Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610683/Gau-813.inp" -scrdir="/scratch/webmo-5066/610683/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 814. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C11H12O3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 C 7 B7 2 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 C 9 B10 4 A9 3 D8 0 O 11 B11 9 A10 4 D9 0 C 8 B12 7 A11 2 D10 0 O 13 B13 8 A12 7 D11 0 O 11 B14 9 A13 4 D12 0 H 8 B15 7 A14 2 D13 0 H 7 B16 2 A15 3 D14 0 H 6 B17 7 A16 2 D15 0 H 6 B18 7 A17 2 D16 0 H 5 B19 6 A18 7 D17 0 H 5 B20 6 A19 7 D18 0 H 4 B21 3 A20 2 D19 0 H 3 B22 2 A21 1 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.50064 B2 1.3402 B3 1.50932 B4 1.54178 B5 1.54513 B6 1.51141 B7 1.54031 B8 1.54016 B9 1.11679 B10 1.51406 B11 1.36257 B12 1.51388 B13 1.21195 B14 1.21186 B15 1.11675 B16 1.11647 B17 1.11597 B18 1.1165 B19 1.11602 B20 1.11652 B21 1.11681 B22 1.10221 B23 1.11336 B24 1.11354 B25 1.11336 A1 125.11717 A2 115.01318 A3 106.68931 A4 109.93721 A5 114.27228 A6 107.12318 A7 106.92879 A8 110.61049 A9 113.35432 A10 108.85959 A11 113.30043 A12 126.12507 A13 126.12292 A14 110.55242 A15 111.79894 A16 109.80847 A17 109.372 A18 110.66498 A19 110.23649 A20 111.57685 A21 123.55328 A22 110.02838 A23 111.93172 A24 109.95616 D1 179.7802 D2 58.02999 D3 -54.81503 D4 -0.16608 D5 57.55804 D6 -57.39421 D7 178.38583 D8 -61.12525 D9 127.80172 D10 61.3787 D11 51.76978 D12 -51.34383 D13 -178.2364 D14 -179.96599 D15 177.31565 D16 -65.95593 D17 121.24368 D18 -120.93956 D19 -179.79455 D20 0.04836 D21 -119.66732 D22 0.53692 D23 120.70424 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 1.500640 3 6 0 1.096249 0.000000 2.271588 4 6 0 0.831468 0.005247 3.757488 5 6 0 -0.018793 -1.244775 4.060139 6 6 0 -1.284522 -1.248238 3.173949 7 6 0 -1.300792 0.001292 2.270249 8 6 0 -1.288336 1.244284 3.179846 9 6 0 -0.026117 1.249293 4.055813 10 1 0 -0.283991 1.297915 5.141331 11 6 0 0.659927 2.550908 3.698723 12 8 0 -0.170662 3.283190 2.904698 13 6 0 -1.206166 2.546850 2.412765 14 8 0 -1.926319 2.884102 1.498188 15 8 0 1.771396 2.890354 4.042268 16 1 0 -2.215199 1.284494 3.801488 17 1 0 -2.185472 0.000631 1.589188 18 1 0 -2.205412 -1.271380 3.803889 19 1 0 -1.308485 -2.165589 2.537966 20 1 0 -0.294951 -1.261029 5.141328 21 1 0 0.588323 -2.162306 3.869956 22 1 0 1.781861 0.008714 4.344011 23 1 0 2.122966 0.000775 1.870678 24 1 0 -0.517746 0.908910 -0.381311 25 1 0 1.032909 -0.009680 -0.415910 26 1 0 -0.534355 -0.899805 -0.379992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500640 0.000000 3 C 2.522276 1.340195 0.000000 4 C 3.848387 2.405146 1.509316 0.000000 5 C 4.246710 2.846199 2.447794 1.541783 0.000000 6 C 3.644454 2.451134 2.835565 2.527678 1.545126 7 C 2.616504 1.511410 2.397042 2.599697 2.529803 8 C 3.649585 2.455155 2.838912 2.522389 2.929516 9 C 4.243941 2.844350 2.450286 1.540162 2.494083 10 H 5.310228 3.875547 3.438760 2.197785 2.775712 11 C 4.541276 3.431356 2.955372 2.552111 3.872789 12 O 4.386996 3.574890 3.575644 3.532198 4.675529 13 C 3.709814 2.961968 3.436203 3.524199 4.301176 14 O 3.778005 3.468250 4.248778 4.582317 5.220141 15 O 5.275596 4.236964 3.456194 3.047689 4.506039 16 H 4.583486 3.442518 3.867326 3.304631 3.359806 17 H 2.702186 2.187265 3.351920 3.715302 3.514418 18 H 4.577098 3.432959 3.855558 3.294627 2.201743 19 H 3.583739 2.734585 3.247073 3.283163 2.197319 20 H 5.301928 3.864168 3.429437 2.187987 1.116018 21 H 4.471940 3.261188 2.736483 2.184046 1.116523 22 H 4.695267 3.355572 2.182905 1.116812 2.212278 23 H 2.829562 2.154974 1.102215 2.286491 3.306398 24 H 1.113362 2.153118 3.235578 4.445969 4.961228 25 H 1.113542 2.177190 2.688261 4.178283 4.760939 26 H 1.113363 2.152199 3.240277 4.450094 4.483254 6 7 8 9 10 6 C 0.000000 7 C 1.542162 0.000000 8 C 2.492532 1.540309 0.000000 9 C 2.932394 2.523994 1.536405 0.000000 10 H 3.369652 3.310321 2.204316 1.116786 0.000000 11 C 4.299975 3.519304 2.402546 1.514058 2.131218 12 O 4.674080 3.528537 2.341375 2.341516 2.992773 13 C 3.871464 2.551300 1.513884 2.403285 3.139318 14 O 4.505143 3.049256 2.433927 3.581175 4.299503 15 O 5.217333 4.574392 3.579843 2.433991 2.822838 16 H 2.770325 2.197144 1.116750 2.204088 2.350516 17 H 2.209718 1.116470 2.209461 3.508022 4.232765 18 H 1.115974 2.188626 2.749368 3.341645 3.475901 19 H 1.116504 2.183370 3.469820 3.950918 4.452298 20 H 2.202271 3.293670 3.333289 2.748150 2.558967 21 H 2.197156 3.287700 3.950058 3.471468 3.788200 22 H 3.514496 3.715278 3.508279 2.211533 2.562324 23 H 3.856103 3.446996 3.859691 3.309407 4.263002 24 H 4.228605 2.909931 3.658978 4.477235 5.541258 25 H 4.448775 3.558332 4.459828 4.764751 5.858921 26 H 3.648925 2.902271 4.223512 4.955129 5.947912 11 12 13 14 15 11 C 0.000000 12 O 1.362568 0.000000 13 C 2.266276 1.362520 0.000000 14 O 3.412044 2.284704 1.211945 0.000000 15 O 1.211862 2.284726 3.411619 4.488371 0.000000 16 H 3.143360 2.996522 2.130784 2.819111 4.304613 17 H 4.364671 4.070039 2.849658 2.896523 5.479498 18 H 4.778192 5.068813 4.184806 4.760482 5.761238 19 H 5.240930 5.578380 4.715213 5.192518 6.108285 20 H 4.186139 5.066348 4.772348 5.754645 4.765679 21 H 4.716868 5.582223 5.245927 6.116776 5.192180 22 H 2.852698 4.075066 4.370372 5.487911 2.897414 23 H 3.461996 4.135720 4.226048 4.984881 3.631676 24 H 4.552993 4.068848 3.311137 3.068873 5.360442 25 H 4.860651 4.828872 4.421618 4.560129 5.369441 26 H 5.474454 5.330939 4.486675 4.447817 6.264038 16 17 18 19 20 16 H 0.000000 17 H 2.558019 0.000000 18 H 2.555895 2.554078 0.000000 19 H 3.784401 2.522260 1.790712 0.000000 20 H 3.458643 4.217055 2.332105 2.936490 0.000000 21 H 4.443519 4.192152 2.933099 2.317776 1.791329 22 H 4.230654 4.829995 4.222407 4.188034 2.561466 23 H 4.918906 4.317624 4.908212 4.112574 4.258594 24 H 4.529703 2.736630 5.011764 4.312770 5.937828 25 H 5.478278 3.791899 5.466746 4.342287 5.849100 26 H 5.008111 2.722984 4.520549 3.273525 5.538300 21 22 23 24 25 21 H 0.000000 22 H 2.522418 0.000000 23 H 3.321320 2.496756 0.000000 24 H 5.359946 5.331717 3.587411 0.000000 25 H 4.816648 4.818517 2.533143 1.802647 0.000000 26 H 4.573442 5.339145 3.596932 1.808791 1.802756 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 1.415167 1.960189 1.648216 2 6 0 1.148511 0.721681 0.843907 3 6 0 0.898277 -0.491217 1.356143 4 6 0 0.656456 -1.577209 0.336251 5 6 0 1.913838 -1.636484 -0.554014 6 6 0 2.205446 -0.240040 -1.147584 7 6 0 1.144858 0.770979 -0.666694 8 6 0 -0.234513 0.268997 -1.133492 9 6 0 -0.525454 -1.116845 -0.537393 10 1 0 -0.739291 -1.867119 -1.336502 11 6 0 -1.806691 -0.915668 0.243842 12 8 0 -2.296446 0.326933 -0.025741 13 6 0 -1.381449 1.126377 -0.642289 14 8 0 -1.474595 2.329254 -0.757275 15 8 0 -2.314747 -1.714113 1.000792 16 1 0 -0.288585 0.251726 -2.248799 17 1 0 1.357911 1.798273 -1.048507 18 1 0 2.211282 -0.280314 -2.262816 19 1 0 3.218697 0.109053 -0.834476 20 1 0 1.766149 -2.386892 -1.366770 21 1 0 2.782861 -1.987298 0.052907 22 1 0 0.450668 -2.560466 0.824232 23 1 0 0.862702 -0.700225 2.437775 24 1 0 0.646902 2.733889 1.422977 25 1 0 1.391849 1.758157 2.743028 26 1 0 2.418481 2.370075 1.393393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9815970 0.7742869 0.6141318 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 **** There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 440 primitive gaussians, 234 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 950.1183391120 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 8.16D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -652.071193707 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23118 -19.16184 -19.15979 -10.33998 -10.33834 Alpha occ. eigenvalues -- -10.22620 -10.22470 -10.21555 -10.21400 -10.20429 Alpha occ. eigenvalues -- -10.20264 -10.20013 -10.19368 -10.18853 -1.15546 Alpha occ. eigenvalues -- -1.06597 -1.03619 -0.89781 -0.80107 -0.78379 Alpha occ. eigenvalues -- -0.76855 -0.70679 -0.69272 -0.64160 -0.62889 Alpha occ. eigenvalues -- -0.58756 -0.57213 -0.53454 -0.50796 -0.49496 Alpha occ. eigenvalues -- -0.48231 -0.46327 -0.46162 -0.44982 -0.43276 Alpha occ. eigenvalues -- -0.42770 -0.42100 -0.41551 -0.41085 -0.40477 Alpha occ. eigenvalues -- -0.39532 -0.37487 -0.36838 -0.36486 -0.33987 Alpha occ. eigenvalues -- -0.33293 -0.32789 -0.30870 -0.29802 -0.27758 Alpha occ. eigenvalues -- -0.25085 Alpha virt. eigenvalues -- -0.03112 -0.00848 0.01015 0.06143 0.08955 Alpha virt. eigenvalues -- 0.10857 0.11166 0.11870 0.13266 0.14362 Alpha virt. eigenvalues -- 0.15031 0.15365 0.15984 0.16444 0.16650 Alpha virt. eigenvalues -- 0.18412 0.19586 0.20275 0.21104 0.21602 Alpha virt. eigenvalues -- 0.22726 0.24532 0.24968 0.27843 0.29691 Alpha virt. eigenvalues -- 0.32681 0.33654 0.35801 0.39064 0.41370 Alpha virt. eigenvalues -- 0.42394 0.44563 0.48670 0.49431 0.51726 Alpha virt. eigenvalues -- 0.52674 0.54652 0.55579 0.57601 0.57947 Alpha virt. eigenvalues -- 0.59134 0.60007 0.60953 0.61975 0.63455 Alpha virt. eigenvalues -- 0.64453 0.64734 0.65995 0.67962 0.68597 Alpha virt. eigenvalues -- 0.70771 0.71761 0.72677 0.73373 0.76139 Alpha virt. eigenvalues -- 0.77617 0.79473 0.80014 0.81254 0.81883 Alpha virt. eigenvalues -- 0.82611 0.83518 0.83868 0.84844 0.86053 Alpha virt. eigenvalues -- 0.86576 0.87704 0.88572 0.89330 0.90442 Alpha virt. eigenvalues -- 0.91169 0.92732 0.93229 0.94320 0.96634 Alpha virt. eigenvalues -- 0.97435 0.98408 0.99523 1.02065 1.05893 Alpha virt. eigenvalues -- 1.06461 1.09322 1.10749 1.16743 1.19753 Alpha virt. eigenvalues -- 1.20296 1.21742 1.25332 1.25575 1.31338 Alpha virt. eigenvalues -- 1.33746 1.38467 1.38734 1.41792 1.47996 Alpha virt. eigenvalues -- 1.48861 1.55674 1.56050 1.60494 1.62704 Alpha virt. eigenvalues -- 1.63337 1.66676 1.69286 1.69382 1.71469 Alpha virt. eigenvalues -- 1.71928 1.74016 1.74804 1.75851 1.77696 Alpha virt. eigenvalues -- 1.77923 1.78894 1.80134 1.82562 1.84121 Alpha virt. eigenvalues -- 1.85317 1.87146 1.90264 1.90661 1.92794 Alpha virt. eigenvalues -- 1.95035 1.96802 1.97744 1.98778 2.00426 Alpha virt. eigenvalues -- 2.01112 2.01998 2.03634 2.05984 2.09231 Alpha virt. eigenvalues -- 2.11571 2.12323 2.13432 2.18766 2.20331 Alpha virt. eigenvalues -- 2.24155 2.25883 2.28351 2.30191 2.32872 Alpha virt. eigenvalues -- 2.35859 2.38060 2.39621 2.41605 2.43360 Alpha virt. eigenvalues -- 2.46851 2.47509 2.48248 2.53808 2.54255 Alpha virt. eigenvalues -- 2.55784 2.62073 2.65850 2.66562 2.67356 Alpha virt. eigenvalues -- 2.68971 2.70821 2.74141 2.75021 2.80193 Alpha virt. eigenvalues -- 2.82423 2.84647 2.88042 2.93923 2.96619 Alpha virt. eigenvalues -- 2.97564 3.02153 3.14327 3.23085 3.99997 Alpha virt. eigenvalues -- 4.08329 4.15157 4.20032 4.24164 4.34539 Alpha virt. eigenvalues -- 4.44458 4.45154 4.49937 4.55268 4.57630 Alpha virt. eigenvalues -- 4.66199 4.86207 4.97406 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23118 -19.16184 -19.15979 -10.33998 -10.33834 1 1 C 1S 0.00000 -0.00001 -0.00000 0.00002 0.00001 2 2S -0.00000 -0.00001 -0.00000 0.00008 0.00003 3 2PX -0.00000 0.00003 -0.00000 -0.00000 -0.00001 4 2PY 0.00001 0.00000 -0.00001 0.00002 0.00002 5 2PZ 0.00001 0.00001 -0.00001 0.00001 0.00000 6 3S -0.00007 -0.00002 0.00009 -0.00045 -0.00055 7 3PX 0.00004 -0.00005 -0.00003 0.00027 0.00006 8 3PY -0.00003 0.00009 0.00000 -0.00001 0.00004 9 3PZ 0.00002 0.00004 0.00001 0.00011 0.00017 10 4XX -0.00001 -0.00002 0.00000 0.00001 0.00001 11 4YY 0.00001 -0.00002 0.00000 0.00004 0.00002 12 4ZZ -0.00000 -0.00002 -0.00000 0.00002 0.00000 13 4XY -0.00000 -0.00001 0.00000 -0.00002 0.00001 14 4XZ -0.00001 0.00000 0.00000 -0.00004 0.00001 15 4YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 16 2 C 1S -0.00002 -0.00001 0.00000 -0.00013 0.00004 17 2S -0.00006 -0.00002 0.00000 -0.00034 0.00017 18 2PX 0.00002 0.00002 -0.00001 0.00019 0.00001 19 2PY 0.00001 -0.00002 0.00000 -0.00004 -0.00001 20 2PZ 0.00000 0.00000 0.00001 0.00008 -0.00005 21 3S 0.00038 -0.00018 0.00000 0.00262 -0.00197 22 3PX -0.00008 -0.00005 0.00007 -0.00074 0.00043 23 3PY 0.00010 0.00023 -0.00006 -0.00052 0.00122 24 3PZ -0.00023 0.00024 -0.00011 -0.00047 0.00039 25 4XX -0.00004 -0.00001 0.00001 -0.00018 0.00004 26 4YY -0.00003 -0.00003 0.00001 -0.00015 0.00003 27 4ZZ -0.00002 -0.00003 0.00000 -0.00013 0.00003 28 4XY 0.00000 -0.00001 -0.00000 0.00003 -0.00004 29 4XZ 0.00001 0.00001 0.00000 -0.00002 0.00001 30 4YZ -0.00001 0.00000 -0.00000 0.00001 -0.00001 31 3 C 1S -0.00002 0.00000 -0.00001 0.00004 -0.00013 32 2S -0.00007 -0.00000 -0.00002 0.00016 -0.00035 33 2PX 0.00001 -0.00001 0.00002 0.00000 0.00016 34 2PY -0.00001 0.00002 0.00001 -0.00004 0.00002 35 2PZ 0.00001 0.00001 -0.00000 -0.00003 0.00007 36 3S 0.00050 0.00009 -0.00011 -0.00172 0.00279 37 3PX -0.00006 0.00006 -0.00011 0.00017 -0.00031 38 3PY -0.00006 -0.00001 0.00009 -0.00035 0.00048 39 3PZ -0.00015 -0.00016 0.00021 0.00085 -0.00128 40 4XX -0.00004 0.00001 -0.00001 0.00006 -0.00020 41 4YY -0.00002 0.00001 -0.00003 0.00003 -0.00012 42 4ZZ -0.00003 0.00000 -0.00002 0.00002 -0.00013 43 4XY 0.00002 0.00001 0.00001 0.00004 -0.00002 44 4XZ 0.00001 -0.00000 0.00001 -0.00003 0.00002 45 4YZ 0.00000 -0.00001 -0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00000 -0.00001 0.00002 -0.00005 47 2S 0.00002 -0.00001 -0.00007 0.00003 -0.00009 48 2PX -0.00004 0.00000 -0.00003 -0.00001 0.00011 49 2PY 0.00001 -0.00001 -0.00001 0.00005 -0.00009 50 2PZ 0.00001 0.00001 -0.00002 0.00001 -0.00008 51 3S 0.00012 0.00001 0.00008 0.00020 -0.00061 52 3PX 0.00010 -0.00005 0.00014 0.00001 -0.00083 53 3PY -0.00027 -0.00002 0.00029 0.00048 -0.00047 54 3PZ -0.00034 -0.00000 0.00025 0.00017 0.00007 55 4XX 0.00002 -0.00000 0.00004 0.00005 -0.00005 56 4YY -0.00002 0.00000 0.00001 0.00006 -0.00010 57 4ZZ 0.00002 -0.00002 -0.00001 0.00003 -0.00005 58 4XY 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 59 4XZ 0.00001 -0.00001 -0.00003 0.00000 0.00005 60 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.00002 61 5 C 1S 0.00001 0.00001 -0.00000 -0.00001 -0.00003 62 2S 0.00006 0.00003 -0.00000 -0.00002 -0.00014 63 2PX 0.00000 -0.00001 -0.00000 -0.00001 0.00001 64 2PY 0.00001 0.00000 0.00001 -0.00003 -0.00001 65 2PZ -0.00001 -0.00001 -0.00001 0.00000 0.00004 66 3S -0.00037 -0.00006 0.00009 -0.00005 0.00096 67 3PX 0.00015 0.00009 -0.00001 0.00010 -0.00063 68 3PY 0.00001 -0.00003 -0.00006 -0.00014 0.00013 69 3PZ -0.00005 0.00004 -0.00004 0.00013 -0.00004 70 4XX -0.00000 0.00000 -0.00001 -0.00001 0.00001 71 4YY 0.00002 0.00001 -0.00000 -0.00002 -0.00005 72 4ZZ 0.00002 0.00001 -0.00001 -0.00002 -0.00003 73 4XY -0.00001 0.00000 0.00000 0.00001 -0.00002 74 4XZ 0.00001 0.00000 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0.01209 233 26 H 1S 0.00013 0.00009 -0.00028 0.00500 -0.00208 234 2S 0.00018 0.00014 0.00273 0.01065 0.00427 216 217 218 219 220 216 2S 0.15459 217 18 H 1S -0.00984 0.21316 218 2S -0.00799 0.17449 0.16493 219 19 H 1S -0.01043 -0.02470 -0.04829 0.21255 220 2S -0.01000 -0.04575 -0.05058 