Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124632/Gau-7787.inp" -scrdir="/scratch/webmo-13362/124632/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------- 8. 2,6-dimethylphenol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 H 15 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.50509 B2 1.39458 B3 1.39494 B4 1.38862 B5 1.38877 B6 1.39148 B7 1.08406 B8 1.08208 B9 1.08407 B10 1.50178 B11 1.09175 B12 1.09175 B13 1.08923 B14 1.36778 B15 0.96126 B16 1.09473 B17 1.08862 B18 1.09473 A1 120.16824 A2 122.08972 A3 117.99177 A4 121.22069 A5 118.12515 A6 118.91098 A7 120.2576 A8 119.96465 A9 122.55006 A10 110.83769 A11 110.83769 A12 110.69643 A13 116.25044 A14 109.8697 A15 111.71023 A16 110.62944 A17 111.71023 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 120.82316 D10 -120.82316 D11 0. D12 180. D13 180. D14 60.4755 D15 180. D16 -60.4755 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 1.505088 3 6 0 1.205688 0.000000 2.205921 4 6 0 1.252460 0.000000 3.600082 5 6 0 0.048834 0.000000 4.292568 6 6 0 -1.167385 0.000000 3.622119 7 6 0 -1.183799 0.000000 2.236406 8 1 0 -2.128407 0.000000 1.704529 9 1 0 -2.096107 0.000000 4.177426 10 1 0 0.069619 0.000000 5.376441 11 6 0 2.584112 0.000000 4.294380 12 1 0 3.170181 -0.876221 4.010339 13 1 0 3.170181 0.876221 4.010339 14 1 0 2.454383 0.000000 5.375852 15 8 0 2.411435 0.000000 1.560166 16 1 0 2.272634 0.000000 0.608979 17 1 0 0.501213 -0.885007 -0.404956 18 1 0 -1.018818 0.000000 -0.383546 19 1 0 0.501213 0.885007 -0.404956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505088 0.000000 3 C 2.513916 1.394579 0.000000 4 C 3.811725 2.440831 1.394945 0.000000 5 C 4.292846 2.787907 2.385876 1.388616 0.000000 6 C 3.805592 2.417562 2.763528 2.419945 1.388773 7 C 2.530394 1.391476 2.389682 2.791947 2.397329 8 H 2.726818 2.137731 3.371585 3.876001 3.382059 9 H 4.673816 3.396330 3.845606 3.397974 2.148029 10 H 5.376891 3.871978 3.367914 2.134143 1.084072 11 C 5.011919 3.802339 2.502341 1.501781 2.535279 12 H 5.186582 4.134500 2.807654 2.147959 3.254263 13 H 5.186582 4.134500 2.807654 2.147959 3.254263 14 H 5.909635 4.583319 3.407008 2.144290 2.638214 15 O 2.872131 2.412064 1.367781 2.346162 3.612188 16 H 2.352811 2.442924 1.920573 3.160293 4.302803 17 H 1.094733 2.163959 2.845382 4.169884 4.801522 18 H 1.088622 2.145910 3.413762 4.585629 4.796449 19 H 1.094733 2.163959 2.845382 4.169884 4.801522 6 7 8 9 10 6 C 0.000000 7 C 1.385810 0.000000 8 H 2.144928 1.084056 0.000000 9 H 1.082077 2.144730 2.473108 0.000000 10 H 2.146584 3.380957 4.279515 2.475480 0.000000 11 C 3.811255 4.293298 5.377282 4.681680 2.737432 12 H 4.442179 4.782441 5.844618 5.341299 3.499641 13 H 4.442179 4.782441 5.844618 5.341299 3.499641 14 H 4.024026 4.805465 5.872017 4.705655 2.384765 15 O 4.130326 3.658279 4.542136 5.212291 4.477505 16 H 4.573045 3.820399 4.535349 5.640897 5.251854 17 H 4.448009 3.255655 3.485407 5.341117 5.864644 18 H 4.008419 2.625142 2.364581 4.686472 5.861923 19 H 4.448009 3.255655 3.485407 5.341117 5.864644 11 12 13 14 15 11 C 0.000000 12 H 1.091751 0.000000 13 H 