571 0.0002 0.0012 -0.5060 0.0008 0.6365 -0.0014 -0.1674 -0.0002 -0.0155 0.0054 -0.0070 -0.0049 -0.0115 ( 49.54%) 0.7038* C 25 s( 28.88%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 0.5373 -0.0084 -0.0025 0.4663 0.0038 -0.6751 -0.0042 0.1932 -0.0025 -0.0194 0.0051 -0.0079 -0.0063 -0.0099 30. (1.95868) BD ( 1) C 5- C 6 ( 50.31%) 0.7093* C 5 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) 0.0000 0.5555 0.0138 0.0012 0.5233 -0.0125 -0.6343 0.0168 0.1191 -0.0030 -0.0151 0.0030 -0.0041 -0.0039 -0.0141 ( 49.69%) 0.7049* C 6 s( 25.08%)p 2.99( 74.86%)d 0.00( 0.06%) 0.0000 0.5008 0.0003 0.0011 -0.5317 0.0016 0.6719 -0.0047 -0.1201 -0.0041 -0.0199 0.0033 -0.0042 -0.0047 -0.0114 31. (1.97458) BD ( 1) C 5- C 15 ( 50.40%) 0.7099* C 5 s( 31.05%)p 2.22( 68.89%)d 0.00( 0.06%) 0.0000 0.5572 -0.0031 0.0010 -0.8027 -0.0037 -0.1910 -0.0020 -0.0893 -0.0050 0.0089 0.0043 -0.0004 0.0165 -0.0138 ( 49.60%) 0.7043* C 15 s( 34.59%)p 1.89( 65.35%)d 0.00( 0.06%) 0.0000 0.5881 0.0015 -0.0019 0.7750 -0.0034 0.2174 -0.0092 0.0737 -0.0102 0.0102 0.0039 0.0040 0.0177 -0.0125 32. (1.97209) BD ( 1) C 6- C 7 ( 51.15%) 0.7152* C 6 s( 24.56%)p 3.07( 75.40%)d 0.00( 0.05%) 0.0000 0.4955 -0.0005 -0.0004 -0.1458 0.0023 -0.3444 -0.0034 0.7836 0.0062 0.0026 -0.0066 -0.0129 -0.0024 0.0152 ( 48.85%) 0.6989* C 7 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 0.5366 -0.0009 -0.0035 0.1424 -0.0004 0.3471 -0.0025 -0.7555 0.0020 0.0026 -0.0061 -0.0153 -0.0029 0.0168 33. (1.97240) BD ( 1) C 6- C 11 ( 51.25%) 0.7159* C 6 s( 24.77%)p 3.04( 75.18%)d 0.00( 0.05%) 0.0000 0.4977 -0.0017 -0.0007 -0.1530 0.0044 -0.6002 0.0025 -0.6068 -0.0033 0.0045 0.0051 0.0180 -0.0083 0.0048 ( 48.75%) 0.6982* C 11 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.06%) 0.0000 0.5365 -0.0017 -0.0035 0.1083 0.0011 0.5983 -0.0033 0.5847 0.0009 0.0033 0.0043 0.0203 -0.0097 0.0054 34. (1.98991) BD ( 1) C 7- H 8 ( 61.65%) 0.7852* C 7 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 0.4878 -0.0009 0.0009 0.1868 -0.0059 0.5625 -0.0121 0.6399 0.0124 0.0073 0.0078 0.0243 -0.0100 0.0087 ( 38.35%) 0.6193* H 8 s(100.00%) 1.0000 0.0007 35. (1.98902) BD ( 1) C 7- H 9 ( 61.98%) 0.7872* C 7 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 0.4883 -0.0001 0.0010 -0.8353 0.0042 -0.2371 -0.0050 0.0801 0.0171 0.0132 -0.0038 -0.0011 0.0222 -0.0144 ( 38.02%) 0.6166* H 9 s(100.00%) 1.0000 0.0009 36. (1.98903) BD ( 1) C 7- H 10 ( 61.59%) 0.7848* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 0.4847 0.0002 0.0010 0.4958 -0.0076 -0.7111 -0.0028 0.1108 0.0168 -0.0242 0.0031 -0.0048 -0.0085 -0.0142 ( 38.41%) 0.6197* H 10 s(100.00%) 1.0000 0.0011 37. (1.99039) BD ( 1) C 11- H 12 ( 61.90%) 0.7868* C 11 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 0.4867 0.0002 0.0010 0.0285 -0.0031 0.3428 -0.0173 -0.8022 -0.0080 0.0007 -0.0019 -0.0189 -0.0043 0.0223 ( 38.10%) 0.6173* H 12 s(100.00%) 1.0000 0.0008 38. (1.98782) BD ( 1) C 11- H 13 ( 61.85%) 0.7864* C 11 s( 23.37%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4834 0.0001 0.0010 0.6304 -0.0099 -0.6036 -0.0095 0.0577 -0.0148 -0.0254 0.0035 -0.0027 0.0015 -0.0146 ( 38.15%) 0.6177* H 13 s(100.00%) 1.0000 0.0010 39. (1.99035) BD ( 1) C 11- H 14 ( 61.87%) 0.7866* C 11 s( 24.09%)p 3.15( 75.82%)d 0.00( 0.09%) 0.0000 0.4908 -0.0003 0.0009 -0.7673 0.0062 -0.3988 -0.0134 0.1001 -0.0145 0.0209 -0.0058 -0.0028 0.0144 -0.0141 ( 38.13%) 0.6175* H 14 s(100.00%) 1.0000 0.0008 40. (1.98164) BD ( 1) C 15- C 16 ( 50.17%) 0.7083* C 15 s( 37.87%)p 1.64( 62.06%)d 0.00( 0.07%) 0.0000 0.6150 -0.0216 -0.0010 -0.6090 -0.0198 0.4117 0.0042 0.2823 0.0127 -0.0157 -0.0136 0.0107 0.0076 -0.0076 ( 49.83%) 0.7059* C 16 s( 38.29%)p 1.61( 61.64%)d 0.00( 0.06%) 0.0000 0.6185 -0.0186 -0.0019 0.6230 0.0242 -0.3010 -0.0074 -0.3701 -0.0025 -0.0139 -0.0148 0.0107 0.0092 -0.0058 41. (1.85365) BD ( 2) C 15- C 16 ( 45.17%) 0.6721* C 15 s( 0.11%)p99.99( 99.82%)d 0.62( 0.07%) 0.0000 0.0329 -0.0006 -0.0002 0.0496 -0.0055 -0.5479 0.0111 0.8339 -0.0026 0.0120 -0.0139 0.0040 0.0063 0.0167 ( 54.83%) 0.7405* C 16 s( 0.11%)p99.99( 99.85%)d 0.41( 0.04%) 0.0000 0.0321 -0.0061 0.0001 0.1280 0.0032 -0.6195 0.0114 0.7733 -0.0123 -0.0084 0.0072 -0.0036 -0.0065 -0.0159 42. (1.97316) BD ( 1) C 15- H 24 ( 62.83%) 0.7927* C 15 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 0.5232 0.0165 0.0026 -0.1579 -0.0024 -0.6940 0.0136 -0.4674 -0.0006 0.0087 0.0051 0.0227 -0.0142 -0.0049 ( 37.17%) 0.6097* H 24 s(100.00%) 1.0000 0.0059 43. (1.98346) BD ( 1) C 16- C 17 ( 51.56%) 0.7180* C 16 s( 32.04%)p 2.12( 67.90%)d 0.00( 0.06%) 0.0000 0.5661 0.0005 -0.0013 -0.7665 -0.0069 -0.2777 0.0086 -0.1191 0.0058 0.0139 0.0058 0.0048 0.0151 -0.0124 ( 48.44%) 0.6960* C 17 s( 34.92%)p 1.86( 65.01%)d 0.00( 0.06%) 0.0000 0.5908 0.0135 -0.0016 0.7591 -0.0052 0.2557 -0.0023 0.0925 -0.0008 0.0154 0.0075 0.0005 0.0144 -0.0107 44. (1.98195) BD ( 1) C 16- H 23 ( 61.65%) 0.7852* C 16 s( 29.53%)p 2.38( 70.39%)d 0.00( 0.08%) 0.0000 0.5433 0.0111 0.0035 0.0811 -0.0012 0.6688 -0.0067 0.5000 0.0005 0.0036 0.0021 0.0243 -0.0134 -0.0002 ( 38.35%) 0.6192* H 23 s(100.00%) 1.0000 0.0023 45. (1.99120) BD ( 1) C 17- C 18 ( 48.46%) 0.6962* C 17 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 0.5829 0.0152 -0.0005 -0.6222 -0.0056 0.3656 -0.0171 0.3718 -0.0124 -0.0159 -0.0146 0.0086 0.0043 -0.0022 ( 51.54%) 0.7179* C 18 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0000 0.5242 -0.0038 -0.0028 0.6280 -0.0028 -0.4077 -0.0066 -0.4047 -0.0048 -0.0160 -0.0157 0.0078 0.0080 -0.0040 46. (1.99634) BD ( 1) C 17- O 22 ( 34.09%) 0.5838* C 17 s( 30.95%)p 2.23( 68.88%)d 0.01( 0.17%) 0.0000 0.5547 -0.0429 0.0049 -0.1523 -0.0194 -0.6521 -0.0544 -0.4853 -0.0400 0.0100 0.0086 0.0305 -0.0236 0.0029 ( 65.91%) 0.8119* O 22 s( 42.16%)p 1.36( 57.54%)d 0.01( 0.31%) 0.0000 0.6492 -0.0127 -0.0011 0.1508 -0.0006 0.5964 -0.0086 0.4436 -0.0066 0.0151 0.0120 0.0425 -0.0295 0.0021 47. (1.97500) BD ( 2) C 17- O 22 ( 33.07%) 0.5751* C 17 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0003 -0.0002 0.0000 -0.1100 0.0040 0.6090 -0.0207 -0.7834 0.0253 -0.0004 0.0090 0.0122 0.0235 0.0378 ( 66.93%) 0.8181* O 22 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 -0.0001 0.0000 -0.1120 0.0011 0.6102 -0.0075 -0.7825 0.0097 0.0017 -0.0114 -0.0135 -0.0262 -0.0414 48. (1.97513) BD ( 1) C 18- H 19 ( 62.11%) 0.7881* C 18 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 0.4872 0.0008 0.0010 0.1344 -0.0145 -0.0228 0.0024 0.8620 0.0039 -0.0019 0.0114 -0.0009 0.0007 0.0265 ( 37.89%) 0.6155* H 19 s(100.00%) 1.0000 0.0007 49. (1.97497) BD ( 1) C 18- H 20 ( 62.09%) 0.7880* C 18 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.08%) 0.0000 0.4868 0.0008 0.0010 -0.0238 -0.0145 0.8362 0.0024 -0.2493 0.0039 0.0021 -0.0021 -0.0138 -0.0233 -0.0099 ( 37.91%) 0.6157* H 20 s(100.00%) 1.0000 0.0007 50. (1.99066) BD ( 1) C 18- H 21 ( 62.82%) 0.7926* C 18 s( 25.05%)p 2.99( 74.88%)d 0.00( 0.08%) 0.0000 0.5005 -0.0008 0.0006 -0.7654 0.0003 -0.3645 0.0095 -0.1730 0.0074 0.0184 0.0091 0.0056 0.0128 -0.0118 ( 37.18%) 0.6098* H 21 s(100.00%) 1.0000 0.0012 51. (1.98284) BD ( 1) C 25- H 26 ( 61.97%) 0.7872* C 25 s( 23.24%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 0.4821 0.0026 0.0008 0.4344 -0.0175 0.5262 0.0056 -0.5485 -0.0038 0.0151 -0.0171 -0.0180 -0.0017 0.0008 ( 38.03%) 0.6167* H 26 s(100.00%) 1.0000 0.0018 52. (1.98900) BD ( 1) C 25- H 27 ( 62.58%) 0.7911* C 25 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.08%) 0.0000 0.4987 0.0005 0.0007 -0.7483 0.0035 -0.2269 0.0171 -0.3724 -0.0051 0.0111 0.0179 0.0061 0.0161 -0.0070 ( 37.42%) 0.6117* H 27 s(100.00%) 1.0000 0.0013 53. (1.97713) BD ( 1) C 25- H 28 ( 61.97%) 0.7872* C 25 s( 22.98%)p 3.35( 76.94%)d 0.00( 0.08%) 0.0000 0.4794 0.0033 0.0007 -0.1806 -0.0104 0.4631 0.0103 0.7225 -0.0060 -0.0047 -0.0067 0.0215 -0.0063 0.0164 ( 38.03%) 0.6167* H 28 s(100.00%) 1.0000 0.0016 ---------------- non-Lewis ---------------------------------------------------- 54. (0.01414) BD*( 1) C 1- C 2 ( 49.90%) 0.7064* C 1 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.05%) 0.0000 0.5212 -0.0101 -0.0027 0.1650 0.0277 0.7282 -0.0007 0.4115 0.0078 0.0053 0.0027 0.0164 -0.0141 -0.0035 ( 50.10%) -0.7078* C 2 s( 27.06%)p 2.69( 72.89%)d 0.00( 0.05%) 0.0000 0.5202 -0.0059 -0.0021 -0.1438 0.0250 -0.7458 -0.0128 -0.3887 0.0021 0.0070 0.0048 0.0160 -0.0128 -0.0032 55. (0.02477) BD*( 1) C 1- C 6 ( 50.96%) 0.7138* C 1 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.06%) 0.0000 0.5242 -0.0021 -0.0021 -0.8170 0.0033 -0.2286 -0.0115 0.0684 -0.0035 0.0089 -0.0035 -0.0008 0.0177 -0.0120 ( 49.04%) -0.7003* C 6 s( 25.59%)p 2.91( 74.37%)d 0.00( 0.05%) 0.0000 0.5058 0.0009 -0.0004 0.8197 -0.0021 0.2625 -0.0127 -0.0518 -0.0061 0.0103 -0.0028 -0.0009 0.0151 -0.0110 56. (0.01381) BD*( 1) C 1- H 33 ( 38.18%) 0.6179* C 1 s( 22.32%)p 3.48( 77.59%)d 0.00( 0.09%) 0.0000 -0.4723 -0.0072 -0.0022 -0.2048 -0.0174 -0.0961 0.0131 0.8510 -0.0074 -0.0017 0.0110 0.0063 -0.0006 -0.0271 ( 61.82%) -0.7863* H 33 s(100.00%) -1.0000 -0.0027 57. (0.01162) BD*( 1) C 1- H 34 ( 37.88%) 0.6155* C 1 s( 22.95%)p 3.35( 76.96%)d 0.00( 0.09%) 0.0000 -0.4791 -0.0016 -0.0018 -0.5120 -0.0088 0.6378 -0.0100 -0.3167 0.0158 0.0214 -0.0107 0.0136 0.0052 0.0089 ( 62.12%) -0.7881* H 34 s(100.00%) -1.0000 -0.0020 58. (0.01269) BD*( 1) C 2- C 3 ( 50.63%) 0.7115* C 2 s( 26.70%)p 2.74( 73.25%)d 0.00( 0.05%) 0.0000 -0.5167 0.0082 0.0020 0.4610 -0.0117 -0.6307 -0.0247 0.3485 -0.0025 0.0155 -0.0107 0.0119 0.0030 0.0048 ( 49.37%) -0.7027* C 3 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.05%) 0.0000 -0.5296 0.0096 0.0023 -0.4663 -0.0161 0.6108 -0.0144 -0.3576 -0.0115 0.0138 -0.0080 0.0121 0.0053 0.0056 59. (0.01515) BD*( 1) C 2- H 31 ( 38.28%) 0.6187* C 2 s( 22.79%)p 3.38( 77.12%)d 0.00( 0.09%) 0.0000 -0.4773 -0.0086 -0.0017 0.2047 -0.0226 0.0707 -0.0057 -0.8507 -0.0005 -0.0010 0.0127 0.0039 -0.0013 -0.0262 ( 61.72%) -0.7856* H 31 s(100.00%) -1.0000 -0.0027 60. (0.01036) BD*( 1) C 2- H 32 ( 37.81%) 0.6149* C 2 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) 0.0000 -0.4836 -0.0031 -0.0017 -0.8503 0.0115 -0.1986 0.0045 0.0496 -0.0160 -0.0114 0.0034 0.0007 -0.0222 0.0142 ( 62.19%) -0.7886* H 32 s(100.00%) -1.0000 -0.0016 61. (0.02235) BD*( 1) C 3- C 4 ( 50.11%) 0.7079* C 3 s( 27.53%)p 2.63( 72.41%)d 0.00( 0.06%) 0.0000 -0.5247 0.0068 0.0017 0.8088 0.0087 0.2342 -0.0100 0.1222 0.0021 -0.0114 -0.0055 -0.0018 -0.0171 0.0113 ( 49.89%) -0.7064* C 4 s( 30.56%)p 2.27( 69.39%)d 0.00( 0.05%) 0.0000 -0.5528 -0.0045 -0.0014 -0.8037 0.0082 -0.1855 -0.0106 -0.1154 0.0029 -0.0079 -0.0060 -0.0008 -0.0150 0.0133 62. (0.01363) BD*( 1) C 3- H 29 ( 37.68%) 0.6138* C 3 s( 22.53%)p 3.43( 77.38%)d 0.00( 0.08%) 0.0000 -0.4747 -0.0051 -0.0019 -0.0225 -0.0123 -0.7221 0.0049 -0.5016 0.0095 -0.0001 0.0009 -0.0236 0.0169 0.0016 ( 62.32%) -0.7894* H 29 s(100.00%) -1.0000 -0.0025 63. (0.01794) BD*( 1) C 3- H 30 ( 37.78%) 0.6146* C 3 s( 21.86%)p 3.57( 78.06%)d 0.00( 0.09%) 0.0000 -0.4675 -0.0082 -0.0017 -0.3560 -0.0058 -0.2221 -0.0102 0.7773 -0.0091 -0.0050 0.0163 0.0115 -0.0017 -0.0209 ( 62.22%) -0.7888* H 30 s(100.00%) -1.0000 -0.0036 64. (0.02615) BD*( 1) C 4- C 5 ( 50.44%) 0.7102* C 4 s( 38.01%)p 1.63( 61.93%)d 0.00( 0.06%) 0.0000 0.6165 -0.0057 -0.0028 -0.2769 -0.0078 -0.7235 -0.0044 0.1381 -0.0028 0.0122 -0.0008 -0.0045 -0.0157 -0.0133 ( 49.56%) -0.7040* C 5 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 0.6128 -0.0126 -0.0023 0.2386 0.0000 0.7486 0.0160 0.0783 -0.0045 0.0105 0.0009 0.0009 -0.0160 -0.0135 65. (0.11685) BD*( 2) C 4- C 5 ( 52.57%) 0.7251* C 4 s( 0.33%)p99.99( 99.59%)d 0.22( 0.07%) 0.0000 -0.0575 0.0039 0.0003 -0.1437 0.0022 0.1909 0.0006 0.9689 -0.0083 0.0015 -0.0082 -0.0250 0.0051 0.0028 ( 47.43%) -0.6887* C 5 s( 0.43%)p99.99( 99.52%)d 0.13( 0.05%) 0.0000 -0.0654 0.0029 0.0003 -0.1550 0.0041 -0.0002 -0.0046 0.9854 -0.0070 -0.0029 0.0034 0.0227 -0.0024 -0.0018 66. (0.01530) BD*( 1) C 4- C 25 ( 49.54%) 0.7038* C 4 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0000 0.5571 0.0002 0.0012 -0.5060 0.0008 0.6365 -0.0014 -0.1674 -0.0002 -0.0155 0.0054 -0.0070 -0.0049 -0.0115 ( 50.46%) -0.7104* C 25 s( 28.88%)p 2.46( 71.06%)d 0.00( 0.06%) 0.0000 0.5373 -0.0084 -0.0025 0.4663 0.0038 -0.6751 -0.0042 0.1932 -0.0025 -0.0194 0.0051 -0.0079 -0.0063 -0.0099 67. (0.03846) BD*( 1) C 5- C 6 ( 49.69%) 0.7049* C 5 s( 30.88%)p 2.24( 69.07%)d 0.00( 0.05%) 0.0000 0.5555 0.0138 0.0012 0.5233 -0.0125 -0.6343 0.0168 0.1191 -0.0030 -0.0151 0.0030 -0.0041 -0.0039 -0.0141 ( 50.31%) -0.7093* C 6 s( 25.08%)p 2.99( 74.86%)d 0.00( 0.06%) 0.0000 0.5008 0.0003 0.0011 -0.5317 0.0016 0.6719 -0.0047 -0.1201 -0.0041 -0.0199 0.0033 -0.0042 -0.0047 -0.0114 68. (0.02297) BD*( 1) C 5- C 15 ( 49.60%) 0.7043* C 5 s( 31.05%)p 2.22( 68.89%)d 0.00( 0.06%) 0.0000 -0.5572 0.0031 -0.0010 0.8027 0.0037 0.1910 0.0020 0.0893 0.0050 -0.0089 -0.0043 0.0004 -0.0165 0.0138 ( 50.40%) -0.7099* C 15 s( 34.59%)p 1.89( 65.35%)d 0.00( 0.06%) 0.0000 -0.5881 -0.0015 0.0019 -0.7750 0.0034 -0.2174 0.0092 -0.0737 0.0102 -0.0102 -0.0039 -0.0040 -0.0177 0.0125 69. (0.02309) BD*( 1) C 6- C 7 ( 48.85%) 0.6989* C 6 s( 24.56%)p 3.07( 75.40%)d 0.00( 0.05%) 0.0000 -0.4955 0.0005 0.0004 0.1458 -0.0023 0.3444 0.0034 -0.7836 -0.0062 -0.0026 0.0066 0.0129 0.0024 -0.0152 ( 51.15%) -0.7152* C 7 s( 28.79%)p 2.47( 71.15%)d 0.00( 0.06%) 0.0000 -0.5366 0.0009 0.0035 -0.1424 0.0004 -0.3471 0.0025 0.7555 -0.0020 -0.0026 0.0061 0.0153 0.0029 -0.0168 70. (0.01955) BD*( 1) C 6- C 11 ( 48.75%) 0.6982* C 6 s( 24.77%)p 3.04( 75.18%)d 0.00( 0.05%) 0.0000 -0.4977 0.0017 0.0007 0.1530 -0.0044 0.6002 -0.0025 0.6068 0.0033 -0.0045 -0.0051 -0.0180 0.0083 -0.0048 ( 51.25%) -0.7159* C 11 s( 28.79%)p 2.47( 71.16%)d 0.00( 0.06%) 0.0000 -0.5365 0.0017 0.0035 -0.1083 -0.0011 -0.5983 0.0033 -0.5847 -0.0009 -0.0033 -0.0043 -0.0203 0.0097 -0.0054 71. (0.00649) BD*( 1) C 7- H 8 ( 38.35%) 0.6193* C 7 s( 23.80%)p 3.20( 76.11%)d 0.00( 0.09%) 0.0000 -0.4878 0.0009 -0.0009 -0.1868 0.0059 -0.5625 0.0121 -0.6399 -0.0124 -0.0073 -0.0078 -0.0243 0.0100 -0.0087 ( 61.65%) -0.7852* H 8 s(100.00%) -1.0000 -0.0007 72. (0.00604) BD*( 1) C 7- H 9 ( 38.02%) 0.6166* C 7 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 -0.4883 0.0001 -0.0010 0.8353 -0.0042 0.2371 0.0050 -0.0801 -0.0171 -0.0132 0.0038 0.0011 -0.0222 0.0144 ( 61.98%) -0.7872* H 9 s(100.00%) -1.0000 -0.0009 73. (0.00698) BD*( 1) C 7- H 10 ( 38.41%) 0.6197* C 7 s( 23.50%)p 3.25( 76.41%)d 0.00( 0.09%) 0.0000 -0.4847 -0.0002 -0.0010 -0.4958 0.0076 0.7111 0.0028 -0.1108 -0.0168 0.0242 -0.0031 0.0048 0.0085 0.0142 ( 61.59%) -0.7848* H 10 s(100.00%) -1.0000 -0.0011 74. (0.00586) BD*( 1) C 11- H 12 ( 38.10%) 0.6173* C 11 s( 23.68%)p 3.22( 76.23%)d 0.00( 0.09%) 0.0000 -0.4867 -0.0002 -0.0010 -0.0285 0.0031 -0.3428 0.0173 0.8022 0.0080 -0.0007 0.0019 0.0189 0.0043 -0.0223 ( 61.90%) -0.7868* H 12 s(100.00%) -1.0000 -0.0008 75. (0.00638) BD*( 1) C 11- H 13 ( 38.15%) 0.6177* C 11 s( 23.37%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4834 -0.0001 -0.0010 -0.6304 0.0099 0.6036 0.0095 -0.0577 0.0148 0.0254 -0.0035 0.0027 -0.0015 0.0146 ( 61.85%) -0.7864* H 13 s(100.00%) -1.0000 -0.0010 76. (0.00666) BD*( 1) C 11- H 14 ( 38.13%) 0.6175* C 11 s( 24.09%)p 3.15( 75.82%)d 0.00( 0.09%) 0.0000 -0.4908 0.0003 -0.0009 0.7673 -0.0062 0.3988 0.0134 -0.1001 0.0145 -0.0209 0.0058 0.0028 -0.0144 0.0141 ( 61.87%) -0.7866* H 14 s(100.00%) -1.0000 -0.0008 77. (0.01239) BD*( 1) C 15- C 16 ( 49.83%) 0.7059* C 15 s( 37.87%)p 1.64( 62.06%)d 0.00( 0.07%) 0.0000 -0.6150 0.0216 0.0010 0.6090 0.0198 -0.4117 -0.0042 -0.2823 -0.0127 0.0157 0.0136 -0.0107 -0.0076 0.0076 ( 50.17%) -0.7083* C 16 s( 38.29%)p 1.61( 61.64%)d 0.00( 0.06%) 0.0000 -0.6185 0.0186 0.0019 -0.6230 -0.0242 0.3010 0.0074 0.3701 0.0025 0.0139 0.0148 -0.0107 -0.0092 0.0058 78. (0.08948) BD*( 2) C 15- C 16 ( 54.83%) 0.7405* C 15 s( 0.11%)p99.99( 99.82%)d 0.62( 0.07%) 0.0000 0.0329 -0.0006 -0.0002 0.0496 -0.0055 -0.5479 0.0111 0.8339 -0.0026 0.0120 -0.0139 0.0040 0.0063 0.0167 ( 45.17%) -0.6721* C 16 s( 0.11%)p99.99( 99.85%)d 0.41( 0.04%) 0.0000 0.0321 -0.0061 0.0001 0.1280 0.0032 -0.6195 0.0114 0.7733 -0.0123 -0.0084 0.0072 -0.0036 -0.0065 -0.0159 79. (0.02413) BD*( 1) C 15- H 24 ( 37.17%) 0.6097* C 15 s( 27.41%)p 2.65( 72.51%)d 0.00( 0.08%) 0.0000 -0.5232 -0.0165 -0.0026 0.1579 0.0024 0.6940 -0.0136 0.4674 0.0006 -0.0087 -0.0051 -0.0227 0.0142 0.0049 ( 62.83%) -0.7927* H 24 s(100.00%) -1.0000 -0.0059 80. (0.06125) BD*( 1) C 16- C 17 ( 48.44%) 0.6960* C 16 s( 32.04%)p 2.12( 67.90%)d 0.00( 0.06%) 0.0000 -0.5661 -0.0005 0.0013 0.7665 0.0069 0.2777 -0.0086 0.1191 -0.0058 -0.0139 -0.0058 -0.0048 -0.0151 0.0124 ( 51.56%) -0.7180* C 17 s( 34.92%)p 1.86( 65.01%)d 0.00( 0.06%) 0.0000 -0.5908 -0.0135 0.0016 -0.7591 0.0052 -0.2557 0.0023 -0.0925 0.0008 -0.0154 -0.0075 -0.0005 -0.0144 0.0107 81. (0.01664) BD*( 1) C 16- H 23 ( 38.35%) 0.6192* C 16 s( 29.53%)p 2.38( 70.39%)d 0.00( 0.08%) 0.0000 -0.5433 -0.0111 -0.0035 -0.0811 0.0012 -0.6688 0.0067 -0.5000 -0.0005 -0.0036 -0.0021 -0.0243 0.0134 0.0002 ( 61.65%) -0.7852* H 23 s(100.00%) -1.0000 -0.0023 82. (0.05392) BD*( 1) C 17- C 18 ( 51.54%) 0.7179* C 17 s( 34.00%)p 1.94( 65.95%)d 0.00( 0.06%) 0.0000 0.5829 0.0152 -0.0005 -0.6222 -0.0056 0.3656 -0.0171 0.3718 -0.0124 -0.0159 -0.0146 0.0086 0.0043 -0.0022 ( 48.46%) -0.6962* C 18 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0000 0.5242 -0.0038 -0.0028 0.6280 -0.0028 -0.4077 -0.0066 -0.4047 -0.0048 -0.0160 -0.0157 0.0078 0.0080 -0.0040 83. (0.01180) BD*( 1) C 17- O 22 ( 65.91%) 0.8119* C 17 s( 30.95%)p 2.23( 68.88%)d 0.01( 0.17%) 0.0000 0.5547 -0.0429 0.0049 -0.1523 -0.0194 -0.6521 -0.0544 -0.4853 -0.0400 0.0100 0.0086 0.0305 -0.0236 0.0029 ( 34.09%) -0.5838* O 22 s( 42.16%)p 1.36( 57.54%)d 0.01( 0.31%) 0.0000 0.6492 -0.0127 -0.0011 0.1508 -0.0006 0.5964 -0.0086 0.4436 -0.0066 0.0151 0.0120 0.0425 -0.0295 0.0021 84. (0.15505) BD*( 2) C 17- O 22 ( 66.93%) 0.8181* C 17 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0003 -0.0002 0.0000 -0.1100 0.0040 0.6090 -0.0207 -0.7834 0.0253 -0.0004 0.0090 0.0122 0.0235 0.0378 ( 33.07%) -0.5751* O 22 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 -0.0001 0.0000 -0.1120 0.0011 0.6102 -0.0075 -0.7825 0.0097 0.0017 -0.0114 -0.0135 -0.0262 -0.0414 85. (0.00589) BD*( 1) C 18- H 19 ( 37.89%) 0.6155* C 18 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 -0.4872 -0.0008 -0.0010 -0.1344 0.0145 0.0228 -0.0024 -0.8620 -0.0039 0.0019 -0.0114 0.0009 -0.0007 -0.0265 ( 62.11%) -0.7881* H 19 s(100.00%) -1.0000 -0.0007 86. (0.00589) BD*( 1) C 18- H 20 ( 37.91%) 0.6157* C 18 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.08%) 0.0000 -0.4868 -0.0008 -0.0010 0.0238 0.0145 -0.8362 -0.0024 0.2493 -0.0039 -0.0021 0.0021 0.0138 0.0233 0.0099 ( 62.09%) -0.7880* H 20 s(100.00%) -1.0000 -0.0007 87. (0.00441) BD*( 1) C 18- H 21 ( 37.18%) 0.6098* C 18 s( 25.05%)p 2.99( 74.88%)d 0.00( 0.08%) 0.0000 -0.5005 0.0008 -0.0006 0.7654 -0.0003 0.3645 -0.0095 0.1730 -0.0074 -0.0184 -0.0091 -0.0056 -0.0128 0.0118 ( 62.82%) -0.7926* H 21 s(100.00%) -1.0000 -0.0012 88. (0.00980) BD*( 1) C 25- H 26 ( 38.03%) 0.6167* C 25 s( 23.24%)p 3.30( 76.68%)d 0.00( 0.09%) 0.0000 -0.4821 -0.0026 -0.0008 -0.4344 0.0175 -0.5262 -0.0056 0.5485 0.0038 -0.0151 0.0171 0.0180 0.0017 -0.0008 ( 61.97%) -0.7872* H 26 s(100.00%) -1.0000 -0.0018 89. (0.00818) BD*( 1) C 25- H 27 ( 37.42%) 0.6117* C 25 s( 24.87%)p 3.02( 75.05%)d 0.00( 0.08%) 0.0000 -0.4987 -0.0005 -0.0007 0.7483 -0.0035 0.2269 -0.0171 0.3724 0.0051 -0.0111 -0.0179 -0.0061 -0.0161 0.0070 ( 62.58%) -0.7911* H 27 s(100.00%) -1.0000 -0.0013 90. (0.01047) BD*( 1) C 25- H 28 ( 38.03%) 0.6167* C 25 s( 22.98%)p 3.35( 76.94%)d 0.00( 0.08%) 0.0000 -0.4794 -0.0033 -0.0007 0.1806 0.0104 -0.4631 -0.0103 -0.7225 0.0060 0.0047 0.0067 -0.0215 0.0063 -0.0164 ( 61.97%) -0.7872* H 28 s(100.00%) -1.0000 -0.0016 91. (0.00454) RY ( 1) C 1 s( 0.19%)p99.99( 93.53%)d32.43( 6.27%) 0.0000 -0.0079 0.0432 0.0021 0.0083 0.1758 -0.0228 -0.5724 0.0219 0.7588 0.1210 -0.1150 0.0184 0.0268 0.1839 92. (0.00225) RY ( 2) C 1 s( 6.55%)p12.52( 82.00%)d 1.75( 11.45%) 0.0000 0.0082 0.2556 -0.0096 -0.0094 -0.0598 0.0033 0.7206 0.0012 0.5451 -0.2383 -0.1833 -0.1287 0.0791 0.0358 93. (0.00106) RY ( 3) C 1 s( 17.85%)p 3.86( 68.81%)d 0.75( 13.34%) 0.0000 -0.0213 0.4207 -0.0322 -0.0017 0.8151 -0.0060 0.0952 -0.0021 -0.1208 0.2110 0.1130 0.0038 0.2064 -0.1831 94. (0.00060) RY ( 4) C 1 s( 65.58%)p 0.27( 17.43%)d 0.26( 16.98%) 0.0000 0.0078 0.8082 -0.0505 -0.0030 -0.3025 0.0105 -0.2454 0.0103 -0.1495 -0.2940 0.0766 0.2140 -0.0221 0.1768 95. (0.00019) RY ( 5) C 1 s( 3.96%)p 0.50( 1.97%)d23.74( 94.07%) 0.0000 -0.0022 0.1919 -0.0527 -0.0055 0.0249 0.0041 -0.1310 -0.0043 -0.0426 0.0024 -0.4422 -0.4144 -0.6115 -0.4467 96. (0.00006) RY ( 6) C 1 s( 18.28%)p 0.75( 13.72%)d 3.72( 68.00%) 97. (0.00005) RY ( 7) C 1 s( 2.36%)p 4.80( 11.33%)d36.58( 86.31%) 98. (0.00002) RY ( 8) C 1 s( 1.70%)p 2.31( 3.91%)d55.58( 94.39%) 99. (0.00001) RY ( 9) C 1 s( 7.13%)p 0.59( 4.22%)d12.44( 88.66%) 100. (0.00000) RY (10) C 1 s( 76.47%)p 0.04( 3.28%)d 0.26( 20.24%) 101. (0.00387) RY ( 1) C 2 s( 1.12%)p81.76( 91.76%)d 6.35( 7.12%) 0.0000 -0.0158 0.1045 -0.0075 0.0339 0.8066 0.0098 0.2241 -0.0131 -0.4641 -0.0672 -0.0709 -0.0337 -0.1312 0.2081 102. (0.00134) RY ( 2) C 2 s( 4.66%)p15.53( 72.38%)d 4.92( 22.95%) 0.0000 0.0172 0.2125 -0.0340 -0.0078 -0.4246 -0.0018 -0.1127 -0.0102 -0.7285 0.1508 0.0993 