0.16797 0.14915 221 20 H 1S -0.01641 -0.02652 -0.02780 0.01553 0.02983 222 2S -0.02373 -0.02809 -0.02744 0.02793 0.04074 223 21 H 1S -0.01383 0.01536 0.02791 -0.02825 -0.03191 224 2S -0.01877 0.02987 0.04166 -0.03160 -0.03388 225 22 H 1S 0.00176 -0.00658 -0.01364 -0.00572 -0.01113 226 2S 0.00486 -0.01563 -0.02248 -0.01450 -0.01883 227 23 H 1S -0.01947 0.00294 0.00727 -0.00082 -0.00093 228 2S -0.02300 0.01129 0.02070 -0.00135 -0.00299 229 24 H 1S 0.00797 -0.00125 0.00274 0.00030 -0.00235 230 2S 0.01218 0.00105 0.00960 -0.00070 -0.00224 231 25 H 1S 0.00044 0.00413 0.01078 -0.00161 -0.00669 232 2S 0.00381 0.00951 0.01906 -0.00384 -0.00896 233 26 H 1S 0.00932 -0.00056 -0.00535 0.00050 0.00553 234 2S 0.01457 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0.004212 0.001277 0.001753 0.000411 -0.005182 17 H -0.006977 -0.040822 0.007029 -0.000417 0.004947 -0.034683 18 H -0.000181 0.004852 0.001128 0.001002 -0.033497 0.358625 19 H 0.000747 -0.004654 0.001664 0.001440 -0.031202 0.370842 20 H 0.000014 0.001113 0.005326 -0.035214 0.358174 -0.033102 21 H -0.000021 0.001500 -0.003384 -0.030479 0.369763 -0.031108 22 H -0.000136 0.005689 -0.032361 0.369645 -0.034803 0.005030 23 H -0.010741 -0.042039 0.362630 -0.044713 0.003395 -0.000177 24 H 0.359425 -0.029209 0.000207 -0.000197 -0.000022 0.000072 25 H 0.363118 -0.029894 -0.003300 0.000099 0.000002 -0.000153 26 H 0.357989 -0.031616 0.000607 -0.000192 0.000051 0.000417 7 8 9 10 11 12 1 C -0.059685 0.002776 -0.000094 0.000015 0.000011 -0.000005 2 C 0.377272 -0.027783 -0.035759 0.001248 0.001665 -0.000523 3 C -0.060774 -0.033220 -0.039528 0.004692 0.002288 -0.001131 4 C 0.000643 -0.038639 0.343521 -0.022844 -0.028255 0.001418 5 C -0.037709 -0.022910 -0.042516 -0.004730 0.004295 -0.000102 6 C 0.360015 -0.038622 -0.022991 0.000334 -0.000074 -0.000100 7 C 5.002661 0.330773 -0.037327 0.001621 0.001210 0.001323 8 C 0.330773 5.461870 0.243478 -0.027339 -0.044479 -0.099655 9 C -0.037327 0.243478 5.461411 0.340677 0.297567 -0.098913 10 H 0.001621 -0.027339 0.340677 0.559124 -0.026147 0.001120 11 C 0.001210 -0.044479 0.297567 -0.026147 4.359387 0.225115 12 O 0.001323 -0.099655 -0.098913 0.001120 0.225115 8.281225 13 C -0.028692 0.297468 -0.045733 0.003498 -0.023223 0.228110 14 O 0.002636 -0.084274 0.003668 -0.000060 -0.000305 -0.056816 15 O 0.000001 0.003617 -0.083849 -0.000991 0.590776 -0.056627 16 H -0.022538 0.340535 -0.026975 -0.006578 0.003391 0.001094 17 H 0.370665 -0.039449 0.005515 -0.000142 -0.000088 0.000112 18 H -0.033625 -0.006181 0.001565 -0.000483 -0.000012 0.000001 19 H -0.031766 0.004897 0.000250 0.000014 0.000010 0.000001 20 H 0.000906 0.001505 -0.005463 0.004434 0.000053 0.000001 21 H 0.001449 0.000258 0.004910 -0.000003 -0.000099 0.000001 22 H -0.000109 0.005577 -0.039778 -0.002118 -0.003239 0.000117 23 H 0.006412 -0.000257 0.003501 -0.000172 0.001006 -0.000015 24 H -0.001432 -0.000153 0.000082 -0.000003 -0.000041 -0.000018 25 H 0.004266 -0.000173 -0.000002 -0.000000 0.000002 0.000002 26 H -0.002092 0.000072 -0.000029 0.000000 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.001240 -0.001267 0.000001 -0.000209 -0.006977 -0.000181 2 C 0.001515 -0.001080 -0.000068 0.004212 -0.040822 0.004852 3 C 0.002414 -0.000029 -0.001086 0.001277 0.007029 0.001128 4 C 0.001415 -0.000007 0.002327 0.001753 -0.000417 0.001002 5 C -0.000025 -0.000006 0.000117 0.000411 0.004947 -0.033497 6 C 0.004325 0.000116 -0.000006 -0.005182 -0.034683 0.358625 7 C -0.028692 0.002636 0.000001 -0.022538 0.370665 -0.033625 8 C 0.297468 -0.084274 0.003617 0.340535 -0.039449 -0.006181 9 C -0.045733 0.003668 -0.083849 -0.026975 0.005515 0.001565 10 H 0.003498 -0.000060 -0.000991 -0.006578 -0.000142 -0.000483 11 C -0.023223 -0.000305 0.590776 0.003391 -0.000088 -0.000012 12 O 0.228110 -0.056816 -0.056627 0.001094 0.000112 0.000001 13 C 4.364970 0.582938 -0.000298 -0.026817 -0.003729 0.000033 14 O 0.582938 7.994603 -0.000018 -0.000821 0.005025 0.000001 15 O -0.000298 -0.000018 7.984506 -0.000064 0.000001 0.000000 16 H -0.026817 -0.000821 -0.000064 0.558825 -0.001947 0.004582 17 H -0.003729 0.005025 0.000001 -0.001947 0.586928 -0.001852 18 H 0.000033 0.000001 0.000000 0.004582 -0.001852 0.607821 19 H -0.000100 0.000000 0.000000 0.000011 -0.002399 -0.034301 20 H -0.000015 0.000000 0.000001 -0.000518 -0.000147 -0.008655 21 H 0.000009 0.000000 0.000000 0.000010 -0.000124 0.004183 22 H -0.000090 0.000001 0.005035 -0.000136 0.000006 -0.000137 23 H -0.000028 0.000001 -0.000149 0.000021 -0.000111 0.000020 24 H 0.000807 0.003177 0.000001 -0.000021 0.001623 0.000007 25 H -0.000039 0.000011 -0.000000 0.000003 0.000071 0.000004 26 H 0.000009 0.000014 -0.000000 0.000008 0.002002 -0.000039 19 20 21 22 23 24 1 C 0.000747 0.000014 -0.000021 -0.000136 -0.010741 0.359425 2 C -0.004654 0.001113 0.001500 0.005689 -0.042039 -0.029209 3 C 0.001664 0.005326 -0.003384 -0.032361 0.362630 0.000207 4 C 0.001440 -0.035214 -0.030479 0.369645 -0.044713 -0.000197 5 C -0.031202 0.358174 0.369763 -0.034803 0.003395 -0.000022 6 C 0.370842 -0.033102 -0.031108 0.005030 -0.000177 0.000072 7 C -0.031766 0.000906 0.001449 -0.000109 0.006412 -0.001432 8 C 0.004897 0.001505 0.000258 0.005577 -0.000257 -0.000153 9 C 0.000250 -0.005463 0.004910 -0.039778 0.003501 0.000082 10 H 0.000014 0.004434 -0.000003 -0.002118 -0.000172 -0.000003 11 C 0.000010 0.000053 -0.000099 -0.003239 0.001006 -0.000041 12 O 0.000001 0.000001 0.000001 0.000117 -0.000015 -0.000018 13 C -0.000100 -0.000015 0.000009 -0.000090 -0.000028 0.000807 14 O 0.000000 0.000000 0.000000 0.000001 0.000001 0.003177 15 O 0.000000 0.000001 0.000000 0.005035 -0.000149 0.000001 16 H 0.000011 -0.000518 0.000010 -0.000136 0.000021 -0.000021 17 H -0.002399 -0.000147 -0.000124 0.000006 -0.000111 0.001623 18 H -0.034301 -0.008655 0.004183 -0.000137 0.000020 0.000007 19 H 0.582845 0.004079 -0.010638 -0.000125 -0.000024 -0.000011 20 H 0.004079 0.610027 -0.033935 -0.001941 -0.000173 0.000001 21 H -0.010638 -0.033935 0.581195 -0.002460 0.000536 0.000001 22 H -0.000125 -0.001941 -0.002460 0.582129 -0.005509 0.000002 23 H -0.000024 -0.000173 0.000536 -0.005509 0.583261 0.000102 24 H -0.000011 0.000001 0.000001 0.000002 0.000102 0.546817 25 H -0.000040 -0.000000 0.000000 -0.000005 0.005955 -0.026058 26 H 0.000411 -0.000003 -0.000014 0.000003 0.000118 -0.030553 25 26 1 C 0.363118 0.357989 2 C -0.029894 -0.031616 3 C -0.003300 0.000607 4 C 0.000099 -0.000192 5 C 0.000002 0.000051 6 C -0.000153 0.000417 7 C 0.004266 -0.002092 8 C -0.000173 0.000072 9 C -0.000002 -0.000029 10 H -0.000000 0.000000 11 C 0.000002 0.000002 12 O 0.000002 -0.000001 13 C -0.000039 0.000009 14 O 0.000011 0.000014 15 O -0.000000 -0.000000 16 H 0.000003 0.000008 17 H 0.000071 0.002002 18 H 0.000004 -0.000039 19 H -0.000040 0.000411 20 H -0.000000 -0.000003 21 H 0.000000 -0.000014 22 H -0.000005 0.000003 23 H 0.005955 0.000118 24 H -0.026058 -0.030553 25 H 0.557801 -0.027955 26 H -0.027955 0.577759 Mulliken charges: 1 1 C -0.520012 2 C 0.170246 3 C -0.195782 4 C -0.115905 5 C -0.265738 6 C -0.268794 7 C -0.146104 8 C -0.229692 9 C -0.227186 10 H 0.174834 11 C 0.639185 12 O -0.425735 13 C 0.640036 14 O -0.447507 15 O -0.443229 16 H 0.175674 17 H 0.148963 18 H 0.135140 19 H 0.148049 20 H 0.133532 21 H 0.148449 22 H 0.149714 23 H 0.137149 24 H 0.175390 25 H 0.156287 26 H 0.153032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035303 2 C 0.170246 3 C -0.058633 4 C 0.033809 5 C 0.016243 6 C 0.014396 7 C 0.002859 8 C -0.054017 9 C -0.052352 11 C 0.639185 12 O -0.425735 13 C 0.640036 14 O -0.447507 15 O -0.443229 Electronic spatial extent (au): = 2165.1226 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9145 Y= -1.2414 Z= -1.7348 Tot= 4.4580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0822 YY= -87.6054 ZZ= -77.8147 XY= 1.1283 XZ= 4.0413 YZ= 5.0356 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5815 YY= -3.1046 ZZ= 6.6861 XY= 1.1283 XZ= 4.0413 YZ= 5.0356 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9339 YYY= -10.5816 ZZZ= -1.1142 XYY= 15.0424 XXY= 5.7243 XXZ= -10.3880 XZZ= -4.0889 YZZ= 1.5154 YYZ= 1.8162 XYZ= -10.0539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.6377 YYYY= -996.3583 ZZZZ= -537.0048 XXXY= -8.0477 XXXZ= 20.9085 YYYX= 14.1677 YYYZ= 12.4332 ZZZX= 6.7079 ZZZY= -9.6283 XXYY= -401.8070 XXZZ= -314.1723 YYZZ= -255.9270 XXYZ= 15.0995 YYXZ= 5.0660 ZZXY= -4.8856 N-N= 9.501183391120D+02 E-N=-3.418123502744D+03 KE= 6.459994707081D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.231184 29.021974 2 O -19.161841 29.026057 3 O -19.159790 29.026071 4 O -10.339976 15.888276 5 O -10.338343 15.888218 6 O -10.226198 15.886917 7 O -10.224702 15.887982 8 O -10.215548 15.891187 9 O -10.213996 15.890996 10 O -10.204287 15.886495 11 O -10.202639 15.887172 12 O -10.200128 15.882262 13 O -10.193682 15.883395 14 O -10.188533 15.882451 15 O -1.155458 2.470268 16 O -1.065970 2.677551 17 O -1.036187 2.825115 18 O -0.897809 1.346946 19 O -0.801068 1.545349 20 O -0.783787 1.484630 21 O -0.768546 1.462510 22 O -0.706794 1.982433 23 O -0.692721 1.588532 24 O -0.641605 1.601178 25 O -0.628888 1.489431 26 O -0.587560 1.377385 27 O -0.572128 1.445197 28 O -0.534540 1.115716 29 O -0.507960 1.360085 30 O -0.494963 1.572528 31 O -0.482312 2.191777 32 O -0.463272 1.354558 33 O -0.461621 1.900714 34 O -0.449818 1.539640 35 O -0.432762 1.794606 36 O -0.427698 1.252185 37 O -0.420998 1.354923 38 O -0.415509 1.237832 39 O -0.410852 1.247522 40 O -0.404772 1.411487 41 O -0.395318 1.361591 42 O -0.374874 1.854287 43 O -0.368381 1.393022 44 O -0.364856 1.307148 45 O -0.339869 1.518794 46 O -0.332930 2.264362 47 O -0.327888 1.575317 48 O -0.308699 1.414980 49 O -0.298022 2.198774 50 O -0.277580 2.412360 51 O -0.250852 1.239549 52 V -0.031116 2.110409 53 V -0.008478 2.010836 54 V 0.010155 1.434656 55 V 0.061435 1.072469 56 V 0.089554 1.001620 57 V 0.108572 0.990939 58 V 0.111664 1.029576 59 V 0.118703 1.150737 60 V 0.132660 1.172105 61 V 0.143624 1.313938 62 V 0.150307 1.355448 63 V 0.153649 1.049411 64 V 0.159837 2.274676 65 V 0.164437 1.487903 66 V 0.166499 1.625418 67 V 0.184121 1.645747 68 V 0.195858 1.485333 69 V 0.202751 1.433423 70 V 0.211038 1.387031 71 V 0.216022 1.599717 72 V 0.227265 1.384814 73 V 0.245317 1.855530 74 V 0.249681 2.186371 75 V 0.278431 2.181833 76 V 0.296914 1.852613 77 V 0.326808 1.711587 78 V 0.336539 1.961044 79 V 0.358011 2.007297 80 V 0.390644 2.276785 81 V 0.413704 2.924296 82 V 0.423944 1.698355 83 V 0.445633 1.999746 84 V 0.486701 1.980087 85 V 0.494311 2.013637 86 V 0.517263 1.966185 87 V 0.526737 1.923644 88 V 0.546518 2.066748 89 V 0.555789 2.200066 90 V 0.576007 2.127975 91 V 0.579475 2.326938 92 V 0.591341 2.537133 93 V 0.600073 2.422959 94 V 0.609531 2.477887 95 V 0.619745 2.741620 96 V 0.634551 2.823472 97 V 0.644534 2.383900 98 V 0.647340 2.619803 99 V 0.659955 2.683872 100 V 0.679624 2.675484 101 V 0.685971 2.245732 102 V 0.707714 2.503103 103 V 0.717610 2.370259 104 V 0.726766 2.186655 105 V 0.733727 2.316211 106 V 0.761390 2.281895 107 V 0.776172 2.253562 108 V 0.794727 2.479994 109 V 0.800142 2.651311 110 V 0.812539 2.437166 111 V 0.818834 2.582641 112 V 0.826110 2.631371 113 V 0.835175 2.630794 114 V 0.838680 2.431629 115 V 0.848438 2.648432 116 V 0.860534 2.621723 117 V 0.865759 2.361458 118 V 0.877039 2.518949 119 V 0.885722 2.669008 120 V 0.893305 2.371331 121 V 0.904421 2.595492 122 V 0.911687 2.541221 123 V 0.927316 2.688435 124 V 0.932294 2.714387 125 V 0.943202 2.561445 126 V 0.966336 2.667479 127 V 0.974354 2.489202 128 V 0.984082 2.771164 129 V 0.995226 2.625053 130 V 1.020652 2.866774 131 V 1.058928 2.920474 132 V 1.064612 2.941236 133 V 1.093220 3.139868 134 V 1.107488 3.014227 135 V 1.167432 2.475919 136 V 1.197532 2.535648 137 V 1.202958 2.463980 138 V 1.217422 2.528996 139 V 1.253317 2.462196 140 V 1.255748 2.445010 141 V 1.313384 2.611578 142 V 1.337458 2.835571 143 V 1.384667 2.657431 144 V 1.387336 2.707791 145 V 1.417920 2.626830 146 V 1.479965 2.745015 147 V 1.488610 2.821520 148 V 1.556744 2.852931 149 V 1.560503 2.825300 150 V 1.604935 2.969637 151 V 1.627036 3.017142 152 V 1.633371 2.865468 153 V 1.666763 3.045108 154 V 1.692859 3.037372 155 V 1.693824 3.024786 156 V 1.714689 3.057493 157 V 1.719284 3.179851 158 V 1.740159 3.110760 159 V 1.748045 3.034618 160 V 1.758508 3.148500 161 V 1.776961 3.141461 162 V 1.779227 3.059059 163 V 1.788939 2.979940 164 V 1.801336 3.004297 165 V 1.825622 3.095709 166 V 1.841211 3.152856 167 V 1.853174 3.216057 168 V 1.871459 3.093712 169 V 1.902638 3.321895 170 V 1.906609 3.321145 171 V 1.927940 3.318683 172 V 1.950348 3.399693 173 V 1.968024 3.408973 174 V 1.977435 3.356894 175 V 1.987780 3.405673 176 V 2.004255 3.459944 177 V 2.011117 3.650574 178 V 2.019976 3.500542 179 V 2.036342 3.409044 180 V 2.059842 3.455837 181 V 2.092309 3.455603 182 V 2.115707 3.531464 183 V 2.123234 3.805362 184 V 2.134315 3.551453 185 V 2.187664 3.565014 186 V 2.203313 3.611972 187 V 2.241554 3.691937 188 V 2.258828 3.725748 189 V 2.283505 3.726022 190 V 2.301912 3.688657 191 V 2.328724 3.815681 192 V 2.358591 3.706341 193 V 2.380600 3.803552 194 V 2.396208 3.923292 195 V 2.416050 3.908568 196 V 2.433599 3.921400 197 V 2.468510 4.002284 198 V 2.475091 4.024552 199 V 2.482485 4.034169 200 V 2.538079 4.035265 201 V 2.542549 4.024454 202 V 2.557844 4.058899 203 V 2.620732 4.238613 204 V 2.658496 4.436617 205 V 2.665616 4.224257 206 V 2.673556 4.512035 207 V 2.689712 4.276824 208 V 2.708212 4.451770 209 V 2.741406 4.296988 210 V 2.750214 4.453645 211 V 2.801925 4.502720 212 V 2.824227 4.600159 213 V 2.846469 4.653176 214 V 2.880422 4.614181 215 V 2.939228 4.780874 216 V 2.966188 4.968288 217 V 2.975638 4.979822 218 V 3.021526 4.771699 219 V 3.143268 5.107918 220 V 3.230845 4.956751 221 V 3.999973 10.656257 222 V 4.083290 10.133000 223 V 4.151573 10.248420 224 V 4.200322 10.343996 225 V 4.241642 10.351673 226 V 4.345390 10.917711 227 V 4.444584 10.564090 228 V 4.451537 11.086156 229 V 4.499374 11.047666 230 V 4.552675 11.049891 231 V 4.576300 10.659356 232 V 4.661986 10.719297 233 V 4.862065 11.618215 234 V 4.974058 11.801404 Total kinetic energy from orbitals= 6.459994707081D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C11H12O3 Storage needed: 166556 in NPA, 220417 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99933 -10.06101 2 C 1 S Val( 2S) 1.10095 -0.26550 3 C 1 S Ryd( 3S) 0.00039 1.31788 4 C 1 S Ryd( 4S) 0.00000 4.20607 5 C 1 px Val( 2p) 1.23648 -0.09558 6 C 1 px Ryd( 3p) 0.00061 0.64329 7 C 1 py Val( 2p) 1.14156 -0.08368 8 C 1 py Ryd( 3p) 0.00174 0.55501 9 C 1 pz Val( 2p) 1.20630 -0.09121 10 C 1 pz Ryd( 3p) 0.00247 0.64307 11 C 1 dxy Ryd( 3d) 0.00097 2.11455 12 C 1 dxz Ryd( 3d) 0.00028 1.86504 13 C 1 dyz Ryd( 3d) 0.00054 2.12804 14 C 1 dx2y2 Ryd( 3d) 0.00051 2.06994 15 C 1 dz2 Ryd( 3d) 0.00102 2.21315 16 C 2 S Cor( 1S) 1.99894 -10.04543 17 C 2 S Val( 2S) 0.88209 -0.15363 18 C 2 S Ryd( 3S) 0.00206 