Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/323238/Gau-7204.inp" -scrdir="/scratch/webmo-13362/323238/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7205. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Dec-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------------------- C12H17(+1) ibuprofen synthesis cation ------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 C 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 H 13 B13 12 A12 11 D11 0 H 13 B14 12 A13 11 D12 0 H 13 B15 12 A14 11 D13 0 C 12 B16 11 A15 6 D14 0 H 17 B17 12 A16 11 D15 0 H 17 B18 12 A17 11 D16 0 H 17 B19 12 A18 11 D17 0 H 12 B20 11 A19 6 D18 0 H 11 B21 12 A20 13 D19 0 H 11 B22 12 A21 13 D20 0 H 5 B23 6 A22 7 D21 0 H 4 B24 5 A23 6 D22 0 H 2 B25 1 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.47464 B2 1.38467 B3 1.43903 B4 1.37268 B5 1.41901 B6 1.42116 B7 1.43718 B8 1.08437 B9 1.08539 B10 1.49294 B11 1.5707 B12 1.53446 B13 1.09509 B14 1.09547 B15 1.09654 B16 1.53342 B17 1.09476 B18 1.09723 B19 1.09606 B20 1.09907 B21 1.09692 B22 1.09563 B23 1.08577 B24 1.08659 B25 1.09097 B26 1.10083 B27 1.08984 B28 1.10084 A1 128.89574 A2 118.60214 A3 120.77905 A4 120.67415 A5 119.00004 A6 118.10629 A7 119.9334 A8 119.98838 A9 119.99017 A10 113.31718 A11 108.88379 A12 110.14915 A13 111.7675 A14 111.13801 A15 112.10966 A16 110.1061 A17 111.11026 A18 112.50241 A19 107.28559 A20 107.66995 A21 108.63464 A22 119.16638 A23 120.37107 A24 114.95902 A25 108.90141 A26 115.14259 A27 108.89495 D1 179.89256 D2 179.90794 D3 -0.08805 D4 0.14585 D5 -0.008 D6 179.81011 D7 179.63742 D8 179.01533 D9 -78.25029 D10 172.16195 D11 -178.26536 D12 -58.35939 D13 62.48455 D14 -64.04145 D15 -179.53137 D16 -60.67364 D17 60.72366 D18 55.0968 D19 51.6886 D20 -64.8803 D21 179.63822 D22 179.62947 D23 179.93771 D24 -123.23386 D25 -0.07663 D26 123.08889 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 1.474640 3 6 0 1.077672 0.000000 2.344080 4 6 0 0.820530 0.002369 3.759949 5 6 0 1.855356 0.000572 4.661821 6 6 0 3.202956 -0.005542 4.217369 7 6 0 3.467967 -0.006631 2.821133 8 6 0 2.445952 -0.004112 1.904442 9 1 0 2.673632 -0.009093 0.844251 10 1 0 4.499485 -0.015683 2.483560 11 6 0 4.316681 0.014800 5.211389 12 6 0 4.582586 1.438984 5.818084 13 6 0 5.601077 1.310686 6.958609 14 1 0 5.778779 2.288989 7.417483 15 1 0 5.249910 0.630513 7.742250 16 1 0 6.563323 0.936463 6.589235 17 6 0 5.052909 2.440116 4.756051 18 1 0 5.236076 3.417112 5.214767 19 1 0 5.992791 2.113381 4.293695 20 1 0 4.313663 2.585423 3.959972 21 1 0 3.633033 1.796447 6.240605 22 1 0 4.065195 -0.658463 6.040067 23 1 0 5.242685 -0.348574 4.752182 24 1 0 1.649758 -0.004568 5.727937 25 1 0 -0.209573 0.000994 4.105735 26 1 0 -0.989081 0.001075 1.934996 27 1 0 -0.570785 0.871126 -0.356603 28 1 0 0.986585 0.001320 -0.463045 29 1 0 -0.568606 -0.872610 -0.356489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474640 0.000000 3 C 2.579939 1.384667 0.000000 4 C 3.848440 2.428149 1.439032 0.000000 5 C 5.017462 3.687881 2.444732 1.372677 0.000000 6 C 5.295769 4.216814 2.833033 2.425954 1.419015 7 C 4.470528 3.720199 2.437443 2.808982 2.447182 8 C 3.099935 2.483430 1.437180 2.466768 2.819923 9 H 2.803774 2.746958 2.190127 3.454766 3.904294 10 H 5.139425 4.611240 3.424691 3.894125 3.425858 11 C 6.767018 5.709400 4.325836 3.785486 2.521973 12 C 7.544592 6.475822 5.140409 4.522483 3.292986 13 C 9.028410 7.947570 6.593403 5.898877 4.584982 14 H 9.677438 8.599484 7.285554 6.571942 5.312605 15 H 9.375582 8.200124 6.851668 5.989382 4.626972 16 H 9.347309 8.373365 6.999333 6.469704 5.172598 17 C 7.355683 6.500286 5.251122 4.984764 4.023009 18 H 8.141679 7.285718 6.099985 5.768363 4.838157 19 H 7.669142 6.951762 5.694363 5.611911 4.660241 20 H 6.401053 5.609721 4.446027 4.349041 3.635563 21 H 7.441190 6.256243 4.993997 4.157229 2.979575 22 H 7.310389 6.148374 4.797831 4.020384 2.686499 23 H 7.084524 6.192699 4.823669 4.545673 3.406474 24 H 5.960788 4.562046 3.431879 2.135567 1.085772 25 H 4.111080 2.639428 2.181841 1.086592 2.138496 26 H 2.173129 1.090967 2.106850 2.570048 3.940355 27 H 1.100828 2.106682 3.281761 4.431308 5.641684 28 H 1.089845 2.174391 2.808603 4.226258 5.197982 29 H 1.100838 2.106607 3.280968 4.431743 5.641053 6 7 8 9 10 6 C 0.000000 7 C 1.421165 0.000000 8 C 2.433659 1.372896 0.000000 9 H 3.414399 2.130501 1.084374 0.000000 10 H 2.164991 1.085388 2.133662 2.453797 0.000000 11 C 1.492940 2.536553 3.799459 4.666056 2.734117 12 C 2.559750 3.509116 4.686612 5.520874 3.638957 13 C 3.872703 4.837788 6.101484 6.906310 4.795708 14 H 4.705365 5.633485 6.838105 7.624335 5.593898 15 H 4.125454 5.272445 6.507299 7.391123 5.351124 16 H 4.219619 4.966815 6.307513 7.002043 4.692821 17 C 3.113478 3.498931 4.571888 5.192471 3.391377 18 H 4.104014 4.536266 5.517955 6.116077 4.448160 19 H 3.504117 3.610765 4.772041 5.236446 3.168510 20 H 2.830728 2.954809 3.797268 4.373663 2.996676 21 H 2.743285 3.869255 4.842881 5.770707 4.260275 22 H 2.119431 3.338129 4.489267 5.417991 3.640125 23 H 2.136396 2.644901 4.006244 4.689051 2.410354 24 H 2.166620 3.428615 3.905515 4.989862 4.318223 25 H 3.414362 3.895454 3.449280 4.353189 4.980659 26 H 4.773097 4.544290 3.435172 3.821687 5.515937 27 H 5.994238 5.213441 3.870279 3.569744 5.878826 28 H 5.178671 4.116205 2.781146 2.134306 4.585111 29 H 5.991383 5.209714 3.866995 3.563642 5.872457 11 12 13 14 15 11 C 0.000000 12 C 1.570695 0.000000 13 C 2.526216 1.534464 0.000000 14 H 3.489487 2.170590 1.095090 0.000000 15 H 2.766817 2.191201 1.095467 1.770796 0.000000 16 H 2.792011 2.184152 1.096539 1.769415 1.774290 17 C 2.575175 1.533423 2.535224 2.762779 3.497265 18 H 3.524348 2.168878 2.758848 2.533603 3.762113 19 H 2.838230 2.183404 2.810609 3.136031 3.826657 20 H 2.859048 2.199824 3.503457 3.766805 4.359342 21 H 2.168162 1.099070 2.150509 2.496370 2.495722 22 H 1.096920 2.171693 2.660864 3.677107 2.441810 23 H 1.095626 2.183402 2.783866 3.787871 3.146295 24 H 2.716555 3.270083 4.342506 5.016351 4.173952 25 H 4.659360 5.288170 6.604380 7.215467 6.589878 26 H 6.235868 6.941860 8.389395 9.005339 8.546661 27 H 7.458093 8.062658 9.581096 10.137243 9.976462 28 H 6.579432 7.379071 8.836793 9.502698 9.268155 29 H 7.460214 8.366815 9.815417 10.522340 10.084844 16 17 18 19 20 16 H 0.000000 17 C 2.811207 0.000000 18 H 3.131192 1.094756 0.000000 19 H 2.641996 1.097227 1.766552 0.000000 20 H 3.833153 1.096057 1.765521 1.775856 0.000000 21 H 3.073713 2.152733 2.499729 3.075608 2.507395 22 H 3.014302 3.496494 4.319999 3.801126 3.861518 23 H 2.601955 2.795143 3.793998 2.614209 3.177895 24 H 5.076464 4.301451 4.983263 5.040307 4.114626 25 H 7.274270 5.836605 6.523413 6.554909 5.211544 26 H 8.920521 7.100205 7.821687 7.666279 6.236864 27 H 9.957129 7.760598 8.440488 8.139348 6.740138 28 H 9.039312 7.051360 7.871681 7.221459 6.108201 29 H 10.118312 8.289370 9.117836 8.578594 7.377423 21 22 23 24 25 21 H 0.000000 22 H 2.500712 0.000000 23 H 3.067165 1.772332 0.000000 24 H 2.727612 2.521772 3.738925 0.000000 25 H 4.748363 4.738161 5.501564 2.467526 0.000000 26 H 6.567007 6.544639 6.847897 4.620596 2.306456 27 H 7.877275 8.046697 7.834780 6.535999 4.560709 28 H 7.427322 7.225207 6.740579 6.226403 4.722769 29 H 8.264339 7.901512 7.755271 6.534132 4.561089 26 27 28 29 26 H 0.000000 27 H 2.486641 0.000000 28 H 3.107065 1.786979 0.000000 29 H 2.488177 1.743737 1.787100 0.000000 Stoichiometry C12H17(1+) Framework group C1[X(C12H17)] Deg. of freedom 81 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 4.603103 -0.710073 0.216471 2 6 0 3.568900 0.328752 0.377191 3 6 0 2.222841 0.272346 0.057432 4 6 0 1.405062 1.428557 0.312826 5 6 0 0.065896 1.422211 0.011435 6 6 0 -0.541878 0.274786 -0.560954 7 6 0 0.256497 -0.872919 -0.816061 8 6 0 1.597156 -0.885212 -0.520552 9 1 0 2.186149 -1.771676 -0.728242 10 1 0 -0.209680 -1.747854 -1.257916 11 6 0 -2.004076 0.276763 -0.862357 12 6 0 -2.900803 0.048874 0.406907 13 6 0 -4.370461 0.264332 0.021858 14 1 0 -5.012599 0.140538 0.900240 15 1 0 -4.541830 1.268471 -0.381112 16 1 0 -4.692760 -0.464309 -0.731536 17 6 0 -2.680859 -1.335822 1.027897 18 1 0 -3.326354 -1.462669 1.902961 19 1 0 -2.932322 -2.132430 0.316498 20 1 0 -1.647016 -1.487809 1.358668 21 1 0 -2.621043 0.812845 1.145850 22 1 0 -2.276540 1.248379 -1.292426 23 1 0 -2.240816 -0.496402 -1.601658 24 1 0 -0.540283 2.302627 0.202000 25 1 0 1.866631 2.311989 0.745474 26 1 0 3.921593 1.266588 0.808793 27 1 0 5.066060 -0.906873 1.195635 28 1 0 4.253515 -1.649079 -0.212269 29 1 0 5.419024 -0.307908 -0.403514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5920360 0.4026552 0.3798530 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 28 0 S 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 **** There are 214 symmetry adapted cartesian basis functions of A symmetry. There are 214 symmetry adapted basis functions of A symmetry. 214 basis functions, 404 primitive gaussians, 214 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7401633488 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 214 RedAO= T EigKep= 4.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.267737313 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0102 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.42460 -10.39337 -10.38554 -10.38272 -10.38220 Alpha occ. eigenvalues -- -10.36185 -10.36066 -10.35449 -10.32725 -10.31968 Alpha occ. eigenvalues -- -10.28470 -10.27844 -1.04369 -0.98653 -0.93648 Alpha occ. eigenvalues -- -0.92748 -0.89838 -0.84356 -0.79673 -0.78729 Alpha occ. eigenvalues -- -0.77499 -0.73847 -0.68914 -0.67103 -0.64952 Alpha occ. eigenvalues -- -0.62773 -0.60247 -0.59594 -0.58863 -0.58430 Alpha occ. eigenvalues -- -0.56735 -0.55849 -0.54778 -0.53633 -0.53101 Alpha occ. eigenvalues -- -0.51663 -0.50363 -0.49243 -0.48125 -0.46437 Alpha occ. eigenvalues -- -0.44786 -0.44449 -0.43036 -0.42666 Alpha virt. eigenvalues -- -0.28571 -0.17074 -0.14546 -0.05681 -0.04930 Alpha virt. eigenvalues -- -0.03565 -0.02186 -0.01547 -0.00513 0.00865 Alpha virt. eigenvalues -- 0.01896 0.02732 0.03063 0.03504 0.04709 Alpha virt. eigenvalues -- 0.05139 0.05467 0.06245 0.07221 0.07831 Alpha virt. eigenvalues -- 0.08520 0.09469 0.10209 0.11732 0.12268 Alpha virt. eigenvalues -- 0.14211 0.16765 0.17034 0.18283 0.19178 Alpha virt. eigenvalues -- 0.25948 0.30249 0.33438 0.33903 0.34773 Alpha virt. eigenvalues -- 0.35659 0.37475 0.37861 0.39784 0.40016 Alpha virt. eigenvalues -- 0.40885 0.41292 0.41911 0.42882 0.43787 Alpha virt. eigenvalues -- 0.44580 0.45759 0.46706 0.50140 0.52178 Alpha virt. eigenvalues -- 0.52800 0.53961 0.54880 0.55598 0.58546 Alpha virt. eigenvalues -- 0.59706 0.59881 0.61725 0.62383 0.65565 Alpha virt. eigenvalues -- 0.67313 0.68219 0.68834 0.69223 0.70632 Alpha virt. eigenvalues -- 0.71369 0.72922 0.74537 0.75272 0.76522 Alpha virt. eigenvalues -- 0.78353 0.78952 0.80057 0.80415 0.81465 Alpha virt. eigenvalues -- 0.82312 0.82905 0.83232 0.84285 0.85028 Alpha virt. eigenvalues -- 0.86835 0.88813 0.90276 0.91217 0.95058 Alpha virt. eigenvalues -- 0.99595 1.00873 1.04257 1.07080 1.08298 Alpha virt. eigenvalues -- 1.13040 1.18388 1.18613 1.23415 1.25865 Alpha virt. eigenvalues -- 1.27426 1.27620 1.29089 1.32516 1.32898 Alpha virt. eigenvalues -- 1.34929 1.35448 1.39262 1.44435 1.50645 Alpha virt. eigenvalues -- 1.54105 1.59054 1.61089 1.65120 1.65765 Alpha virt. eigenvalues -- 1.67498 1.69083 1.72254 1.73153 1.74135 Alpha virt. eigenvalues -- 1.75501 1.77919 1.79660 1.82063 1.84136 Alpha virt. eigenvalues -- 1.85292 1.87272 1.88301 1.89603 1.94682 Alpha virt. eigenvalues -- 1.95670 1.97628 1.98786 1.98948 2.03603 Alpha virt. eigenvalues -- 2.06927 2.08245 2.12904 2.13276 2.14559 Alpha virt. eigenvalues -- 2.15145 2.15824 2.19362 2.21086 2.22074 Alpha virt. eigenvalues -- 2.29853 2.30742 2.34157 2.36619 2.37984 Alpha virt. eigenvalues -- 2.40480 2.45050 2.46629 2.48548 2.56453 Alpha virt. eigenvalues -- 2.59191 2.61523 2.67358 2.69083 2.74702 Alpha virt. eigenvalues -- 2.77724 2.97145 3.21919 3.89093 3.94300 Alpha virt. eigenvalues -- 3.95797 3.98969 4.04036 4.13291 4.15298 Alpha virt. eigenvalues -- 4.18354 4.21986 4.31609 4.46629 4.55818 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.42460 -10.39337 -10.38554 -10.38272 -10.38220 1 1 C 1S 0.00213 0.00000 -0.00011 -0.00001 -0.00007 2 2S -0.00011 0.00000 -0.00004 -0.00004 -0.00005 3 2PX 0.00024 0.00001 0.00004 0.00001 0.00002 4 2PY -0.00017 -0.00001 -0.00002 -0.00002 0.00001 5 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00001 6 3S 0.00377 0.00000 -0.00046 0.00018 0.00064 7 3PX -0.00209 0.00004 0.00032 -0.00006 -0.00013 8 3PY 0.00072 0.00005 0.00002 0.00012 0.00005 9 3PZ -0.00019 0.00003 0.00008 0.00003 -0.00001 10 4XX -0.00021 -0.00001 0.00001 -0.00001 -0.00005 11 4YY -0.00037 0.00000 0.00005 -0.00003 -0.00003 12 4ZZ -0.00010 0.00000 -0.00002 -0.00002 -0.00003 13 4XY 0.00021 0.00000 -0.00002 0.00001 0.00001 14 4XZ 0.00005 0.00000 0.00000 0.00001 0.00000 15 4YZ -0.00008 0.00000 0.00003 0.00000 0.00001 16 2 C 1S 0.99282 0.00001 -0.00780 0.00049 0.00044 17 2S 0.04913 -0.00003 -0.00085 -0.00008 -0.00005 18 2PX -0.00011 -0.00003 0.00040 -0.00007 -0.00006 19 2PY -0.00013 0.00000 0.00005 -0.00003 0.00002 20 2PZ -0.00007 0.00000 0.00011 -0.00003 -0.00001 21 3S -0.01531 0.00114 0.00460 0.00131 0.00132 22 3PX 0.00108 -0.00048 -0.00175 -0.00063 -0.00085 23 3PY 0.00194 -0.00007 -0.00047 -0.00017 0.00039 24 3PZ 0.00097 -0.00015 -0.00057 -0.00020 -0.00004 25 4XX -0.00897 0.00002 -0.00042 0.00013 0.00014 26 4YY -0.00926 0.00001 -0.00015 0.00006 0.00005 27 4ZZ -0.00943 0.00000 -0.00011 -0.00001 0.00000 28 4XY -0.00010 0.00000 0.00001 -0.00001 -0.00001 29 4XZ 0.00009 0.00001 -0.00008 0.00004 0.00003 30 4YZ 0.00007 0.00001 -0.00003 0.00003 0.00003 31 3 C 1S 0.00738 -0.00039 0.98843 -0.06902 -0.06244 32 2S -0.00018 -0.00023 0.04965 -0.00397 -0.00365 33 2PX -0.00042 0.00007 0.00009 0.00024 0.00021 34 2PY 0.00004 0.00001 0.00001 -0.00027 0.00028 35 2PZ -0.00008 0.00001 0.00002 -0.00005 0.00015 36 3S 0.00641 0.00304 -0.01884 0.00903 0.00917 37 3PX 0.00217 -0.00264 0.00145 -0.00516 -0.00500 38 3PY -0.00173 -0.00007 0.00031 0.00193 -0.00232 39 3PZ -0.00017 -0.00058 0.00045 -0.00042 -0.00199 40 4XX -0.00051 -0.00004 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71 4YY 0.00524 72 4ZZ -0.02036 73 4XY 0.01262 74 4XZ 0.00513 75 4YZ 0.00394 76 6 C 1S 1.99222 77 2S 0.73916 78 2PX 0.77201 79 2PY 0.73387 80 2PZ 0.50033 81 3S 0.48359 82 3PX 0.15672 83 3PY 0.13707 84 3PZ 0.27250 85 4XX 0.00126 86 4YY -0.00219 87 4ZZ -0.01960 88 4XY 0.01398 89 4XZ 0.00739 90 4YZ 0.00622 91 7 C 1S 1.99195 92 2S 0.71402 93 2PX 0.75778 94 2PY 0.73199 95 2PZ 0.59479 96 3S 0.53040 97 3PX 0.19074 98 3PY 0.25438 99 3PZ 0.38561 100 4XX 0.00168 101 4YY 0.00496 102 4ZZ -0.01881 103 4XY 0.01216 104 4XZ 0.00516 105 4YZ 0.00464 106 8 C 1S 1.99198 107 2S 0.72354 108 2PX 0.77373 109 2PY 0.73011 110 2PZ 0.54759 111 3S 0.52944 112 3PX 0.23277 113 3PY 0.24846 114 3PZ 0.34100 115 4XX 0.00277 116 4YY 0.00503 117 4ZZ -0.02015 118 4XY 0.01339 119 4XZ 0.00632 120 4YZ 0.00392 121 9 H 1S 0.52768 122 2S 0.27601 123 10 H 1S 0.52584 124 2S 0.27818 125 11 C 1S 1.99221 126 2S 0.68073 127 2PX 0.67832 128 2PY 0.73874 129 2PZ 0.70516 130 3S 0.63313 131 3PX 0.23754 132 3PY 0.36294 133 3PZ 0.31660 134 4XX -0.00066 135 4YY 0.00716 136 4ZZ -0.00149 137 4XY 0.00400 138 4XZ 0.00604 139 4YZ 0.01115 140 12 C 1S 1.99239 141 2S 0.68477 142 2PX 0.68097 143 2PY 0.71042 144 2PZ 0.66817 145 3S 0.57651 146 3PX 0.24885 147 3PY 0.26463 148 3PZ 0.24021 149 4XX -0.00339 150 4YY -0.00013 151 4ZZ -0.00315 152 4XY 