0.0006 0.3116 0.3160 103. (0.00082) RY ( 3) C 2 s( 0.32%)p99.99( 92.97%)d21.12( 6.71%) 0.0000 -0.0010 0.0560 -0.0063 0.0056 -0.2390 -0.0204 0.9329 -0.0013 0.0437 0.0503 -0.0424 0.2460 0.0190 0.0441 104. (0.00026) RY ( 4) C 2 s( 70.53%)p 0.11( 7.92%)d 0.31( 21.55%) 0.0000 -0.0059 0.8265 -0.1488 -0.0141 0.1572 -0.0026 0.0106 -0.0037 0.2327 0.1946 0.1919 -0.1054 0.2693 -0.2391 105. (0.00019) RY ( 5) C 2 s( 2.51%)p 0.40( 1.01%)d38.47( 96.48%) 0.0000 0.0011 0.1465 -0.0601 0.0013 0.0113 -0.0017 -0.0995 0.0013 -0.0067 -0.7923 -0.0787 0.4864 0.3046 -0.0391 106. (0.00009) RY ( 6) C 2 s( 18.35%)p 0.62( 11.30%)d 3.84( 70.36%) 107. (0.00008) RY ( 7) C 2 s( 3.04%)p 2.97( 9.03%)d28.90( 87.93%) 108. (0.00001) RY ( 8) C 2 s( 32.43%)p 0.19( 6.23%)d 1.89( 61.34%) 109. (0.00001) RY ( 9) C 2 s( 2.89%)p 0.55( 1.58%)d33.11( 95.53%) 110. (0.00000) RY (10) C 2 s( 64.21%)p 0.09( 6.03%)d 0.46( 29.75%) 111. (0.00326) RY ( 1) C 3 s( 0.02%)p99.99( 91.58%)d99.99( 8.40%) 0.0000 0.0101 -0.0087 0.0066 0.0024 0.3071 -0.0210 -0.8176 -0.0163 -0.3902 0.0891 -0.0644 0.1720 -0.1602 -0.1289 112. (0.00182) RY ( 2) C 3 s( 8.17%)p 9.35( 76.35%)d 1.90( 15.48%) 0.0000 0.0014 0.2851 -0.0198 -0.0125 0.0701 -0.0011 -0.3741 0.0154 0.7863 0.2296 -0.1834 -0.1898 -0.0343 0.1768 113. (0.00101) RY ( 3) C 3 s( 5.39%)p14.31( 77.14%)d 3.24( 17.46%) 0.0000 -0.0136 0.2304 -0.0255 -0.0068 0.8411 0.0034 0.2443 -0.0058 0.0648 0.0292 0.2334 0.1173 0.3127 -0.0881 114. (0.00037) RY ( 4) C 3 s( 12.04%)p 0.14( 1.69%)d 7.17( 86.27%) 0.0000 0.0021 0.3440 -0.0451 -0.0014 -0.1275 -0.0115 0.0132 -0.0106 -0.0149 0.1465 0.6973 0.2394 -0.4649 0.2857 115. (0.00023) RY ( 5) C 3 s( 66.30%)p 0.10( 6.73%)d 0.41( 26.96%) 0.0000 0.0019 0.7871 -0.2087 -0.0039 -0.0988 -0.0109 0.1218 0.0020 -0.2064 -0.2008 -0.3624 -0.0426 -0.1541 -0.2691 116. (0.00006) RY ( 6) C 3 s( 3.78%)p 2.85( 10.79%)d22.60( 85.43%) 117. (0.00003) RY ( 7) C 3 s( 30.33%)p 0.44( 13.38%)d 1.86( 56.29%) 118. (0.00001) RY ( 8) C 3 s( 27.27%)p 0.06( 1.74%)d 2.60( 70.99%) 119. (0.00001) RY ( 9) C 3 s( 21.30%)p 0.51( 10.92%)d 3.18( 67.78%) 120. (0.00000) RY (10) C 3 s( 25.42%)p 0.39( 9.93%)d 2.54( 64.65%) 121. (0.00392) RY ( 1) C 4 s( 0.10%)p99.99( 92.23%)d80.17( 7.67%) 0.0000 0.0092 0.0290 0.0057 0.0129 0.9141 -0.0056 -0.2436 0.0026 0.1651 -0.2142 0.0010 -0.0570 -0.1658 0.0104 122. (0.00292) RY ( 2) C 4 s( 1.19%)p72.26( 85.97%)d10.79( 12.84%) 0.0000 -0.0013 0.1090 0.0024 0.0014 0.1898 -0.0025 0.1105 -0.0177 -0.9006 0.0786 -0.1387 -0.3192 0.0153 0.0294 123. (0.00230) RY ( 3) C 4 s( 11.49%)p 7.09( 81.40%)d 0.62( 7.11%) 0.0000 -0.0003 0.3379 0.0259 -0.0082 0.1915 -0.0016 0.8685 0.0021 0.1516 0.1099 -0.0348 0.1333 -0.1991 -0.0207 124. (0.00040) RY ( 4) C 4 s( 39.97%)p 0.01( 0.51%)d 1.49( 59.52%) 0.0000 0.0021 0.6303 -0.0494 -0.0081 -0.0451 -0.0182 -0.0505 -0.0007 0.0091 -0.5025 -0.0070 0.0402 0.5707 -0.1237 125. (0.00024) RY ( 5) C 4 s( 2.74%)p 1.47( 4.01%)d34.08( 93.25%) 0.0000 0.0024 0.1572 -0.0514 0.0065 -0.0901 0.0079 -0.1735 -0.0014 0.0421 0.0006 -0.9028 0.1890 -0.2535 -0.1322 126. (0.00014) RY ( 6) C 4 s( 22.30%)p 0.46( 10.23%)d 3.02( 67.46%) 0.0000 -0.0019 0.3994 -0.2520 0.0128 -0.2090 0.0005 -0.1217 -0.0122 0.2086 -0.0269 0.0895 -0.6678 -0.4268 0.1945 127. (0.00011) RY ( 7) C 4 s( 33.63%)p 0.34( 11.32%)d 1.64( 55.05%) 0.0000 0.0008 -0.3982 0.4216 0.0046 -0.0359 -0.0108 0.2798 -0.0107 0.1826 -0.3826 -0.3001 -0.5263 0.1924 0.0042 128. (0.00005) RY ( 8) C 4 s( 6.72%)p 1.33( 8.92%)d12.56( 84.37%) 129. (0.00003) RY ( 9) C 4 s( 70.26%)p 0.06( 4.51%)d 0.36( 25.24%) 130. (0.00000) RY (10) C 4 s( 11.67%)p 0.09( 1.07%)d 7.48( 87.26%) 131. (0.00553) RY ( 1) C 5 s( 0.09%)p99.99( 94.88%)d53.09( 5.02%) 0.0000 0.0078 0.0297 0.0004 0.0125 0.4232 -0.0052 -0.4935 -0.0112 -0.7252 0.0996 0.0315 0.1955 -0.0273 -0.0183 132. (0.00398) RY ( 2) C 5 s( 0.61%)p99.99( 91.44%)d13.12( 7.96%) 0.0000 -0.0107 0.0767 -0.0080 -0.0086 -0.8291 0.0081 -0.0117 -0.0044 -0.4761 -0.1757 -0.0215 0.0505 -0.2131 -0.0167 133. (0.00258) RY ( 3) C 5 s( 3.16%)p28.39( 89.74%)d 2.25( 7.10%) 0.0000 -0.0159 0.1765 -0.0142 -0.0098 0.2425 0.0036 0.8205 -0.0060 -0.4065 -0.1630 -0.0216 0.1129 0.1550 -0.0848 134. (0.00102) RY ( 4) C 5 s( 95.25%)p 0.03( 2.77%)d 0.02( 1.98%) 0.0000 0.0039 0.9752 -0.0369 -0.0040 0.0016 0.0156 -0.1179 -0.0009 0.1165 0.1145 -0.0055 -0.0782 -0.0183 -0.0144 135. (0.00040) RY ( 5) C 5 s( 0.67%)p 3.31( 2.22%)d99.99( 97.11%) 0.0000 0.0032 0.0645 0.0502 0.0000 0.0194 0.0124 -0.1070 -0.0088 0.1007 -0.5344 0.7858 0.2190 0.1376 0.0341 136. (0.00016) RY ( 6) C 5 s( 0.05%)p99.99( 6.43%)d99.99( 93.53%) 0.0000 0.0024 0.0190 0.0093 0.0150 -0.1450 0.0158 -0.2068 0.0030 -0.0025 -0.2380 -0.3435 0.0553 0.8469 -0.2009 137. (0.00011) RY ( 7) C 5 s( 2.82%)p 1.93( 5.44%)d32.54( 91.74%) 0.0000 0.0025 0.0466 0.1613 -0.0013 -0.0024 -0.0040 -0.0014 -0.0188 0.2325 -0.0447 -0.2767 0.8808 -0.2156 -0.1288 138. (0.00005) RY ( 8) C 5 s( 78.41%)p 0.02( 1.20%)d 0.26( 20.39%) 139. (0.00002) RY ( 9) C 5 s( 18.65%)p 0.31( 5.72%)d 4.05( 75.63%) 140. (0.00001) RY (10) C 5 s( 0.37%)p 0.80( 0.29%)d99.99( 99.34%) 141. (0.00408) RY ( 1) C 6 s( 0.50%)p99.99( 94.44%)d10.06( 5.06%) 0.0000 -0.0060 0.0705 -0.0047 -0.0112 -0.5684 -0.0119 -0.7851 -0.0030 -0.0677 -0.0520 -0.0358 -0.0552 0.1767 -0.1112 142. (0.00243) RY ( 2) C 6 s( 2.91%)p31.96( 93.06%)d 1.38( 4.03%) 0.0000 -0.0063 0.1702 0.0101 -0.0012 0.3992 -0.0049 -0.1993 0.0030 -0.8553 -0.0786 -0.1516 -0.0811 -0.0437 0.0517 143. (0.00170) RY ( 3) C 6 s( 1.96%)p43.82( 85.75%)d 6.28( 12.29%) 0.0000 -0.0053 0.1397 -0.0032 0.0055 0.6529 -0.0057 -0.4888 -0.0001 0.4385 -0.2488 0.1311 0.0263 -0.1090 -0.1767 144. (0.00054) RY ( 4) C 6 s( 1.95%)p 0.06( 0.12%)d50.18( 97.93%) 0.0000 -0.0002 0.1349 0.0362 -0.0044 -0.0050 0.0033 0.0269 0.0149 0.0124 -0.0231 -0.4900 0.8297 0.0762 -0.2109 145. (0.00041) RY ( 5) C 6 s( 4.59%)p 0.05( 0.24%)d20.72( 95.17%) 0.0000 0.0009 0.2143 -0.0009 0.0054 -0.0026 0.0089 -0.0139 -0.0029 0.0456 -0.3514 0.2070 0.2404 0.3624 0.7722 146. (0.00033) RY ( 6) C 6 s( 13.16%)p 0.12( 1.63%)d 6.47( 85.21%) 0.0000 0.0002 0.3620 -0.0235 -0.0155 0.0947 0.0079 -0.0563 0.0085 -0.0617 0.7055 0.5030 0.2218 0.2136 -0.0806 147. (0.00029) RY ( 7) C 6 s( 14.09%)p 0.55( 7.75%)d 5.55( 78.16%) 0.0000 0.0010 0.3738 -0.0337 -0.0091 0.1019 0.0072 -0.0409 -0.0190 0.2548 0.3762 -0.6397 -0.3701 0.1326 0.2763 148. (0.00012) RY ( 8) C 6 s( 7.99%)p 0.56( 4.47%)d10.96( 87.54%) 0.0000 0.0002 0.2418 -0.1464 0.0127 -0.1815 0.0130 -0.1056 0.0020 0.0155 0.0962 0.0528 0.1613 -0.8602 0.3122 149. (0.00007) RY ( 9) C 6 s( 55.89%)p 0.22( 12.48%)d 0.57( 31.63%) 150. (0.00002) RY (10) C 6 s( 96.97%)p 0.00( 0.25%)d 0.03( 2.78%) 151. (0.00242) RY ( 1) C 7 s( 0.00%)p 1.00( 89.90%)d 0.11( 10.10%) 0.0000 -0.0002 0.0006 0.0008 -0.0108 -0.5102 -0.0124 -0.6815 -0.0065 -0.4171 -0.0749 0.1232 0.1846 -0.0336 0.2121 152. (0.00210) RY ( 2) C 7 s( 1.49%)p59.98( 89.10%)d 6.34( 9.42%) 0.0000 -0.0035 0.1218 0.0040 -0.0127 -0.7967 0.0099 0.4595 -0.0006 0.2119 -0.1473 0.1656 -0.1560 -0.1320 -0.0575 153. (0.00084) RY ( 3) C 7 s( 67.91%)p 0.44( 29.56%)d 0.04( 2.53%) 0.0000 -0.0130 0.8239 0.0072 0.0046 0.0285 0.0003 -0.3063 -0.0036 0.4483 0.0830 -0.0876 -0.0378 0.0470 0.0841 154. (0.00008) RY ( 4) C 7 s( 31.34%)p 2.09( 65.62%)d 0.10( 3.04%) 155. (0.00005) RY ( 5) C 7 s( 0.08%)p99.99( 12.56%)d99.99( 87.35%) 156. (0.00001) RY ( 6) C 7 s( 0.57%)p 5.16( 2.97%)d99.99( 96.46%) 157. (0.00001) RY ( 7) C 7 s( 1.91%)p 0.20( 0.39%)d51.09( 97.70%) 158. (0.00001) RY ( 8) C 7 s( 0.19%)p19.04( 3.59%)d99.99( 96.22%) 159. (0.00000) RY ( 9) C 7 s( 3.04%)p 1.44( 4.37%)d30.45( 92.59%) 160. (0.00000) RY (10) C 7 s( 93.54%)p 0.02( 2.19%)d 0.05( 4.27%) 161. (0.00085) RY ( 1) H 8 s(100.00%) -0.0007 1.0000 162. (0.00089) RY ( 1) H 9 s(100.00%) -0.0009 1.0000 163. (0.00102) RY ( 1) H 10 s(100.00%) -0.0011 1.0000 164. (0.00255) RY ( 1) C 11 s( 0.40%)p99.99( 89.72%)d24.78( 9.88%) 0.0000 0.0006 0.0631 0.0019 0.0049 0.2855 0.0117 0.5696 -0.0097 -0.7007 0.0838 0.0493 0.0400 -0.0443 -0.2930 165. (0.00199) RY ( 2) C 11 s( 0.03%)p99.99( 89.76%)d99.99( 10.21%) 0.0000 0.0007 0.0162 -0.0044 -0.0192 -0.8938 0.0055 0.2700 0.0004 -0.1594 -0.2608 -0.1292 0.0280 -0.1239 -0.0353 166. (0.00071) RY ( 3) C 11 s( 69.33%)p 0.42( 28.90%)d 0.03( 1.77%) 0.0000 -0.0140 0.8325 0.0037 -0.0003 -0.0465 0.0036 -0.4382 0.0047 -0.3079 -0.0203 0.0034 0.1103 -0.0610 0.0376 167. (0.00006) RY ( 4) C 11 s( 27.15%)p 2.23( 60.43%)d 0.46( 12.42%) 168. (0.00004) RY ( 5) C 11 s( 5.68%)p 2.62( 14.87%)d13.98( 79.45%) 169. (0.00002) RY ( 6) C 11 s( 0.13%)p24.07( 3.17%)d99.99( 96.70%) 170. (0.00001) RY ( 7) C 11 s( 0.34%)p 1.28( 0.44%)d99.99( 99.22%) 171. (0.00001) RY ( 8) C 11 s( 1.37%)p 1.94( 2.66%)d70.07( 95.98%) 172. (0.00000) RY ( 9) C 11 s( 0.43%)p14.38( 6.15%)d99.99( 93.43%) 173. (0.00000) RY (10) C 11 s( 95.22%)p 0.04( 4.16%)d 0.01( 0.62%) 174. (0.00093) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 175. (0.00096) RY ( 1) H 13 s(100.00%) -0.0010 1.0000 176. (0.00079) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 177. (0.00585) RY ( 1) C 15 s( 1.00%)p95.23( 94.88%)d 4.14( 4.13%) 0.0000 0.0074 0.0995 0.0016 0.0062 0.6761 0.0183 0.6483 0.0077 0.2664 0.0216 0.0087 0.1035 -0.1653 0.0520 178. (0.00331) RY ( 2) C 15 s( 0.05%)p99.99( 96.68%)d68.17( 3.27%) 0.0000 0.0138 -0.0080 0.0150 -0.0112 0.6721 -0.0123 -0.7141 0.0094 0.0690 -0.1725 0.0452 -0.0038 0.0278 -0.0115 179. (0.00088) RY ( 3) C 15 s( 8.18%)p 6.47( 52.92%)d 4.76( 38.90%) 0.0000 0.0060 0.2841 -0.0320 -0.0156 0.2211 0.0106 0.0641 -0.0075 -0.6898 0.1790 -0.5556 -0.1515 0.1389 0.0775 180. (0.00069) RY ( 4) C 15 s( 78.46%)p 0.02( 1.77%)d 0.25( 19.76%) 0.0000 0.0017 0.8840 -0.0569 -0.0127 -0.0898 0.0192 -0.0760 0.0214 -0.0539 -0.0165 0.4054 0.1450 -0.1093 -0.0046 181. (0.00035) RY ( 5) C 15 s( 13.75%)p 2.67( 36.76%)d 3.60( 49.49%) 0.0000 -0.0008 0.3128 -0.1992 0.0148 -0.1561 -0.0044 -0.0773 -0.0120 0.5804 -0.2447 -0.6285 -0.0911 0.1032 0.1451 182. (0.00007) RY ( 6) C 15 s( 5.10%)p 1.36( 6.92%)d17.24( 87.98%) 183. (0.00006) RY ( 7) C 15 s( 39.68%)p 0.17( 6.83%)d 1.35( 53.48%) 184. (0.00002) RY ( 8) C 15 s( 46.20%)p 0.04( 1.75%)d 1.13( 52.06%) 185. (0.00002) RY ( 9) C 15 s( 2.77%)p 0.45( 1.23%)d34.63( 95.99%) 186. (0.00001) RY (10) C 15 s( 4.83%)p 0.11( 0.51%)d19.59( 94.66%) 187. (0.00442) RY ( 1) C 16 s( 2.85%)p32.25( 91.83%)d 1.87( 5.33%) 0.0000 0.0019 0.1667 -0.0259 -0.0053 -0.2815 -0.0148 -0.7454 -0.0061 -0.5321 0.0101 0.0450 0.1190 -0.1827 0.0599 188. (0.00269) RY ( 2) C 16 s( 2.17%)p43.23( 93.98%)d 1.77( 3.85%) 0.0000 -0.0076 0.1152 -0.0917 -0.0167 0.8890 0.0102 -0.0845 0.0039 -0.3768 0.0941 0.0430 -0.0961 0.1267 -0.0497 189. (0.00098) RY ( 3) C 16 s( 25.04%)p 2.76( 69.14%)d 0.23( 5.83%) 0.0000 -0.0009 0.4994 -0.0309 0.0060 0.1348 -0.0143 -0.4703 