1.091751 1.752442 0.000000 14 H 1.089226 1.773346 1.773346 0.000000 15 O 2.739661 2.710499 2.710499 3.815928 0.000000 16 H 3.698540 3.625273 3.625273 4.770337 0.961262 17 H 5.215885 5.159292 5.451618 6.165700 2.879912 18 H 5.904583 6.133654 6.133654 6.725608 3.942671 19 H 5.215885 5.451618 5.159292 6.165700 2.879912 16 17 18 19 16 H 0.000000 17 H 2.224687 0.000000 18 H 3.437843 1.759031 0.000000 19 H 2.224687 1.770014 1.759031 0.000000 Stoichiometry C8H10O Framework group CS[SG(C8H6O),X(H4)] Deg. of freedom 33 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513013 0.715074 0.000000 2 6 0 1.212140 -0.041907 0.000000 3 6 0 0.000000 0.647707 0.000000 4 6 0 -1.228520 -0.013057 0.000000 5 6 0 -1.221686 -1.401656 0.000000 6 6 0 -0.030511 -2.115653 0.000000 7 6 0 1.175439 -1.432899 0.000000 8 1 0 2.110238 -1.981833 0.000000 9 1 0 -0.043374 -3.197654 0.000000 10 1 0 -2.168949 -1.928823 0.000000 11 6 0 -2.498365 0.788716 0.000000 12 1 0 -2.547626 1.438123 0.876221 13 1 0 -2.547626 1.438123 -0.876221 14 1 0 -3.367853 0.132665 0.000000 15 8 0 -0.048291 2.014635 0.000000 16 1 0 0.843646 2.373065 0.000000 17 1 0 2.610939 1.351952 0.885007 18 1 0 3.356931 0.027396 0.000000 19 1 0 2.610939 1.351952 -0.885007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2956160 1.7815257 1.0156847 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 231 symmetry adapted cartesian basis functions of A' symmetry. There are 90 symmetry adapted cartesian basis functions of A" symmetry. There are 213 symmetry adapted basis functions of A' symmetry. There are 90 symmetry adapted basis functions of A" symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.1189048218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 17 SFac= 1.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 303 RedAO= T EigKep= 2.26D-06 NBF= 213 90 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 213 90 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess 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") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (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 of the initial guess is 1-A'. 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. SCF Done: E(RM062X) = -386.050751143 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0039 ********************************************************************** 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") Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.65322 -10.59578 -10.54731 -10.54623 -10.54141 Alpha occ. eigenvalues -- -10.53645 -10.53405 -10.52990 -10.52510 -1.18644 Alpha occ. eigenvalues -- -0.96172 -0.88781 -0.85013 -0.79070 -0.77080 Alpha occ. eigenvalues -- -0.69215 -0.66500 -0.61641 -0.56627 -0.53600 Alpha occ. eigenvalues -- -0.51886 -0.49287 -0.48502 -0.47759 -0.47455 Alpha occ. eigenvalues -- -0.46205 -0.45217 -0.44064 -0.40659 -0.40317 Alpha occ. eigenvalues -- -0.39282 -0.29319 -0.27223 Alpha virt. eigenvalues -- 0.00605 0.02104 0.02452 0.02615 0.03621 Alpha virt. eigenvalues -- 0.04163 0.04400 0.04425 0.05932 0.06860 Alpha