1.14723 19 C 2 S Ryd( 4S) 0.00005 4.36671 20 C 2 px Val( 2p) 0.99351 -0.10162 21 C 2 px Ryd( 3p) 0.00371 0.76781 22 C 2 py Val( 2p) 1.09311 -0.05968 23 C 2 py Ryd( 3p) 0.00425 1.00375 24 C 2 pz Val( 2p) 1.04206 -0.05090 25 C 2 pz Ryd( 3p) 0.00510 1.02095 26 C 2 dxy Ryd( 3d) 0.00086 2.05305 27 C 2 dxz Ryd( 3d) 0.00042 1.96009 28 C 2 dyz Ryd( 3d) 0.00066 2.40714 29 C 2 dx2y2 Ryd( 3d) 0.00052 2.33402 30 C 2 dz2 Ryd( 3d) 0.00079 2.32532 31 C 3 S Cor( 1S) 1.99884 -10.03512 32 C 3 S Val( 2S) 0.95533 -0.17127 33 C 3 S Ryd( 3S) 0.00138 1.18565 34 C 3 S Ryd( 4S) 0.00006 4.33456 35 C 3 px Val( 2p) 1.03467 -0.10636 36 C 3 px Ryd( 3p) 0.00238 0.66480 37 C 3 py Val( 2p) 1.05148 -0.04656 38 C 3 py Ryd( 3p) 0.00420 0.68555 39 C 3 pz Val( 2p) 1.18351 -0.05971 40 C 3 pz Ryd( 3p) 0.00507 1.15036 41 C 3 dxy Ryd( 3d) 0.00067 2.05065 42 C 3 dxz Ryd( 3d) 0.00036 1.93412 43 C 3 dyz Ryd( 3d) 0.00070 2.36365 44 C 3 dx2y2 Ryd( 3d) 0.00044 2.29986 45 C 3 dz2 Ryd( 3d) 0.00085 2.27527 46 C 4 S Cor( 1S) 1.99914 -10.06869 47 C 4 S Val( 2S) 0.96755 -0.22467 48 C 4 S Ryd( 3S) 0.00065 1.89503 49 C 4 S Ryd( 4S) 0.00003 4.28180 50 C 4 px Val( 2p) 1.02594 -0.09411 51 C 4 px Ryd( 3p) 0.00237 0.72247 52 C 4 py Val( 2p) 1.19417 -0.10282 53 C 4 py Ryd( 3p) 0.00625 1.02818 54 C 4 pz Val( 2p) 1.07652 -0.09682 55 C 4 pz Ryd( 3p) 0.00493 0.84021 56 C 4 dxy Ryd( 3d) 0.00059 2.03389 57 C 4 dxz Ryd( 3d) 0.00090 2.26940 58 C 4 dyz Ryd( 3d) 0.00103 2.26047 59 C 4 dx2y2 Ryd( 3d) 0.00091 2.22450 60 C 4 dz2 Ryd( 3d) 0.00040 1.98144 61 C 5 S Cor( 1S) 1.99929 -10.06617 62 C 5 S Val( 2S) 1.03922 -0.25428 63 C 5 S Ryd( 3S) 0.00076 1.55256 64 C 5 S Ryd( 4S) 0.00002 4.24920 65 C 5 px Val( 2p) 1.13038 -0.09077 66 C 5 px Ryd( 3p) 0.00315 0.75322 67 C 5 py Val( 2p) 1.11725 -0.08991 68 C 5 py Ryd( 3p) 0.00245 0.65799 69 C 5 pz Val( 2p) 1.16179 -0.09417 70 C 5 pz Ryd( 3p) 0.00363 0.83673 71 C 5 dxy Ryd( 3d) 0.00046 2.00705 72 C 5 dxz Ryd( 3d) 0.00087 2.20175 73 C 5 dyz Ryd( 3d) 0.00106 2.18289 74 C 5 dx2y2 Ryd( 3d) 0.00079 2.19840 75 C 5 dz2 Ryd( 3d) 0.00041 1.94770 76 C 6 S Cor( 1S) 1.99930 -10.06779 77 C 6 S Val( 2S) 1.03795 -0.25528 78 C 6 S Ryd( 3S) 0.00074 1.56416 79 C 6 S Ryd( 4S) 0.00002 4.25143 80 C 6 px Val( 2p) 1.16590 -0.09548 81 C 6 px Ryd( 3p) 0.00336 0.76312 82 C 6 py Val( 2p) 1.03635 -0.08524 83 C 6 py Ryd( 3p) 0.00241 0.65367 84 C 6 pz Val( 2p) 1.20695 -0.09871 85 C 6 pz Ryd( 3p) 0.00362 0.84803 86 C 6 dxy Ryd( 3d) 0.00072 2.14872 87 C 6 dxz Ryd( 3d) 0.00037 2.01342 88 C 6 dyz Ryd( 3d) 0.00049 2.03202 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.14477 90 C 6 dz2 Ryd( 3d) 0.00123 2.20479 91 C 7 S Cor( 1S) 1.99908 -10.06738 92 C 7 S Val( 2S) 0.96166 -0.22184 93 C 7 S Ryd( 3S) 0.00071 1.92731 94 C 7 S Ryd( 4S) 0.00003 4.27730 95 C 7 px Val( 2p) 1.02076 -0.09783 96 C 7 px Ryd( 3p) 0.00244 0.71740 97 C 7 py Val( 2p) 1.20518 -0.11004 98 C 7 py Ryd( 3p) 0.00640 1.12815 99 C 7 pz Val( 2p) 1.07103 -0.09494 100 C 7 pz Ryd( 3p) 0.00366 0.75784 101 C 7 dxy Ryd( 3d) 0.00067 2.19363 102 C 7 dxz Ryd( 3d) 0.00064 2.05321 103 C 7 dyz Ryd( 3d) 0.00064 2.09851 104 C 7 dx2y2 Ryd( 3d) 0.00089 2.16598 105 C 7 dz2 Ryd( 3d) 0.00097 2.31816 106 C 8 S Cor( 1S) 1.99906 -10.08101 107 C 8 S Val( 2S) 0.99152 -0.25266 108 C 8 S Ryd( 3S) 0.00094 1.75691 109 C 8 S Ryd( 4S) 0.00004 4.31858 110 C 8 px Val( 2p) 1.08235 -0.12361 111 C 8 px Ryd( 3p) 0.00251 0.76759 112 C 8 py Val( 2p) 1.04470 -0.11653 113 C 8 py Ryd( 3p) 0.00388 0.79068 114 C 8 pz Val( 2p) 1.23328 -0.13013 115 C 8 pz Ryd( 3p) 0.00531 1.00651 116 C 8 dxy Ryd( 3d) 0.00088 2.25815 117 C 8 dxz Ryd( 3d) 0.00060 2.11238 118 C 8 dyz Ryd( 3d) 0.00051 2.10293 119 C 8 dx2y2 Ryd( 3d) 0.00063 2.25773 120 C 8 dz2 Ryd( 3d) 0.00111 2.21659 121 C 9 S Cor( 1S) 1.99906 -10.07959 122 C 9 S Val( 2S) 0.99284 -0.25188 123 C 9 S Ryd( 3S) 0.00096 1.74711 124 C 9 S Ryd( 4S) 0.00004 4.31310 125 C 9 px Val( 2p) 1.08515 -0.12541 126 C 9 px Ryd( 3p) 0.00260 0.77743 127 C 9 py Val( 2p) 1.12710 -0.11619 128 C 9 py Ryd( 3p) 0.00464 0.84817 129 C 9 pz Val( 2p) 1.14789 -0.12453 130 C 9 pz Ryd( 3p) 0.00421 0.92153 131 C 9 dxy Ryd( 3d) 0.00054 2.12773 132 C 9 dxz Ryd( 3d) 0.00088 2.31527 133 C 9 dyz Ryd( 3d) 0.00098 2.20212 134 C 9 dx2y2 Ryd( 3d) 0.00085 2.25537 135 C 9 dz2 Ryd( 3d) 0.00049 2.04594 136 H 10 S Val( 1S) 0.71453 0.06413 137 H 10 S Ryd( 2S) 0.00141 0.63564 138 C 11 S Cor( 1S) 1.99929 -10.22087 139 C 11 S Val( 2S) 0.77743 -0.18098 140 C 11 S Ryd( 3S) 0.00706 1.31765 141 C 11 S Ryd( 4S) 0.00046 3.59091 142 C 11 px Val( 2p) 0.85029 -0.07935 143 C 11 px Ryd( 3p) 0.00987 0.67839 144 C 11 py Val( 2p) 0.69439 -0.02636 145 C 11 py Ryd( 3p) 0.01017 0.75727 146 C 11 pz Val( 2p) 0.78693 -0.09008 147 C 11 pz Ryd( 3p) 0.00887 0.66106 148 C 11 dxy Ryd( 3d) 0.00169 2.42873 149 C 11 dxz Ryd( 3d) 0.00128 2.40814 150 C 11 dyz Ryd( 3d) 0.00145 2.52807 151 C 11 dx2y2 Ryd( 3d) 0.00227 2.49005 152 C 11 dz2 Ryd( 3d) 0.00148 2.30501 153 O 12 S Cor( 1S) 1.99966 -19.01247 154 O 12 S Val( 2S) 1.62028 -0.92505 155 O 12 S Ryd( 3S) 0.00153 1.91234 156 O 12 S Ryd( 4S) 0.00007 3.97730 157 O 12 px Val( 2p) 1.73001 -0.37689 158 O 12 px Ryd( 3p) 0.00155 1.18285 159 O 12 py Val( 2p) 1.47998 -0.35770 160 O 12 py Ryd( 3p) 0.00067 1.45362 161 O 12 pz Val( 2p) 1.68067 -0.35470 162 O 12 pz Ryd( 3p) 0.00101 1.14914 163 O 12 dxy Ryd( 3d) 0.00390 2.16480 164 O 12 dxz Ryd( 3d) 0.00382 1.92496 165 O 12 dyz Ryd( 3d) 0.00110 1.96864 166 O 12 dx2y2 Ryd( 3d) 0.00331 1.99586 167 O 12 dz2 Ryd( 3d) 0.00214 1.91659 168 C 13 S Cor( 1S) 1.99929 -10.22236 169 C 13 S Val( 2S) 0.77787 -0.18268 170 C 13 S Ryd( 3S) 0.00707 1.32720 171 C 13 S Ryd( 4S) 0.00047 3.59607 172 C 13 px Val( 2p) 0.81223 -0.07409 173 C 13 px Ryd( 3p) 0.00794 0.69207 174 C 13 py Val( 2p) 0.75810 -0.00420 175 C 13 py Ryd( 3p) 0.01735 0.77923 176 C 13 pz Val( 2p) 0.76128 -0.12306 177 C 13 pz Ryd( 3p) 0.00363 0.63355 178 C 13 dxy Ryd( 3d) 0.00317 2.61565 179 C 13 dxz Ryd( 3d) 0.00065 2.26422 180 C 13 dyz Ryd( 3d) 0.00215 2.43396 181 C 13 dx2y2 Ryd( 3d) 0.00136 2.54875 182 C 13 dz2 Ryd( 3d) 0.00083 2.29751 183 O 14 S Cor( 1S) 1.99978 -18.89414 184 O 14 S Val( 2S) 1.69980 -0.90830 185 O 14 S Ryd( 3S) 0.00083 2.17811 186 O 14 S Ryd( 4S) 0.00008 3.47958 187 O 14 px Val( 2p) 1.73640 -0.26749 188 O 14 px Ryd( 3p) 0.00144 1.13218 189 O 14 py Val( 2p) 1.58237 -0.32267 190 O 14 py Ryd( 3p) 0.00030 1.34984 191 O 14 pz Val( 2p) 1.50556 -0.26196 192 O 14 pz Ryd( 3p) 0.00073 1.07271 193 O 14 dxy Ryd( 3d) 0.00482 1.99486 194 O 14 dxz Ryd( 3d) 0.00012 1.81519 195 O 14 dyz Ryd( 3d) 0.00481 1.93226 196 O 14 dx2y2 Ryd( 3d) 0.00465 2.35177 197 O 14 dz2 Ryd( 3d) 0.00149 1.98780 198 O 15 S Cor( 1S) 1.99979 -18.89203 199 O 15 S Val( 2S) 1.70005 -0.90616 200 O 15 S Ryd( 3S) 0.00084 2.16959 201 O 15 S Ryd( 4S) 0.00007 3.48608 202 O 15 px Val( 2p) 1.67839 -0.27316 203 O 15 px Ryd( 3p) 0.00106 1.16594 204 O 15 py Val( 2p) 1.65387 -0.29009 205 O 15 py Ryd( 3p) 0.00102 1.20219 206 O 15 pz Val( 2p) 1.48790 -0.28161 207 O 15 pz Ryd( 3p) 0.00042 1.17733 208 O 15 dxy Ryd( 3d) 0.00298 2.01427 209 O 15 dxz Ryd( 3d) 0.00262 2.02184 210 O 15 dyz Ryd( 3d) 0.00375 2.22286 211 O 15 dx2y2 Ryd( 3d) 0.00298 1.96045 212 O 15 dz2 Ryd( 3d) 0.00356 1.87239 213 H 16 S Val( 1S) 0.71319 0.06345 214 H 16 S Ryd( 2S) 0.00141 0.63447 215 H 17 S Val( 1S) 0.72196 0.08582 216 H 17 S Ryd( 2S) 0.00179 0.64233 217 H 18 S Val( 1S) 0.75794 0.06681 218 H 18 S Ryd( 2S) 0.00129 0.65344 219 H 19 S Val( 1S) 0.74740 0.07343 220 H 19 S Ryd( 2S) 0.00100 0.64846 221 H 20 S Val( 1S) 0.75983 0.06729 222 H 20 S Ryd( 2S) 0.00132 0.65529 223 H 21 S Val( 1S) 0.74598 0.07600 224 H 21 S Ryd( 2S) 0.00104 0.64649 225 H 22 S Val( 1S) 0.71951 0.09113 226 H 22 S Ryd( 2S) 0.00166 0.63585 227 H 23 S Val( 1S) 0.75273 0.08608 228 H 23 S Ryd( 2S) 0.00096 0.57322 229 H 24 S Val( 1S) 0.74492 0.07492 230 H 24 S Ryd( 2S) 0.00127 0.68570 231 H 25 S Val( 1S) 0.75568 0.07079 232 H 25 S Ryd( 2S) 0.00092 0.65942 233 H 26 S Val( 1S) 0.75803 0.06260 234 H 26 S Ryd( 2S) 0.00111 0.66163 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.69317 1.99933 4.68530 0.00854 6.69317 C 2 -0.02813 1.99894 4.01077 0.01842 6.02813 C 3 -0.23994 1.99884 4.22500 0.01610 6.23994 C 4 -0.28139 1.99914 4.26418 0.01807 6.28139 C 5 -0.46153 1.99929 4.44864 0.01360 6.46153 C 6 -0.46016 1.99930 4.44714 0.01373 6.46016 C 7 -0.27476 1.99908 4.25863 0.01705 6.27476 C 8 -0.36733 1.99906 4.35186 0.01642 6.36733 C 9 -0.36823 1.99906 4.35299 0.01619 6.36823 H 10 0.28406 0.00000 0.71453 0.00141 0.71594 C 11 0.84707 1.99929 3.10904 0.04460 5.15293 O 12 -0.52968 1.99966 6.51094 0.01908 8.52968 C 13 0.84661 1.99929 3.10948 0.04462 5.15339 O 14 -0.54319 1.99978 6.52412 0.01928 8.54319 O 15 -0.53930 1.99979 6.52021 0.01930 8.53930 H 16 0.28540 0.00000 0.71319 0.00141 0.71460 H 17 0.27625 0.00000 0.72196 0.00179 0.72375 H 18 0.24077 0.00000 0.75794 0.00129 0.75923 H 19 0.25161 0.00000 0.74740 0.00100 0.74839 H 20 0.23886 0.00000 0.75983 0.00132 0.76114 H 21 0.25297 0.00000 0.74598 0.00104 0.74703 H 22 0.27883 0.00000 0.71951 0.00166 0.72117 H 23 0.24630 0.00000 0.75273 0.00096 0.75370 H 24 0.25381 0.00000 0.74492 0.00127 0.74619 H 25 0.24340 0.00000 0.75568 0.00092 0.75660 H 26 0.24086 0.00000 0.75803 0.00111 0.75914 ======================================================================= * Total * -0.00000 27.98985 73.70999 0.30016 102.00000 Natural Population -------------------------------------------------------- Core 27.98985 ( 99.9637% of 28) Valence 73.70999 ( 99.6081% of 74) Natural Minimal Basis 101.69984 ( 99.7057% of 102) Natural Rydberg Basis 0.30016 ( 0.2943% of 102) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.58) C 2 [core]2S( 0.88)2p( 3.13)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.27)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.30)3p( 0.01) C 8 [core]2S( 0.99)2p( 3.36)3p( 0.01) C 9 [core]2S( 0.99)2p( 3.36)3p( 0.01) H 10 1S( 0.71) C 11 [core]2S( 0.78)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.01) O 12 [core]2S( 1.62)2p( 4.89)3d( 0.01) C 13 [core]2S( 0.78)2p( 2.33)3S( 0.01)3p( 0.03)3d( 0.01) O 14 [core]2S( 1.70)2p( 4.82)3d( 0.02) O 15 [core]2S( 1.70)2p( 4.82)3d( 0.02) H 16 1S( 0.71) H 17 1S( 0.72) H 18 1S( 0.76) H 19 1S( 0.75) H 20 1S( 0.76) H 21 1S( 0.75) H 22 1S( 0.72) H 23 1S( 0.75) H 24 1S( 0.74) H 25 1S( 0.76) H 26 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 100.23868 1.76132 14 32 0 5 4 4 0.13 2(2) 1.90 100.44709 1.55291 14 31 0 6 3 4 0.13 3(3) 1.90 100.24678 1.75322 14 32 0 5 4 4 0.13 4(4) 1.90 100.44709 1.55291 14 31 0 6 3 4 0.13 5(1) 1.80 100.14025 1.85975 14 31 0 6 1 4 0.83 6(2) 1.80 100.13598 1.86402 14 31 0 6 1 4 0.83 7(3) 1.80 100.56996 1.43004 14 31 0 6 1 4 0.13 8(4) 1.80 100.14025 1.85975 14 31 0 6 1 4 0.83 9(5) 1.80 100.13598 1.86402 14 31 0 6 1 4 0.83 10(6) 1.80 100.56996 1.43004 14 31 0 6 1 4 0.13 11(1) 1.70 100.57457 1.42543 14 31 0 6 0 4 0.13 12(2) 1.70 100.57457 1.42543 14 31 0 6 0 4 0.13 13(1) 1.60 100.57457 1.42543 14 31 0 6 0 4 0.13 14(2) 1.60 100.57457 1.42543 14 31 0 6 0 4 0.13 15(1) 1.50 100.57457 1.42543 14 31 0 6 0 4 0.13 16(2) 1.50 100.57457 1.42543 14 31 0 6 0 4 0.13 17(1) 1.70 100.57457 1.42543 14 31 0 6 0 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 27.98987 ( 99.964% of 28) Valence Lewis 72.58470 ( 98.087% of 74) ================== ============================ Total Lewis 100.57457 ( 98.603% of 102) ----------------------------------------------------- Valence non-Lewis 1.23639 ( 1.212% of 102) Rydberg non-Lewis 0.18904 ( 0.185% of 102) ================== ============================ Total non-Lewis 1.42543 ( 1.397% of 102) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98361) BD ( 1) C 1 - C 2 ( 48.83%) 0.6988* C 1 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) 0.0003 0.5370 -0.0135 0.0004 -0.1499 -0.0015 -0.7004 -0.0089 -0.4448 -0.0043 0.0050 0.0035 0.0173 -0.0114 -0.0015 ( 51.17%) 0.7153* C 2 s( 32.88%)p 2.04( 67.09%)d 0.00( 0.03%) -0.0001 0.5734 -0.0082 -0.0009 0.1468 0.0006 0.6763 -0.0013 0.4381 0.0037 0.0046 0.0027 0.0129 -0.0102 -0.0009 2. (1.97799) BD ( 1) C 1 - H 24 ( 62.64%) 0.7914* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0001 -0.4866 -0.0044 -0.0001 0.5981 -0.0059 -0.6116 -0.0065 0.1749 -0.0142 0.0196 -0.0079 0.0071 -0.0012 0.0101 ( 37.36%) 0.6112* H 24 s(100.00%) -1.0000 -0.0020 3. (1.98923) BD ( 1) C 1 - H 25 ( 62.17%) 0.7885* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) -0.0001 0.4910 0.0025 -0.0003 -0.0177 0.0030 -0.1633 0.0171 0.8550 -0.0039 0.0003 -0.0009 -0.0087 -0.0008 0.0224 ( 37.83%) 0.6151* H 25 s(100.00%) 1.0000 0.0008 4. (1.97848) BD ( 1) C 1 - H 26 ( 61.98%) 0.7873* C 1 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.06%) -0.0001 0.4833 0.0037 -0.0001 0.7865 -0.0013 0.3278 0.0094 -0.1986 0.0143 0.0127 -0.0111 -0.0038 0.0149 -0.0097 ( 38.02%) 0.6166* H 26 s(100.00%) 1.0000 0.0017 5. (1.97802) BD ( 1) C 2 - C 3 ( 50.89%) 0.7134* C 2 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.03%) -0.0001 0.6076 -0.0103 0.0018 -0.1457 0.0002 -0.7026 -0.0077 0.3376 0.0386 0.0063 -0.0020 -0.0098 -0.0133 -0.0056 ( 49.11%) 0.7008* C 3 s( 37.54%)p 1.66( 62.42%)d 0.00( 0.04%) 0.0000 0.6126 -0.0117 0.0037 0.1496 0.0089 0.7273 0.0346 -0.2663 0.0245 0.0055 -0.0024 -0.0136 -0.0138 -0.0030 6. (1.94045) BD ( 2) C 2 - C 3 ( 48.81%) 0.6986* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0028 -0.0065 0.0001 0.9777 -0.0215 -0.2064 0.0023 -0.0125 -0.0007 -0.0237 0.0083 -0.0015 -0.0113 0.0002 ( 51.19%) 0.7155* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0036 -0.0057 0.0000 0.9773 -0.0179 -0.2087 0.0048 -0.0124 -0.0017 0.0215 -0.0128 0.0025 0.0085 0.0007 7. (1.96536) BD ( 1) C 2 - C 7 ( 49.35%) 0.7025* C 2 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) -0.0001 0.5481 0.0179 -0.0009 0.0036 0.0106 0.0736 0.0328 -0.8319 0.0143 0.0011 0.0011 -0.0007 -0.0025 0.0209 ( 50.65%) 0.7117* C 7 s( 25.62%)p 2.90( 74.33%)d 0.00( 0.05%) 0.0001 0.5062 0.0009 0.0007 0.0052 0.0115 0.0121 0.0308 0.8614 0.0057 -0.0000 -0.0012 -0.0024 0.0005 0.0223 8. (1.97032) BD ( 1) C 3 - C 4 ( 48.77%) 0.6983* C 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) -0.0001 0.5605 0.0086 0.0007 -0.1430 -0.0035 -0.6305 -0.0309 -0.5147 0.0374 0.0050 0.0045 0.0167 -0.0094 0.0073 ( 51.23%) 0.7158* C 4 s( 25.29%)p 2.95( 74.66%)d 0.00( 0.05%) 0.0000 0.5029 0.0002 0.0005 0.1277 0.0005 0.5918 -0.0223 0.6150 0.0363 0.0039 0.0037 0.0193 -0.0104 0.0025 9. (1.98203) BD ( 1) C 3 - H 23 ( 62.52%) 0.7907* C 3 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.05%) -0.0004 0.5561 0.0013 -0.0033 -0.0268 -0.0007 -0.1644 -0.0037 0.8139 -0.0085 0.0002 -0.0013 -0.0069 -0.0007 0.0207 ( 37.48%) 0.6122* H 23 s(100.00%) 1.0000 0.0028 10. (1.96905) BD ( 1) C 4 - C 5 ( 51.05%) 0.7145* C 4 s( 25.42%)p 2.93( 74.54%)d 0.00( 0.04%) -0.0000 0.5041 -0.0002 0.0010 0.7004 0.0089 -0.0629 -0.0421 -0.4990 0.0107 0.0018 -0.0170 -0.0015 0.0114 0.0014 ( 48.95%) 0.6996* C 5 s( 26.91%)p 2.72( 73.05%)d 0.00( 0.04%) 0.0004 0.5187 -0.0010 