0.0091 0.6721 0.1209 -0.1131 -0.1164 0.0850 -0.1004 190. (0.00067) RY ( 4) C 16 s( 68.40%)p 0.41( 28.17%)d 0.05( 3.43%) 0.0000 0.0092 0.8266 -0.0275 0.0142 -0.1844 -0.0064 0.4196 -0.0109 -0.2669 -0.1385 0.0238 -0.0394 0.0989 0.0567 191. (0.00019) RY ( 5) C 16 s( 1.01%)p 2.63( 2.65%)d95.57( 96.34%) 0.0000 0.0003 0.0648 0.0767 -0.0029 0.0474 -0.0117 0.1398 0.0004 -0.0676 0.4831 -0.7049 0.0641 -0.4418 0.1844 192. (0.00015) RY ( 6) C 16 s( 14.17%)p 0.21( 3.02%)d 5.84( 82.81%) 0.0000 -0.0009 0.1282 0.3539 0.0132 0.0916 -0.0149 0.0958 -0.0155 0.1096 0.4177 0.6393 0.2909 -0.3976 0.0474 193. (0.00004) RY ( 7) C 16 s( 6.30%)p 1.29( 8.13%)d13.57( 85.56%) 194. (0.00002) RY ( 8) C 16 s( 0.62%)p 0.54( 0.34%)d99.99( 99.04%) 195. (0.00002) RY ( 9) C 16 s( 75.70%)p 0.03( 2.09%)d 0.29( 22.21%) 196. (0.00000) RY (10) C 16 s( 3.77%)p 0.23( 0.88%)d25.32( 95.36%) 197. (0.01686) RY ( 1) C 17 s( 13.17%)p 6.58( 86.64%)d 0.01( 0.19%) 0.0000 0.0512 0.3575 0.0360 -0.0231 0.1096 -0.0456 0.7368 -0.0335 0.5548 0.0184 0.0129 0.0230 -0.0287 0.0026 198. (0.00590) RY ( 2) C 17 s( 0.20%)p99.99( 64.66%)d99.99( 35.13%) 0.0000 0.0090 -0.0176 0.0407 -0.0166 0.7962 -0.0043 -0.0406 0.0019 -0.1038 0.4372 0.3220 -0.1420 0.1601 -0.1036 199. (0.00220) RY ( 3) C 17 s( 0.04%)p99.99( 41.59%)d99.99( 58.38%) 0.0000 0.0025 0.0178 0.0077 0.0136 0.2345 -0.0357 -0.3821 0.0389 0.4603 -0.2577 0.0158 0.2343 0.3075 0.6063 200. (0.00193) RY ( 4) C 17 s( 1.21%)p29.58( 35.81%)d52.03( 62.98%) 0.0000 0.0065 0.1079 0.0203 0.0188 0.5284 0.0022 0.0804 -0.0247 -0.2672 -0.5733 -0.4830 0.0505 -0.2426 -0.0806 201. (0.00076) RY ( 5) C 17 s( 7.78%)p 2.90( 22.54%)d 8.96( 69.68%) 0.0000 0.0005 0.2693 -0.0723 -0.0041 -0.0016 -0.0163 -0.3532 -0.0131 0.3166 0.3788 -0.6514 -0.2854 0.0578 -0.2104 202. (0.00068) RY ( 6) C 17 s( 27.91%)p 0.29( 8.18%)d 2.29( 63.90%) 0.0000 0.0017 0.5218 -0.0827 -0.0075 -0.1133 -0.0339 -0.0014 -0.0234 -0.2593 -0.2943 0.1451 -0.2448 0.6702 -0.1491 203. (0.00018) RY ( 7) C 17 s( 66.75%)p 0.06( 3.90%)d 0.44( 29.35%) 0.0000 0.0091 -0.5128 0.6360 -0.0023 -0.0109 -0.0002 0.1556 -0.0007 0.1212 -0.1088 -0.2106 -0.1440 0.4272 -0.1846 204. (0.00013) RY ( 8) C 17 s( 77.59%)p 0.08( 5.97%)d 0.21( 16.44%) 0.0000 -0.0181 0.4955 0.7280 0.0045 -0.0676 0.0035 -0.1503 0.0038 -0.1802 0.1743 0.0412 0.3039 -0.1783 0.0904 205. (0.00003) RY ( 9) C 17 s( 0.65%)p46.80( 30.22%)d99.99( 69.14%) 206. (0.00000) RY (10) C 17 s( 4.82%)p 0.18( 0.87%)d19.57( 94.31%) 207. (0.00201) RY ( 1) C 18 s( 0.18%)p99.99( 94.63%)d28.52( 5.19%) 0.0000 -0.0054 0.0306 -0.0292 -0.0167 -0.6302 -0.0083 -0.6250 -0.0040 -0.3977 -0.0873 -0.0268 0.0707 -0.1748 0.0895 208. (0.00065) RY ( 2) C 18 s( 36.07%)p 1.39( 50.30%)d 0.38( 13.64%) 0.0000 -0.0102 0.6004 0.0045 0.0050 -0.5652 -0.0038 0.2930 -0.0034 0.3124 -0.0448 -0.0810 -0.1743 0.2914 -0.1119 209. (0.00029) RY ( 3) C 18 s( 0.00%)p 1.00( 37.12%)d 1.69( 62.87%) 0.0000 -0.0001 0.0043 -0.0033 -0.0022 -0.0732 0.0108 0.3745 -0.0142 -0.4746 0.3021 -0.2734 0.1242 0.2623 0.6152 210. (0.00008) RY ( 4) C 18 s( 20.29%)p 2.22( 45.07%)d 1.71( 34.64%) 211. (0.00002) RY ( 5) C 18 s( 3.80%)p 6.20( 23.53%)d19.15( 72.68%) 212. (0.00002) RY ( 6) C 18 s( 13.38%)p 0.79( 10.52%)d 5.69( 76.10%) 213. (0.00001) RY ( 7) C 18 s( 53.13%)p 0.01( 0.27%)d 0.88( 46.59%) 214. (0.00000) RY ( 8) C 18 s( 64.57%)p 0.09( 5.63%)d 0.46( 29.81%) 215. (0.00000) RY ( 9) C 18 s( 3.86%)p 7.68( 29.68%)d17.20( 66.45%) 216. (0.00000) RY (10) C 18 s( 4.75%)p 0.74( 3.53%)d19.31( 91.72%) 217. (0.00077) RY ( 1) H 19 s(100.00%) -0.0007 1.0000 218. (0.00078) RY ( 1) H 20 s(100.00%) -0.0007 1.0000 219. (0.00161) RY ( 1) H 21 s(100.00%) -0.0012 1.0000 220. (0.00244) RY ( 1) O 22 s( 0.11%)p99.99( 98.95%)d 8.93( 0.94%) 0.0000 -0.0005 0.0308 -0.0101 -0.0081 0.9688 0.0006 -0.0883 0.0014 -0.2077 -0.0747 -0.0513 0.0085 -0.0249 0.0225 221. (0.00039) RY ( 2) O 22 s( 0.02%)p99.99( 94.56%)d99.99( 5.42%) 0.0000 0.0003 0.0119 -0.0060 0.0027 0.1070 -0.0124 -0.5974 0.0175 0.7595 0.0817 -0.1546 -0.0602 -0.0833 -0.1142 222. (0.00016) RY ( 3) O 22 s( 42.70%)p 0.91( 38.65%)d 0.44( 18.65%) 0.0000 0.0142 0.6103 -0.2332 0.0093 0.0846 0.0290 0.4990 0.0208 0.3591 -0.2008 -0.1569 -0.2823 0.2047 0.0007 223. (0.00004) RY ( 4) O 22 s( 42.16%)p 0.61( 25.81%)d 0.76( 32.04%) 224. (0.00002) RY ( 5) O 22 s( 79.80%)p 0.07( 5.40%)d 0.19( 14.80%) 225. (0.00002) RY ( 6) O 22 s( 12.25%)p 1.83( 22.38%)d 5.33( 65.37%) 226. (0.00001) RY ( 7) O 22 s( 0.04%)p25.67( 1.13%)d99.99( 98.83%) 227. (0.00000) RY ( 8) O 22 s( 15.87%)p 0.46( 7.28%)d 4.84( 76.85%) 228. (0.00000) RY ( 9) O 22 s( 6.64%)p 0.25( 1.67%)d13.82( 91.69%) 229. (0.00000) RY (10) O 22 s( 0.44%)p11.32( 4.94%)d99.99( 94.62%) 230. (0.00099) RY ( 1) H 23 s(100.00%) -0.0023 1.0000 231. (0.00271) RY ( 1) H 24 s(100.00%) -0.0059 1.0000 232. (0.00243) RY ( 1) C 25 s( 0.08%)p99.99( 92.82%)d88.12( 7.10%) 0.0000 -0.0011 0.0283 -0.0018 -0.0174 -0.7946 -0.0144 -0.5286 -0.0024 -0.1304 0.0388 -0.1083 0.0006 -0.2402 0.0042 233. (0.00064) RY ( 2) C 25 s( 0.22%)p99.99( 46.65%)d99.99( 53.12%) 0.0000 0.0015 0.0466 0.0070 -0.0068 -0.2272 -0.0034 0.1475 0.0192 0.6267 0.2404 0.1934 -0.6456 0.0449 0.1310 234. (0.00049) RY ( 3) C 25 s( 30.14%)p 2.25( 67.85%)d 0.07( 2.01%) 0.0000 -0.0146 0.5459 -0.0568 0.0069 -0.3312 -0.0147 0.6439 0.0016 -0.3924 -0.0659 0.0185 -0.0894 -0.0615 0.0602 235. (0.00009) RY ( 4) C 25 s( 0.89%)p51.38( 45.73%)d59.97( 53.38%) 236. (0.00006) RY ( 5) C 25 s( 54.01%)p 0.51( 27.45%)d 0.34( 18.54%) 237. (0.00002) RY ( 6) C 25 s( 7.40%)p 0.59( 4.34%)d11.92( 88.26%) 238. (0.00001) RY ( 7) C 25 s( 55.21%)p 0.10( 5.25%)d 0.72( 39.54%) 239. (0.00001) RY ( 8) C 25 s( 47.21%)p 0.01( 0.31%)d 1.11( 52.47%) 240. (0.00000) RY ( 9) C 25 s( 0.38%)p24.16( 9.26%)d99.99( 90.36%) 241. (0.00000) RY (10) C 25 s( 4.47%)p 0.14( 0.61%)d21.22( 94.92%) 242. (0.00113) RY ( 1) H 26 s(100.00%) -0.0018 1.0000 243. (0.00094) RY ( 1) H 27 s(100.00%) -0.0013 1.0000 244. (0.00103) RY ( 1) H 28 s(100.00%) -0.0016 1.0000 245. (0.00139) RY ( 1) H 29 s(100.00%) -0.0025 1.0000 246. (0.00177) RY ( 1) H 30 s(100.00%) -0.0036 1.0000 247. (0.00148) RY ( 1) H 31 s(100.00%) -0.0027 1.0000 248. (0.00123) RY ( 1) H 32 s(100.00%) -0.0016 1.0000 249. (0.00165) RY ( 1) H 33 s(100.00%) -0.0027 1.0000 250. (0.00135) RY ( 1) H 34 s(100.00%) -0.0020 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 22 -- -- 125.4 254.0 -- -- -- -- 16. LP ( 2) O 22 -- -- 102.2 354.6 -- -- -- -- 17. BD ( 1) C 1- C 2 62.1 77.9 60.8 76.0 2.1 117.3 260.1 2.1 21. BD ( 1) C 2- C 3 114.7 127.1 114.2 125.3 1.7 64.5 308.6 1.6 24. BD ( 1) C 3- C 4 98.4 194.7 -- -- -- 82.1 13.2 1.6 27. BD ( 1) C 4- C 5 87.7 251.3 80.8 249.6 7.1 85.4 72.6 7.1 28. BD ( 2) C 4- C 5 87.7 251.3 164.6 297.7 81.8 170.1 14.5 82.3 29. BD ( 1) C 4- C 25 102.7 126.1 102.0 128.8 2.8 76.9 305.0 1.1 30. BD ( 1) C 5- C 6 82.5 308.6 82.0 310.0 1.4 -- -- -- 31. BD ( 1) C 5- C 15 95.3 194.3 96.5 193.2 1.7 84.6 15.9 1.6 33. BD ( 1) C 6- C 11 134.1 257.8 134.4 256.0 1.4 45.9 79.3 1.1 40. BD ( 1) C 15- C 16 65.3 150.3 68.2 146.0 4.9 118.2 332.6 4.1 41. BD ( 2) C 15- C 16 65.3 150.3 32.1 272.6 84.5 40.7 283.2 85.1 42. BD ( 1) C 15- H 24 122.0 255.2 123.1 256.0 1.3 -- -- -- 43. BD ( 1) C 16- C 17 98.4 200.6 -- -- -- 82.7 19.5 1.6 45. BD ( 1) C 17- C 18 61.5 146.8 62.6 149.3 2.5 -- -- -- 47. BD ( 2) C 17- O 22 125.9 256.5 40.1 279.4 88.2 141.0 100.1 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 22 80. BD*( 1) C 16- C 17 1.67 0.99 0.036 15. LP ( 1) O 22 82. BD*( 1) C 17- C 18 1.17 0.93 0.029 15. LP ( 1) O 22 197. RY ( 1) C 17 11.44 1.34 0.110 15. LP ( 1) O 22 224. RY ( 5) O 22 0.51 3.13 0.036 16. LP ( 2) O 22 79. BD*( 1) C 15- H 24 0.67 0.73 0.020 16. LP ( 2) O 22 80. BD*( 1) C 16- C 17 19.95 0.70 0.105 16. LP ( 2) O 22 82. BD*( 1) C 17- C 18 21.08 0.64 0.103 16. LP ( 2) O 22 198. RY ( 2) C 17 1.84 1.66 0.049 16. LP ( 2) O 22 200. RY ( 4) C 17 2.10 2.16 0.060 17. BD ( 1) C 1- C 2 55. BD*( 1) C 1- C 6 0.56 0.89 0.020 17. BD ( 1) C 1- C 2 57. BD*( 1) C 1- H 34 0.55 0.96 0.021 17. BD ( 1) C 1- C 2 58. BD*( 1) C 2- C 3 0.50 0.90 0.019 17. BD ( 1) C 1- C 2 60. BD*( 1) C 2- H 32 0.56 0.97 0.021 17. BD ( 1) C 1- C 2 62. BD*( 1) C 3- H 29 1.77 0.95 0.037 17. BD ( 1) C 1- C 2 70. BD*( 1) C 6- C 11 1.54 0.88 0.033 17. BD ( 1) C 1- C 2 111. RY ( 1) C 3 0.69 1.49 0.029 17. BD ( 1) C 1- C 2 142. RY ( 2) C 6 0.89 1.53 0.033 18. BD ( 1) C 1- C 6 54. BD*( 1) C 1- C 2 0.54 0.90 0.020 18. BD ( 1) C 1- C 6 57. BD*( 1) C 1- H 34 0.52 0.95 0.020 18. BD ( 1) C 1- C 6 60. BD*( 1) C 2- H 32 1.41 0.96 0.033 18. BD ( 1) C 1- C 6 67. BD*( 1) C 5- C 6 0.75 0.89 0.023 18. BD ( 1) C 1- C 6 68. BD*( 1) C 5- C 15 2.10 0.99 0.041 18. BD ( 1) C 1- C 6 69. BD*( 1) C 6- C 7 0.57 0.87 0.020 18. BD ( 1) C 1- C 6 70. BD*( 1) C 6- C 11 0.51 0.87 0.019 18. BD ( 1) C 1- C 6 72. BD*( 1) C 7- H 9 1.43 0.96 0.033 18. BD ( 1) C 1- C 6 76. BD*( 1) C 11- H 14 1.57 0.96 0.035 18. BD ( 1) C 1- C 6 101. RY ( 1) C 2 1.00 1.62 0.036 18. BD ( 1) C 1- C 6 132. RY ( 2) C 5 0.54 1.75 0.027 18. BD ( 1) C 1- C 6 151. RY ( 1) C 7 0.52 1.41 0.024 18. BD ( 1) C 1- C 6 165. RY ( 2) C 11 0.59 1.44 0.026 19. BD ( 1) C 1- H 33 59. BD*( 1) C 2- H 31 2.75 0.91 0.045 19. BD ( 1) C 1- H 33 69. BD*( 1) C 6- C 7 2.77 0.82 0.043 20. BD ( 1) C 1- H 34 58. BD*( 1) C 2- C 3 2.65 0.85 0.042 20. BD ( 1) C 1- H 34 67. BD*( 1) C 5- C 6 2.88 0.85 0.044 21. BD ( 1) C 2- C 3 57. BD*( 1) C 1- H 34 1.81 0.97 0.037 21. BD ( 1) C 2- C 3 61. BD*( 1) C 3- C 4 0.66 0.94 0.022 21. BD ( 1) C 2- C 3 62. BD*( 1) C 3- H 29 0.51 0.96 0.020 21. BD ( 1) C 2- C 3 66. BD*( 1) C 4- C 25 1.91 0.93 0.038 21. BD ( 1) C 2- C 3 91. RY ( 1) C 1 0.94 1.65 0.035 21. BD ( 1) C 2- C 3 123. RY ( 3) C 4 0.77 1.53 0.031 22. BD ( 1) C 2- H 31 56. BD*( 1) C 1- H 33 2.49 0.91 0.042 22. BD ( 1) C 2- H 31 63. BD*( 1) C 3- H 30 2.55 0.89 0.043 22. BD ( 1) C 2- H 31 91. RY ( 1) C 1 0.56 1.60 0.027 23. BD ( 1) C 2- H 32 55. BD*( 1) C 1- C 6 3.02 0.84 0.045 23. BD ( 1) C 2- H 32 61. BD*( 1) C 3- C 4 2.89 0.88 0.045 24. BD ( 1) C 3- C 4 58. BD*( 1) C 2- C 3 0.51 0.92 0.019 24. BD ( 1) C 3- C 4 60. BD*( 1) C 2- H 32 1.28 0.98 0.032 24. BD ( 1) C 3- C 4 64. BD*( 1) C 4- C 5 2.03 1.18 0.044 24. BD ( 1) C 3- C 4 68. BD*( 1) C 5- C 15 3.55 1.02 0.054 24. BD ( 1) C 3- C 4 89. BD*( 1) C 25- H 27 1.11 0.99 0.030 24. BD ( 1) C 3- C 4 101. RY ( 1) C 2 0.89 1.65 0.034 24. BD ( 1) C 3- C 4 131. RY ( 1) C 5 0.53 1.49 0.025 24. BD ( 1) C 3- C 4 132. RY ( 2) C 5 1.20 1.78 0.041 24. BD ( 1) C 3- C 4 232. RY ( 1) C 25 0.89 1.36 0.031 25. BD ( 1) C 3- H 29 54. BD*( 1) C 1- C 2 2.60 0.86 0.042 25. BD ( 1) C 3- H 29 64. BD*( 1) C 4- C 5 1.91 1.12 0.041 25. BD ( 1) C 3- H 29 65. BD*( 2) C 4- C 5 3.68 0.54 0.040 25. BD ( 1) C 3- H 29 102. RY ( 2) C 2 0.54 1.48 0.025 26. BD ( 1) C 3- H 30 