0.00679 153 4XZ 0.00995 154 4YZ 0.01239 155 13 C 1S 1.99192 156 2S 0.67714 157 2PX 0.68184 158 2PY 0.72204 159 2PZ 0.72276 160 3S 0.64647 161 3PX 0.26404 162 3PY 0.35425 163 3PZ 0.35874 164 4XX -0.00250 165 4YY 0.00596 166 4ZZ 0.00301 167 4XY 0.00389 168 4XZ 0.00904 169 4YZ 0.00809 170 14 H 1S 0.52305 171 2S 0.30164 172 15 H 1S 0.52591 173 2S 0.31417 174 16 H 1S 0.52450 175 2S 0.31317 176 17 C 1S 1.99190 177 2S 0.67586 178 2PX 0.71787 179 2PY 0.69001 180 2PZ 0.71852 181 3S 0.64442 182 3PX 0.35288 183 3PY 0.28013 184 3PZ 0.35527 185 4XX 0.00628 186 4YY -0.00142 187 4ZZ 0.00202 188 4XY 0.00320 189 4XZ 0.00781 190 4YZ 0.00922 191 18 H 1S 0.52249 192 2S 0.29700 193 19 H 1S 0.52435 194 2S 0.31739 195 20 H 1S 0.52840 196 2S 0.33168 197 21 H 1S 0.53302 198 2S 0.31982 199 22 H 1S 0.52336 200 2S 0.28896 201 23 H 1S 0.52633 202 2S 0.29449 203 24 H 1S 0.52542 204 2S 0.27943 205 25 H 1S 0.52612 206 2S 0.27299 207 26 H 1S 0.52607 208 2S 0.25432 209 27 H 1S 0.50701 210 2S 0.25559 211 28 H 1S 0.52392 212 2S 0.26959 213 29 H 1S 0.50691 214 2S 0.25527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142111 0.355011 -0.026011 0.005200 -0.000239 0.000007 2 C 0.355011 5.034806 0.511660 -0.040740 0.007421 0.000171 3 C -0.026011 0.511660 4.617220 0.447159 -0.024058 -0.019966 4 C 0.005200 -0.040740 0.447159 5.001054 0.504821 -0.019195 5 C -0.000239 0.007421 -0.024058 0.504821 4.968724 0.497824 6 C 0.000007 0.000171 -0.019966 -0.019195 0.497824 4.660779 7 C 0.000340 0.007329 -0.022904 -0.042780 -0.036804 0.501793 8 C -0.009126 -0.054496 0.468111 -0.048450 -0.040827 -0.023165 9 H 0.004278 -0.008911 -0.039015 0.004499 0.000219 0.003153 10 H 0.000001 -0.000178 0.002964 0.000336 0.004962 -0.036603 11 C 0.000000 -0.000006 0.000253 0.006266 -0.056300 0.362761 12 C 0.000000 0.000000 0.000021 -0.000042 -0.003526 -0.028027 13 C 0.000000 0.000000 0.000000 0.000003 0.000083 0.004103 14 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000124 15 H 0.000000 0.000000 0.000000 0.000000 -0.000004 0.000056 16 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000104 17 C 0.000000 0.000000 0.000004 -0.000002 -0.000623 -0.004454 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000159 19 H 0.000000 0.000000 0.000000 0.000000 0.000043 -0.001115 20 H 0.000000 -0.000002 -0.000018 -0.000023 0.000370 0.004394 21 H 0.000000 0.000000 -0.000003 -0.000081 0.004723 -0.007102 22 H 0.000000 0.000000 0.000013 0.000098 -0.006281 -0.029995 23 H 0.000000 0.000000 0.000009 -0.000219 0.004566 -0.035283 24 H 0.000002 -0.000161 0.003045 -0.034164 0.363325 -0.038857 25 H 0.000169 -0.006749 -0.043801 0.360054 -0.029868 0.003119 26 H -0.044839 0.356172 -0.036647 -0.006775 0.000405 0.000003 27 H 0.359653 -0.022753 0.000158 -0.000140 0.000004 0.000000 28 H 0.376299 -0.031928 -0.008085 0.000082 0.000006 -0.000004 29 H 0.359614 -0.022760 0.000138 -0.000138 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000340 -0.009126 0.004278 0.000001 0.000000 0.000000 2 C 0.007329 -0.054496 -0.008911 -0.000178 -0.000006 0.000000 3 C -0.022904 0.468111 -0.039015 0.002964 0.000253 0.000021 4 C -0.042780 -0.048450 0.004499 0.000336 0.006266 -0.000042 5 C -0.036804 -0.040827 0.000219 0.004962 -0.056300 -0.003526 6 C 0.501793 -0.023165 0.003153 -0.036603 0.362761 -0.028027 7 C 4.957233 0.507631 -0.029538 0.363237 -0.049296 -0.002426 8 C 0.507631 4.991167 0.355300 -0.035888 0.006842 -0.000197 9 H -0.029538 0.355300 0.512936 -0.004027 -0.000138 0.000000 10 H 0.363237 -0.035888 -0.004027 0.509957 -0.006879 0.000063 11 C -0.049296 0.006842 -0.000138 -0.006879 5.221035 0.336630 12 C -0.002426 -0.000197 0.000000 0.000063 0.336630 4.887950 13 C -0.000052 0.000003 0.000000 -0.000026 -0.047964 0.379173 14 H 0.000000 0.000000 0.000000 0.000000 0.004631 -0.028870 15 H -0.000003 0.000000 0.000000 0.000000 -0.004671 -0.029559 16 H 0.000002 0.000000 0.000000 0.000001 -0.006433 -0.034382 17 C 0.000888 -0.000192 -0.000001 0.000419 -0.052085 0.378415 18 H -0.000036 0.000001 0.000000 -0.000005 0.004817 -0.028247 19 H 0.000348 0.000024 -0.000001 0.000499 -0.005050 -0.035652 20 H 0.002126 0.000158 -0.000004 0.000014 -0.006554 -0.029185 21 H 0.000178 0.000018 0.000000 0.000032 -0.050924 0.381812 22 H 0.003646 -0.000268 0.000003 0.000050 0.360039 -0.027432 23 H -0.004648 0.000313 -0.000007 0.005187 0.360921 -0.027748 24 H 0.004882 0.000269 0.000014 -0.000113 -0.006181 0.000618 25 H 0.000300 0.004215 -0.000105 0.000014 -0.000137 -0.000001 26 H -0.000154 0.005142 -0.000012 0.000002 0.000000 0.000000 27 H -0.000002 0.000016 -0.000137 0.000000 0.000000 0.000000 28 H 0.000149 0.003269 0.005323 0.000005 0.000000 0.000000 29 H -0.000002 0.000025 -0.000139 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 4 C 0.000003 0.000000 0.000000 0.000000 -0.000002 -0.000002 5 C 0.000083 -0.000003 -0.000004 0.000002 -0.000623 -0.000002 6 C 0.004103 -0.000124 0.000056 0.000104 -0.004454 0.000159 7 C -0.000052 0.000000 -0.000003 0.000002 0.000888 -0.000036 8 C 0.000003 0.000000 0.000000 0.000000 -0.000192 0.000001 9 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H -0.000026 0.000000 0.000000 0.000001 0.000419 -0.000005 11 C -0.047964 0.004631 -0.004671 -0.006433 -0.052085 0.004817 12 C 0.379173 -0.028870 -0.029559 -0.034382 0.378415 -0.028247 13 C 5.092920 0.375579 0.372189 0.377280 -0.054540 -0.003461 14 H 0.375579 0.530179 -0.026080 -0.027547 -0.003230 0.003713 15 H 0.372189 -0.026080 0.551395 -0.029215 0.004765 0.000002 16 H 0.377280 -0.027547 -0.029215 0.549817 -0.004916 -0.000246 17 C -0.054540 -0.003230 0.004765 -0.004916 5.116869 0.378710 18 H -0.003461 0.003713 0.000002 -0.000246 0.378710 0.521253 19 H -0.004346 -0.000220 -0.000029 0.004221 0.375290 -0.026815 20 H 0.004840 -0.000036 -0.000173 -0.000018 0.365695 -0.026978 21 H -0.040268 -0.003303 -0.003179 0.005218 -0.045485 -0.003251 22 H -0.005188 0.000053 0.004805 -0.000433 0.005107 -0.000131 23 H -0.003499 -0.000053 -0.000226 0.004211 -0.006688 0.000007 24 H -0.000110 0.000003 0.000007 0.000001 0.000028 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 2 C 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000161 3 C 0.000000 -0.000018 -0.000003 0.000013 0.000009 0.003045 4 C 0.000000 -0.000023 -0.000081 0.000098 -0.000219 -0.034164 5 C 0.000043 0.000370 0.004723 -0.006281 0.004566 0.363325 6 C -0.001115 0.004394 -0.007102 -0.029995 -0.035283 -0.038857 7 C 0.000348 0.002126 0.000178 0.003646 -0.004648 0.004882 8 C 0.000024 0.000158 0.000018 -0.000268 0.000313 0.000269 9 H -0.000001 -0.000004 0.000000 0.000003 -0.000007 0.000014 10 H 0.000499 0.000014 0.000032 0.000050 0.005187 -0.000113 11 C -0.005050 -0.006554 -0.050924 0.360039 0.360921 -0.006181 12 C -0.035652 -0.029185 0.381812 -0.027432 -0.027748 0.000618 13 C -0.004346 0.004840 -0.040268 -0.005188 -0.003499 -0.000110 14 H -0.000220 -0.000036 -0.003303 0.000053 -0.000053 0.000003 15 H -0.000029 -0.000173 -0.003179 0.004805 -0.000226 0.000007 16 H 0.004221 -0.000018 0.005218 -0.000433 0.004211 0.000001 17 C 0.375290 0.365695 -0.045485 0.005107 -0.006688 0.000028 18 H -0.026815 -0.026978 -0.003251 -0.000131 0.000007 0.000000 19 H 0.556196 -0.031697 0.005376 -0.000023 0.004681 0.000002 20 H -0.031697 0.580255 -0.002927 -0.000052 -0.000093 -0.000009 21 H 0.005376 -0.002927 0.608430 -0.003386 0.005490 0.001471 22 H -0.000023 -0.000052 -0.003386 0.539091 -0.030721 0.003335 23 H 0.004681 -0.000093 0.005490 -0.030721 0.544544 0.000073 24 H 0.000002 -0.000009 0.001471 0.003335 0.000073 0.511498 25 H 0.000000 0.000000 0.000003 -0.000004 0.000002 -0.004108 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000014 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000169 -0.044839 0.359653 0.376299 0.359614 2 C -0.006749 0.356172 -0.022753 -0.031928 -0.022760 3 C -0.043801 -0.036647 0.000158 -0.008085 0.000138 4 C 0.360054 -0.006775 -0.000140 0.000082 -0.000138 5 C -0.029868 0.000405 0.000004 0.000006 0.000004 6 C 0.003119 0.000003 0.000000 -0.000004 0.000000 7 C 0.000300 -0.000154 -0.000002 0.000149 -0.000002 8 C 0.004215 0.005142 0.000016 0.003269 0.000025 9 H -0.000105 -0.000012 -0.000137 0.005323 -0.000139 10 H 0.000014 0.000002 0.000000 0.000005 0.000000 11 C -0.000137 0.000000 0.000000 0.000000 0.000000 12 C -0.000001 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 24 H -0.004108 -0.000014 0.000000 0.000000 0.000000 25 H 0.509663 0.006356 -0.000010 0.000005 -0.000010 26 H 0.006356 0.500162 -0.001565 0.003675 -0.001521 27 H -0.000010 -0.001565 0.470099 -0.021301 -0.021428 28 H 0.000005 0.003675 -0.021301 0.487234 -0.021214 29 H -0.000010 -0.001521 -0.021428 -0.021214 0.469607 Mulliken charges: 1 1 C -0.522470 2 C -0.083887 3 C 0.169752 4 C -0.136822 5 C -0.158967 6 C 0.205463 7 C -0.161437 8 C -0.129892 9 H 0.196309 10 H 0.195976 11 C -0.371576 12 C -0.089387 13 C -0.446719 14 H 0.175308 15 H 0.159921 16 H 0.162332 17 C -0.453976 18 H 0.180512 19 H 0.158268 20 H 0.139916 21 H 0.147158 22 H 0.187676 23 H 0.179182 24 H 0.195144 25 H 0.200892 26 H 0.219609 27 H 0.237407 28 H 0.206487 29 H 0.237822 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.159246 2 C 0.135722 3 C 0.169752 4 C 0.064070 5 C 0.036177 6 C 0.205463 7 C 0.034539 8 C 0.066417 11 C -0.004719 12 C 0.057771 13 C 0.050842 17 C 0.024719 Electronic spatial extent (au): = 3050.0617 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5643 Y= 0.5916 Z= 0.0684 Tot= 6.5913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.6547 YY= -61.2776 ZZ= -69.7107 XY= -0.9936 XZ= 3.9549 YZ= 3.3238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.2263 YY= -11.3966 ZZ= -19.8297 XY= -0.9936 XZ= 3.9549 YZ= 3.3238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 149.2367 YYY= 6.8372 ZZZ= 2.5558 XYY= 12.2641 XXY= -6.4224 XXZ= 18.8361 XZZ= 0.1960 YZZ= -2.7384 YYZ= -0.2113 XYZ= 5.5772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2388.8599 YYYY= -423.9539 ZZZZ= -251.7157 XXXY= -36.8735 XXXZ= 47.3030 YYYX= -4.3202 YYYZ= 20.1767 ZZZX= 6.7236 ZZZY= 1.5427 XXYY= -583.5003 XXZZ= -564.5082 YYZZ= -113.5957 XXYZ= 4.7588 YYXZ= 10.7126 ZZXY= 1.8535 N-N= 6.607401633488D+02 E-N=-2.387290730911D+03 KE= 4.625614612928D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.424598 15.882962 2 O -10.393368 15.884083 3 O -10.385539 15.879033 4 O -10.382723 15.881300 5 O -10.382203 15.881277 6 O -10.361855 15.880205 7 O -10.360659 15.879911 8 O -10.354491 15.880468 9 O -10.327254 15.884119 10 O -10.319684 15.889294 11 O -10.284698 15.882224 12 O -10.278443 15.882316 13 O -1.043690 1.486431 14 O -0.986531 1.503585 15 O -0.936476 1.399933 16 O -0.927480 1.615769 17 O -0.898385 1.483052 18 O -0.843562 1.476533 19 O -0.796726 1.369240 20 O -0.787287 1.395959 21 O -0.774991 1.507823 22 O -0.738469 1.348816 23 O -0.689136 1.212672 24 O -0.671035 1.200844 25 O -0.649521 1.288483 26 O -0.627726 1.354267 27 O -0.602470 1.212171 28 O -0.595935 1.227084 29 O -0.588629 0.952264 30 O -0.584297 1.148684 31 O -0.567347 1.130916 32 O -0.558494 1.104569 33 O -0.547785 1.175257 34 O -0.536329 1.263228 35 O -0.531009 1.059656 36 O -0.516634 1.281133 37 O -0.503628 1.302581 38 O -0.492426 1.077791 39 O -0.481246 1.108277 40 O -0.464370 1.189730 41 O -0.447858 1.248387 42 O -0.444492 1.179109 43 O -0.430361 1.150670 44 O -0.426657 1.238626 45 V -0.285709 1.334994 46 V -0.170742 1.359286 47 V -0.145458 1.516712 48 V -0.056811 1.000055 49 V -0.049300 0.971346 50 V -0.035646 1.027162 51 V -0.021864 1.306835 52 V -0.015466 1.199729 53 V -0.005125 1.029084 54 V 0.008650 1.089046 55 V 0.018965 0.957140 56 V 0.027317 1.154905 57 V 0.030627 1.119268 58 V 0.035043 1.154596 59 V 0.047086 1.024957 60 V 0.051393 1.192120 61 V 0.054672 1.229968 62 V 0.062451 1.494285 63 V 0.072211 1.225114 64 V 0.078310 1.620459 65 V 0.085199 1.259208 66 V 0.094686 1.185399 67 V 0.102086 1.217196 68 V 0.117316 1.414489 69 V 0.122680 1.525924 70 V 0.142106 1.512688 71 V 0.167650 1.938948 72 V 0.170339 1.585203 73 V 0.182829 1.710511 74 V 0.191783 1.664042 75 V 0.259481 1.957223 76 V 0.302489 1.723794 77 V 0.334384 2.061579 78 V 0.339030 1.940385 79 V 0.347734 1.968241 80 V 0.356591 2.224450 81 V 0.374746 1.865934 82 V 0.378605 1.874133 83 V 0.397839 1.864337 84 V 0.400158 2.059790 85 V 0.408845 1.823807 86 V 0.412924 1.939650 87 V 0.419111 2.103556 88 V 0.428821 2.154633 89 V 0.437868 2.004998 90 V 0.445801 2.061344 91 V 0.457586 1.949507 92 V 0.467055 2.215781 93 V 0.501400 2.267620 94 V 0.521779 2.121099 95 V 0.528005 2.391487 96 V 0.539606 2.198487 97 V 0.548799 2.224873 98 V 0.555977 2.064491 99 V 0.585464 2.243857 100 V 0.597055 2.667919 101 V 0.598805 2.454505 102 V 0.617247 2.286224 103 V 0.623833 2.218013 104 V 0.655647 2.809297 105 V 0.673126 2.625290 106 V 0.682195 2.585452 107 V 0.688341 2.442160 108 V 0.692231 2.413946 109 V 0.706319 2.566701 110 V 0.713692 2.444942 111 V 0.729220 2.576263 112 V 0.745365 2.430350 113 V 0.752717 2.464522 114 V 0.765221 2.508538 115 V 0.783530 2.406243 116 V 0.789524 2.583460 117 V 0.800567 2.405953 118 V 0.804147 2.465207 119 V 0.814649 2.522802 120 V 0.823117 2.631237 121 V 0.829054 2.531886 122 V 0.832317 2.567860 123 V 0.842854 2.396247 124 V 0.850278 2.388534 125 V 0.868351 2.569017 126 V 0.888129 2.644996 127 V 0.902762 2.553671 128 V 0.912170 2.139875 129 V 0.950582 2.345757 130 V 0.995951 2.298669 131 V 1.008732 2.402562 132 V 1.042573 2.380640 133 V 1.070796 2.382085 134 V 1.082977 2.379162 135 V 1.130398 2.497299 136 V 1.183877 2.573499 137 V 1.186128 2.548998 138 V 1.234148 2.537258 139 V 1.258649 2.591840 140 V 1.274263 2.621136 141 V 1.276201 2.618480 142 V 1.290890 2.580979 143 V 1.325157 2.618108 144 V 1.328984 2.653592 145 V 1.349286 2.554551 146 V 1.354478 2.700234 147 V 1.392619 2.670707 148 V 1.444352 2.800368 149 V 1.506446 2.820775 150 V 1.541049 2.925851 151 V 1.590544 2.971643 152 V 1.610888 3.150670 153 V 1.651195 3.052519 154 V 1.657645 3.183204 155 V 1.674980 3.074197 156 V 1.690831 3.050337 157 V 1.722537 3.212280 158 V 1.731527 3.152987 159 V 1.741348 3.178943 160 V 1.755010 3.346602 161 V 1.779194 3.243975 162 V 1.796599 3.451474 163 V 1.820629 3.304455 164 V 1.841362 3.326842 165 V 1.852920 3.481754 166 V 1.872717 3.392233 167 V 1.883008 3.392962 168 V 1.896028 3.366853 169 V 1.946822 3.490573 170 V 1.956702 3.409579 171 V 1.976285 3.391203 172 V 1.987861 3.492054 173 V 1.989478 3.457732 174 V 2.036030 3.491803 175 V 2.069269 3.594616 176 V 2.082454 3.671279 177 V 2.129042 3.634845 178 V 2.132761 3.614507 179 V 2.145590 3.613378 180 V 2.151452 3.602107 181 V 2.158236 3.681155 182 V 2.193617 3.665587 183 V 2.210855 3.710865 184 V 2.220744 3.748782 185 V 2.298526 3.780164 186 V 2.307424 3.938247 187 V 2.341566 4.133820 188 V 2.366187 4.055279 189 V 2.379844 3.903758 190 V 2.404803 3.954429 191 V 2.450496 4.201552 192 V 2.466294 4.115076 193 V 2.485477 4.073733 194 V 2.564527 4.313819 195 V 2.591908 4.473853 196 V 2.615226 4.363093 197 V 2.673581 4.554768 198 V 2.690833 4.637673 199 V 2.747022 4.684825 200 V 2.777241 4.584747 201 V 2.971451 5.037066 202 V 3.219187 5.232688 203 V 3.890934 10.206310 204 V 3.943000 10.203077 205 V 3.957970 10.211522 206 V 3.989693 10.213073 207 V 4.040364 10.189023 208 V 4.132905 10.208201 209 V 4.152976 10.147523 210 V 4.183541 10.301605 211 V 4.219858 10.357761 212 V 4.316092 10.201643 213 V 4.466288 10.549617 214 V 4.558176 10.447868 Total kinetic energy from orbitals= 4.625614612928D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/323238/Gau-7205.EIn" output file "/scratch/webmo-13362/323238/Gau-7205.EOu" message file "/scratch/webmo-13362/323238/Gau-7205.EMs" fchk file "/scratch/webmo-13362/323238/Gau-7205.EFC" mat. el file "/scratch/webmo-13362/323238/Gau-7205.EUF" Writing Wrt12E file "/scratch/webmo-13362/323238/Gau-7205.