virt. eigenvalues -- 0.06988 0.07432 0.08646 0.09155 0.10409 Alpha virt. eigenvalues -- 0.11626 0.11738 0.12251 0.12784 0.14441 Alpha virt. eigenvalues -- 0.15025 0.15840 0.16372 0.16526 0.17775 Alpha virt. eigenvalues -- 0.18020 0.18519 0.19812 0.20106 0.21338 Alpha virt. eigenvalues -- 0.21455 0.21619 0.21742 0.23255 0.23602 Alpha virt. eigenvalues -- 0.23746 0.24527 0.25183 0.25524 0.26183 Alpha virt. eigenvalues -- 0.26398 0.26824 0.27953 0.29593 0.30890 Alpha virt. eigenvalues -- 0.31806 0.31821 0.33449 0.34044 0.34365 Alpha virt. eigenvalues -- 0.36186 0.38613 0.40215 0.40998 0.41501 Alpha virt. eigenvalues -- 0.43067 0.44494 0.45625 0.50679 0.51264 Alpha virt. eigenvalues -- 0.54148 0.54774 0.55342 0.55916 0.57156 Alpha virt. eigenvalues -- 0.57784 0.58350 0.58821 0.60108 0.60346 Alpha virt. eigenvalues -- 0.60817 0.62133 0.62405 0.64198 0.65326 Alpha virt. eigenvalues -- 0.65513 0.66291 0.67400 0.68655 0.70106 Alpha virt. eigenvalues -- 0.70143 0.71381 0.72208 0.73576 0.75054 Alpha virt. eigenvalues -- 0.75365 0.77341 0.78177 0.78834 0.79379 Alpha virt. eigenvalues -- 0.79703 0.83170 0.85052 0.85853 0.87054 Alpha virt. eigenvalues -- 0.88010 0.88995 0.90307 0.90477 0.92638 Alpha virt. eigenvalues -- 0.93880 0.96539 0.97240 1.00546 1.02979 Alpha virt. eigenvalues -- 1.04370 1.05612 1.10083 1.10367 1.13233 Alpha virt. eigenvalues -- 1.15085 1.15252 1.16884 1.19309 1.20259 Alpha virt. eigenvalues -- 1.20796 1.22201 1.23979 1.24511 1.26822 Alpha virt. eigenvalues -- 1.28847 1.31001 1.31018 1.34794 1.36576 Alpha virt. eigenvalues -- 1.37181 1.37353 1.39384 1.41035 1.41318 Alpha virt. eigenvalues -- 1.43077 1.44682 1.47125 1.50219 1.50491 Alpha virt. eigenvalues -- 1.52699 1.56664 1.63000 1.63816 1.65252 Alpha virt. eigenvalues -- 1.67293 1.68968 1.72633 1.73858 1.77614 Alpha virt. eigenvalues -- 1.82135 1.82695 1.83796 1.83897 1.92238 Alpha virt. eigenvalues -- 1.93870 1.95849 1.98666 2.01796 2.05341 Alpha virt. eigenvalues -- 2.05561 2.11065 2.15829 2.20599 2.21995 Alpha virt. eigenvalues -- 2.23163 2.24937 2.25073 2.28362 2.33745 Alpha virt. eigenvalues -- 2.36328 2.36871 2.38416 2.39086 2.41225 Alpha virt. eigenvalues -- 2.44569 2.47302 2.48942 2.54600 2.62195 Alpha virt. eigenvalues -- 2.66147 2.66292 2.68770 2.73382 2.74416 Alpha virt. eigenvalues -- 2.74760 2.76318 2.78936 2.79809 2.80118 Alpha virt. eigenvalues -- 2.84776 2.91665 2.93186 2.94934 2.97319 Alpha virt. eigenvalues -- 2.98403 3.00289 3.04082 3.09985 3.13867 Alpha virt. eigenvalues -- 3.14326 3.17379 3.20761 3.21631 3.21928 Alpha virt. eigenvalues -- 3.25742 3.28275 3.28393 3.30469 3.31236 Alpha virt. eigenvalues -- 3.32517 3.33385 3.37842 3.38765 3.40946 Alpha virt. eigenvalues -- 3.41756 3.44361 3.48781 3.50279 3.50630 Alpha virt. eigenvalues -- 3.52720 3.53548 3.53985 3.59378 3.61158 Alpha virt. eigenvalues -- 3.61673 3.63739 3.64131 3.65924 3.66811 Alpha virt. eigenvalues -- 3.68612 3.71333 3.77023 3.77754 3.79484 Alpha virt. eigenvalues -- 3.81970 3.82701 3.85075 3.88065 3.92294 Alpha virt. eigenvalues -- 3.94882 3.99056 4.06194 4.07837 4.09369 Alpha