Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265160/Gau-9509.inp" -scrdir="/scratch/webmo-13362/265160/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9510. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 1-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------------------------ trans Benzylideneacetone ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51217 B2 1.48537 B3 1.34895 B4 1.46267 B5 1.40547 B6 1.39407 B7 1.39637 B8 1.39827 B9 1.40645 B10 1.08762 B11 1.0875 B12 1.08729 B13 1.08737 B14 1.08866 B15 1.09124 B16 1.08833 B17 1.23268 B18 1.09046 B19 1.09521 B20 1.09521 A1 116.36649 A2 120.37703 A3 126.67721 A4 118.78752 A5 120.82647 A6 120.05363 A7 119.65507 A8 118.58141 A9 119.86675 A10 119.68772 A11 120.2022 A12 120.11636 A13 119.99585 A14 117.0703 A15 121.70997 A16 122.03303 A17 109.51661 A18 110.20894 A19 110.24183 D1 179.79433 D2 179.93921 D3 161.41569 D4 -178.85604 D5 -0.53764 D6 -0.26219 D7 1.20658 D8 177.43231 D9 179.68609 D10 -179.66983 D11 179.5368 D12 179.97887 D13 -17.20005 D14 -0.9245 D15 -0.09259 D16 -179.9993 D17 -59.18465 D18 59.1728 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 1.512169 3 6 0 1.330848 0.000000 2.171838 4 6 0 1.425197 0.004178 3.517475 5 6 0 2.656505 0.003509 4.306955 6 6 0 2.597135 0.400668 5.653837 7 6 0 3.748553 0.438694 6.438829 8 6 0 4.979525 0.068967 5.893074 9 6 0 5.048812 -0.343925 4.558958 10 6 0 3.899672 -0.380315 3.772807 11 1 0 3.962590 -0.731226 2.745277 12 1 0 6.002216 -0.648556 4.133671 13 1 0 5.878210 0.092591 6.504632 14 1 0 3.684826 0.753770 7.477592 15 1 0 1.637858 0.688794 6.080387 16 1 0 0.482886 0.031960 4.067106 17 1 0 2.214349 0.010504 1.536404 18 8 0 -1.049903 0.002062 2.158084 19 1 0 -1.027807 0.000013 -0.364301 20 1 0 0.526510 0.882691 -0.378336 21 1 0 0.526578 -0.882389 -0.378923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512169 0.000000 3 C 2.547162 1.485368 0.000000 4 C 3.795239 2.460174 1.348948 0.000000 5 C 5.060325 3.855886 2.513186 1.462668 0.000000 6 C 6.234703 4.905004 3.726706 2.468742 1.405472 7 C 7.463419 6.206133 4.923918 3.757805 2.434511 8 C 7.715487 6.632703 5.212024 4.275618 2.813624 9 C 6.811232 5.906920 4.431690 3.786350 2.430503 10 C 5.439316 4.523557 3.050672 2.517153 1.406449 11 H 4.875793 4.213949 2.790984 2.752358 2.164378 12 H 7.316725 6.581755 5.107944 4.664211 3.413063 13 H 8.767677 7.712757 6.281734 5.362858 3.900911 14 H 8.370215 7.052119 5.853240 4.620643 3.416618 15 H 6.334676 4.901595 3.980635 2.661285 2.156924 16 H 4.095797 2.600366 2.076560 1.091245 2.186997 17 H 2.695179 2.214507 1.088329 2.132474 2.805619 18 O 2.399922 1.232683 2.380791 2.823839 4.284286 19 H 1.090460 2.139515 3.463416 4.591888 5.949353 20 H 1.095215 2.151828 2.815935 4.093503 5.221282 21 H 1.095207 2.152237 2.816353 4.095783 5.222916 6 7 8 9 10 6 C 0.000000 7 C 1.394067 0.000000 8 C 2.417238 1.396365 0.000000 9 C 2.786377 2.416005 1.398266 0.000000 10 C 2.417604 2.793078 2.421460 1.392795 0.000000 11 H 3.406666 3.880316 3.403394 2.149260 1.087620 12 H 3.873804 3.402185 2.157832 1.087497 2.150085 13 H 3.403560 2.158601 1.087289 2.159652 3.406041 14 H 2.152635 1.087366 2.157753 3.403501 3.880430 15 H 1.088657 2.155474 3.403823 3.875031 3.403487 16 H 2.669028 4.056487 4.853379 4.607698 3.454129 17 H 4.153553 5.154696 5.160444 4.158801 2.827464 18 O 5.067550 6.445200 7.092857 6.563400 5.220329 19 H 7.036954 8.323979 8.674534 7.828286 6.445182 20 H 6.395854 7.553306 7.734473 6.806810 5.495944 21 H 6.505970 7.655595 7.750598 6.717381 5.372775 11 12 13 14 15 11 H 0.000000 12 H 2.468714 0.000000 13 H 4.298957 2.487194 0.000000 14 H 4.967613 4.303328 2.488925 0.000000 15 H 4.306251 4.962443 4.303026 2.479210 0.000000 16 H 3.799740 5.561523 5.920704 4.733376 2.412196 17 H 2.251196 4.639837 6.173646 6.165425 4.630356 18 O 5.099764 7.352457 8.179207 7.160997 4.804177 19 H 5.925221 8.370999 9.740836 9.179997 7.008152 20 H 4.916129 7.258531 8.754439 8.468010 6.556508 21 H 4.646467 7.099352 8.773477 8.624174 6.739900 16 17 18 19 20 16 H 0.000000 17 H 3.066411 0.000000 18 O 2.448407 3.322935 0.000000 19 H 4.681942 3.758240 2.522483 0.000000 20 H 4.526323 2.697358 3.113521 1.787518 0.000000 21 H 4.539286 2.704498 3.115117 1.787445 1.765081 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.033489 0.945804 0.230957 2 6 0 -2.967437 -0.100964 -0.002419 3 6 0 -1.558649 0.362944 0.077738 4 6 0 -0.543043 -0.504145 -0.112949 5 6 0 0.886665 -0.198810 -0.067090 6 6 0 1.798900 -1.253976 0.105550 7 6 0 3.169261 -1.008759 0.179042 8 6 0 3.652947 0.296595 0.069796 9 6 0 2.756554 1.353022 -0.118854 10 6 0 1.387012 1.109847 -0.190254 11 1 0 0.702990 1.936883 -0.366441 12 1 0 3.129127 2.369593 -0.220946 13 1 0 4.721648 0.490017 0.121405 14 1 0 3.860194 -1.836755 0.318320 15 1 0 1.422853 -2.272086 0.190494 16 1 0 -0.823440 -1.542132 -0.299430 17 1 0 -1.379981 1.411767 0.306884 18 8 0 -3.256562 -1.274730 -0.243638 19 1 0 -5.019155 0.487045 0.146662 20 1 0 -3.916165 1.390202 1.225060 21 1 0 -3.937896 1.753964 -0.501994 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5141122 0.4763425 0.4232391 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 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 **** 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 **** There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8459817533 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 185 RedAO= T EigKep= 4.65D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -459.357739330 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 12 185 NBasis= 185 NAE= 39 NBE= 39 NFC= 11 NFV= 0 NROrb= 174 NOA= 28 NOB= 28 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.10747857D+02 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 9 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 9 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 10 to 10 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 11 to 11 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 12 to 12 NPSUse= 10 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 13: I= 13 to 13 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 14: I= 14 to 14 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 15: I= 15 to 15 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 16: I= 16 to 16 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 17: I= 17 to 17 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 18: I= 18 to 18 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 19: I= 19 to 19 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 20: I= 20 to 20 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 21: I= 21 to 21 NPSUse= 11 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 22: I= 22 to 22 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 23: I= 23 to 23 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 24: I= 24 to 24 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 25: I= 25 to 25 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 26: I= 26 to 27 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 27: I= 28 to 28 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6980584081D-01 E2= -0.1909657201D+00 alpha-beta T2 = 0.3736047147D+00 E2= -0.1058844031D+01 beta-beta T2 = 0.6980584081D-01 E2= -0.1909657201D+00 ANorm= 0.1230128610D+01 E2 = -0.1440775471D+01 EUMP2 = -0.46079851480086D+03 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.54029 -11.33033 -11.26321 -11.25499 -11.24935 Alpha occ. eigenvalues -- -11.24888 -11.24865 -11.24606 -11.24530 -11.23614 Alpha occ. eigenvalues -- -11.23128 -1.36226 -1.16464 -1.08633 -1.02697 Alpha occ. eigenvalues -- -1.02186 -0.98714 -0.87279 -0.83508 -0.79430 Alpha occ. eigenvalues -- -0.72282 -0.70850 -0.66477 -0.64742 -0.62920 Alpha occ. eigenvalues -- -0.60811 -0.59545 -0.59372 -0.58323 -0.54882 Alpha occ. eigenvalues -- -0.53742 -0.51752 -0.50470 -0.49553 -0.49204 Alpha occ. eigenvalues -- -0.40958 -0.40453 -0.34329 -0.31205 Alpha virt. eigenvalues -- 0.06830 0.13391 0.16922 0.22874 0.24254 Alpha virt. eigenvalues -- 0.24668 0.26335 0.28564 0.30089 0.30792 Alpha virt. eigenvalues -- 0.31499 0.33845 0.34394 0.36039 0.37079 Alpha virt. eigenvalues -- 0.40478 0.43724 0.46104 0.46686 0.48855 Alpha virt. eigenvalues -- 0.50197 0.53816 0.57246 0.58566 0.68376 Alpha virt. eigenvalues -- 0.72456 0.73647 0.74590 0.75338 0.76070 Alpha virt. eigenvalues -- 0.76782 0.78583 0.79672 0.81621 0.81931 Alpha virt. eigenvalues -- 0.82372 0.83090 0.83294 0.84403 0.86750 Alpha virt. eigenvalues -- 0.86917 0.88568 0.90233 0.93956 0.96558 Alpha virt. eigenvalues -- 0.96774 0.98058 1.01599 1.05415 1.08441 Alpha virt. eigenvalues -- 1.09972 1.10011 1.10539 1.13301 1.13677 Alpha virt. eigenvalues -- 1.15441 1.16397 1.17988 1.18807 1.19120 Alpha virt. eigenvalues -- 1.20222 1.21496 1.23978 1.25127 1.26563 Alpha virt. eigenvalues -- 1.30392 1.33791 1.34514 1.38268 1.39980 Alpha virt. eigenvalues -- 1.43354 1.45875 1.46598 1.49528 1.56292 Alpha virt. eigenvalues -- 1.58008 1.62764 1.66237 1.68501 1.69286 Alpha virt. eigenvalues -- 1.69852 1.71469 1.75182 1.76141 1.78176 Alpha virt. eigenvalues -- 1.79472 1.85483 1.93216 2.01074 2.06783 Alpha virt. eigenvalues -- 2.09368 2.09688 2.10710 2.12137 2.15332 Alpha virt. eigenvalues -- 2.17631 2.21171 2.22692 2.26924 2.27229 Alpha virt. eigenvalues -- 2.29490 2.33147 2.36547 2.37386 2.42433 Alpha virt. eigenvalues -- 2.44499 2.45126 2.46630 2.49707 2.52503 Alpha virt. eigenvalues -- 2.53756 2.58528 2.61148 2.62711 2.64887 Alpha virt. eigenvalues -- 2.70406 2.72733 2.76641 2.80532 2.87081 Alpha virt. eigenvalues -- 2.91265 2.96251 2.96614 2.99391 3.02345 Alpha virt. eigenvalues -- 3.07235 3.09476 3.09921 3.13131 3.25986 Alpha virt. eigenvalues -- 3.28608 3.34064 3.45806 3.56135 3.78893 Alpha virt. eigenvalues -- 4.38034 4.49898 4.51733 4.53074 4.59570 Alpha virt. eigenvalues -- 4.63823 4.68484 4.74189 4.82313 4.94407 Alpha virt. eigenvalues -- 5.13445 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.54029 -11.33033 -11.26321 -11.25499 -11.24935 1 1 C 1S 0.00000 0.00311 -0.00001 -0.00001 -0.00001 2 2S 0.00001 0.00023 -0.00007 -0.00001 -0.00002 3 2PX -0.00001 0.00005 -0.00001 -0.00001 -0.00001 4 2PY 0.00003 0.00009 -0.00002 0.00000 0.00000 5 2PZ 0.00001 0.00002 0.00000 0.00000 0.00000 6 3S -0.00014 0.00399 0.00045 0.00011 0.00016 7 3PX -0.00014 0.00180 0.00029 0.00001 0.00005 8 3PY 0.00005 -0.00106 -0.00003 -0.00009 -0.00006 9 3PZ 0.00001 -0.00023 0.00001 0.00003 0.00000 10 4XX 0.00002 -0.00023 0.00000 -0.00001 -0.00001 11 4YY -0.00006 -0.00044 -0.00003 0.00001 0.00000 12 4ZZ -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 13 4XY 0.00001 0.00021 -0.00001 0.00000 0.00000 14 4XZ 0.00000 0.00005 0.00000 0.00000 0.00000 15 4YZ -0.00001 -0.00010 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.99588 -0.00014 -0.00001 0.00000 17 2S 0.00046 0.02661 -0.00010 -0.00005 -0.00003 18 2PX 0.00000 -0.00010 -0.00001 0.00002 0.00000 19 2PY 0.00001 -0.00041 0.00003 0.00001 0.00000 20 2PZ 0.00000 -0.00008 0.00001 0.00001 0.00000 21 3S -0.00008 -0.00913 0.00002 0.00053 0.00027 22 3PX 0.00018 -0.00057 0.00032 0.00047 0.00034 23 3PY 0.00075 -0.00587 -0.00018 0.00002 -0.00006 24 3PZ 0.00016 -0.00125 -0.00007 -0.00009 -0.00004 25 4XX -0.00009 -0.00145 0.00009 0.00002 0.00002 26 4YY -0.00067 -0.00072 0.00000 -0.00001 0.00000 27 4ZZ -0.00008 -0.00214 0.00000 -0.00002 -0.00001 28 4XY -0.00017 0.00026 -0.00002 0.00001 0.00000 29 4XZ -0.00003 0.00004 -0.00001 0.00000 0.00000 30 4YZ -0.00015 0.00036 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00365 0.02795 -0.00228 -0.00012 32 2S 0.00000 0.00033 0.00049 -0.00010 0.00002 33 2PX 0.00002 0.00012 -0.00016 -0.00005 -0.00005 34 2PY 0.00002 -0.00003 0.00017 -0.00006 -0.00001 35 2PZ 0.00001 -0.00002 0.00003 -0.00005 -0.00001 36 3S 0.00006 0.00222 0.00437 -0.00100 -0.00022 37 3PX 0.00036 -0.00310 0.00197 0.00025 0.00026 38 3PY -0.00022 0.00249 -0.00078 0.00039 0.00022 39 3PZ -0.00006 0.00061 -0.00015 0.00023 0.00009 40 4XX 0.00003 -0.00060 -0.00033 0.00006 -0.00005 41 4YY -0.00003 -0.00029 -0.00042 0.00012 -0.00001 42 4ZZ -0.00002 -0.00010 -0.00015 -0.00001 -0.00001 43 4XY -0.00006 -0.00012 0.00004 -0.00006 -0.00001 44 4XZ -0.00001 -0.00002 0.00001 -0.00001 0.00000 45 4YZ 0.00000 -0.00005 -0.00007 0.00003 0.00000 46 4 C 1S 0.00000 0.00002 0.99413 -0.04787 0.00280 47 2S 0.00000 -0.00017 0.02741 -0.00126 -0.00005 48 2PX 0.00001 -0.00002 0.00026 -0.00015 0.00002 49 2PY 0.00000 0.00006 0.00021 -0.00007 -0.00002 50 2PZ 0.00000 0.00001 0.00005 0.00000 0.00000 51 3S -0.00014 