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 23005 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C12H17(+1) ibuprofen synthesis cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.35446 2 C 1 s Val( 2s) 1.12193 -0.36486 3 C 1 s Ryd( 3s) 0.00054 1.14272 4 C 1 s Ryd( 4s) 0.00001 4.05336 5 C 1 px Val( 2p) 1.17651 -0.24855 6 C 1 px Ryd( 3p) 0.00215 0.44340 7 C 1 py Val( 2p) 1.18428 -0.24192 8 C 1 py Ryd( 3p) 0.00213 0.45613 9 C 1 pz Val( 2p) 1.26117 -0.26640 10 C 1 pz Ryd( 3p) 0.00075 0.46576 11 C 1 dxy Ryd( 3d) 0.00115 2.04291 12 C 1 dxz Ryd( 3d) 0.00089 1.89979 13 C 1 dyz Ryd( 3d) 0.00072 1.78356 14 C 1 dx2y2 Ryd( 3d) 0.00037 1.80259 15 C 1 dz2 Ryd( 3d) 0.00096 1.86362 16 C 2 s Cor( 1s) 2.00000 -10.42457 17 C 2 s Val( 2s) 1.00444 -0.32540 18 C 2 s Ryd( 3s) 0.00076 0.95762 19 C 2 s Ryd( 4s) 0.00007 3.90673 20 C 2 px Val( 2p) 1.03755 -0.18754 21 C 2 px Ryd( 3p) 0.00144 0.52481 22 C 2 py Val( 2p) 1.10972 -0.24821 23 C 2 py Ryd( 3p) 0.00430 0.81489 24 C 2 pz Val( 2p) 0.73610 -0.28636 25 C 2 pz Ryd( 3p) 0.00137 0.48539 26 C 2 dxy Ryd( 3d) 0.00086 2.09910 27 C 2 dxz Ryd( 3d) 0.00087 1.82821 28 C 2 dyz Ryd( 3d) 0.00063 1.73342 29 C 2 dx2y2 Ryd( 3d) 0.00114 2.07460 30 C 2 dz2 Ryd( 3d) 0.00048 1.84831 31 C 3 s Cor( 1s) 2.00000 -10.38548 32 C 3 s Val( 2s) 0.89913 -0.24883 33 C 3 s Ryd( 3s) 0.00039 0.84005 34 C 3 s Ryd( 4s) 0.00009 4.08575 35 C 3 px Val( 2p) 1.09802 -0.20681 36 C 3 px Ryd( 3p) 0.00454 0.96772 37 C 3 py Val( 2p) 1.09167 -0.21386 38 C 3 py Ryd( 3p) 0.00407 0.90152 39 C 3 pz Val( 2p) 1.05478 -0.27353 40 C 3 pz Ryd( 3p) 0.00094 0.59232 41 C 3 dxy Ryd( 3d) 0.00074 2.22215 42 C 3 dxz Ryd( 3d) 0.00046 1.87588 43 C 3 dyz Ryd( 3d) 0.00060 1.91012 44 C 3 dx2y2 Ryd( 3d) 0.00080 2.19824 45 C 3 dz2 Ryd( 3d) 0.00054 1.96541 46 C 4 s Cor( 1s) 2.00000 -10.38270 47 C 4 s Val( 2s) 0.97605 -0.27388 48 C 4 s Ryd( 3s) 0.00059 1.06433 49 C 4 s Ryd( 4s) 0.00006 3.90368 50 C 4 px Val( 2p) 1.07668 -0.18292 51 C 4 px Ryd( 3p) 0.00388 0.66007 52 C 4 py Val( 2p) 1.11201 -0.21569 53 C 4 py Ryd( 3p) 0.00424 0.82217 54 C 4 pz Val( 2p) 0.91743 -0.26857 55 C 4 pz Ryd( 3p) 0.00113 0.54043 56 C 4 dxy Ryd( 3d) 0.00094 2.12878 57 C 4 dxz Ryd( 3d) 0.00074 1.85395 58 C 4 dyz Ryd( 3d) 0.00058 1.82287 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.17301 60 C 4 dz2 Ryd( 3d) 0.00054 1.92649 61 C 5 s Cor( 1s) 2.00000 -10.36064 62 C 5 s Val( 2s) 0.96961 -0.25858 63 C 5 s Ryd( 3s) 0.00074 1.04366 64 C 5 s Ryd( 4s) 0.00007 3.93666 65 C 5 px Val( 2p) 1.10777 -0.18469 66 C 5 px Ryd( 3p) 0.00394 0.73768 67 C 5 py Val( 2p) 1.15281 -0.21234 68 C 5 py Ryd( 3p) 0.00468 0.82044 69 C 5 pz Val( 2p) 0.99740 -0.25542 70 C 5 pz Ryd( 3p) 0.00103 0.50473 71 C 5 dxy Ryd( 3d) 0.00093 2.10580 72 C 5 dxz Ryd( 3d) 0.00053 1.86227 73 C 5 dyz Ryd( 3d) 0.00056 1.87175 74 C 5 dx2y2 Ryd( 3d) 0.00086 2.15582 75 C 5 dz2 Ryd( 3d) 0.00058 1.94971 76 C 6 s Cor( 1s) 2.00000 -10.39333 77 C 6 s Val( 2s) 0.91696 -0.25591 78 C 6 s Ryd( 3s) 0.00074 0.99154 79 C 6 s Ryd( 4s) 0.00005 4.14406 80 C 6 px Val( 2p) 1.06858 -0.18551 81 C 6 px Ryd( 3p) 0.00515 1.02909 82 C 6 py Val( 2p) 1.03107 -0.18657 83 C 6 py Ryd( 3p) 0.00294 0.78510 84 C 6 pz Val( 2p) 0.82015 -0.25088 85 C 6 pz Ryd( 3p) 0.00200 0.62091 86 C 6 dxy Ryd( 3d) 0.00098 2.21355 87 C 6 dxz Ryd( 3d) 0.00071 1.85629 88 C 6 dyz Ryd( 3d) 0.00062 1.94330 89 C 6 dx2y2 Ryd( 3d) 0.00073 2.17530 90 C 6 dz2 Ryd( 3d) 0.00055 1.96940 91 C 7 s Cor( 1s) 2.00000 -10.36183 92 C 7 s Val( 2s) 0.97105 -0.26030 93 C 7 s Ryd( 3s) 0.00070 1.07070 94 C 7 s Ryd( 4s) 0.00006 3.93009 95 C 7 px Val( 2p) 1.08360 -0.17812 96 C 7 px Ryd( 3p) 0.00366 0.68024 97 C 7 py Val( 2p) 1.14726 -0.21245 98 C 7 py Ryd( 3p) 0.00481 0.81889 99 C 7 pz Val( 2p) 1.01918 -0.26220 100 C 7 pz Ryd( 3p) 0.00123 0.56877 101 C 7 dxy Ryd( 3d) 0.00089 2.13140 102 C 7 dxz Ryd( 3d) 0.00053 1.85549 103 C 7 dyz Ryd( 3d) 0.00064 1.84320 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.17292 105 C 7 dz2 Ryd( 3d) 0.00060 1.93251 106 C 8 s Cor( 1s) 2.00000 -10.38218 107 C 8 s Val( 2s) 0.97235 -0.27079 108 C 8 s Ryd( 3s) 0.00053 1.09042 109 C 8 s Ryd( 4s) 0.00006 3.87883 110 C 8 px Val( 2p) 1.10030 -0.19065 111 C 8 px Ryd( 3p) 0.00368 0.69580 112 C 8 py Val( 2p) 1.11728 -0.21350 113 C 8 py Ryd( 3p) 0.00408 0.84192 114 C 8 pz Val( 2p) 0.89994 -0.26087 115 C 8 pz Ryd( 3p) 0.00098 0.49804 116 C 8 dxy Ryd( 3d) 0.00103 2.10301 117 C 8 dxz Ryd( 3d) 0.00065 1.86605 118 C 8 dyz Ryd( 3d) 0.00049 1.85546 119 C 8 dx2y2 Ryd( 3d) 0.00075 2.15124 120 C 8 dz2 Ryd( 3d) 0.00061 1.93938 121 H 9 s Val( 1s) 0.73606 -0.04495 122 H 9 s Ryd( 2s) 0.00080 0.47608 123 H 10 s Val( 1s) 0.72517 -0.02763 124 H 10 s Ryd( 2s) 0.00078 0.45175 125 C 11 s Cor( 1s) 1.99999 -10.32721 126 C 11 s Val( 2s) 1.04028 -0.29599 127 C 11 s Ryd( 3s) 0.00099 1.34313 128 C 11 s Ryd( 4s) 0.00004 4.18573 129 C 11 px Val( 2p) 1.02394 -0.18460 130 C 11 px Ryd( 3p) 0.00201 0.57989 131 C 11 py Val( 2p) 1.27334 -0.23303 132 C 11 py Ryd( 3p) 0.00617 0.84588 133 C 11 pz Val( 2p) 1.14997 -0.21126 134 C 11 pz Ryd( 3p) 0.00146 0.53803 135 C 11 dxy Ryd( 3d) 0.00026 1.90193 136 C 11 dxz Ryd( 3d) 0.00045 1.98244 137 C 11 dyz Ryd( 3d) 0.00144 2.00709 138 C 11 dx2y2 Ryd( 3d) 0.00128 2.13386 139 C 11 dz2 Ryd( 3d) 0.00063 1.88314 140 C 12 s Cor( 1s) 1.99999 -10.31964 141 C 12 s Val( 2s) 0.99086 -0.27019 142 C 12 s Ryd( 3s) 0.00075 1.43245 143 C 12 s Ryd( 4s) 0.00004 4.23524 144 C 12 px Val( 2p) 1.03824 -0.17234 145 C 12 px Ryd( 3p) 0.00191 0.65162 146 C 12 py Val( 2p) 1.12504 -0.18014 147 C 12 py Ryd( 3p) 0.00232 0.70186 148 C 12 pz Val( 2p) 1.06697 -0.17636 149 C 12 pz Ryd( 3p) 0.00176 0.63600 150 C 12 dxy Ryd( 3d) 0.00056 1.86162 151 C 12 dxz Ryd( 3d) 0.00087 2.02696 152 C 12 dyz Ryd( 3d) 0.00123 2.06105 153 C 12 dx2y2 Ryd( 3d) 0.00091 2.16691 154 C 12 dz2 Ryd( 3d) 0.00044 1.91964 155 C 13 s Cor( 1s) 1.99999 -10.27841 156 C 13 s Val( 2s) 1.10631 -0.28529 157 C 13 s Ryd( 3s) 0.00041 1.23406 158 C 13 s Ryd( 4s) 0.00003 4.12273 159 C 13 px Val( 2p) 1.07267 -0.15550 160 C 13 px Ryd( 3p) 0.00149 0.49123 161 C 13 py Val( 2p) 1.24850 -0.18256 162 C 13 py Ryd( 3p) 0.00230 0.60776 163 C 13 pz Val( 2p) 1.24668 -0.18285 164 C 13 pz Ryd( 3p) 0.00200 0.60014 165 C 13 dxy Ryd( 3d) 0.00029 1.80801 166 C 13 dxz Ryd( 3d) 0.00100 1.99032 167 C 13 dyz Ryd( 3d) 0.00120 1.98223 168 C 13 dx2y2 Ryd( 3d) 0.00117 2.09709 169 C 13 dz2 Ryd( 3d) 0.00056 1.86759 170 H 14 s Val( 1s) 0.74469 0.01598 171 H 14 s Ryd( 2s) 0.00066 0.57381 172 H 15 s Val( 1s) 0.75750 0.00740 173 H 15 s Ryd( 2s) 0.00070 0.57640 174 H 16 s Val( 1s) 0.76039 0.00433 175 H 16 s Ryd( 2s) 0.00096 0.58296 176 C 17 s Cor( 1s) 1.99999 -10.28466 177 C 17 s Val( 2s) 1.10516 -0.29133 178 C 17 s Ryd( 3s) 0.00046 1.22896 179 C 17 s Ryd( 4s) 0.00003 4.09737 180 C 17 px Val( 2p) 1.24384 -0.18908 181 C 17 px Ryd( 3p) 0.00228 0.62211 182 C 17 py Val( 2p) 1.10285 -0.16546 183 C 17 py Ryd( 3p) 0.00107 0.46404 184 C 17 pz Val( 2p) 1.22990 -0.18735 185 C 17 pz Ryd( 3p) 0.00201 0.58564 186 C 17 dxy Ryd( 3d) 0.00025 1.76823 187 C 17 dxz Ryd( 3d) 0.00110 1.98985 188 C 17 dyz Ryd( 3d) 0.00108 2.03100 189 C 17 dx2y2 Ryd( 3d) 0.00128 2.08532 190 C 17 dz2 Ryd( 3d) 0.00052 1.82673 191 H 18 s Val( 1s) 0.74185 0.01260 192 H 18 s Ryd( 2s) 0.00067 0.56931 193 H 19 s Val( 1s) 0.76283 -0.00525 194 H 19 s Ryd( 2s) 0.00107 0.57694 195 H 20 s Val( 1s) 0.77036 -0.01127 196 H 20 s Ryd( 2s) 0.00082 0.60694 197 H 21 s Val( 1s) 0.75226 -0.00411 198 H 21 s Ryd( 2s) 0.00200 0.57178 199 H 22 s Val( 1s) 0.72197 -0.02120 200 H 22 s Ryd( 2s) 0.00121 0.56237 201 H 23 s Val( 1s) 0.73465 -0.02128 202 H 23 s Ryd( 2s) 0.00147 0.56220 203 H 24 s Val( 1s) 0.72591 -0.02915 204 H 24 s Ryd( 2s) 0.00082 0.45053 205 H 25 s Val( 1s) 0.73330 -0.04636 206 H 25 s Ryd( 2s) 0.00089 0.43368 207 H 26 s Val( 1s) 0.74147 -0.06930 208 H 26 s Ryd( 2s) 0.00127 0.45006 209 H 27 s Val( 1s) 0.69577 -0.04998 210 H 27 s Ryd( 2s) 0.00055 0.50994 211 H 28 s Val( 1s) 0.73783 -0.04323 212 H 28 s Ryd( 2s) 0.00051 0.56227 213 H 29 s Val( 1s) 0.69548 -0.04984 214 H 29 s Ryd( 2s) 0.00055 0.51004 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.75356 1.99999 4.74389 0.00967 6.75356 C 2 0.10027 2.00000 3.88781 0.01192 5.89973 C 3 -0.15677 2.00000 4.14361 0.01316 6.15677 C 4 -0.09566 2.00000 4.08217 0.01349 6.09566 C 5 -0.24152 2.00000 4.22759 0.01393 6.24152 C 6 0.14875 2.00000 3.83677 0.01448 5.85125 C 7 -0.23501 2.00000 4.22109 0.01393 6.23501 C 8 -0.10274 2.00000 4.08987 0.01287 6.10274 H 9 0.26314 0.00000 0.73606 0.00080 0.73686 H 10 0.27405 0.00000 0.72517 0.00078 0.72595 C 11 -0.50223 1.99999 4.48753 0.01471 6.50223 C 12 -0.23190 1.99999 4.22111 0.01080 6.23190 C 13 -0.68461 1.99999 4.67416 0.01045 6.68461 H 14 0.25465 0.00000 0.74469 0.00066 0.74535 H 15 0.24181 0.00000 0.75750 0.00070 0.75819 H 16 0.23865 0.00000 0.76039 0.00096 0.76135 C 17 -0.69182 1.99999 4.68175 0.01007 6.69182 H 18 0.25748 0.00000 0.74185 0.00067 0.74252 H 19 0.23609 0.00000 0.76283 0.00107 0.76391 H 20 0.22882 0.00000 0.77036 0.00082 0.77118 H 21 0.24574 0.00000 0.75226 0.00200 0.75426 H 22 0.27682 0.00000 0.72197 0.00121 0.72318 H 23 0.26388 0.00000 0.73465 0.00147 0.73612 H 24 0.27327 0.00000 0.72591 0.00082 0.72673 H 25 0.26582 0.00000 0.73330 0.00089 0.73418 H 26 0.25726 0.00000 0.74147 0.00127 0.74274 H 27 0.30368 0.00000 0.69577 0.00055 0.69632 H 28 0.26166 0.00000 0.73783 0.00051 0.73834 H 29 0.30397 0.00000 0.69548 0.00055 0.69603 ==================================================================== * Total * 1.00000 23.99994 63.83485 0.16520 88.00000 Natural Population --------------------------------------------------------- Core 23.99994 ( 99.9998% of 24) Valence 63.83485 ( 99.7420% of 64) Natural Minimal Basis 87.83480 ( 99.8123% of 88) Natural Rydberg Basis 0.16520 ( 0.1877% of 88) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.12)2p( 3.62)3p( 0.01) C 2 [core]2s( 1.00)2p( 2.88)3p( 0.01) C 3 [core]2s( 0.90)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.11)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 6 [core]2s( 0.92)2p( 2.92)3p( 0.01) C 7 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.12)3p( 0.01) H 9 1s( 0.74) H 10 1s( 0.73) C 11 [core]2s( 1.04)2p( 3.45)3p( 0.01) C 12 [core]2s( 0.99)2p( 3.23)3p( 0.01) C 13 [core]2s( 1.11)2p( 3.57)3p( 0.01) H 14 1s( 0.74) H 15 1s( 0.76) H 16 1s( 0.76) C 17 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 18 1s( 0.74) H 19 1s( 0.76) H 20 1s( 0.77) H 21 1s( 0.75) H 22 1s( 0.72) H 23 1s( 0.73) H 24 1s( 0.73) H 25 1s( 0.73) H 26 1s( 0.74) H 27 1s( 0.70) H 28 1s( 0.74) H 29 1s( 0.70) 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 84.36902 3.63098 12 29 0 3 3 4 2 2 1.68 85.07440 2.92560 12 30 0 2 2 4 3 2 1.67 85.76797 2.23203 12 31 0 1 1 4 4 2 1.58 86.30223 1.69777 12 32 0 0 0 4 5 2 1.46 86.30223 1.69777 12 32 0 0 0 4 6 2 1.44 86.30223 1.69777 12 32 0 0 0 4 7 2 1.43 86.30223 1.69777 12 32 0 0 0 4 8 2 1.42 86.30223 1.69777 12 32 0 0 0 4 9 2 1.40 86.30223 1.69777 12 32 0 0 0 4 10 2 1.58 86.30223 1.69777 12 32 0 0 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99994 (100.000% of 24) Valence Lewis 62.30228 ( 97.347% of 64) ================== ============================= Total Lewis 86.30223 ( 98.071% of 88) ----------------------------------------------------- Valence non-Lewis 1.58698 ( 1.803% of 88) Rydberg non-Lewis 0.11079 ( 0.126% of 88) ================== ============================= Total non-Lewis 1.69777 ( 1.929% of 88) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (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 10. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) 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 13. (1.99053) BD ( 1) C 1- C 2 ( 48.95%) 0.6996* C 1 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.07%) 0.0000 0.5278 0.0188 -0.0003 -0.6162 -0.0120 0.5777 0.0172 0.0803 0.0038 -0.0238 -0.0040 0.0029 0.0003 -0.0126 ( 51.05%) 0.7145* C 2 s( 34.81%)p 1.87( 65.13%)d 0.00( 0.05%) 0.0000 0.5900 -0.0079 -0.0003 0.5432 0.0179 -0.5879 0.0082 -0.1006 0.0071 -0.0186 -0.0026 0.0050 -0.0023 -0.0120 14. (1.94631) BD ( 1) C 1- H 27 ( 64.45%) 0.8028* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 0.4809 -0.0063 0.0001 0.3516 0.0029 -0.1720 -0.0142 0.7838 -0.0109 -0.0027 0.0149 -0.0026 0.0046 0.0235 ( 35.55%) 0.5962* H 27 s(100.00%) 1.0000 0.0008 15. (1.98959) BD ( 1) C 1- H 28 ( 63.14%) 0.7946* C 1 s( 25.89%)p 2.86( 74.04%)d 0.00( 0.08%) 0.0000 0.5088 -0.0027 0.0000 -0.2963 0.0217 -0.7326 -0.0033 -0.3398 0.0036 0.0147 0.0079 0.0162 -0.0119 -0.0085 ( 36.86%) 0.6071* H 28 s(100.00%) 1.0000 0.0006 16. (1.94610) BD ( 1) C 1- H 29 ( 64.46%) 0.8029* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 0.4809 -0.0063 0.0001 0.6378 0.0006 0.3135 -0.0181 -0.5124 -0.0005 0.0148 -0.0179 -0.0153 0.0057 -0.0021 ( 35.54%) 0.5961* H 29 s(100.00%) 1.0000 0.0008 17. (1.98360) BD ( 1) C 2- C 3 ( 48.47%) 0.6962* C 2 s( 37.49%)p 1.67( 62.44%)d 0.00( 0.07%) 0.0000 0.6121 -0.0113 0.0028 -0.7641 -0.0095 -0.0588 0.0045 -0.1925 -0.0004 0.0029 0.0110 0.0014 0.0214 -0.0118 ( 51.53%) 0.7178* C 3 s( 34.74%)p 1.88( 65.21%)d 0.00( 0.05%) 0.0000 0.5893 -0.0085 -0.0006 0.7875 0.0045 0.0119 0.0026 0.1783 0.0020 0.0010 0.0091 0.0016 0.0179 -0.0110 18. (1.58018) BD ( 2) C 2- C 3 ( 36.47%) 0.6039* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0001 0.0001 0.0000 -0.2041 0.0007 -0.3451 0.0013 0.9155 -0.0033 0.0111 -0.0266 0.0006 0.0055 -0.0121 ( 63.53%) 0.7971* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0008 0.0001 0.0000 -0.2028 0.0005 -0.3461 0.0009 0.9159 -0.0024 -0.0044 0.0103 0.0003 -0.0019 0.0051 19. (1.98035) BD ( 1) C 2- H 26 ( 62.95%) 0.7934* C 2 s( 27.67%)p 2.61( 72.23%)d 0.00( 0.09%) 0.0000 0.5258 0.0161 -0.0022 0.2798 0.0065 0.7282 -0.0170 0.3368 -0.0050 0.0127 0.0067 0.0186 -0.0166 -0.0097 ( 37.05%) 0.6086* H 26 s(100.00%) 1.0000 0.0030 20. (1.97546) BD ( 1) C 3- C 4 ( 51.76%) 0.7194* C 3 s( 32.30%)p 2.09( 67.65%)d 0.00( 0.05%) 0.0000 0.5683 0.0042 0.0006 -0.4682 0.0118 0.6603 0.0019 0.1454 0.0034 -0.0157 -0.0020 0.0079 -0.0062 -0.0123 ( 48.24%) 0.6946* C 4 s( 33.41%)p 1.99( 66.52%)d 0.00( 0.07%) 0.0000 0.5780 -0.0032 0.0025 0.4741 0.0177 -0.6486 0.0054 -0.1392 0.0059 -0.0184 -0.0030 0.0090 -0.0084 -0.0136 21. (1.97615) BD ( 1) C 3- C 8 ( 51.71%) 0.7191* C 3 s( 32.88%)p 2.04( 67.07%)d 0.00( 0.05%) 0.0000 0.5734 0.0034 0.0000 -0.3448 0.0122 -0.6661 -0.0036 -0.3285 0.0013 0.0113 0.0071 0.0134 -0.0081 -0.0082 ( 48.29%) 0.6949* C 8 s( 33.31%)p 2.00( 66.62%)d 0.00( 0.07%) 0.0000 0.5772 -0.0039 0.0023 0.3738 0.0191 0.6463 -0.0064 0.3291 0.0018 0.0130 0.0078 0.0159 -0.0108 -0.0091 22. (1.98263) BD ( 1) C 4- C 5 ( 50.14%) 0.7081* C 4 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) 0.0000 0.6060 -0.0130 0.0005 -0.7762 -0.0167 0.0084 0.0324 -0.1672 0.0082 0.0025 0.0107 0.0027 0.0192 -0.0124 ( 49.86%) 0.7061* C 5 s( 35.81%)p 1.79( 64.12%)d 0.00( 0.07%) 0.0000 0.5982 -0.0149 0.0000 0.7783 0.0136 0.0168 0.0331 0.1833 0.0162 -0.0032 0.0094 0.0015 0.0206 -0.0137 23. (1.67764) BD ( 2) C 4- C 5 ( 45.98%) 0.6781* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0003 -0.0005 -0.0001 0.2015 -0.0012 0.3443 -0.0011 -0.9166 0.0036 -0.0095 0.0185 0.0056 -0.0013 0.0133 ( 54.02%) 0.7350* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0019 -0.0013 -0.0004 0.2068 -0.0027 0.3440 -0.0021 -0.9156 0.0035 0.0039 -0.0180 0.0119 0.0085 0.0010 24. (1.98216) BD ( 1) C 4- H 25 ( 63.36%) 0.7960* C 4 s( 29.76%)p 2.36( 70.17%)d 