virt. eigenvalues -- 4.11808 4.21521 4.21708 4.24541 4.25607 Alpha virt. eigenvalues -- 4.36813 4.38688 4.49319 4.63831 4.67171 Alpha virt. eigenvalues -- 4.85343 4.91616 5.15439 5.31598 5.71185 Alpha virt. eigenvalues -- 6.08345 6.86138 6.96991 7.05121 7.30800 Alpha virt. eigenvalues -- 7.35448 23.73971 24.02747 24.04825 24.17845 Alpha virt. eigenvalues -- 24.21241 24.23378 24.26993 24.37954 50.14262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.65322 -10.59578 -10.54731 -10.54623 -10.54141 1 1 C 1S 0.00000 -0.00008 0.11593 0.55213 -0.00022 2 2S 0.00001 0.00000 0.09509 0.45366 -0.00021 3 2PX 0.00003 -0.00018 -0.00021 -0.00004 -0.00007 4 2PY -0.00004 0.00015 -0.00012 0.00007 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00066 0.00433 0.01446 0.00030 7 3PX -0.00010 0.00133 -0.00102 -0.00075 0.00011 8 3PY 0.00028 -0.00051 -0.00050 -0.00033 -0.00067 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00445 0.00179 0.00331 -0.00513 0.00012 11 4PX -0.00153 0.00124 -0.00069 0.00168 0.00010 12 4PY -0.00064 -0.00311 0.00038 0.00116 -0.00039 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00101 0.00617 0.02442 -0.03728 -0.00201 15 5PX 0.00046 -0.00075 -0.00327 0.00685 0.00067 16 5PY -0.00019 -0.00013 -0.00245 0.00395 -0.00073 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00011 -0.00011 -0.00008 0.00003 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00007 0.00004 -0.00004 22 6D-2 -0.00004 -0.00009 0.00016 0.00007 0.00004 23 7D 0 0.00022 -0.00082 0.00054 0.00080 -0.00018 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00010 -0.00134 -0.00012 -0.00036 -0.00037 27 7D-2 0.00009 -0.00019 -0.00026 0.00020 0.00032 28 2 C 1S 0.00000 0.00451 0.55168 -0.11582 0.00105 29 2S 0.00003 0.00374 0.45333 -0.09534 0.00094 30 2PX 0.00001 -0.00054 0.00047 0.00031 -0.00017 31 2PY 0.00001 0.00042 0.00035 0.00015 0.00001 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S -0.00044 0.00059 0.01716 -0.00128 -0.00058 34 3PX 0.00001 0.00131 -0.00241 0.00006 0.00127 35 3PY -0.00007 -0.00147 -0.00072 -0.00001 -0.00016 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S 0.01284 0.00114 -0.00998 0.00042 0.00271 38 4PX -0.00952 -0.00456 0.00280 0.00163 0.00059 39 4PY -0.00620 0.00189 -0.00115 0.00283 0.00346 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00147 0.03501 0.07335 0.02999 0.02217 42 5PX -0.00208 -0.01100 -0.03697 0.02729 -0.00351 43 5PY 0.00236 -0.01011 -0.00970 -0.01502 0.00532 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00003 0.00000 -0.00072 -0.00001 0.00013 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00006 0.00000 0.00009 0.00022 0.00007 49 6D-2 -0.00001 -0.00014 0.00007 0.00040 0.00014 50 7D 0 -0.00030 0.00079 0.00102 0.00074 -0.00064 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00089 -0.00169 -0.00261 -0.00331 -0.00353 54 7D-2 0.00034 0.00433 -0.00475 -0.00526 -0.00192 55 3 C 1S 0.00002 0.56412 -0.00452 0.00101 -0.00415 56 2S -0.00009 0.46352 -0.00367 0.00090 -0.00338 57 2PX 0.00002 0.00005 0.00069 -0.00003 -0.00067 58 2PY 0.00005 0.00129 -0.00028 0.00008 -0.00029 