0.00241 -0.01248 0.00430 0.00051 52 3PX 0.00021 -0.00129 0.00003 0.00121 0.00024 53 3PY -0.00031 0.00098 -0.00162 0.00048 0.00011 54 3PZ -0.00005 0.00018 -0.00033 -0.00002 0.00000 55 4XX -0.00001 0.00010 -0.00141 -0.00060 0.00013 56 4YY -0.00003 0.00008 -0.00175 -0.00016 0.00006 57 4ZZ 0.00000 -0.00003 -0.00234 -0.00002 -0.00002 58 4XY 0.00002 -0.00007 -0.00022 -0.00005 0.00004 59 4XZ 0.00001 -0.00002 -0.00005 -0.00002 0.00000 60 4YZ -0.00001 0.00003 0.00014 0.00000 -0.00001 61 5 C 1S 0.00000 0.00001 0.04765 0.98577 -0.08675 62 2S 0.00001 0.00002 0.00133 0.02744 -0.00261 63 2PX 0.00000 0.00000 0.00011 -0.00016 -0.00011 64 2PY -0.00001 0.00001 0.00000 -0.00003 -0.00015 65 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00002 66 3S -0.00008 -0.00020 0.00425 -0.01424 0.00665 67 3PX 0.00003 -0.00015 -0.00033 -0.00011 0.00266 68 3PY 0.00024 -0.00062 0.00124 -0.00034 0.00171 69 3PZ 0.00000 -0.00001 -0.00003 0.00004 -0.00005 70 4XX 0.00000 -0.00002 -0.00073 -0.00154 -0.00013 71 4YY 0.00000 -0.00002 -0.00038 -0.00150 -0.00032 72 4ZZ 0.00000 0.00000 -0.00027 -0.00222 0.00006 73 4XY 0.00000 -0.00001 -0.00016 0.00003 -0.00007 74 4XZ 0.00000 0.00000 -0.00004 0.00004 -0.00001 75 4YZ 0.00000 0.00000 -0.00003 -0.00010 0.00005 76 6 C 1S 0.00000 0.00000 0.00153 0.08894 -0.08628 77 2S 0.00000 0.00000 -0.00004 0.00235 -0.00241 78 2PX 0.00000 0.00002 0.00007 0.00009 -0.00001 79 2PY 0.00000 0.00000 0.00002 -0.00014 -0.00003 80 2PZ 0.00000 0.00001 -0.00003 0.00002 0.00000 81 3S 0.00012 -0.00035 -0.00084 0.00344 -0.00180 82 3PX -0.00004 -0.00017 -0.00120 -0.00069 -0.00034 83 3PY 0.00007 -0.00006 -0.00080 0.00148 -0.00136 84 3PZ -0.00002 -0.00001 0.00008 -0.00021 0.00013 85 4XX 0.00000 -0.00001 0.00005 -0.00055 0.00023 86 4YY 0.00000 0.00001 0.00003 -0.00056 0.00029 87 4ZZ 0.00000 -0.00001 -0.00002 -0.00032 0.00022 88 4XY 0.00000 -0.00001 -0.00003 0.00014 -0.00003 89 4XZ 0.00000 0.00000 0.00001 -0.00003 0.00000 90 4YZ 0.00000 0.00000 -0.00002 0.00004 -0.00001 91 7 C 1S 0.00000 -0.00001 0.00007 0.00500 0.00691 92 2S 0.00001 -0.00003 -0.00010 0.00009 0.00002 93 2PX 0.00000 0.00000 -0.00001 0.00001 0.00000 94 2PY 0.00000 0.00000 0.00001 -0.00001 -0.00005 95 2PZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 3S -0.00004 0.00034 0.00177 -0.00114 0.00236 97 3PX 0.00001 -0.00017 -0.00085 0.00034 -0.00067 98 3PY -0.00005 0.00006 0.00046 -0.00064 0.00128 99 3PZ 0.00001 -0.00002 -0.00017 0.00010 -0.00020 100 4XX 0.00000 0.00001 0.00001 0.00008 -0.00003 101 4YY 0.00000 0.00000 0.00000 0.00001 -0.00004 102 4ZZ 0.00000 -0.00001 -0.00003 -0.00001 -0.00009 103 4XY 0.00000 0.00000 -0.00001 -0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 105 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 106 8 C 1S 0.00000 0.00000 0.00000 -0.00064 0.14984 107 2S 0.00000 0.00001 0.00005 -0.00014 0.00414 108 2PX 0.00000 0.00000 0.00001 0.00003 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1S -0.00391 -0.00036 -0.00551 0.20435 185 2S -0.00922 -0.00553 -0.01458 0.09603 0.11603 Gross orbital populations: 1 1 1 C 1S 1.99664 2 2S 0.62961 3 2PX 0.69343 4 2PY 0.69675 5 2PZ 0.69178 6 3S 0.66847 7 3PX 0.35462 8 3PY 0.35917 9 3PZ 0.40424 10 4XX 0.01888 11 4YY 0.01303 12 4ZZ 0.02073 13 4XY 0.01246 14 4XZ 0.00183 15 4YZ 0.01241 16 2 C 1S 1.99696 17 2S 0.69632 18 2PX 0.72978 19 2PY 0.71062 20 2PZ 0.39478 21 3S 0.38459 22 3PX 0.13659 23 3PY 0.05109 24 3PZ 0.25695 25 4XX 0.01863 26 4YY 0.03544 27 4ZZ -0.01998 28 4XY 0.04133 29 4XZ 0.00781 30 4YZ 0.01895 31 3 C 1S 1.99657 32 2S 0.65761 33 2PX 0.72241 34 2PY 0.71247 35 2PZ 0.57397 36 3S 0.53583 37 3PX 0.19263 38 3PY 0.36408 39 3PZ 0.52494 40 4XX 0.02330 41 4YY 0.02932 42 4ZZ -0.01562 43 4XY 0.01188 44 4XZ 0.00392 45 4YZ 0.00413 46 4 C 1S 1.99670 47 2S 0.68317 48 2PX 0.74758 49 2PY 0.74599 50 2PZ 0.46065 51 3S 0.48961 52 3PX 0.17473 53 3PY 0.37480 54 3PZ 0.38827 55 4XX 0.02452 56 4YY 0.02893 57 4ZZ -0.01788 58 4XY 0.01275 59 4XZ 0.00883 60 4YZ 0.00410 61 5 C 1S 1.99664 62 2S 0.67102 63 2PX 0.72187 64 2PY 0.74382 65 2PZ 0.54008 66 3S 0.43712 67 3PX 0.21644 68 3PY 0.14863 69 3PZ 0.45315 70 4XX 0.02319 71 4YY 0.02136 72 4ZZ -0.01675 73 4XY 0.01678 74 4XZ 0.00557 75 4YZ 0.00701 76 6 C 1S 1.99666 77 2S 0.67213 78 2PX 0.74763 79 2PY 0.72301 80 2PZ 0.51300 81 3S 0.48211 82 3PX 0.20887 83 3PY 0.34661 84 3PZ 0.46367 85 4XX 0.02181 86 4YY 0.02914 87 4ZZ -0.01792 88 4XY 0.01563 89 4XZ 0.00697 90 4YZ 0.00336 91 7 C 1S 1.99664 92 2S 0.66920 93 2PX 0.73747 94 2PY 0.73315 95 2PZ 0.52106 96 3S 0.49238 97 3PX 0.24691 98 3PY 0.27734 99 3PZ 0.47014 100 4XX 0.02354 101 4YY 0.02539 102 4ZZ -0.01781 103 4XY 0.01735 104 4XZ 0.00553 105 4YZ 0.00484 106 8 C 1S 1.99665 107 2S 0.67134 108 2PX 0.72882 109 2PY 0.74444 110 2PZ 0.51119 111 3S 0.49249 112 3PX 0.35068 113 3PY 0.18110 114 3PZ 0.45903 115 4XX 0.03215 116 4YY 0.02033 117 4ZZ -0.01790 118 4XY 0.01414 119 4XZ 0.00323 120 4YZ 0.00704 121 9 C 1S 1.99664 122 2S 0.66909 123 2PX 0.74280 124 2PY 0.72637 125 2PZ 0.52157 126 3S 0.49330 127 3PX 0.19020 128 3PY 0.33545 129 3PZ 0.46928 130 4XX 0.02127 131 4YY 0.02972 132 4ZZ -0.01773 133 4XY 0.01524 134 4XZ 0.00681 135 4YZ 0.00357 136 10 C 1S 1.99664 137 2S 0.67108 138 2PX 0.74178 139 2PY 0.72605 140 2PZ 0.51890 141 3S 0.47790 142 3PX 0.26048 143 3PY 0.29167 144 3PZ 0.46087 145 4XX 0.02376 146 4YY 0.02463 147 4ZZ -0.01748 148 4XY 0.01736 149 4XZ 0.00594 150 4YZ 0.00484 151 11 H 1S 0.52439 152 2S 0.26503 153 12 H 1S 0.52376 154 2S 0.26885 155 13 H 1S 0.52367 156 2S 0.26693 157 14 H 1S 0.52347 158 2S 0.26721 159 15 H 1S 0.52278 160 2S 0.26065 161 16 H 1S 0.51564 162 2S 0.23546 163 17 H 1S 0.52339 164 2S 0.28083 165 18 O 1S 1.99557 166 2S 0.90809 167 2PX 1.12401 168 2PY 0.90311 169 2PZ 0.79497 170 3S 0.98587 171 3PX 0.72436 172 3PY 0.49204 173 3PZ 0.61517 174 4XX 0.00239 175 4YY 0.01511 176 4ZZ 0.00035 177 4XY 0.00662 178 4XZ 0.00101 179 4YZ 0.01134 180 19 H 1S 0.51686 181 2S 0.27319 182 20 H 1S 0.51635 183 2S 0.29774 184 21 H 1S 0.51651 185 2S 0.29871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267928 0.353258 -0.117207 0.005995 0.000045 0.000000 2 C 0.353258 4.346656 0.343362 -0.032895 0.002060 -0.000100 3 C -0.117207 0.343362 5.315239 0.599803 -0.052866 0.002278 4 C 0.005995 -0.032895 0.599803 4.914902 0.359927 -0.039776 5 C 0.000045 0.002060 -0.052866 0.359927 4.779691 0.548456 6 C 0.000000 -0.000100 0.002278 -0.039776 0.548456 4.928204 7 C 0.000000 0.000001 -0.000132 0.003732 -0.040660 0.539906 8 C 0.000000 0.000000 0.000020 0.000058 -0.026915 -0.046128 9 C 0.000000 0.000000 0.000040 0.003510 -0.039008 -0.035154 10 C -0.000010 0.000131 -0.008540 -0.042620 0.555334 -0.041252 11 H 0.000007 0.000028 0.002106 -0.002122 -0.031219 0.002689 12 H 0.000000 0.000000 0.000000 -0.000100 0.001769 0.000271 13 H 0.000000 0.000000 0.000000 0.000003 0.000248 0.002348 14 H 0.000000 0.000000 0.000001 -0.000111 0.001704 -0.027893 15 H 0.000000 -0.000003 0.000094 -0.000868 -0.034555 0.379508 16 H 0.000527 -0.004507 -0.036647 0.383240 -0.037192 -0.000738 17 H 0.001229 -0.026696 0.377535 -0.034787 -0.001905 0.000067 18 O -0.069792 0.575547 -0.097794 0.005702 0.001020 -0.000020 19 H 0.382454 -0.035088 0.005145 -0.000084 -0.000001 0.000000 20 H 0.375008 -0.031085 0.002517 -0.000344 -0.000006 0.000000 21 H 0.374619 -0.030822 0.002484 -0.000414 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000010 0.000007 0.000000 2 C 0.000001 0.000000 0.000000 0.000131 0.000028 0.000000 3 C -0.000132 0.000020 0.000040 -0.008540 0.002106 0.000000 4 C 0.003732 0.000058 0.003510 -0.042620 -0.002122 -0.000100 5 C -0.040660 -0.026915 -0.039008 0.555334 -0.031219 0.001769 6 C 0.539906 -0.046128 -0.035154 -0.041252 0.002689 0.000271 7 C 4.899242 0.550495 -0.042323 -0.034241 0.000083 0.002341 8 C 0.550495 4.890872 0.544398 -0.045944 0.002348 -0.029168 9 C -0.042323 0.544398 4.901061 0.545147 -0.028782 0.381843 10 C -0.034241 -0.045944 0.545147 4.918744 0.377821 -0.028892 11 H 0.000083 0.002348 -0.028782 0.377821 0.466784 -0.001354 12 H 0.002341 -0.029168 0.381843 -0.028892 -0.001354 0.467328 13 H -0.029168 0.381429 -0.029564 0.002364 -0.000100 -0.001339 14 H 0.381057 -0.029043 0.002338 0.000269 0.000010 -0.000103 15 H -0.027329 0.002302 0.000116 0.002540 -0.000105 0.000010 16 H 0.000133 -0.000002 -0.000067 0.002179 -0.000010 0.000001 17 H 0.000000 -0.000003 0.000018 0.001417 0.001248 0.000002 18 O 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000527 0.001229 -0.069792 2 C 0.000000 0.000000 -0.000003 -0.004507 -0.026696 0.575547 3 C 0.000000 0.000001 0.000094 -0.036647 0.377535 -0.097794 4 C 0.000003 -0.000111 -0.000868 0.383240 -0.034787 0.005702 5 C 0.000248 0.001704 -0.034555 -0.037192 -0.001905 0.001020 6 C 0.002348 -0.027893 0.379508 -0.000738 0.000067 -0.000020 7 C -0.029168 0.381057 -0.027329 0.000133 0.000000 0.000000 8 C 0.381429 -0.029043 0.002302 -0.000002 -0.000003 0.000000 9 C -0.029564 0.002338 0.000116 -0.000067 0.000018 0.000000 10 C 0.002364 0.000269 0.002540 0.002179 0.001417 -0.000001 11 H -0.000100 0.000010 -0.000105 -0.000010 0.001248 0.000001 12 H -0.001339 -0.000103 0.000010 0.000001 0.000002 0.000000 13 H 0.465795 -0.001318 -0.000099 0.000000 0.000000 0.000000 14 H -0.001318 0.465105 -0.001324 -0.000004 0.000000 0.000000 15 H -0.000099 -0.001324 0.460370 0.002767 0.000006 0.000000 16 H 0.000000 -0.000004 0.002767 0.426724 0.002820 0.011913 17 H 0.000000 0.000000 0.000006 0.002820 0.480663 0.002034 18 O 0.000000 0.000000 0.000000 0.011913 0.002034 8.144590 19 H 0.000000 0.000000 0.000000 -0.000003 -0.000055 0.004448 20 H 0.000000 0.000000 0.000000 -0.000018 0.000315 0.001165 21 H 0.000000 0.000000 0.000000 -0.000019 0.000318 0.001193 19 20 21 1 C 0.382454 0.375008 0.374619 2 C -0.035088 -0.031085 -0.030822 3 C 0.005145 0.002517 0.002484 4 C -0.000084 -0.000344 -0.000414 5 C -0.000001 -0.000006 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 -0.000002 11 H 0.000000 -0.000002 -0.000002 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H -0.000003 -0.000018 -0.000019 17 H -0.000055 0.000315 0.000318 18 O 0.004448 0.001165 0.001193 19 H 0.470361 -0.018564 -0.018568 20 H -0.018564 0.511087 -0.025987 21 H -0.018568 -0.025987 0.512427 Mulliken charges: 1 1 C -0.574061 2 C 0.540153 3 C -0.337437 4 C -0.122752 5 C 0.014073 6 C -0.212665 7 C -0.203137 8 C -0.194718 9 C -0.203572 10 C -0.204444 11 H 0.210573 12 H 0.207391 13 H 0.209402 14 H 0.209313 15 H 0.216570 16 H 0.248904 17 H 0.195776 18 O -0.580006 19 H 0.209954 20 H 0.185912 21 H 0.184772 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006577 2 C 0.540153 3 C -0.141662 4 C 0.126152 5 C 0.014073 6 C 0.003905 7 C 0.006177 8 C 0.014683 9 C 0.003819 10 C 0.006130 18 O -0.580006 Electronic spatial extent (au): = 2530.2773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4008 Y= 2.7126 Z= 0.5632 Tot= 3.6659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6840 YY= -61.5122 ZZ= -68.8557 XY= -10.4728 XZ= -1.6401 YZ= -1.2614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6666 YY= 2.8384 ZZ= -4.5051 XY= -10.4728 XZ= -1.6401 YZ= -1.2614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9140 YYY= 1.0105 ZZZ= -0.3866 XYY= 15.8154 XXY= 34.7155 XXZ= 9.9299 XZZ= -14.5744 YZZ= -0.9494 YYZ= 0.2351 XYZ= -0.3553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2705.3325 YYYY= -424.3295 ZZZZ= -88.4968 XXXY= -100.5863 XXXZ= -8.9224 YYYX= -5.1590 YYYZ= -5.9239 ZZZX= 0.0826 ZZZY= 3.1141 XXYY= -561.7520 XXZZ= -520.0713 YYZZ= -94.1362 XXYZ= -14.8910 YYXZ= -1.2687 ZZXY= 0.6346 N-N= 5.248459817533D+02 E-N=-2.121590601558D+03 KE= 4.583122704772D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.540289 29.149247 2 O -11.330327 16.011703 3 O -11.263207 16.003789 4 O -11.254991 16.001475 5 O -11.249346 16.001121 6 O -11.248878 15.999183 7 O -11.248649 16.002743 8 O -11.246058 16.008808 9 O -11.245304 16.010050 10 O -11.236140 16.002781 11 O -11.231277 16.001853 12 O -1.362265 2.584456 13 O -1.164644 1.453681 14 O -1.086327 1.547415 15 O -1.026965 1.536188 16 O -1.021864 1.558492 17 O -0.987141 1.489592 18 O -0.872792 1.489319 19 O -0.835081 1.408450 20 O -0.794300 1.481857 21 O -0.722820 1.571562 22 O -0.708501 0.992682 23 O -0.664773 1.385221 24 O -0.647419 1.504860 25 O -0.629197 1.328226 26 O -0.608109 1.462632 27 O -0.595453 1.030571 28 O -0.593723 1.189279 29 O -0.583232 1.593377 30 O -0.548823 1.178086 31 O -0.537419 1.397681 32 O -0.517520 0.934987 33 O -0.504703 1.479644 34 O -0.495533 1.370122 35 O -0.492043 1.492468 36 O -0.409577 1.885071 37 O -0.404528 1.421880 38 O -0.343286 1.038197 39 O -0.312052 1.157386 