0.00( 0.07%) 0.0000 0.5454 0.0127 -0.0023 0.3610 -0.0173 0.6777 -0.0072 0.3341 -0.0065 0.0155 0.0086 0.0158 -0.0102 -0.0088 ( 36.64%) 0.6053* H 25 s(100.00%) 1.0000 0.0021 25. (1.97791) BD ( 1) C 5- C 6 ( 49.36%) 0.7026* C 5 s( 34.18%)p 1.92( 65.75%)d 0.00( 0.07%) 0.0000 0.5846 -0.0041 0.0022 -0.3587 -0.0218 -0.6506 0.0059 -0.3242 -0.0048 0.0124 0.0073 0.0164 -0.0120 -0.0095 ( 50.64%) 0.7116* C 6 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) 0.0000 0.5755 -0.0050 -0.0009 0.3447 -0.0117 0.6626 0.0148 0.3316 0.0011 0.0138 0.0082 0.0145 -0.0081 -0.0076 26. (1.98086) BD ( 1) C 5- H 24 ( 63.76%) 0.7985* C 5 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) 0.0000 0.5470 0.0148 -0.0018 -0.4698 0.0155 0.6758 -0.0096 0.1488 -0.0006 -0.0196 -0.0031 0.0077 -0.0072 -0.0136 ( 36.24%) 0.6020* H 24 s(100.00%) 1.0000 0.0022 27. (1.97850) BD ( 1) C 6- C 7 ( 50.70%) 0.7120* C 6 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 0.5773 -0.0052 -0.0008 0.4523 -0.0116 -0.6629 -0.0138 -0.1470 -0.0092 -0.0187 -0.0029 0.0062 -0.0056 -0.0125 ( 49.30%) 0.7022* C 7 s( 34.18%)p 1.92( 65.75%)d 0.00( 0.07%) 0.0000 0.5846 -0.0044 0.0021 -0.4637 -0.0218 0.6490 -0.0042 0.1439 -0.0095 -0.0183 -0.0032 0.0096 -0.0093 -0.0136 28. (1.97993) BD ( 1) C 6- C 11 ( 52.24%) 0.7228* C 6 s( 33.49%)p 1.98( 66.47%)d 0.00( 0.04%) 0.0000 0.5787 0.0082 0.0014 -0.7951 0.0204 0.0009 0.0013 -0.1788 -0.0084 0.0000 0.0070 0.0020 0.0153 -0.0107 ( 47.76%) 0.6911* C 11 s( 27.13%)p 2.68( 72.80%)d 0.00( 0.07%) 0.0000 0.5206 -0.0170 -0.0020 0.8349 0.0166 -0.0087 0.0031 0.1744 -0.0138 -0.0002 0.0094 -0.0004 0.0222 -0.0116 29. (1.98238) BD ( 1) C 7- C 8 ( 49.81%) 0.7057* C 7 s( 35.84%)p 1.79( 64.08%)d 0.00( 0.07%) 0.0000 0.5985 -0.0147 -0.0001 0.7809 0.0192 -0.0187 -0.0338 0.1706 -0.0081 0.0021 0.0112 0.0025 0.0201 -0.0129 ( 50.19%) 0.7085* C 8 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 0.6056 -0.0118 0.0004 -0.7754 -0.0122 -0.0043 -0.0311 -0.1727 -0.0148 -0.0038 0.0086 0.0014 0.0195 -0.0133 30. (1.68401) BD ( 2) C 7- C 8 ( 53.60%) 0.7321* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0017 0.0019 0.0004 -0.2067 0.0027 -0.3488 0.0014 0.9138 -0.0050 -0.0089 0.0142 0.0087 0.0009 0.0141 ( 46.40%) 0.6812* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0006 0.0006 0.0001 -0.2023 0.0014 -0.3483 0.0018 0.9149 -0.0037 0.0062 -0.0211 0.0092 0.0080 -0.0026 31. (1.98117) BD ( 1) C 7- H 10 ( 63.80%) 0.7988* C 7 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 0.5467 0.0148 -0.0016 -0.3609 0.0134 -0.6748 0.0101 -0.3382 0.0062 0.0143 0.0085 0.0158 -0.0097 -0.0085 ( 36.20%) 0.6016* H 10 s(100.00%) 1.0000 0.0022 32. (1.98148) BD ( 1) C 8- H 9 ( 63.23%) 0.7952* C 8 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 0.5467 0.0121 -0.0021 0.4652 -0.0171 -0.6778 0.0073 -0.1549 -0.0010 -0.0203 -0.0038 0.0083 -0.0078 -0.0134 ( 36.77%) 0.6064* H 9 s(100.00%) 1.0000 0.0019 33. (1.93641) BD ( 1) C 11- C 12 ( 52.51%) 0.7247* C 11 s( 26.79%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0000 0.5176 -0.0010 -0.0020 -0.4706 -0.0070 -0.1300 0.0032 0.7024 -0.0052 0.0016 -0.0118 -0.0048 0.0033 0.0139 ( 47.49%) 0.6891* C 12 s( 23.61%)p 3.23( 76.33%)d 0.00( 0.06%) 0.0000 0.4859 -0.0036 -0.0007 0.5110 -0.0055 0.1121 0.0102 -0.6996 -0.0025 0.0033 -0.0196 -0.0045 0.0070 0.0107 34. (1.96442) BD ( 1) C 11- H 22 ( 63.59%) 0.7974* C 11 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.08%) 0.0000 0.4767 0.0065 0.0017 -0.2153 -0.0054 0.7753 -0.0179 -0.3519 -0.0175 -0.0072 0.0023 -0.0176 -0.0194 -0.0097 ( 36.41%) 0.6034* H 22 s(100.00%) 1.0000 0.0020 35. (1.97808) BD ( 1) C 11- H 23 ( 63.26%) 0.7953* C 11 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.08%) 0.0000 0.4831 0.0058 0.0017 -0.1834 -0.0082 -0.6164 0.0213 -0.5929 -0.0101 0.0052 0.0044 0.0250 -0.0114 0.0042 ( 36.74%) 0.6062* H 23 s(100.00%) 1.0000 0.0027 36. (1.97847) BD ( 1) C 12- C 13 ( 51.78%) 0.7195* C 12 s( 26.95%)p 2.71( 73.00%)d 0.00( 0.05%) 0.0000 0.5191 -0.0071 -0.0012 -0.8179 -0.0028 0.1143 0.0107 -0.2187 0.0110 -0.0049 0.0107 -0.0017 0.0161 -0.0074 ( 48.22%) 0.6944* C 13 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) 0.0000 0.5315 -0.0087 -0.0038 0.8136 0.0061 -0.1142 0.0051 0.2042 0.0102 -0.0055 0.0093 -0.0014 0.0192 -0.0098 37. (1.98437) BD ( 1) C 12- C 17 ( 51.13%) 0.7151* C 12 s( 27.01%)p 2.70( 72.94%)d 0.00( 0.05%) 0.0000 0.5197 -0.0071 -0.0011 0.1326 -0.0003 -0.7749 -0.0011 0.3333 0.0165 -0.0063 0.0024 -0.0128 -0.0149 -0.0066 ( 48.87%) 0.6991* C 17 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.06%) 0.0000 0.5339 -0.0073 -0.0039 -0.1071 -0.0001 0.7626 0.0099 -0.3479 0.0061 -0.0044 0.0017 -0.0157 -0.0166 -0.0056 38. (1.97290) BD ( 1) C 12- H 21 ( 62.48%) 0.7905* C 12 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 0.4734 0.0149 0.0026 0.2271 -0.0122 0.6104 -0.0102 0.5919 -0.0022 0.0107 0.0095 0.0241 -0.0109 0.0043 ( 37.52%) 0.6125* H 21 s(100.00%) 1.0000 0.0038 39. (1.98442) BD ( 1) C 13- H 14 ( 62.62%) 0.7914* C 13 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 0.4891 0.0008 0.0010 -0.5088 -0.0108 -0.0986 0.0061 0.7007 -0.0136 0.0034 -0.0226 -0.0053 0.0077 0.0153 ( 37.38%) 0.6114* H 14 s(100.00%) 1.0000 0.0004 40. (1.98983) BD ( 1) C 13- H 15 ( 62.09%) 0.7880* C 13 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4904 0.0013 0.0010 -0.1269 -0.0190 0.7991 -0.0060 -0.3218 0.0025 -0.0051 0.0022 -0.0175 -0.0212 -0.0090 ( 37.91%) 0.6157* H 15 s(100.00%) 1.0000 0.0004 41. (1.99030) BD ( 1) C 13- H 16 ( 62.03%) 0.7876* C 13 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 0.4871 0.0041 0.0012 -0.2482 -0.0204 -0.5808 0.0078 -0.6020 0.0008 0.0083 0.0089 0.0242 -0.0098 0.0060 ( 37.97%) 0.6162* H 16 s(100.00%) 1.0000 0.0012 42. (1.98626) BD ( 1) C 17- H 18 ( 62.82%) 0.7926* C 17 s( 23.98%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4897 0.0006 0.0010 -0.5145 0.0107 -0.0969 -0.0137 0.6964 -0.0013 0.0021 -0.0240 -0.0034 0.0087 0.0129 ( 37.18%) 0.6098* H 18 s(100.00%) 1.0000 0.0005 43. (1.99018) BD ( 1) C 17- H 19 ( 61.91%) 0.7869* C 17 s( 23.59%)p 3.23( 76.32%)d 0.00( 0.09%) 0.0000 0.4857 0.0039 0.0013 -0.1958 0.0016 -0.6288 -0.0146 -0.5736 0.0145 0.0079 0.0080 0.0239 -0.0116 0.0058 ( 38.09%) 0.6171* H 19 s(100.00%) 1.0000 0.0014 44. (1.98969) BD ( 1) C 17- H 20 ( 61.47%) 0.7840* C 17 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 0.0006 0.0010 0.8271 -0.0080 -0.1104 -0.0153 0.2524 0.0102 -0.0051 0.0137 -0.0018 0.0231 -0.0118 ( 38.53%) 0.6208* H 20 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 45. (0.77036) LV ( 1) C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0027 0.0049 0.0004 -0.2079 0.0027 -0.3470 0.0000 0.9143 0.0038 -0.0056 0.0133 -0.0010 -0.0024 0.0057 46. (0.00638) BD*( 1) C 1- C 2 ( 51.05%) 0.7145* C 1 s( 27.89%)p 2.58( 72.04%)d 0.00( 0.07%) 0.0000 -0.5278 -0.0188 0.0003 0.6162 0.0120 -0.5777 -0.0172 -0.0803 -0.0038 0.0238 0.0040 -0.0029 -0.0003 0.0126 ( 48.95%) -0.6996* C 2 s( 34.81%)p 1.87( 65.13%)d 0.00( 0.05%) 0.0000 -0.5900 0.0079 0.0003 -0.5432 -0.0179 0.5879 -0.0082 0.1006 -0.0071 0.0186 0.0026 -0.0050 0.0023 0.0120 47. (0.00605) BD*( 1) C 1- H 27 ( 35.55%) 0.5962* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 -0.4809 0.0063 -0.0001 -0.3516 -0.0029 0.1720 0.0142 -0.7838 0.0109 0.0027 -0.0149 0.0026 -0.0046 -0.0235 ( 64.45%) -0.8028* H 27 s(100.00%) -1.0000 -0.0008 48. (0.00716) BD*( 1) C 1- H 28 ( 36.86%) 0.6071* C 1 s( 25.89%)p 2.86( 74.04%)d 0.00( 0.08%) 0.0000 -0.5088 0.0027 0.0000 0.2963 -0.0217 0.7326 0.0033 0.3398 -0.0036 -0.0147 -0.0079 -0.0162 0.0119 0.0085 ( 63.14%) -0.7946* H 28 s(100.00%) -1.0000 -0.0006 49. (0.00606) BD*( 1) C 1- H 29 ( 35.54%) 0.5961* C 1 s( 23.13%)p 3.32( 76.79%)d 0.00( 0.08%) 0.0000 -0.4809 0.0063 -0.0001 -0.6378 -0.0006 -0.3135 0.0181 0.5124 0.0005 -0.0148 0.0179 0.0153 -0.0057 0.0021 ( 64.46%) -0.8029* H 29 s(100.00%) -1.0000 -0.0008 50. (0.01930) BD*( 1) C 2- C 3 ( 51.53%) 0.7178* C 2 s( 37.49%)p 1.67( 62.44%)d 0.00( 0.07%) 0.0000 0.6121 -0.0113 0.0028 -0.7641 -0.0095 -0.0588 0.0045 -0.1925 -0.0004 0.0029 0.0110 0.0014 0.0214 -0.0118 ( 48.47%) -0.6962* C 3 s( 34.74%)p 1.88( 65.21%)d 0.00( 0.05%) 0.0000 0.5893 -0.0085 -0.0006 0.7875 0.0045 0.0119 0.0026 0.1783 0.0020 0.0010 0.0091 0.0016 0.0179 -0.0110 51. (0.11529) BD*( 2) C 2- C 3 ( 63.53%) 0.7971* C 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 -0.0001 -0.0001 0.0000 0.2041 -0.0007 0.3451 -0.0013 -0.9155 0.0033 -0.0111 0.0266 -0.0006 -0.0055 0.0121 ( 36.47%) -0.6039* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0008 -0.0001 0.0000 0.2028 -0.0005 0.3461 -0.0009 -0.9159 0.0024 0.0044 -0.0103 -0.0003 0.0019 -0.0051 52. (0.01245) BD*( 1) C 2- H 26 ( 37.05%) 0.6086* C 2 s( 27.67%)p 2.61( 72.23%)d 0.00( 0.09%) 0.0000 -0.5258 -0.0161 0.0022 -0.2798 -0.0065 -0.7282 0.0170 -0.3368 0.0050 -0.0127 -0.0067 -0.0186 0.0166 0.0097 ( 62.95%) -0.7934* H 26 s(100.00%) -1.0000 -0.0030 53. (0.02279) BD*( 1) C 3- C 4 ( 48.24%) 0.6946* C 3 s( 32.30%)p 2.09( 67.65%)d 0.00( 0.05%) 0.0000 -0.5683 -0.0042 -0.0006 0.4682 -0.0118 -0.6603 -0.0019 -0.1454 -0.0034 0.0157 0.0020 -0.0079 0.0062 0.0123 ( 51.76%) -0.7194* C 4 s( 33.41%)p 1.99( 66.52%)d 0.00( 0.07%) 0.0000 -0.5780 0.0032 -0.0025 -0.4741 -0.0177 0.6486 -0.0054 0.1392 -0.0059 0.0184 0.0030 -0.0090 0.0084 0.0136 54. (0.02652) BD*( 1) C 3- C 8 ( 48.29%) 0.6949* C 3 s( 32.88%)p 2.04( 67.07%)d 0.00( 0.05%) 0.0000 -0.5734 -0.0034 0.0000 0.3448 -0.0122 0.6661 0.0036 0.3285 -0.0013 -0.0113 -0.0071 -0.0134 0.0081 0.0082 ( 51.71%) -0.7191* C 8 s( 33.31%)p 2.00( 66.62%)d 0.00( 0.07%) 0.0000 -0.5772 0.0039 -0.0023 -0.3738 -0.0191 -0.6463 0.0064 -0.3291 -0.0018 -0.0130 -0.0078 -0.0159 0.0108 0.0091 55. (0.01053) BD*( 1) C 4- C 5 ( 49.86%) 0.7061* C 4 s( 36.74%)p 1.72( 63.20%)d 0.00( 0.06%) 0.0000 0.6060 -0.0130 0.0005 -0.7762 -0.0167 0.0084 0.0324 -0.1672 0.0082 0.0025 0.0107 0.0027 0.0192 -0.0124 ( 50.14%) -0.7081* C 5 s( 35.81%)p 1.79( 64.12%)d 0.00( 0.07%) 0.0000 0.5982 -0.0149 0.0000 0.7783 0.0136 0.0168 0.0331 0.1833 0.0162 -0.0032 0.0094 0.0015 0.0206 -0.0137 56. (0.16920) BD*( 2) C 4- C 5 ( 54.02%) 0.7350* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0003 0.0005 0.0001 -0.2015 0.0012 -0.3443 0.0011 0.9166 -0.0036 0.0095 -0.0185 -0.0056 0.0013 -0.0133 ( 45.98%) -0.6781* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0019 0.0013 0.0004 -0.2068 0.0027 -0.3440 0.0021 0.9156 -0.0035 -0.0039 0.0180 -0.0119 -0.0085 -0.0010 57. (0.01109) BD*( 1) C 4- H 25 ( 36.64%) 0.6053* C 4 s( 29.76%)p 2.36( 70.17%)d 0.00( 0.07%) 0.0000 -0.5454 -0.0127 0.0023 -0.3610 0.0173 -0.6777 0.0072 -0.3341 0.0065 -0.0155 -0.0086 -0.0158 0.0102 0.0088 ( 63.36%) -0.7960* H 25 s(100.00%) -1.0000 -0.0021 58. (0.02233) BD*( 1) C 5- C 6 ( 50.64%) 0.7116* C 5 s( 34.18%)p 1.92( 65.75%)d 0.00( 0.07%) 0.0000 0.5846 -0.0041 0.0022 -0.3587 -0.0218 -0.6506 0.0059 -0.3242 -0.0048 0.0124 0.0073 0.0164 -0.0120 -0.0095 ( 49.36%) -0.7026* C 6 s( 33.12%)p 2.02( 66.82%)d 0.00( 0.06%) 0.0000 0.5755 -0.0050 -0.0009 0.3447 -0.0117 0.6626 0.0148 0.3316 0.0011 0.0138 0.0082 0.0145 -0.0081 -0.0076 59. (0.01263) BD*( 1) C 5- H 24 ( 36.24%) 0.6020* C 5 s( 29.94%)p 2.34( 69.99%)d 0.00( 0.07%) 0.0000 -0.5470 -0.0148 0.0018 0.4698 -0.0155 -0.6758 0.0096 -0.1488 0.0006 0.0196 0.0031 -0.0077 0.0072 0.0136 ( 63.76%) -0.7985* H 24 s(100.00%) -1.0000 -0.0022 60. (0.02209) BD*( 1) C 6- C 7 ( 49.30%) 0.7022* C 6 s( 33.33%)p 2.00( 66.61%)d 0.00( 0.06%) 0.0000 -0.5773 0.0052 0.0008 -0.4523 0.0116 0.6629 0.0138 0.1470 0.0092 0.0187 0.0029 -0.0062 0.0056 0.0125 ( 50.70%) -0.7120* C 7 s( 34.18%)p 1.92( 65.75%)d 0.00( 0.07%) 0.0000 -0.5846 0.0044 -0.0021 0.4637 0.0218 -0.6490 0.0042 -0.1439 0.0095 0.0183 0.0032 -0.0096 0.0093 0.0136 61. (0.01750) BD*( 1) C 6- C 11 ( 47.76%) 0.6911* C 6 s( 33.49%)p 1.98( 66.47%)d 0.00( 0.04%) 0.0000 0.5787 0.0082 0.0014 -0.7951 0.0204 0.0009 0.0013 -0.1788 -0.0084 0.0000 0.0070 0.0020 0.0153 -0.0107 ( 52.24%) -0.7228* C 11 s( 27.13%)p 2.68( 72.80%)d 0.00( 0.07%) 0.0000 0.5206 -0.0170 -0.0020 0.8349 0.0166 -0.0087 0.0031 0.1744 -0.0138 -0.0002 0.0094 -0.0004 0.0222 -0.0116 62. (0.01053) BD*( 1) C 7- C 8 ( 50.19%) 0.7085* C 7 s( 35.84%)p 1.79( 64.08%)d 0.00( 0.07%) 0.0000 -0.5985 0.0147 0.0001 -0.7809 -0.0192 0.0187 0.0338 -0.1706 0.0081 -0.0021 -0.0112 -0.0025 -0.0201 0.0129 ( 49.81%) -0.7057* C 8 s( 36.69%)p 1.72( 63.24%)d 0.00( 0.06%) 0.0000 -0.6056 0.0118 -0.0004 0.7754 0.0122 0.0043 0.0311 0.1727 0.0148 0.0038 -0.0086 -0.0014 -0.0195 0.0133 63. (0.16368) BD*( 2) C 7- C 8 ( 46.40%) 0.6812* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0017 0.0019 0.0004 -0.2067 0.0027 -0.3488 0.0014 0.9138 -0.0050 -0.0089 0.0142 0.0087 0.0009 0.0141 ( 53.60%) -0.7321* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0006 0.0006 0.0001 -0.2023 0.0014 -0.3483 0.0018 0.9149 -0.0037 0.0062 -0.0211 0.0092 0.0080 -0.0026 64. (0.01259) BD*( 1) C 7- H 10 ( 36.20%) 0.6016* C 7 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 -0.5467 -0.0148 0.0016 0.3609 -0.0134 0.6748 -0.0101 0.3382 -0.0062 -0.0143 -0.0085 -0.0158 0.0097 0.0085 ( 63.80%) -0.7988* H 10 s(100.00%) -1.0000 -0.0022 65. (0.01186) BD*( 1) C 8- H 9 ( 36.77%) 0.6064* C 8 s( 29.91%)p 2.34( 70.02%)d 0.00( 0.07%) 0.0000 -0.5467 -0.0121 0.0021 -0.4652 0.0171 0.6778 -0.0073 0.1549 0.0010 0.0203 0.0038 -0.0083 0.0078 0.0134 ( 63.23%) -0.7952* H 9 s(100.00%) -1.0000 -0.0019 66. (0.02630) BD*( 1) C 11- C 12 ( 47.49%) 0.6891* C 11 s( 26.79%)p 2.73( 73.18%)d 0.00( 0.04%) 0.0000 0.5176 -0.0010 -0.0020 -0.4706 -0.0070 -0.1300 0.0032 0.7024 -0.0052 0.0016 -0.0118 -0.0048 0.0033 0.0139 ( 52.51%) -0.7247* C 12 s( 23.61%)p 3.23( 76.33%)d 0.00( 0.06%) 0.0000 0.4859 -0.0036 -0.0007 0.5110 -0.0055 0.1121 0.0102 -0.6996 -0.0025 0.0033 -0.0196 -0.0045 0.0070 0.0107 67. (0.01058) BD*( 1) C 11- H 22 ( 36.41%) 0.6034* C 11 s( 22.72%)p 3.40( 77.19%)d 0.00( 0.08%) 0.0000 -0.4767 -0.0065 -0.0017 0.2153 0.0054 -0.7753 0.0179 0.3519 0.0175 0.0072 -0.0023 0.0176 0.0194 0.0097 ( 63.59%) -0.7974* H 22 s(100.00%) -1.0000 -0.0020 68. (0.01234) BD*( 1) C 11- H 23 ( 36.74%) 0.6062* C 11 s( 23.34%)p 3.28( 76.58%)d 0.00( 0.08%) 0.0000 -0.4831 -0.0058 -0.0017 0.1834 0.0082 0.6164 -0.0213 0.5929 0.0101 -0.0052 -0.0044 -0.0250 0.0114 -0.0042 ( 63.26%) -0.7953* H 23 s(100.00%) -1.0000 -0.0027 69. (0.01160) BD*( 1) C 12- C 13 ( 48.22%) 0.6944* C 12 s( 26.95%)p 2.71( 73.00%)d 0.00( 0.05%) 0.0000 -0.5191 0.0071 0.0012 0.8179 0.0028 -0.1143 -0.0107 0.2187 -0.0110 0.0049 -0.0107 0.0017 -0.0161 0.0074 ( 51.78%) -0.7195* C 13 s( 28.26%)p 2.54( 71.68%)d 0.00( 0.06%) 0.0000 -0.5315 0.0087 0.0038 -0.8136 -0.0061 0.1142 -0.0051 -0.2042 -0.0102 0.0055 -0.0093 0.0014 -0.0192 0.0098 70. (0.01396) BD*( 1) C 12- C 17 ( 48.87%) 0.6991* C 12 s( 27.01%)p 2.70( 72.94%)d 0.00( 0.05%) 0.0000 -0.5197 0.0071 0.0011 -0.1326 0.0003 0.7749 0.0011 -0.3333 -0.0165 0.0063 -0.0024 0.0128 0.0149 0.0066 ( 51.13%) -0.7151* C 17 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.06%) 0.0000 -0.5339 0.0073 0.0039 0.1071 0.0001 -0.7626 -0.0099 0.3479 -0.0061 0.0044 -0.0017 0.0157 0.0166 0.0056 71. (0.01928) BD*( 1) C 12- H 21 ( 37.52%) 0.6125* C 12 s( 22.44%)p 3.45( 77.47%)d 0.00( 0.09%) 0.0000 -0.4734 -0.0149 -0.0026 -0.2271 0.0122 -0.6104 0.0102 -0.5919 0.0022 -0.0107 -0.0095 -0.0241 0.0109 -0.0043 ( 62.48%) -0.7905* H 21 s(100.00%) -1.0000 -0.0038 72. (0.00478) BD*( 1) C 13- H 14 ( 37.38%) 0.6114* C 13 s( 23.92%)p 3.18( 75.99%)d 0.00( 0.08%) 0.0000 -0.4891 -0.0008 -0.0010 0.5088 0.0108 0.0986 -0.0061 -0.7007 0.0136 -0.0034 0.0226 0.0053 -0.0077 -0.0153 ( 62.62%) -0.7914* H 14 s(100.00%) -1.0000 -0.0004 