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00035 0.01697 0.00009 -0.00124 0.00019 61 3PX -0.00011 -0.00013 -0.00244 -0.00041 0.00220 62 3PY 0.00094 -0.00178 0.00060 -0.00006 0.00065 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00438 -0.01538 0.00016 -0.00220 0.00005 65 4PX -0.00245 0.00053 0.00170 0.00099 -0.00342 66 4PY 0.01553 0.00473 -0.00454 0.00231 -0.00289 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.03454 -0.02099 -0.10953 -0.01702 -0.08505 69 5PX 0.00837 -0.00393 -0.00267 0.02515 0.00207 70 5PY 0.00246 0.01039 0.01816 0.00763 0.01650 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 -0.00082 0.00005 0.00010 0.00005 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00021 -0.00015 0.00014 0.00008 0.00012 76 6D-2 -0.00004 -0.00002 -0.00005 0.00005 0.00003 77 7D 0 -0.00051 0.00071 0.00056 -0.00083 0.00051 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00050 0.00148 -0.00585 -0.00406 -0.00517 81 7D-2 0.00060 -0.00011 0.00405 -0.00152 -0.00358 82 4 C 1S -0.00001 0.00403 -0.00095 0.00043 0.56317 83 2S 0.00005 0.00334 -0.00071 0.00031 0.46284 84 2PX 0.00003 0.00055 0.00019 0.00003 -0.00026 85 2PY 0.00004 0.00041 -0.00001 -0.00007 0.00024 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00064 0.00053 -0.00054 0.00074 0.01696 88 3PX -0.00039 -0.00134 -0.00138 0.00010 0.00207 89 3PY -0.00037 -0.00147 -0.00006 0.00057 -0.00079 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00839 0.00244 0.00231 0.00462 -0.01075 92 4PX 0.00735 0.00481 -0.00180 0.00522 -0.00223 93 4PY -0.00856 0.00171 0.00316 -0.00196 -0.00226 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.00910 0.03242 0.01829 0.03994 0.06374 96 5PX 0.01004 0.01130 0.01016 0.02736 0.03447 97 5PY 0.01320 -0.02417 0.01246 0.00180 -0.01295 98 5PZ 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285 4PZ 0.00051 -0.00017 0.00000 0.00000 0.00000 286 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 287 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 288 3S 0.00002 0.00000 0.00000 0.00000 0.00006 289 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 290 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 291 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 292 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 293 2S 0.00000 0.00000 0.00000 0.00000 0.00000 294 3S 0.00000 0.00000 0.00000 0.00001 0.00004 295 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 296 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 297 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 298 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 299 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 300 3S 0.00002 0.00000 0.00000 0.00000 0.00006 301 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 302 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 303 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 281 282 283 284 285 281 2S 0.13124 282 3S 0.02532 0.01308 283 4PX 0.00000 0.00000 0.00265 284 4PY 0.00000 0.00000 0.00000 0.00127 285 4PZ 0.00000 0.00000 0.00000 0.00000 0.00175 286 17 