40 V 0.068301 1.251405 41 V 0.133913 1.172327 42 V 0.169215 1.405154 43 V 0.228741 0.859938 44 V 0.242539 0.836937 45 V 0.246685 1.194304 46 V 0.263351 0.871400 47 V 0.285639 0.906570 48 V 0.300891 0.891855 49 V 0.307923 0.858868 50 V 0.314995 0.990193 51 V 0.338448 1.138662 52 V 0.343941 1.113324 53 V 0.360386 1.178243 54 V 0.370793 1.379802 55 V 0.404780 1.437907 56 V 0.437241 1.463800 57 V 0.461039 1.263697 58 V 0.466858 1.459396 59 V 0.488546 1.489765 60 V 0.501973 1.487236 61 V 0.538162 1.848877 62 V 0.572459 1.635783 63 V 0.585663 1.531615 64 V 0.683765 2.064473 65 V 0.724555 1.845851 66 V 0.736471 1.884017 67 V 0.745900 1.878603 68 V 0.753377 1.949051 69 V 0.760701 1.953197 70 V 0.767816 2.310170 71 V 0.785828 1.965422 72 V 0.796721 1.947370 73 V 0.816206 2.133173 74 V 0.819312 2.341326 75 V 0.823721 2.279048 76 V 0.830897 1.892590 77 V 0.832935 2.134809 78 V 0.844031 2.120501 79 V 0.867504 2.163881 80 V 0.869172 2.144564 81 V 0.885683 2.340063 82 V 0.902332 2.301660 83 V 0.939565 2.441481 84 V 0.965576 2.930226 85 V 0.967737 2.359988 86 V 0.980575 2.425837 87 V 1.015990 2.433628 88 V 1.054147 2.603948 89 V 1.084410 2.771182 90 V 1.099721 2.780753 91 V 1.100111 2.821583 92 V 1.105392 2.651995 93 V 1.133007 2.716277 94 V 1.136771 3.014436 95 V 1.154412 2.671043 96 V 1.163967 2.519230 97 V 1.179879 2.718491 98 V 1.188069 2.755266 99 V 1.191201 2.715155 100 V 1.202218 2.639528 101 V 1.214960 2.597906 102 V 1.239784 2.449734 103 V 1.251271 2.552988 104 V 1.265627 2.747602 105 V 1.303917 2.553504 106 V 1.337911 3.274075 107 V 1.345144 2.523426 108 V 1.382677 2.512685 109 V 1.399804 2.479441 110 V 1.433537 2.620533 111 V 1.458750 2.564873 112 V 1.465976 2.661766 113 V 1.495283 2.582572 114 V 1.562919 2.741498 115 V 1.580075 2.610994 116 V 1.627642 2.544548 117 V 1.662370 2.611406 118 V 1.685012 2.598189 119 V 1.692861 2.611411 120 V 1.698516 2.612443 121 V 1.714688 2.675051 122 V 1.751816 2.671064 123 V 1.761412 2.683012 124 V 1.781761 2.698493 125 V 1.794722 2.737877 126 V 1.854833 2.794482 127 V 1.932156 2.866019 128 V 2.010740 3.046871 129 V 2.067834 3.138623 130 V 2.093677 2.902520 131 V 2.096876 3.152601 132 V 2.107096 3.212201 133 V 2.121373 3.279915 134 V 2.153324 3.093963 135 V 2.176308 3.060691 136 V 2.211715 3.174830 137 V 2.226919 3.321702 138 V 2.269238 3.309506 139 V 2.272290 3.297083 140 V 2.294897 3.491651 141 V 2.331468 3.374359 142 V 2.365472 3.631520 143 V 2.373865 3.555508 144 V 2.424326 3.410105 145 V 2.444991 3.486652 146 V 2.451262 3.505119 147 V 2.466303 3.564498 148 V 2.497068 3.582182 149 V 2.525031 3.484205 150 V 2.537557 3.671136 151 V 2.585284 3.539244 152 V 2.611482 3.653001 153 V 2.627109 3.570411 154 V 2.648866 3.671735 155 V 2.704061 3.982505 156 V 2.727329 3.687390 157 V 2.766411 3.954749 158 V 2.805316 3.899410 159 V 2.870807 4.141532 160 V 2.912652 4.091484 161 V 2.962510 4.014769 162 V 2.966144 4.230822 163 V 2.993905 3.979156 164 V 3.023446 4.298397 165 V 3.072346 4.428822 166 V 3.094760 4.584271 167 V 3.099206 4.563363 168 V 3.131305 4.547043 169 V 3.259862 4.726165 170 V 3.286080 4.748581 171 V 3.340643 5.008834 172 V 3.458062 4.969698 173 V 3.561351 5.054000 174 V 3.788925 5.244659 175 V 4.380340 10.295542 176 V 4.498978 10.197674 177 V 4.517328 10.213706 178 V 4.530737 10.191776 179 V 4.595695 10.238624 180 V 4.638234 10.615250 181 V 4.684845 10.341665 182 V 4.741891 10.149709 183 V 4.823127 10.239982 184 V 4.944073 10.383103 185 V 5.134450 10.419652 Total kinetic energy from orbitals= 4.583122704772D+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: trans Benzylideneacetone Storage needed: 104204 in NPA, 137911 in NBO ( 33552017 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99938 -11.09206 2 C 1 S Val( 2S) 1.12460 -0.31422 3 C 1 S Ryd( 3S) 0.00027 1.50251 4 C 1 S Ryd( 4S) 0.00001 4.65316 5 C 1 px Val( 2p) 1.18408 -0.08610 6 C 1 px Ryd( 3p) 0.00216 0.84289 7 C 1 py Val( 2p) 1.17779 -0.08285 8 C 1 py Ryd( 3p) 0.00212 0.79008 9 C 1 pz Val( 2p) 1.23025 -0.09149 10 C 1 pz Ryd( 3p) 0.00031 0.82912 11 C 1 dxy Ryd( 3d) 0.00175 2.51853 12 C 1 dxz Ryd( 3d) 0.00031 2.07910 13 C 1 dyz Ryd( 3d) 0.00159 2.47009 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.43101 15 C 1 dz2 Ryd( 3d) 0.00140 2.44958 16 C 2 S Cor( 1S) 1.99931 -11.19445 17 C 2 S Val( 2S) 0.84887 -0.14082 18 C 2 S Ryd( 3S) 0.00476 1.41705 19 C 2 S Ryd( 4S) 0.00013 4.07758 20 C 2 px Val( 2p) 0.98469 0.01229 21 C 2 px Ryd( 3p) 0.00523 1.04860 22 C 2 py Val( 2p) 0.80332 0.07159 23 C 2 py Ryd( 3p) 0.01832 1.07820 24 C 2 pz Val( 2p) 0.66336 0.01392 25 C 2 pz Ryd( 3p) 0.00289 0.84782 26 C 2 dxy Ryd( 3d) 0.00359 2.89298 27 C 2 dxz Ryd( 3d) 0.00075 2.21812 28 C 2 dyz Ryd( 3d) 0.00189 2.55913 29 C 2 dx2y2 Ryd( 3d) 0.00218 2.79599 30 C 2 dz2 Ryd( 3d) 0.00078 2.61112 31 C 3 S Cor( 1S) 1.99897 -11.08220 32 C 3 S Val( 2S) 0.98583 -0.19199 33 C 3 S Ryd( 3S) 0.00127 1.28025 34 C 3 S Ryd( 4S) 0.00003 4.50007 35 C 3 px Val( 2p) 1.08026 -0.04416 36 C 3 px Ryd( 3p) 0.00511 1.05761 37 C 3 py Val( 2p) 1.18477 -0.05015 38 C 3 py Ryd( 3p) 0.00457 1.30253 39 C 3 pz Val( 2p) 1.10811 -0.09106 40 C 3 pz Ryd( 3p) 0.00206 0.87863 41 C 3 dxy Ryd( 3d) 0.00110 2.74927 42 C 3 dxz Ryd( 3d) 0.00043 2.24759 43 C 3 dyz Ryd( 3d) 0.00080 2.18784 44 C 3 dx2y2 Ryd( 3d) 0.00161 2.69413 45 C 3 dz2 Ryd( 3d) 0.00074 2.54161 46 C 4 S Cor( 1S) 1.99909 -11.10127 47 C 4 S Val( 2S) 0.95727 -0.16888 48 C 4 S Ryd( 3S) 0.00148 1.36015 49 C 4 S Ryd( 4S) 0.00002 4.39772 50 C 4 px Val( 2p) 1.05311 -0.00763 51 C 4 px Ryd( 3p) 0.00643 1.07396 52 C 4 py Val( 2p) 1.19617 -0.06296 53 C 4 py Ryd( 3p) 0.00758 1.28090 54 C 4 pz Val( 2p) 0.86015 -0.03797 55 C 4 pz Ryd( 3p) 0.00086 0.84887 56 C 4 dxy Ryd( 3d) 0.00115 2.74355 57 C 4 dxz Ryd( 3d) 0.00100 2.26423 58 C 4 dyz Ryd( 3d) 0.00076 2.15071 59 C 4 dx2y2 Ryd( 3d) 0.00152 2.73501 60 C 4 dz2 Ryd( 3d) 0.00081 2.53723 61 C 5 S Cor( 1S) 1.99900 -11.08894 62 C 5 S Val( 2S) 0.87847 -0.11828 63 C 5 S Ryd( 3S) 0.00040 1.30576 64 C 5 S Ryd( 4S) 0.00004 4.49383 65 C 5 px Val( 2p) 1.07861 -0.03104 66 C 5 px Ryd( 3p) 0.00684 1.45040 67 C 5 py Val( 2p) 1.09878 -0.04221 68 C 5 py Ryd( 3p) 0.00677 1.33145 69 C 5 pz Val( 2p) 1.02625 -0.06266 70 C 5 pz Ryd( 3p) 0.00140 0.92490 71 C 5 dxy Ryd( 3d) 0.00126 2.82219 72 C 5 dxz Ryd( 3d) 0.00061 2.22258 73 C 5 dyz Ryd( 3d) 0.00071 2.25013 74 C 5 dx2y2 Ryd( 3d) 0.00135 2.78706 75 C 5 dz2 Ryd( 3d) 0.00063 2.62968 76 C 6 S Cor( 1S) 1.99906 -11.08793 77 C 6 S Val( 2S) 0.94874 -0.16038 78 C 6 S Ryd( 3S) 0.00064 1.52299 79 C 6 S Ryd( 4S) 0.00002 4.29805 80 C 6 px Val( 2p) 1.07548 -0.02485 81 C 6 px Ryd( 3p) 0.00571 1.01570 82 C 6 py Val( 2p) 1.17106 -0.04303 83 C 6 py Ryd( 3p) 0.00637 1.30719 84 C 6 pz Val( 2p) 0.97867 -0.05960 85 C 6 pz Ryd( 3p) 0.00127 0.85053 86 C 6 dxy Ryd( 3d) 0.00132 2.69737 87 C 6 dxz Ryd( 3d) 0.00073 2.23664 88 C 6 dyz Ryd( 3d) 0.00058 2.13585 89 C 6 dx2y2 Ryd( 3d) 0.00128 2.74594 90 C 6 dz2 Ryd( 3d) 0.00072 2.59157 91 C 7 S Cor( 1S) 1.99908 -11.08670 92 C 7 S Val( 2S) 0.95666 -0.17021 93 C 7 S Ryd( 3S) 0.00072 1.44395 94 C 7 S Ryd( 4S) 0.00002 4.35551 95 C 7 px Val( 2p) 1.11398 -0.03033 96 C 7 px Ryd( 3p) 0.00662 1.08054 97 C 7 py Val( 2p) 1.13967 -0.03815 98 C 7 py Ryd( 3p) 0.00664 1.17142 99 C 7 pz Val( 2p) 1.00058 -0.06148 100 C 7 pz Ryd( 3p) 0.00151 0.85097 101 C 7 dxy Ryd( 3d) 0.00140 2.69166 102 C 7 dxz Ryd( 3d) 0.00069 2.19166 103 C 7 dyz Ryd( 3d) 0.00068 2.17008 104 C 7 dx2y2 Ryd( 3d) 0.00121 2.71049 105 C 7 dz2 Ryd( 3d) 0.00072 2.57212 106 C 8 S Cor( 1S) 1.99908 -11.09025 107 C 8 S Val( 2S) 0.96046 -0.17444 108 C 8 S Ryd( 3S) 0.00063 1.45169 109 C 8 S Ryd( 4S) 0.00002 4.34388 110 C 8 px Val( 2p) 1.19120 -0.04842 111 C 8 px Ryd( 3p) 0.00640 1.34086 112 C 8 py Val( 2p) 1.06263 -0.02176 113 C 8 py Ryd( 3p) 0.00643 0.90552 114 C 8 pz Val( 2p) 0.97978 -0.05822 115 C 8 pz Ryd( 3p) 0.00166 0.84398 116 C 8 dxy Ryd( 3d) 0.00124 2.70153 117 C 8 dxz Ryd( 3d) 0.00064 2.10375 118 C 8 dyz Ryd( 3d) 0.00071 2.25827 119 C 8 dx2y2 Ryd( 3d) 0.00141 2.68537 120 C 8 dz2 Ryd( 3d) 0.00074 2.56341 121 C 9 S Cor( 1S) 1.99909 -11.08769 122 C 9 S Val( 2S) 0.95659 -0.17093 123 C 9 S Ryd( 3S) 0.00074 1.43495 124 C 9 S Ryd( 4S) 0.00002 4.36305 125 C 9 px Val( 2p) 1.07494 -0.02292 126 C 9 px Ryd( 3p) 0.00662 0.94960 127 C 9 py Val( 2p) 1.17891 -0.04693 128 C 9 py Ryd( 3p) 0.00659 1.30509 129 C 9 pz Val( 2p) 0.99992 -0.06185 130 C 9 pz Ryd( 3p) 0.00154 0.84836 131 C 9 dxy Ryd( 3d) 0.00129 2.69700 132 C 9 dxz Ryd( 3d) 0.00074 2.24267 133 C 9 dyz Ryd( 3d) 0.00065 2.12726 134 C 9 dx2y2 Ryd( 3d) 0.00133 2.69745 135 C 9 dz2 Ryd( 3d) 0.00073 2.56624 136 C 10 S Cor( 1S) 1.99905 -11.08817 137 C 10 S Val( 2S) 0.94681 -0.15811 138 C 10 S Ryd( 3S) 0.00064 1.51628 139 C 10 S Ryd( 4S) 0.00002 4.30576 140 C 10 px Val( 2p) 1.11770 -0.03747 141 C 10 px Ryd( 3p) 0.00571 1.15731 142 C 10 py Val( 2p) 1.12638 -0.02881 143 C 10 py Ryd( 3p) 0.00611 1.17419 144 C 10 pz Val( 2p) 0.98436 -0.06061 145 C 10 pz Ryd( 3p) 0.00119 0.86632 146 C 10 dxy Ryd( 3d) 0.00142 2.70455 147 C 10 dxz Ryd( 3d) 0.00075 2.19322 148 C 10 dyz Ryd( 3d) 0.00061 2.19392 149 C 10 dx2y2 Ryd( 3d) 0.00115 2.74867 150 C 10 dz2 Ryd( 3d) 0.00069 2.59012 151 H 11 S Val( 1S) 0.76875 0.18215 152 H 11 S Ryd( 2S) 0.00071 0.75835 153 H 12 S Val( 1S) 0.76551 0.18812 154 H 12 S Ryd( 2S) 0.00048 0.70792 155 H 13 S Val( 1S) 0.76539 0.18827 156 H 13 S Ryd( 2S) 0.00045 0.70632 157 H 14 S Val( 1S) 0.76442 0.18993 158 H 14 S Ryd( 2S) 0.00048 0.70862 159 H 15 S Val( 1S) 0.76522 0.18512 160 H 15 S Ryd( 2S) 0.00060 0.72075 161 H 16 S Val( 1S) 0.74729 0.19910 162 H 16 S Ryd( 2S) 0.00160 0.78755 163 H 17 S Val( 1S) 0.78071 0.16997 164 H 17 S Ryd( 2S) 0.00073 0.79101 165 O 18 S Cor( 1S) 1.99979 -20.26629 166 O 18 S Val( 2S) 1.69668 -1.11847 167 O 18 S Ryd( 3S) 0.00028 2.49152 168 O 18 S Ryd( 4S) 0.00003 3.49405 169 O 18 px Val( 2p) 1.89800 -0.42180 170 O 18 px Ryd( 3p) 0.00322 1.51122 171 O 18 py Val( 2p) 1.60825 -0.39333 172 O 18 py Ryd( 3p) 0.00045 1.62853 173 O 18 pz Val( 2p) 1.43985 -0.28266 174 O 18 pz Ryd( 3p) 0.00034 1.34024 175 O 18 dxy Ryd( 3d) 0.00457 2.41473 176 O 18 dxz Ryd( 3d) 0.00055 2.14012 177 O 18 dyz Ryd( 3d) 0.00584 2.25035 178 O 18 dx2y2 Ryd( 3d) 0.00544 2.57465 179 O 18 dz2 Ryd( 3d) 0.00196 2.31512 180 H 19 S Val( 1S) 0.75157 0.18722 181 H 19 S Ryd( 2S) 0.00107 0.81252 182 H 20 S Val( 1S) 0.76483 0.15173 183 H 20 S Ryd( 2S) 0.00060 0.81939 184 H 21 S Val( 1S) 0.76552 0.15098 185 H 21 S Ryd( 2S) 0.00060 0.81898 WARNING: 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 -0.72682 1.99938 4.71673 0.01071 6.72682 C 2 0.65994 1.99931 3.30023 0.04052 5.34006 C 3 -0.37565 1.99897 4.35897 0.01772 6.37565 C 4 -0.08740 1.99909 4.06670 0.02161 6.08740 C 5 -0.10112 1.99900 4.08211 0.02001 6.10112 C 6 -0.19166 1.99906 4.17395 0.01865 6.19166 C 7 -0.23019 1.99908 4.21089 0.02022 6.23019 C 8 -0.21303 1.99908 4.19407 0.01988 6.21303 C 9 -0.22971 1.99909 4.21037 0.02025 6.22971 C 10 -0.19257 1.99905 4.17524 0.01828 6.19257 H 11 0.23053 0.00000 0.76875 0.00071 0.76947 H 12 0.23401 0.00000 0.76551 0.00048 0.76599 H 13 0.23416 0.00000 0.76539 0.00045 0.76584 H 14 0.23509 0.00000 0.76442 0.00048 0.76491 H 15 0.23418 0.00000 0.76522 0.00060 0.76582 H 16 0.25111 0.00000 0.74729 0.00160 0.74889 H 17 0.21856 0.00000 0.78071 0.00073 0.78144 O 18 -0.66524 1.99979 6.64278 0.02268 8.66524 H 19 0.24736 0.00000 0.75157 0.00107 0.75264 H 20 0.23457 0.00000 0.76483 0.00060 0.76543 H 21 0.23387 0.00000 0.76552 0.00060 0.76613 ======================================================================= * Total * 0.00000 21.99090 55.77124 0.23786 78.00000 Natural Population -------------------------------------------------------- Core 21.99090 ( 99.9586% of 22) Valence 55.77124 ( 99.5915% of 56) Natural Minimal Basis 77.76214 ( 99.6950% of 78) Natural Rydberg Basis 0.23786 ( 0.3050% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.59)3d( 0.01) C 2 [core]2S( 0.85)2p( 2.45)3p( 0.03)3d( 0.01) C 3 [core]2S( 0.99)2p( 3.37)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.11)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.88)2p( 3.20)3p( 0.02) C 6 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.23)3p( 0.01) C 9 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 10 [core]2S( 0.95)2p( 3.23)3p( 0.01) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.77) H 16 1S( 0.75) H 17 1S( 0.78) O 18 [core]2S( 1.70)2p( 4.95)3d( 0.02) H 19 1S( 0.75) H 20 1S( 0.76) H 21 1S( 0.77) 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 73.64798 4.35202 11 22 0 6 4 5 0.81 2(2) 1.90 73.64798 4.35202 11 22 0 6 4 5 