0.0018 -0.7000 0.0017 0.0215 -0.0283 0.4890 0.0106 -0.0024 -0.0168 0.0011 0.0124 -0.0014 11. (1.95721) BD ( 1) C 4 - C 9 ( 48.39%) 0.6956* C 4 s( 24.54%)p 3.07( 75.41%)d 0.00( 0.05%) 0.0002 0.4953 -0.0028 0.0016 -0.6825 -0.0213 0.2287 -0.0345 -0.4842 -0.0014 -0.0106 0.0157 -0.0077 0.0082 -0.0003 ( 51.61%) 0.7184* C 9 s( 27.94%)p 2.58( 72.03%)d 0.00( 0.03%) 0.0001 0.5286 -0.0030 0.0018 0.6370 -0.0100 -0.2736 -0.0286 0.4886 -0.0045 -0.0059 0.0142 -0.0043 0.0069 0.0021 12. (1.97792) BD ( 1) C 4 - H 22 ( 64.12%) 0.8008* C 4 s( 24.55%)p 3.07( 75.39%)d 0.00( 0.06%) 0.0001 -0.4955 -0.0010 0.0022 0.1613 -0.0059 0.7688 -0.0179 -0.3694 0.0086 -0.0073 0.0035 0.0159 0.0151 0.0054 ( 35.88%) 0.5990* H 22 s(100.00%) -1.0000 -0.0034 13. (1.98513) BD ( 1) C 5 - C 6 ( 49.90%) 0.7064* C 5 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.05%) 0.0001 0.5179 -0.0094 0.0014 0.1706 0.0248 0.7661 0.0030 -0.3381 -0.0168 0.0046 -0.0018 -0.0127 -0.0153 -0.0065 ( 50.10%) 0.7078* C 6 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.05%) 0.0001 0.5188 -0.0092 0.0014 -0.1522 0.0196 -0.7776 -0.0221 0.3187 -0.0068 0.0078 -0.0035 -0.0131 -0.0132 -0.0057 14. (1.98246) BD ( 1) C 5 - H 20 ( 62.07%) 0.7879* C 5 s( 22.81%)p 3.38( 77.13%)d 0.00( 0.07%) 0.0001 -0.4775 -0.0047 0.0013 0.1156 -0.0195 0.5825 0.0052 0.6466 -0.0126 -0.0044 -0.0053 -0.0217 0.0085 -0.0080 ( 37.93%) 0.6158* H 20 s(100.00%) -1.0000 -0.0023 15. (1.98274) BD ( 1) C 5 - H 21 ( 62.68%) 0.7917* C 5 s( 23.38%)p 3.27( 76.56%)d 0.00( 0.06%) 0.0001 -0.4835 -0.0031 0.0012 -0.6827 0.0060 0.2686 0.0104 -0.4763 0.0174 0.0102 -0.0187 0.0068 -0.0111 0.0006 ( 37.32%) 0.6109* H 21 s(100.00%) -1.0000 -0.0014 16. (1.96750) BD ( 1) C 6 - C 7 ( 48.76%) 0.6983* C 6 s( 26.86%)p 2.72( 73.10%)d 0.00( 0.04%) 0.0004 0.5182 -0.0010 0.0019 -0.5878 0.0118 0.5650 0.0246 0.2554 -0.0139 -0.0162 -0.0085 0.0069 0.0023 -0.0077 ( 51.24%) 0.7158* C 7 s( 25.24%)p 2.96( 74.72%)d 0.00( 0.04%) -0.0000 0.5024 -0.0010 0.0011 0.6009 0.0244 -0.5466 0.0307 -0.2922 -0.0212 -0.0163 -0.0055 0.0072 -0.0023 -0.0082 17. (1.98227) BD ( 1) C 6 - H 18 ( 62.15%) 0.7883* C 6 s( 22.83%)p 3.38( 77.10%)d 0.00( 0.06%) 0.0001 -0.4778 -0.0043 0.0013 -0.0012 -0.0217 0.0408 -0.0052 0.8768 -0.0086 0.0001 -0.0012 -0.0020 -0.0005 -0.0254 ( 37.85%) 0.6152* H 18 s(100.00%) -1.0000 -0.0022 18. (1.98266) BD ( 1) C 6 - H 19 ( 62.61%) 0.7913* C 6 s( 23.30%)p 3.29( 76.63%)d 0.00( 0.06%) -0.0001 0.4827 0.0033 -0.0012 0.7938 -0.0037 0.2696 -0.0040 0.2511 -0.0213 0.0124 0.0117 0.0045 0.0156 -0.0088 ( 37.39%) 0.6115* H 19 s(100.00%) 1.0000 0.0014 19. (1.95563) BD ( 1) C 7 - C 8 ( 48.57%) 0.6969* C 7 s( 24.39%)p 3.10( 75.56%)d 0.00( 0.05%) 0.0002 0.4939 -0.0037 0.0017 -0.7814 -0.0089 -0.2521 0.0278 -0.2824 -0.0285 0.0124 0.0082 0.0040 0.0128 -0.0091 ( 51.43%) 0.7171* C 8 s( 27.88%)p 2.59( 72.09%)d 0.00( 0.03%) 0.0001 0.5280 -0.0029 0.0019 0.7548 0.0009 0.2985 0.0179 0.2471 -0.0260 0.0097 0.0096 0.0045 0.0093 -0.0044 20. (1.97767) BD ( 1) C 7 - H 17 ( 64.01%) 0.8001* C 7 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) -0.0001 0.4956 0.0016 -0.0024 0.1646 -0.0020 0.7967 -0.0195 -0.3025 0.0017 0.0067 -0.0024 -0.0132 -0.0170 -0.0076 ( 35.99%) 0.5999* H 17 s(100.00%) 1.0000 0.0037 21. (1.96776) BD ( 1) C 8 - C 9 ( 50.10%) 0.7078* C 8 s( 25.44%)p 2.93( 74.51%)d 0.00( 0.05%) -0.0000 0.5044 -0.0038 0.0010 -0.1356 -0.0060 -0.7975 -0.0196 0.2995 -0.0244 0.0082 -0.0055 -0.0141 -0.0119 -0.0052 ( 49.90%) 0.7064* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.05%) -0.0000 0.5035 -0.0040 0.0010 0.1903 -0.0024 0.7565 -0.0022 -0.3695 -0.0311 0.0029 -0.0023 -0.0118 -0.0160 -0.0078 22. (1.98211) BD ( 1) C 8 - C 13 ( 52.48%) 0.7244* C 8 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) 0.0000 0.4871 0.0032 0.0001 -0.6401 0.0004 0.5224 0.0117 0.2806 -0.0238 -0.0181 -0.0123 0.0081 0.0075 -0.0070 ( 47.52%) 0.6893* C 13 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0002 0.6235 0.0390 0.0037 0.6123 -0.0031 -0.3975 0.0231 -0.2745 -0.0164 -0.0213 -0.0032 0.0105 0.0041 -0.0041 23. (1.95837) BD ( 1) C 8 - H 16 ( 64.19%) 0.8012* C 8 s( 22.84%)p 3.38( 77.10%)d 0.00( 0.06%) 0.0003 -0.4779 -0.0004 0.0015 0.0386 -0.0007 0.0212 -0.0057 0.8769 -0.0116 0.0007 -0.0060 0.0004 -0.0012 -0.0233 ( 35.81%) 0.5984* H 16 s(100.00%) -1.0000 -0.0034 24. (1.95856) BD ( 1) C 9 - H 10 ( 64.14%) 0.8009* C 9 s( 22.84%)p 3.38( 77.10%)d 0.00( 0.06%) 0.0003 -0.4779 -0.0007 0.0015 0.1620 -0.0008 0.5860 -0.0036 0.6334 -0.0123 -0.0077 -0.0084 -0.0195 0.0062 -0.0057 ( 35.86%) 0.5989* H 10 s(100.00%) -1.0000 -0.0034 25. (1.98215) BD ( 1) C 9 - C 11 ( 52.50%) 0.7245* C 9 s( 23.77%)p 3.21( 76.17%)d 0.00( 0.07%) -0.0000 -0.4875 -0.0030 -0.0000 0.7287 0.0069 -0.0890 0.0236 -0.4713 0.0075 0.0071 0.0186 -0.0052 -0.0148 0.0033 ( 47.50%) 0.6892* C 11 s( 39.02%)p 1.56( 60.91%)d 0.00( 0.06%) -0.0002 -0.6235 -0.0386 -0.0035 -0.6616 0.0130 0.1534 0.0248 0.3835 -0.0052 -0.0018 0.0158 -0.0063 -0.0178 -0.0021 26. (1.98762) BD ( 1) C 11 - O 12 ( 30.00%) 0.5477* C 11 s( 26.40%)p 2.78( 73.41%)d 0.01( 0.20%) -0.0001 0.5137 -0.0093 -0.0063 -0.3713 -0.0443 0.7620 0.0213 -0.1129 0.0181 -0.0262 0.0116 -0.0089 -0.0268 -0.0188 ( 70.00%) 0.8367* O 12 s( 32.10%)p 2.11( 67.69%)d 0.01( 0.21%) -0.0002 0.5665 -0.0013 -0.0010 0.2669 -0.0108 -0.7518 -0.0011 0.2009 0.0051 -0.0353 0.0041 -0.0070 -0.0132 -0.0247 27. (1.99609) BD ( 1) C 11 - O 15 ( 34.30%) 0.5856* C 11 s( 34.16%)p 1.92( 65.73%)d 0.00( 0.10%) -0.0002 0.5824 -0.0496 -0.0035 -0.3198 -0.0356 -0.4645 -0.0288 0.5796 0.0357 0.0185 -0.0129 -0.0205 -0.0032 0.0101 ( 65.70%) 0.8106* O 15 s( 41.39%)p 1.41( 58.24%)d 0.01( 0.37%) 0.0000 0.6432 -0.0128 -0.0013 0.3483 -0.0012 0.5515 -0.0076 -0.3961 0.0042 0.0334 -0.0250 -0.0421 -0.0153 0.0016 28. (1.99090) BD ( 2) C 11 - O 15 ( 32.27%) 0.5681* C 11 s( 0.37%)p99.99( 99.46%)d 0.45( 0.17%) 0.0001 -0.0600 0.0093 0.0014 0.5627 -0.0194 0.4195 -0.0133 0.7075 -0.0292 -0.0229 0.0013 -0.0085 0.0010 0.0327 ( 67.73%) 0.8230* O 15 s( 0.34%)p99.99( 99.32%)d 1.01( 0.34%) -0.0000 -0.0583 0.0028 0.0006 0.5008 -0.0049 0.3249 -0.0035 0.7979 -0.0087 0.0265 0.0017 0.0194 0.0003 -0.0485 29. (1.98767) BD ( 1) O 12 - C 13 ( 69.93%) 0.8363* O 12 s( 32.03%)p 2.12( 67.76%)d 0.01( 0.21%) -0.0002 0.5660 -0.0013 -0.0010 0.5319 -0.0089 0.5204 0.0080 -0.3517 0.0011 0.0238 -0.0271 -0.0153 0.0207 -0.0116 ( 30.07%) 0.5483* C 13 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) -0.0002 0.5140 -0.0095 -0.0063 -0.6197 -0.0459 -0.4293 0.0143 0.4033 0.0213 0.0329 -0.0202 -0.0197 0.0086 -0.0032 30. (1.99610) BD ( 1) C 13 - O 14 ( 34.28%) 0.5855* C 13 s( 33.99%)p 1.94( 65.91%)d 0.00( 0.10%) -0.0002 0.5809 -0.0496 -0.0037 -0.0479 -0.0188 0.8073 0.0550 0.0416 -0.0018 -0.0058 0.0058 0.0021 -0.0284 -0.0128 ( 65.72%) 0.8107* O 14 s( 41.27%)p 1.41( 58.36%)d 0.01( 0.37%) 0.0000 0.6423 -0.0124 -0.0014 0.0891 0.0020 -0.7364 0.0081 0.1824 -0.0029 -0.0093 0.0038 -0.0162 -0.0514 -0.0272 31. (1.99060) BD ( 2) C 13 - O 14 ( 32.16%) 0.5671* C 13 s( 0.51%)p99.99( 99.32%)d 0.33( 0.17%) 0.0001 -0.0704 0.0120 0.0017 0.4833 -0.0178 0.0353 -0.0085 0.8700 -0.0332 0.0198 -0.0058 0.0351 -0.0031 -0.0041 ( 67.84%) 0.8237* O 14 s( 0.50%)p99.99( 99.16%)d 0.69( 0.34%) 0.0000 -0.0705 0.0033 0.0007 0.4687 -0.0042 0.2066 -0.0022 0.8539 -0.0087 -0.0261 0.0067 -0.0482 0.0156 0.0114 32. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 33. (1.99894) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 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 34. (1.99885) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 35. (1.99914) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 36. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0003 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 37. (1.99930) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 38. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 39. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 40. (1.99906) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 41. (1.99930) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 42. (1.99966) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 43. (1.99930) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 44. (1.99978) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99978) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.96039) LP ( 1) O 12 s( 34.87%)p 1.86( 65.00%)d 0.00( 0.14%) -0.0001 0.5905 -0.0036 0.0011 -0.7035 -0.0003 0.2709 0.0005 0.2857 0.0012 0.0186 0.0163 -0.0086 -0.0238 0.0112 47. (1.71269) LP ( 2) O 12 s( 0.93%)p99.99( 98.83%)d 0.26( 0.24%) 0.0001 0.0962 -0.0004 -0.0002 -0.3855 -0.0023 -0.2964 0.0001 -0.8671 -0.0009 -0.0067 -0.0343 0.0150 -0.0237 0.0197 48. (1.97658) LP ( 1) O 14 s( 57.90%)p 0.73( 42.05%)d 0.00( 0.05%) -0.0005 0.7609 0.0067 0.0007 -0.0945 0.0003 0.6403 0.0019 -0.0405 -0.0004 0.0052 0.0009 0.0030 0.0183 0.0117 49. (1.83775) LP ( 2) O 14 s( 0.30%)p99.99( 99.44%)d 0.88( 0.26%) -0.0001 0.0546 0.0016 0.0007 0.8721 0.0072 0.0335 0.0009 -0.4823 -0.0034 -0.0445 0.0019 0.0245 0.0046 -0.0045 50. (1.97687) LP ( 1) O 15 s( 57.93%)p 0.73( 42.02%)d 0.00( 0.05%) -0.0005 0.7611 0.0069 0.0006 -0.3092 -0.0008 -0.3951 -0.0018 0.4104 0.0011 -0.0103 0.0122 0.0154 0.0034 -0.0015 51. (1.83680) LP ( 2) O 15 s( 0.30%)p99.99( 99.44%)d 0.87( 0.26%) -0.0001 0.0549 0.0015 0.0007 0.7274 0.0060 -0.6563 -0.0057 -0.1853 -0.0008 0.0105 -0.0281 0.0141 0.0376 0.0104 52. (0.00294) RY*( 1) C 1 s( 0.09%)p99.99( 92.28%)d80.80( 7.63%) -0.0000 0.0010 0.0302 0.0055 0.0010 0.0892 0.0096 0.5391 -0.0185 -0.7898 -0.0387 0.0258 0.0964 0.1023 0.2332 53. (0.00091) RY*( 2) C 1 s( 0.04%)p99.99( 59.72%)d99.99( 40.25%) -0.0000 -0.0007 0.0194 -0.0031 -0.0172 -0.7418 0.0018 0.2078 -0.0008 0.0588 0.5628 0.1580 -0.0435 0.2423 -0.0123 54. (0.00061) RY*( 3) C 1 s( 25.28%)p 2.92( 73.92%)d 0.03( 0.80%) -0.0000 -0.0119 0.5026 0.0030 -0.0037 0.1938 -0.0218 0.6695 -0.0097 0.5029 -0.0423 -0.0002 0.0719 -0.0322 -0.0063 55. (0.00005) RY*( 4) C 1 s( 11.32%)p 3.37( 38.12%)d 4.47( 50.56%) 56. (0.00003) RY*( 5) C 1 s( 43.82%)p 0.55( 24.21%)d 0.73( 31.97%) 57. (0.00000) RY*( 6) C 1 s( 99.27%)p 0.00( 0.31%)d 0.00( 0.41%) 58. (0.00000) RY*( 7) C 1 s( 0.68%)p 0.34( 0.23%)d99.99( 99.09%) 59. (0.00001) RY*( 8) C 1 s( 17.67%)p 0.21( 3.77%)d 4.45( 78.57%) 60. (0.00001) RY*( 9) C 1 s( 1.68%)p 1.21( 2.03%)d57.38( 96.29%) 61. (0.00001) RY*(10) C 1 s( 0.15%)p37.27( 5.65%)d99.99( 94.20%) 62. (0.00401) RY*( 1) C 2 s( 19.34%)p 3.86( 74.62%)d 0.31( 6.04%) -0.0000 -0.0231 0.4389 -0.0171 0.0094 0.2668 0.0036 0.7253 0.0359 0.3842 0.0100 -0.0433 -0.2131 0.0407 0.1064 63. (0.00389) RY*( 2) C 2 s( 2.22%)p41.49( 92.29%)d 2.46( 5.48%) 0.0000 0.0208 0.1466 -0.0178 -0.0162 -0.3694 -0.0179 0.4807 0.0130 -0.7447 -0.0592 0.0844 0.0069 -0.1340 -0.1618 64. (0.00384) RY*( 3) C 2 s( 0.03%)p99.99( 91.76%)d99.99( 8.21%) 0.0000 0.0107 0.0090 -0.0095 0.0217 0.8380 -0.0166 -0.0466 0.0042 -0.4608 0.2099 -0.1456 0.0762 0.0357 -0.0989 65. (0.00087) RY*( 4) C 2 s( 77.21%)p 0.23( 17.85%)d 0.06( 4.94%) 0.0000 0.0077 0.8748 0.0822 0.0048 -0.0743 -0.0054 -0.4122 0.0057 -0.0549 0.0524 0.0925 0.1941 0.0011 0.0195 66. (0.00042) RY*( 5) C 2 s( 0.46%)p 0.60( 0.27%)d99.99( 99.27%) 0.0000 0.0010 0.0668 0.0114 -0.0113 0.0430 0.0019 -0.0275 0.0008 -0.0022 -0.6567 -0.6788 0.1528 -0.2777 0.0129 67. (0.00030) RY*( 6) C 2 s( 2.33%)p 1.40( 3.28%)d40.42( 94.39%) 0.0000 0.0012 0.0784 0.1311 0.0040 -0.0260 0.0171 -0.1531 -0.0176 0.0898 0.0986 -0.1398 -0.6053 -0.2228 -0.7061 68. (0.00012) RY*( 7) C 2 s( 3.69%)p 2.87( 10.60%)d23.22( 85.71%) -0.0000 -0.0146 -0.0715 0.1777 -0.0025 0.0673 -0.0022 0.1862 -0.0103 0.2583 0.0757 0.2017 0.6763 -0.3424 -0.4859 69. (0.00007) RY*( 8) C 2 s( 0.33%)p25.82( 8.54%)d99.99( 91.13%) 70. (0.00003) RY*( 9) C 2 s( 0.07%)p 2.92( 0.21%)d99.99( 99.72%) 71. (0.00003) RY*(10) C 2 s( 94.41%)p 0.01( 0.65%)d 0.05( 4.93%) 72. (0.00386) RY*( 1) C 3 s( 0.34%)p99.99( 89.55%)d30.07( 10.11%) -0.0000 -0.0274 0.0509 0.0044 0.0001 0.0551 -0.0082 0.2746 0.0350 0.9032 0.0698 0.0374 0.1628 -0.1200 -0.2323 73. (0.00238) RY*( 2) C 3 s( 9.99%)p 8.20( 81.88%)d 0.81( 8.13%) -0.0000 -0.0012 0.3157 -0.0157 -0.0070 -0.8093 0.0311 -0.3797 0.0057 0.1361 0.2181 0.1575 -0.0806 0.0399 -0.0293 74. (0.00220) RY*( 3) C 3 s( 10.62%)p 7.89( 83.81%)d 0.53( 5.58%) -0.0000 -0.0052 0.3250 -0.0233 0.0234 0.4546 0.0314 -0.7733 0.0096 0.1783 -0.1333 -0.1415 -0.0134 -0.1239 -0.0493 75. (0.00085) RY*( 4) C 3 s( 77.10%)p 0.24( 18.20%)d 0.06( 4.70%) 0.0000 0.0022 0.8738 0.0867 0.0040 0.1244 -0.0059 0.3921 -0.0079 -0.1127 -0.0335 0.0077 -0.0002 0.0678 0.2030 76. (0.00010) RY*( 5) C 3 s( 5.16%)p 0.41( 2.11%)d17.97( 92.73%) 0.0000 0.0033 0.0609 0.2188 -0.0066 0.0311 -0.0268 0.1138 -0.0006 -0.0802 0.1339 -0.1900 -0.7307 -0.2377 -0.5318 77. (0.00007) RY*( 6) C 3 s( 0.09%)p99.99( 10.55%)d99.99( 89.36%) 78. (0.00004) RY*( 7) C 3 s( 26.03%)p 0.18( 4.66%)d 2.66( 69.31%) 79. (0.00002) RY*( 8) C 3 s( 0.00%)p 1.00( 1.84%)d53.36( 98.16%) 80. (0.00002) RY*( 9) C 3 s( 0.25%)p15.51( 3.94%)d99.99( 95.80%) 81. (0.00001) RY*(10) C 3 s( 70.53%)p 0.05( 3.55%)d 0.37( 25.92%) 82. (0.00417) RY*( 1) C 4 s( 2.87%)p31.79( 91.18%)d 2.07( 5.95%) -0.0000 0.0322 0.1663 0.0017 0.0114 0.2919 0.0425 0.4170 -0.0083 -0.8067 0.0879 -0.0000 -0.0838 -0.2033 -0.0586 83. (0.00298) RY*( 2) C 4 s( 0.26%)p99.99( 92.18%)d29.33( 7.56%) 0.0000 -0.0241 0.0434 -0.0106 -0.0038 -0.0043 -0.0209 -0.8332 0.0316 -0.4755 -0.0010 0.0799 0.2277 0.0713 0.1111 84. (0.00169) RY*( 3) C 4 s( 0.38%)p99.99( 97.55%)d 5.53( 2.08%) -0.0000 -0.0078 0.0608 -0.0012 -0.0223 0.9413 -0.0035 -0.1435 -0.0059 0.2612 -0.1129 0.0490 -0.0287 0.0108 0.0686 85. (0.00063) RY*( 4) C 4 s( 5.78%)p 0.07( 0.43%)d16.23( 93.79%) 0.0000 -0.0018 0.2404 -0.0017 0.0094 -0.0040 -0.0005 -0.0153 0.0014 0.0626 0.6021 0.6460 -0.2623 0.2944 -0.0519 86. (0.00059) RY*( 5) C 4 s( 73.76%)p 0.05( 3.47%)d 0.31( 22.76%) -0.0000 -0.0052 0.8588 0.0018 -0.0071 -0.1129 -0.0012 -0.0588 -0.0026 0.1359 0.0039 -0.2783 -0.1082 -0.1700 0.3310 87. (0.00035) RY*( 6) C 4 s( 12.07%)p 0.03( 0.41%)d 7.25( 87.52%) 0.0000 -0.0011 0.3460 0.0314 -0.0007 0.0026 0.0009 -0.0591 0.0116 -0.0221 -0.2699 -0.1166 -0.0129 0.3736 -0.8056 88. (0.00016) RY*( 7) C 4 s( 2.40%)p 0.73( 1.76%)d39.93( 95.84%) 0.0000 0.0026 0.1548 -0.0046 0.0223 -0.1115 -0.0097 0.0634 -0.0047 0.0238 -0.6143 0.6914 0.0900 -0.3072 0.0224 89. (0.00010) RY*( 8) C 4 s( 1.98%)p 1.72( 3.39%)d47.91( 94.64%) 90. (0.00003) RY*( 9) C 4 s( 0.81%)p11.86( 9.62%)d99.99( 89.57%) 91. (0.00002) RY*(10) C 4 s( 99.90%)p 0.00( 0.01%)d 0.00( 0.09%) 92. (0.00422) RY*( 1) C 5 s( 0.07%)p99.99( 93.32%)d93.09( 6.61%) 0.0000 -0.0042 0.0262 0.0028 0.0218 0.5851 0.0064 0.1529 0.0261 0.7525 0.1009 -0.0992 0.1602 -0.1319 0.0549 93. (0.00184) RY*( 2) C 5 s( 2.18%)p37.94( 82.69%)d 6.94( 15.13%) 0.0000 -0.0234 0.1455 -0.0087 0.0133 0.3394 -0.0019 -0.8372 -0.0082 -0.1032 0.2634 -0.1525 -0.2097 0.0766 0.0939 94. (0.00105) RY*( 3) C 5 s( 2.65%)p35.64( 94.37%)d 1.12( 2.98%) -0.0000 -0.0077 0.1620 -0.0136 -0.0151 0.6563 -0.0153 