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 287 2S -0.00016 0.00026 0.00005 0.00000 0.00002 288 3S 0.00023 0.00051 0.00000 0.00000 0.00009 289 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000 290 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 291 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 292 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 293 2S 0.00000 0.00005 0.00000 0.00000 0.00000 294 3S 0.00023 0.00026 -0.00002 0.00001 0.00000 295 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 296 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 297 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 298 19 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 299 2S -0.00016 0.00026 0.00005 0.00000 0.00002 300 3S 0.00023 0.00051 0.00000 0.00000 0.00009 301 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000 302 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 303 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000 286 287 288 289 290 286 17 H 1S 0.08160 287 2S 0.07765 0.15032 288 3S 0.01382 0.04294 0.03051 289 4PX 0.00000 0.00000 0.00000 0.00019 290 4PY 0.00000 0.00000 0.00000 0.00000 0.00050 291 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 292 18 H 1S -0.00001 -0.00048 -0.00146 0.00002 0.00003 293 2S -0.00058 -0.00356 -0.00501 0.00020 0.00022 294 3S -0.00117 -0.00400 -0.00214 0.00007 0.00002 295 4PX -0.00001 -0.00010 -0.00009 0.00000 0.00001 296 4PY 0.00002 0.00014 -0.00003 0.00001 0.00001 297 4PZ 0.00003 0.00029 0.00014 0.00000 0.00001 298 19 H 1S -0.00001 -0.00073 -0.00291 0.00000 0.00000 299 2S -0.00073 -0.00591 -0.01126 0.00000 0.00000 300 3S -0.00291 -0.01126 -0.01181 0.00000 0.00000 301 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 302 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 303 4PZ 0.00003 0.00020 -0.00015 0.00000 0.00000 291 292 293 294 295 291 4PZ 0.00081 292 18 H 1S -0.00001 0.08222 293 2S -0.00009 0.07846 0.15132 294 3S -0.00007 0.01124 0.03345 0.01487 295 4PX 0.00000 0.00000 0.00000 0.00000 0.00088 296 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 297 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 298 19 H 1S 0.00003 -0.00001 -0.00058 -0.00117 -0.00001 299 2S 0.00020 -0.00048 -0.00356 -0.00400 -0.00010 300 3S -0.00015 -0.00146 -0.00501 -0.00214 -0.00009 301 4PX 0.00000 0.00002 0.00020 0.00007 0.00000 302 4PY 0.00000 0.00003 0.00022 0.00002 0.00001 303 4PZ 0.00005 -0.00001 -0.00009 -0.00007 0.00000 296 297 298 299 300 296 4PY 0.00057 297 4PZ 0.00000 0.00025 298 19 H 1S 0.00002 0.00003 0.08160 299 2S 0.00014 0.00029 0.07765 0.15032 300 3S -0.00003 0.00014 0.01382 0.04294 0.03051 301 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 302 4PY 0.00001 0.00001 0.00000 0.00000 0.00000 303 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 301 302 303 301 4PX 0.00019 302 4PY 0.00000 0.00050 303 4PZ 0.00000 0.00000 0.00081 Gross orbital populations: 1 1 1 C 1S 1.10511 2 2S 0.88565 3 2PX 0.21104 4 2PY 0.21730 5 2PZ 0.21554 6 3S 0.71944 7 3PX 0.50040 8 3PY 0.50475 9 3PZ 0.50538 10 4S 0.59394 11 4PX 0.27700 12 4PY 0.36490 13 4PZ 