0.81 3(1) 1.80 74.42827 3.57173 11 23 0 5 3 4 0.46 4(2) 1.80 74.42827 3.57173 11 23 0 5 3 4 0.46 5(1) 1.70 74.42827 3.57173 11 23 0 5 3 4 0.46 6(2) 1.70 74.42827 3.57173 11 23 0 5 3 4 0.46 7(1) 1.60 76.37192 1.62808 11 26 0 2 0 4 0.44 8(2) 1.60 76.33415 1.66585 11 26 0 2 0 4 0.46 9(3) 1.60 75.75851 2.24149 11 25 0 3 1 4 0.44 10(4) 1.60 76.37192 1.62808 11 26 0 2 0 4 0.44 11(5) 1.60 76.33415 1.66585 11 26 0 2 0 4 0.46 12(6) 1.60 75.75851 2.24149 11 25 0 3 1 4 0.44 13(7) 1.60 76.37192 1.62808 11 26 0 2 0 4 0.44 14(8) 1.60 76.33415 1.66585 11 26 0 2 0 4 0.46 15(9) 1.60 75.75851 2.24149 11 25 0 3 1 4 0.44 16(1) 1.50 76.37192 1.62808 11 26 0 2 0 4 0.44 17(2) 1.50 76.33415 1.66585 11 26 0 2 0 4 0.46 18(3) 1.50 75.75851 2.24149 11 25 0 3 1 4 0.44 19(4) 1.50 76.37192 1.62808 11 26 0 2 0 4 0.44 20(5) 1.50 76.33415 1.66585 11 26 0 2 0 4 0.46 21(6) 1.50 75.75851 2.24149 11 25 0 3 1 4 0.44 22(7) 1.50 76.37192 1.62808 11 26 0 2 0 4 0.44 23(8) 1.50 76.33415 1.66585 11 26 0 2 0 4 0.46 24(9) 1.50 75.75851 2.24149 11 25 0 3 1 4 0.44 25(1) 1.60 76.37192 1.62808 11 26 0 2 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 21.99092 ( 99.959% of 22) Valence Lewis 54.38099 ( 97.109% of 56) ================== ============================ Total Lewis 76.37192 ( 97.913% of 78) ----------------------------------------------------- Valence non-Lewis 1.48240 ( 1.901% of 78) Rydberg non-Lewis 0.14569 ( 0.187% of 78) ================== ============================ Total non-Lewis 1.62808 ( 2.087% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99130) BD ( 1) C 1 - C 2 ( 51.32%) 0.7164* C 1 s( 27.17%)p 2.68( 72.71%)d 0.00( 0.12%) 0.0002 0.5211 -0.0092 0.0007 0.6029 0.0037 -0.5884 -0.0152 -0.1314 -0.0032 -0.0303 -0.0067 0.0052 0.0030 -0.0143 ( 48.68%) 0.6977* C 2 s( 34.52%)p 1.89( 65.35%)d 0.00( 0.13%) -0.0001 0.5872 0.0177 0.0016 -0.5970 -0.0083 0.5314 -0.0201 0.1192 -0.0041 -0.0317 -0.0070 0.0066 -0.0029 -0.0145 2. (1.99137) BD ( 1) C 1 - H 19 ( 62.36%) 0.7897* C 1 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.11%) 0.0000 -0.5008 -0.0012 0.0000 0.7879 -0.0021 0.3506 -0.0158 0.0640 -0.0033 -0.0228 -0.0042 -0.0022 -0.0168 0.0163 ( 37.64%) 0.6135* H 19 s(100.00%) -1.0000 -0.0008 3. (1.98054) BD ( 1) C 1 - H 20 ( 61.52%) 0.7844* C 1 s( 23.87%)p 3.18( 76.01%)d 0.00( 0.12%) -0.0001 0.4886 0.0027 -0.0003 0.0910 -0.0178 0.3476 0.0061 0.7941 -0.0024 0.0032 0.0107 0.0201 -0.0044 0.0249 ( 38.48%) 0.6203* H 20 s(100.00%) 1.0000 0.0004 4. (1.98061) BD ( 1) C 1 - H 21 ( 61.49%) 0.7842* C 1 s( 23.87%)p 3.18( 76.02%)d 0.00( 0.12%) -0.0001 0.4885 0.0027 -0.0003 0.0738 -0.0177 0.6387 0.0046 -0.5885 0.0051 0.0065 -0.0077 -0.0281 -0.0152 0.0069 ( 38.51%) 0.6206* H 21 s(100.00%) 1.0000 0.0004 5. (1.98394) BD ( 1) C 2 - C 3 ( 48.12%) 0.6937* C 2 s( 34.75%)p 1.87( 65.12%)d 0.00( 0.13%) 0.0001 0.5894 0.0112 -0.0001 0.7771 -0.0014 0.2147 0.0023 0.0348 0.0008 0.0224 0.0040 0.0001 0.0238 -0.0150 ( 51.88%) 0.7203* C 3 s( 32.13%)p 2.11( 67.77%)d 0.00( 0.10%) 0.0000 0.5668 0.0012 0.0003 -0.7841 -0.0138 -0.2465 0.0100 -0.0428 0.0015 0.0166 0.0031 0.0010 0.0222 -0.0164 6. (1.99661) BD ( 1) C 2 - O 18 ( 33.89%) 0.5822* C 2 s( 30.63%)p 2.26( 69.18%)d 0.01( 0.19%) 0.0001 -0.5518 0.0431 0.0034 0.1920 0.0228 0.7894 0.0626 0.1647 0.0127 -0.0178 -0.0039 -0.0127 0.0355 0.0135 ( 66.11%) 0.8131* O 18 s( 42.94%)p 1.32( 56.61%)d 0.01( 0.45%) 0.0000 -0.6553 0.0061 0.0024 -0.1816 -0.0008 -0.7156 -0.0087 -0.1447 -0.0018 -0.0272 -0.0056 -0.0209 0.0498 0.0281 7. (1.98339) BD ( 2) C 2 - O 18 ( 29.16%) 0.5400* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0010 -0.0001 -0.0001 0.0125 -0.0007 -0.2059 0.0102 0.9757 -0.0483 0.0017 -0.0115 -0.0494 -0.0111 -0.0184 ( 70.84%) 0.8417* O 18 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0016 0.0001 0.0000 0.0144 -0.0001 -0.2026 0.0003 0.9769 -0.0011 -0.0023 0.0158 0.0596 0.0131 0.0221 8. (1.98263) BD ( 1) C 3 - C 4 ( 49.83%) 0.7059* C 3 s( 37.71%)p 1.65( 62.21%)d 0.00( 0.08%) 0.0000 0.6138 -0.0189 0.0016 0.6035 0.0319 -0.4869 -0.0123 -0.1402 -0.0019 -0.0240 -0.0062 0.0048 0.0037 -0.0112 ( 50.17%) 0.7083* C 4 s( 37.63%)p 1.66( 62.29%)d 0.00( 0.08%) 0.0000 0.6131 -0.0184 0.0008 -0.5785 -0.0234 0.5301 0.0112 0.0813 0.0065 -0.0245 -0.0042 0.0035 0.0005 -0.0125 9. (1.88598) BD ( 2) C 3 - C 4 ( 57.05%) 0.7553* C 3 s( 0.03%)p99.99( 99.87%)d 2.97( 0.10%) 0.0001 0.0178 -0.0019 0.0000 0.0293 0.0019 -0.2215 0.0059 0.9737 -0.0276 -0.0046 0.0161 -0.0235 -0.0048 -0.0098 ( 42.95%) 0.6554* C 4 s( 0.03%)p99.99( 99.81%)d 5.46( 0.16%) 0.0000 0.0170 -0.0018 -0.0004 -0.0026 -0.0025 -0.1734 0.0083 0.9836 -0.0195 0.0054 -0.0258 0.0276 0.0054 0.0105 10. (1.98265) BD ( 1) C 3 - H 17 ( 61.02%) 0.7811* C 3 s( 30.10%)p 2.32( 69.80%)d 0.00( 0.10%) -0.0005 0.5485 0.0120 -0.0021 0.1333 -0.0023 0.8071 -0.0055 0.1696 0.0010 0.0076 0.0015 0.0114 -0.0254 -0.0146 ( 38.98%) 0.6244* H 17 s(100.00%) 1.0000 0.0015 11. (1.97873) BD ( 1) C 4 - C 5 ( 48.96%) 0.6997* C 4 s( 33.96%)p 1.94( 65.93%)d 0.00( 0.10%) 0.0000 0.5827 -0.0081 -0.0008 0.7901 0.0110 0.1850 -0.0124 0.0247 -0.0042 0.0128 0.0016 0.0017 0.0240 -0.0170 ( 51.04%) 0.7144* C 5 s( 32.08%)p 2.11( 67.82%)d 0.00( 0.10%) -0.0001 0.5664 0.0001 -0.0016 -0.8086 0.0033 -0.1525 -0.0060 -0.0327 -0.0012 0.0111 0.0019 -0.0004 0.0247 -0.0162 12. (1.97829) BD ( 1) C 4 - H 16 ( 62.66%) 0.7916* C 4 s( 28.38%)p 2.52( 71.51%)d 0.00( 0.11%) 0.0005 -0.5323 -0.0219 0.0000 0.1980 0.0014 0.8078 -0.0166 0.1522 0.0005 -0.0124 -0.0025 -0.0093 0.0243 0.0166 ( 37.34%) 0.6111* H 16 s(100.00%) -1.0000 -0.0034 13. (1.97616) BD ( 1) C 5 - C 6 ( 51.19%) 0.7155* C 5 s( 33.78%)p 1.96( 66.13%)d 0.00( 0.08%) -0.0002 0.5812 0.0004 0.0008 0.5200 -0.0045 -0.6183 -0.0159 0.0916 0.0031 -0.0240 0.0032 -0.0048 -0.0047 -0.0142 ( 48.81%) 0.6986* C 6 s( 34.82%)p 1.87( 65.09%)d 0.00( 0.09%) -0.0001 0.5900 -0.0069 0.0014 -0.5336 -0.0284 0.5947 -0.0001 -0.1082 -0.0022 -0.0250 0.0041 -0.0051 -0.0047 -0.0148 14. (1.63928) BD ( 2) C 5 - C 6 ( 51.86%) 0.7202* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0013 -0.0007 -0.0002 -0.0579 0.0029 0.0996 -0.0028 0.9930 -0.0175 0.0034 0.0172 -0.0094 -0.0006 0.0032 ( 48.14%) 0.6938* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0001 -0.0002 -0.0003 -0.0001 -0.0732 0.0018 0.1147 -0.0024 0.9902 -0.0176 -0.0022 -0.0023 0.0256 -0.0027 -0.0050 15. (1.97530) BD ( 1) C 5 - C 10 ( 51.13%) 0.7151* C 5 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) -0.0003 0.5836 -0.0012 0.0011 0.2671 -0.0109 0.7636 0.0141 -0.0618 -0.0043 0.0157 -0.0010 -0.0036 -0.0192 -0.0142 ( 48.87%) 0.6991* C 10 s( 34.67%)p 1.88( 65.24%)d 0.00( 0.09%) -0.0001 0.5888 -0.0073 0.0013 -0.3063 -0.0268 -0.7430 -0.0093 0.0761 -0.0020 0.0167 -0.0019 -0.0050 -0.0194 -0.0151 16. (1.98132) BD ( 1) C 6 - C 7 ( 50.21%) 0.7086* C 6 s( 35.63%)p 1.80( 64.28%)d 0.00( 0.09%) -0.0001 0.5968 -0.0111 -0.0003 0.7894 0.0294 0.1258 -0.0314 0.0439 0.0056 0.0105 0.0026 0.0006 0.0233 -0.0149 ( 49.79%) 0.7056* C 7 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) -0.0001 0.5924 -0.0099 0.0005 -0.7871 -0.0197 -0.1581 -0.0396 -0.0385 0.0028 0.0073 0.0029 0.0003 0.0247 -0.0154 17. (1.98381) BD ( 1) C 6 - H 15 ( 61.73%) 0.7857* C 6 s( 29.50%)p 2.39( 70.40%)d 0.00( 0.10%) 0.0004 -0.5429 -0.0146 0.0008 0.2891 -0.0129 0.7844 -0.0115 -0.0696 0.0004 -0.0181 0.0014 0.0041 0.0204 0.0160 ( 38.27%) 0.6186* H 15 s(100.00%) -1.0000 -0.0014 18. (1.98183) BD ( 1) C 7 - C 8 ( 50.03%) 0.7073* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) -0.0001 0.5921 -0.0086 0.0006 0.2971 0.0424 0.7449 0.0119 -0.0575 0.0017 0.0155 -0.0012 -0.0039 -0.0203 -0.0150 ( 49.97%) 0.7069* C 8 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) -0.0001 0.5923 -0.0088 0.0005 -0.2589 0.0245 -0.7580 -0.0362 0.0690 0.0057 0.0178 -0.0014 -0.0037 -0.0184 -0.0150 19. (1.65568) BD ( 2) C 7 - C 8 ( 50.71%) 0.7121* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0018 0.0001 0.0000 -0.0711 0.0017 0.1062 -0.0030 0.9910 -0.0270 -0.0027 -0.0078 0.0257 -0.0023 -0.0059 ( 49.29%) 0.7021* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0009 0.0002 0.0000 -0.0684 0.0019 0.1128 -0.0031 0.9905 -0.0273 -0.0014 -0.0229 -0.0160 0.0033 0.0001 20. (1.98434) BD ( 1) C 7 - H 14 ( 61.78%) 0.7860* C 7 s( 29.77%)p 2.36( 70.12%)d 0.00( 0.10%) 0.0003 -0.5454 -0.0152 0.0008 -0.5325 0.0102 0.6370 -0.0130 -0.1075 0.0021 0.0265 -0.0045 0.0054 0.0050 0.0154 ( 38.22%) 0.6182* H 14 s(100.00%) -1.0000 -0.0011 21. (1.98183) BD ( 1) C 8 - C 9 ( 49.95%) 0.7067* C 8 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) -0.0001 0.5915 -0.0088 0.0004 -0.4999 0.0107 0.6216 0.0426 -0.1048 -0.0042 -0.0252 0.0046 -0.0051 -0.0027 -0.0147 ( 50.05%) 0.7075* C 9 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5920 -0.0087 0.0006 0.5296 0.0437 -0.5944 0.0036 0.1134 0.0025 -0.0246 0.0045 -0.0056 -0.0054 -0.0145 22. (1.98471) BD ( 1) C 8 - H 13 ( 61.74%) 0.7857* C 8 s( 29.86%)p 2.35( 70.03%)d 0.00( 0.10%) -0.0003 0.5463 0.0144 -0.0007 0.8223 -0.0158 0.1491 -0.0030 0.0403 -0.0006 0.0097 0.0025 0.0004 0.0258 -0.0162 ( 38.26%) 0.6186* H 13 s(100.00%) 1.0000 0.0011 23. (1.98129) BD ( 1) C 9 - C 10 ( 49.76%) 0.7054* C 9 s( 35.20%)p 1.84( 64.71%)d 0.00( 0.09%) -0.0001 0.5932 -0.0099 0.0006 -0.7922 -0.0317 -0.1255 0.0303 -0.0433 -0.0062 0.0105 0.0024 0.0005 0.0234 -0.0152 ( 50.24%) 0.7088* C 10 s( 35.70%)p 1.80( 64.22%)d 0.00( 0.09%) -0.0001 0.5974 -0.0105 -0.0001 0.7845 0.0173 0.1528 0.0391 0.0390 -0.0029 0.0069 0.0029 0.0005 0.0244 -0.0148 24. (1.67156) BD ( 2) C 9 - C 10 ( 50.74%) 0.7123* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0017 0.0007 0.0001 -0.0727 0.0025 0.1256 -0.0037 0.9886 -0.0266 -0.0012 -0.0198 -0.0193 0.0039 0.0015 ( 49.26%) 0.7019* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0005 0.0010 0.0002 -0.0753 0.0034 0.1326 -0.0025 0.9877 -0.0201 0.0039 0.0253 -0.0096 -0.0005 0.0056 25. (1.98437) BD ( 1) C 9 - H 12 ( 61.73%) 0.7857* C 9 s( 29.69%)p 2.36( 70.21%)d 0.00( 0.10%) -0.0003 0.5447 0.0151 -0.0009 0.2876 -0.0051 0.7828 -0.0156 -0.0793 0.0017 0.0175 -0.0018 -0.0049 -0.0208 -0.0159 ( 38.27%) 0.6187* H 12 s(100.00%) 1.0000 0.0011 26. (1.98358) BD ( 1) C 10 - H 11 ( 61.55%) 0.7846* C 10 s( 29.58%)p 2.38( 70.32%)d 0.00( 0.10%) -0.0003 0.5437 0.0142 -0.0008 -0.5313 0.0160 0.6361 -0.0072 -0.1263 0.0002 -0.0263 0.0056 -0.0069 -0.0046 -0.0150 ( 38.45%) 0.6200* H 11 s(100.00%) 1.0000 0.0012 27. (1.99938) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 28. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99897) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99900) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99909) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99909) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99909) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (1.99906) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99978) CR ( 1) O 18 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 38. (1.97899) LP ( 1) O 18 s( 56.99%)p 0.75( 42.94%)d 0.00( 0.07%) -0.0005 0.7549 0.0035 0.0013 -0.1727 -0.0018 -0.6192 -0.0072 -0.1271 -0.0015 -0.0117 -0.0024 -0.0078 0.0195 0.0098 39. (1.92088) LP ( 2) O 18 s( 0.01%)p99.99( 99.75%)d16.04( 0.23%) 0.0000 0.0114 0.0038 0.0009 0.9667 -0.0071 -0.2426 0.0012 -0.0645 0.0003 0.0408 0.0082 -0.0053 0.0236 -0.0015 40. (0.00265) RY*( 1) C 1 s( 0.02%)p99.99( 96.93%)d99.99( 3.05%) 0.0000 -0.0055 0.0085 0.0091 -0.0217 -0.6638 -0.0096 -0.7135 -0.0017 -0.1379 -0.0684 -0.0116 0.0219 -0.1551 0.0337 41. (0.00055) RY*( 2) C 1 s( 26.66%)p 2.64( 70.52%)d 0.11( 2.82%) 0.0000 -0.0113 0.5163 -0.0014 0.0146 -0.6326 -0.0196 0.5363 -0.0041 0.1292 -0.0207 -0.0043 -0.0449 0.1597 0.0156 42. (0.00034) RY*( 3) C 1 s( 0.00%)p 1.00( 60.59%)d 0.65( 39.41%) 0.0000 -0.0001 0.0043 -0.0002 -0.0002 -0.0175 0.0046 0.1629 -0.0230 -0.7606 0.0503 -0.2054 0.5398 0.1173 0.2102 43. (0.00011) RY*( 4) C 1 s( 32.79%)p 0.64( 21.14%)d 1.41( 46.08%) 0.0000 0.0070 0.5625 0.1068 -0.0109 0.3021 0.0234 -0.3372 0.0050 -0.0752 -0.4100 -0.0952 -0.0633 0.5156 -0.1174 44. (0.00000) RY*( 5) C 1 s( 99.19%)p 0.00( 0.28%)d 0.01( 0.53%) 45. (0.00001) RY*( 6) C 1 s( 9.65%)p 0.59( 5.70%)d 8.77( 84.65%) 46. (0.00001) RY*( 7) C 1 s( 0.47%)p 6.14( 2.85%)d99.99( 96.68%) 47. (0.00001) RY*( 8) C 1 s( 0.12%)p99.99( 32.68%)d99.99( 67.20%) 48. (0.00001) RY*( 9) C 1 s( 30.91%)p 0.19( 5.80%)d 2.05( 63.28%) 49. (0.00000) RY*(10) C 1 s( 0.20%)p19.52( 3.97%)d99.99( 95.83%) 50. (0.01838) RY*( 1) C 2 s( 14.21%)p 6.04( 85.77%)d 0.00( 0.03%) 0.0000 0.0472 0.3734 -0.0200 -0.0278 0.1160 -0.0552 0.8976 -0.0115 0.1861 0.0090 0.0007 -0.0028 -0.0102 0.0094 