59. BD*( 1) C 2- H 31 2.42 0.91 0.042 26. BD ( 1) C 3- H 30 64. BD*( 1) C 4- C 5 1.16 1.12 0.032 26. BD ( 1) C 3- H 30 65. BD*( 2) C 4- C 5 4.15 0.54 0.042 26. BD ( 1) C 3- H 30 101. RY ( 1) C 2 0.58 1.58 0.027 26. BD ( 1) C 3- H 30 122. RY ( 2) C 4 0.80 1.36 0.029 27. BD ( 1) C 4- C 5 61. BD*( 1) C 3- C 4 1.67 1.02 0.037 27. BD ( 1) C 4- C 5 66. BD*( 1) C 4- C 25 1.79 1.02 0.038 27. BD ( 1) C 4- C 5 67. BD*( 1) C 5- C 6 2.38 1.00 0.043 27. BD ( 1) C 4- C 5 68. BD*( 1) C 5- C 15 2.69 1.09 0.048 27. BD ( 1) C 4- C 5 70. BD*( 1) C 6- C 11 0.58 0.97 0.021 27. BD ( 1) C 4- C 5 79. BD*( 1) C 15- H 24 0.92 1.08 0.028 27. BD ( 1) C 4- C 5 141. RY ( 1) C 6 0.76 1.69 0.032 27. BD ( 1) C 4- C 5 178. RY ( 2) C 15 0.59 1.49 0.027 27. BD ( 1) C 4- C 5 232. RY ( 1) C 25 0.51 1.44 0.024 28. BD ( 2) C 4- C 5 62. BD*( 1) C 3- H 29 1.83 0.70 0.032 28. BD ( 2) C 4- C 5 63. BD*( 1) C 3- H 30 2.76 0.69 0.039 28. BD ( 2) C 4- C 5 69. BD*( 1) C 6- C 7 3.36 0.63 0.041 28. BD ( 2) C 4- C 5 70. BD*( 1) C 6- C 11 1.93 0.63 0.031 28. BD ( 2) C 4- C 5 77. BD*( 1) C 15- C 16 1.13 0.91 0.029 28. BD ( 2) C 4- C 5 78. BD*( 2) C 15- C 16 10.66 0.31 0.051 28. BD ( 2) C 4- C 5 79. BD*( 1) C 15- H 24 1.57 0.74 0.030 28. BD ( 2) C 4- C 5 88. BD*( 1) C 25- H 26 1.25 0.70 0.026 28. BD ( 2) C 4- C 5 90. BD*( 1) C 25- H 28 3.26 0.69 0.042 28. BD ( 2) C 4- C 5 179. RY ( 3) C 15 0.83 1.57 0.032 28. BD ( 2) C 4- C 5 233. RY ( 2) C 25 0.53 1.73 0.027 29. BD ( 1) C 4- C 25 58. BD*( 1) C 2- C 3 1.59 0.93 0.034 29. BD ( 1) C 4- C 25 64. BD*( 1) C 4- C 5 2.15 1.19 0.045 29. BD ( 1) C 4- C 25 67. BD*( 1) C 5- C 6 3.57 0.93 0.051 29. BD ( 1) C 4- C 25 89. BD*( 1) C 25- H 27 0.51 0.99 0.020 29. BD ( 1) C 4- C 25 111. RY ( 1) C 3 0.58 1.51 0.026 29. BD ( 1) C 4- C 25 132. RY ( 2) C 5 1.64 1.78 0.048 30. BD ( 1) C 5- C 6 57. BD*( 1) C 1- H 34 1.25 0.96 0.031 30. BD ( 1) C 5- C 6 64. BD*( 1) C 4- C 5 2.41 1.16 0.047 30. BD ( 1) C 5- C 6 66. BD*( 1) C 4- C 25 3.54 0.92 0.051 30. BD ( 1) C 5- C 6 68. BD*( 1) C 5- C 15 0.73 1.00 0.024 30. BD ( 1) C 5- C 6 70. BD*( 1) C 6- C 11 0.51 0.87 0.019 30. BD ( 1) C 5- C 6 73. BD*( 1) C 7- H 10 1.50 0.96 0.034 30. BD ( 1) C 5- C 6 75. BD*( 1) C 11- H 13 1.18 0.96 0.030 30. BD ( 1) C 5- C 6 77. BD*( 1) C 15- C 16 1.41 1.16 0.036 30. BD ( 1) C 5- C 6 78. BD*( 2) C 15- C 16 1.07 0.55 0.022 30. BD ( 1) C 5- C 6 91. RY ( 1) C 1 0.52 1.64 0.026 30. BD ( 1) C 5- C 6 121. RY ( 1) C 4 1.61 1.76 0.048 30. BD ( 1) C 5- C 6 152. RY ( 2) C 7 0.65 1.41 0.027 30. BD ( 1) C 5- C 6 165. RY ( 2) C 11 0.58 1.45 0.026 30. BD ( 1) C 5- C 6 178. RY ( 2) C 15 0.70 1.40 0.028 31. BD ( 1) C 5- C 15 55. BD*( 1) C 1- C 6 1.25 0.93 0.030 31. BD ( 1) C 5- C 15 61. BD*( 1) C 3- C 4 3.12 0.98 0.049 31. BD ( 1) C 5- C 15 64. BD*( 1) C 4- C 5 2.77 1.21 0.052 31. BD ( 1) C 5- C 15 67. BD*( 1) C 5- C 6 0.70 0.95 0.023 31. BD ( 1) C 5- C 15 77. BD*( 1) C 15- C 16 1.96 1.21 0.043 31. BD ( 1) C 5- C 15 79. BD*( 1) C 15- H 24 0.55 1.03 0.021 31. BD ( 1) C 5- C 15 80. BD*( 1) C 16- C 17 2.15 1.00 0.042 31. BD ( 1) C 5- C 15 121. RY ( 1) C 4 1.40 1.81 0.045 31. BD ( 1) C 5- C 15 141. RY ( 1) C 6 1.22 1.64 0.040 31. BD ( 1) C 5- C 15 187. RY ( 1) C 16 1.88 1.75 0.051 32. BD ( 1) C 6- C 7 55. BD*( 1) C 1- C 6 0.58 0.88 0.020 32. BD ( 1) C 6- C 7 56. BD*( 1) C 1- H 33 1.45 0.95 0.033 32. BD ( 1) C 6- C 7 64. BD*( 1) C 4- C 5 0.57 1.16 0.023 32. BD ( 1) C 6- C 7 65. BD*( 2) C 4- C 5 2.88 0.57 0.036 32. BD ( 1) C 6- C 7 67. BD*( 1) C 5- C 6 0.67 0.89 0.022 32. BD ( 1) C 6- C 7 74. BD*( 1) C 11- H 12 1.61 0.95 0.035 32. BD ( 1) C 6- C 7 91. RY ( 1) C 1 0.86 1.64 0.033 32. BD ( 1) C 6- C 7 131. RY ( 1) C 5 0.60 1.47 0.027 32. BD ( 1) C 6- C 7 133. RY ( 3) C 5 0.74 1.61 0.031 32. BD ( 1) C 6- C 7 164. RY ( 1) C 11 1.04 1.42 0.034 33. BD ( 1) C 6- C 11 54. BD*( 1) C 1- C 2 2.08 0.90 0.039 33. BD ( 1) C 6- C 11 55. BD*( 1) C 1- C 6 0.61 0.88 0.021 33. BD ( 1) C 6- C 11 64. BD*( 1) C 4- C 5 1.49 1.16 0.037 33. BD ( 1) C 6- C 11 65. BD*( 2) C 4- C 5 1.45 0.57 0.026 33. BD ( 1) C 6- C 11 67. BD*( 1) C 5- C 6 0.65 0.90 0.021 33. BD ( 1) C 6- C 11 71. BD*( 1) C 7- H 8 1.69 0.96 0.036 33. BD ( 1) C 6- C 11 92. RY ( 2) C 1 1.20 1.46 0.037 33. BD ( 1) C 6- C 11 131. RY ( 1) C 5 0.63 1.47 0.027 33. BD ( 1) C 6- C 11 151. RY ( 1) C 7 0.84 1.41 0.031 34. BD ( 1) C 7- H 8 70. BD*( 1) C 6- C 11 2.50 0.83 0.041 34. BD ( 1) C 7- H 8 141. RY ( 1) C 6 0.65 1.55 0.028 35. BD ( 1) C 7- H 9 55. BD*( 1) C 1- C 6 2.70 0.84 0.042 36. BD ( 1) C 7- H 10 67. BD*( 1) C 5- C 6 2.69 0.86 0.043 37. BD ( 1) C 11- H 12 69. BD*( 1) C 6- C 7 2.55 0.83 0.041 37. BD ( 1) C 11- H 12 141. RY ( 1) C 6 0.56 1.55 0.026 38. BD ( 1) C 11- H 13 67. BD*( 1) C 5- C 6 2.98 0.86 0.045 39. BD ( 1) C 11- H 14 55. BD*( 1) C 1- C 6 2.12 0.84 0.038 39. BD ( 1) C 11- H 14 79. BD*( 1) C 15- H 24 0.56 0.95 0.020 39. BD ( 1) C 11- H 14 142. RY ( 2) C 6 0.51 1.48 0.025 40. BD ( 1) C 15- C 16 67. BD*( 1) C 5- C 6 1.17 1.01 0.031 40. BD ( 1) C 15- C 16 68. BD*( 1) C 5- C 15 1.96 1.10 0.041 40. BD ( 1) C 15- C 16 79. BD*( 1) C 15- H 24 1.36 1.09 0.034 40. BD ( 1) C 15- C 16 80. BD*( 1) C 16- C 17 1.46 1.06 0.035 40. BD ( 1) C 15- C 16 81. BD*( 1) C 16- H 23 1.58 1.08 0.037 40. BD ( 1) C 15- C 16 82. BD*( 1) C 17- C 18 1.28 1.00 0.032 40. BD ( 1) C 15- C 16 131. RY ( 1) C 5 1.57 1.58 0.044 40. BD ( 1) C 15- C 16 197. RY ( 1) C 17 1.92 1.41 0.046 41. BD ( 2) C 15- C 16 64. BD*( 1) C 4- C 5 0.80 0.92 0.024 41. BD ( 2) C 15- C 16 65. BD*( 2) C 4- C 5 7.72 0.34 0.046 41. BD ( 2) C 15- C 16 67. BD*( 1) C 5- C 6 1.35 0.66 0.027 41. BD ( 2) C 15- C 16 84. BD*( 2) C 17- O 22 21.46 0.29 0.071 41. BD ( 2) C 15- C 16 89. BD*( 1) C 25- H 27 0.75 0.73 0.021 42. BD ( 1) C 15- H 24 64. BD*( 1) C 4- C 5 2.49 1.13 0.047 42. BD ( 1) C 15- H 24 65. BD*( 2) C 4- C 5 1.01 0.55 0.021 42. BD ( 1) C 15- H 24 77. BD*( 1) C 15- C 16 0.74 1.13 0.026 42. BD ( 1) C 15- H 24 80. BD*( 1) C 16- C 17 0.63 0.93 0.022 42. BD ( 1) C 15- H 24 81. BD*( 1) C 16- H 23 4.88 0.94 0.061 42. BD ( 1) C 15- H 24 131. RY ( 1) C 5 0.99 1.45 0.034 42. BD ( 1) C 15- H 24 188. RY ( 2) C 16 0.67 1.38 0.027 43. BD ( 1) C 16- C 17 68. BD*( 1) C 5- C 15 3.31 1.06 0.053 43. BD ( 1) C 16- C 17 77. BD*( 1) C 15- C 16 1.51 1.22 0.038 43. BD ( 1) C 16- C 17 87. BD*( 1) C 18- H 21 0.96 1.03 0.028 43. BD ( 1) C 16- C 17 177. RY ( 1) C 15 2.42 1.70 0.057 43. BD ( 1) C 16- C 17 207. RY ( 1) C 18 1.12 1.36 0.035 43. BD ( 1) C 16- C 17 220. RY ( 1) O 22 0.90 1.74 0.035 44. BD ( 1) C 16- H 23 77. BD*( 1) C 15- C 16 0.93 1.14 0.029 44. BD ( 1) C 16- H 23 79. BD*( 1) C 15- H 24 3.27 0.97 0.050 44. BD ( 1) C 16- H 23 83. BD*( 1) C 17- O 22 2.97 1.09 0.051 44. BD ( 1) C 16- H 23 177. RY ( 1) C 15 1.05 1.62 0.037 45. BD ( 1) C 17- C 18 77. BD*( 1) C 15- C 16 1.72 1.20 0.041 45. BD ( 1) C 17- C 18 187. RY ( 1) C 16 0.97 1.75 0.037 45. BD ( 1) C 17- C 18 188. RY ( 2) C 16 0.80 1.45 0.030 45. BD ( 1) C 17- C 18 220. RY ( 1) O 22 0.98 1.72 0.037 46. BD ( 1) C 17- O 22 80. BD*( 1) C 16- C 17 0.57 1.34 0.025 46. BD ( 1) C 17- O 22 81. BD*( 1) C 16- H 23 0.58 1.36 0.025 47. BD ( 2) C 17- O 22 78. BD*( 2) C 15- C 16 4.33 0.41 0.037 47. BD ( 2) C 17- O 22 85. BD*( 1) C 18- H 19 1.51 0.79 0.031 47. BD ( 2) C 17- O 22 86. BD*( 1) C 18- H 20 1.51 0.79 0.031 48. BD ( 1) C 18- H 19 83. BD*( 1) C 17- O 22 1.54 1.08 0.036 48. BD ( 1) C 18- H 19 84. BD*( 2) C 17- O 22 4.85 0.51 0.044 49. BD ( 1) C 18- H 20 83. BD*( 1) C 17- O 22 1.52 1.08 0.036 49. BD ( 1) C 18- H 20 84. BD*( 2) C 17- O 22 4.92 0.51 0.045 50. BD ( 1) C 18- H 21 80. BD*( 1) C 16- C 17 3.09 0.93 0.048 50. BD ( 1) C 18- H 21 83. BD*( 1) C 17- O 22 1.00 1.08 0.029 51. BD ( 1) C 25- H 26 64. BD*( 1) C 4- C 5 2.86 1.13 0.051 51. BD ( 1) C 25- H 26 65. BD*( 2) C 4- C 5 1.97 0.54 0.029 52. BD ( 1) C 25- H 27 61. BD*( 1) C 3- C 4 2.60 0.89 0.043 52. BD ( 1) C 25- H 27 65. BD*( 2) C 4- C 5 0.58 0.54 0.016 52. BD ( 1) C 25- H 27 123. RY ( 3) C 4 0.68 1.48 0.028 53. BD ( 1) C 25- H 28 64. BD*( 1) C 4- C 5 0.60 1.13 0.023 53. BD ( 1) C 25- H 28 65. BD*( 2) C 4- C 5 5.15 0.54 0.047 53. BD ( 1) C 25- H 28 122. RY ( 2) C 4 0.85 1.37 0.030 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C13H20O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17932 2. CR ( 1) C 2 1.99999 -10.18230 3. CR ( 1) C 3 1.99999 -10.18844 4. CR ( 1) C 4 2.00000 -10.20089 5. CR ( 1) C 5 2.00000 -10.19184 6. CR ( 1) C 6 1.99999 -10.20232 7. CR ( 1) C 7 1.99999 -10.17252 8. CR ( 1) C 11 1.99999 -10.17360 9. CR ( 1) C 15 2.00000 -10.19986 10. CR ( 1) C 16 2.00000 -10.18619 11. CR ( 1) C 17 2.00000 -10.26494 12. CR ( 1) C 18 1.99999 -10.18276 13. CR ( 1) O 22 2.00000 -19.12248 14. CR ( 1) C 25 1.99999 -10.18206 15. LP ( 1) O 22 1.97814 -0.53155 197(v),80(v),82(v),224(g) 16. LP ( 2) O 22 1.88612 -0.24072 82(v),80(v),200(v),198(v) 79(r) 17. BD ( 1) C 1- C 2 1.98441 -0.50519 62(v),70(v),142(v),111(v) 60(g),55(g),57(g),58(g) 18. BD ( 1) C 1- C 6 1.97245 -0.49552 68(v),76(v),72(v),60(v) 101(v),67(g),165(v),69(g) 132(v),54(g),151(v),57(g) 70(g) 19. BD ( 1) C 1- H 33 1.98132 -0.45253 69(v),59(v) 20. BD ( 1) C 1- H 34 1.98198 -0.45482 67(v),58(v) 21. BD ( 1) C 2- C 3 1.98377 -0.50929 66(v),57(v),91(v),123(v) 61(g),62(g) 22. BD ( 1) C 2- H 31 1.98120 -0.45655 63(v),56(v),91(v) 23. BD ( 1) C 2- H 32 1.98188 -0.45753 55(v),61(v) 24. BD ( 1) C 3- C 4 1.97646 -0.52158 68(v),64(g),60(v),132(v) 89(v),232(v),101(v),131(v) 58(g) 25. BD ( 1) C 3- H 29 1.97301 -0.46069 65(v),54(v),64(v),102(v) 26. BD ( 1) C 3- H 30 1.96908 -0.45891 65(v),59(v),64(v),122(v) 101(v) 27. BD ( 1) C 4- C 5 1.97654 -0.59684 68(g),67(g),66(g),61(g) 79(v),141(v),178(v),70(v) 232(v) 28. BD ( 2) C 4- C 5 1.87416 -0.25569 78(v),69(v),90(v),63(v) 70(v),62(v),79(v),88(v) 77(v),179(v),233(v) 29. BD ( 1) C 4- C 25 1.98217 -0.52713 67(v),64(g),132(v),58(v) 111(v),89(g) 30. BD ( 1) C 5- C 6 1.95868 -0.50087 66(v),64(g),121(v),73(v) 77(v),57(v),75(v),78(v) 68(g),178(v),152(v),165(v) 91(v),70(g) 31. BD ( 1) C 5- C 15 1.97458 -0.54926 61(v),64(g),80(v),77(g) 187(v),121(v),55(v),141(v) 67(g),79(g) 32. BD ( 1) C 6- C 7 1.97209 -0.49531 65(v),74(v),56(v),164(v) 91(v),133(v),67(g),131(v) 55(g),64(v) 33. BD ( 1) C 6- C 11 1.97240 -0.49642 54(v),71(v),64(v),65(v) 92(v),151(v),67(g),131(v) 55(g) 34. BD ( 1) C 7- H 8 1.98991 -0.45889 70(v),141(v) 35. BD ( 1) C 7- H 9 1.98902 -0.45781 55(v) 36. BD ( 1) C 7- H 10 1.98903 -0.45780 67(v) 37. BD ( 1) C 11- H 12 1.99039 -0.45895 69(v),141(v) 38. BD ( 1) C 11- H 13 1.98782 -0.45817 67(v) 39. BD ( 1) C 11- H 14 1.99035 -0.46138 55(v),79(r),142(v) 40. BD ( 1) C 15- C 16 1.98164 -0.60642 68(g),197(v),81(g),131(v) 80(g),79(g),82(v),67(v) 41. BD ( 2) C 15- C 16 1.85365 -0.26269 84(v),65(v),67(v),64(v) 89(r) 42. BD ( 1) C 15- H 24 1.97316 -0.47231 81(v),64(v),65(v),131(v) 