0.34322 14 5S 0.16253 15 5PX -0.00021 16 5PY 0.01521 17 5PZ 0.01329 18 6D 0 0.00238 19 6D+1 0.00065 20 6D-1 0.00377 21 6D+2 0.00150 22 6D-2 0.00351 23 7D 0 0.00513 24 7D+1 0.01390 25 7D-1 0.01246 26 7D+2 0.00741 27 7D-2 0.00701 28 2 C 1S 1.10522 29 2S 0.88541 30 2PX 0.22091 31 2PY 0.23558 32 2PZ 0.17839 33 3S 0.74616 34 3PX 0.52110 35 3PY 0.53701 36 3PZ 0.45026 37 4S 0.39534 38 4PX 0.11062 39 4PY 0.14484 40 4PZ 0.32802 41 5S -0.87273 42 5PX -0.16935 43 5PY 0.00727 44 5PZ -0.04637 45 6D 0 0.00164 46 6D+1 0.00157 47 6D-1 0.00176 48 6D+2 0.00543 49 6D-2 0.00581 50 7D 0 0.00403 51 7D+1 0.02256 52 7D-1 0.02956 53 7D+2 0.01895 54 7D-2 0.02753 55 3 C 1S 1.10534 56 2S 0.88521 57 2PX 0.25266 58 2PY 0.18672 59 2PZ 0.17674 60 3S 0.76052 61 3PX 0.57295 62 3PY 0.43892 63 3PZ 0.44762 64 4S 0.43106 65 4PX 0.05566 66 4PY -0.16613 67 4PZ 0.31380 68 5S 0.92446 69 5PX -0.15183 70 5PY 0.13049 71 5PZ 0.08892 72 6D 0 0.00222 73 6D+1 0.00186 74 6D-1 0.00471 75 6D+2 0.00878 76 6D-2 0.00754 77 7D 0 0.00623 78 7D+1 0.03031 79 7D-1 0.04617 80 7D+2 0.05178 81 7D-2 0.05926 82 4 C 1S 1.10524 83 2S 0.88540 84 2PX 0.22395 85 2PY 0.23657 86 2PZ 0.17295 87 3S 0.75224 88 3PX 0.52724 89 3PY 0.54019 90 3PZ 0.44001 91 4S 0.39308 92 4PX 0.11868 93 4PY 0.18079 94 4PZ 0.31851 95 5S -0.93995 96 5PX -0.21345 97 5PY -0.06196 98 5PZ -0.05282 99 6D 0 0.00163 100 6D+1 0.00162 101 6D-1 0.00175 102 6D+2 0.00564 103 6D-2 0.00567 104 7D 0 0.00376 105 7D+1 0.02421 106 7D-1 0.03114 107 7D+2 0.01955 108 7D-2 0.02463 109 5 C 1S 1.10524 110 2S 0.88541 111 2PX 0.23267 112 2PY 0.23480 113 2PZ 0.16765 114 3S 0.76184 115 3PX 0.52283 116 3PY 0.53135 117 3PZ 0.42668 118 4S 0.42467 119 4PX 0.22152 120 4PY 0.17516 121 4PZ 0.36263 122 5S 0.38594 123 5PX 0.09410 124 5PY 0.11952 125 5PZ 0.04161 126 6D 0 0.00161 127 6D+1 0.00102 128 6D-1 0.00180 129 6D+2 0.00545 130 6D-2 0.00512 131 7D 0 0.00418 132 7D+1 0.01003 133 7D-1 0.02446 134 7D+2 0.01410 135 7D-2 0.02241 136 6 C 1S 1.10520 137 2S 0.88552 138 2PX 0.23806 139 2PY 0.22939 140 2PZ 0.17092 141 3S 0.75667 142 3PX 0.53298 143 3PY 0.51523 144 3PZ 0.43667 145 4S 0.45340 146 4PX 0.14522 147 4PY 0.24172 148 4PZ 0.36300 149 5S -0.08282 150 5PX 0.04261 151 5PY -0.02307 152 5PZ 0.01141 153 6D 0 0.00163 154 6D+1 0.00198 155 6D-1 0.00075 156 6D+2 0.00512 157 6D-2 0.00552 158 7D 0 0.00470 159 7D+1 0.02708 160 7D-1 0.00503 161 7D+2 0.01804 162 7D-2 0.00809 163 7 C 1S 1.10523 164 2S 0.88542 165 2PX 0.23352 166 2PY 0.23310 167 2PZ 0.16867 168 3S 0.76109 169 3PX 0.52379 170 3PY 0.52872 171 3PZ 0.42908 172 4S 0.43133 173 4PX 0.22234 174 4PY 0.17456 175 4PZ 0.36502 176 5S 0.37772 177 5PX 0.08534 178 5PY 0.11327 179 5PZ 0.04294 180 6D 0 0.00162 181 6D+1 0.00107 182 6D-1 0.00182 183 6D+2 0.00549 184 6D-2 0.00507 185 7D 0 0.00429 186 7D+1 0.01053 187 7D-1 0.02474 188 7D+2 0.01356 189 7D-2 0.02180 190 8 H 1S 0.27985 191 2S 0.49939 192 3S 0.07680 193 4PX 0.01246 194 4PY 0.00593 195 4PZ 0.00533 196 9 H 1S 0.27983 197 2S 0.50447 198 3S 0.07350 199 4PX 0.00245 200 4PY 0.01610 201 4PZ 0.00571 202 10 H 1S 0.27979 203 2S 0.49859 204 3S 0.07476 205 4PX 0.01283 206 4PY 