51. (0.00544) RY*( 2) C 2 s( 0.24%)p99.99( 74.99%)d99.99( 24.77%) 0.0000 -0.0111 -0.0171 0.0446 0.0255 -0.8573 0.0037 0.1173 -0.0004 0.0248 -0.4248 -0.0886 0.0583 -0.2362 -0.0135 52. (0.00264) RY*( 3) C 2 s( 3.04%)p 7.91( 24.03%)d24.01( 72.93%) 0.0000 0.0047 0.1740 0.0090 0.0340 0.4717 -0.0203 -0.1270 -0.0024 -0.0106 -0.7744 -0.1492 0.0939 -0.3133 0.0207 53. (0.00235) RY*( 4) C 2 s( 0.02%)p99.99( 50.52%)d99.99( 49.46%) 0.0000 0.0002 0.0151 -0.0037 0.0000 0.0129 0.0143 0.1346 -0.0723 -0.6939 0.0155 -0.2057 -0.6162 -0.1439 -0.2273 54. (0.00076) RY*( 5) C 2 s( 56.55%)p 0.19( 10.54%)d 0.58( 32.91%) 0.0000 -0.0064 0.7518 0.0135 -0.0079 -0.1549 -0.0426 -0.2720 -0.0080 -0.0741 -0.1149 0.0058 -0.0763 0.5545 -0.0512 55. (0.00073) RY*( 6) C 2 s( 0.11%)p99.99( 20.05%)d99.99( 79.85%) 0.0000 -0.0004 0.0324 0.0031 -0.0004 -0.0021 -0.0022 -0.1048 0.0005 0.4353 0.1672 -0.8533 -0.1964 -0.0267 -0.0561 56. (0.00026) RY*( 7) C 2 s( 28.71%)p 0.15( 4.40%)d 2.33( 66.89%) 0.0000 -0.0129 0.5006 0.1905 0.0083 -0.0398 0.0188 -0.1992 0.0044 -0.0477 0.4042 0.0846 0.1330 -0.6885 0.0818 57. (0.00009) RY*( 8) C 2 s( 96.56%)p 0.01( 0.70%)d 0.03( 2.75%) 58. (0.00002) RY*( 9) C 2 s( 0.58%)p48.02( 27.82%)d99.99( 71.60%) 59. (0.00001) RY*(10) C 2 s( 0.09%)p20.27( 1.85%)d99.99( 98.06%) 60. (0.00499) RY*( 1) C 3 s( 2.98%)p31.46( 93.62%)d 1.14( 3.40%) 0.0000 0.0018 0.1700 0.0289 0.0008 -0.5007 -0.0167 -0.8146 -0.0017 -0.1471 0.0282 0.0072 0.0404 -0.1776 -0.0051 61. (0.00377) RY*( 2) C 3 s( 0.11%)p99.99( 98.61%)d11.41( 1.28%) 0.0000 -0.0113 -0.0040 0.0313 -0.0299 0.8404 0.0134 -0.5009 0.0009 -0.1669 0.0803 0.0149 -0.0144 0.0767 -0.0076 62. (0.00103) RY*( 3) C 3 s( 0.59%)p99.99( 95.19%)d 7.10( 4.22%) 0.0000 -0.0011 0.0770 0.0022 0.0004 0.0606 -0.0073 -0.2030 0.0275 0.9519 0.0644 -0.1704 -0.0847 0.0317 -0.0289 63. (0.00066) RY*( 4) C 3 s( 95.11%)p 0.03( 3.08%)d 0.02( 1.81%) 0.0000 0.0051 0.9738 0.0534 0.0146 0.0659 -0.0143 0.1512 -0.0041 -0.0562 0.0593 0.0179 -0.0167 0.1152 0.0270 64. (0.00013) RY*( 5) C 3 s( 5.91%)p 0.52( 3.10%)d15.39( 90.99%) 0.0000 -0.0016 -0.0556 0.2367 0.0066 -0.1180 0.0285 -0.1247 0.0002 0.0251 -0.4252 0.2976 -0.1464 0.7807 -0.0978 65. (0.00011) RY*( 6) C 3 s( 2.99%)p 0.81( 2.42%)d31.58( 94.58%) 0.0000 -0.0006 -0.0059 0.1730 -0.0083 -0.0203 0.0093 -0.0101 0.0144 -0.1528 -0.2345 -0.9247 0.0328 0.1827 0.0367 66. (0.00005) RY*( 7) C 3 s( 1.03%)p 2.50( 2.58%)d93.56( 96.39%) 67. (0.00001) RY*( 8) C 3 s( 0.10%)p10.38( 1.01%)d99.99( 98.90%) 68. (0.00001) RY*( 9) C 3 s( 90.96%)p 0.01( 0.53%)d 0.09( 8.50%) 69. (0.00001) RY*(10) C 3 s( 0.24%)p 0.93( 0.23%)d99.99( 99.53%) 70. (0.00777) RY*( 1) C 4 s( 0.91%)p99.99( 96.41%)d 2.97( 2.69%) 0.0000 -0.0033 0.0949 0.0065 0.0096 0.4610 0.0211 0.8649 -0.0015 0.0548 0.0497 -0.0077 0.0333 -0.1523 -0.0049 71. (0.00559) RY*( 2) C 4 s( 0.93%)p99.99( 97.92%)d 1.23( 1.14%) 0.0000 0.0119 0.0958 0.0042 -0.0252 0.8598 0.0030 -0.4759 0.0107 0.1126 -0.0931 0.0403 -0.0010 -0.0339 -0.0016 72. (0.00111) RY*( 3) C 4 s( 0.09%)p99.99( 42.36%)d99.99( 57.56%) 0.0000 0.0021 0.0288 0.0062 -0.0076 0.1138 0.0054 -0.0169 -0.0355 -0.6395 0.0306 -0.7375 0.1180 0.1081 0.0711 73. (0.00047) RY*( 4) C 4 s( 85.70%)p 0.06( 5.06%)d 0.11( 9.24%) 0.0000 0.0062 0.9257 -0.0089 -0.0022 -0.1055 0.0329 -0.0648 0.0085 -0.1847 0.2078 0.1713 -0.0369 -0.1236 0.0567 74. (0.00013) RY*( 5) C 4 s( 5.72%)p 5.15( 29.47%)d11.32( 64.81%) 0.0000 0.0010 0.2363 0.0374 0.0279 -0.1499 0.0015 -0.0251 -0.0033 0.5204 -0.4792 -0.4995 0.1588 -0.3585 0.1233 75. (0.00004) RY*( 6) C 4 s( 16.88%)p 1.12( 18.95%)d 3.80( 64.17%) 76. (0.00003) RY*( 7) C 4 s( 27.49%)p 0.32( 8.89%)d 2.31( 63.63%) 77. (0.00001) RY*( 8) C 4 s( 2.04%)p 0.13( 0.27%)d47.82( 97.68%) 78. (0.00001) RY*( 9) C 4 s( 58.17%)p 0.02( 1.03%)d 0.70( 40.80%) 79. (0.00001) RY*(10) C 4 s( 2.07%)p 0.04( 0.09%)d47.19( 97.84%) 80. (0.00734) RY*( 1) C 5 s( 0.86%)p99.99( 96.42%)d 3.18( 2.72%) 0.0000 -0.0038 0.0911 0.0155 -0.0122 -0.8657 -0.0125 0.4627 0.0053 0.0197 -0.1365 -0.0186 -0.0235 -0.0875 0.0043 81. (0.00624) RY*( 2) C 5 s( 1.16%)p82.39( 95.90%)d 2.53( 2.94%) 0.0000 -0.0069 0.1057 0.0207 -0.0066 -0.4453 0.0114 -0.8660 -0.0049 -0.1025 0.0514 0.0062 -0.0073 -0.1628 0.0125 82. (0.00109) RY*( 3) C 5 s( 0.40%)p99.99( 81.40%)d45.61( 18.20%) 0.0000 0.0010 0.0558 0.0295 -0.0013 -0.0248 0.0064 -0.0891 0.0232 0.8971 0.0486 -0.3953 0.1435 0.0066 -0.0523 83. (0.00086) RY*( 4) C 5 s( 0.06%)p81.03( 4.96%)d99.99( 94.98%) 0.0000 -0.0002 0.0247 0.0016 -0.0017 0.0153 -0.0008 0.0258 0.0085 -0.2205 -0.0950 -0.1526 0.9274 -0.1175 -0.2086 84. (0.00035) RY*( 5) C 5 s( 21.59%)p 0.54( 11.70%)d 3.09( 66.71%) 0.0000 0.0022 0.4641 -0.0228 0.0005 0.0858 -0.0133 0.0914 0.0058 -0.3180 0.2632 -0.7303 -0.1956 -0.1563 0.0416 85. (0.00027) RY*( 6) C 5 s( 67.80%)p 0.07( 4.41%)d 0.41( 27.79%) 0.0000 0.0041 0.8147 -0.1197 -0.0032 0.1198 0.0004 0.0487 -0.0047 0.1655 -0.0165 0.4782 0.0979 -0.1595 0.1179 86. (0.00015) RY*( 7) C 5 s( 7.59%)p 0.29( 2.17%)d11.89( 90.24%) 0.0000 0.0006 0.2586 0.0952 0.0045 0.0154 0.0296 -0.1225 0.0014 -0.0744 -0.7005 -0.1907 -0.0492 0.6106 -0.0084 87. (0.00007) RY*( 8) C 5 s( 3.12%)p 0.89( 2.78%)d30.16( 94.10%) 88. (0.00003) RY*( 9) C 5 s( 93.76%)p 0.00( 0.43%)d 0.06( 5.81%) 89. (0.00001) RY*(10) C 5 s( 3.73%)p 0.02( 0.06%)d25.81( 96.21%) 90. (0.00624) RY*( 1) C 6 s( 0.22%)p99.99( 96.08%)d16.57( 3.69%) 0.0000 -0.0070 0.0417 0.0209 -0.0110 -0.4485 -0.0269 -0.8677 0.0024 0.0770 -0.1196 0.0197 0.0099 0.1485 0.0101 91. (0.00343) RY*( 2) C 6 s( 0.22%)p99.99( 98.83%)d 4.33( 0.95%) 0.0000 -0.0123 0.0410 0.0190 -0.0407 0.8844 0.0137 -0.4404 -0.0055 0.1015 -0.0878 0.0017 -0.0081 -0.0407 0.0068 92. (0.00093) RY*( 3) C 6 s( 0.05%)p99.99( 22.84%)d99.99( 77.10%) 0.0000 0.0000 0.0220 0.0058 0.0010 0.0257 0.0003 -0.0580 0.0027 -0.4737 0.0910 0.7924 -0.3273 -0.0433 0.1607 93. (0.00064) RY*( 4) C 6 s( 0.01%)p99.99( 73.59%)d99.99( 26.39%) 0.0000 0.0001 0.0109 0.0023 0.0029 0.0434 -0.0022 -0.0981 -0.0160 -0.8510 -0.0682 -0.5049 -0.0202 0.0134 -0.0614 94. (0.00022) RY*( 5) C 6 s( 91.67%)p 0.00( 0.42%)d 0.09( 7.91%) 0.0000 0.0061 0.9562 0.0479 0.0188 -0.0464 0.0187 0.0324 -0.0011 0.0165 -0.0348 -0.0314 0.0250 -0.2611 0.0901 95. (0.00010) RY*( 6) C 6 s( 2.35%)p 0.47( 1.10%)d41.04( 96.55%) 96. (0.00001) RY*( 7) C 6 s( 99.80%)p 0.00( 0.06%)d 0.00( 0.15%) 97. (0.00001) RY*( 8) C 6 s( 0.04%)p99.03( 3.50%)d99.99( 96.46%) 98. (0.00002) RY*( 9) C 6 s( 4.63%)p 0.82( 3.80%)d19.77( 91.57%) 99. (0.00001) RY*(10) C 6 s( 1.06%)p 0.06( 0.07%)d93.13( 98.87%) 100. (0.00615) RY*( 1) C 7 s( 0.72%)p99.99( 95.16%)d 5.76( 4.12%) 0.0000 -0.0113 0.0773 0.0325 0.0210 0.6090 -0.0241 -0.7514 0.0041 0.1228 0.1978 -0.0207 0.0186 0.0361 0.0067 101. (0.00367) RY*( 2) C 7 s( 0.19%)p99.99( 99.46%)d 1.81( 0.35%) 0.0000 0.0001 0.0434 0.0044 -0.0430 0.7714 -0.0345 0.6297 0.0010 -0.0075 -0.0064 0.0017 0.0060 0.0580 0.0035 102. (0.00081) RY*( 3) C 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0001 0.0050 -0.0025 0.0006 0.0015 -0.0014 0.0019 -0.0108 0.0053 0.0397 0.7500 0.6471 -0.1279 -0.0257 103. (0.00058) RY*( 4) C 7 s( 0.04%)p99.99( 94.46%)d99.99( 5.50%) 0.0000 0.0000 0.0194 0.0043 -0.0015 -0.0735 0.0028 0.0994 0.0203 0.9638 -0.0318 -0.1522 0.1674 -0.0051 -0.0529 104. (0.00023) RY*( 5) C 7 s( 94.26%)p 0.00( 0.37%)d 0.06( 5.37%) 0.0000 0.0047 0.9705 0.0260 -0.0177 -0.0495 0.0199 -0.0001 -0.0038 -0.0223 -0.1956 0.0055 -0.0177 -0.0974 0.0750 105. (0.00011) RY*( 6) C 7 s( 0.40%)p 1.19( 0.48%)d99.99( 99.12%) 0.0000 0.0007 0.0584 -0.0247 0.0268 -0.0470 0.0238 -0.0357 -0.0009 -0.0052 -0.1844 0.0868 0.1026 0.9690 0.0157 106. (0.00001) RY*( 7) C 7 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.07%) 107. (0.00001) RY*( 8) C 7 s( 0.55%)p 0.02( 0.01%)d99.99( 99.44%) 108. (0.00001) RY*( 9) C 7 s( 3.99%)p 1.18( 4.69%)d22.90( 91.32%) 109. (0.00000) RY*(10) C 7 s( 0.07%)p81.23( 5.56%)d99.99( 94.37%) 110. (0.00601) RY*( 1) C 8 s( 0.94%)p99.99( 94.73%)d 4.58( 4.32%) 0.0000 -0.0112 0.0907 0.0328 0.0311 0.9566 0.0056 0.1711 0.0014 0.0449 -0.0716 -0.0080 -0.0247 -0.1929 0.0149 111. (0.00342) RY*( 2) C 8 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0001 0.0023 0.0006 -0.0097 0.1681 0.0538 -0.9744 -0.0067 0.1264 -0.0535 0.0067 0.0026 0.0191 -0.0001 112. (0.00084) RY*( 3) C 8 s( 0.00%)p 1.00( 2.96%)d32.75( 97.03%) 0.0000 0.0000 0.0069 -0.0007 -0.0005 0.0096 0.0008 -0.0163 0.0080 -0.1709 -0.0839 -0.1155 0.9477 -0.1047 -0.2022 113. (0.00068) RY*( 4) C 8 s( 0.01%)p 1.00( 91.98%)d 0.09( 8.01%) 0.0000 0.0000 0.0071 0.0031 -0.0017 -0.0663 0.0021 0.1128 0.0227 0.9498 -0.0419 -0.2420 0.1283 0.0011 -0.0577 114. (0.00017) RY*( 5) C 8 s( 92.89%)p 0.00( 0.23%)d 0.07( 6.88%) 0.0000 0.0057 0.9638 -0.0058 -0.0260 -0.0396 -0.0057 -0.0041 -0.0014 -0.0068 0.0579 -0.0002 0.0455 0.2270 0.1087 115. (0.00012) RY*( 6) C 8 s( 0.05%)p 8.89( 0.43%)d99.99( 99.52%) 0.0000 0.0001 0.0220 -0.0014 -0.0069 0.0098 0.0349 -0.0535 -0.0046 0.0091 0.9306 -0.1369 0.0277 -0.3309 -0.0092 116. (0.00001) RY*( 7) C 8 s( 1.25%)p 0.01( 0.01%)d78.98( 98.74%) 117. (0.00001) RY*( 8) C 8 s( 99.89%)p 0.00( 0.10%)d 0.00( 0.01%) 118. (0.00001) RY*( 9) C 8 s( 5.02%)p 1.00( 5.04%)d17.93( 89.95%) 119. (0.00000) RY*(10) C 8 s( 0.01%)p 1.00( 5.13%)d18.48( 94.86%) 120. (0.00621) RY*( 1) C 9 s( 0.80%)p99.99( 95.12%)d 5.11( 4.08%) 0.0000 -0.0113 0.0825 0.0323 0.0117 0.3177 0.0296 0.9167 -0.0030 -0.0946 -0.1293 0.0259 0.0107 0.1522 0.0113 121. (0.00366) RY*( 2) C 9 s( 0.22%)p99.99( 99.42%)d 1.63( 0.36%) 0.0000 0.0001 0.0467 0.0042 -0.0517 0.9355 0.0172 -0.3165 -0.0063 0.1261 0.0402 -0.0120 0.0099 0.0414 0.0018 122. (0.00084) RY*( 3) C 9 s( 0.09%)p 8.75( 0.82%)d99.99( 99.08%) 0.0000 0.0002 0.0304 0.0038 0.0011 -0.0187 -0.0023 0.0139 -0.0099 0.0871 -0.1338 -0.9232 0.2969 0.0278 -0.1778 123. (0.00056) RY*( 4) C 9 s( 0.41%)p99.99( 93.04%)d15.84( 6.55%) 0.0000 0.0003 0.0640 0.0066 -0.0010 -0.0888 0.0004 0.1255 0.0212 0.9520 0.0297 0.0019 -0.2471 0.0238 0.0543 124. (0.00025) RY*( 5) C 9 s( 93.90%)p 0.01( 0.82%)d 0.06( 5.28%) 0.0000 0.0050 0.9685 0.0322 -0.0103 -0.0457 -0.0245 -0.0359 0.0008 -0.0641 0.0612 -0.0010 0.0065 -0.2083 0.0748 125. (0.00012) RY*( 6) C 9 s( 0.70%)p 0.71( 0.50%)d99.99( 98.81%) 0.0000 0.0009 0.0797 -0.0248 0.0328 -0.0560 -0.0137 0.0174 0.0042 -0.0159 0.7676 -0.0466 0.1405 0.6139 0.0075 126. (0.00001) RY*( 7) C 9 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.08%) 127. (0.00001) RY*( 8) C 9 s( 0.66%)p 0.06( 0.04%)d99.99( 99.31%) 128. (0.00001) RY*( 9) C 9 s( 3.42%)p 1.37( 4.69%)d26.89( 91.89%) 129. (0.00000) RY*(10) C 9 s( 0.02%)p99.99( 5.76%)d99.99( 94.22%) 130. (0.00586) RY*( 1) C 10 s( 0.18%)p99.99( 95.91%)d21.79( 3.91%) 0.0000 -0.0076 0.0355 0.0219 -0.0213 -0.6634 0.0208 0.7089 -0.0030 -0.1245 0.1930 -0.0205 0.0229 0.0297 0.0065 131. (0.00360) RY*( 2) C 10 s( 0.32%)p99.99( 98.94%)d 2.36( 0.75%) 0.0000 -0.0117 0.0521 0.0178 -0.0323 0.7341 -0.0283 0.6668 -0.0007 -0.0629 0.0321 -0.0200 -0.0151 -0.0762 0.0042 132. (0.00086) RY*( 3) C 10 s( 0.05%)p99.99( 17.72%)d99.99( 82.24%) 0.0000 0.0000 0.0201 0.0075 -0.0012 -0.0305 0.0025 0.0526 0.0196 0.4160 -0.0524 -0.6673 -0.6005 0.1116 0.0355 133. (0.00061) RY*( 4) C 10 s( 0.15%)p99.99( 78.19%)d99.99( 21.66%) 0.0000 -0.0008 0.0371 0.0113 0.0034 0.0319 0.0001 -0.1282 -0.0073 -0.8743 -0.0326 -0.4452 -0.1115 0.0574 -0.0403 134. (0.00023) RY*( 5) C 10 s( 91.61%)p 0.01( 0.49%)d 0.09( 7.90%) 0.0000 0.0059 0.9560 0.0456 0.0232 -0.0472 -0.0116 -0.0384 0.0024 0.0220 -0.1524 0.0192 0.0041 -0.2161 0.0932 135. (0.00009) RY*( 6) C 10 s( 2.14%)p 0.39( 0.83%)d45.35( 97.03%) 136. (0.00003) RY*( 7) C 10 s( 5.64%)p 0.64( 3.61%)d16.09( 90.75%) 137. (0.00001) RY*( 8) C 10 s( 0.01%)p 1.00( 3.95%)d24.30( 96.04%) 138. (0.00001) RY*( 9) C 10 s( 97.06%)p 0.00( 0.04%)d 0.03( 2.91%) 139. (0.00001) RY*(10) C 10 s( 2.91%)p 0.22( 0.63%)d33.18( 96.46%) 140. (0.00071) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 141. (0.00048) RY*( 1) H 12 s(100.00%) -0.0011 1.0000 142. (0.00045) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 143. (0.00048) RY*( 1) H 14 s(100.00%) -0.0011 1.0000 144. (0.00061) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 145. (0.00161) RY*( 1) H 16 s(100.00%) -0.0034 1.0000 146. (0.00073) RY*( 1) H 17 s(100.00%) -0.0015 1.0000 147. (0.00338) RY*( 1) O 18 s( 0.69%)p99.99( 97.54%)d 2.58( 1.78%) 0.0000 -0.0002 0.0829 0.0043 -0.0131 -0.9597 0.0043 0.2245 0.0010 0.0611 0.1063 0.0213 -0.0231 0.0727 0.0137 148. (0.00033) RY*( 2) O 18 s( 0.05%)p99.99( 96.52%)d65.47( 3.43%) 0.0000 0.0005 0.0172 -0.0151 0.0004 -0.0110 0.0000 0.2073 0.0060 -0.9602 0.0241 -0.1714 -0.0647 -0.0008 -0.0121 149. (0.00028) RY*( 