0.4039 0.0155 -0.5908 0.0423 -0.0663 0.0177 0.1516 0.0178 95. (0.00063) RY*( 4) C 5 s( 89.14%)p 0.02( 2.07%)d 0.10( 8.80%) -0.0000 0.0034 0.9428 0.0489 -0.0021 -0.1085 0.0136 -0.0100 -0.0045 0.0926 -0.1910 0.1179 0.0536 -0.0235 -0.1849 96. (0.00034) RY*( 5) C 5 s( 0.71%)p 0.83( 0.58%)d99.99( 98.71%) -0.0000 -0.0012 0.0797 0.0268 0.0012 -0.0005 0.0066 -0.0414 0.0029 -0.0638 -0.4735 -0.1518 0.0406 -0.2539 0.8208 97. (0.00015) RY*( 6) C 5 s( 0.16%)p27.71( 4.34%)d99.99( 95.51%) -0.0000 0.0047 0.0388 -0.0062 -0.0120 0.0305 -0.0231 0.1993 0.0032 0.0451 0.0488 0.0195 -0.8743 -0.4307 -0.0481 98. (0.00005) RY*( 7) C 5 s( 1.50%)p 7.65( 11.46%)d58.15( 87.04%) 99. (0.00003) RY*( 8) C 5 s( 16.75%)p 0.42( 7.03%)d 4.55( 76.22%) 100. (0.00001) RY*( 9) C 5 s( 0.22%)p12.36( 2.68%)d99.99( 97.11%) 101. (0.00001) RY*(10) C 5 s( 86.71%)p 0.02( 1.61%)d 0.13( 11.69%) 102. (0.00432) RY*( 1) C 6 s( 0.04%)p99.99( 93.22%)d99.99( 6.74%) 0.0000 -0.0031 0.0192 0.0030 0.0209 0.6027 0.0074 0.2293 0.0271 0.7177 -0.0793 -0.0722 -0.0085 -0.1202 0.2035 103. (0.00186) RY*( 2) C 6 s( 1.80%)p46.04( 82.97%)d 8.45( 15.23%) 0.0000 -0.0238 0.1318 -0.0084 0.0118 0.5675 -0.0103 0.3761 -0.0062 -0.6048 -0.1671 0.1298 0.0329 -0.2801 -0.1673 104. (0.00105) RY*( 3) C 6 s( 3.07%)p30.48( 93.50%)d 1.12( 3.43%) -0.0000 -0.0090 0.1742 -0.0151 -0.0070 0.4093 0.0252 -0.8737 -0.0026 -0.0578 -0.1538 0.0483 0.0578 0.0239 -0.0665 105. (0.00061) RY*( 4) C 6 s( 89.57%)p 0.02( 2.19%)d 0.09( 8.24%) -0.0000 0.0032 0.9451 0.0493 -0.0068 -0.0792 -0.0112 0.1182 0.0062 0.0380 0.1269 -0.0964 -0.0981 0.2171 0.0171 106. (0.00033) RY*( 5) C 6 s( 0.39%)p 1.35( 0.53%)d99.99( 99.09%) -0.0000 -0.0012 0.0585 0.0214 -0.0015 0.0090 -0.0021 -0.0363 0.0046 -0.0619 0.4100 -0.3175 0.7944 -0.2597 0.1529 107. (0.00014) RY*( 6) C 6 s( 0.09%)p35.42( 3.36%)d99.99( 96.54%) -0.0000 0.0038 0.0305 0.0024 -0.0032 -0.0148 0.0231 -0.1067 -0.0139 0.1460 0.5344 -0.0192 -0.3647 -0.5517 -0.4920 108. (0.00005) RY*( 7) C 6 s( 2.64%)p 5.33( 14.10%)d31.48( 83.25%) 109. (0.00002) RY*( 8) C 6 s( 16.12%)p 0.35( 5.58%)d 4.86( 78.30%) 110. (0.00001) RY*( 9) C 6 s( 0.75%)p 3.52( 2.66%)d99.99( 96.59%) 111. (0.00001) RY*(10) C 6 s( 85.60%)p 0.02( 2.03%)d 0.14( 12.37%) 112. (0.00426) RY*( 1) C 7 s( 5.00%)p17.77( 88.82%)d 1.24( 6.19%) -0.0000 0.0272 0.2219 0.0026 -0.0056 0.0025 -0.0383 -0.9179 0.0178 -0.2095 0.0807 -0.0238 -0.1744 -0.1557 0.0113 113. (0.00260) RY*( 2) C 7 s( 0.08%)p99.99( 91.59%)d99.99( 8.33%) -0.0000 0.0272 -0.0067 0.0008 -0.0062 -0.2555 -0.0318 -0.1639 -0.0068 0.9070 0.0455 -0.0831 -0.1018 -0.1217 -0.2217 114. (0.00167) RY*( 3) C 7 s( 0.08%)p99.99( 96.71%)d39.05( 3.21%) -0.0000 -0.0040 0.0281 -0.0038 -0.0195 0.9450 0.0046 -0.0652 -0.0085 0.2633 0.1199 0.0918 0.0834 0.0353 -0.0324 115. (0.00059) RY*( 4) C 7 s( 14.49%)p 0.11( 1.64%)d 5.79( 83.88%) 0.0000 -0.0025 0.3806 -0.0039 0.0079 -0.0656 -0.0003 0.1088 0.0029 0.0138 -0.0716 0.8628 -0.2428 -0.0285 -0.1715 116. (0.00053) RY*( 5) C 7 s( 65.91%)p 0.06( 3.96%)d 0.46( 30.13%) 0.0000 -0.0062 0.8118 0.0063 -0.0080 -0.0027 0.0044 0.1980 -0.0049 0.0152 0.0171 -0.2946 0.3186 -0.3329 0.0438 117. (0.00039) RY*( 6) C 7 s( 10.83%)p 0.06( 0.68%)d 8.17( 88.49%) 0.0000 -0.0017 0.3281 0.0266 0.0001 0.0638 0.0086 0.0381 0.0055 -0.0340 -0.2325 -0.3272 -0.4141 0.6568 -0.3477 118. (0.00015) RY*( 7) C 7 s( 2.03%)p 1.08( 2.20%)d47.09( 95.76%) 0.0000 0.0022 0.1423 -0.0086 0.0242 -0.1372 -0.0050 0.0282 -0.0069 0.0419 0.8581 0.0575 0.0198 0.4079 0.2263 119. (0.00010) RY*( 8) C 7 s( 1.87%)p 2.45( 4.59%)d49.96( 93.54%) 120. (0.00004) RY*( 9) C 7 s( 8.43%)p 1.08( 9.08%)d 9.79( 82.49%) 121. (0.00001) RY*(10) C 7 s( 91.46%)p 0.01( 0.75%)d 0.09( 7.79%) 122. (0.00423) RY*( 1) C 8 s( 0.20%)p99.99( 93.24%)d32.42( 6.56%) 0.0000 -0.0245 0.0360 -0.0111 0.0027 0.4427 -0.0018 -0.1541 -0.0314 -0.8436 -0.0899 -0.0862 0.0347 0.0405 -0.2173 123. (0.00293) RY*( 2) C 8 s( 1.17%)p82.53( 96.64%)d 1.87( 2.19%) 0.0000 -0.0147 0.1056 -0.0183 -0.0089 -0.1112 -0.0230 0.9484 -0.0050 -0.2324 0.1008 -0.0236 0.0174 -0.1012 -0.0243 124. (0.00229) RY*( 3) C 8 s( 0.29%)p99.99( 91.43%)d28.18( 8.28%) 0.0000 -0.0122 0.0519 0.0099 -0.0014 -0.8385 0.0124 -0.2337 -0.0169 -0.3952 0.2636 -0.0384 0.0736 -0.0061 -0.0799 125. (0.00090) RY*( 4) C 8 s( 94.45%)p 0.01( 1.00%)d 0.05( 4.55%) -0.0000 0.0032 0.9717 0.0173 0.0045 0.0356 -0.0031 -0.0872 0.0070 0.0329 -0.0659 0.0604 0.0762 -0.0296 0.1756 126. (0.00042) RY*( 5) C 8 s( 1.50%)p 0.58( 0.87%)d65.03( 97.63%) 0.0000 -0.0005 0.1222 -0.0087 0.0033 -0.0047 -0.0032 0.0534 -0.0047 0.0761 0.1497 -0.5256 -0.4421 0.6843 -0.1178 127. (0.00026) RY*( 6) C 8 s( 0.58%)p10.62( 6.12%)d99.99( 93.31%) -0.0000 0.0071 0.0676 0.0337 0.0008 0.1910 0.0189 -0.0912 -0.0048 0.1264 0.5710 -0.4917 -0.0372 -0.5751 -0.1820 128. (0.00023) RY*( 7) C 8 s( 1.24%)p 2.42( 2.99%)d77.44( 95.77%) -0.0000 0.0044 0.1070 0.0301 0.0086 -0.1573 0.0087 -0.0023 -0.0121 0.0700 -0.4329 0.1029 -0.5631 -0.3182 -0.5842 129. (0.00012) RY*( 8) C 8 s( 0.89%)p 4.22( 3.75%)d99.99( 95.37%) 0.0000 0.0062 0.0928 -0.0149 -0.0166 0.1295 -0.0041 0.0136 -0.0060 0.1420 0.4671 0.5148 0.1915 0.2817 -0.5953 130. (0.00008) RY*( 9) C 8 s( 4.97%)p 0.78( 3.87%)d18.32( 91.15%) 131. (0.00003) RY*(10) C 8 s( 94.82%)p 0.00( 0.17%)d 0.05( 5.01%) 132. (0.00410) RY*( 1) C 9 s( 0.18%)p99.99( 93.52%)d34.30( 6.29%) 0.0000 -0.0230 0.0341 -0.0120 -0.0011 0.3419 -0.0214 -0.6351 -0.0213 -0.6434 -0.0770 -0.1349 -0.1214 0.1437 -0.0587 133. (0.00288) RY*( 2) C 9 s( 1.21%)p79.83( 96.95%)d 1.51( 1.84%) 0.0000 -0.0146 0.1075 -0.0192 -0.0007 -0.4241 0.0148 -0.7340 -0.0209 0.5002 -0.0135 -0.0072 -0.0849 -0.0895 0.0541 134. (0.00230) RY*( 3) C 9 s( 0.34%)p99.99( 91.18%)d24.90( 8.48%) 0.0000 -0.0122 0.0565 0.0082 -0.0087 -0.7774 -0.0185 0.1291 -0.0043 -0.5389 -0.1785 0.1040 -0.1541 -0.1026 0.0883 135. (0.00091) RY*( 4) C 9 s( 93.74%)p 0.01( 1.04%)d 0.06( 5.22%) -0.0000 0.0032 0.9680 0.0189 0.0061 0.0684 0.0058 0.0655 0.0040 -0.0362 0.0982 0.0200 0.1630 -0.0013 0.1248 136. (0.00042) RY*( 5) C 9 s( 2.06%)p 0.44( 0.91%)d47.09( 97.03%) -0.0000 -0.0001 0.1432 -0.0104 0.0043 -0.0127 -0.0038 0.0334 -0.0064 0.0879 -0.6154 -0.0189 0.1172 -0.0231 -0.7596 137. (0.00027) RY*( 6) C 9 s( 1.02%)p 5.21( 5.33%)d91.68( 93.65%) -0.0000 0.0081 0.0957 0.0315 -0.0049 0.1972 -0.0188 0.1021 0.0087 0.0592 -0.1650 -0.3177 -0.6190 -0.6456 0.0914 138. (0.00024) RY*( 7) C 9 s( 0.85%)p 4.72( 4.03%)d99.99( 95.12%) -0.0000 0.0030 0.0908 0.0170 0.0049 -0.1779 -0.0128 0.0907 -0.0044 0.0147 0.5693 -0.3202 -0.4162 0.3161 -0.5014 139. (0.00012) RY*( 8) C 9 s( 0.79%)p 4.30( 3.38%)d99.99( 95.83%) 0.0000 0.0053 0.0885 -0.0027 -0.0166 0.1407 0.0043 0.0335 -0.0074 0.1121 -0.1783 0.6724 -0.5867 0.3565 0.0551 140. (0.00009) RY*( 9) C 9 s( 4.43%)p 0.82( 3.62%)d20.74( 91.95%) 141. (0.00003) RY*(10) C 9 s( 95.46%)p 0.00( 0.15%)d 0.05( 4.39%) 142. (0.00142) RY*( 1) H 10 s(100.00%) -0.0034 1.0000 143. (0.01745) RY*( 1) C 11 s( 18.50%)p 4.39( 81.16%)d 0.02( 0.34%) 0.0000 0.0583 0.4199 -0.0727 -0.0336 0.4634 -0.0160 0.4728 0.0330 -0.6090 0.0219 -0.0508 -0.0072 0.0160 -0.0013 144. (0.01026) RY*( 2) C 11 s( 1.47%)p53.88( 78.97%)d13.35( 19.57%) 0.0000 0.0166 0.1197 0.0075 -0.0404 0.5420 0.0451 -0.7013 0.0055 -0.0206 0.0783 -0.2034 0.1447 0.3420 0.1013 145. (0.00274) RY*( 3) C 11 s( 11.56%)p 4.25( 49.07%)d 3.41( 39.38%) 0.0000 -0.0115 0.3186 0.1182 -0.0475 -0.5196 -0.0250 -0.2486 -0.0227 -0.3943 -0.3895 0.0321 -0.0589 0.1728 0.4557 146. (0.00228) RY*( 4) C 11 s( 3.62%)p 4.47( 16.18%)d22.18( 80.21%) 0.0000 0.0077 0.1681 -0.0887 0.0045 0.2993 -0.0244 -0.2509 0.0027 0.0925 -0.4386 0.5374 -0.3350 -0.4463 -0.0973 147. (0.00208) RY*( 5) C 11 s( 23.26%)p 0.29( 6.79%)d 3.01( 69.95%) 0.0000 -0.0059 0.4663 0.1231 -0.0134 -0.2080 -0.0144 -0.1499 0.0345 0.0242 -0.0326 -0.0486 0.6107 -0.2747 -0.4977 148. (0.00136) RY*( 6) C 11 s( 15.24%)p 2.49( 37.93%)d 3.07( 46.82%) 0.0000 -0.0017 0.3846 0.0671 -0.0097 0.0603 -0.0048 0.3010 0.0274 0.5332 -0.2837 0.1399 -0.0317 0.6011 -0.0764 149. (0.00051) RY*( 7) C 11 s( 43.14%)p 0.05( 2.15%)d 1.27( 54.71%) 0.0000 -0.0058 0.3821 0.5342 -0.0101 -0.0582 0.0170 -0.0673 0.0039 0.1148 0.6063 0.1324 -0.3724 -0.1186 0.0962 150. (0.00019) RY*( 8) C 11 s( 69.76%)p 0.11( 7.38%)d 0.33( 22.86%) -0.0000 0.0233 -0.3871 0.7397 0.0061 0.1889 -0.0040 0.0900 -0.0008 -0.1730 -0.2123 0.2984 0.2908 0.0995 -0.0079 151. (0.00008) RY*( 9) C 11 s( 1.73%)p11.69( 20.21%)d45.16( 78.06%) 152. (0.00003) RY*(10) C 11 s( 11.77%)p 0.06( 0.65%)d 7.44( 87.58%) 153. (0.00185) RY*( 1) O 12 s( 60.87%)p 0.62( 37.70%)d 0.02( 1.44%) -0.0000 -0.0043 0.7787 0.0477 -0.0107 -0.4760 0.0029 0.2360 0.0013 0.3075 -0.0503 -0.0160 0.0078 0.0919 -0.0554 154. (0.00134) RY*( 2) O 12 s( 30.03%)p 1.84( 55.31%)d 0.49( 14.66%) -0.0000 0.0176 0.5380 -0.1026 -0.0059 0.6322 0.0023 -0.2595 0.0016 -0.2932 -0.1798 -0.0793 0.1729 0.2788 -0.0186 155. (0.00094) RY*( 3) O 12 s( 0.47%)p99.99( 97.63%)d 4.07( 1.90%) -0.0000 -0.0032 0.0554 0.0399 -0.0069 -0.5226 0.0010 -0.2449 -0.0004 -0.8020 -0.0090 0.0003 -0.0695 0.0515 -0.1070 156. (0.00060) RY*( 4) O 12 s( 0.00%)p 1.00( 34.02%)d 1.94( 65.98%) 0.0000 0.0001 0.0040 -0.0009 -0.0073 -0.1052 -0.0351 -0.5229 0.0152 0.2328 0.5512 -0.3277 -0.1994 0.3904 0.2375 157. (0.00032) RY*( 5) O 12 s( 0.00%)p 1.00( 63.85%)d 0.57( 36.15%) -0.0000 -0.0001 0.0027 -0.0008 0.0076 -0.1502 0.0340 -0.7187 -0.0153 0.3129 -0.4793 0.2501 0.0153 -0.2562 -0.0579 158. (0.00018) RY*( 6) O 12 s( 22.42%)p 0.29( 6.51%)d 3.17( 71.08%) 0.0000 -0.0031 0.2837 0.3791 0.0281 0.2139 -0.0134 -0.0768 -0.0165 -0.1104 0.4250 0.4136 -0.3001 -0.4904 0.1690 159. (0.00016) RY*( 7) O 12 s( 0.01%)p99.99( 2.40%)d99.99( 97.59%) 0.0000 0.0003 0.0090 0.0045 0.0003 -0.0231 -0.0043 -0.1410 0.0006 0.0600 0.4513 0.0194 0.6550 -0.1784 -0.5577 160. (0.00005) RY*( 8) O 12 s( 17.74%)p 0.09( 1.65%)d 4.54( 80.61%) 161. (0.00001) RY*( 9) O 12 s( 67.03%)p 0.00( 0.16%)d 0.49( 32.81%) 162. (0.00002) RY*(10) O 12 s( 1.52%)p 0.98( 1.49%)d63.91( 96.99%) 163. (0.01743) RY*( 1) C 13 s( 18.38%)p 4.42( 81.31%)d 0.02( 0.31%) 0.0000 0.0581 0.4182 -0.0744 -0.0221 0.1799 0.0449 -0.8820 0.0045 -0.0158 -0.0439 -0.0150 0.0050 -0.0234 -0.0193 164. (0.01023) RY*( 2) C 13 s( 1.50%)p52.66( 79.10%)d12.91( 19.40%) 0.0000 0.0171 0.1212 0.0068 -0.0522 0.7409 -0.0103 0.2351 0.0299 -0.4278 -0.3677 0.0383 0.2271 0.0733 -0.0176 165. (0.00270) RY*( 3) C 13 s( 8.54%)p 5.19( 44.30%)d 5.52( 47.16%) 0.0000 -0.0111 0.2740 0.1008 -0.0392 -0.4353 0.0123 0.0361 -0.0422 -0.4988 0.2257 -0.0408 0.6270 0.0818 -0.1384 166. (0.00229) RY*( 4) C 13 s( 3.12%)p 5.24( 16.34%)d25.82( 80.54%) 0.0000 0.0079 0.1515 -0.0905 0.0131 0.3815 0.0143 0.1157 -0.0148 -0.0625 0.8617 -0.0408 -0.1948 0.1013 -0.1141 167. (0.00204) RY*( 5) C 13 s( 26.63%)p 0.33( 8.91%)d 2.42( 64.46%) 0.0000 -0.0066 0.5006 0.1252 -0.0065 -0.1695 0.0404 0.1866 0.0071 -0.1543 -0.1184 -0.3396 -0.4055 0.3327 0.4900 168. (0.00138) RY*( 6) C 13 s( 14.79%)p 2.68( 39.60%)d 3.08( 45.61%) 0.0000 -0.0013 0.3769 0.0764 -0.0027 0.0448 0.0245 0.1692 0.0150 0.6038 -0.1001 0.1617 0.2327 0.5072 -0.3295 169. (0.00049) RY*( 7) C 13 s( 44.95%)p 0.05( 2.16%)d 1.18( 52.88%) 0.0000 -0.0058 0.3935 0.5428 -0.0159 -0.0175 -0.0038 0.1440 0.0117 0.0132 0.0079 0.4391 -0.1913 -0.5409 -0.0824 170. (0.00019) RY*( 8) C 13 s( 70.58%)p 0.10( 7.38%)d 0.31( 22.04%) -0.0000 0.0232 -0.3846 0.7466 0.0068 0.1275 -0.0000 -0.2395 -0.0026 -0.0105 0.1327 0.0470 0.1007 0.3700 0.2314 171. (0.00008) RY*( 9) C 13 s( 1.29%)p15.85( 20.45%)d60.66( 78.26%) 172. (0.00002) RY*(10) C 13 s( 10.26%)p 0.09( 0.94%)d 8.66( 88.81%) 173. (0.00165) RY*( 1) O 14 s( 3.12%)p30.48( 95.19%)d 0.54( 1.69%) -0.0000 0.0066 0.1418 -0.1052 0.0096 -0.8645 -0.0113 -0.1213 -0.0033 0.4354 0.0562 -0.0203 -0.0002 0.1014 0.0549 174. (0.00066) RY*( 2) O 14 s( 73.86%)p 0.33( 24.02%)d 0.03( 2.11%) 0.0000 0.0055 0.8593 -0.0126 -0.0061 0.1422 -0.0157 -0.4531 0.0036 -0.1199 -0.0695 0.0826 0.0795 -0.0062 0.0560 175. (0.00045) RY*( 3) O 14 s( 1.51%)p62.39( 94.08%)d 2.92( 4.41%) 0.0000 -0.0014 0.0791 0.0939 0.0014 0.4205 0.0043 0.0484 0.0059 0.8727 -0.0326 0.1264 -0.0487 0.0120 -0.1566 176. (0.00014) RY*( 4) O 14 s( 22.04%)p 0.33( 7.24%)d 3.21( 70.72%) -0.0000 -0.0194 0.1412 0.4474 -0.0000 -0.1946 0.0487 0.1727 -0.0064 -0.0474 -0.0429 0.0832 -0.1315 -0.7551 -0.3332 177. (0.00008) RY*( 5) O 14 s( 31.57%)p 1.63( 51.53%)d 0.54( 16.90%) 178. (0.00005) RY*( 6) O 14 s( 5.11%)p 2.24( 11.47%)d16.32( 83.42%) 179. (0.00001) RY*( 7) O 14 s( 1.69%)p 1.09( 1.84%)d56.93( 96.46%) 180. (0.00001) RY*( 8) O 14 s( 1.05%)p 0.48( 0.50%)d93.59( 98.44%) 181. (0.00001) RY*( 9) O 14 s( 56.49%)p 0.23( 13.14%)d 0.54( 30.38%) 182. (0.00001) RY*(10) O 14 s( 3.58%)p 0.55( 1.98%)d26.35( 94.44%) 183. (0.00166) RY*( 1) O 15 s( 3.23%)p29.42( 95.12%)d 0.51( 1.65%) -0.0000 0.0065 0.1484 -0.1014 0.0124 -0.6965 0.0011 0.6764 -0.0092 0.0910 -0.0811 0.0665 0.0688 -0.0097 -0.0252 184. (0.00066) RY*( 2) O 15 s( 73.54%)p 0.33( 24.48%)d 0.03( 1.98%) 0.0000 0.0055 0.8575 -0.0058 0.0001 0.2612 0.0144 0.1388 -0.0094 -0.3963 0.0681 0.0037 0.0603 0.0698 0.0817 185. (0.00043) RY*( 3) O 15 s( 1.61%)p58.29( 93.69%)d 2.92( 4.70%) 0.0000 -0.0010 0.0884 0.0909 0.0007 0.5134 0.0010 0.4487 0.0075 0.6870 0.0839 0.0486 -0.1347 0.1215 -0.0684 186. (0.00014) RY*( 4) O 15 s( 22.99%)p 0.28( 6.33%)d 3.07( 70.68%) -0.0000 -0.0194 0.1231 0.4630 -0.0173 -0.2344 -0.0350 -0.0611 0.0301 0.0469 0.4363 -0.3025 -0.5892 -0.2475 0.1285 187. (0.00008) RY*( 5) O 15 s( 31.88%)p 1.67( 53.20%)d 0.47( 14.93%) 188. (0.00005) RY*( 6) O 15 s( 4.12%)p 2.22( 9.16%)d21.02( 86.72%) 189. (0.00001) RY*( 7) O 15 s( 7.39%)p 0.32( 2.33%)d12.21( 90.27%) 190. (0.00001) RY*( 8) O 15 s( 20.40%)p 0.20( 4.18%)d 3.70( 75.42%) 191. (0.00001) RY*( 9) O 15 s( 33.87%)p 0.32( 10.76%)d 1.63( 55.37%) 192. (0.00001) RY*(10) O 15 s( 1.00%)p 1.75( 1.75%)d97.29( 97.25%) 193. (0.00142) RY*( 1) H 16 s(100.00%) -0.0034 1.0000 194. (0.00180) RY*( 1) H 17 s(100.00%) -0.0037 1.0000 195. (0.00129) RY*( 1) H 18 s(100.00%) -0.0022 1.0000 196. (0.00100) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 197. (0.00132) RY*( 1) H 20 s(100.00%) -0.0023 1.0000 198. (0.00104) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 199. (0.00166) RY*( 1) H 22 s(100.00%) -0.0034 1.0000 200. (0.00097) RY*( 1) H 23 s(100.00%) -0.0028 1.0000 201. (0.00127) RY*( 1) H 24 s(100.00%) -0.0020 1.0000 202. (0.00092) RY*( 1) H 25 s(100.00%) -0.0008 1.0000 203. (0.00111) RY*( 1) H 26 s(100.00%) -0.0017 1.0000 204. (0.01886) BD*( 1) C 1 - C 2 ( 51.17%) 0.7153* C 1 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) 0.0003 0.5370 -0.0135 0.0004 -0.1499 -0.0015 -0.7004 -0.0089 -0.4448 -0.0043 0.0050 0.0035 0.0173 -0.0114 -0.0015 ( 48.83%) -0.6988* C 2 s( 32.88%)p 2.04( 67.09%)d 0.00( 0.03%) -0.0001 0.5734 -0.0082 -0.0009 0.1468 0.0006 0.6763 -0.0013 0.4381 0.0037 0.0046 0.0027 0.0129 -0.0102 -0.0009 205. (0.00942) BD*( 1) C 1 - H 24 ( 37.36%) 0.6112* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) -0.0001 0.4866 0.0044 0.0001 -0.5981 0.0059 0.6116 0.0065 -0.1749 0.0142 -0.0196 0.0079 -0.0071 0.0012 -0.0101 ( 62.64%) -0.7914* H 24 s(100.00%) 1.0000 0.0020 206. (0.00505) BD*( 1) C 1 - H 25 ( 37.83%) 0.6151* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) 0.0001 -0.4910 -0.0025 0.0003 0.0177 -0.0030 0.1633 -0.0171 -0.8550 0.0039 -0.0003 0.0009 0.0087 0.0008 -0.0224 ( 62.17%) -0.7885* H 25 s(100.00%) -1.0000 -0.0008 207. (0.00937) BD*( 1) C 1 - H 26 ( 38.02%) 0.6166* C 1 s( 23.36%)p 3.28( 76.58%)d 0.00( 0.06%) 0.0001 -0.4833 -0.0037 0.0001 -0.7865 0.0013 -0.3278 -0.0094 0.1986 -0.0143 -0.0127 0.0111 0.0038 -0.0149 0.0097 ( 61.98%) -0.7873* H 26 s(100.00%) -1.0000 -0.0017 208. (0.01939) BD*( 1) C 2 - C 3 ( 49.11%) 0.7008* C 2 s( 36.93%)p 1.71( 63.03%)d 0.00( 0.03%) 0.0001 -0.6076 0.0103 -0.0018 0.1457 -0.0002 0.7026 0.0077 -0.3376 -0.0386 -0.0063 0.0020 0.0098 0.0133 0.0056 ( 50.89%) -0.7134* C 3 s( 37.54%)p 1.66( 62.42%)d 0.00( 0.04%) -0.0000 -0.6126 0.0117 -0.0037 -0.1496 -0.0089 -0.7273 -0.0346 0.2663 -0.0245 -0.0055 0.0024 0.0136 0.0138 0.0030 209. (0.08300) BD*( 2) C 2 - C 3 ( 51.19%) 0.7155* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0028 -0.0065 0.0001 0.9777 -0.0215 -0.2064 0.0023 -0.0125 -0.0007 -0.0237 0.0083 -0.0015 -0.0113 0.0002 ( 48.81%) -0.6986* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0036 -0.0057 0.0000 0.9773 -0.0179 -0.2087 0.0048 -0.0124 -0.0017 0.0215 -0.0128 0.0025 0.0085 0.0007 210. (0.03120) BD*( 1) C 2 - C 7 ( 50.65%) 0.7117* C 2 s( 30.07%)p 2.32( 69.89%)d 0.00( 0.04%) -0.0001 0.5481 0.0179 -0.0009 0.0036 0.0106 0.0736 0.0328 -0.8319 0.0143 0.0011 0.0011 -0.0007 -0.0025 0.0209 ( 49.35%) -0.7025* C 7 s( 25.62%)p 2.90( 74.33%)d 0.00( 0.05%) 0.0001 0.5062 0.0009 0.0007 0.0052 0.0115 0.0121 0.0308 0.8614 0.0057 -0.0000 -0.0012 -0.0024 0.0005 0.0223 211. (0.02030) BD*( 1) C 3 - C 4 ( 51.23%) 0.7158* C 3 s( 31.42%)p 2.18( 68.53%)d 0.00( 0.05%) -0.0001 0.5605 0.0086 0.0007 -0.1430 -0.0035 -0.6305 -0.0309 -0.5147 0.0374 0.0050 0.0045 0.0167 -0.0094 0.0073 ( 48.77%) -0.6983* C 4 s( 25.29%)p 2.95( 74.66%)d 0.00( 0.05%) 0.0000 0.5029 0.0002 0.0005 0.1277 0.0005 0.5918 -0.0223 0.6150 0.0363 0.0039 0.0037 0.0193 -0.0104 0.0025 212. (0.01593) BD*( 1) C 3 - H 23 ( 37.48%) 0.6122* C 3 s( 30.92%)p 2.23( 69.03%)d 0.00( 0.05%) 0.0004 -0.5561 -0.0013 0.0033 0.0268 0.0007 0.1644 0.0037 -0.8139 0.0085 -0.0002 0.0013 0.0069 0.0007 -0.0207 ( 62.52%) -0.7907* H 23 s(100.00%) -1.0000 -0.0028 213. (0.02179) BD*( 1) C 4 - C 5 ( 48.95%) 0.6996* C 4 s( 25.42%)p 2.93( 74.54%)d 0.00( 0.04%) 0.0000 -0.5041 0.0002 -0.0010 -0.7004 -0.0089 0.0629 0.0421 0.4990 -0.0107 -0.0018 0.0170 0.0015 -0.0114 -0.0014 ( 51.05%) -0.7145* C 5 s( 26.91%)p 2.72( 73.05%)d 0.00( 0.04%) -0.0004 -0.5187 0.0010 -0.0018 0.7000 -0.0017 -0.0215 0.0283 -0.4890 -0.0106 0.0024 0.0168 -0.0011 -0.0124 0.0014 214. (0.02999) BD*( 1) C 4 - C 9 ( 51.61%) 0.7184* C 4 s( 24.54%)p 3.07( 75.41%)d 0.00( 0.05%) 0.0002 0.4953 -0.0028 0.0016 -0.6825 -0.0213 0.2287 -0.0345 -0.4842 -0.0014 -0.0106 0.0157 -0.0077 0.0082 -0.0003 ( 48.39%) -0.6956* C 9 s( 27.94%)p 2.58( 72.03%)d 0.00( 0.03%) 0.0001 0.5286 -0.0030 0.0018 0.6370 -0.0100 -0.2736 -0.0286 0.4886 -0.0045 -0.0059 0.0142 -0.0043 0.0069 0.0021 215. (0.01536) BD*( 1) C 4 - H 22 ( 35.88%) 0.5990* C 4 s( 24.55%)p 3.07( 75.39%)d 0.00( 0.06%) -0.0001 0.4955 0.0010 -0.0022 -0.1613 0.0059 -0.7688 0.0179 0.3694 -0.0086 0.0073 -0.0035 -0.0159 -0.0151 -0.0054 ( 64.12%) -0.8008* H 22 s(100.00%) 1.0000 0.0034 216. (0.01294) BD*( 1) C 5 - C 6 ( 50.10%) 0.7078* C 5 s( 26.84%)p 2.72( 73.12%)d 0.00( 0.05%) 0.0001 0.5179 -0.0094 0.0014 0.1706 0.0248 0.7661 0.0030 -0.3381 -0.0168 0.0046 -0.0018 -0.0127 -0.0153 -0.0065 ( 49.90%) -0.7064* C 6 s( 26.93%)p 2.71( 73.03%)d 0.00( 0.05%) 0.0001 0.5188 -0.0092 0.0014 -0.1522 0.0196 -0.7776 -0.0221 0.3187 -0.0068 0.0078 -0.0035 -0.0131 -0.0132 -0.0057 217. (0.01282) BD*( 1) C 5 - H 20 ( 37.93%) 0.6158* C 5 s( 22.81%)p 3.38( 77.13%)d 0.00( 0.07%) -0.0001 0.4775 0.0047 -0.0013 -0.1156 0.0195 -0.5825 -0.0052 -0.6466 0.0126 0.0044 0.0053 0.0217 -0.0085 0.0080 ( 62.07%) -0.7879* H 20 s(100.00%) 1.0000 0.0023 218. (0.00970) BD*( 1) C 5 - H 21 ( 37.32%) 0.6109* C 5 s( 23.38%)p 3.27( 76.56%)d 0.00( 0.06%) -0.0001 0.4835 0.0031 -0.0012 0.6827 -0.0060 -0.2686 -0.0104 0.4763 -0.0174 -0.0102 0.0187 -0.0068 0.0111 -0.0006 ( 62.68%) -0.7917* H 21 s(100.00%) 1.0000 0.0014 219. (0.02051) BD*( 1) C 6 - C 7 ( 51.24%) 0.7158* C 6 s( 26.86%)p 2.72( 73.10%)d 0.00( 0.04%) 0.0004 0.5182 -0.0010 0.0019 -0.5878 0.0118 0.5650 0.0246 0.2554 -0.0139 -0.0162 -0.0085 0.0069 0.0023 -0.0077 ( 48.76%) -0.6983* C 7 s( 25.24%)p 2.96( 74.72%)d 0.00( 0.04%) -0.0000 0.5024 -0.0010 0.0011 0.6009 0.0244 -0.5466 0.0307 -0.2922 -0.0212 -0.0163 -0.0055 0.0072 -0.0023 -0.0082 220. (0.01221) BD*( 1) C 6 - H 18 ( 37.85%) 0.6152* C 6 s( 22.83%)p 3.38( 77.10%)d 0.00( 0.06%) -0.0001 0.4778 0.0043 -0.0013 0.0012 0.0217 -0.0408 0.0052 -0.8768 0.0086 -0.0001 0.0012 0.0020 0.0005 0.0254 ( 62.15%) -0.7883* H 18 s(100.00%) 1.0000 0.0022 221. (0.00977) BD*( 1) C 6 - H 19 ( 37.39%) 0.6115* C 6 s( 23.30%)p 3.29( 76.63%)d 0.00( 0.06%) 0.0001 -0.4827 -0.0033 0.0012 -0.7938 0.0037 -0.2696 0.0040 -0.2511 0.0213 -0.0124 -0.0117 -0.0045 -0.0156 0.0088 ( 62.61%) -0.7913* H 19 s(100.00%) -1.0000 -0.0014 222. (0.02839) BD*( 1) C 7 - C 8 ( 51.43%) 0.7171* C 7 s( 24.39%)p 3.10( 75.56%)d 0.00( 0.05%) 0.0002 0.4939 -0.0037 0.0017 -0.7814 -0.0089 -0.2521 0.0278 -0.2824 -0.0285 0.0124 0.0082 0.0040 0.0128 -0.0091 ( 48.57%) -0.6969* C 8 s( 27.88%)p 2.59( 72.09%)d 0.00( 0.03%) 0.0001 0.5280 -0.0029 0.0019 0.7548 0.0009 0.2985 0.0179 0.2471 -0.0260 0.0097 0.0096 0.0045 0.0093 -0.0044 223. (0.01606) BD*( 1) C 7 - H 17 ( 35.99%) 0.5999* C 7 s( 24.56%)p 3.07( 75.38%)d 0.00( 0.06%) 0.0001 -0.4956 -0.0016 0.0024 -0.1646 0.0020 -0.7967 0.0195 0.3025 -0.0017 -0.0067 0.0024 0.0132 0.0170 0.0076 ( 64.01%) -0.8001* H 17 s(100.00%) -1.0000 -0.0037 224. (0.02408) BD*( 1) C 8 - C 9 ( 49.90%) 0.7064* C 8 s( 25.44%)p 2.93( 74.51%)d 0.00( 0.05%) 0.0000 -0.5044 0.0038 -0.0010 0.1356 0.0060 0.7975 0.0196 -0.2995 0.0244 -0.0082 0.0055 0.0141 0.0119 0.0052 ( 50.10%) -0.7078* C 9 s( 25.35%)p 2.94( 74.60%)d 0.00( 0.05%) 0.0000 -0.5035 0.0040 -0.0010 -0.1903 0.0024 -0.7565 0.0022 0.3695 0.0311 -0.0029 0.0023 0.0118 0.0160 0.0078 225. (0.07480) BD*( 1) C 8 - C 13 ( 47.52%) 0.6893* C 8 s( 23.73%)p 3.21( 76.21%)d 0.00( 0.06%) -0.0000 -0.4871 -0.0032 -0.0001 0.6401 -0.0004 -0.5224 -0.0117 -0.2806 0.0238 0.0181 0.0123 -0.0081 -0.0075 0.0070 ( 52.48%) -0.7244* C 13 s( 39.03%)p 1.56( 60.91%)d 0.00( 0.06%) -0.0002 -0.6235 -0.0390 -0.0037 -0.6123 0.0031 0.3975 -0.0231 0.2745 0.0164 0.0213 0.0032 -0.0105 -0.0041 0.0041 226. (0.01855) BD*( 1) C 8 - H 16 ( 35.81%) 0.5984* C 8 s( 22.84%)p 3.38( 77.10%)d 0.00( 0.06%) -0.0003 0.4779 0.0004 -0.0015 -0.0386 0.0007 -0.0212 0.0057 -0.8769 0.0116 -0.0007 0.0060 -0.0004 0.0012 0.0233 ( 64.19%) -0.8012* H 16 s(100.00%) 1.0000 0.0034 227. (0.01892) BD*( 1) C 9 - H 10 ( 35.86%) 0.5989* C 9 s( 22.84%)p 3.38( 77.10%)d 0.00( 0.06%) -0.0003 0.4779 0.0007 -0.0015 -0.1620 0.0008 -0.5860 0.0036 -0.6334 0.0123 0.0077 0.0084 0.0195 -0.0062 0.0057 ( 64.14%) -0.8009* H 10 s(100.00%) 1.0000 0.0034 228. (0.07480) BD*( 1) C 9 - C 11 ( 47.50%) 0.6892* C 9 s( 23.77%)p 3.21( 76.17%)d 0.00( 0.07%) 0.0000 0.4875 0.0030 0.0000 -0.7287 -0.0069 0.0890 -0.0236 0.4713 -0.0075 -0.0071 -0.0186 0.0052 0.0148 -0.0033 ( 52.50%) -0.7245* C 11 s( 39.02%)p 1.56( 60.91%)d 0.00( 0.06%) 0.0002 0.6235 0.0386 0.0035 0.6616 -0.0130 -0.1534 -0.0248 -0.3835 0.0052 0.0018 -0.0158 0.0063 0.0178 0.0021 229. (0.11681) BD*( 1) C 11 - O 12 ( 70.00%) 0.8367* C 11 s( 26.40%)p 2.78( 73.41%)d 0.01( 0.20%) -0.0001 0.5137 -0.0093 -0.0063 -0.3713 -0.0443 0.7620 0.0213 -0.1129 0.0181 -0.0262 0.0116 -0.0089 -0.0268 -0.0188 ( 30.00%) -0.5477* O 12 s( 32.10%)p 2.11( 67.69%)d 0.01( 0.21%) -0.0002 0.5665 -0.0013 -0.0010 0.2669 -0.0108 -0.7518 -0.0011 0.2009 0.0051 -0.0353 0.0041 -0.0070 -0.0132 -0.0247 230. (0.01893) BD*( 1) C 11 - O 15 ( 65.70%) 0.8106* C 11 s( 34.16%)p 1.92( 65.73%)d 0.00( 0.10%) -0.0002 0.5824 -0.0496 -0.0035 -0.3198 -0.0356 -0.4645 -0.0288 0.5796 0.0357 0.0185 -0.0129 -0.0205 -0.0032 0.0101 ( 34.30%) -0.5856* O 15 s( 41.39%)p 1.41( 58.24%)d 0.01( 0.37%) 0.0000 0.6432 -0.0128 -0.0013 0.3483 -0.0012 0.5515 -0.0076 -0.3961 0.0042 0.0334 -0.0250 -0.0421 -0.0153 0.0016 231. (0.17470) BD*( 2) C 11 - O 15 ( 67.73%) 0.8230* C 11 s( 0.37%)p99.99( 99.46%)d 0.45( 0.17%) 0.0001 -0.0600 0.0093 0.0014 0.5627 -0.0194 0.4195 -0.0133 0.7075 -0.0292 -0.0229 0.0013 -0.0085 0.0010 0.0327 ( 32.27%) -0.5681* O 15 s( 0.34%)p99.99( 99.32%)d 1.01( 0.34%) -0.0000 -0.0583 0.0028 0.0006 0.5008 -0.0049 0.3249 -0.0035 0.7979 -0.0087 0.0265 0.0017 0.0194 0.0003 -0.0485 232. (0.11629) BD*( 1) O 12 - C 13 ( 30.07%) 0.5483* O 12 s( 32.03%)p 2.12( 67.76%)d 0.01( 0.21%) 0.0002 -0.5660 0.0013 0.0010 -0.5319 0.0089 -0.5204 -0.0080 0.3517 -0.0011 -0.0238 0.0271 0.0153 -0.0207 0.0116 ( 69.93%) -0.8363* C 13 s( 26.43%)p 2.78( 73.37%)d 0.01( 0.20%) 0.0002 -0.5140 0.0095 0.0063 0.6197 0.0459 0.4293 -0.0143 -0.4033 -0.0213 -0.0329 0.0202 0.0197 -0.0086 0.0032 233. (0.01982) BD*( 1) C 13 - O 14 ( 65.72%) 0.8107* C 13 s( 33.99%)p 1.94( 65.91%)d 0.00( 0.10%) -0.0002 0.5809 -0.0496 -0.0037 -0.0479 -0.0188 0.8073 0.0550 0.0416 -0.0018 -0.0058 0.0058 0.0021 -0.0284 -0.0128 ( 34.28%) -0.5855* O 14 s( 41.27%)p 1.41( 58.36%)d 0.01( 0.37%) 0.0000 0.6423 -0.0124 -0.0014 0.0891 0.0020 -0.7364 0.0081 0.1824 -0.0029 -0.0093 0.0038 -0.0162 -0.0514 -0.0272 234. (0.17663) BD*( 2) C 13 - O 14 ( 67.84%) 0.8237* C 13 s( 0.51%)p99.99( 99.32%)d 0.33( 0.17%) 0.0001 -0.0704 0.0120 0.0017 0.4833 -0.0178 0.0353 -0.0085 0.8700 -0.0332 0.0198 -0.0058 0.0351 -0.0031 -0.0041 ( 32.16%) -0.5671* O 14 s( 0.50%)p99.99( 99.16%)d 0.69( 0.34%) 0.0000 -0.0705 0.0033 0.0007 0.4687 -0.0042 0.2066 -0.0022 0.8539 -0.0087 -0.0261 0.0067 -0.0482 0.0156 0.0114 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 24 101.7 134.8 100.6 133.8 1.4 -- -- -- 4. BD ( 1) C 1 - H 26 103.2 22.2 102.2 23.2 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 67.5 258.3 62.6 258.4 5.0 107.3 78.2 5.2 6. BD ( 2) C 2 - C 3 67.5 258.3 89.2 167.9 90.1 89.2 168.0 90.0 7. BD ( 1) C 2 - C 7 178.1 94.2 172.5 82.4 5.7 3.0 68.7 4.8 8. BD ( 1) C 3 - C 4 132.5 257.4 125.2 257.5 7.3 41.9 77.3 5.6 10. BD ( 1) C 4 - C 5 125.3 357.3 124.3 351.6 4.8 54.4 180.6 2.7 11. BD ( 1) C 4 - C 9 124.6 158.7 123.6 164.6 4.9 55.2 334.3 3.7 13. BD ( 1) C 5 - C 6 112.6 78.2 114.1 75.7 2.7 69.0 260.6 2.7 14. BD ( 1) C 5 - H 20 136.7 258.9 136.8 260.7 1.3 -- -- -- 16. BD ( 1) C 6 - C 7 71.8 136.4 73.7 134.3 2.7 111.1 320.5 4.9 17. BD ( 1) C 6 - H 18 177.9 278.2 177.2 302.8 1.2 -- -- -- 19. BD ( 1) C 7 - C 8 107.6 200.0 110.7 195.8 5.0 74.9 22.7 3.6 21. BD ( 1) C 8 - C 9 67.2 258.1 71.7 260.2 4.9 117.3 76.0 4.8 22. BD ( 1) C 8 - C 13 71.1 143.2 72.9 140.1 3.4 112.1 328.4 5.8 25. BD ( 1) C 9 - C 11 58.9 171.1 57.9 174.9 3.4 119.4 344.6 5.8 26. BD ( 1) C 11 - O 12 101.4 111.5 96.1 117.9 8.3 75.5 288.8 4.1 27. BD ( 1) C 11 - O 15 51.3 237.5 44.7 234.2 7.1 121.3 57.5 7.4 28. BD ( 2) C 11 - O 15 51.3 237.5 135.0 216.8 85.7 143.2 212.9 85.7 29. BD ( 1) O 12 - C 13 116.9 41.1 115.2 45.3 4.1 61.6 211.9 8.3 30. BD ( 1) C 13 - O 14 95.4 94.4 87.4 94.4 8.1 76.3 277.1 8.7 31. BD ( 2) C 13 - O 14 95.4 94.4 150.9 183.3 84.7 149.0 203.8 84.9 46. LP ( 1) O 12 -- -- 69.2 158.9 -- -- -- -- 47. LP ( 2) O 12 -- -- 150.7 217.4 -- -- -- -- 48. LP ( 1) O 14 -- -- 93.6 98.3 -- -- -- -- 49. LP ( 2) O 14 -- -- 118.9 2.2 -- -- -- -- 50. LP ( 1) O 15 -- -- 50.8 232.0 -- -- -- -- 51. LP ( 2) O 15 -- -- 100.7 317.9 -- -- -- -- 229. BD*( 1) C 11 - O 12 101.4 111.5 96.1 117.9 8.3 75.5 288.8 4.1 231. BD*( 2) C 11 - O 15 51.3 237.5 135.0 216.8 85.7 143.2 212.9 85.7 232. BD*( 1) O 12 - C 13 116.9 41.1 115.2 45.3 4.1 61.6 211.9 8.3 234. BD*( 2) C 13 - O 14 95.4 94.4 150.9 183.3 84.7 149.0 203.8 84.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 72. RY*( 1) C 3 1.22 1.93 0.043 1. BD ( 1) C 1 - C 2 /112. RY*( 1) C 7 0.91 1.79 0.036 1. BD ( 1) C 1 - C 2 /205. BD*( 1) C 1 - H 24 0.55 1.05 0.021 1. BD ( 1) C 1 - C 2 /207. BD*( 1) C 1 - H 26 0.53 1.05 0.021 1. BD ( 1) C 1 - C 2 /208. BD*( 1) C 2 - C 3 3.64 1.30 0.061 1. BD ( 1) C 1 - C 2 /210. BD*( 1) C 2 - C 7 1.06 1.04 0.030 1. BD ( 1) C 1 - C 2 /211. BD*( 1) C 3 - C 4 2.47 1.04 0.045 1. BD ( 1) C 1 - C 2 /222. BD*( 1) C 7 - C 8 0.53 0.98 0.020 2. BD ( 1) C 1 - H 24 / 63. RY*( 2) C 2 0.61 1.44 0.027 2. BD ( 1) C 1 - H 24 /204. BD*( 1) C 1 - C 2 0.52 0.92 0.019 2. BD ( 1) C 1 - H 24 /208. BD*( 1) C 2 - C 3 2.05 1.16 0.043 2. BD ( 1) C 1 - H 24 /209. BD*( 2) C 2 - C 3 4.04 0.55 0.043 3. BD ( 1) C 1 - H 25 / 63. RY*( 2) C 2 0.51 1.44 0.024 3. BD ( 1) C 1 - H 25 /204. BD*( 1) C 1 - C 2 0.56 0.93 0.020 3. BD ( 1) C 1 - H 25 /210. BD*( 1) C 2 - C 7 4.60 0.90 0.058 4. BD ( 1) C 1 - H 26 / 64. RY*( 3) C 2 0.99 1.40 0.033 4. BD ( 1) C 1 - H 26 /208. BD*( 1) C 2 - C 3 2.09 1.16 0.044 4. BD ( 1) C 1 - H 26 /209. BD*( 2) C 2 - C 3 3.87 0.55 0.042 5. BD ( 1) C 2 - C 3 / 52. RY*( 1) C 1 0.62 1.53 0.028 5. BD ( 1) C 2 - C 3 / 82. RY*( 1) C 4 1.88 1.87 0.053 5. BD ( 1) C 2 - C 3 /112. RY*( 1) C 7 0.93 1.89 0.038 5. BD ( 1) C 2 - C 3 /204. BD*( 1) C 1 - C 2 2.94 1.16 0.052 5. BD ( 1) C 2 - C 3 /210. BD*( 1) C 2 - C 7 2.27 1.14 0.045 5. BD ( 1) C 2 - C 3 /211. BD*( 1) C 3 - C 4 1.59 1.14 0.038 5. BD ( 1) C 2 - C 3 /212. BD*( 1) C 3 - H 23 1.77 1.18 0.041 5. BD ( 1) C 2 - C 3 /215. BD*( 1) C 4 - H 22 1.03 1.16 0.031 5. BD ( 1) C 2 - C 3 /223. BD*( 1) C 7 - H 17 1.08 1.16 0.032 6. BD ( 2) C 2 - C 3 / 53. RY*( 2) C 1 0.66 1.52 0.029 6. BD ( 2) C 2 - C 3 /205. BD*( 1) C 1 - H 24 2.54 0.69 0.038 6. BD ( 2) C 2 - C 3 /207. BD*( 1) C 1 - H 26 2.63 0.68 0.038 6. BD ( 2) C 2 - C 3 /213. BD*( 1) C 4 - C 5 2.09 0.63 0.033 6. BD ( 2) C 2 - C 3 /214. BD*( 1) C 4 - C 9 2.40 0.62 0.035 6. BD ( 2) C 2 - C 3 /217. BD*( 1) C 5 - H 20 0.80 0.69 0.021 6. BD ( 2) C 2 - C 3 /219. BD*( 1) C 6 - C 7 1.84 0.63 0.031 6. BD ( 2) C 2 - C 3 /220. BD*( 1) C 6 - H 18 0.72 0.68 0.020 6. BD ( 2) C 2 - C 3 /222. BD*( 1) C 7 - C 8 2.08 0.62 0.032 6. BD ( 2) C 2 - C 3 /226. BD*( 1) C 8 - H 16 0.68 0.67 0.019 6. BD ( 2) C 2 - C 3 /227. BD*( 1) C 9 - H 10 0.76 0.67 0.020 6. BD ( 2) C 2 - C 3 /231. BD*( 2) C 11 - O 15 0.69 0.27 0.012 6. BD ( 2) C 2 - C 3 /234. BD*( 2) C 13 - O 14 0.61 0.27 0.012 7. BD ( 1) C 2 - C 7 / 52. RY*( 1) C 1 1.07 1.41 0.035 7. BD ( 1) C 2 - C 7 / 72. RY*( 1) C 3 1.19 1.91 0.043 7. BD ( 1) C 2 - C 7 /102. RY*( 1) C 6 0.66 1.74 0.031 7. BD ( 1) C 2 - C 7 /122. RY*( 1) C 8 1.27 1.78 0.043 7. BD ( 1) C 2 - C 7 /204. BD*( 1) C 1 - C 2 0.85 1.04 0.027 7. BD ( 1) C 2 - C 7 /206. BD*( 1) C 1 - H 25 0.96 1.04 0.028 7. BD ( 1) C 2 - C 7 /208. BD*( 1) C 2 - C 3 2.75 1.28 0.053 7. BD ( 1) C 2 - C 7 /212. BD*( 1) C 3 - H 23 3.94 1.07 0.058 7. BD ( 1) C 2 - C 7 /219. BD*( 1) C 6 - C 7 0.91 0.97 0.027 7. BD ( 1) C 2 - C 7 /220. BD*( 1) C 6 - H 18 1.84 1.03 0.039 7. BD ( 1) C 2 - C 7 /222. BD*( 1) C 7 - C 8 0.89 0.97 0.026 7. BD ( 1) C 2 - C 7 /223. BD*( 1) C 7 - H 17 0.70 1.04 0.024 7. BD ( 1) C 2 - C 7 /226. BD*( 1) C 8 - H 16 2.09 1.02 0.041 8. BD ( 1) C 3 - C 4 / 63. RY*( 2) C 2 2.35 1.55 0.054 8. BD ( 1) C 3 - C 4 / 64. RY*( 3) C 2 0.83 1.52 0.032 8. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 5 0.54 1.72 0.028 8. BD ( 1) C 3 - C 4 /132. RY*( 1) C 9 1.01 1.76 0.038 8. BD ( 1) C 3 - C 4 /204. BD*( 1) C 1 - C 2 5.66 1.04 0.069 8. BD ( 1) C 3 - C 4 /208. BD*( 1) C 2 - C 3 2.41 1.28 0.050 8. BD ( 1) C 3 - C 4 /213. BD*( 1) C 4 - C 5 0.81 0.97 0.025 8. BD ( 1) C 3 - C 4 /214. BD*( 1) C 4 - C 9 0.79 0.96 0.025 8. BD ( 1) C 3 - C 4 /215. BD*( 1) C 4 - H 22 0.71 1.04 0.024 8. BD ( 1) C 3 - C 4 /217. BD*( 1) C 5 - H 20 1.96 1.03 0.040 8. BD ( 1) C 3 - C 4 /227. BD*( 1) C 9 - H 10 2.22 1.01 0.042 9. BD ( 1) C 3 - H 23 / 62. RY*( 1) C 2 1.77 1.85 0.051 9. BD ( 1) C 3 - H 23 /208. BD*( 1) C 2 - C 3 2.37 1.19 0.047 9. BD ( 1) C 3 - H 23 /210. BD*( 1) C 2 - C 7 4.60 0.93 0.058 9. BD ( 1) C 3 - H 23 /213. BD*( 1) C 4 - C 5 0.66 0.88 0.022 9. BD ( 1) C 3 - H 23 /214. BD*( 1) C 4 - C 9 0.74 0.87 0.023 10. BD ( 1) C 4 - C 5 / 73. RY*( 2) C 3 1.38 1.44 0.040 10. BD ( 1) C 4 - C 5 /104. RY*( 3) C 6 0.86 1.31 0.030 10. BD ( 1) C 4 - C 5 /132. RY*( 1) C 9 0.63 1.74 0.030 10. BD ( 1) C 4 - C 5 /133. RY*( 2) C 9 0.64 1.41 0.027 10. BD ( 1) C 4 - C 5 /209. BD*( 2) C 2 - C 3 2.03 0.65 0.033 10. BD ( 1) C 4 - C 5 /211. BD*( 1) C 3 - C 4 0.99 1.01 0.028 10. BD ( 1) C 4 - C 5 /212. BD*( 1) C 3 - H 23 1.42 1.05 0.034 10. BD ( 1) C 4 - C 5 /214. BD*( 1) C 4 - C 9 0.72 0.95 0.023 10. BD ( 1) C 4 - C 5 /215. BD*( 1) C 4 - H 22 0.69 1.03 0.024 10. BD ( 1) C 4 - C 5 /216. BD*( 1) C 5 - C 6 0.55 0.96 0.021 10. BD ( 1) C 4 - C 5 /220. BD*( 1) C 6 - H 18 0.68 1.01 0.024 10. BD ( 1) C 4 - C 5 /221. BD*( 1) C 6 - H 19 0.66 1.01 0.023 10. BD ( 1) C 4 - C 5 /228. BD*( 1) C 9 - C 11 2.49 0.96 0.044 11. BD ( 1) C 4 - C 9 / 74. RY*( 3) C 3 1.10 1.45 0.036 11. BD ( 1) C 4 - C 9 / 92. RY*( 1) C 5 1.01 1.72 0.038 11. BD ( 1) C 4 - C 9 /124. RY*( 3) C 8 1.02 1.52 0.036 11. BD ( 1) C 4 - C 9 /143. RY*( 1) C 11 0.74 1.36 0.029 11. BD ( 1) C 4 - C 9 /209. BD*( 2) C 2 - C 3 1.70 0.66 0.030 11. BD ( 1) C 4 - C 9 /211. BD*( 1) C 3 - C 4 0.76 1.02 0.025 11. BD ( 1) C 4 - C 9 /212. BD*( 1) C 3 - H 23 1.33 1.06 0.034 11. BD ( 1) C 4 - C 9 /213. BD*( 1) C 4 - C 5 0.53 0.97 0.020 11. BD ( 1) C 4 - C 9 /215. BD*( 1) C 4 - H 22 0.66 1.04 0.024 11. BD ( 1) C 4 - C 9 /218. BD*( 1) C 5 - H 21 1.58 1.03 0.036 11. BD ( 1) C 4 - C 9 /224. BD*( 1) C 8 - C 9 1.11 0.97 0.029 11. BD ( 1) C 4 - C 9 /226. BD*( 1) C 8 - H 16 0.76 1.01 0.025 11. BD ( 1) C 4 - C 9 /227. BD*( 1) C 9 - H 10 0.84 1.01 0.026 11. BD ( 1) C 4 - C 9 /228. BD*( 1) C 9 - C 11 0.79 0.97 0.025 11. BD ( 1) C 4 - C 9 /229. BD*( 1) C 11 - O 12 1.30 0.94 0.032 11. BD ( 1) C 4 - C 9 /231. BD*( 2) C 11 - O 15 1.90 0.61 0.031 12. BD ( 1) C 4 - H 22 /208. BD*( 1) C 2 - C 3 2.34 1.17 0.047 12. BD ( 1) C 4 - H 22 /211. BD*( 1) C 3 - C 4 0.54 0.91 0.020 12. BD ( 1) C 4 - H 22 /213. BD*( 1) C 4 - C 5 0.56 0.86 0.020 12. BD ( 1) C 4 - H 22 /216. BD*( 1) C 5 - C 6 2.61 0.86 0.043 12. BD ( 1) C 4 - H 22 /224. BD*( 1) C 8 - C 9 2.82 0.86 0.044 13. BD ( 1) C 5 - C 6 / 83. RY*( 2) C 4 0.61 1.59 0.028 13. BD ( 1) C 5 - C 6 /113. RY*( 2) C 7 0.63 1.57 0.028 13. BD ( 1) C 5 - C 6 /215. BD*( 1) C 4 - H 22 1.81 1.03 0.039 13. BD ( 1) C 5 - C 6 /219. BD*( 1) C 6 - C 7 0.50 0.96 0.020 13. BD ( 1) C 5 - C 6 /223. BD*( 1) C 7 - H 17 1.81 1.02 0.038 14. BD ( 1) C 5 - H 20 /102. RY*( 1) C 6 0.70 1.62 0.030 14. BD ( 1) C 5 - H 20 /211. BD*( 1) C 3 - C 4 2.63 0.91 0.044 14. BD ( 1) C 5 - H 20 /219. BD*( 1) C 6 - C 7 0.94 0.85 0.025 14. BD ( 1) C 5 - H 20 /221. BD*( 1) C 6 - H 19 0.76 0.91 0.024 15. BD ( 1) C 5 - H 21 /102. RY*( 1) C 6 0.75 1.62 0.031 15. BD ( 1) C 5 - H 21 /214. BD*( 1) C 4 - C 9 2.97 0.85 0.045 15. BD ( 1) C 5 - H 21 /219. BD*( 1) C 6 - C 7 0.97 0.85 0.026 15. BD ( 1) C 5 - H 21 /220. BD*( 1) C 6 - H 18 0.78 0.91 0.024 16. BD ( 1) C 6 - C 7 / 63. RY*( 2) C 2 0.73 1.54 0.030 16. BD ( 1) C 6 - C 7 / 94. RY*( 3) C 5 0.84 1.30 0.030 16. BD ( 1) C 6 - C 7 /122. RY*( 1) C 8 0.60 1.77 0.029 16. BD ( 1) C 6 - C 7 /123. RY*( 2) C 8 0.69 1.42 0.028 16. BD ( 1) C 6 - C 7 /204. BD*( 1) C 1 - C 2 1.73 1.02 0.038 16. BD ( 1) C 6 - C 7 /209. BD*( 2) C 2 - C 3 2.35 0.65 0.035 16. BD ( 1) C 6 - C 7 /210. BD*( 1) C 2 - C 7 1.19 1.00 0.031 16. BD ( 1) C 6 - C 7 /216. BD*( 1) C 5 - C 6 0.55 0.96 0.021 16. BD ( 1) C 6 - C 7 /217. BD*( 1) C 5 - H 20 0.66 1.01 0.023 16. BD ( 1) C 6 - C 7 /218. BD*( 1) C 5 - H 21 0.66 1.02 0.023 16. BD ( 1) C 6 - C 7 /222. BD*( 1) C 7 - C 8 0.77 0.95 0.024 16. BD ( 1) C 6 - C 7 /223. BD*( 1) C 7 - H 17 0.70 1.02 0.024 16. BD ( 1) C 6 - C 7 /225. BD*( 1) C 8 - C 13 2.52 0.96 0.044 17. BD ( 1) C 6 - H 18 / 92. RY*( 1) C 5 0.71 1.61 0.030 17. BD ( 1) C 6 - H 18 /210. BD*( 1) C 2 - C 7 2.59 0.90 0.043 17. BD ( 1) C 6 - H 18 /213. BD*( 1) C 4 - C 5 0.95 0.86 0.025 17. BD ( 1) C 6 - H 18 /218. BD*( 1) C 5 - H 21 0.74 0.92 0.023 18. BD ( 1) C 6 - H 19 / 92. RY*( 1) C 5 0.76 1.61 0.031 18. BD ( 1) C 6 - H 19 /213. BD*( 1) C 4 - C 5 0.92 0.86 0.025 18. BD ( 1) C 6 - H 19 /217. BD*( 1) C 5 - H 20 0.80 0.91 0.024 18. BD ( 1) C 6 - H 19 /222. BD*( 1) C 7 - C 8 2.96 0.85 0.045 19. BD ( 1) C 7 - C 8 / 64. RY*( 3) C 2 0.63 1.52 0.028 19. BD ( 1) C 7 - C 8 /102. RY*( 1) C 6 0.98 1.73 0.037 19. BD ( 1) C 7 - C 8 /134. RY*( 3) C 9 0.99 1.52 0.035 19. BD ( 1) C 7 - C 8 /163. RY*( 1) C 13 0.76 1.37 0.029 19. BD ( 1) C 7 - C 8 /204. BD*( 1) C 1 - C 2 1.66 1.04 0.037 19. BD ( 1) C 7 - C 8 /209. BD*( 2) C 2 - C 3 1.95 0.66 0.032 19. BD ( 1) C 7 - C 8 /210. BD*( 1) C 2 - C 7 0.91 1.02 0.027 19. BD ( 1) C 7 - C 8 /219. BD*( 1) C 6 - C 7 0.57 0.97 0.021 19. BD ( 1) C 7 - C 8 /221. BD*( 1) C 6 - H 19 1.59 1.03 0.036 19. BD ( 1) C 7 - C 8 /223. BD*( 1) C 7 - H 17 0.67 1.04 0.024 19. BD ( 1) C 7 - C 8 /224. BD*( 1) C 8 - C 9 1.11 0.97 0.029 19. BD ( 1) C 7 - C 8 /225. BD*( 1) C 8 - C 13 0.79 0.97 0.025 19. BD ( 1) C 7 - C 8 /226. BD*( 1) C 8 - H 16 0.82 1.01 0.026 19. BD ( 1) C 7 - C 8 /227. BD*( 1) C 9 - H 10 0.76 1.01 0.025 19. BD ( 1) C 7 - C 8 /232. BD*( 1) O 12 - C 13 1.29 0.94 0.032 19. BD ( 1) C 7 - C 8 /234. BD*( 2) C 13 - O 14 1.91 0.61 0.031 20. BD ( 1) C 7 - H 17 /208. BD*( 1) C 2 - C 3 2.69 1.17 0.050 20. BD ( 1) C 7 - H 17 /210. BD*( 1) C 2 - C 7 0.71 0.91 0.023 20. BD ( 1) C 7 - H 17 /216. BD*( 1) C 5 - C 6 2.57 0.87 0.042 20. BD ( 1) C 7 - H 17 /219. BD*( 1) C 6 - C 7 0.57 0.86 0.020 20. BD ( 1) C 7 - H 17 /222. BD*( 1) C 7 - C 8 0.50 0.85 0.018 20. BD ( 1) C 7 - H 17 /224. BD*( 1) C 8 - C 9 2.77 0.86 0.044 21. BD ( 1) C 8 - C 9 / 83. RY*( 2) C 4 0.62 1.61 0.028 21. BD ( 1) C 8 - C 9 /113. RY*( 2) C 7 0.56 1.59 0.027 21. BD ( 1) C 8 - C 9 /114. RY*( 3) C 7 0.53 1.37 0.024 21. BD ( 1) C 8 - C 9 /214. BD*( 1) C 4 - C 9 0.97 0.97 0.027 21. BD ( 1) C 8 - C 9 /215. BD*( 1) C 4 - H 22 1.79 1.05 0.039 21. BD ( 1) C 8 - C 9 /222. BD*( 1) C 7 - C 8 0.99 0.97 0.028 21. BD ( 1) C 8 - C 9 /223. BD*( 1) C 7 - H 17 1.80 1.04 0.039 21. BD ( 1) C 8 - C 9 /226. BD*( 1) C 8 - H 16 0.83 1.02 0.026 21. BD ( 1) C 8 - C 9 /227. BD*( 1) C 9 - H 10 0.80 1.02 0.026 21. BD ( 1) C 8 - C 9 /229. BD*( 1) C 11 - O 12 0.85 0.94 0.026 21. BD ( 1) C 8 - C 9 /230. BD*( 1) C 11 - O 15 4.12 1.20 0.063 21. BD ( 1) C 8 - C 9 /232. BD*( 1) O 12 - C 13 0.86 0.94 0.026 21. BD ( 1) C 8 - C 9 /233. BD*( 1) C 13 - O 14 4.13 1.19 0.063 22. BD ( 1) C 8 - C 13 /112. RY*( 1) C 7 0.85 1.83 0.035 22. BD ( 1) C 8 - C 13 /132. RY*( 1) C 9 0.55 1.81 0.028 22. BD ( 1) C 8 - C 13 /173. RY*( 1) O 14 1.54 1.92 0.049 22. BD ( 1) C 8 - C 13 /214. BD*( 1) C 4 - C 9 0.82 1.02 0.026 22. BD ( 1) C 8 - C 13 /219. BD*( 1) C 6 - C 7 1.68 1.03 0.037 22. BD ( 1) C 8 - C 13 /222. BD*( 1) C 7 - C 8 0.91 1.02 0.027 22. BD ( 1) C 8 - C 13 /224. BD*( 1) C 8 - C 9 0.65 1.02 0.023 22. BD ( 1) C 8 - C 13 /227. BD*( 1) C 9 - H 10 0.84 1.07 0.027 22. BD ( 1) C 8 - C 13 /228. BD*( 1) C 9 - C 11 0.77 1.03 0.025 22. BD ( 1) C 8 - C 13 /230. BD*( 1) C 11 - O 15 0.52 1.25 0.023 22. BD ( 1) C 8 - C 13 /233. BD*( 1) C 13 - O 14 0.98 1.24 0.031 23. BD ( 1) C 8 - H 16 /113. RY*( 2) C 7 0.56 1.49 0.026 23. BD ( 1) C 8 - H 16 /132. RY*( 1) C 9 0.53 1.67 0.027 23. BD ( 1) C 8 - H 16 /210. BD*( 1) C 2 - C 7 2.39 0.92 0.042 23. BD ( 1) C 8 - H 16 /214. BD*( 1) C 4 - C 9 1.04 0.87 0.027 23. BD ( 1) C 8 - H 16 /228. BD*( 1) C 9 - C 11 0.61 0.88 0.021 23. BD ( 1) C 8 - H 16 /232. BD*( 1) O 12 - C 13 0.82 0.84 0.024 23. BD ( 1) C 8 - H 16 /234. BD*( 2) C 13 - O 14 5.08 0.51 0.047 24. BD ( 1) C 9 - H 10 / 83. RY*( 2) C 4 0.52 1.50 0.025 24. BD ( 1) C 9 - H 10 /122. RY*( 1) C 8 0.53 1.69 0.027 24. BD ( 1) C 9 - H 10 /211. BD*( 1) C 3 - C 4 2.37 0.93 0.042 24. BD ( 1) C 9 - H 10 /222. BD*( 1) C 7 - C 8 1.07 0.87 0.027 24. BD ( 1) C 9 - H 10 /225. BD*( 1) C 8 - C 13 0.60 0.88 0.021 24. BD ( 1) C 9 - H 10 /229. BD*( 1) C 11 - O 12 0.79 0.84 0.024 24. BD ( 1) C 9 - H 10 /231. BD*( 2) C 11 - O 15 5.15 0.51 0.047 25. BD ( 1) C 9 - C 11 / 82. RY*( 1) C 4 0.81 1.80 0.034 25. BD ( 1) C 9 - C 11 /122. RY*( 1) C 8 0.54 1.83 0.028 25. BD ( 1) C 9 - C 11 /183. RY*( 1) O 15 1.54 1.92 0.049 25. BD ( 1) C 9 - C 11 /213. BD*( 1) C 4 - C 5 1.69 1.03 0.037 25. BD ( 1) C 9 - C 11 /214. BD*( 1) C 4 - C 9 0.92 1.02 0.027 25. BD ( 1) C 9 - C 11 /222. BD*( 1) C 7 - C 8 0.83 1.02 0.026 25. BD ( 1) C 9 - C 11 /224. BD*( 1) C 8 - C 9 0.64 1.02 0.023 25. BD ( 1) C 9 - C 11 /225. BD*( 1) C 8 - C 13 0.78 1.03 0.026 25. BD ( 1) C 9 - C 11 /226. BD*( 1) C 8 - H 16 0.87 1.07 0.027 25. BD ( 1) C 9 - C 11 /230. BD*( 1) C 11 - O 15 0.99 1.24 0.031 25. BD ( 1) C 9 - C 11 /233. BD*( 1) C 13 - O 14 0.52 1.24 0.023 26. BD ( 1) C 11 - O 12 /133. RY*( 2) C 9 0.54 1.75 0.027 26. BD ( 1) C 11 - O 12 /164. RY*( 2) C 13 1.57 2.08 0.051 26. BD ( 1) C 11 - O 12 /214. BD*( 1) C 4 - C 9 0.73 1.29 0.028 26. BD ( 1) C 11 - O 12 /233. BD*( 1) C 13 - O 14 3.54 1.51 0.065 26. BD ( 1) C 11 - O 12 /234. BD*( 2) C 13 - O 14 0.62 0.93 0.022 27. BD ( 1) C 11 - O 15 /143. RY*( 1) C 11 1.49 1.84 0.047 27. BD ( 1) C 11 - O 15 /228. BD*( 1) C 9 - C 11 1.15 1.46 0.037 27. BD ( 1) C 11 - O 15 /232. BD*( 1) O 12 - C 13 1.17 1.42 0.037 28. BD ( 2) C 11 - O 15 /214. BD*( 1) C 4 - C 9 0.85 0.76 0.023 28. BD ( 2) C 11 - O 15 /227. BD*( 1) C 9 - H 10 1.14 0.81 0.027 28. BD ( 2) C 11 - O 15 /231. BD*( 2) C 11 - O 15 0.56 0.40 0.014 29. BD ( 1) O 12 - C 13 /123. RY*( 2) C 8 0.54 1.76 0.028 29. BD ( 1) O 12 - C 13 /144. RY*( 2) C 11 1.55 2.09 0.051 29. BD ( 1) O 12 - C 13 /222. BD*( 1) C 7 - C 8 0.74 1.29 0.028 29. BD ( 1) O 12 - C 13 /230. BD*( 1) C 11 - O 15 3.56 1.52 0.066 29. BD ( 1) O 12 - C 13 /231. BD*( 2) C 11 - O 15 0.55 0.93 0.021 30. BD ( 1) C 13 - O 14 /163. RY*( 1) C 13 1.49 1.85 0.047 30. BD ( 1) C 13 - O 14 /225. BD*( 1) C 8 - C 13 1.13 1.46 0.037 30. BD ( 1) C 13 - O 14 /229. BD*( 1) C 11 - O 12 1.16 1.42 0.037 31. BD ( 2) C 13 - O 14 /222. BD*( 1) C 7 - C 8 0.86 0.76 0.023 31. BD ( 2) C 13 - O 14 /226. BD*( 1) C 8 - H 16 1.11 0.81 0.027 31. BD ( 2) C 13 - O 14 /234. BD*( 2) C 13 - O 14 0.57 0.40 0.014 32. CR ( 1) C 1 / 62. RY*( 1) C 2 0.75 11.39 0.083 32. CR ( 1) C 1 / 65. RY*( 4) C 2 0.89 11.27 0.089 32. CR ( 1) C 1 /208. BD*( 1) C 2 - C 3 0.87 10.73 0.086 32. CR ( 1) C 1 /210. BD*( 1) C 2 - C 7 0.68 10.47 0.076 33. CR ( 1) C 2 / 54. RY*( 3) C 1 1.27 10.77 0.105 33. CR ( 1) C 2 / 73. RY*( 2) C 3 1.14 10.89 0.099 33. CR ( 1) C 2 / 74. RY*( 3) C 3 1.61 10.89 0.118 33. CR ( 1) C 2 /113. RY*( 2) C 7 1.03 11.02 0.095 33. CR ( 1) C 2 /208. BD*( 1) C 2 - C 3 1.34 10.71 0.107 33. CR ( 1) C 2 /211. BD*( 1) C 3 - C 4 0.63 10.46 0.073 33. CR ( 1) C 2 /212. BD*( 1) C 3 - H 23 0.95 10.50 0.090 34. CR ( 1) C 3 / 62. RY*( 1) C 2 1.47 11.36 0.115 34. CR ( 1) C 3 / 63. RY*( 2) C 2 2.04 10.98 0.134 34. CR ( 1) C 3 / 83. RY*( 2) C 4 1.16 11.03 0.101 34. CR ( 1) C 3 /204. BD*( 1) C 1 - C 2 1.39 10.47 0.108 34. CR ( 1) C 3 /208. BD*( 1) C 2 - C 3 1.45 10.70 0.112 34. CR ( 1) C 3 /210. BD*( 1) C 2 - C 7 0.84 10.44 0.084 35. CR ( 1) C 4 / 94. RY*( 3) C 5 1.11 10.78 0.097 35. CR ( 1) C 4 /134. RY*( 3) C 9 0.96 10.98 0.091 36. CR ( 1) C 5 / 84. RY*( 3) C 4 0.64 10.80 0.074 36. CR ( 1) C 5 /103. RY*( 2) C 6 0.53 10.95 0.068 36. CR ( 1) C 5 /104. RY*( 3) C 6 0.63 10.78 0.074 37. CR ( 1) C 6 / 94. RY*( 3) C 5 0.68 10.78 0.077 37. CR ( 1) C 6 /114. RY*( 3) C 7 0.59 10.82 0.071 38. CR ( 1) C 7 / 63. RY*( 2) C 2 0.88 11.01 0.088 38. CR ( 1) C 7 /104. RY*( 3) C 6 1.12 10.78 0.098 38. CR ( 1) C 7 /124. RY*( 3) C 8 0.96 10.97 0.092 38. CR ( 1) C 7 /204. BD*( 1) C 1 - C 2 0.60 10.50 0.071 39. CR ( 1) C 8 /114. RY*( 3) C 7 1.27 10.84 0.105 39. CR ( 1) C 8 /133. RY*( 2) C 9 1.27 10.90 0.105 39. CR ( 1) C 8 /163. RY*( 1) C 13 0.59 10.84 0.072 39. CR ( 1) C 8 /164. RY*( 2) C 13 0.81 11.22 0.085 39. CR ( 1) C 8 /233. BD*( 1) C 13 - O 14 0.83 10.66 0.084 40. CR ( 1) C 9 / 84. RY*( 3) C 4 1.37 10.82 0.108 40. CR ( 1) C 9 /123. RY*( 2) C 8 1.22 10.90 0.103 40. CR ( 1) C 9 /143. RY*( 1) C 11 0.59 10.83 0.072 40. CR ( 1) C 9 /144. RY*( 2) C 11 0.79 11.23 0.085 40. CR ( 1) C 9 /230. BD*( 1) C 11 - O 15 0.83 10.66 0.084 41. CR ( 1) C 11 /229. BD*( 1) C 11 - O 12 0.69 10.55 0.078 41. CR ( 1) C 11 /232. BD*( 1) O 12 - C 13 1.00 10.55 0.095 42. CR ( 1) O 12 /144. RY*( 2) C 11 2.51 20.16 0.201 42. CR ( 1) O 12 /164. RY*( 2) C 13 2.51 20.16 0.201 43. CR ( 1) C 13 /229. BD*( 1) C 11 - O 12 1.00 10.55 0.094 43. CR ( 1) C 13 /232. BD*( 1) O 12 - C 13 0.69 10.55 0.078 44. CR ( 1) O 14 /163. RY*( 1) C 13 6.30 19.65 0.316 44. CR ( 1) O 14 /225. BD*( 1) C 8 - C 13 0.71 19.26 0.107 44. CR ( 1) O 14 /232. BD*( 1) O 12 - C 13 0.72 19.22 0.108 45. CR ( 1) O 15 /143. RY*( 1) C 11 6.28 19.64 0.315 45. CR ( 1) O 15 /228. BD*( 1) C 9 - C 11 0.72 19.26 0.107 45. CR ( 1) O 15 /229. BD*( 1) C 11 - O 12 0.72 19.22 0.108 46. LP ( 1) O 12 /144. RY*( 2) C 11 2.73 1.72 0.062 46. LP ( 1) O 12 /164. RY*( 2) C 13 2.74 1.72 0.062 46. LP ( 1) O 12 /225. BD*( 1) C 8 - C 13 4.92 0.94 0.061 46. LP ( 1) O 12 /228. BD*( 1) C 9 - C 11 4.89 0.94 0.061 46. LP ( 1) O 12 /230. BD*( 1) C 11 - O 15 1.26 1.16 0.034 46. LP ( 1) O 12 /233. BD*( 1) C 13 - O 14 1.26 1.15 0.034 47. LP ( 2) O 12 /145. RY*( 3) C 11 0.72 1.74 0.034 47. LP ( 2) O 12 /147. RY*( 5) C 11 0.80 2.34 0.042 47. LP ( 2) O 12 /165. RY*( 3) C 13 0.86 1.86 0.039 47. LP ( 2) O 12 /167. RY*( 5) C 13 0.66 2.28 0.038 47. LP ( 2) O 12 /230. BD*( 1) C 11 - O 15 1.17 0.94 0.032 47. LP ( 2) O 12 /231. BD*( 2) C 11 - O 15 36.28 0.36 0.105 47. LP ( 2) O 12 /233. BD*( 1) C 13 - O 14 1.30 0.94 0.033 47. LP ( 2) O 12 /234. BD*( 2) C 13 - O 14 36.10 0.36 0.104 48. LP ( 1) O 14 /163. RY*( 1) C 13 17.35 1.46 0.142 48. LP ( 1) O 14 /225. BD*( 1) C 8 - C 13 3.04 1.06 0.051 48. LP ( 1) O 14 /232. BD*( 1) O 12 - C 13 1.63 1.03 0.037 49. LP ( 2) O 14 /164. RY*( 2) C 13 1.35 1.42 0.041 49. LP ( 2) O 14 /166. RY*( 4) C 