73. (0.00518) BD*( 1) C 13- H 15 ( 37.91%) 0.6157* C 13 s( 24.05%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4904 -0.0013 -0.0010 0.1269 0.0190 -0.7991 0.0060 0.3218 -0.0025 0.0051 -0.0022 0.0175 0.0212 0.0090 ( 62.09%) -0.7880* H 15 s(100.00%) -1.0000 -0.0004 74. (0.00752) BD*( 1) C 13- H 16 ( 37.97%) 0.6162* C 13 s( 23.73%)p 3.21( 76.18%)d 0.00( 0.09%) 0.0000 -0.4871 -0.0041 -0.0012 0.2482 0.0204 0.5808 -0.0078 0.6020 -0.0008 -0.0083 -0.0089 -0.0242 0.0098 -0.0060 ( 62.03%) -0.7876* H 16 s(100.00%) -1.0000 -0.0012 75. (0.00524) BD*( 1) C 17- H 18 ( 37.18%) 0.6098* C 17 s( 23.98%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4897 -0.0006 -0.0010 0.5145 -0.0107 0.0969 0.0137 -0.6964 0.0013 -0.0021 0.0240 0.0034 -0.0087 -0.0129 ( 62.82%) -0.7926* H 18 s(100.00%) -1.0000 -0.0005 76. (0.00786) BD*( 1) C 17- H 19 ( 38.09%) 0.6171* C 17 s( 23.59%)p 3.23( 76.32%)d 0.00( 0.09%) 0.0000 -0.4857 -0.0039 -0.0013 0.1958 -0.0016 0.6288 0.0146 0.5736 -0.0145 -0.0079 -0.0080 -0.0239 0.0116 -0.0058 ( 61.91%) -0.7869* H 19 s(100.00%) -1.0000 -0.0014 77. (0.00595) BD*( 1) C 17- H 20 ( 38.53%) 0.6208* C 17 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0006 -0.0010 -0.8271 0.0080 0.1104 0.0153 -0.2524 -0.0102 0.0051 -0.0137 0.0018 -0.0231 0.0118 ( 61.47%) -0.7840* H 20 s(100.00%) -1.0000 -0.0005 78. (0.00278) RY ( 1) C 1 s( 0.22%)p99.99( 94.90%)d22.56( 4.88%) 0.0000 -0.0008 0.0451 -0.0114 -0.0191 -0.6783 -0.0141 -0.5909 -0.0095 -0.3730 -0.0337 0.0120 -0.1076 0.1881 0.0237 79. (0.00049) RY ( 2) C 1 s( 16.47%)p 5.00( 82.42%)d 0.07( 1.11%) 0.0000 0.0086 0.4033 0.0444 0.0255 -0.5929 -0.0265 0.6767 -0.0044 0.1154 -0.0138 0.0131 -0.0483 0.0914 0.0061 80. (0.00043) RY ( 3) C 1 s( 0.00%)p 1.00( 52.35%)d 0.91( 47.65%) 0.0000 0.0000 0.0040 -0.0001 -0.0037 -0.1513 -0.0067 -0.2447 0.0174 0.6636 0.1515 -0.5624 0.2866 0.2319 -0.0357 81. (0.00004) RY ( 4) C 1 s( 24.95%)p 0.15( 3.83%)d 2.86( 71.23%) 82. (0.00002) RY ( 5) C 1 s( 0.01%)p 1.00( 47.21%)d 1.12( 52.78%) 83. (0.00001) RY ( 6) C 1 s( 64.13%)p 0.15( 9.89%)d 0.41( 25.98%) 84. (0.00000) RY ( 7) C 1 s( 45.15%)p 0.14( 6.48%)d 1.07( 48.36%) 85. (0.00000) RY ( 8) C 1 s( 20.77%)p 0.11( 2.21%)d 3.71( 77.03%) 86. (0.00000) RY ( 9) C 1 s( 0.43%)p 1.24( 0.53%)d99.99( 99.04%) 87. (0.00000) RY (10) C 1 s( 27.85%)p 0.02( 0.52%)d 2.57( 71.64%) 88. (0.00485) RY ( 1) C 2 s( 1.89%)p48.11( 90.91%)d 3.81( 7.20%) 0.0000 -0.0010 0.1365 0.0158 -0.0056 0.0362 -0.0274 -0.8934 -0.0116 -0.3297 0.2075 0.0504 0.0961 -0.1286 0.0247 89. (0.00144) RY ( 2) C 2 s( 0.00%)p 1.00( 58.29%)d 0.72( 41.71%) 0.0000 0.0000 0.0006 -0.0002 0.0042 0.1597 0.0071 0.2640 -0.0189 -0.6981 0.1520 -0.5348 0.2465 0.2102 -0.0549 90. (0.00116) RY ( 3) C 2 s( 1.36%)p61.91( 83.93%)d10.85( 14.72%) 0.0000 -0.0063 0.1115 0.0328 -0.0090 0.8962 0.0077 -0.0661 0.0010 0.1780 0.0299 0.0719 -0.1545 0.3416 0.0236 91. (0.00032) RY ( 4) C 2 s( 53.38%)p 0.08( 4.20%)d 0.79( 42.42%) 0.0000 -0.0010 0.7163 0.1437 -0.0254 0.1537 -0.0101 0.1061 -0.0096 0.0793 -0.2833 -0.1854 0.1995 -0.5121 -0.0873 92. (0.00017) RY ( 5) C 2 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.97%) 0.0000 0.0000 0.0044 -0.0023 -0.0045 0.1319 -0.0072 0.2222 0.0189 -0.5857 -0.2198 0.6569 -0.1998 -0.2188 0.1488 93. (0.00009) RY ( 6) C 2 s( 65.05%)p 0.12( 8.10%)d 0.41( 26.84%) 94. (0.00002) RY ( 7) C 2 s( 28.99%)p 0.20( 5.75%)d 2.25( 65.26%) 95. (0.00001) RY ( 8) C 2 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 96. (0.00000) RY ( 9) C 2 s( 44.44%)p 0.15( 6.51%)d 1.10( 49.05%) 97. (0.00000) RY (10) C 2 s( 4.92%)p 0.16( 0.79%)d19.16( 94.29%) 98. (0.00519) RY ( 1) C 3 s( 1.15%)p81.17( 93.24%)d 4.88( 5.61%) 0.0000 -0.0102 0.1067 -0.0025 0.0106 0.7036 -0.0009 -0.6550 0.0020 -0.0906 -0.1807 -0.0957 0.0043 -0.1191 -0.0084 99. (0.00441) RY ( 2) C 3 s( 1.13%)p82.16( 92.59%)d 5.57( 6.28%) 0.0000 -0.0116 0.1053 -0.0069 0.0074 0.6206 0.0003 0.6320 0.0018 0.3758 0.1286 -0.0016 0.0875 -0.1927 0.0383 100. (0.00059) RY ( 3) C 3 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0020 0.0003 0.0004 0.0024 0.0007 0.0061 -0.0018 -0.0133 -0.1732 -0.1105 0.7394 0.3328 0.5477 101. (0.00046) RY ( 4) C 3 s( 0.07%)p99.99( 51.15%)d99.99( 48.77%) 0.0000 0.0001 0.0268 -0.0022 -0.0020 -0.1487 -0.0036 -0.2468 0.0095 0.6545 0.2313 -0.5967 0.0752 0.1524 -0.2222 102. (0.00022) RY ( 5) C 3 s( 68.88%)p 0.07( 5.03%)d 0.38( 26.09%) 0.0000 0.0050 0.8024 0.2120 0.0129 -0.1830 0.0080 -0.0987 0.0054 -0.0826 0.3413 0.0565 0.1484 -0.3259 0.1138 103. (0.00015) RY ( 6) C 3 s( 61.25%)p 0.02( 1.40%)d 0.61( 37.35%) 0.0000 -0.0018 -0.5299 0.5759 0.0050 -0.0106 0.0069 -0.0797 0.0046 -0.0865 0.2982 -0.0425 0.2806 -0.4513 -0.0186 104. (0.00012) RY ( 7) C 3 s( 0.62%)p77.83( 48.59%)d81.35( 50.79%) 0.0000 0.0003 0.0579 -0.0538 -0.0016 0.1394 -0.0029 0.2474 0.0061 -0.6365 0.2189 -0.6097 0.0414 0.1759 -0.2356 105. (0.00009) RY ( 8) C 3 s( 24.72%)p 0.20( 4.83%)d 2.85( 70.45%) 106. (0.00002) RY ( 9) C 3 s( 39.85%)p 0.08( 3.20%)d 1.43( 56.95%) 107. (0.00000) RY (10) C 3 s( 2.41%)p 0.01( 0.02%)d40.56( 97.58%) 108. (0.00485) RY ( 1) C 4 s( 0.34%)p99.99( 92.77%)d19.99( 6.88%) 0.0000 0.0089 0.0567 0.0122 -0.0146 -0.5496 -0.0276 -0.6930 -0.0136 -0.3799 0.1979 0.0458 0.0944 -0.1340 0.0259 109. (0.00247) RY ( 2) C 4 s( 0.34%)p99.99( 97.08%)d 7.54( 2.58%) 0.0000 -0.0178 0.0268 0.0489 0.0235 -0.7885 -0.0107 0.5891 0.0016 0.0362 -0.1141 -0.0659 0.0001 -0.0917 0.0050 110. (0.00076) RY ( 3) C 4 s( 0.01%)p99.99( 26.58%)d99.99( 73.41%) 0.0000 0.0001 0.0097 0.0028 0.0029 0.1067 0.0052 0.1747 -0.0140 -0.4729 0.1819 -0.6912 0.3706 0.2917 -0.0290 111. (0.00025) RY ( 4) C 4 s( 23.22%)p 1.97( 45.68%)d 1.34( 31.11%) 0.0000 0.0031 0.4722 0.0959 -0.0088 -0.0933 0.0026 -0.2380 -0.0127 0.6254 0.0904 -0.5052 -0.0360 -0.0547 -0.2083 112. (0.00023) RY ( 5) C 4 s( 62.21%)p 0.27( 16.57%)d 0.34( 21.23%) 0.0000 0.0057 0.7716 0.1635 -0.0200 0.1659 -0.0029 0.1087 0.0013 -0.3549 -0.3099 0.1235 0.0242 -0.2538 0.1897 113. (0.00008) RY ( 6) C 4 s( 24.71%)p 0.07( 1.77%)d 2.98( 73.52%) 114. (0.00003) RY ( 7) C 4 s( 72.91%)p 0.03( 2.42%)d 0.34( 24.67%) 115. (0.00001) RY ( 8) C 4 s( 14.19%)p 0.35( 4.98%)d 5.70( 80.83%) 116. (0.00000) RY ( 9) C 4 s( 0.11%)p99.99( 11.32%)d99.99( 88.58%) 117. (0.00000) RY (10) C 4 s( 2.05%)p 0.50( 1.02%)d47.37( 96.93%) 118. (0.00500) RY ( 1) C 5 s( 0.16%)p99.99( 93.04%)d41.78( 6.80%) 0.0000 0.0120 0.0385 -0.0012 0.0224 0.5508 -0.0262 -0.7711 -0.0053 -0.1768 -0.2191 -0.0962 0.0001 -0.0974 -0.0346 119. (0.00241) RY ( 2) C 5 s( 0.20%)p99.99( 97.70%)d10.51( 2.10%) 0.0000 -0.0139 0.0095 0.0415 -0.0236 0.7956 -0.0132 0.4952 -0.0127 0.3129 0.0578 -0.0062 0.0549 -0.1195 0.0194 120. (0.00045) RY ( 3) C 5 s( 7.57%)p10.77( 81.53%)d 1.44( 10.90%) 0.0000 0.0014 0.2666 0.0681 0.0084 0.1359 0.0013 0.2873 -0.0003 -0.8451 -0.0291 0.0739 0.2213 0.0460 0.2272 121. (0.00029) RY ( 4) C 5 s( 14.33%)p 0.13( 1.91%)d 5.85( 83.76%) 0.0000 0.0017 0.3699 0.0805 0.0097 -0.0118 -0.0035 0.0428 0.0084 -0.1303 0.3992 -0.6049 -0.2327 -0.1494 -0.4857 122. (0.00023) RY ( 5) C 5 s( 60.43%)p 0.20( 12.05%)d 0.46( 27.52%) 0.0000 0.0041 0.7672 0.1250 0.0229 -0.1244 -0.0015 -0.1238 -0.0008 0.2987 0.0208 0.2683 0.1646 -0.3508 0.2294 123. (0.00007) RY ( 6) C 5 s( 28.87%)p 0.05( 1.37%)d 2.42( 69.76%) 124. (0.00004) RY ( 7) C 5 s( 86.21%)p 0.01( 0.95%)d 0.15( 12.84%) 125. (0.00002) RY ( 8) C 5 s( 0.55%)p 8.19( 4.52%)d99.99( 94.92%) 126. (0.00001) RY ( 9) C 5 s( 1.18%)p 5.96( 7.01%)d78.04( 91.82%) 127. (0.00000) RY (10) C 5 s( 0.56%)p 0.22( 0.13%)d99.99( 99.31%) 128. (0.00505) RY ( 1) C 6 s( 1.82%)p50.27( 91.63%)d 3.59( 6.54%) 0.0000 -0.0025 0.1350 0.0024 -0.0277 -0.9429 0.0005 -0.0216 -0.0028 -0.1611 -0.0154 -0.0890 0.0656 -0.2289 0.0238 129. (0.00301) RY ( 2) C 6 s( 0.14%)p99.99( 94.21%)d41.40( 5.66%) 0.0000 -0.0033 0.0367 0.0032 0.0027 0.1023 0.0137 -0.8444 0.0061 -0.4673 0.1759 0.1289 0.0669 -0.0281 0.0611 130. (0.00194) RY ( 3) C 6 s( 7.17%)p10.51( 75.33%)d 2.44( 17.50%) 0.0000 -0.0075 0.2673 0.0135 0.0097 0.1516 -0.0009 0.4541 -0.0041 -0.7238 -0.1745 0.3433 -0.0445 -0.1258 0.0944 131. (0.00057) RY ( 4) C 6 s( 0.44%)p 1.06( 0.46%)d99.99( 99.10%) 0.0000 -0.0005 0.0662 -0.0026 0.0014 0.0092 -0.0036 0.0639 -0.0012 -0.0213 -0.0783 -0.1428 0.7611 0.3428 0.5173 132. (0.00047) RY ( 5) C 6 s( 74.03%)p 0.01( 1.02%)d 0.34( 24.95%) 0.0000 0.0010 0.8563 -0.0840 0.0137 0.0839 -0.0014 -0.0188 0.0055 0.0505 0.1976 -0.3389 -0.0526 0.2026 -0.2276 133. (0.00034) RY ( 6) C 6 s( 0.17%)p31.20( 5.17%)d99.99( 94.67%) 0.0000 0.0004 0.0376 -0.0155 -0.0006 0.0187 0.0277 -0.2175 0.0095 -0.0561 -0.9051 -0.2888 -0.1604 0.1274 -0.0456 134. (0.00010) RY ( 7) C 6 s( 19.74%)p 0.86( 16.97%)d 3.21( 63.29%) 135. (0.00006) RY ( 8) C 6 s( 55.81%)p 0.19( 10.47%)d 0.60( 33.71%) 136. (0.00002) RY ( 9) C 6 s( 36.19%)p 0.13( 4.58%)d 1.64( 59.23%) 137. (0.00001) RY (10) C 6 s( 4.54%)p 0.07( 0.30%)d20.95( 95.16%) 138. (0.00510) RY ( 1) C 7 s( 0.06%)p99.99( 93.16%)d99.99( 6.78%) 0.0000 0.0129 0.0207 -0.0018 0.0185 0.4025 0.0260 0.7908 0.0137 0.3783 0.1983 0.0507 0.0986 -0.1248 0.0247 139. (0.00233) RY ( 2) C 7 s( 0.22%)p99.99( 97.83%)d 9.00( 1.95%) 0.0000 0.0133 0.0340 -0.0289 0.0272 -0.8809 -0.0153 0.4487 0.0023 0.0016 0.0661 0.0394 -0.0302 0.1125 -0.0004 140. (0.00039) RY ( 3) C 7 s( 4.21%)p19.15( 80.57%)d 3.62( 15.22%) 0.0000 -0.0004 0.1929 0.0696 0.0081 0.1531 -0.0001 0.3233 -0.0025 -0.8232 -0.0719 0.1525 -0.2577 -0.2024 -0.1284 141. (0.00030) RY ( 4) C 7 s( 11.13%)p 0.45( 4.97%)d 7.53( 83.89%) 0.0000 0.0012 0.3244 0.0779 0.0091 0.0246 -0.0013 0.0715 0.0089 -0.2094 0.1171 -0.7893 0.4236 0.1509 -0.0089 142. (0.00022) RY ( 5) C 7 s( 62.11%)p 0.15( 9.55%)d 0.46( 28.34%) 0.0000 0.0043 0.7766 0.1338 0.0232 -0.0967 0.0057 -0.1054 0.0021 0.2728 -0.2889 0.1181 -0.0100 -0.4205 0.0957 143. (0.00008) RY ( 6) C 7 s( 27.58%)p 0.06( 1.60%)d 2.57( 70.82%) 144. (0.00004) RY ( 7) C 7 s( 91.76%)p 0.01( 0.64%)d 0.08( 7.59%) 145. (0.00002) RY ( 8) C 7 s( 0.98%)p 4.40( 4.30%)d96.84( 94.72%) 146. (0.00001) RY ( 9) C 7 s( 0.72%)p 8.76( 6.34%)d99.99( 92.94%) 147. (0.00000) RY (10) C 7 s( 1.30%)p 0.95( 1.23%)d75.14( 97.47%) 148. (0.00446) RY ( 1) C 8 s( 0.25%)p99.99( 92.18%)d30.83( 7.58%) 0.0000 0.0107 0.0481 0.0054 -0.0193 -0.5836 0.0268 0.7447 0.0060 0.1594 -0.2359 -0.1001 -0.0014 -0.0939 -0.0355 149. (0.00241) RY ( 2) C 8 s( 0.38%)p99.99( 97.56%)d 5.38( 2.06%) 0.0000 -0.0164 0.0390 0.0451 0.0203 -0.7606 0.0123 -0.5076 0.0099 -0.3724 0.0740 0.0022 0.0480 -0.1096 0.0287 150. (0.00075) RY ( 3) C 8 s( 0.02%)p99.99( 35.64%)d99.99( 64.34%) 0.0000 0.0001 0.0144 0.0053 0.0026 0.1212 0.0051 0.2120 -0.0130 -0.5445 0.3004 -0.5231 -0.2596 -0.0079 -0.4606 151. (0.00024) RY ( 4) C 8 s( 5.29%)p 9.61( 50.85%)d 8.29( 43.86%) 0.0000 0.0012 0.2263 0.0411 -0.0021 -0.1297 0.0055 -0.2511 -0.0125 0.6545 0.2473 -0.5698 0.1157 0.0956 -0.1741 152. (0.00021) RY ( 5) C 8 s( 83.37%)p 0.04( 3.74%)d 0.15( 12.89%) 0.0000 0.0059 0.8942 0.1846 -0.0200 0.1166 0.0012 0.0899 -0.0009 -0.1238 0.1249 0.1379 0.0589 -0.2643 0.1446 153. (0.00008) RY ( 6) C 8 s( 22.80%)p 0.07( 1.56%)d 3.32( 75.64%) 154. (0.00003) RY ( 7) C 8 s( 69.50%)p 0.04( 2.71%)d 0.40( 27.79%) 155. (0.00001) RY ( 8) C 8 s( 17.07%)p 0.30( 5.16%)d 4.56( 77.77%) 156. (0.00001) RY ( 9) C 8 s( 0.01%)p 1.00( 10.75%)d 8.30( 89.24%) 157. (0.00000) RY (10) C 8 s( 1.39%)p 0.03( 0.04%)d70.94( 98.57%) 158. (0.00080) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 159. (0.00078) RY ( 1) H 10 s(100.00%) -0.0022 1.0000 160. (0.00589) RY ( 1) C 11 s( 0.18%)p99.99( 96.12%)d20.34( 3.70%) 0.0000 -0.0003 0.0425 -0.0031 0.0015 -0.0857 0.0338 0.9562 0.0042 0.1961 0.0819 0.0246 0.1647 0.0314 0.0391 161. (0.00207) RY ( 2) C 11 s( 13.33%)p 5.44( 72.51%)d 1.06( 14.17%) 0.0000 0.0075 0.3642 -0.0232 -0.0012 0.8194 0.0000 0.0078 0.0022 0.2314 -0.0140 0.1145 -0.0067 -0.2620 0.2442 162. (0.00066) RY ( 3) C 11 s( 16.56%)p 3.82( 63.22%)d 1.22( 20.22%) 0.0000 -0.0161 0.4021 -0.0605 -0.0006 0.1472 0.0039 0.1337 0.0025 -0.7698 -0.1263 -0.3252 0.1768 0.2216 0.0140 163. (0.00043) RY ( 4) C 11 s( 61.82%)p 0.39( 24.02%)d 0.23( 14.16%) 0.0000 0.0050 0.7848 -0.0470 0.0201 -0.4632 -0.0068 -0.0822 0.0107 0.1353 -0.0756 0.3364 -0.1382 -0.0507 0.0332 164. (0.00022) RY ( 5) C 11 s( 2.59%)p 0.29( 0.75%)d37.25( 96.66%) 0.0000 0.0013 0.1431 -0.0739 0.0018 0.0590 -0.0116 0.0613 -0.0089 -0.0054 0.6776 -0.3161 -0.6051 0.0433 -0.1986 165. (0.00005) RY ( 6) C 11 s( 17.99%)p 0.42( 7.60%)d 4.14( 74.42%) 166. (0.00004) RY ( 7) C 11 s( 8.21%)p 3.15( 25.85%)d 8.03( 65.94%) 167. (0.00002) RY ( 8) C 11 s( 24.20%)p 0.12( 2.92%)d 3.01( 72.89%) 168. (0.00001) RY ( 9) C 11 s( 3.97%)p 1.23( 4.89%)d22.97( 91.14%) 169. (0.00000) RY (10) C 11 s( 51.17%)p 0.05( 2.39%)d 0.91( 46.44%) 170. (0.00304) RY ( 1) C 12 s( 8.55%)p 9.37( 80.11%)d 1.33( 11.34%) 0.0000 0.0046 0.2918 -0.0174 -0.0141 -0.4211 -0.0233 -0.6252 -0.0198 -0.4814 0.1077 0.0761 0.2739 -0.1191 0.0827 171. (0.00186) RY ( 2) C 12 s( 0.66%)p99.99( 92.51%)d10.28( 6.83%) 0.0000 -0.0070 0.0781 -0.0222 -0.0046 -0.6898 -0.0026 0.6290 0.0091 -0.2312 0.0154 -0.0690 -0.1883 -0.1548 0.0620 172. (0.00111) RY ( 3) C 12 s( 1.21%)p70.75( 85.87%)d10.65( 12.92%) 0.0000 0.0114 0.1095 0.0051 0.0023 0.4906 -0.0067 0.3306 -0.0005 -0.7132 -0.0465 0.2508 0.1199 -0.0710 -0.2116 173. (0.00044) RY ( 4) C 12 s( 3.57%)p 0.97( 3.46%)d26.03( 92.97%) 0.0000 -0.0022 0.1867 -0.0292 0.0097 -0.0414 0.0099 -0.0673 -0.0141 0.1671 -0.6202 0.6352 -0.2187 -0.2480 0.1795 174. (0.00031) RY ( 5) C 12 s( 0.94%)p 2.78( 2.61%)d99.99( 96.45%) 0.0000 0.0004 0.0816 0.0523 -0.0056 0.1566 -0.0018 0.0041 -0.0058 0.0385 0.7090 0.3557 -0.3546 -0.1960 0.4138 175. (0.00019) RY ( 6) C 12 s( 15.61%)p 0.07( 1.07%)d 5.34( 83.32%) 0.0000 0.0022 0.3378 -0.2049 0.0093 -0.0226 -0.0102 0.0543 0.0166 -0.0825 -0.0375 0.1016 -0.1394 0.8624 0.2413 176. (0.00014) RY ( 7) C 12 s( 55.58%)p 0.07( 3.80%)d 0.73( 40.62%) 0.0000 0.0017 0.6524 -0.3608 -0.0048 0.1202 0.0079 -0.0558 -0.0048 0.1427 0.0624 -0.2707 -0.3336 -0.2257 -0.4085 177. (0.00010) RY ( 8) C 12 s( 0.50%)p23.66( 11.77%)d99.99( 87.73%) 0.0000 0.0071 0.0458 0.0532 -0.0180 0.2380 0.0046 -0.0586 0.0139 -0.2390 -0.2994 -0.5562 -0.2278 -0.1783 0.6282 178. (0.00003) RY ( 9) C 12 s( 41.47%)p 0.41( 16.80%)d 1.01( 41.73%) 179. (0.00000) RY (10) C 12 s( 71.91%)p 0.03( 2.25%)d 0.36( 25.84%) 180. (0.00256) RY ( 1) C 13 s( 0.94%)p95.99( 90.44%)d 9.15( 8.62%) 0.0000 -0.0021 0.0970 0.0000 0.0066 0.1409 0.0169 0.8220 -0.0107 -0.4566 0.1907 -0.1138 0.1314 0.1397 0.0112 181. (0.00204) RY ( 2) C 13 s( 2.98%)p29.17( 86.93%)d 3.38( 10.09%) 0.0000 -0.0099 0.1723 -0.0055 -0.0051 -0.3288 0.0071 0.4520 0.0176 0.7460 0.1107 0.2664 0.1070 -0.0488 0.0619 182. (0.00033) RY ( 3) C 13 s( 69.09%)p 0.31( 21.44%)d 0.14( 9.47%) 0.0000 -0.0061 0.8250 -0.1008 0.0119 -0.3996 -0.0047 -0.1242 0.0004 -0.1978 -0.1811 -0.0937 -0.0865 0.1760 -0.1212 183. (0.00009) RY ( 4) C 13 s( 21.68%)p 3.49( 75.74%)d 0.12( 2.58%) 184. (0.00001) RY ( 5) C 13 s( 0.89%)p 6.48( 5.74%)d99.99( 93.37%) 185. (0.00001) RY ( 6) C 13 s( 1.65%)p 1.24( 2.06%)d58.22( 96.29%) 186. (0.00000) RY ( 7) C 13 s( 6.30%)p 1.10( 6.95%)d13.76( 86.75%) 187. (0.00000) RY ( 8) C 13 s( 6.76%)p 0.16( 1.06%)d13.64( 92.18%) 188. (0.00000) RY ( 9) C 13 s( 87.16%)p 0.05( 4.09%)d 0.10( 8.75%) 189. (0.00000) RY (10) C 13 s( 2.58%)p 2.26( 5.83%)d35.53( 91.59%) 190. (0.00066) RY ( 1) H 14 s(100.00%) -0.0004 1.0000 191. (0.00070) RY ( 1) H 15 s(100.00%) -0.0004 1.0000 192. (0.00096) RY ( 1) H 16 s(100.00%) -0.0012 1.0000 193. (0.00237) RY ( 1) C 17 s( 1.49%)p59.87( 89.00%)d 6.40( 9.52%) 0.0000 -0.0035 0.1219 0.0010 0.0188 0.9152 0.0032 0.0805 0.0003 0.2134 0.2145 -0.1449 0.0493 -0.1548 