3) O 18 s( 49.07%)p 0.10( 4.76%)d 0.94( 46.17%) 0.0000 0.0174 0.6835 -0.1522 0.0109 0.0220 0.0506 -0.2097 0.0100 -0.0185 -0.2864 -0.0531 -0.2107 0.4936 0.2980 150. (0.00009) RY*( 4) O 18 s( 20.54%)p 2.55( 52.31%)d 1.32( 27.15%) 151. (0.00005) RY*( 5) O 18 s( 6.18%)p 2.69( 16.61%)d12.50( 77.21%) 152. (0.00001) RY*( 6) O 18 s( 92.97%)p 0.00( 0.10%)d 0.07( 6.93%) 153. (0.00002) RY*( 7) O 18 s( 27.47%)p 1.07( 29.41%)d 1.57( 43.12%) 154. (0.00000) RY*( 8) O 18 s( 0.47%)p 1.78( 0.84%)d99.99( 98.69%) 155. (0.00001) RY*( 9) O 18 s( 0.01%)p 1.00( 3.00%)d32.33( 96.99%) 156. (0.00000) RY*(10) O 18 s( 2.61%)p 0.02( 0.06%)d37.35( 97.33%) 157. (0.00107) RY*( 1) H 19 s(100.00%) -0.0008 1.0000 158. (0.00060) RY*( 1) H 20 s(100.00%) -0.0004 1.0000 159. (0.00060) RY*( 1) H 21 s(100.00%) -0.0004 1.0000 160. (0.03864) BD*( 1) C 1 - C 2 ( 48.68%) 0.6977* C 1 s( 27.17%)p 2.68( 72.71%)d 0.00( 0.12%) -0.0002 -0.5211 0.0092 -0.0007 -0.6029 -0.0037 0.5884 0.0152 0.1314 0.0032 0.0303 0.0067 -0.0052 -0.0030 0.0143 ( 51.32%) -0.7164* C 2 s( 34.52%)p 1.89( 65.35%)d 0.00( 0.13%) 0.0001 -0.5872 -0.0177 -0.0016 0.5970 0.0083 -0.5314 0.0201 -0.1192 0.0041 0.0317 0.0070 -0.0066 0.0029 0.0145 161. (0.00337) BD*( 1) C 1 - H 19 ( 37.64%) 0.6135* C 1 s( 25.08%)p 2.98( 74.81%)d 0.00( 0.11%) 0.0000 0.5008 0.0012 0.0000 -0.7879 0.0021 -0.3506 0.0158 -0.0640 0.0033 0.0228 0.0042 0.0022 0.0168 -0.0163 ( 62.36%) -0.7897* H 19 s(100.00%) 1.0000 0.0008 162. (0.00451) BD*( 1) C 1 - H 20 ( 38.48%) 0.6203* C 1 s( 23.87%)p 3.18( 76.01%)d 0.00( 0.12%) 0.0001 -0.4886 -0.0027 0.0003 -0.0910 0.0178 -0.3476 -0.0061 -0.7941 0.0024 -0.0032 -0.0107 -0.0201 0.0044 -0.0249 ( 61.52%) -0.7844* H 20 s(100.00%) -1.0000 -0.0004 163. (0.00451) BD*( 1) C 1 - H 21 ( 38.51%) 0.6206* C 1 s( 23.87%)p 3.18( 76.02%)d 0.00( 0.12%) 0.0001 -0.4885 -0.0027 0.0003 -0.0738 0.0177 -0.6387 -0.0046 0.5885 -0.0051 -0.0065 0.0077 0.0281 0.0152 -0.0069 ( 61.49%) -0.7842* H 21 s(100.00%) -1.0000 -0.0004 164. (0.04665) BD*( 1) C 2 - C 3 ( 51.88%) 0.7203* C 2 s( 34.75%)p 1.87( 65.12%)d 0.00( 0.13%) 0.0001 0.5894 0.0112 -0.0001 0.7771 -0.0014 0.2147 0.0023 0.0348 0.0008 0.0224 0.0040 0.0001 0.0238 -0.0150 ( 48.12%) -0.6937* C 3 s( 32.13%)p 2.11( 67.77%)d 0.00( 0.10%) 0.0000 0.5668 0.0012 0.0003 -0.7841 -0.0138 -0.2465 0.0100 -0.0428 0.0015 0.0166 0.0031 0.0010 0.0222 -0.0164 165. (0.01037) BD*( 1) C 2 - O 18 ( 66.11%) 0.8131* C 2 s( 30.63%)p 2.26( 69.18%)d 0.01( 0.19%) 0.0001 -0.5518 0.0431 0.0034 0.1920 0.0228 0.7894 0.0626 0.1647 0.0127 -0.0178 -0.0039 -0.0127 0.0355 0.0135 ( 33.89%) -0.5822* O 18 s( 42.94%)p 1.32( 56.61%)d 0.01( 0.45%) 0.0000 -0.6553 0.0061 0.0024 -0.1816 -0.0008 -0.7156 -0.0087 -0.1447 -0.0018 -0.0272 -0.0056 -0.0209 0.0498 0.0281 166. (0.11303) BD*( 2) C 2 - O 18 ( 70.84%) 0.8417* C 2 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0010 -0.0001 -0.0001 0.0125 -0.0007 -0.2059 0.0102 0.9757 -0.0483 0.0017 -0.0115 -0.0494 -0.0111 -0.0184 ( 29.16%) -0.5400* O 18 s( 0.00%)p 1.00( 99.55%)d 0.00( 0.45%) 0.0000 0.0016 0.0001 0.0000 0.0144 -0.0001 -0.2026 0.0003 0.9769 -0.0011 -0.0023 0.0158 0.0596 0.0131 0.0221 167. (0.01165) BD*( 1) C 3 - C 4 ( 50.17%) 0.7083* C 3 s( 37.71%)p 1.65( 62.21%)d 0.00( 0.08%) 0.0000 0.6138 -0.0189 0.0016 0.6035 0.0319 -0.4869 -0.0123 -0.1402 -0.0019 -0.0240 -0.0062 0.0048 0.0037 -0.0112 ( 49.83%) -0.7059* C 4 s( 37.63%)p 1.66( 62.29%)d 0.00( 0.08%) 0.0000 0.6131 -0.0184 0.0008 -0.5785 -0.0234 0.5301 0.0112 0.0813 0.0065 -0.0245 -0.0042 0.0035 0.0005 -0.0125 168. (0.06921) BD*( 2) C 3 - C 4 ( 42.95%) 0.6554* C 3 s( 0.03%)p99.99( 99.87%)d 2.97( 0.10%) -0.0001 -0.0178 0.0019 0.0000 -0.0293 -0.0019 0.2215 -0.0059 -0.9737 0.0276 0.0046 -0.0161 0.0235 0.0048 0.0098 ( 57.05%) -0.7553* C 4 s( 0.03%)p99.99( 99.81%)d 5.46( 0.16%) 0.0000 -0.0170 0.0018 0.0004 0.0026 0.0025 0.1734 -0.0083 -0.9836 0.0195 -0.0054 0.0258 -0.0276 -0.0054 -0.0105 169. (0.01282) BD*( 1) C 3 - H 17 ( 38.98%) 0.6244* C 3 s( 30.10%)p 2.32( 69.80%)d 0.00( 0.10%) 0.0005 -0.5485 -0.0120 0.0021 -0.1333 0.0023 -0.8071 0.0055 -0.1696 -0.0010 -0.0076 -0.0015 -0.0114 0.0254 0.0146 ( 61.02%) -0.7811* H 17 s(100.00%) -1.0000 -0.0015 170. (0.01885) BD*( 1) C 4 - C 5 ( 51.04%) 0.7144* C 4 s( 33.96%)p 1.94( 65.93%)d 0.00( 0.10%) 0.0000 0.5827 -0.0081 -0.0008 0.7901 0.0110 0.1850 -0.0124 0.0247 -0.0042 0.0128 0.0016 0.0017 0.0240 -0.0170 ( 48.96%) -0.6997* C 5 s( 32.08%)p 2.11( 67.82%)d 0.00( 0.10%) -0.0001 0.5664 0.0001 -0.0016 -0.8086 0.0033 -0.1525 -0.0060 -0.0327 -0.0012 0.0111 0.0019 -0.0004 0.0247 -0.0162 171. (0.01365) BD*( 1) C 4 - H 16 ( 37.34%) 0.6111* C 4 s( 28.38%)p 2.52( 71.51%)d 0.00( 0.11%) -0.0005 0.5323 0.0219 0.0000 -0.1980 -0.0014 -0.8078 0.0166 -0.1522 -0.0005 0.0124 0.0025 0.0093 -0.0243 -0.0166 ( 62.66%) -0.7916* H 16 s(100.00%) 1.0000 0.0034 172. (0.01913) BD*( 1) C 5 - C 6 ( 48.81%) 0.6986* C 5 s( 33.78%)p 1.96( 66.13%)d 0.00( 0.08%) 0.0002 -0.5812 -0.0004 -0.0008 -0.5200 0.0045 0.6183 0.0159 -0.0916 -0.0031 0.0240 -0.0032 0.0048 0.0047 0.0142 ( 51.19%) -0.7155* C 6 s( 34.82%)p 1.87( 65.09%)d 0.00( 0.09%) 0.0001 -0.5900 0.0069 -0.0014 0.5336 0.0284 -0.5947 0.0001 0.1082 0.0022 0.0250 -0.0041 0.0051 0.0047 0.0148 173. (0.36269) BD*( 2) C 5 - C 6 ( 48.14%) 0.6938* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0007 0.0002 0.0579 -0.0029 -0.0996 0.0028 -0.9930 0.0175 -0.0034 -0.0172 0.0094 0.0006 -0.0032 ( 51.86%) -0.7202* C 6 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0001 0.0002 0.0003 0.0001 0.0732 -0.0018 -0.1147 0.0024 -0.9902 0.0176 0.0022 0.0023 -0.0256 0.0027 0.0050 174. (0.02216) BD*( 1) C 5 - C 10 ( 48.87%) 0.6991* C 5 s( 34.06%)p 1.93( 65.86%)d 0.00( 0.08%) 0.0003 -0.5836 0.0012 -0.0011 -0.2671 0.0109 -0.7636 -0.0141 0.0618 0.0043 -0.0157 0.0010 0.0036 0.0192 0.0142 ( 51.13%) -0.7151* C 10 s( 34.67%)p 1.88( 65.24%)d 0.00( 0.09%) 0.0001 -0.5888 0.0073 -0.0013 0.3063 0.0268 0.7430 0.0093 -0.0761 0.0020 -0.0167 0.0019 0.0050 0.0194 0.0151 175. (0.01263) BD*( 1) C 6 - C 7 ( 49.79%) 0.7056* C 6 s( 35.63%)p 1.80( 64.28%)d 0.00( 0.09%) 0.0001 -0.5968 0.0111 0.0003 -0.7894 -0.0294 -0.1258 0.0314 -0.0439 -0.0056 -0.0105 -0.0026 -0.0006 -0.0233 0.0149 ( 50.21%) -0.7086* C 7 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) 0.0001 -0.5924 0.0099 -0.0005 0.7871 0.0197 0.1581 0.0396 0.0385 -0.0028 -0.0073 -0.0029 -0.0003 -0.0247 0.0154 176. (0.00969) BD*( 1) C 6 - H 15 ( 38.27%) 0.6186* C 6 s( 29.50%)p 2.39( 70.40%)d 0.00( 0.10%) -0.0004 0.5429 0.0146 -0.0008 -0.2891 0.0129 -0.7844 0.0115 0.0696 -0.0004 0.0181 -0.0014 -0.0041 -0.0204 -0.0160 ( 61.73%) -0.7857* H 15 s(100.00%) 1.0000 0.0014 177. (0.01399) BD*( 1) C 7 - C 8 ( 49.97%) 0.7069* C 7 s( 35.07%)p 1.85( 64.84%)d 0.00( 0.09%) 0.0001 -0.5921 0.0086 -0.0006 -0.2971 -0.0424 -0.7449 -0.0119 0.0575 -0.0017 -0.0155 0.0012 0.0039 0.0203 0.0150 ( 50.03%) -0.7073* C 8 s( 35.09%)p 1.85( 64.82%)d 0.00( 0.09%) 0.0001 -0.5923 0.0088 -0.0005 0.2589 -0.0245 0.7580 0.0362 -0.0690 -0.0057 -0.0178 0.0014 0.0037 0.0184 0.0150 178. (0.32242) BD*( 2) C 7 - C 8 ( 49.29%) 0.7021* C 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0018 -0.0001 0.0000 0.0711 -0.0017 -0.1062 0.0030 -0.9910 0.0270 0.0027 0.0078 -0.0257 0.0023 0.0059 ( 50.71%) -0.7121* C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0009 -0.0002 0.0000 0.0684 -0.0019 -0.1128 0.0031 -0.9905 0.0273 0.0014 0.0229 0.0160 -0.0033 -0.0001 179. (0.00973) BD*( 1) C 7 - H 14 ( 38.22%) 0.6182* C 7 s( 29.77%)p 2.36( 70.12%)d 0.00( 0.10%) -0.0003 0.5454 0.0152 -0.0008 0.5325 -0.0102 -0.6370 0.0130 0.1075 -0.0021 -0.0265 0.0045 -0.0054 -0.0050 -0.0154 ( 61.78%) -0.7860* H 14 s(100.00%) 1.0000 0.0011 180. (0.01407) BD*( 1) C 8 - C 9 ( 50.05%) 0.7075* C 8 s( 34.99%)p 1.86( 64.92%)d 0.00( 0.09%) -0.0001 0.5915 -0.0088 0.0004 -0.4999 0.0107 0.6216 0.0426 -0.1048 -0.0042 -0.0252 0.0046 -0.0051 -0.0027 -0.0147 ( 49.95%) -0.7067* C 9 s( 35.06%)p 1.85( 64.85%)d 0.00( 0.09%) -0.0001 0.5920 -0.0087 0.0006 0.5296 0.0437 -0.5944 0.0036 0.1134 0.0025 -0.0246 0.0045 -0.0056 -0.0054 -0.0145 181. (0.00963) BD*( 1) C 8 - H 13 ( 38.26%) 0.6186* C 8 s( 29.86%)p 2.35( 70.03%)d 0.00( 0.10%) 0.0003 -0.5463 -0.0144 0.0007 -0.8223 0.0158 -0.1491 0.0030 -0.0403 0.0006 -0.0097 -0.0025 -0.0004 -0.0258 0.0162 ( 61.74%) -0.7857* H 13 s(100.00%) -1.0000 -0.0011 182. (0.01275) BD*( 1) C 9 - C 10 ( 50.24%) 0.7088* C 9 s( 35.20%)p 1.84( 64.71%)d 0.00( 0.09%) -0.0001 0.5932 -0.0099 0.0006 -0.7922 -0.0317 -0.1255 0.0303 -0.0433 -0.0062 0.0105 0.0024 0.0005 0.0234 -0.0152 ( 49.76%) -0.7054* C 10 s( 35.70%)p 1.80( 64.22%)d 0.00( 0.09%) -0.0001 0.5974 -0.0105 -0.0001 0.7845 0.0173 0.1528 0.0391 0.0390 -0.0029 0.0069 0.0029 0.0005 0.0244 -0.0148 183. (0.30653) BD*( 2) C 9 - C 10 ( 49.26%) 0.7019* C 9 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0017 -0.0007 -0.0001 0.0727 -0.0025 -0.1256 0.0037 -0.9886 0.0266 0.0012 0.0198 0.0193 -0.0039 -0.0015 ( 50.74%) -0.7123* C 10 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0005 -0.0010 -0.0002 0.0753 -0.0034 -0.1326 0.0025 -0.9877 0.0201 -0.0039 -0.0253 0.0096 0.0005 -0.0056 184. (0.00972) BD*( 1) C 9 - H 12 ( 38.27%) 0.6187* C 9 s( 29.69%)p 2.36( 70.21%)d 0.00( 0.10%) 0.0003 -0.5447 -0.0151 0.0009 -0.2876 0.0051 -0.7828 0.0156 0.0793 -0.0017 -0.0175 0.0018 0.0049 0.0208 0.0159 ( 61.73%) -0.7857* H 12 s(100.00%) -1.0000 -0.0011 185. (0.01000) BD*( 1) C 10 - H 11 ( 38.45%) 0.6200* C 10 s( 29.58%)p 2.38( 70.32%)d 0.00( 0.10%) 0.0003 -0.5437 -0.0142 0.0008 0.5313 -0.0160 -0.6361 0.0072 0.1263 -0.0002 0.0263 -0.0056 0.0069 0.0046 0.0150 ( 61.55%) -0.7846* H 11 s(100.00%) -1.0000 -0.0012 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 98.9 315.5 -- -- -- 81.7 139.8 4.3 2. BD ( 1) C 1 - H 19 94.4 205.0 94.1 203.1 1.9 -- -- -- 3. BD ( 1) C 1 - H 20 24.8 75.2 24.5 78.3 1.3 -- -- -- 4. BD ( 1) C 1 - H 21 132.0 83.3 132.1 85.0 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 86.9 18.2 87.5 15.6 2.7 92.8 196.5 1.7 7. BD ( 2) C 2 - O 18 101.3 256.2 11.9 273.4 89.9 11.7 274.0 89.9 8. BD ( 1) C 3 - C 4 98.1 319.5 100.0 321.8 2.9 83.8 138.0 2.4 9. BD ( 2) C 3 - C 4 98.1 319.5 13.0 278.2 88.3 9.7 268.2 88.0 11. BD ( 1) C 4 - C 5 88.2 12.1 -- -- -- 92.4 191.1 1.1 12. BD ( 1) C 4 - H 16 99.8 254.9 100.6 255.9 1.2 -- -- -- 13. BD ( 1) C 5 - C 6 82.9 310.8 83.4 309.1 1.8 97.7 133.4 2.6 14. BD ( 2) C 5 - C 6 82.9 310.8 6.5 119.6 89.3 172.2 302.4 90.7 15. BD ( 1) C 5 - C 10 95.0 69.1 94.6 71.8 2.7 84.9 246.1 2.9 16. BD ( 1) C 6 - C 7 87.0 10.1 86.6 6.6 3.6 92.5 193.8 3.7 18. BD ( 1) C 7 - C 8 94.5 69.7 93.8 65.8 3.9 84.8 253.6 3.9 19. BD ( 2) C 7 - C 8 94.5 69.7 172.6 303.9 89.8 172.4 301.2 89.8 21. BD ( 1) C 8 - C 9 97.8 130.3 97.5 126.4 3.9 82.0 314.1 3.8 23. BD ( 1) C 9 - C 10 92.9 190.1 93.4 186.6 3.5 87.5 13.5 3.4 24. BD ( 2) C 9 - C 10 92.9 190.1 8.3 119.9 90.1 8.7 118.9 89.9 38. LP ( 1) O 18 -- -- 101.2 254.4 -- -- -- -- 39. LP ( 2) O 18 -- -- 93.7 345.9 -- -- -- -- 166. BD*( 2) C 2 - O 18 101.3 256.2 11.9 273.4 89.9 11.7 274.0 89.9 173. BD*( 2) C 5 - C 6 82.9 310.8 6.5 119.6 89.3 172.2 302.4 90.7 178. BD*( 2) C 7 - C 8 94.5 69.7 172.6 303.9 89.8 172.4 301.2 89.8 183. BD*( 2) C 9 - C 10 92.9 190.1 8.3 119.9 90.1 8.7 118.9 89.9 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 / 60. RY*( 1) C 3 1.06 2.22 0.043 1. BD ( 1) C 1 - C 2 / 61. RY*( 2) C 3 1.77 1.93 0.052 1. BD ( 1) C 1 - C 2 /147. RY*( 1) O 18 1.97 2.44 0.062 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 2 - O 18 0.57 1.73 0.028 1. BD ( 1) C 1 - C 2 /167. BD*( 1) C 3 - C 4 2.37 1.78 0.058 2. BD ( 1) C 1 - H 19 / 50. RY*( 1) C 2 0.73 1.69 0.031 2. BD ( 1) C 1 - H 19 /164. BD*( 1) C 2 - C 3 4.49 1.40 0.071 2. BD ( 1) C 1 - H 19 /165. BD*( 1) C 2 - O 18 0.84 1.57 0.032 3. BD ( 1) C 1 - H 20 / 53. RY*( 4) C 2 0.58 2.35 0.033 3. BD ( 1) C 1 - H 20 /165. BD*( 1) C 2 - O 18 2.44 1.57 0.055 3. BD ( 1) C 1 - H 20 /166. BD*( 2) C 2 - O 18 6.06 0.91 0.068 4. BD ( 1) C 1 - H 21 / 53. RY*( 4) C 2 0.63 2.35 0.034 4. BD ( 1) C 1 - H 21 /165. BD*( 1) C 2 - O 18 2.42 1.57 0.055 4. BD ( 1) C 1 - H 21 /166. BD*( 2) C 2 - O 18 6.08 0.91 0.068 5. BD ( 1) C 2 - C 3 / 40. RY*( 1) C 1 1.86 1.84 0.052 5. BD ( 1) C 2 - C 3 / 70. RY*( 1) C 4 3.68 2.24 0.081 5. BD ( 1) C 2 - C 3 /147. RY*( 1) O 18 1.63 2.46 0.057 5. BD ( 1) C 2 - C 3 /161. BD*( 1) C 1 - H 19 1.33 1.59 0.041 5. BD ( 1) C 2 - C 3 /165. BD*( 1) C 2 - O 18 0.62 1.75 0.029 5. BD ( 1) C 2 - C 3 /167. BD*( 1) C 3 - C 4 3.16 1.80 0.067 5. BD ( 1) C 2 - C 3 /170. BD*( 1) C 4 - C 5 4.57 1.64 0.077 6. BD ( 1) C 2 - O 18 / 50. RY*( 1) C 2 1.58 2.35 0.055 6. BD ( 1) C 2 - O 18 /160. BD*( 