77(g),188(v),80(v) 43. BD ( 1) C 16- C 17 1.98346 -0.56404 68(v),177(v),77(g),207(v) 87(v),220(v) 44. BD ( 1) C 16- H 23 1.98195 -0.48594 79(v),83(v),177(v),77(g) 45. BD ( 1) C 17- C 18 1.99120 -0.54686 77(v),220(v),187(v),188(v) 46. BD ( 1) C 17- O 22 1.99634 -0.88263 81(v),80(g) 47. BD ( 2) C 17- O 22 1.97500 -0.35435 78(v),85(v),86(v) 48. BD ( 1) C 18- H 19 1.97513 -0.47499 84(v),83(v) 49. BD ( 1) C 18- H 20 1.97497 -0.47508 84(v),83(v) 50. BD ( 1) C 18- H 21 1.99066 -0.46961 80(v),83(v) 51. BD ( 1) C 25- H 26 1.98284 -0.46482 64(v),65(v) 52. BD ( 1) C 25- H 27 1.98900 -0.46759 61(v),123(v),65(v) 53. BD ( 1) C 25- H 28 1.97713 -0.46616 65(v),122(v),64(v) ------ non-Lewis ---------------------------------- 54. BD*( 1) C 1- C 2 0.01414 0.40158 55. BD*( 1) C 1- C 6 0.02477 0.38033 56. BD*( 1) C 1- H 33 0.01381 0.45060 57. BD*( 1) C 1- H 34 0.01162 0.45861 58. BD*( 1) C 2- C 3 0.01269 0.39948 59. BD*( 1) C 2- H 31 0.01515 0.45598 60. BD*( 1) C 2- H 32 0.01036 0.46106 61. BD*( 1) C 3- C 4 0.02235 0.42586 62. BD*( 1) C 3- H 29 0.01363 0.44760 63. BD*( 1) C 3- H 30 0.01794 0.43710 64. BD*( 1) C 4- C 5 0.02615 0.66113 65. BD*( 2) C 4- C 5 0.11685 0.07644 66. BD*( 1) C 4- C 25 0.01530 0.42259 67. BD*( 1) C 5- C 6 0.03846 0.39906 68. BD*( 1) C 5- C 15 0.02297 0.49633 69. BD*( 1) C 6- C 7 0.02309 0.37034 70. BD*( 1) C 6- C 11 0.01955 0.37123 71. BD*( 1) C 7- H 8 0.00649 0.46253 72. BD*( 1) C 7- H 9 0.00604 0.46323 73. BD*( 1) C 7- H 10 0.00698 0.45515 74. BD*( 1) C 11- H 12 0.00586 0.45798 75. BD*( 1) C 11- H 13 0.00638 0.45555 76. BD*( 1) C 11- H 14 0.00666 0.46459 77. BD*( 1) C 15- C 16 0.01239 0.65798 78. BD*( 2) C 15- C 16 0.08948 0.05150 79. BD*( 1) C 15- H 24 0.02413 0.48537 80. BD*( 1) C 16- C 17 0.06125 0.45542 81. BD*( 1) C 16- H 23 0.01664 0.47263 82. BD*( 1) C 17- C 18 0.05392 0.39635 83. BD*( 1) C 17- O 22 0.01180 0.60745 84. BD*( 2) C 17- O 22 0.15505 0.03185 85. BD*( 1) C 18- H 19 0.00589 0.43946 86. BD*( 1) C 18- H 20 0.00589 0.43883 87. BD*( 1) C 18- H 21 0.00441 0.46630 88. BD*( 1) C 25- H 26 0.00980 0.44503 89. BD*( 1) C 25- H 27 0.00818 0.46651 90. BD*( 1) C 25- H 28 0.01047 0.43749 91. RY ( 1) C 1 0.00454 1.14400 92. RY ( 2) C 1 0.00225 0.95873 93. RY ( 3) C 1 0.00106 1.10891 94. RY ( 4) C 1 0.00060 1.52478 95. RY ( 5) C 1 0.00019 1.92859 96. RY ( 6) C 1 0.00006 2.32611 97. RY ( 7) C 1 0.00005 2.02376 98. RY ( 8) C 1 0.00002 2.02791 99. RY ( 9) C 1 0.00001 2.10101 100. RY (10) C 1 0.00000 3.63854 101. RY ( 1) C 2 0.00387 1.12491 102. RY ( 2) C 2 0.00134 1.01522 103. RY ( 3) C 2 0.00082 0.74885 104. RY ( 4) C 2 0.00026 1.72158 105. RY ( 5) C 2 0.00019 1.90161 106. RY ( 6) C 2 0.00009 2.35825 107. RY ( 7) C 2 0.00008 2.13172 108. RY ( 8) C 2 0.00001 2.03046 109. RY ( 9) C 2 0.00001 2.06612 110. RY (10) C 2 0.00000 3.44181 111. RY ( 1) C 3 0.00326 0.98444 112. RY ( 2) C 3 0.00182 1.08789 113. RY ( 3) C 3 0.00101 0.97588 114. RY ( 4) C 3 0.00037 1.91218 115. RY ( 5) C 3 0.00023 1.77943 116. RY ( 6) C 3 0.00006 2.03825 117. RY ( 7) C 3 0.00003 2.59899 118. RY ( 8) C 3 0.00001 2.56531 119. RY ( 9) C 3 0.00001 2.39999 120. RY (10) C 3 0.00000 2.24696 121. RY ( 1) C 4 0.00392 1.26062 122. RY ( 2) C 4 0.00292 0.90095 123. RY ( 3) C 4 0.00230 1.01584 124. RY ( 4) C 4 0.00040 1.89588 125. RY ( 5) C 4 0.00024 1.90073 126. RY ( 6) C 4 0.00014 1.98649 127. RY ( 7) C 4 0.00011 2.24867 128. RY ( 8) C 4 0.00005 2.15045 129. RY ( 9) C 4 0.00003 3.13453 130. RY (10) C 4 0.00000 2.55559 131. RY ( 1) C 5 0.00553 0.97279 132. RY ( 2) C 5 0.00398 1.25691 133. RY ( 3) C 5 0.00258 1.11809 134. RY ( 4) C 5 0.00102 1.11035 135. RY ( 5) C 5 0.00040 2.09141 136. RY ( 6) C 5 0.00016 2.21660 137. RY ( 7) C 5 0.00011 2.00588 138. RY ( 8) C 5 0.00005 3.85703 139. RY ( 9) C 5 0.00002 2.65858 140. RY (10) C 5 0.00001 2.27269 141. RY ( 1) C 6 0.00408 1.09072 142. RY ( 2) C 6 0.00243 1.01996 143. RY ( 3) C 6 0.00170 1.09871 144. RY ( 4) C 6 0.00054 2.13350 145. RY ( 5) C 6 0.00041 2.06078 146. RY ( 6) C 6 0.00033 2.13884 147. RY ( 7) C 6 0.00029 2.09506 148. RY ( 8) C 6 0.00012 2.32099 149. RY ( 9) C 6 0.00007 1.90685 150. RY (10) C 6 0.00002 4.09597 151. RY ( 1) C 7 0.00242 0.91242 152. RY ( 2) C 7 0.00210 0.91211 153. RY ( 3) C 7 0.00084 1.25537 154. RY ( 4) C 7 0.00008 1.02045 155. RY ( 5) C 7 0.00005 1.92419 156. RY ( 6) C 7 0.00001 2.04642 157. RY ( 7) C 7 0.00001 2.07380 158. RY ( 8) C 7 0.00001 1.88461 159. RY ( 9) C 7 0.00000 2.08694 160. RY (10) C 7 0.00000 3.92360 161. RY ( 1) H 8 0.00085 0.71487 162. RY ( 1) H 9 0.00089 0.71135 163. RY ( 1) H 10 0.00102 0.68710 164. RY ( 1) C 11 0.00255 0.92408 165. RY ( 2) C 11 0.00199 0.94422 166. RY ( 3) C 11 0.00071 1.27797 167. RY ( 4) C 11 0.00006 1.19570 168. RY ( 5) C 11 0.00004 1.82850 169. RY ( 6) C 11 0.00002 2.01111 170. RY ( 7) C 11 0.00001 1.98601 171. RY ( 8) C 11 0.00001 2.08051 172. RY ( 9) C 11 0.00000 2.03242 173. RY (10) C 11 0.00000 3.81645 174. RY ( 1) H 12 0.00093 0.68072 175. RY ( 1) H 13 0.00096 0.68700 176. RY ( 1) H 14 0.00079 0.73006 177. RY ( 1) C 15 0.00585 1.13743 178. RY ( 2) C 15 0.00331 0.89490 179. RY ( 3) C 15 0.00088 1.31099 180. RY ( 4) C 15 0.00069 1.29705 181. RY ( 5) C 15 0.00035 1.55303 182. RY ( 6) C 15 0.00007 2.27310 183. RY ( 7) C 15 0.00006 2.88397 184. RY ( 8) C 15 0.00002 3.33763 185. RY ( 9) C 15 0.00002 2.13529 186. RY (10) C 15 0.00001 2.00930 187. RY ( 1) C 16 0.00442 1.20229 188. RY ( 2) C 16 0.00269 0.90658 189. RY ( 3) C 16 0.00098 0.88183 190. RY ( 4) C 16 0.00067 0.97961 191. RY ( 5) C 16 0.00019 1.95777 192. RY ( 6) C 16 0.00015 2.50102 193. RY ( 7) C 16 0.00004 2.30380 194. RY ( 8) C 16 0.00002 1.92023 195. RY ( 9) C 16 0.00002 3.76857 196. RY (10) C 16 0.00000 2.23849 197. RY ( 1) C 17 0.01686 0.80450 198. RY ( 2) C 17 0.00590 1.41445 199. RY ( 3) C 17 0.00220 1.53239 200. RY ( 4) C 17 0.00193 1.91808 201. RY ( 5) C 17 0.00076 1.64516 202. RY ( 6) C 17 0.00068 1.88990 203. RY ( 7) C 17 0.00018 1.86419 204. RY ( 8) C 17 0.00013 3.59854 205. RY ( 9) C 17 0.00003 1.60065 206. RY (10) C 17 0.00000 2.23529 207. RY ( 1) C 18 0.00201 0.79920 208. RY ( 2) C 18 0.00065 1.06431 209. RY ( 3) C 18 0.00029 1.54627 210. RY ( 4) C 18 0.00008 1.30431 211. RY ( 5) C 18 0.00002 1.68131 212. RY ( 6) C 18 0.00002 1.91454 213. RY ( 7) C 18 0.00001 3.20830 214. RY ( 8) C 18 0.00000 2.45085 215. RY ( 9) C 18 0.00000 1.60019 216. RY (10) C 18 0.00000 2.07183 217. RY ( 1) H 19 0.00077 0.65792 218. RY ( 1) H 20 0.00078 0.65816 219. RY ( 1) H 21 0.00161 0.65298 220. RY ( 1) O 22 0.00244 1.17553 221. RY ( 2) O 22 0.00039 1.04958 222. RY ( 3) O 22 0.00016 2.00550 223. RY ( 4) O 22 0.00004 1.84234 224. RY ( 5) O 22 0.00002 2.59637 225. RY ( 6) O 22 0.00002 1.89013 226. RY ( 7) O 22 0.00001 1.83332 227. RY ( 8) O 22 0.00000 3.16302 228. RY ( 9) O 22 0.00000 1.99540 229. RY (10) O 22 0.00000 2.04884 230. RY ( 1) H 23 0.00099 0.65356 231. RY ( 1) H 24 0.00271 0.73203 232. RY ( 1) C 25 0.00243 0.84004 233. RY ( 2) C 25 0.00064 1.47240 234. RY ( 3) C 25 0.00049 0.86557 235. RY ( 4) C 25 0.00009 1.34696 236. RY ( 5) C 25 0.00006 1.58076 237. RY ( 6) C 25 0.00002 2.15012 238. RY ( 7) C 25 0.00001 2.51109 239. RY ( 8) C 25 0.00001 3.14061 240. RY ( 9) C 25 0.00000 1.83078 241. RY (10) C 25 0.00000 2.15658 242. RY ( 1) H 26 0.00113 0.67981 243. RY ( 1) H 27 0.00094 0.73355 244. RY ( 1) H 28 0.00103 0.68336 245. RY ( 1) H 29 0.00139 0.67304 246. RY ( 1) H 30 0.00177 0.68438 247. RY ( 1) H 31 0.00148 0.71422 248. RY ( 1) H 32 0.00123 0.65425 249. RY ( 1) H 33 0.00165 0.70076 250. RY ( 1) H 34 0.00135 0.68346 ------------------------------- Total Lewis 104.92304 ( 98.9840%) Valence non-Lewis 0.92656 ( 0.8741%) Rydberg non-Lewis 0.15040 ( 0.1419%) ------------------------------- Total unit 1 106.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 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 0.06566465 1 1 0 89 0 2.000 1.125 2 72/140 0.06163750 84 141 0 445 0 0.215 0.060 3 68/1495 0.06090764 65 1688 -73 86 0 0.146 0.027 QPNRT(68/1495): D(0)=0.06566465; D(w)=0.06090764; dbmax=0.146; dbrms=0.027 Timing(sec): search=90.71; Gram matrix=104.43; minimize=1.43; other=4.48 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 6. C 1 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 0 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. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. O 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 25. C 0 0 0 1 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. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 1 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 0 1 1 2. C 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 4. C 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 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. C 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 16. C 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 17. C 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. O 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. C 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 1 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 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 14.95 2 8.23 ( C 4- C 5), C 5- C 15, ( C 15- C 16), C 16- C 17, ( C 17- O 22), O 22 3 6.78 ( C 17- C 18), C 17- O 22, C 18, ( O 22) 4 5.18 ( C 4- C 5), C 5- C 15, ( C 15- C 16), C 16- C 17, ( C 17- O 22), C 4 5 2.87 ( C 4- C 5), C 4- C 25, C 5- C 15, ( C 15- C 16), ( C 25- H 28), H 28 6 2.48 C 1- C 2, ( C 1- H 33), ( C 2- H 31), H 33 7 2.48 C 2- C 3, ( C 2- H 31), ( C 3- H 30), H 31 8 2.36 ( C 5- C 6), C 5- C 15, ( C 15- C 16), C 16- C 17, ( C 17- O 22), O 22 9 2.17 ( C 5- C 15), C 15- C 16, ( C 16- C 17), C 17- O 22, C 5, ( O 22) 10 1.96 C 3- C 4, ( C 3- H 30), ( C 4- C 5), C 5- C 15, ( C 15- C 16), H 30 11 1.90 C 15- C 16, ( C 15- H 24), ( C 16- C 17), ( C 16- H 23), C 17- O 22, C 16, ( O 22), H 24 12 1.83 C 4- C 5, ( C 4- C 25), ( C 5- C 6), C 6 13 1.83 ( C 1- C 2), C 1- C 6, ( C 6- C 11), C 2 14 1.75 C 1- C 2, ( C 1- C 6), ( C 2- H 32), C 6 15 1.70 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 16 1.67 C 15- C 16, ( C 15- H 24), ( C 16- C 17), ( C 16- H 23), C 17- O 22, C 16, ( O 22), H 23 17 1.57 ( C 18- H 19), C 18, H 19, ( O 22) 18 1.56 C 6- C 7, ( C 6- C 11), ( C 7- H 8), C 11 19 1.56 ( C 4- C 5), C 5- C 15, ( C 15- C 16), ( C 15- H 24), C 16- C 17, ( C 17- O 22), C 4, O 22 20 1.56 ( C 18- H 20), C 18, H 20, ( O 22) 21 1.46 ( C 5- C 6), C 5- C 15, ( C 15- C 16), ( C 16- C 17), C 17- O 22, C 6, C 16, ( O 22) 22 1.44 ( C 1- C 2), C 2- C 3, ( C 3- H 29), C 1 23 1.33 C 1- C 2, ( C 1- H 34), ( C 2- C 3), H 34 24 1.30 ( C 1- C 6), C 6- C 7, ( C 7- H 9), C 1 25 1.26 C 1- C 2, ( C 1- H 34), ( C 2- C 3), C 3 26 1.22 ( C 6- C 7), C 6- C 11, ( C 11- H 12), C 7 27 1.21 ( C 2- C 3), C 3- C 4, ( C 4- C 25), C 2 28 1.11 C 1- C 6, ( C 1- H 33), ( C 6- C 7), C 7 29 1.08 ( C 5- C 15), C 15- C 16, ( C 16- C 17), C 17 30 1.06 ( C 1- C 6), C 6- C 11, ( C 11- H 14), C 1 31 0.99 ( C 4- C 5), ( C 4- C 25), C 4, C 25 32 0.99 C 6- C 7, ( C 6- C 11), ( C 7- H 8), H 8 33 0.95 ( C 6- C 7), C 6- C 11, ( C 11- H 12), H 12 34 0.89 ( C 1- C 2), C 2- C 3, ( C 3- H 29), H 29 35 0.87 C 15- C 16, ( C 15- H 24), ( C 16- C 17), C 17- O 22, ( O 22), H 24 36 0.86 ( C 4- C 5), ( C 5- C 6), C 5- C 15, C 6- C 7, ( C 7- H 10), ( C 15- C 16), C 4, H 10 37 0.84 ( C 4- C 5), ( C 5- C 6), C 5- C 15, C 6- C 11, ( C 11- H 13), ( C 15- C 16), C 4, H 13 38 0.84 C 2- C 3, ( C 2- H 32), ( C 3- C 4), H 32 39 0.83 C 1- C 2, ( C 1- H 33), ( C 2- H 31), H 31 40 0.81 ( C 1- C 6), C 6- C 7, ( C 7- H 9), H 9 41 0.73 ( C 1- C 6), C 6- C 11, ( C 11- H 14), H 14 42 0.72 ( C 3- C 4), C 4- C 25, ( C 25- H 27), C 3 43 0.72 ( C 3- C 4), C 4- C 5, ( C 5- C 15), ( C 15- C 16), C 16- C 17, ( C 17- O 22), C 15, O 22 44 0.67 C 2- C 3, ( C 2- H 31), ( C 3- H 30), H 30 45 0.67 ( C 4- C 5), C 4- C 25, ( C 25- H 26), C 5 46 0.65 C 16- C 18, ( C 16- H 23), ( C 17- C 18), C 17- O 22, ( O 22), H 23 47 0.64 ( C 3- C 4), ( C 4- C 5), C 3, C 4 48 0.61 ( C 4- C 5), ( C 5- C 15), ( C 15- C 16), C 16- C 17, ( C 17- O 22), C 5, C 15, O 22 49 0.55 ( C 3- C 4), C 4- C 5, ( C 5- C 15), C 15 50 0.54 ( C 3- C 4), C 4- C 25, ( C 25- H 27), H 27 51 0.52 ( C 3- C 4), C 4- C 5, ( C 5- C 15), C 3 52 0.52 ( C 1- C 2), C 1- C 6, ( C 6- C 11), C 11 53 0.50 C 15- C 16, ( C 15- H 24), ( C 16- H 23), H 24 54 0.47 C 3- C 4, ( C 3- H 29), ( C 4- C 5), C 5- C 15, ( C 15- C 16), H 29 55 0.44 C 4- C 5, ( C 4- C 25), ( C 5- C 6), C 25 56 0.43 ( C 4- C 5), ( C 5- C 15), C 5, C 15 57 0.42 ( C 2- C 3), C 3- C 4, ( C 4- C 25), C 25 58 0.41 ( C 3- C 4), C 4- C 5, ( C 5- C 15), ( C 15- C 16), C 16- C 17, ( C 17- O 22), C 3, C 15 59 0.40 ( C 4- C 5), C 4- C 25, ( C 25- H 26), H 26 60 0.34 C 2- C 3, ( C 2- H 32), ( C 3- C 4), C 4 61 0.32 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 62 0.30 ( C 5- C 6), C 6- C 11, ( C 11- H 13), H 13 63 0.26 C 15- C 16, ( C 15- H 24), ( C 16- H 23), H 23 64 0.13 ( C 15- C 16), C 16- C 17, ( C 17- C 18), C 15 65 0.11 ( C 5- C 15), ( C 15- C 16), ( C 16- C 17), C 17- O 22, C 5, C 15, C 16, ( O 22) others 0.16 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0380 1.0296 0.0000 0.0000 0.0000 0.9780 0.0000 0.0000 0.0000 c --- 0.9929 0.0000 0.0000 0.0000 0.9488 0.0000 0.0000 0.0000 i --- 0.0367 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 2. C t 1.0296 0.0304 1.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9929 --- 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0367 --- 0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0245 0.0355 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9840 --- 0.9684 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0404 --- 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9876 0.1214 1.7702 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9684 --- 1.7205 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0192 --- 0.0497 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.7702 0.0402 0.9327 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7205 --- 0.9253 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0497 --- 0.0074 0.0000 0.0000 0.0000 6. C t 0.9780 0.0000 0.0000 0.0000 0.9327 0.0505 1.0086 0.0000 0.0000 c 0.9488 0.0000 0.0000 0.0000 0.9253 --- 0.9417 0.0000 0.0000 i 0.0292 0.0000 0.0000 0.0000 0.0074 --- 0.0669 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0086 0.0233 0.9745 0.9789 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9417 --- 0.7474 0.7444 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0669 --- 0.2271 0.2345 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9745 0.0099 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7474 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2271 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9789 0.0000 0.0081 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7444 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9882 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7591 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2291 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0021 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9384 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0637 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. C t 0.0000 0.0000 0.0000 0.0000 1.1922 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.1153 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0769 0.0000 0.0000 0.0000 0.0000 16. 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 17. 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 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. 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. C t 0.0000 0.0000 0.0000 1.0030 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0472 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. 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 29. H t 0.0000 0.0000 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 0.0000 0.9489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. H t 0.0000 0.9354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. H t 0.0000 0.9707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. H t 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. H t 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2361 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 1.1922 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.1153 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0769 0.0000 0.0000 0.0000 6. C t 0.0000 1.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0637 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. 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 10. H t 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0208 0.9782 0.9886 0.9820 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7454 0.7543 0.7489 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2328 0.2343 0.2331 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9782 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7454 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2328 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9886 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7543 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2343 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9820 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7489 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2331 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 1.8053 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.7037 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.1016 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8053 0.0514 1.1008 0.0065 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.7037 --- 0.9855 0.0001 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1016 --- 0.1153 0.0064 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1008 0.0108 0.9257 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 --- 0.8951 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1153 --- 0.0307 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.9257 0.0992 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8951 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0307 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7458 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2385 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9841 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7461 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2379 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7429 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2561 22. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9627 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2400 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7227 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9502 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7286 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9323 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6929 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. 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. 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 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 0.0000 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 1.0030 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9558 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0472 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. 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 10. 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 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9323 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6929 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.9502 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7286 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2216 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 1.9627 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.2400 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.9843 0.9841 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7458 0.7461 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2385 0.2379 0.2561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. O t 0.0000 0.0000 0.0000 1.9488 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0258 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 0.0328 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0186 0.9893 0.9874 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7525 0.7390 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2368 0.2484 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9893 0.0040 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7525 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2368 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9874 0.0000 0.0054 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7390 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2484 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9713 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7387 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2325 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 0.0000 0.9558 0.9741 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7297 0.7380 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2261 0.2361 2. C t 0.0000 0.0000 0.0000 0.9354 0.9707 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7162 0.7341 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2192 0.2367 0.0000 0.0000 3. C t 0.0000 0.9720 0.9489 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7324 0.7169 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2396 0.2320 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. 