0.0421 194. (0.00193) RY ( 2) C 17 s( 4.44%)p19.39( 85.99%)d 2.16( 9.57%) 0.0000 -0.0098 0.2104 -0.0025 -0.0092 -0.2498 0.0065 0.1417 0.0178 0.8815 -0.0420 0.0864 0.2088 -0.1377 -0.1546 195. (0.00037) RY ( 3) C 17 s( 68.18%)p 0.31( 21.46%)d 0.15( 10.36%) 0.0000 -0.0053 0.8216 -0.0817 -0.0008 -0.0430 0.0076 -0.4590 -0.0092 -0.0439 -0.0387 -0.0330 -0.3013 0.0018 0.1009 196. (0.00010) RY ( 4) C 17 s( 20.25%)p 3.86( 78.20%)d 0.08( 1.55%) 0.0000 0.0175 0.4003 -0.2048 0.0023 -0.0585 -0.0188 0.8539 0.0037 -0.2217 -0.0173 0.0113 -0.1181 0.0295 -0.0158 197. (0.00002) RY ( 5) C 17 s( 2.89%)p 3.35( 9.69%)d30.23( 87.42%) 198. (0.00001) RY ( 6) C 17 s( 2.25%)p 0.59( 1.33%)d42.93( 96.42%) 199. (0.00001) RY ( 7) C 17 s( 1.92%)p 1.86( 3.57%)d49.28( 94.51%) 200. (0.00000) RY ( 8) C 17 s( 6.35%)p 0.49( 3.14%)d14.24( 90.50%) 201. (0.00000) RY ( 9) C 17 s( 68.00%)p 0.04( 2.90%)d 0.43( 29.10%) 202. (0.00000) RY (10) C 17 s( 24.28%)p 0.21( 4.99%)d 2.91( 70.74%) 203. (0.00067) RY ( 1) H 18 s(100.00%) -0.0005 1.0000 204. (0.00107) RY ( 1) H 19 s(100.00%) -0.0014 1.0000 205. (0.00082) RY ( 1) H 20 s(100.00%) -0.0005 1.0000 206. (0.00201) RY ( 1) H 21 s(100.00%) -0.0038 1.0000 207. (0.00121) RY ( 1) H 22 s(100.00%) -0.0020 1.0000 208. (0.00148) RY ( 1) H 23 s(100.00%) -0.0027 1.0000 209. (0.00083) RY ( 1) H 24 s(100.00%) -0.0022 1.0000 210. (0.00089) RY ( 1) H 25 s(100.00%) -0.0021 1.0000 211. (0.00127) RY ( 1) H 26 s(100.00%) -0.0030 1.0000 212. (0.00055) RY ( 1) H 27 s(100.00%) -0.0008 1.0000 213. (0.00051) RY ( 1) H 28 s(100.00%) -0.0006 1.0000 214. (0.00055) RY ( 1) H 29 s(100.00%) -0.0008 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 =============================================================================== 13. BD ( 1) C 1- C 2 83.7 134.9 84.1 135.8 1.0 97.0 313.2 1.8 14. BD ( 1) C 1- H 27 27.2 337.0 26.4 335.3 1.1 -- -- -- 16. BD ( 1) C 1- H 29 124.3 26.2 125.3 26.7 1.1 -- -- -- 17. BD ( 1) C 2- C 3 103.4 182.4 104.0 184.1 1.7 -- -- -- 18. BD ( 2) C 2- C 3 103.4 182.4 156.9 62.1 88.9 23.3 240.6 89.5 20. BD ( 1) C 3- C 4 79.8 125.3 79.4 124.2 1.1 -- -- -- 21. BD ( 1) C 3- C 8 113.7 241.6 113.6 243.5 1.8 -- -- -- 22. BD ( 1) C 4- C 5 102.7 180.3 102.0 178.9 1.5 76.7 1.5 1.4 23. BD ( 2) C 4- C 5 102.7 180.3 24.2 238.3 89.4 23.6 241.0 89.4 28. BD ( 1) C 6- C 11 101.6 179.9 103.3 179.8 1.6 -- -- -- 29. BD ( 1) C 7- C 8 77.6 359.5 77.8 358.3 1.2 102.7 180.7 1.2 30. BD ( 2) C 7- C 8 77.6 359.5 23.2 240.2 89.4 156.5 62.1 89.0 33. BD ( 1) C 11- C 12 36.1 194.3 34.1 194.8 2.0 -- -- -- 37. BD ( 1) C 12- C 17 66.1 279.0 -- -- -- 113.6 97.9 1.0 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 13. BD ( 1) C 1- C 2 50. BD*( 1) C 2- C 3 0.97 1.15 0.030 13. BD ( 1) C 1- C 2 53. BD*( 1) C 3- C 4 2.59 1.09 0.047 13. BD ( 1) C 1- C 2 98. RY ( 1) C 3 1.02 1.83 0.039 13. BD ( 1) C 1- C 2 99. RY ( 2) C 3 1.40 1.86 0.046 14. BD ( 1) C 1- H 27 50. BD*( 1) C 2- C 3 1.87 1.04 0.039 14. BD ( 1) C 1- H 27 51. BD*( 2) C 2- C 3 6.54 0.48 0.050 14. BD ( 1) C 1- H 27 89. RY ( 2) C 2 0.76 1.61 0.031 15. BD ( 1) C 1- H 28 52. BD*( 1) C 2- H 26 2.74 0.94 0.045 15. BD ( 1) C 1- H 28 90. RY ( 3) C 2 0.69 1.42 0.028 16. BD ( 1) C 1- H 29 50. BD*( 1) C 2- C 3 1.86 1.04 0.039 16. BD ( 1) C 1- H 29 51. BD*( 2) C 2- C 3 6.58 0.48 0.050 16. BD ( 1) C 1- H 29 89. RY ( 2) C 2 0.77 1.61 0.031 17. BD ( 1) C 2- C 3 46. BD*( 1) C 1- C 2 0.73 1.07 0.025 17. BD ( 1) C 2- C 3 52. BD*( 1) C 2- H 26 0.50 1.09 0.021 17. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 1.94 1.14 0.042 17. BD ( 1) C 2- C 3 54. BD*( 1) C 3- C 8 2.31 1.14 0.046 17. BD ( 1) C 2- C 3 55. BD*( 1) C 4- C 5 1.07 1.24 0.033 17. BD ( 1) C 2- C 3 62. BD*( 1) C 7- C 8 0.98 1.24 0.031 17. BD ( 1) C 2- C 3 78. RY ( 1) C 1 1.20 1.41 0.037 17. BD ( 1) C 2- C 3 108. RY ( 1) C 4 1.44 1.89 0.047 17. BD ( 1) C 2- C 3 148. RY ( 1) C 8 1.00 1.90 0.039 18. BD ( 2) C 2- C 3 47. BD*( 1) C 1- H 27 1.78 0.72 0.032 18. BD ( 2) C 2- C 3 49. BD*( 1) C 1- H 29 1.80 0.72 0.032 18. BD ( 2) C 2- C 3 51. BD*( 2) C 2- C 3 8.18 0.28 0.043 18. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 24.78 0.31 0.078 18. BD ( 2) C 2- C 3 63. BD*( 2) C 7- C 8 23.24 0.31 0.075 18. BD ( 2) C 2- C 3 80. RY ( 3) C 1 0.53 1.60 0.026 18. BD ( 2) C 2- C 3 101. RY ( 4) C 3 0.72 1.55 0.030 18. BD ( 2) C 2- C 3 110. RY ( 3) C 4 1.34 1.85 0.044 18. BD ( 2) C 2- C 3 150. RY ( 3) C 8 1.48 1.73 0.045 19. BD ( 1) C 2- H 26 48. BD*( 1) C 1- H 28 2.48 0.98 0.044 19. BD ( 1) C 2- H 26 53. BD*( 1) C 3- C 4 0.59 1.02 0.022 19. BD ( 1) C 2- H 26 54. BD*( 1) C 3- C 8 5.43 1.02 0.066 19. BD ( 1) C 2- H 26 78. RY ( 1) C 1 0.87 1.29 0.030 19. BD ( 1) C 2- H 26 98. RY ( 1) C 3 1.26 1.76 0.042 20. BD ( 1) C 3- C 4 46. BD*( 1) C 1- C 2 2.49 1.02 0.045 20. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 1.94 1.16 0.042 20. BD ( 1) C 3- C 4 54. BD*( 1) C 3- C 8 1.57 1.10 0.037 20. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 1.22 1.20 0.034 20. BD ( 1) C 3- C 4 57. BD*( 1) C 4- H 25 0.56 1.07 0.022 20. BD ( 1) C 3- C 4 59. BD*( 1) C 5- H 24 2.03 1.08 0.042 20. BD ( 1) C 3- C 4 65. BD*( 1) C 8- H 9 1.51 1.07 0.036 20. BD ( 1) C 3- C 4 88. RY ( 1) C 2 1.76 1.75 0.050 20. BD ( 1) C 3- C 4 118. RY ( 1) C 5 1.07 1.86 0.040 20. BD ( 1) C 3- C 4 119. RY ( 2) C 5 1.12 1.39 0.035 20. BD ( 1) C 3- C 4 148. RY ( 1) C 8 0.57 1.85 0.029 21. BD ( 1) C 3- C 8 50. BD*( 1) C 2- C 3 2.12 1.16 0.044 21. BD ( 1) C 3- C 8 52. BD*( 1) C 2- H 26 1.25 1.05 0.032 21. BD ( 1) C 3- C 8 53. BD*( 1) C 3- C 4 1.58 1.09 0.037 21. BD ( 1) C 3- C 8 57. BD*( 1) C 4- H 25 1.37 1.07 0.034 21. BD ( 1) C 3- C 8 62. BD*( 1) C 7- C 8 1.30 1.20 0.035 21. BD ( 1) C 3- C 8 64. BD*( 1) C 7- H 10 1.98 1.08 0.041 21. BD ( 1) C 3- C 8 65. BD*( 1) C 8- H 9 0.63 1.07 0.023 21. BD ( 1) C 3- C 8 88. RY ( 1) C 2 1.29 1.75 0.042 21. BD ( 1) C 3- C 8 108. RY ( 1) C 4 0.59 1.85 0.029 21. BD ( 1) C 3- C 8 138. RY ( 1) C 7 1.15 1.86 0.041 21. BD ( 1) C 3- C 8 139. RY ( 2) C 7 1.05 1.39 0.034 22. BD ( 1) C 4- C 5 50. BD*( 1) C 2- C 3 2.08 1.18 0.044 22. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 1.32 1.11 0.034 22. BD ( 1) C 4- C 5 57. BD*( 1) C 4- H 25 1.19 1.09 0.032 22. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 1.64 1.15 0.039 22. BD ( 1) C 4- C 5 59. BD*( 1) C 5- H 24 1.31 1.10 0.034 22. BD ( 1) C 4- C 5 61. BD*( 1) C 6- C 11 2.08 1.06 0.042 22. BD ( 1) C 4- C 5 99. RY ( 2) C 3 2.05 1.89 0.056 22. BD ( 1) C 4- C 5 128. RY ( 1) C 6 1.40 1.93 0.046 22. BD ( 1) C 4- C 5 129. RY ( 2) C 6 1.04 1.70 0.038 23. BD ( 2) C 4- C 5 45. LV ( 1) C 6 71.46 0.16 0.095 23. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 12.12 0.27 0.051 23. BD ( 2) C 4- C 5 56. BD*( 2) C 4- C 5 0.96 0.30 0.015 23. BD ( 2) C 4- C 5 101. RY ( 4) C 3 0.69 1.54 0.029 23. BD ( 2) C 4- C 5 120. RY ( 3) C 5 0.51 1.05 0.021 24. BD ( 1) C 4- H 25 54. BD*( 1) C 3- C 8 3.48 1.01 0.053 24. BD ( 1) C 4- H 25 55. BD*( 1) C 4- C 5 0.68 1.10 0.024 24. BD ( 1) C 4- H 25 58. BD*( 1) C 5- C 6 3.56 1.04 0.054 24. BD ( 1) C 4- H 25 99. RY ( 2) C 3 0.65 1.78 0.030 24. BD ( 1) C 4- H 25 118. RY ( 1) C 5 0.98 1.77 0.037 25. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 1.57 1.20 0.039 25. BD ( 1) C 5- C 6 57. BD*( 1) C 4- H 25 1.91 1.07 0.040 25. BD ( 1) C 5- C 6 59. BD*( 1) C 5- H 24 0.93 1.08 0.028 25. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 1.23 1.13 0.033 25. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 11 1.12 1.04 0.030 25. BD ( 1) C 5- C 6 64. BD*( 1) C 7- H 10 1.62 1.08 0.037 25. BD ( 1) C 5- C 6 68. BD*( 1) C 11- H 23 0.65 1.07 0.024 25. BD ( 1) C 5- C 6 108. RY ( 1) C 4 0.78 1.84 0.034 25. BD ( 1) C 5- C 6 109. RY ( 2) C 4 1.43 1.40 0.040 25. BD ( 1) C 5- C 6 138. RY ( 1) C 7 0.67 1.86 0.031 25. BD ( 1) C 5- C 6 160. RY ( 1) C 11 1.35 1.72 0.043 26. BD ( 1) C 5- H 24 53. BD*( 1) C 3- C 4 3.60 0.98 0.053 26. BD ( 1) C 5- H 24 55. BD*( 1) C 4- C 5 0.71 1.09 0.025 26. BD ( 1) C 5- H 24 58. BD*( 1) C 5- C 6 0.54 1.02 0.021 26. BD ( 1) C 5- H 24 60. BD*( 1) C 6- C 7 3.38 1.02 0.052 26. BD ( 1) C 5- H 24 108. RY ( 1) C 4 0.83 1.74 0.034 26. BD ( 1) C 5- H 24 128. RY ( 1) C 6 1.17 1.80 0.041 27. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 1.26 1.13 0.034 27. BD ( 1) C 6- C 7 59. BD*( 1) C 5- H 24 1.67 1.08 0.038 27. BD ( 1) C 6- C 7 61. BD*( 1) C 6- C 11 1.10 1.04 0.030 27. BD ( 1) C 6- C 7 62. BD*( 1) C 7- C 8 1.55 1.20 0.038 27. BD ( 1) C 6- C 7 64. BD*( 1) C 7- H 10 0.92 1.08 0.028 27. BD ( 1) C 6- C 7 65. BD*( 1) C 8- H 9 1.85 1.07 0.040 27. BD ( 1) C 6- C 7 118. RY ( 1) C 5 0.67 1.86 0.032 27. BD ( 1) C 6- C 7 148. RY ( 1) C 8 0.97 1.86 0.038 27. BD ( 1) C 6- C 7 149. RY ( 2) C 8 1.22 1.39 0.037 27. BD ( 1) C 6- C 7 160. RY ( 1) C 11 1.26 1.72 0.042 28. BD ( 1) C 6- C 11 55. BD*( 1) C 4- C 5 1.86 1.14 0.041 28. BD ( 1) C 6- C 11 58. BD*( 1) C 5- C 6 1.21 1.08 0.032 28. BD ( 1) C 6- C 11 60. BD*( 1) C 6- C 7 1.21 1.08 0.032 28. BD ( 1) C 6- C 11 62. BD*( 1) C 7- C 8 1.83 1.14 0.041 28. BD ( 1) C 6- C 11 66. BD*( 1) C 11- C 12 0.61 0.92 0.021 28. BD ( 1) C 6- C 11 69. BD*( 1) C 12- C 13 1.11 0.98 0.029 28. BD ( 1) C 6- C 11 118. RY ( 1) C 5 1.18 1.81 0.041 28. BD ( 1) C 6- C 11 138. RY ( 1) C 7 1.15 1.81 0.041 28. BD ( 1) C 6- C 11 170. RY ( 1) C 12 0.65 1.74 0.030 28. BD ( 1) C 6- C 11 171. RY ( 2) C 12 0.69 1.50 0.029 29. BD ( 1) C 7- C 8 50. BD*( 1) C 2- C 3 2.36 1.18 0.047 29. BD ( 1) C 7- C 8 54. BD*( 1) C 3- C 8 1.42 1.12 0.036 29. BD ( 1) C 7- C 8 60. BD*( 1) C 6- C 7 1.60 1.15 0.038 29. BD ( 1) C 7- C 8 61. BD*( 1) C 6- C 11 2.09 1.06 0.042 29. BD ( 1) C 7- C 8 64. BD*( 1) C 7- H 10 1.27 1.10 0.033 29. BD ( 1) C 7- C 8 65. BD*( 1) C 8- H 9 1.24 1.09 0.033 29. BD ( 1) C 7- C 8 98. RY ( 1) C 3 2.16 1.86 0.056 29. BD ( 1) C 7- C 8 128. RY ( 1) C 6 1.39 1.93 0.046 29. BD ( 1) C 7- C 8 129. RY ( 2) C 6 1.03 1.70 0.037 30. BD ( 2) C 7- C 8 45. LV ( 1) C 6 69.31 0.16 0.093 30. BD ( 2) C 7- C 8 51. BD*( 2) C 2- C 3 13.42 0.27 0.054 30. BD ( 2) C 7- C 8 63. BD*( 2) C 7- C 8 0.78 0.30 0.014 30. BD ( 2) C 7- C 8 101. RY ( 4) C 3 0.62 1.54 0.028 30. BD ( 2) C 7- C 8 131. RY ( 4) C 6 0.57 2.17 0.031 30. BD ( 2) C 7- C 8 140. RY ( 3) C 7 0.53 1.11 0.022 31. BD ( 1) C 7- H 10 54. BD*( 1) C 3- C 8 3.66 0.99 0.054 31. BD ( 1) C 7- H 10 58. BD*( 1) C 5- C 6 3.38 1.02 0.052 31. BD ( 1) C 7- H 10 60. BD*( 1) C 6- C 7 0.52 1.02 0.021 31. BD ( 1) C 7- H 10 62. BD*( 1) C 7- C 8 0.72 1.09 0.025 31. BD ( 1) C 7- H 10 128. RY ( 1) C 6 1.18 1.80 0.041 31. BD ( 1) C 7- H 10 148. RY ( 1) C 8 0.89 1.75 0.035 32. BD ( 1) C 8- H 9 53. BD*( 1) C 3- C 4 3.44 1.00 0.052 32. BD ( 1) C 8- H 9 60. BD*( 1) C 6- C 7 3.67 1.04 0.055 32. BD ( 1) C 8- H 9 62. BD*( 1) C 7- C 8 0.66 1.10 0.024 32. BD ( 1) C 8- H 9 98. RY ( 1) C 3 0.77 1.74 0.033 32. BD ( 1) C 8- H 9 138. RY ( 1) C 7 1.04 1.77 0.038 33. BD ( 1) C 11- C 12 45. LV ( 1) C 6 11.33 0.36 0.057 33. BD ( 1) C 11- C 12 60. BD*( 1) C 6- C 7 0.61 1.00 0.022 33. BD ( 1) C 11- C 12 61. BD*( 1) C 6- C 11 0.57 0.91 0.020 33. BD ( 1) C 11- C 12 67. BD*( 1) C 11- H 22 0.53 0.94 0.020 33. BD ( 1) C 11- C 12 68. BD*( 1) C 11- H 23 0.52 0.94 0.020 33. BD ( 1) C 11- C 12 72. BD*( 1) C 13- H 14 1.37 0.99 0.033 33. BD ( 1) C 11- C 12 75. BD*( 1) C 17- H 18 1.41 0.98 0.033 33. BD ( 1) C 11- C 12 130. RY ( 3) C 6 1.14 1.45 0.036 33. BD ( 1) C 11- C 12 181. RY ( 2) C 13 0.76 1.43 0.029 33. BD ( 1) C 11- C 12 194. RY ( 2) C 17 0.87 1.42 0.031 34. BD ( 1) C 11- H 22 45. LV ( 1) C 6 6.36 0.33 0.041 34. BD ( 1) C 11- H 22 60. BD*( 1) C 6- C 7 2.78 0.97 0.046 34. BD ( 1) C 11- H 22 70. BD*( 1) C 12- C 17 2.70 0.87 0.043 35. BD ( 1) C 11- H 23 45. LV ( 1) C 6 1.67 0.33 0.021 35. BD ( 1) C 11- H 23 58. BD*( 1) C 5- C 6 3.54 0.98 0.053 35. BD ( 1) C 11- H 23 71. BD*( 1) C 12- H 21 1.97 0.94 0.038 35. BD ( 1) C 11- H 23 129. RY ( 2) C 6 0.59 1.52 0.027 36. BD ( 1) C 12- C 13 45. LV ( 1) C 6 0.57 0.35 0.013 36. BD ( 1) C 12- C 13 61. BD*( 1) C 6- C 11 2.20 0.91 0.040 36. BD ( 1) C 12- C 13 70. BD*( 1) C 12- C 17 0.53 0.89 0.019 36. BD ( 1) C 12- C 13 71. BD*( 1) C 12- H 21 0.51 0.96 0.020 36. BD ( 1) C 12- C 13 77. BD*( 1) C 17- H 20 1.67 0.96 0.036 36. BD ( 1) C 12- C 13 161. RY ( 2) C 11 1.30 1.51 0.040 36. BD ( 1) C 12- C 13 193. RY ( 1) C 17 1.21 1.42 0.037 37. BD ( 1) C 12- C 17 67. BD*( 1) C 11- H 22 1.25 0.94 0.031 37. BD ( 1) C 12- C 17 69. BD*( 1) C 12- C 13 0.53 0.90 0.020 37. BD ( 1) C 12- C 17 73. BD*( 1) C 13- H 15 1.46 0.98 0.034 37. BD ( 1) C 12- C 17 160. RY ( 1) C 11 1.19 1.60 0.039 37. BD ( 1) C 12- C 17 180. RY ( 1) C 13 1.13 1.41 0.036 38. BD ( 1) C 12- H 21 68. BD*( 1) C 11- H 23 2.33 0.90 0.041 38. BD ( 1) C 12- H 21 74. BD*( 1) C 13- H 16 2.49 0.93 0.043 38. BD ( 1) C 12- H 21 76. BD*( 1) C 17- H 19 2.57 0.92 0.043 38. BD ( 1) C 12- H 21 181. RY ( 2) C 13 0.51 1.38 0.024 39. BD ( 1) C 13- H 14 66. BD*( 1) C 11- C 12 3.19 0.78 0.044 40. BD ( 1) C 13- H 15 70. BD*( 1) C 12- C 17 2.90 0.84 0.044 41. BD ( 1) C 13- H 16 71. BD*( 1) C 12- H 21 2.46 0.91 0.042 42. BD ( 1) C 17- H 18 66. BD*( 1) C 11- C 12 3.62 0.78 0.048 43. BD ( 1) C 17- H 19 71. BD*( 1) C 12- H 21 2.48 0.91 0.042 44. BD ( 1) C 17- H 20 69. BD*( 1) C 12- C 13 2.72 0.85 0.043 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C12H17) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.35446 2. CR ( 1) C 2 2.00000 -10.42457 3. CR ( 1) C 3 2.00000 -10.38548 4. CR ( 1) C 4 2.00000 -10.38270 5. CR ( 1) C 5 2.00000 -10.36064 6. CR ( 1) C 6 2.00000 -10.39333 7. CR ( 1) C 7 2.00000 -10.36183 8. CR ( 1) C 8 2.00000 -10.38218 9. CR ( 1) C 11 1.99999 -10.32721 10. CR ( 1) C 12 1.99999 -10.31964 11. CR ( 1) C 13 1.99999 -10.27841 12. CR ( 1) C 17 1.99999 -10.28466 13. BD ( 1) C 1- C 2 1.99053 -0.74426 53(v),99(v),98(v),50(g) 14. BD ( 1) C 1- H 27 1.94631 -0.62964 51(v),50(v),89(v) 15. BD ( 1) C 1- H 28 1.98959 -0.64015 52(v),90(v) 16. BD ( 1) C 1- H 29 1.94610 -0.62959 51(v),50(v),89(v) 17. BD ( 1) C 2- C 3 1.98360 -0.79778 54(g),53(g),108(v),78(v) 55(v),148(v),62(v),46(g) 52(g) 18. BD ( 2) C 2- C 3 1.58018 -0.43140 56(v),63(v),51(g),49(v) 47(v),150(v),110(v),101(g) 80(v) 19. BD ( 1) C 2- H 26 1.98035 -0.67476 54(v),48(v),98(v),78(v) 53(v) 20. BD ( 1) C 3- C 4 1.97546 -0.74929 46(v),59(v),50(g),88(v) 54(g),65(v),55(g),119(v) 118(v),148(v),57(g) 21. BD ( 1) C 3- C 8 1.97615 -0.75209 50(g),64(v),53(g),57(v) 62(g),88(v),52(v),138(v) 139(v),65(g),108(v) 22. BD ( 1) C 4- C 5 1.98263 -0.77068 61(v),50(v),99(v),58(g) 128(v),53(g),59(g),57(g) 129(v) 23. BD ( 2) C 4- C 5 1.67764 -0.42129 45(v),51(v),56(g),101(v) 120(g) 24. BD ( 1) C 4- H 25 1.98216 -0.65822 58(v),54(v),118(v),55(g) 99(v) 25. BD ( 1) C 5- C 6 1.97791 -0.75078 57(v),64(v),55(g),109(v) 160(v),60(g),61(g),59(g) 108(v),138(v),68(v) 26. BD ( 1) C 5- H 24 1.98086 -0.64225 53(v),60(v),128(v),108(v) 55(g),58(g) 27. BD ( 1) C 6- C 7 1.97850 -0.75112 65(v),59(v),62(g),160(v) 58(g),149(v),61(g),148(v) 64(g),118(v) 28. BD ( 1) C 6- C 11 1.97993 -0.69880 55(v),62(v),58(g),60(g) 118(v),138(v),69(v),171(v) 170(v),66(g) 29. BD ( 1) C 7- C 8 1.98238 -0.77044 50(v),98(v),61(v),60(g) 54(g),128(v),64(g),65(g) 129(v) 30. BD ( 2) C 7- C 8 1.68401 -0.42181 45(v),51(v),63(g),101(v) 131(v),140(g) 31. BD ( 1) C 7- H 10 1.98117 -0.64205 54(v),58(v),128(v),148(v) 62(g),60(g) 32. BD ( 1) C 8- H 9 1.98148 -0.65946 60(v),53(v),138(v),98(v) 62(g) 33. BD ( 1) C 11- C 12 1.93641 -0.61973 45(v),75(v),72(v),130(v) 194(v),181(v),60(v),61(g) 67(g),68(g) 34. BD ( 1) C 11- H 22 1.96442 -0.59630 45(v),60(v),70(v) 35. BD ( 1) C 11- H 23 1.97808 -0.59819 58(v),71(v),45(v),129(v) 36. BD ( 1) C 12- C 13 1.97847 -0.61852 61(v),77(v),161(v),193(v) 45(r),70(g),71(g) 37. BD ( 1) C 