1) C 1 - C 2 0.74 2.00 0.035 6. BD ( 1) C 2 - O 18 /164. BD*( 1) C 2 - C 3 0.96 2.06 0.040 6. BD ( 1) C 2 - O 18 /169. BD*( 1) C 3 - H 17 0.98 2.08 0.040 7. BD ( 2) C 2 - O 18 / 62. RY*( 3) C 3 0.94 1.40 0.032 7. BD ( 2) C 2 - O 18 /162. BD*( 1) C 1 - H 20 1.79 1.18 0.041 7. BD ( 2) C 2 - O 18 /163. BD*( 1) C 1 - H 21 1.80 1.18 0.041 7. BD ( 2) C 2 - O 18 /168. BD*( 2) C 3 - C 4 4.31 0.72 0.050 8. BD ( 1) C 3 - C 4 / 50. RY*( 1) C 2 3.39 1.98 0.073 8. BD ( 1) C 3 - C 4 / 80. RY*( 1) C 5 0.83 2.43 0.040 8. BD ( 1) C 3 - C 4 / 81. RY*( 2) C 5 2.60 2.41 0.071 8. BD ( 1) C 3 - C 4 /160. BD*( 1) C 1 - C 2 1.79 1.63 0.048 8. BD ( 1) C 3 - C 4 /164. BD*( 1) C 2 - C 3 2.46 1.68 0.058 8. BD ( 1) C 3 - C 4 /169. BD*( 1) C 3 - H 17 2.36 1.71 0.057 8. BD ( 1) C 3 - C 4 /170. BD*( 1) C 4 - C 5 3.59 1.74 0.071 8. BD ( 1) C 3 - C 4 /171. BD*( 1) C 4 - H 16 1.94 1.71 0.051 8. BD ( 1) C 3 - C 4 /172. BD*( 1) C 5 - C 6 2.10 1.81 0.055 9. BD ( 2) C 3 - C 4 / 53. RY*( 4) C 2 0.83 2.02 0.038 9. BD ( 2) C 3 - C 4 / 82. RY*( 3) C 5 1.26 1.54 0.041 9. BD ( 2) C 3 - C 4 /166. BD*( 2) C 2 - O 18 31.53 0.58 0.121 9. BD ( 2) C 3 - C 4 /173. BD*( 2) C 5 - C 6 12.36 0.54 0.078 10. BD ( 1) C 3 - H 17 / 51. RY*( 2) C 2 1.03 2.23 0.043 10. BD ( 1) C 3 - H 17 / 70. RY*( 1) C 4 1.12 2.09 0.043 10. BD ( 1) C 3 - H 17 / 71. RY*( 2) C 4 1.22 1.76 0.042 10. BD ( 1) C 3 - H 17 /165. BD*( 1) C 2 - O 18 4.03 1.59 0.072 10. BD ( 1) C 3 - H 17 /167. BD*( 1) C 3 - C 4 2.39 1.64 0.056 10. BD ( 1) C 3 - H 17 /171. BD*( 1) C 4 - H 16 4.76 1.45 0.074 11. BD ( 1) C 4 - C 5 / 60. RY*( 1) C 3 2.38 2.25 0.066 11. BD ( 1) C 4 - C 5 / 90. RY*( 1) C 6 2.37 2.35 0.067 11. BD ( 1) C 4 - C 5 /130. RY*( 1) C 10 1.70 2.35 0.057 11. BD ( 1) C 4 - C 5 /164. BD*( 1) C 2 - C 3 2.77 1.59 0.060 11. BD ( 1) C 4 - C 5 /167. BD*( 1) C 3 - C 4 3.63 1.81 0.073 11. BD ( 1) C 4 - C 5 /171. BD*( 1) C 4 - H 16 0.65 1.62 0.029 11. BD ( 1) C 4 - C 5 /172. BD*( 1) C 5 - C 6 2.97 1.72 0.064 11. BD ( 1) C 4 - C 5 /174. BD*( 1) C 5 - C 10 3.55 1.72 0.070 11. BD ( 1) C 4 - C 5 /175. BD*( 1) C 6 - C 7 2.37 1.74 0.057 11. BD ( 1) C 4 - C 5 /182. BD*( 1) C 9 - C 10 2.16 1.74 0.055 12. BD ( 1) C 4 - H 16 / 60. RY*( 1) C 3 1.19 2.07 0.044 12. BD ( 1) C 4 - H 16 / 61. RY*( 2) C 3 1.07 1.78 0.039 12. BD ( 1) C 4 - H 16 / 80. RY*( 1) C 5 1.38 2.15 0.049 12. BD ( 1) C 4 - H 16 /167. BD*( 1) C 3 - C 4 2.02 1.63 0.051 12. BD ( 1) C 4 - H 16 /169. BD*( 1) C 3 - H 17 6.64 1.43 0.087 12. BD ( 1) C 4 - H 16 /174. BD*( 1) C 5 - C 10 5.02 1.54 0.079 13. BD ( 1) C 5 - C 6 / 70. RY*( 1) C 4 1.49 2.29 0.052 13. BD ( 1) C 5 - C 6 / 71. RY*( 2) C 4 0.97 1.96 0.039 13. BD ( 1) C 5 - C 6 /100. RY*( 1) C 7 1.44 2.38 0.052 13. BD ( 1) C 5 - C 6 /101. RY*( 2) C 7 2.20 1.80 0.056 13. BD ( 1) C 5 - C 6 /130. RY*( 1) C 10 0.94 2.38 0.042 13. BD ( 1) C 5 - C 6 /131. RY*( 2) C 10 0.95 1.88 0.038 13. BD ( 1) C 5 - C 6 /167. BD*( 1) C 3 - C 4 1.96 1.85 0.054 13. BD ( 1) C 5 - C 6 /170. BD*( 1) C 4 - C 5 2.98 1.68 0.063 13. BD ( 1) C 5 - C 6 /174. BD*( 1) C 5 - C 10 4.65 1.76 0.081 13. BD ( 1) C 5 - C 6 /175. BD*( 1) C 6 - C 7 3.23 1.77 0.068 13. BD ( 1) C 5 - C 6 /176. BD*( 1) C 6 - H 15 1.35 1.65 0.042 13. BD ( 1) C 5 - C 6 /179. BD*( 1) C 7 - H 14 2.58 1.66 0.059 13. BD ( 1) C 5 - C 6 /185. BD*( 1) C 10 - H 11 2.64 1.65 0.059 14. BD ( 2) C 5 - C 6 / 72. RY*( 3) C 4 1.35 1.98 0.051 14. BD ( 2) C 5 - C 6 / 93. RY*( 4) C 6 0.67 1.50 0.031 14. BD ( 2) C 5 - C 6 /102. RY*( 3) C 7 0.58 2.54 0.038 14. BD ( 2) C 5 - C 6 /103. RY*( 4) C 7 2.16 1.20 0.050 14. BD ( 2) C 5 - C 6 /132. RY*( 3) C 10 1.41 2.30 0.056 14. BD ( 2) C 5 - C 6 /133. RY*( 4) C 10 0.66 1.44 0.030 14. BD ( 2) C 5 - C 6 /168. BD*( 2) C 3 - C 4 20.61 0.53 0.101 14. BD ( 2) C 5 - C 6 /178. BD*( 2) C 7 - C 8 39.98 0.48 0.125 14. BD ( 2) C 5 - C 6 /183. BD*( 2) C 9 - C 10 39.63 0.49 0.125 15. BD ( 1) C 5 - C 10 / 70. RY*( 1) C 4 0.74 2.29 0.037 15. BD ( 1) C 5 - C 10 / 71. RY*( 2) C 4 1.35 1.96 0.046 15. BD ( 1) C 5 - C 10 / 90. RY*( 1) C 6 0.99 2.39 0.044 15. BD ( 1) C 5 - C 10 / 91. RY*( 2) C 6 0.74 1.86 0.033 15. BD ( 1) C 5 - C 10 /120. RY*( 1) C 9 1.47 2.38 0.053 15. BD ( 1) C 5 - C 10 /121. RY*( 2) C 9 2.16 1.80 0.056 15. BD ( 1) C 5 - C 10 /170. BD*( 1) C 4 - C 5 3.47 1.68 0.068 15. BD ( 1) C 5 - C 10 /171. BD*( 1) C 4 - H 16 1.37 1.66 0.043 15. BD ( 1) C 5 - C 10 /172. BD*( 1) C 5 - C 6 4.64 1.76 0.081 15. BD ( 1) C 5 - C 10 /176. BD*( 1) C 6 - H 15 2.52 1.65 0.058 15. BD ( 1) C 5 - C 10 /182. BD*( 1) C 9 - C 10 3.38 1.78 0.069 15. BD ( 1) C 5 - C 10 /184. BD*( 1) C 9 - H 12 2.57 1.66 0.058 15. BD ( 1) C 5 - C 10 /185. BD*( 1) C 10 - H 11 1.44 1.66 0.044 16. BD ( 1) C 6 - C 7 / 81. RY*( 2) C 5 3.51 2.36 0.081 16. BD ( 1) C 6 - C 7 /110. RY*( 1) C 8 1.28 2.39 0.049 16. BD ( 1) C 6 - C 7 /111. RY*( 2) C 8 1.99 1.80 0.054 16. BD ( 1) C 6 - C 7 /170. BD*( 1) C 4 - C 5 3.73 1.70 0.071 16. BD ( 1) C 6 - C 7 /172. BD*( 1) C 5 - C 6 3.76 1.77 0.073 16. BD ( 1) C 6 - C 7 /176. BD*( 1) C 6 - H 15 1.59 1.67 0.046 16. BD ( 1) C 6 - C 7 /177. BD*( 1) C 7 - C 8 3.25 1.78 0.068 16. BD ( 1) C 6 - C 7 /179. BD*( 1) C 7 - H 14 1.52 1.67 0.045 16. BD ( 1) C 6 - C 7 /181. BD*( 1) C 8 - H 13 2.73 1.67 0.060 17. BD ( 1) C 6 - H 15 / 80. RY*( 1) C 5 1.35 2.16 0.048 17. BD ( 1) C 6 - H 15 / 81. RY*( 2) C 5 0.86 2.14 0.038 17. BD ( 1) C 6 - H 15 /100. RY*( 1) C 7 1.77 2.17 0.056 17. BD ( 1) C 6 - H 15 /172. BD*( 1) C 5 - C 6 1.30 1.55 0.040 17. BD ( 1) C 6 - H 15 /174. BD*( 1) C 5 - C 10 5.11 1.55 0.080 17. BD ( 1) C 6 - H 15 /175. BD*( 1) C 6 - C 7 1.34 1.57 0.041 17. BD ( 1) C 6 - H 15 /177. BD*( 1) C 7 - C 8 4.33 1.56 0.073 18. BD ( 1) C 7 - C 8 / 90. RY*( 1) C 6 1.08 2.39 0.046 18. BD ( 1) C 7 - C 8 / 91. RY*( 2) C 6 2.34 1.87 0.059 18. BD ( 1) C 7 - C 8 /120. RY*( 1) C 9 1.31 2.39 0.050 18. BD ( 1) C 7 - C 8 /121. RY*( 2) C 9 2.06 1.81 0.055 18. BD ( 1) C 7 - C 8 /175. BD*( 1) C 6 - C 7 3.31 1.78 0.069 18. BD ( 1) C 7 - C 8 /176. BD*( 1) C 6 - H 15 2.83 1.66 0.061 18. BD ( 1) C 7 - C 8 /179. BD*( 1) C 7 - H 14 1.51 1.67 0.045 18. BD ( 1) C 7 - C 8 /180. BD*( 1) C 8 - C 9 3.10 1.77 0.066 18. BD ( 1) C 7 - C 8 /181. BD*( 1) C 8 - H 13 1.48 1.67 0.045 18. BD ( 1) C 7 - C 8 /184. BD*( 1) C 9 - H 12 2.79 1.67 0.061 19. BD ( 2) C 7 - C 8 / 93. RY*( 4) C 6 2.71 1.50 0.063 19. BD ( 2) C 7 - C 8 /113. RY*( 4) C 8 0.52 1.24 0.025 19. BD ( 2) C 7 - C 8 /123. RY*( 4) C 9 2.34 1.22 0.052 19. BD ( 2) C 7 - C 8 /173. BD*( 2) C 5 - C 6 44.56 0.48 0.132 19. BD ( 2) C 7 - C 8 /183. BD*( 2) C 9 - C 10 39.29 0.49 0.125 20. BD ( 1) C 7 - H 14 / 90. RY*( 1) C 6 1.53 2.18 0.052 20. BD ( 1) C 7 - H 14 /110. RY*( 1) C 8 1.70 2.17 0.054 20. BD ( 1) C 7 - H 14 /172. BD*( 1) C 5 - C 6 4.62 1.55 0.076 20. BD ( 1) C 7 - H 14 /175. BD*( 1) C 6 - C 7 1.30 1.57 0.040 20. BD ( 1) C 7 - H 14 /177. BD*( 1) C 7 - C 8 1.23 1.56 0.039 20. BD ( 1) C 7 - H 14 /180. BD*( 1) C 8 - C 9 4.29 1.56 0.073 21. BD ( 1) C 8 - C 9 /100. RY*( 1) C 7 1.32 2.39 0.050 21. BD ( 1) C 8 - C 9 /101. RY*( 2) C 7 2.06 1.80 0.055 21. BD ( 1) C 8 - C 9 /130. RY*( 1) C 10 1.27 2.39 0.049 21. BD ( 1) C 8 - C 9 /131. RY*( 2) C 10 2.14 1.89 0.057 21. BD ( 1) C 8 - C 9 /177. BD*( 1) C 7 - C 8 3.10 1.77 0.066 21. BD ( 1) C 8 - C 9 /179. BD*( 1) C 7 - H 14 2.82 1.67 0.061 21. BD ( 1) C 8 - C 9 /181. BD*( 1) C 8 - H 13 1.46 1.67 0.044 21. BD ( 1) C 8 - C 9 /182. BD*( 1) C 9 - C 10 3.31 1.78 0.069 21. BD ( 1) C 8 - C 9 /184. BD*( 1) C 9 - H 12 1.49 1.67 0.045 21. BD ( 1) C 8 - C 9 /185. BD*( 1) C 10 - H 11 2.79 1.66 0.061 22. BD ( 1) C 8 - H 13 /100. RY*( 1) C 7 1.70 2.18 0.054 22. BD ( 1) C 8 - H 13 /120. RY*( 1) C 9 1.69 2.17 0.054 22. BD ( 1) C 8 - H 13 /175. BD*( 1) C 6 - C 7 4.33 1.57 0.074 22. BD ( 1) C 8 - H 13 /177. BD*( 1) C 7 - C 8 1.23 1.56 0.039 22. BD ( 1) C 8 - H 13 /180. BD*( 1) C 8 - C 9 1.20 1.56 0.039 22. BD ( 1) C 8 - H 13 /182. BD*( 1) C 9 - C 10 4.34 1.57 0.074 23. BD ( 1) C 9 - C 10 / 80. RY*( 1) C 5 3.64 2.38 0.083 23. BD ( 1) C 9 - C 10 /110. RY*( 1) C 8 1.25 2.39 0.049 23. BD ( 1) C 9 - C 10 /111. RY*( 2) C 8 2.01 1.80 0.054 23. BD ( 1) C 9 - C 10 /170. BD*( 1) C 4 - C 5 3.98 1.70 0.073 23. BD ( 1) C 9 - C 10 /174. BD*( 1) C 5 - C 10 3.88 1.77 0.074 23. BD ( 1) C 9 - C 10 /180. BD*( 1) C 8 - C 9 3.25 1.78 0.068 23. BD ( 1) C 9 - C 10 /181. BD*( 1) C 8 - H 13 2.67 1.67 0.060 23. BD ( 1) C 9 - C 10 /184. BD*( 1) C 9 - H 12 1.51 1.67 0.045 23. BD ( 1) C 9 - C 10 /185. BD*( 1) C 10 - H 11 1.63 1.67 0.047 24. BD ( 2) C 9 - C 10 / 82. RY*( 3) C 5 0.83 1.49 0.034 24. BD ( 2) C 9 - C 10 /113. RY*( 4) C 8 2.63 1.24 0.056 24. BD ( 2) C 9 - C 10 /173. BD*( 2) C 5 - C 6 39.52 0.49 0.125 24. BD ( 2) C 9 - C 10 /178. BD*( 2) C 7 - C 8 42.09 0.49 0.128 25. BD ( 1) C 9 - H 12 /110. RY*( 1) C 8 1.69 2.17 0.054 25. BD ( 1) C 9 - H 12 /130. RY*( 1) C 10 1.58 2.18 0.052 25. BD ( 1) C 9 - H 12 /174. BD*( 1) C 5 - C 10 4.70 1.55 0.076 25. BD ( 1) C 9 - H 12 /177. BD*( 1) C 7 - C 8 4.26 1.56 0.073 25. BD ( 1) C 9 - H 12 /180. BD*( 1) C 8 - C 9 1.18 1.56 0.038 25. BD ( 1) C 9 - H 12 /182. BD*( 1) C 9 - C 10 1.31 1.57 0.040 26. BD ( 1) C 10 - H 11 / 80. RY*( 1) C 5 1.46 2.17 0.050 26. BD ( 1) C 10 - H 11 / 81. RY*( 2) C 5 0.80 2.15 0.037 26. BD ( 1) C 10 - H 11 /120. RY*( 1) C 9 1.80 2.17 0.056 26. BD ( 1) C 10 - H 11 /172. BD*( 1) C 5 - C 6 4.94 1.55 0.078 26. BD ( 1) C 10 - H 11 /174. BD*( 1) C 5 - C 10 1.42 1.55 0.042 26. BD ( 1) C 10 - H 11 /180. BD*( 1) C 8 - C 9 4.43 1.56 0.074 26. BD ( 1) C 10 - H 11 /182. BD*( 1) C 9 - C 10 1.32 1.57 0.041 27. CR ( 1) C 1 / 51. RY*( 2) C 2 1.30 12.61 0.115 27. CR ( 1) C 1 /157. RY*( 1) H 19 0.54 11.90 0.071 27. CR ( 1) C 1 /164. BD*( 1) C 2 - C 3 0.59 11.81 0.076 27. CR ( 1) C 1 /165. BD*( 1) C 2 - O 18 0.61 11.98 0.076 28. CR ( 1) C 2 / 41. RY*( 2) C 1 1.21 12.19 0.108 28. CR ( 1) C 2 / 61. RY*( 2) C 3 0.56 12.28 0.074 28. CR ( 1) C 2 /167. BD*( 1) C 3 - C 4 0.63 12.13 0.078 28. CR ( 1) C 2 /169. BD*( 1) C 3 - H 17 0.54 11.93 0.072 29. CR ( 1) C 3 / 51. RY*( 2) C 2 1.59 12.60 0.127 29. CR ( 1) C 3 / 71. RY*( 2) C 4 2.37 12.14 0.152 29. CR ( 1) C 3 / 73. RY*( 4) C 4 0.59 12.54 0.077 29. CR ( 1) C 3 /146. RY*( 1) H 17 0.53 11.87 0.071 29. CR ( 1) C 3 /160. BD*( 1) C 1 - C 2 0.52 11.74 0.071 29. CR ( 1) C 3 /165. BD*( 1) C 2 - O 18 0.62 11.97 0.077 29. CR ( 1) C 3 /167. BD*( 1) C 3 - C 4 1.05 12.02 0.101 29. CR ( 1) C 3 /170. BD*( 1) C 4 - C 5 1.35 11.86 0.113 29. CR ( 1) C 3 /171. BD*( 1) C 4 - H 16 0.72 11.83 0.083 30. CR ( 1) C 4 / 61. RY*( 2) C 3 2.09 12.18 0.142 30. CR ( 1) C 4 / 63. RY*( 4) C 3 0.67 12.38 0.081 30. CR ( 1) C 4 / 80. RY*( 1) C 5 0.75 12.56 0.087 30. CR ( 1) C 4 / 81. RY*( 2) C 5 0.51 12.54 0.072 30. CR ( 1) C 4 /145. RY*( 1) H 16 0.60 11.89 0.076 30. CR ( 1) C 4 /164. BD*( 1) C 2 - C 3 0.84 11.82 0.090 30. CR ( 1) C 4 /167. BD*( 1) C 3 - C 4 0.91 12.04 0.094 30. CR ( 1) C 4 /169. BD*( 1) C 3 - H 17 1.07 11.84 0.101 30. CR ( 1) C 4 /172. BD*( 1) C 5 - C 6 0.72 11.95 0.083 30. CR ( 1) C 4 /174. BD*( 1) C 5 - C 10 0.98 11.95 0.097 31. CR ( 1) C 5 / 71. RY*( 2) C 4 0.77 12.14 0.086 31. CR ( 1) C 5 / 91. RY*( 2) C 6 1.71 12.04 0.128 31. CR ( 1) C 5 /131. RY*( 2) C 10 1.64 12.06 0.126 31. CR ( 1) C 5 /167. BD*( 1) C 3 - C 4 0.84 12.02 0.090 31. CR ( 1) C 5 /175. BD*( 1) C 6 - C 7 0.76 11.95 0.085 31. CR ( 1) C 5 /176. BD*( 1) C 6 - H 15 0.68 11.83 0.080 31. CR ( 1) C 5 /182. BD*( 1) C 9 - C 10 0.74 11.95 0.084 31. CR ( 1) C 5 /185. BD*( 1) C 10 - H 11 0.72 11.83 0.082 32. CR ( 1) C 6 / 80. RY*( 1) C 5 1.83 12.55 0.135 32. CR ( 1) C 6 /101. RY*( 2) C 7 1.96 11.97 0.137 32. CR ( 1) C 6 /144. RY*( 1) H 15 0.52 11.81 0.070 32. CR ( 1) C 6 /170. BD*( 1) C 4 - C 5 0.99 11.86 0.097 32. CR ( 1) C 6 /174. BD*( 1) C 5 - C 10 1.01 11.93 0.098 32. CR ( 1) C 6 /177. BD*( 1) C 7 - C 8 0.83 11.94 0.089 32. CR ( 1) C 6 /179. BD*( 1) C 7 - H 14 0.74 11.84 0.084 33. CR ( 1) C 7 / 91. RY*( 2) C 6 1.49 12.03 0.119 33. CR ( 1) C 7 / 94. RY*( 5) C 6 0.61 12.58 0.078 33. CR ( 1) C 7 /111. RY*( 2) C 8 1.86 11.97 0.133 33. CR ( 1) C 7 /143. RY*( 1) H 14 0.51 11.80 0.069 33. CR ( 1) C 7 /172. BD*( 1) C 5 - C 6 0.93 11.93 0.094 33. CR ( 1) C 7 /176. BD*( 1) C 6 - H 15 0.78 11.83 0.086 33. CR ( 1) C 7 /180. BD*( 1) C 8 - C 9 0.80 11.94 0.087 33. CR ( 1) C 7 /181. BD*( 1) C 8 - H 13 0.76 11.84 0.085 34. CR ( 1) C 8 /101. RY*( 2) C 7 1.76 11.98 0.130 34. CR ( 1) C 8 /121. RY*( 2) C 9 1.74 11.98 0.129 34. CR ( 1) C 8 /142. RY*( 1) H 13 0.51 11.80 0.070 34. CR ( 1) C 8 /175. BD*( 1) C 6 - C 7 0.82 11.95 0.089 34. CR ( 1) C 8 /179. BD*( 1) C 7 - H 14 0.76 11.84 0.085 34. CR ( 1) C 8 /182. BD*( 1) C 9 - C 10 0.83 11.95 0.089 34. CR ( 1) C 8 /184. BD*( 1) C 9 - H 12 0.75 11.84 0.084 35. CR ( 1) C 9 /111. RY*( 2) C 8 1.85 11.97 0.133 35. CR ( 1) C 9 /131. RY*( 2) C 10 1.56 12.06 0.123 35. CR ( 1) C 9 /134. RY*( 5) C 10 0.63 12.58 0.080 35. CR ( 1) C 9 /141. RY*( 1) H 12 0.51 11.80 0.069 35. CR ( 1) C 9 /174. BD*( 1) C 5 - C 10 0.94 11.93 0.095 35. CR ( 1) C 9 /177. BD*( 1) C 7 - C 8 0.79 11.94 0.087 35. CR ( 1) C 9 /181. BD*( 1) C 8 - H 13 0.75 11.84 0.084 35. CR ( 1) C 9 /185. BD*( 1) C 10 - H 11 0.77 11.83 0.086 36. CR ( 1) C 10 / 81. RY*( 2) C 5 2.13 12.53 0.146 36. CR ( 1) C 10 /121. RY*( 2) C 9 1.98 11.98 0.138 36. CR ( 1) C 10 /140. RY*( 1) H 11 0.53 11.85 0.070 36. CR ( 1) C 10 /170. BD*( 1) C 4 - C 5 1.10 11.86 0.103 36. CR ( 1) C 10 /172. BD*( 1) C 5 - C 6 0.96 11.93 0.096 36. CR ( 1) C 10 /180. BD*( 1) C 8 - C 9 0.85 11.94 0.090 36. CR ( 1) C 10 /184. BD*( 1) C 9 - H 12 0.73 11.84 0.083 37. CR ( 1) O 18 / 50. RY*( 1) C 2 6.51 21.27 0.334 37. CR ( 1) O 18 /160. BD*( 1) C 1 - C 2 0.62 20.92 0.102 37. CR ( 1) O 18 /164. BD*( 1) C 2 - C 3 0.63 20.98 0.104 38. LP ( 1) O 18 / 50. RY*( 1) C 2 20.09 1.93 0.176 38. LP ( 1) O 18 /152. RY*( 6) O 18 0.62 3.79 0.043 38. LP ( 1) O 18 /160. BD*( 1) C 1 - C 2 2.07 1.58 0.051 38. LP ( 1) O 18 /164. BD*( 1) C 2 - C 3 2.57 1.64 0.058 39. LP ( 2) O 18 / 51. RY*( 2) C 2 1.39 1.95 0.047 39. LP ( 2) O 18 / 52. RY*( 3) C 2 3.09 2.91 0.086 39. LP ( 2) O 18 /160. BD*( 1) C 1 - C 2 24.18 1.08 0.146 39. LP ( 2) O 18 /164. BD*( 1) C 2 - C 3 23.89 1.14 0.149 39. LP ( 2) O 18 /169. BD*( 1) C 3 - H 17 0.56 1.16 0.023 39. LP ( 2) O 18 /171. BD*( 1) C 4 - H 16 0.63 1.17 0.025 166. BD*( 2) C 2 - O 18 / 58. RY*( 9) C 2 0.86 1.74 0.145 166. BD*( 2) C 2 - O 18 /148. RY*( 2) O 18 1.15 1.12 0.134 166. BD*( 2) C 2 - O 18 /162. BD*( 1) C 1 - H 20 0.63 0.47 0.063 166. BD*( 2) C 2 - O 18 /163. BD*( 1) C 1 - H 21 0.64 0.47 0.064 173. BD*( 2) C 5 - C 6 / 83. RY*( 4) C 5 0.81 1.98 0.084 173. BD*( 2) C 5 - C 6 / 92. RY*( 3) C 6 1.61 1.74 0.111 173. BD*( 2) C 5 - C 6 / 93. RY*( 4) C 6 1.24 1.02 0.075 173. BD*( 2) C 5 - C 6 /103. RY*( 4) C 7 0.70 0.72 0.047 173. BD*( 2) C 5 - C 6 /168. BD*( 2) C 3 - C 4 40.86 0.05 0.088 178. BD*( 2) C 7 - C 8 / 93. RY*( 4) C 6 0.76 1.02 0.062 178. BD*( 2) C 7 - C 8 /103. RY*( 4) C 7 3.85 0.72 0.117 178. BD*( 2) C 7 - C 8 /112. RY*( 3) C 8 0.74 2.02 0.086 178. BD*( 2) C 7 - C 8 /113. RY*( 4) C 8 2.89 0.75 0.104 178. BD*( 2) C 7 - C 8 /123. RY*( 4) C 9 0.65 0.73 0.049 183. BD*( 2) C 9 - C 10 /113. RY*( 4) C 8 0.68 0.75 0.051 183. BD*( 2) C 9 - C 10 /122. RY*( 3) C 9 0.57 2.05 0.078 183. BD*( 2) C 9 - C 10 /123. RY*( 4) C 9 3.29 0.73 0.111 183. BD*( 2) C 9 - C 10 /133. RY*( 4) C 10 3.71 0.95 0.135 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H10O) 1. BD ( 1) C 1 - C 2 1.99130 -0.84329 167(v),147(v),61(v),60(v) 165(g) 2. BD ( 1) C 1 - H 19 1.99137 -0.68489 164(v),165(v),50(v) 3. BD ( 1) C 1 - H 20 1.98054 -0.68793 166(v),165(v),53(v) 4. BD ( 1) C 1 - H 21 1.98061 -0.68811 166(v),165(v),53(v) 5. BD ( 1) C 2 - C 3 1.98394 -0.86803 170(v),70(v),167(g),40(v) 147(v),161(v),165(g) 6. BD ( 1) C 2 - O 18 1.99661 -1.34476 50(g),169(v),164(g),160(g) 7. BD ( 2) C 2 - O 18 1.98339 -0.49247 168(v),163(v),162(v),62(v) 8. BD ( 1) C 3 - C 4 1.98263 -0.96915 170(g),50(v),81(v),164(g) 169(g),172(v),171(g),160(v) 80(v) 9. BD ( 2) C 3 - C 4 1.88598 -0.36121 166(v),173(v),82(v),53(v) 10. BD ( 1) C 3 - H 17 1.98265 -0.71024 171(v),165(v),167(g),71(v) 70(v),51(v) 11. BD ( 1) C 4 - C 5 1.97873 -0.87834 167(g),174(g),172(g),164(v) 60(v),90(v),175(v),182(v) 130(v),171(g) 12. BD ( 1) C 4 - H 16 1.97829 -0.69739 169(v),174(v),167(g),80(v) 60(v),61(v) 13. BD ( 1) C 5 - C 6 1.97616 -0.91184 174(g),175(g),170(g),185(v) 179(v),101(v),167(v),70(v) 100(v),176(g),71(v),131(v) 130(v) 14. BD ( 2) C 5 - C 6 1.63928 -0.30311 178(v),183(v),168(v),103(v) 132(v),72(v),93(g),133(v) 102(v) 15. BD ( 1) C 5 - C 10 1.97530 -0.91205 172(g),170(g),182(g),184(v) 176(v),121(v),120(v),185(g) 171(v),71(v),90(v),91(v) 70(v) 16. BD ( 1) C 6 - C 7 1.98132 -0.92265 172(g),170(v),81(v),177(g) 181(v),111(v),176(g),179(g) 110(v) 17. BD ( 1) C 6 - H 15 1.98381 -0.70619 174(v),177(v),100(v),80(v) 175(g),172(g),81(v) 18. BD ( 1) C 7 - C 8 1.98183 -0.92021 175(g),180(g),176(v),184(v) 91(v),121(v),179(g),181(g) 120(v),90(v) 19. BD ( 2) C 7 - C 8 1.65568 -0.30731 173(v),183(v),93(v),123(v) 113(g) 20. BD ( 1) C 7 - H 14 1.98434 -0.70598 172(v),180(v),110(v),90(v) 175(g),177(g) 21. BD ( 1) C 8 - C 9 1.98183 -0.91914 182(g),177(g),179(v),185(v) 131(v),101(v),184(g),181(g) 100(v),130(v) 22. BD ( 1) C 8 - H 13 1.98471 -0.70868 182(v),175(v),100(v),120(v) 177(g),180(g) 23. BD ( 1) C 9 - C 10 1.98129 -0.92390 170(v),174(g),80(v),180(g) 181(v),111(v),185(g),184(g) 110(v) 24. BD ( 2) C 9 - C 10 1.67156 -0.31162 178(v),173(v),113(v),82(v) 25. BD ( 1) C 9 - H 12 1.98437 -0.70642 174(v),177(v),110(v),130(v) 182(g),180(g) 26. BD ( 1) C 10 - H 11 1.98358 -0.70859 172(v),180(v),120(v),80(v) 174(g),182(g),81(v) 27. CR ( 1) C 1 1.99938 -11.09210 51(v),165(v),164(v),157(v) 28. CR ( 1) C 2 1.99931 -11.19456 41(v),167(v),61(v),169(v) 29. CR ( 1) C 3 1.99897 -11.08276 71(v),51(v),170(v),167(g) 171(v),165(v),73(v),146(v) 160(v) 30. CR ( 1) C 4 1.99909 -11.10166 61(v),169(v),174(v),167(g) 164(v),80(v),172(v),63(v) 145(v),81(v) 31. CR ( 1) C 5 1.99900 -11.08939 91(v),131(v),167(v),71(v) 175(v),182(v),185(v),176(v) 32. CR ( 1) C 6 1.99906 -11.08839 101(v),80(v),174(v),170(v) 177(v),179(v),144(v) 33. CR ( 1) C 7 1.99909 -11.08718 111(v),91(v),172(v),180(v) 176(v),181(v),94(v),143(v) 34. CR ( 1) C 8 1.99909 -11.09073 101(v),121(v),182(v),175(v) 179(v),184(v),142(v) 35. CR ( 1) C 9 1.99909 -11.08816 111(v),131(v),174(v),177(v) 185(v),181(v),134(v),141(v) 36. CR ( 1) C 10 1.99906 -11.08863 81(v),121(v),170(v),172(v) 180(v),184(v),140(v) 37. CR ( 1) O 18 1.99978 -20.26772 50(v),164(v),160(v) 38. LP ( 1) O 18 1.97899 -0.92112 50(v),164(v),160(v),152(g) 39. LP ( 2) O 18 1.92088 -0.42744 160(v),164(v),52(v),51(v) 171(r),169(r) 40. RY*( 1) C 1 0.00265 0.96783 41. RY*( 2) C 1 0.00055 0.99916 42. RY*( 3) C 1 0.00034 1.50093 43. RY*( 4) C 1 0.00011 1.77545 44. RY*( 5) C 1 0.00000 4.62781 45. RY*( 6) C 1 0.00001 2.31578 46. RY*( 7) C 1 0.00001 2.08287 47. RY*( 8) C 1 0.00001 1.86857 48. RY*( 9) C 1 0.00001 2.06710 49. RY*( 10) C 1 0.00000 2.33509 50. RY*( 1) C 2 0.01838 1.00724 51. RY*( 2) C 2 0.00544 1.52019 52. RY*( 3) C 2 0.00264 2.48131 53. RY*( 4) C 2 0.00235 1.66031 54. RY*( 5) C 2 0.00076 1.90126 55. RY*( 6) C 2 0.00073 1.96594 56. RY*( 7) C 2 0.00026 2.14769 57. RY*( 8) C 2 0.00009 4.25043 58. RY*( 9) C 2 0.00002 1.96185 59. RY*( 10) C 2 0.00001 2.60847 60. RY*( 1) C 3 0.00499 1.37260 61. RY*( 2) C 3 0.00377 1.08280 62. RY*( 3) C 3 0.00103 0.90780 63. RY*( 4) C 3 0.00066 1.28189 64. RY*( 5) C 3 0.00013 2.66052 65. RY*( 6) C 3 0.00011 2.36499 66. RY*( 7) C 3 0.00005 2.61967 67. RY*( 8) C 3 0.00001 2.16987 68. RY*( 9) C 3 0.00001 4.41112 69. RY*( 10) C 3 0.00001 2.54250 70. RY*( 1) C 4 0.00777 1.37558 71. RY*( 2) C 4 0.00559 1.05232 72. RY*( 3) C 4 0.00111 1.68026 73. RY*( 4) C 4 0.00047 1.45732 74. RY*( 5) C 4 0.00013 1.98732 75. RY*( 6) C 4 0.00004 2.50478 76. RY*( 7) C 4 0.00003 2.67167 77. RY*( 8) C 4 0.00001 2.18432 78. RY*( 9) C 4 0.00001 3.88239 79. RY*( 10) C 4 0.00001 2.56971 80. RY*( 1) C 5 0.00734 1.45734 81. RY*( 2) C 5 0.00624 1.43686 82. RY*( 3) C 5 0.00109 1.18096 83. RY*( 4) C 5 0.00086 2.15748 84. RY*( 5) C 5 0.00035 1.95775 85. RY*( 6) C 5 0.00027 1.68323 86. RY*( 7) C 5 0.00015 2.60359 87. RY*( 8) C 5 0.00007 2.72061 88. RY*( 9) C 5 0.00003 4.33201 89. RY*( 10) C 5 0.00001 2.67463 90. RY*( 1) C 6 0.00624 1.47449 91. RY*( 2) C 6 0.00343 0.94745 92. RY*( 3) C 6 0.00093 1.92040 93. RY*( 4) C 6 0.00064 1.19719 94. RY*( 5) C 6 0.00022 1.48793 95. RY*( 6) C 6 0.00010 2.68631 96. RY*( 7) C 6 0.00001 4.37289 97. RY*( 8) C 6 0.00001 2.07915 98. RY*( 9) C 6 0.00002 2.58194 99. RY*( 10) C 6 0.00001 2.62776 100. RY*( 1) C 7 0.00615 1.46812 101. RY*( 2) C 7 0.00367 0.88539 102. RY*( 3) C 7 0.00081 2.24097 103. RY*( 4) C 7 0.00058 0.89413 104. RY*( 5) C 7 0.00023 1.43184 105. RY*( 6) C 7 0.00011 2.70496 106. RY*( 7) C 7 0.00001 4.39835 107. RY*( 8) C 7 0.00001 2.60882 108. RY*( 9) C 7 0.00001 2.53591 109. RY*( 10) C 7 0.00000 2.04355 110. RY*( 1) C 8 0.00601 1.46652 111. RY*( 2) C 8 0.00342 0.87966 112. RY*( 3) C 8 0.00084 2.19422 113. RY*( 4) C 8 0.00068 0.93110 114. RY*( 5) C 8 0.00017 1.49436 115. RY*( 6) C 8 0.00012 2.70368 116. RY*( 7) C 8 0.00001 2.60793 117. RY*( 8) C 8 0.00001 4.33888 118. RY*( 9) C 8 0.00001 2.51638 119. RY*( 10) C 8 0.00000 2.03927 120. RY*( 1) C 9 0.00621 1.46591 121. RY*( 2) C 9 0.00366 0.88828 122. RY*( 3) C 9 0.00084 2.22952 123. RY*( 4) C 9 0.00056 0.91033 124. RY*( 5) C 9 0.00025 1.40783 125. RY*( 6) C 9 0.00012 2.69910 126. RY*( 7) C 9 0.00001 4.41443 127. RY*( 8) C 9 0.00001 2.60741 128. RY*( 9) C 9 0.00001 2.54256 129. RY*( 10) C 9 0.00000 2.03983 130. RY*( 1) C 10 0.00586 1.47091 131. RY*( 2) C 10 0.00360 0.96747 132. RY*( 3) C 10 0.00086 1.99366 133. RY*( 4) C 10 0.00061 1.13274 134. RY*( 5) C 10 0.00023 1.49082 135. RY*( 6) C 10 0.00009 2.70061 136. RY*( 7) C 10 0.00003 2.47600 137. RY*( 8) C 10 0.00001 2.09559 138. RY*( 9) C 10 0.00001 4.39637 139. RY*( 10) C 10 0.00001 2.70051 140. RY*( 1) H 11 0.00071 0.75758 141. RY*( 1) H 12 0.00048 0.70720 142. RY*( 1) H 13 0.00045 0.70562 143. RY*( 1) H 14 0.00048 0.70790 144. RY*( 1) H 15 0.00061 0.71989 145. RY*( 1) H 16 0.00161 0.78533 146. RY*( 1) H 17 0.00073 0.79000 147. RY*( 1) O 18 0.00338 1.59253 148. RY*( 2) O 18 0.00033 1.33817 149. RY*( 3) O 18 0.00028 2.52983 150. RY*( 4) O 18 0.00009 1.53745 151. RY*( 5) O 18 0.00005 2.07941 152. RY*( 6) O 18 0.00001 2.86709 153. RY*( 7) O 18 0.00002 3.74853 154. RY*( 8) O 18 0.00000 2.18677 155. RY*( 9) O 18 0.00001 2.11197 156. RY*( 10) O 18 0.00000 2.17427 157. RY*( 1) H 19 0.00107 0.81194 158. RY*( 1) H 20 0.00060 0.81912 159. RY*( 1) H 21 0.00060 0.81871 160. BD*( 1) C 1 - C 2 0.03864 0.65601 161. BD*( 1) C 1 - H 19 0.00337 0.72334 162. BD*( 1) C 1 - H 20 0.00451 0.69161 163. BD*( 1) C 1 - H 21 0.00451 0.69123 164. BD*( 1) C 2 - C 3 0.04665 0.71474 165. BD*( 1) C 2 - O 18 0.01037 0.88405 166. BD*( 2) C 2 - O 18 0.11303 0.22204 168(v),148(g),58(g),163(v) 162(v) 167. BD*( 1) C 3 - C 4 0.01165 0.93371 168. BD*( 2) C 3 - C 4 0.06921 0.22710 169. BD*( 1) C 3 - H 17 0.01282 0.73592 170. BD*( 1) C 4 - C 5 0.01885 0.77266 171. BD*( 1) C 4 - H 16 0.01365 0.74466 172. BD*( 1) C 5 - C 6 0.01913 0.84398 173. BD*( 2) C 5 - C 6 0.36269 0.17599 178(v),183(v),168(v),92(g) 93(g),83(g),103(v) 174. BD*( 1) C 5 - C 10 0.02216 0.84491 175. BD*( 1) C 6 - C 7 0.01263 0.86120 176. BD*( 1) C 6 - H 15 0.00969 0.74278 177. BD*( 1) C 7 - C 8 0.01399 0.85503 178. BD*( 2) C 7 - C 8 0.32242 0.17911 173(v),183(v),103(g),113(g) 93(v),112(g),123(v) 179. BD*( 1) C 7 - H 14 0.00973 0.74902 180. BD*( 1) C 8 - C 9 0.01407 0.85185 181. BD*( 1) C 8 - H 13 0.00963 0.74867 182. BD*( 1) C 9 - C 10 0.01275 0.86317 183. BD*( 2) C 9 - C 10 0.30653 0.18210 178(v),173(v),133(g),123(g) 113(v),122(g) 184. BD*( 1) C 9 - H 12 0.00972 0.74765 185. BD*( 1) C 10 - H 11 0.01000 0.74309 ------------------------------- Total Lewis 76.37192 ( 97.9127%) Valence non-Lewis 1.48240 ( 1.9005%) Rydberg non-Lewis 0.14569 ( 0.1868%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\C10H10O1\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\trans Benzylideneacetone\\0,1\C\C,1,1.512168797\C,2,1.485368441,1,11 6.366487\C,3,1.348947891,2,120.3770291,1,179.7943252,0\C,4,1.462667931 ,3,126.6772122,2,179.9392062,0\C,5,1.405472359,4,118.787523,3,161.4156 853,0\C,6,1.394066613,5,120.8264692,4,-178.856039,0\C,7,1.396365246,6, 120.053633,5,-0.53763646,0\C,8,1.398265797,7,119.65507,6,-0.2621891,0\ C,5,1.406449301,6,118.5814119,7,1.206584,0\H,10,1.087619649,5,119.8667 5,6,177.4323078,0\H,9,1.087497133,10,119.6877227,5,179.6860941,0\H,8,1 .087289008,7,120.2022043,6,-179.669831,0\H,7,1.087365692,8,120.1163648 ,9,179.5367972,0\H,6,1.088657339,7,119.9958541,8,179.9788695,0\H,4,1.0 91244543,5,117.070296,6,-17.20005129,0\H,3,1.088328916,4,121.7099707,5 ,-0.92449614,0\O,2,1.232682641,3,122.0330271,4,-0.09259472,0\H,1,1.090 459963,2,109.5166081,3,-179.9992963,0\H,1,1.095214718,2,110.2089379,3, -59.18464775,0\H,1,1.095206727,2,110.241826,3,59.1727994,0\\Version=EM 64L-G09RevD.01\State=1-A\HF=-459.3577393\MP2=-460.7985148\RMSD=7.950e- 09\PG=C01 [X(C10H10O1)]\\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 4 minutes 39.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 18:52:13 2018.