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 9. 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 10. 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 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. 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 16. 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 17. 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 18. 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 19. 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 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. 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 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. C t 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2325 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. H t 0.0287 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0137 0.0000 0.0000 0.0000 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 30. H t 0.0000 0.0000 0.0263 0.0000 0.0000 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 31. H t 0.0000 0.0000 0.0000 0.0331 0.0000 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 32. H t 0.0000 0.0000 0.0000 0.0000 0.0084 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 0.0248 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 0.0133 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 3.9376 3.4094 0.5282 7.9512 2. C 3.9602 3.4272 0.5330 7.9811 3. C 3.9329 3.4017 0.5312 7.9367 4. C 3.7608 3.6447 0.1161 7.7646 5. C 3.8951 3.7611 0.1340 7.8704 6. C 3.9215 3.7542 0.1673 7.9439 7. C 3.9502 3.1926 0.7576 7.9470 8. H 0.9745 0.7474 0.2271 1.9687 9. H 0.9789 0.7444 0.2345 1.9740 10. H 0.9882 0.7591 0.2291 2.0000 11. C 3.9510 3.1870 0.7639 7.9436 12. H 0.9782 0.7454 0.2328 1.9755 13. H 0.9886 0.7543 0.2343 2.0000 14. H 0.9820 0.7489 0.2331 1.9788 15. C 3.9298 3.5119 0.4179 7.9214 16. C 3.8628 3.4179 0.4449 7.8284 17. C 3.9892 3.1206 0.8687 8.0000 18. C 3.8996 3.1299 0.7696 7.9974 19. H 0.9843 0.7458 0.2385 2.0000 20. H 0.9841 0.7461 0.2379 1.9994 21. H 0.9990 0.7429 0.2561 1.9980 22. O 1.9627 1.2400 0.7227 7.8229 23. H 0.9502 0.7286 0.2216 1.9519 24. H 0.9323 0.6929 0.2394 1.9302 25. C 3.9510 3.1860 0.7650 7.9391 26. H 0.9893 0.7525 0.2368 1.9867 27. H 0.9874 0.7390 0.2484 1.9856 28. H 0.9713 0.7387 0.2325 2.0000 29. H 0.9720 0.7324 0.2396 1.9712 30. H 0.9489 0.7169 0.2320 1.9504 31. H 0.9354 0.7162 0.2192 1.9369 32. H 0.9707 0.7341 0.2367 1.9582 33. H 0.9558 0.7297 0.2261 1.9613 34. H 0.9741 0.7380 0.2361 1.9749 $NRTSTR STR ! Wgt=14.95%; rhoNL=1.07696; D(0)=0.06566 LONE 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=8.23%; rhoNL=2.82751; D(0)=0.10637 LONE 22 3 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 S 4 5 S 4 25 S 5 6 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 D 16 17 S 16 23 S 17 18 S 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=6.78%; rhoNL=1.99649; D(0)=0.08939 LONE 18 1 22 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 T 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=5.18%; rhoNL=3.25039; D(0)=0.11404 LONE 4 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 S 4 5 S 4 25 S 5 6 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 D 16 17 S 16 23 S 17 18 S 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=2.87%; rhoNL=3.42270; D(0)=0.11702 LONE 22 2 28 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 S 4 5 D 4 25 S 5 6 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 END END STR ! Wgt=2.48%; rhoNL=2.93902; D(0)=0.10844 LONE 22 2 33 1 END BOND D 1 2 S 1 6 S 1 34 S 2 3 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=2.48%; rhoNL=2.92664; D(0)=0.10822 LONE 22 2 31 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 D 2 3 S 2 32 S 3 4 S 3 29 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=2.36%; rhoNL=3.14901; D(0)=0.11225 LONE 22 3 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 D 16 17 S 16 23 S 17 18 S 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=2.17%; rhoNL=2.92198; D(0)=0.10813 LONE 5 1 22 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 T 15 16 S 15 24 S 16 23 S 17 18 T 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.96%; rhoNL=3.42102; D(0)=0.11700 LONE 22 2 30 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 D 3 4 S 3 29 S 4 5 S 4 25 S 5 6 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.90%; rhoNL=3.84319; D(0)=0.12400 LONE 16 1 22 1 24 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 T 15 16 S 17 18 T 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.83%; rhoNL=2.93228; D(0)=0.10832 LONE 6 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 T 4 5 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.83%; rhoNL=2.95096; D(0)=0.10866 LONE 2 1 22 2 END BOND D 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.75%; rhoNL=2.75201; D(0)=0.10494 LONE 6 1 22 2 END BOND D 1 2 S 1 33 S 1 34 S 2 3 S 2 31 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.70%; rhoNL=2.81413; D(0)=0.10612 LONE 4 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 S 4 5 S 4 25 D 5 6 S 5 15 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.67%; rhoNL=3.82149; D(0)=0.12365 LONE 16 1 22 1 23 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 T 15 16 S 17 18 T 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.57%; rhoNL=2.95827; D(0)=0.10880 LONE 18 1 19 1 22 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.56%; rhoNL=2.80598; D(0)=0.10596 LONE 11 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 D 6 7 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.56%; rhoNL=3.79593; D(0)=0.12324 LONE 4 1 22 3 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 S 4 5 S 4 25 S 5 6 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 D 16 17 S 16 23 S 17 18 S 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.56%; rhoNL=2.95825; D(0)=0.10880 LONE 18 1 20 1 22 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.46%; rhoNL=3.86065; D(0)=0.12428 LONE 6 1 16 1 22 1 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 D 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 S 15 16 S 15 24 S 16 23 S 17 18 T 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.44%; rhoNL=2.77101; D(0)=0.10530 LONE 1 1 22 2 END BOND S 1 6 S 1 33 S 1 34 D 2 3 S 2 31 S 2 32 S 3 4 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.33%; rhoNL=3.01739; D(0)=0.10988 LONE 22 2 34 1 END BOND D 1 2 S 1 6 S 1 33 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.30%; rhoNL=2.79405; D(0)=0.10574 LONE 1 1 22 2 END BOND S 1 2 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 D 6 7 S 6 11 S 7 8 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.26%; rhoNL=2.76946; D(0)=0.10527 LONE 3 1 22 2 END BOND D 1 2 S 1 6 S 1 33 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.22%; rhoNL=2.79865; D(0)=0.10582 LONE 7 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 D 6 11 S 7 8 S 7 9 S 7 10 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.21%; rhoNL=2.97777; D(0)=0.10916 LONE 2 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 31 S 2 32 D 3 4 S 3 29 S 3 30 D 4 5 S 5 6 S 5 15 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.11%; rhoNL=2.79302; D(0)=0.10572 LONE 7 1 22 2 END BOND S 1 2 D 1 6 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.08%; rhoNL=2.93405; D(0)=0.10835 LONE 17 1 22 2 END BOND S 1 2 S 1 6 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 6 7 S 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 S 11 14 T 15 16 S 15 24 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END STR ! Wgt=1.06%; rhoNL=2.79940; D(0)=0.10584 LONE 1 1 22 2 END BOND S 1 2 S 1 33 S 1 34 S 2 3 S 2 31 S 2 32 S 3 4 S 3 29 S 3 30 D 4 5 S 4 25 S 5 6 S 5 15 S 6 7 D 6 11 S 7 8 S 7 9 S 7 10 S 11 12 S 11 13 D 15 16 S 15 24 S 16 17 S 16 23 S 17 18 D 17 22 S 18 19 S 18 20 S 18 21 S 25 26 S 25 27 S 25 28 END END $END NBO analysis completed in 203.31 CPU seconds (205 wall seconds) Maximum scratch memory used by NBO was 65306829 words (498.25 MB) Maximum scratch memory used by G16NBO was 104189 words (0.79 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513806/Gau-19790.EUF" Read unf file /scratch/webmo-13362/513806/Gau-19790.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title b-ionone 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= -582.636231699 dipole= 0.854856767335 0.890511346125 0.541889341471 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\\b-ionone C13H20O\\0,1\C\C,1,1.52645247\C,2,1.527176474,1,109.1508 631\C,3,1.514945751,2,113.7703132,1,46.451278,0\C,4,1.358289591,3,122. 5628075,2,-15.14859875,0\C,5,1.548915413,4,122.6985039,3,-4.09787409,0 \C,6,1.547559593,5,109.0715675,4,112.0200605,0\H,7,1.095544625,6,111.6 813437,5,-63.42368514,0\H,7,1.095612924,6,111.0636683,5,56.4940178,0\H ,7,1.097216168,6,110.5084852,5,176.2091283,0\C,6,1.547935384,5,111.023 2722,4,-128.6311772,0\H,11,1.096267441,6,111.3113438,5,52.31554621,0\H ,11,1.096687241,6,109.3912162,5,171.3475403,0\H,11,1.09428447,6,112.82 1482,5,-69.59686288,0\C,5,1.47080378,4,122.5605648,3,176.2243407,0\C,1 5,1.348726003,5,127.8172615,4,-43.16731105,0\C,16,1.486359357,15,120.8 67278,5,-178.6036961,0\C,17,1.520358997,16,116.2679742,15,177.7738409, 0\H,18,1.097685007,17,110.5109177,16,-58.55327969,0\H,18,1.09777011,17 ,110.46784,16,59.48381299,0\H,18,1.091557177,17,109.846206,16,-179.575 3123,0\O,17,1.223922228,16,122.4392909,15,-1.98101415,0\H,16,1.0873268 83,15,121.4925346,5,-0.57473359,0\H,15,1.089067926,5,117.396431,4,140. 382374,0\C,4,1.510957209,3,112.6032948,2,166.9586449,0\H,25,1.09844814 6,4,109.5356978,3,40.42113736,0\H,25,1.091299764,4,113.240425,3,161.56 82084,0\H,25,1.099498881,4,111.3221713,3,-76.64619624,0\H,3,1.09991542 9,2,110.5990857,1,168.8045288,0\H,3,1.102669735,2,109.9565488,1,-75.65 021638,0\H,2,1.097655609,1,110.2606608,6,59.11039679,0\H,2,1.09674653, 1,110.704923,6,176.8325443,0\H,1,1.099733082,2,108.5001726,3,59.290278 2,0\H,1,1.097681618,2,111.0353345,3,175.9665556,0\\Version=ES64L-G16Re vC.01\State=1-A\HF=-582.6362317\RMSD=5.284e-09\Dipole=-0.4631016,-0.45 41465,1.1818301\Quadrupole=-0.0366177,2.2554068,-2.2187891,-0.0418626, 5.2778711,4.3214658\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 45 minutes 44.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 6.4 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 18:01:02 2020.