12- C 17 1.98437 -0.62397 73(v),67(v),160(v),180(v) 69(g) 38. BD ( 1) C 12- H 21 1.97290 -0.57426 76(v),74(v),68(v),181(v) 39. BD ( 1) C 13- H 14 1.98442 -0.55955 66(v) 40. BD ( 1) C 13- H 15 1.98983 -0.56294 70(v) 41. BD ( 1) C 13- H 16 1.99030 -0.56177 71(v) 42. BD ( 1) C 17- H 18 1.98626 -0.56508 66(v) 43. BD ( 1) C 17- H 19 1.99018 -0.56862 71(v) 44. BD ( 1) C 17- H 20 1.98969 -0.57338 69(v) ------ non-Lewis ---------------------------------- 45. LV ( 1) C 6 0.77036 -0.26402 46. BD*( 1) C 1- C 2 0.00638 0.27392 47. BD*( 1) C 1- H 27 0.00605 0.28623 48. BD*( 1) C 1- H 28 0.00716 0.30943 49. BD*( 1) C 1- H 29 0.00606 0.28630 50. BD*( 1) C 2- C 3 0.01930 0.41021 51. BD*( 2) C 2- C 3 0.11529 -0.14943 52. BD*( 1) C 2- H 26 0.01245 0.29510 53. BD*( 1) C 3- C 4 0.02279 0.34260 54. BD*( 1) C 3- C 8 0.02652 0.34681 55. BD*( 1) C 4- C 5 0.01053 0.44618 56. BD*( 2) C 4- C 5 0.16920 -0.12525 57. BD*( 1) C 4- H 25 0.01109 0.31678 58. BD*( 1) C 5- C 6 0.02233 0.38051 59. BD*( 1) C 5- H 24 0.01263 0.32950 60. BD*( 1) C 6- C 7 0.02209 0.37834 61. BD*( 1) C 6- C 11 0.01750 0.29325 62. BD*( 1) C 7- C 8 0.01053 0.44539 63. BD*( 2) C 7- C 8 0.16368 -0.12504 64. BD*( 1) C 7- H 10 0.01259 0.33088 65. BD*( 1) C 8- H 9 0.01186 0.32139 66. BD*( 1) C 11- C 12 0.02630 0.21989 67. BD*( 1) C 11- H 22 0.01058 0.32082 68. BD*( 1) C 11- H 23 0.01234 0.32277 69. BD*( 1) C 12- C 13 0.01160 0.27698 70. BD*( 1) C 12- C 17 0.01396 0.27316 71. BD*( 1) C 12- H 21 0.01928 0.34461 72. BD*( 1) C 13- H 14 0.00478 0.36603 73. BD*( 1) C 13- H 15 0.00518 0.36071 74. BD*( 1) C 13- H 16 0.00752 0.35518 75. BD*( 1) C 17- H 18 0.00524 0.36169 76. BD*( 1) C 17- H 19 0.00786 0.34570 77. BD*( 1) C 17- H 20 0.00595 0.34648 78. RY ( 1) C 1 0.00278 0.61510 79. RY ( 2) C 1 0.00049 0.52494 80. RY ( 3) C 1 0.00043 1.17000 81. RY ( 4) C 1 0.00004 2.47599 82. RY ( 5) C 1 0.00002 1.15685 83. RY ( 6) C 1 0.00001 1.27383 84. RY ( 7) C 1 0.00000 2.21011 85. RY ( 8) C 1 0.00000 2.37189 86. RY ( 9) C 1 0.00000 1.73591 87. RY (10) C 1 0.00000 2.39814 88. RY ( 1) C 2 0.00485 0.99743 89. RY ( 2) C 2 0.00144 0.97660 90. RY ( 3) C 2 0.00116 0.78158 91. RY ( 4) C 2 0.00032 1.40777 92. RY ( 5) C 2 0.00017 1.19020 93. RY ( 6) C 2 0.00009 2.47073 94. RY ( 7) C 2 0.00002 2.00874 95. RY ( 8) C 2 0.00001 1.56930 96. RY ( 9) C 2 0.00000 2.71987 97. RY (10) C 2 0.00000 2.13277 98. RY ( 1) C 3 0.00519 1.08516 99. RY ( 2) C 3 0.00441 1.11909 100. RY ( 3) C 3 0.00059 1.72156 101. RY ( 4) C 3 0.00046 1.11941 102. RY ( 5) C 3 0.00022 1.26892 103. RY ( 6) C 3 0.00015 2.48288 104. RY ( 7) C 3 0.00012 1.15288 105. RY ( 8) C 3 0.00009 2.51293 106. RY ( 9) C 3 0.00002 2.94561 107. RY (10) C 3 0.00000 2.14445 108. RY ( 1) C 4 0.00485 1.09303 109. RY ( 2) C 4 0.00247 0.64795 110. RY ( 3) C 4 0.00076 1.41741 111. RY ( 4) C 4 0.00025 0.93573 112. RY ( 5) C 4 0.00023 1.02377 113. RY ( 6) C 4 0.00008 2.27537 114. RY ( 7) C 4 0.00003 3.42791 115. RY ( 8) C 4 0.00001 2.36482 116. RY ( 9) C 4 0.00000 1.57057 117. RY (10) C 4 0.00000 2.12167 118. RY ( 1) C 5 0.00500 1.11133 119. RY ( 2) C 5 0.00241 0.63979 120. RY ( 3) C 5 0.00045 0.62641 121. RY ( 4) C 5 0.00029 1.63751 122. RY ( 5) C 5 0.00023 1.14759 123. RY ( 6) C 5 0.00007 2.23909 124. RY ( 7) C 5 0.00004 3.72275 125. RY ( 8) C 5 0.00002 1.66357 126. RY ( 9) C 5 0.00001 2.01863 127. RY (10) C 5 0.00000 2.16377 128. RY ( 1) C 6 0.00505 1.15619 129. RY ( 2) C 6 0.00301 0.92639 130. RY ( 3) C 6 0.00194 0.83148 131. RY ( 4) C 6 0.00057 1.75156 132. RY ( 5) C 6 0.00047 1.28801 133. RY ( 6) C 6 0.00034 2.17104 134. RY ( 7) C 6 0.00010 1.86908 135. RY ( 8) C 6 0.00006 2.73554 136. RY ( 9) C 6 0.00002 2.83682 137. RY (10) C 6 0.00001 2.15607 138. RY ( 1) C 7 0.00510 1.10964 139. RY ( 2) C 7 0.00233 0.63429 140. RY ( 3) C 7 0.00039 0.68560 141. RY ( 4) C 7 0.00030 1.63379 142. RY ( 5) C 7 0.00022 1.18406 143. RY ( 6) C 7 0.00008 2.03305 144. RY ( 7) C 7 0.00004 3.86128 145. RY ( 8) C 7 0.00002 1.71836 146. RY ( 9) C 7 0.00001 2.00628 147. RY (10) C 7 0.00000 2.11983 148. RY ( 1) C 8 0.00446 1.10517 149. RY ( 2) C 8 0.00241 0.64151 150. RY ( 3) C 8 0.00075 1.29632 151. RY ( 4) C 8 0.00024 1.01220 152. RY ( 5) C 8 0.00021 1.02417 153. RY ( 6) C 8 0.00008 2.30745 154. RY ( 7) C 8 0.00003 3.37603 155. RY ( 8) C 8 0.00001 2.43212 156. RY ( 9) C 8 0.00001 1.53975 157. RY (10) C 8 0.00000 2.16835 158. RY ( 1) H 9 0.00080 0.47505 159. RY ( 1) H 10 0.00078 0.45056 160. RY ( 1) C 11 0.00589 0.97298 161. RY ( 2) C 11 0.00207 0.89607 162. RY ( 3) C 11 0.00066 1.02099 163. RY ( 4) C 11 0.00043 1.26738 164. RY ( 5) C 11 0.00022 1.86729 165. RY ( 6) C 11 0.00005 2.28945 166. RY ( 7) C 11 0.00004 1.63683 167. RY ( 8) C 11 0.00002 2.35349 168. RY ( 9) C 11 0.00001 2.01948 169. RY (10) C 11 0.00000 3.05943 170. RY ( 1) C 12 0.00304 1.04090 171. RY ( 2) C 12 0.00186 0.79664 172. RY ( 3) C 12 0.00111 0.83843 173. RY ( 4) C 12 0.00044 1.89269 174. RY ( 5) C 12 0.00031 1.81446 175. RY ( 6) C 12 0.00019 2.15691 176. RY ( 7) C 12 0.00014 2.23861 177. RY ( 8) C 12 0.00010 1.82688 178. RY ( 9) C 12 0.00003 1.65254 179. RY (10) C 12 0.00000 3.42113 180. RY ( 1) C 13 0.00256 0.78556 181. RY ( 2) C 13 0.00204 0.80646 182. RY ( 3) C 13 0.00033 1.27796 183. RY ( 4) C 13 0.00009 0.90549 184. RY ( 5) C 13 0.00001 1.70342 185. RY ( 6) C 13 0.00001 1.73642 186. RY ( 7) C 13 0.00000 1.87613 187. RY ( 8) C 13 0.00000 2.13489 188. RY ( 9) C 13 0.00000 3.55796 189. RY (10) C 13 0.00000 1.99953 190. RY ( 1) H 14 0.00066 0.57357 191. RY ( 1) H 15 0.00070 0.57615 192. RY ( 1) H 16 0.00096 0.58224 193. RY ( 1) C 17 0.00237 0.79708 194. RY ( 2) C 17 0.00193 0.79820 195. RY ( 3) C 17 0.00037 1.25488 196. RY ( 4) C 17 0.00010 0.79468 197. RY ( 5) C 17 0.00002 1.73233 198. RY ( 6) C 17 0.00001 1.85625 199. RY ( 7) C 17 0.00001 1.79409 200. RY ( 8) C 17 0.00000 1.92751 201. RY ( 9) C 17 0.00000 3.27617 202. RY (10) C 17 0.00000 2.45129 203. RY ( 1) H 18 0.00067 0.56899 204. RY ( 1) H 19 0.00107 0.57611 205. RY ( 1) H 20 0.00082 0.60665 206. RY ( 1) H 21 0.00201 0.56957 207. RY ( 1) H 22 0.00121 0.56122 208. RY ( 1) H 23 0.00148 0.56061 209. RY ( 1) H 24 0.00083 0.44934 210. RY ( 1) H 25 0.00089 0.43256 211. RY ( 1) H 26 0.00127 0.44843 212. RY ( 1) H 27 0.00055 0.50948 213. RY ( 1) H 28 0.00051 0.56192 214. RY ( 1) H 29 0.00055 0.50958 ------------------------------- Total Lewis 86.30223 ( 98.0707%) Valence non-Lewis 1.58698 ( 1.8034%) Rydberg non-Lewis 0.11079 ( 0.1259%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 2 26 S 3 4 S 3 8 D 4 5 S 4 25 S 5 6 S 5 24 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 22 S 11 23 S 12 13 S 12 17 S 12 21 S 13 14 S 13 15 S 13 16 S 17 18 S 17 19 S 17 20 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5521601 words of 99849517 available 282 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 282 bonding pattern(s); 16 were retained Delocalization list threshold set to 1.27 kcal/mol for reference 1 Delocalization list threshold set to 1.37 kcal/mol for reference 2 Delocalization list threshold set to 1.22 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.22 kcal/mol for reference 5 Delocalization list threshold set to 15.03 kcal/mol for reference 6 Delocalization list threshold set to 41.81 kcal/mol for reference 7 Delocalization list threshold set to 41.81 kcal/mol for reference 8 Delocalization list threshold set to 41.81 kcal/mol for reference 9 Delocalization list threshold set to 44.84 kcal/mol for reference 10 Delocalization list threshold set to 34.65 kcal/mol for reference 11 Delocalization list threshold set to 44.84 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 32.44 kcal/mol for reference 14 Delocalization list threshold set to 48.72 kcal/mol for reference 15 Delocalization list threshold set to 48.72 kcal/mol for reference 16 Reference 1: rho*=2.08180, f(w)=0.97082 converged after 116 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=2.06566, f(w)=0.97119 converged after 122 iterations low weight, neglected in multi-reference treatment Reference 3: rho*=1.91377, f(w)=0.95037 converged after 93 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 4: rho*=1.69777, f(w)=0.95194 converged after 108 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 5: rho*=1.93317, f(w)=0.95151 converged after 112 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 6: rho*=2.48756, f(w)=0.86441 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.44803, f(w)=0.72050 converged after 14 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 8: rho*=2.23203, f(w)=0.87572 converged after 11 iterations Warning: reference structure has lower weight than 3 of the secondaries Reference 9: rho*=2.46743, f(w)=0.71734 converged after 14 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 10: rho*=2.51256, f(w)=0.67982 converged after 10 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 11: rho*=2.54324, f(w)=0.84637 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 12: rho*=2.39135, f(w)=0.84577 converged after 16 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 13: rho*=2.50759, f(w)=0.92243 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 14: rho*=2.55177, f(w)=0.84306 converged after 115 iterations low weight, neglected in multi-reference treatment Reference 15: rho*=2.40314, f(w)=0.84432 converged after 15 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 16: rho*=2.51266, f(w)=0.67946 converged after 10 iterations Warning: reference structure has lower weight than 2 of the secondaries Multi-ref(10): D(W)=0.03304, F(W)=0.14941 converged after 236 iterations 13 reference structures have low weight (<35.0% of 8.2%); discarded Delocalization list threshold set to 44.84 kcal/mol for reference 17 Delocalization list threshold set to 48.72 kcal/mol for reference 18 Reference 17: rho*=2.62675, f(w)=0.86744 converged after 104 iterations low weight, neglected in multi-reference treatment Reference 18: rho*=2.61914, f(w)=0.86895 converged after 474 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.03329, F(W)=0.14296 converged after 222 iterations 2 reference structures have low weight (<35.0% of 8.5%); discarded Delocalization list threshold set to 1.37 kcal/mol for reference 1 Delocalization list threshold set to 1.27 kcal/mol for reference 2 Reference 1: rho*=2.06566, f(w)=0.97120 converged after 121 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=2.08180, f(w)=0.97080 converged after 119 iterations low weight, neglected in multi-reference treatment 2 reference structures have low weight (<35.0% of 8.5%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 3 0.37548 1.91377 0.08264 0.95037 0.95271 0.95271 4 0.25652 1.69777 0.07063 0.95194 0.95528 0.95528 5 0.36800 1.93317 0.08364 0.95151 0.95386 0.95386 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 1 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 0 0 0 6. C 0 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 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 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 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 13. C 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. C 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 18. H 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 1 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 21. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 24. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. 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 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 1 1 1 2. C 0 0 0 0 0 0 0 0 1 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 0 0 0 1 0 0 0 0 0 6. C 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 8. C 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 10. H 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 1 1 0 0 0 0 0 0 12. C 0 0 0 1 0 0 0 0 0 0 0 0 13. C 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 15. H 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 17. C 1 1 1 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 20. H 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 22. H 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 24. H 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 26. H 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 28. H 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.68 2 8.31 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 3 8.23 ( C 2- C 3), C 3- C 8, C 6- C 7, ( C 7- C 8) 4* 6.51 ( C 4- C 5), C 5- C 6 5* 5.97 C 6- C 7, ( C 7- C 8) 6 4.92 ( C 4- C 5), C 5- C 6, ( C 7- C 8), C 7 7 4.90 ( C 4- C 5), C 6- C 7, ( C 7- C 8), C 5 8 2.56 ( C 4- C 5), C 5- C 6, ( C 7- C 8), C 4 9 2.45 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 10 2.42 ( C 4- C 5), C 6- C 7, ( C 7- C 8), C 8 11 2.32 ( C 2- C 3), C 3- C 8, ( C 7- C 8), C 7 12 1.01 ( C 2- C 3), C 3- C 8, ( C 4- C 5), C 5- C 6, ( C 7- C 8), C 2 13 0.98 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 6- C 7, ( C 7- C 8), C 2 14 0.89 C 6- C 11, ( C 11- C 12) 15 (2) 0.87 C 1- C 2, ( C 1- H 29), ( C 2- C 3), ( C 4- C 5), C 5- C 6, C 3 16 (2) 0.87 C 1- C 2, ( C 1- H 27), ( C 2- C 3), ( C 4- C 5), C 5- C 6, C 3 17 (2) 0.85 C 1- C 2, ( C 1- H 29), ( C 2- C 3), C 6- C 7, ( C 7- C 8), C 3 18 (2) 0.85 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 6- C 7, ( C 7- C 8), C 3 19 0.70 C 1- C 2, ( C 1- H 29), ( C 2- C 3), C 3 20 0.70 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 3 21 0.54 C 6- C 11, ( C 7- C 8), ( C 11- C 12), C 7 22 0.54 C 6- C 11, ( C 11- H 22) 23 0.53 ( C 4- C 5), C 6- C 11, ( C 11- C 12), C 5 24 0.36 C 6- C 11, ( C 11- H 23) 25 0.32 C 6- C 11, ( C 7- C 8), ( C 11- H 22), C 7 26 0.31 C 1- C 2, ( C 1- H 29), ( C 2- C 3), H 29 27 0.31 C 1- C 2, ( C 1- H 27), ( C 2- C 3), H 27 28 0.29 ( C 4- C 5), C 5- C 6, C 11- C 12, ( C 11- H 22), ( C 12- C 17), C 17 29 0.28 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 6- C 11, ( C 11- H 22), C 7 30 0.27 ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 31 0.27 C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 32 0.26 ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 17, ( C 17- H 18), H 18 33 0.25 C 6- C 7, ( C 7- C 8), C 11- C 12, ( C 11- H 22), ( C 12- C 17), C 17 34 0.25 ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 13, ( C 13- H 14), H 14 35 0.25 C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 17, ( C 17- H 18), H 18 36 0.24 ( C 4- C 5), C 5- C 6, ( C 11- C 12), C 12- C 17, ( C 17- H 18), C 11 37 0.24 C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 17, ( C 17- H 18), C 11 38 0.23 C 6- C 7, ( C 7- C 8), ( C 11- C 12), C 12- C 13, ( C 13- H 14), H 14 39 0.23 ( C 4- C 5), C 5- C 6, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11 40 0.23 ( C 4- C 5), C 5- C 6, C 11- C 12, ( C 11- H 23), ( C 12- H 21), H 23 41 0.22 C 1- C 2, ( C 1- H 28), ( C 2- H 26), ( C 4- C 5), C 5- C 6, H 28 42 0.22 C 6- C 7, ( C 7- C 8), C 11- C 12, ( C 11- H 23), ( C 12- H 21), H 23 43 0.22 ( C 4- C 5), C 5- C 6, C 11- C 12, ( C 11- H 23), ( C 12- H 21), H 21 44 0.21 ( C 4- C 5), C 5- C 6, ( C 12- C 13), C 12- C 17, ( C 17- H 20), C 13 45 0.20 C 1- C 2, ( C 1- H 28), ( C 2- H 26), C 6- C 7, ( C 7- C 8), H 28 46 0.20 C 6- C 7, ( C 7- C 8), ( C 12- C 13), C 12- C 17, ( C 17- H 20), C 13 47 0.20 ( C 2- C 3), ( C 3- C 8), C 6- C 7, ( C 7- C 8), C 3, C 8 48 0.20 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 6- C 7, ( C 7- C 8), C 1 49 0.20 ( C 4- C 5), C 5- C 6, C 11- C 12, ( C 11- H 22), ( C 12- C 17), H 22 50 0.20 C 6- C 7, ( C 7- C 8), C 11- C 