13 1.45 2.57 0.057 49. LP ( 2) O 14 /178. RY*( 6) O 14 0.72 2.13 0.036 49. LP ( 2) O 14 /225. BD*( 1) C 8 - C 13 17.99 0.64 0.098 49. LP ( 2) O 14 /232. BD*( 1) O 12 - C 13 37.87 0.60 0.136 50. LP ( 1) O 15 /143. RY*( 1) C 11 17.37 1.45 0.142 50. LP ( 1) O 15 /228. BD*( 1) C 9 - C 11 3.04 1.06 0.051 50. LP ( 1) O 15 /229. BD*( 1) C 11 - O 12 1.64 1.03 0.037 51. LP ( 2) O 15 /144. RY*( 2) C 11 1.37 1.42 0.041 51. LP ( 2) O 15 /146. RY*( 4) C 11 1.44 2.57 0.057 51. LP ( 2) O 15 /188. RY*( 6) O 15 0.73 2.16 0.037 51. LP ( 2) O 15 /228. BD*( 1) C 9 - C 11 18.01 0.64 0.098 51. LP ( 2) O 15 /229. BD*( 1) C 11 - O 12 38.01 0.60 0.136 229. BD*( 1) C 11 - O 12 /144. RY*( 2) C 11 2.24 0.82 0.152 229. BD*( 1) C 11 - O 12 /146. RY*( 4) C 11 0.65 1.97 0.131 229. BD*( 1) C 11 - O 12 /149. RY*( 7) C 11 0.70 1.84 0.132 229. BD*( 1) C 11 - O 12 /157. RY*( 5) O 12 1.00 1.20 0.128 229. BD*( 1) C 11 - O 12 /213. BD*( 1) C 4 - C 5 0.60 0.04 0.016 229. BD*( 1) C 11 - O 12 /214. BD*( 1) C 4 - C 9 2.91 0.03 0.030 229. BD*( 1) C 11 - O 12 /224. BD*( 1) C 8 - C 9 8.80 0.03 0.056 229. BD*( 1) C 11 - O 12 /225. BD*( 1) C 8 - C 13 4.71 0.04 0.038 229. BD*( 1) C 11 - O 12 /230. BD*( 1) C 11 - O 15 1.21 0.25 0.060 231. BD*( 2) C 11 - O 15 /151. RY*( 9) C 11 0.54 1.79 0.094 231. BD*( 2) C 11 - O 15 /185. RY*( 3) O 15 0.62 1.13 0.080 231. BD*( 2) C 11 - O 15 /214. BD*( 1) C 4 - C 9 0.85 0.36 0.049 231. BD*( 2) C 11 - O 15 /227. BD*( 1) C 9 - H 10 0.84 0.41 0.053 231. BD*( 2) C 11 - O 15 /230. BD*( 1) C 11 - O 15 0.61 0.58 0.054 232. BD*( 1) O 12 - C 13 /157. RY*( 5) O 12 1.00 1.20 0.129 232. BD*( 1) O 12 - C 13 /164. RY*( 2) C 13 2.23 0.82 0.151 232. BD*( 1) O 12 - C 13 /166. RY*( 4) C 13 0.65 1.97 0.131 232. BD*( 1) O 12 - C 13 /169. RY*( 7) C 13 0.70 1.84 0.132 232. BD*( 1) O 12 - C 13 /219. BD*( 1) C 6 - C 7 0.61 0.03 0.016 232. BD*( 1) O 12 - C 13 /222. BD*( 1) C 7 - C 8 2.96 0.03 0.029 232. BD*( 1) O 12 - C 13 /224. BD*( 1) C 8 - C 9 8.56 0.03 0.056 232. BD*( 1) O 12 - C 13 /228. BD*( 1) C 9 - C 11 4.40 0.04 0.038 232. BD*( 1) O 12 - C 13 /233. BD*( 1) C 13 - O 14 1.22 0.25 0.060 234. BD*( 2) C 13 - O 14 /171. RY*( 9) C 13 0.55 1.80 0.094 234. BD*( 2) C 13 - O 14 /175. RY*( 3) O 14 0.64 1.12 0.080 234. BD*( 2) C 13 - O 14 /222. BD*( 1) C 7 - C 8 0.85 0.36 0.049 234. BD*( 2) C 13 - O 14 /226. BD*( 1) C 8 - H 16 0.85 0.41 0.053 234. BD*( 2) C 13 - O 14 /233. BD*( 1) C 13 - O 14 0.91 0.58 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C11H12O3) 1. BD ( 1) C 1 - C 2 1.98361 -0.63074 208(g),211(v),72(v),210(g) 112(v),205(g),222(v),207(g) 2. BD ( 1) C 1 - H 24 1.97799 -0.49248 209(v),208(v),63(v),204(g) 3. BD ( 1) C 1 - H 25 1.98923 -0.49519 210(v),204(g),63(v) 4. BD ( 1) C 1 - H 26 1.97848 -0.49505 209(v),208(v),64(v) 5. BD ( 1) C 2 - C 3 1.97802 -0.73055 204(g),210(g),82(v),212(g) 211(g),223(v),215(v),112(v) 52(v) 6. BD ( 2) C 2 - C 3 1.94045 -0.26809 207(v),205(v),214(v),213(v) 222(v),219(v),217(r),227(r) 220(r),231(r),226(r),53(v) 234(r) 7. BD ( 1) C 2 - C 7 1.96536 -0.61320 212(v),208(g),226(v),220(v) 122(v),72(v),52(v),206(v) 219(g),222(g),204(g),223(g) 102(v) 8. BD ( 1) C 3 - C 4 1.97032 -0.60923 204(v),208(g),63(v),227(v) 217(v),132(v),64(v),213(g) 214(g),215(g),92(v) 9. BD ( 1) C 3 - H 23 1.98203 -0.51798 210(v),208(g),62(v),214(v) 213(v) 10. BD ( 1) C 4 - C 5 1.96905 -0.59388 228(v),209(v),212(v),73(v) 211(g),104(v),214(g),215(g) 220(v),221(v),133(v),132(v) 216(g) 11. BD ( 1) C 4 - C 9 1.95721 -0.60843 231(v),209(v),218(v),212(v) 229(v),74(v),224(g),124(v) 92(v),227(g),228(g),211(g) 226(v),143(v),215(g),213(g) 12. BD ( 1) C 4 - H 22 1.97792 -0.49878 224(v),216(v),208(v),213(g) 211(g) 13. BD ( 1) C 5 - C 6 1.98513 -0.59615 223(v),215(v),113(v),83(v) 14. BD ( 1) C 5 - H 20 1.98246 -0.49399 211(v),219(v),221(v),102(v) 15. BD ( 1) C 5 - H 21 1.98274 -0.49205 214(v),219(v),220(v),102(v) 16. BD ( 1) C 6 - C 7 1.96750 -0.59480 225(v),209(v),204(v),210(g) 94(v),222(g),63(v),223(g) 123(v),218(v),217(v),122(v) 216(g) 17. BD ( 1) C 6 - H 18 1.98227 -0.49530 210(v),213(v),218(v),92(v) 18. BD ( 1) C 6 - H 19 1.98266 -0.49368 222(v),213(v),217(v),92(v) 19. BD ( 1) C 7 - C 8 1.95563 -0.60959 234(v),209(v),204(v),221(v) 232(v),224(g),134(v),102(v) 210(g),226(g),225(g),163(v) 227(v),223(g),64(v),219(g) 20. BD ( 1) C 7 - H 17 1.97767 -0.50185 224(v),208(v),216(v),210(g) 219(g) 21. BD ( 1) C 8 - C 9 1.96776 -0.61735 233(v),230(v),223(v),215(v) 222(g),214(g),232(v),229(v) 226(g),227(g),83(v),113(v) 114(v) 22. BD ( 1) C 8 - C 13 1.98211 -0.66435 219(v),173(v),233(g),222(g) 112(v),227(v),214(v),228(v) 224(g),132(v),230(r) 23. BD ( 1) C 8 - H 16 1.95837 -0.51570 234(v),210(v),214(v),232(v) 228(v),113(v),132(v) 24. BD ( 1) C 9 - H 10 1.95856 -0.51458 231(v),211(v),222(v),229(v) 225(v),122(v),83(v) 25. BD ( 1) C 9 - C 11 1.98215 -0.66275 213(v),183(v),230(g),214(g) 226(v),222(v),82(v),225(v) 224(g),122(v),233(r) 26. BD ( 1) C 11 - O 12 1.98762 -0.93642 233(v),164(v),214(v),234(v) 133(v) 27. BD ( 1) C 11 - O 15 1.99609 -1.09534 143(g),232(v),228(g) 28. BD ( 2) C 11 - O 15 1.99090 -0.40150 227(v),214(v),231(g) 29. BD ( 1) O 12 - C 13 1.98767 -0.93680 230(v),144(v),222(v),231(v) 123(v) 30. BD ( 1) C 13 - O 14 1.99610 -1.09515 163(g),229(v),225(g) 31. BD ( 2) C 13 - O 14 1.99060 -0.40641 226(v),222(v),234(g) 32. CR ( 1) C 1 1.99933 -10.06091 65(v),208(v),62(v),210(v) 33. CR ( 1) C 2 1.99894 -10.04575 74(v),208(g),54(v),73(v) 113(v),212(v),211(v) 34. CR ( 1) C 3 1.99885 -10.03553 63(v),62(v),208(g),204(v) 83(v),210(v) 35. CR ( 1) C 4 1.99914 -10.06858 94(v),134(v),72(v) 36. CR ( 1) C 5 1.99930 -10.06596 84(v),104(v),103(v) 37. CR ( 1) C 6 1.99930 -10.06755 94(v),114(v) 38. CR ( 1) C 7 1.99908 -10.06730 104(v),124(v),63(v),204(v) 39. CR ( 1) C 8 1.99906 -10.08116 114(v),133(v),233(v),164(v) 163(v) 40. CR ( 1) C 9 1.99906 -10.07976 84(v),123(v),230(v),144(v) 143(v) 41. CR ( 1) C 11 1.99930 -10.22100 232(v),229(g),228(g) 42. CR ( 1) O 12 1.99966 -19.01358 164(v),144(v) 43. CR ( 1) C 13 1.99930 -10.22249 229(v),232(g),225(g) 44. CR ( 1) O 14 1.99978 -18.89560 163(v),232(v),225(v) 45. CR ( 1) O 15 1.99978 -18.89349 143(v),229(v),228(v) 46. LP ( 1) O 12 1.96039 -0.57381 225(v),228(v),164(v),144(v) 230(v),233(v) 47. LP ( 2) O 12 1.71269 -0.36100 231(v),234(v),233(v),230(v) 165(v),147(v),145(v),167(v) 48. LP ( 1) O 14 1.97658 -0.69995 163(v),225(v),232(v) 49. LP ( 2) O 14 1.83775 -0.27426 232(v),225(v),166(v),164(v) 178(g) 50. LP ( 1) O 15 1.97687 -0.69793 143(v),228(v),229(v) 51. LP ( 2) O 15 1.83680 -0.27196 229(v),228(v),146(v),144(v) 188(g) 52. RY*( 1) C 1 0.00294 0.80044 53. RY*( 2) C 1 0.00091 1.24791 54. RY*( 3) C 1 0.00061 0.72563 55. RY*( 4) C 1 0.00005 1.39848 56. RY*( 5) C 1 0.00003 1.39983 57. RY*( 6) C 1 0.00000 4.21971 58. RY*( 7) C 1 0.00000 1.92679 59. RY*( 8) C 1 0.00001 1.92590 60. RY*( 9) C 1 0.00001 2.01649 61. RY*( 10) C 1 0.00001 2.07726 62. RY*( 1) C 2 0.00401 1.32946 63. RY*( 2) C 2 0.00389 0.94445 64. RY*( 3) C 2 0.00384 0.90750 65. RY*( 4) C 2 0.00087 1.20466 66. RY*( 5) C 2 0.00042 1.96351 67. RY*( 6) C 2 0.00030 2.37035 68. RY*( 7) C 2 0.00012 2.26246 69. RY*( 8) C 2 0.00007 1.87062 70. RY*( 9) C 2 0.00003 2.29376 71. RY*( 10) C 2 0.00003 4.23305 72. RY*( 1) C 3 0.00386 1.29485 73. RY*( 2) C 3 0.00238 0.84189 74. RY*( 3) C 3 0.00220 0.84219 75. RY*( 4) C 3 0.00085 1.18533 76. RY*( 5) C 3 0.00010 2.41233 77. RY*( 6) C 3 0.00007 1.84113 78. RY*( 7) C 3 0.00004 2.72757 79. RY*( 8) C 3 0.00002 1.93012 80. RY*( 9) C 3 0.00002 2.26070 81. RY*( 10) C 3 0.00001 3.59400 82. RY*( 1) C 4 0.00417 1.13785 83. RY*( 2) C 4 0.00298 0.99015 84. RY*( 3) C 4 0.00169 0.73688 85. RY*( 4) C 4 0.00063 2.02685 86. RY*( 5) C 4 0.00059 1.90207 87. RY*( 6) C 4 0.00035 2.11731 88. RY*( 7) C 4 0.00016 2.16207 89. RY*( 8) C 4 0.00010 2.17525 90. RY*( 9) C 4 0.00003 2.01473 91. RY*( 10) C 4 0.00002 4.26360 92. RY*( 1) C 5 0.00422 1.11182 93. RY*( 2) C 5 0.00184 0.88130 94. RY*( 3) C 5 0.00105 0.70753 95. RY*( 4) C 5 0.00063 1.65042 96. RY*( 5) C 5 0.00034 1.91722 97. RY*( 6) C 5 0.00015 2.12270 98. RY*( 7) C 5 0.00005 1.99179 99. RY*( 8) C 5 0.00003 2.27767 100. RY*( 9) C 5 0.00001 2.08558 101. RY*( 10) C 5 0.00001 3.82591 102. RY*( 1) C 6 0.00432 1.12369 103. RY*( 2) C 6 0.00186 0.88555 104. RY*( 3) C 6 0.00105 0.71759 105. RY*( 4) C 6 0.00061 1.65970 106. RY*( 5) C 6 0.00033 1.90710 107. RY*( 6) C 6 0.00014 2.15779 108. RY*( 7) C 6 0.00005 1.94708 109. RY*( 8) C 6 0.00002 2.31200 110. RY*( 9) C 6 0.00001 2.10579 111. RY*( 10) C 6 0.00001 3.79245 112. RY*( 1) C 7 0.00426 1.16407 113. RY*( 2) C 7 0.00260 0.97536 114. RY*( 3) C 7 0.00167 0.75556 115. RY*( 4) C 7 0.00059 1.97579 116. RY*( 5) C 7 0.00053 1.97085 117. RY*( 6) C 7 0.00039 2.12389 118. RY*( 7) C 7 0.00015 2.17595 119. RY*( 8) C 7 0.00010 2.18321 120. RY*( 9) C 7 0.00004 2.23625 121. RY*( 10) C 7 0.00001 4.06610 122. RY*( 1) C 8 0.00423 1.17124 123. RY*( 2) C 8 0.00293 0.82370 124. RY*( 3) C 8 0.00229 0.90745 125. RY*( 4) C 8 0.00090 1.75147 126. RY*( 5) C 8 0.00042 2.11110 127. RY*( 6) C 8 0.00026 2.06936 128. RY*( 7) C 8 0.00023 2.13396 129. RY*( 8) C 8 0.00012 2.13125 130. RY*( 9) C 8 0.00008 2.29218 131. RY*( 10) C 8 0.00003 4.18525 132. RY*( 1) C 9 0.00410 1.14977 133. RY*( 2) C 9 0.00288 0.81715 134. RY*( 3) C 9 0.00230 0.91006 135. RY*( 4) C 9 0.00091 1.74376 136. RY*( 5) C 9 0.00042 2.11351 137. RY*( 6) C 9 0.00027 2.10775 138. RY*( 7) C 9 0.00024 2.08518 139. RY*( 8) C 9 0.00012 2.14847 140. RY*( 9) C 9 0.00009 2.27330 141. RY*( 10) C 9 0.00003 4.19341 142. RY*( 1) H 10 0.00142 0.63369 143. RY*( 1) C 11 0.01745 0.74950 144. RY*( 2) C 11 0.01026 1.14938 145. RY*( 3) C 11 0.00274 1.38130 146. RY*( 4) C 11 0.00228 2.29436 147. RY*( 5) C 11 0.00208 1.97919 148. RY*( 6) C 11 0.00136 1.51749 149. RY*( 7) C 11 0.00051 2.16877 150. RY*( 8) C 11 0.00019 3.72440 151. RY*( 9) C 11 0.00008 1.78825 152. RY*( 10) C 11 0.00003 2.37488 153. RY*( 1) O 12 0.00185 1.86529 154. RY*( 2) O 12 0.00134 1.18275 155. RY*( 3) O 12 0.00094 1.09583 156. RY*( 4) O 12 0.00060 2.31234 157. RY*( 5) O 12 0.00032 1.53092 158. RY*( 6) O 12 0.00018 2.26418 159. RY*( 7) O 12 0.00016 1.85100 160. RY*( 8) O 12 0.00005 2.21047 161. RY*( 9) O 12 0.00001 3.54832 162. RY*( 10) O 12 0.00002 1.78872 163. RY*( 1) C 13 0.01743 0.75734 164. RY*( 2) C 13 0.01023 1.14365 165. RY*( 3) C 13 0.00270 1.49831 166. RY*( 4) C 13 0.00229 2.29446 167. RY*( 5) C 13 0.00204 1.92236 168. RY*( 6) C 13 0.00138 1.47747 169. RY*( 7) C 13 0.00049 2.16215 170. RY*( 8) C 13 0.00019 3.73463 171. RY*( 9) C 13 0.00008 1.79405 172. RY*( 10) C 13 0.00002 2.36624 173. RY*( 1) O 14 0.00165 1.25217 174. RY*( 2) O 14 0.00066 2.46811 175. RY*( 3) O 14 0.00045 1.12162 176. RY*( 4) O 14 0.00014 2.57074 177. RY*( 5) O 14 0.00008 1.32021 178. RY*( 6) O 14 0.00005 1.85525 179. RY*( 7) O 14 0.00001 1.79636 180. RY*( 8) O 14 0.00001 1.89717 181. RY*( 9) O 14 0.00001 3.10291 182. RY*( 10) O 14 0.00001 1.91074 183. RY*( 1) O 15 0.00166 1.25291 184. RY*( 2) O 15 0.00066 2.44186 185. RY*( 3) O 15 0.00043 1.12543 186. RY*( 4) O 15 0.00014 2.60069 187. RY*( 5) O 15 0.00008 1.29275 188. RY*( 6) O 15 0.00005 1.88308 189. RY*( 7) O 15 0.00001 2.00857 190. RY*( 8) O 15 0.00001 2.34623 191. RY*( 9) O 15 0.00001 2.51641 192. RY*( 10) O 15 0.00001 1.82589 193. RY*( 1) H 16 0.00142 0.63253 194. RY*( 1) H 17 0.00180 0.64022 195. RY*( 1) H 18 0.00129 0.65220 196. RY*( 1) H 19 0.00100 0.64768 197. RY*( 1) H 20 0.00132 0.65400 198. RY*( 1) H 21 0.00104 0.64570 199. RY*( 1) H 22 0.00166 0.63390 200. RY*( 1) H 23 0.00097 0.57176 201. RY*( 1) H 24 0.00127 0.68460 202. RY*( 1) H 25 0.00092 0.65897 203. RY*( 1) H 26 0.00111 0.66068 204. BD*( 1) C 1 - C 2 0.01886 0.43003 205. BD*( 1) C 1 - H 24 0.00942 0.42412 206. BD*( 1) C 1 - H 25 0.00505 0.42215 207. BD*( 1) C 1 - H 26 0.00937 0.41470 208. BD*( 1) C 2 - C 3 0.01939 0.66718 209. BD*( 2) C 2 - C 3 0.08300 0.05461 210. BD*( 1) C 2 - C 7 0.03120 0.40798 211. BD*( 1) C 3 - C 4 0.02030 0.41178 212. BD*( 1) C 3 - H 23 0.01593 0.45181 213. BD*( 1) C 4 - C 5 0.02179 0.36381 214. BD*( 1) C 4 - C 9 0.02999 0.35528 215. BD*( 1) C 4 - H 22 0.01536 0.43208 216. BD*( 1) C 5 - C 6 0.01294 0.36589 217. BD*( 1) C 5 - H 20 0.01282 0.41780 218. BD*( 1) C 5 - H 21 0.00970 0.42219 219. BD*( 1) C 6 - C 7 0.02051 0.36083 220. BD*( 1) C 6 - H 18 0.01221 0.41684 221. BD*( 1) C 6 - H 19 0.00977 0.41988 222. BD*( 1) C 7 - C 8 0.02839 0.35273 223. BD*( 1) C 7 - H 17 0.01606 0.42731 224. BD*( 1) C 8 - C 9 0.02408 0.35822 225. BD*( 1) C 8 - C 13 0.07480 0.36405 226. BD*( 1) C 8 - H 16 0.01855 0.40329 227. BD*( 1) C 9 - H 10 0.01892 0.40440 228. BD*( 1) C 9 - C 11 0.07480 0.36560 229. BD*( 1) C 11 - O 12 0.11681 0.32715 232(g),224(v),225(v),214(v) 144(g),230(g),157(g),149(g) 146(g),213(r) 230. BD*( 1) C 11 - O 15 0.01893 0.58179 231. BD*( 2) C 11 - O 15 0.17470 -0.00267 234(r),227(v),214(v),185(g) 230(g),151(g) 232. BD*( 1) O 12 - C 13 0.11629 0.32627 229(g),224(v),228(v),222(v) 164(g),233(g),157(g),169(g) 166(g),219(r) 233. BD*( 1) C 13 - O 14 0.01982 0.57731 234. BD*( 2) C 13 - O 14 0.17663 -0.00278 231(r),233(g),226(v),222(v) 175(g),171(g) ------------------------------- Total Lewis 100.57457 ( 98.6025%) Valence non-Lewis 1.23639 ( 1.2121%) Rydberg non-Lewis 0.18904 ( 0.1853%) ------------------------------- Total unit 1 102.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C11H12O3\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C11H12O3\\0,1\C\C,1,1.500640015\C,2,1.340195108,1,125.117173\C,3,1 .50931639,2,115.0131799,1,179.7801995,0\C,4,1.54178305,3,106.6893125,2 ,58.02999474,0\C,5,1.545126217,4,109.9372093,3,-54.81502585,0\C,2,1.51 1409716,3,114.2722788,4,-0.16608234,0\C,7,1.540308884,2,107.1231793,3, 57.55803973,0\C,4,1.540162376,3,106.9287936,2,-57.39421486,0\H,9,1.116 786305,4,110.6104875,3,178.3858288,0\C,9,1.514057541,4,113.3543215,3,- 61.12525383,0\O,11,1.362567771,9,108.859592,4,127.8017248,0\C,8,1.5138 83861,7,113.3004316,2,61.37870213,0\O,13,1.211945207,8,126.1250687,7,5 1.76977508,0\O,11,1.211861734,9,126.122918,4,-51.34382619,0\H,8,1.1167 4982,7,110.5524206,2,-178.2364012,0\H,7,1.11646956,2,111.7989433,3,-17 9.9659893,0\H,6,1.115974456,7,109.80847,2,177.3156489,0\H,6,1.11650371 ,7,109.3719992,2,-65.95593147,0\H,5,1.11601844,6,110.664978,7,121.2436 848,0\H,5,1.116523215,6,110.2364851,7,-120.9395626,0\H,4,1.116811864,3 ,111.5768511,2,-179.7945505,0\H,3,1.102214913,2,123.5532789,1,0.048362 29,0\H,1,1.113362235,2,110.0283843,3,-119.6673189,0\H,1,1.113542143,2, 111.9317188,3,0.53691785,0\H,1,1.113363457,2,109.9561636,3,120.7042411 ,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-652.0711937\RMSD=7.378e-09\ Dipole=-0.4783806,-1.6131141,0.4952445\Quadrupole=-0.8821112,-3.020148 9,3.9022601,-1.4233024,-4.9875319,1.6873948\PG=C01 [X(C11H12O3)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 5 minutes 18.7 seconds. Elapsed time: 0 days 0 hours 5 minutes 19.6 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:23:10 2019.