12, ( C 11- H 22), ( C 12- C 17), H 22 51 0.20 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 4- C 5), C 5- C 6, C 1 52 0.19 C 6- C 7, ( C 7- C 8), ( C 12- C 13), C 12- C 17, ( C 17- H 20), H 20 53 0.19 ( C 2- C 3), ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 3, C 8 54 0.19 ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 55 0.18 ( C 4- C 5), C 5- C 6, ( C 6- C 11), C 11- C 12, ( C 12- C 13), C 6 56 0.18 ( C 3- C 4), C 4- C 5, ( C 5- H 24), C 6- C 7, ( C 7- C 8), C 3 57 0.18 C 6- C 7, ( C 7- C 8), C 11- C 12, ( C 11- H 23), ( C 12- H 21), H 21 58 0.17 ( C 4- C 5), C 6- C 7, ( C 7- H 10), C 5 59 0.17 ( C 5- C 6), C 6- C 7, C 6- C 11, ( C 7- C 8), ( C 11- H 23), C 5 60 0.17 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 61 0.17 ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 11), C 4 62 0.17 ( C 4- C 5), C 5- C 6, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 8 63 0.17 ( C 6- C 11), C 11- C 12, ( C 12- C 13), C 6 64 0.17 ( C 3- C 4), C 5- C 6, ( C 5- H 24), C 3 65 0.17 C 4- C 5, ( C 4- H 25), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 25 66 0.17 C 2- C 3, ( C 2- H 26), ( C 3- C 8), C 6- C 7, ( C 7- C 8), H 26 67 0.17 ( C 4- H 25), C 6 68 0.17 ( C 4- C 5), C 5- C 6, C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 4 69 0.17 C 6- C 7, C 6- C 7, ( C 6- C 11), ( C 7- C 8), ( C 7- C 8), C 8 70 0.16 ( C 11- C 12), C 12- C 17, ( C 17- H 18), C 11 71 0.16 ( C 4- H 25), H 25 72 0.16 ( C 3- C 4), C 3- C 8, ( C 4- C 5), C 5- C 6, ( C 8- H 9), C 4 73 0.16 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 74 0.16 ( C 4- C 5), C 5- C 6, ( C 12- C 13), C 12- C 17, ( C 17- H 20), H 20 75 0.16 C 12- C 13, ( C 12- C 17), ( C 13- H 15), C 17 76 0.15 C 11- C 12, ( C 11- H 23), ( C 12- H 21), H 23 77 0.15 C 1- C 2, ( C 1- H 28), ( C 2- H 26), ( C 4- C 5), C 5- C 6, H 26 78 0.15 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 79 0.15 ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 11), C 11 80 0.14 C 6- C 7, ( C 7- C 8), C 12- C 17, ( C 12- H 21), ( C 17- H 19), H 19 81 0.14 ( C 4- C 5), C 5- C 6, C 12- C 17, ( C 12- H 21), ( C 17- H 19), H 19 82 0.14 ( C 8- H 9), H 9 83 0.14 C 6- C 7, ( C 7- C 8), C 12- C 13, ( C 12- H 21), ( C 13- H 16), H 16 84 0.14 C 4- C 5, ( C 4- H 25), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 85 0.14 C 5- C 6, ( C 5- H 24), ( C 6- C 7), C 7 86 0.14 ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 24), ( C 6- C 7), H 24 87 0.14 ( C 4- C 5), C 6- C 7, ( C 7- H 10), H 10 88 0.13 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 89 0.13 C 5- C 6, ( C 5- H 24), ( C 7- C 8), H 24 90 0.13 ( C 4- C 5), C 5- C 6, C 12- C 13, ( C 12- H 21), ( C 13- H 16), H 16 91 0.13 C 11- C 12, ( C 11- H 22), ( C 12- C 17), H 22 92 0.13 C 6- C 7, ( C 6- C 11), ( C 7- C 8), C 11- C 12, ( C 12- C 13), C 6 93 0.13 ( C 3- C 8), C 6- C 7, ( C 7- H 10), C 3 94 0.13 ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 7- C 8, ( C 7- H 10), C 3 95 0.13 ( C 4- C 5), C 6- C 11, ( C 11- H 23), C 5 96 0.13 C 2- C 3, ( C 2- H 26), ( C 3- C 8), ( C 4- C 5), C 5- C 6, H 26 97 0.13 ( C 2- C 3), C 3- C 8, ( C 4- C 5), C 5- C 6, ( C 7- C 8), C 7 98 0.13 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 99 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 25), C 5- C 6, C 8 100 0.12 C 3- C 4, ( C 3- C 8), ( C 4- C 5), ( C 4- H 25), C 5- C 6, H 25 101 0.12 C 3- C 4, ( C 3- C 8), ( C 4- H 25), C 6- C 7, ( C 7- C 8), C 8 102 0.12 C 1- C 2, ( C 1- H 28), ( C 2- H 26), H 28 103 0.12 C 1- C 2, ( C 1- H 28), ( C 2- H 26), C 6- C 7, ( C 7- C 8), H 26 104 0.12 C 4- C 5, ( C 4- H 25), ( C 5- C 6), C 6 105 0.12 C 1- C 2, ( C 1- H 28), ( C 2- H 26), H 26 106 0.12 C 12- C 17, ( C 12- H 21), ( C 17- H 19), H 21 107 0.12 C 12- C 13, ( C 12- H 21), ( C 13- H 16), H 21 108 0.12 C 6- C 7, ( C 7- C 8), C 12- C 17, ( C 12- H 21), ( C 17- H 19), H 21 109 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 110 0.11 C 6- C 7, ( C 7- C 8), C 12- C 13, ( C 12- H 21), ( C 13- H 16), H 21 111 0.11 ( C 4- C 5), C 5- C 6, C 12- C 17, ( C 12- H 21), ( C 17- H 19), H 21 112 0.11 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 113 0.11 ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 114 0.11 ( C 4- C 5), C 5- C 6, C 12- C 13, ( C 12- H 21), ( C 13- H 16), H 21 115 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 25), C 6- C 7, ( C 7- C 8), H 25 116 0.11 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 117 0.10 C 6- C 7, ( C 7- C 8), ( C 7- C 8), ( C 7- H 10), C 7, H 10 118 0.10 ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 24), ( C 6- C 7), C 7 119 0.10 C 6- C 7, ( C 7- C 8), C 12- C 13, ( C 12- C 17), ( C 13- H 15), H 15 120 0.10 ( C 3- C 8), ( C 4- C 5), C 5- C 6, C 7- C 8, ( C 7- H 10), H 10 121 0.10 C 2- C 3, ( C 2- H 26), ( C 3- C 8), C 8 122 0.10 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 123 0.10 ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 24), C 5, H 24 124-236 4.49 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0051 1.0563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0563 0.0226 1.7156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9727 --- 1.4768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0836 --- 0.2388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.7156 0.0651 1.1009 0.0000 0.0000 0.0000 1.0985 0.0000 c 0.0000 1.4768 --- 0.9521 0.0000 0.0000 0.0000 0.9514 0.0000 i 0.0000 0.2388 --- 0.1489 0.0000 0.0000 0.0000 0.1470 0.0000 4. C t 0.0000 0.0000 1.1009 0.0406 1.5589 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9521 --- 1.4333 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1489 --- 0.1256 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5589 0.0919 1.3212 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4333 --- 1.1569 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1256 --- 0.1643 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.3212 0.0141 1.3106 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.1569 --- 1.1485 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1643 --- 0.1621 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.3106 0.0935 1.5655 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.1485 --- 1.4455 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1621 --- 0.1200 0.0000 8. C t 0.0000 0.0000 1.0985 0.0000 0.0000 0.0000 1.5655 0.0434 0.9850 c 0.0000 0.0000 0.9514 0.0000 0.0000 0.0000 1.4455 --- 0.7244 i 0.0000 0.0000 0.1470 0.0000 0.0000 0.0000 0.1200 --- 0.2607 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9850 0.0076 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7244 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2716 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0185 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9370 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0814 0.0000 0.0000 0.0000 12. 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 13. 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7135 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2709 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7219 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2632 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.9726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. 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 0.0080 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 0.0190 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.9088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.9832 0.0000 1.0097 0.0000 0.0000 0.0000 1.0119 0.0000 c 0.0000 0.9088 --- 0.9500 0.0000 0.0000 0.0000 0.9615 0.0000 i 0.0000 0.0744 --- 0.0597 0.0000 0.0000 0.0000 0.0504 0.0000 13. C t 0.0000 0.0000 1.0097 0.0059 0.9879 0.9943 0.9929 0.0000 0.0000 c 0.0000 0.0000 0.9500 --- 0.7385 0.7538 0.7540 0.0000 0.0000 i 0.0000 0.0000 0.0597 --- 0.2494 0.2405 0.2389 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9879 0.0049 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7385 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2494 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9943 0.0000 0.0026 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7538 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2405 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9929 0.0000 0.0000 0.0037 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7540 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2389 0.0000 0.0000 --- 0.0000 0.0000 17. C t 0.0000 0.0000 1.0119 0.0000 0.0000 0.0000 0.0000 0.0085 0.9886 c 0.0000 0.0000 0.9615 0.0000 0.0000 0.0000 0.0000 --- 0.7352 i 0.0000 0.0000 0.0504 0.0000 0.0000 0.0000 0.0000 --- 0.2534 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9886 0.0051 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7352 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2534 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9927 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7561 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2366 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9905 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7634 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2271 0.0000 21. H t 0.0000 0.0000 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.9778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. 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 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 0.9727 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6916 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2812 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7295 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2551 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 0.9851 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7219 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2632 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7135 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2709 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. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. 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 0.9778 0.9833 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7120 0.7226 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2658 0.2607 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.9927 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7561 0.7634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2366 0.2271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0039 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 0.0044 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 0.0108 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. H t 0.0000 0.0000 0.0000 0.0053 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 0.0060 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 0.0080 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. 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 Atom 28 29 ---- ------ ------ 1. C t 0.9905 0.9726 c 0.7302 0.6913 i 0.2604 0.2814 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 20. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 21. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 22. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 23. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 24. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 25. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 26. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 27. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 28. H t 0.0055 0.0000 c --- 0.0000 i --- 0.0000 29. H t 0.0000 0.0032 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9921 3.0857 0.9065 2. C 3.7565 3.1790 0.5775 3. C 3.9150 3.3803 0.5347 4. C 3.6449 3.1072 0.5377 5. C 3.8645 3.3037 0.5609 6. C 3.6503 3.2424 0.4079 7. C 3.8600 3.3063 0.5538 8. C 3.6490 3.1213 0.5277 9. H 0.9850 0.7244 0.2607 10. H 0.9839 0.7123 0.2716 11. C 3.9628 3.2805 0.6823 12. C 3.9803 3.5523 0.4280 13. C 3.9848 3.1963 0.7885 14. H 0.9879 0.7385 0.2494 15. H 0.9943 0.7538 0.2405 16. H 0.9929 0.7540 0.2389 17. C 3.9836 3.2161 0.7675 18. H 0.9886 0.7352 0.2534 19. H 0.9927 0.7561 0.2366 20. H 0.9905 0.7634 0.2271 21. H 0.9756 0.7320 0.2435 22. H 0.9778 0.7120 0.2658 23. H 0.9833 0.7226 0.2607 24. H 0.9844 0.7135 0.2709 25. H 0.9851 0.7219 0.2632 26. H 0.9847 0.7295 0.2551 27. H 0.9727 0.6916 0.2812 28. H 0.9905 0.7302 0.2604 29. H 0.9726 0.6913 0.2814 $NRTSTR STR ! Wgt = 20.68% BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 2 26 S 3 4 S 3 8 D 4 5 S 4 25 S 5 6 S 5 24 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 22 S 11 23 S 12 13 S 12 17 S 12 21 S 13 14 S 13 15 S 13 16 S 17 18 S 17 19 S 17 20 END END STR ! Wgt = 6.51% BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 2 26 S 3 4 S 3 8 S 4 5 S 4 25 D 5 6 S 5 24 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 22 S 11 23 S 12 13 S 12 17 S 12 21 S 13 14 S 13 15 S 13 16 S 17 18 S 17 19 S 17 20 END END STR ! Wgt = 5.97% BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 2 26 S 3 4 S 3 8 D 4 5 S 4 25 S 5 6 S 5 24 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 22 S 11 23 S 12 13 S 12 17 S 12 21 S 13 14 S 13 15 S 13 16 S 17 18 S 17 19 S 17 20 END END $END Maximum scratch memory used by NBO was 5824060 words (44.43 MB) Maximum scratch memory used by G09NBO was 255406 words (1.95 MB) Read Unf file /scratch/webmo-13362/323238/Gau-7205.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C12H17(+1) ibuprofen synthesis cation NAtoms= 29 NBasis= 214 NBsUse= 214 ICharg= 1 Multip= 1 NE= 88 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 29 LenBuf= 4000 N= 29 0 0 0 0 Recovered energy= -467.267737313 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C12H17(1+)\BESSELMAN\26-Dec-20 18\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C12H17(+1) ibuprofen synthesis cation\\1,1\C\C,1,1.474640344\C,2,1 .38466685,1,128.895742\C,3,1.43903178,2,118.6021414,1,179.8925641,0\C, 4,1.372677086,3,120.7790492,2,179.9079417,0\C,5,1.419014635,4,120.6741 509,3,-0.08805301,0\C,6,1.421164659,5,119.0000419,4,0.14585419,0\C,3,1 .437180485,4,118.1062945,5,-0.00799864,0\H,8,1.084373696,3,119.9333955 ,4,179.8101099,0\H,7,1.085388451,8,119.9883793,3,179.637424,0\C,6,1.49 2940276,5,119.9901689,4,179.0153334,0\C,11,1.570695327,6,113.3171809,5 ,-78.25028821,0\C,12,1.534463919,11,108.8837914,6,172.1619487,0\H,13,1 .095089541,12,110.1491489,11,-178.2653641,0\H,13,1.095466698,12,111.76 74966,11,-58.35939421,0\H,13,1.096538586,12,111.1380057,11,62.48455099 ,0\C,12,1.53342328,11,112.109655,6,-64.04144881,0\H,17,1.094756119,12, 110.1060994,11,-179.5313708,0\H,17,1.097226724,12,111.1102629,11,-60.6 7364435,0\H,17,1.096056956,12,112.5024142,11,60.72365691,0\H,12,1.0990 69654,11,107.2855918,6,55.096797,0\H,11,1.096920064,12,107.6699485,13, 51.68860192,0\H,11,1.095625809,12,108.6346382,13,-64.8802979,0\H,5,1.0 85771768,6,119.1663816,7,179.6382228,0\H,4,1.086592073,5,120.3710714,6 ,179.6294745,0\H,2,1.090967003,1,114.9590178,3,179.9377122,0\H,1,1.100 827672,2,108.9014113,3,-123.2338573,0\H,1,1.089844955,2,115.1425926,3, -0.07663079,0\H,1,1.100838392,2,108.8949469,3,123.0888938,0\\Version=E M64L-G09RevD.01\State=1-A\HF=-467.2677373\RMSD=7.675e-09\Dipole=-1.919 3275,-0.5805345,-1.6443556\Quadrupole=7.4907447,-15.189542,7.6987974,3 .6554205,15.2187001,3.3673229\PG=C01 [X(C12H17)]\\@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 20 minutes 11.9 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 26 06:55:28 2018.