0.00557 207 4PZ 0.00525 208 11 C 1S 1.10510 209 2S 0.88566 210 2PX 0.20827 211 2PY 0.21791 212 2PZ 0.21837 213 3S 0.72251 214 3PX 0.49440 215 3PY 0.50847 216 3PZ 0.51048 217 4S 0.55653 218 4PX 0.25254 219 4PY 0.32865 220 4PZ 0.35302 221 5S 0.13816 222 5PX -0.01592 223 5PY 0.02090 224 5PZ 0.02274 225 6D 0 0.00244 226 6D+1 0.00052 227 6D-1 0.00374 228 6D+2 0.00145 229 6D-2 0.00369 230 7D 0 0.00561 231 7D+1 0.01196 232 7D-1 0.01093 233 7D+2 0.00698 234 7D-2 0.00912 235 12 H 1S 0.27612 236 2S 0.46665 237 3S 0.06064 238 4PX 0.00359 239 4PY 0.00765 240 4PZ 0.01001 241 13 H 1S 0.27612 242 2S 0.46665 243 3S 0.06064 244 4PX 0.00359 245 4PY 0.00765 246 4PZ 0.01001 247 14 H 1S 0.27886 248 2S 0.47266 249 3S 0.07739 250 4PX 0.01045 251 4PY 0.00700 252 4PZ 0.00432 253 15 O 1S 1.08658 254 2S 0.90790 255 2PX 0.31257 256 2PY 0.27832 257 2PZ 0.37255 258 3S 0.98075 259 3PX 0.66952 260 3PY 0.62496 261 3PZ 0.77235 262 4S 0.88440 263 4PX 0.44700 264 4PY 0.42126 265 4PZ 0.64749 266 5S -0.00780 267 5PX -0.01853 268 5PY -0.01912 269 5PZ 0.02753 270 6D 0 0.00049 271 6D+1 0.00013 272 6D-1 0.00023 273 6D+2 0.00138 274 6D-2 0.00053 275 7D 0 0.00291 276 7D+1 0.00144 277 7D-1 0.00599 278 7D+2 0.00908 279 7D-2 0.00561 280 16 H 1S 0.26452 281 2S 0.35502 282 3S 0.03513 283 4PX 0.02710 284 4PY 0.01516 285 4PZ 0.02002 286 17 H 1S 0.27612 287 2S 0.46450 288 3S 0.06218 289 4PX 0.00367 290 4PY 0.00706 291 4PZ 0.01008 292 18 H 1S 0.27765 293 2S 0.46854 294 3S 0.06693 295 4PX 0.01020 296 4PY 0.00760 297 4PZ 0.00457 298 19 H 1S 0.27612 299 2S 0.46450 300 3S 0.06218 301 4PX 0.00367 302 4PY 0.00706 303 4PZ 0.01008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.450820 -0.396143 -0.039565 -0.707205 0.219867 -0.039054 2 C -0.396143 8.556955 -1.562108 0.860106 -1.156087 0.825652 3 C -0.039565 -1.562108 9.646860 -1.956489 0.747737 -1.020681 4 C -0.707205 0.860106 -1.956489 8.139763 -0.885079 0.615585 5 C 0.219867 -1.156087 0.747737 -0.885079 7.632945 -0.276699 6 C -0.039054 0.825652 -1.020681 0.615585 -0.276699 5.897047 7 C 0.158853 -1.348947 0.874486 -0.620908 -0.015163 -0.348529 8 H 0.018342 0.001269 0.005865 -0.020790 0.027396 0.031994 9 H 0.002136 0.003281 -0.011136 0.003736 -0.001784 0.349713 10 H -0.001666 -0.007785 -0.011856 -0.010076 0.301218 0.019609 11 C -0.157220 -0.686754 -0.468749 -0.276435 0.275968 0.005502 12 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 13 H 0.001785 0.025200 -0.031054 -0.001271 -0.011526 -0.002735 14 H -0.000715 -0.007451 0.021821 -0.138503 -0.003654 0.025732 15 O 0.034379 -0.086876 0.608651 -0.396719 -0.049010 -0.000817 16 H -0.071296 -0.027829 -0.041550 0.117749 -0.010970 -0.000205 17 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 18 H 0.436299 -0.137660 0.030173 0.001999 0.001702 0.021008 19 H 0.390405 0.008259 -0.044695 0.011039 -0.000748 -0.000164 7 8 9 10 11 12 1 C 0.158853 0.018342 0.002136 -0.001666 -0.157220 0.001785 2 C -1.348947 0.001269 0.003281 -0.007785 -0.686754 0.025200 3 C 0.874486 0.005865 -0.011136 -0.011856 -0.468749 -0.031054 4 C -0.620908 -0.020790 0.003736 -0.010076 -0.276435 -0.001271 5 C -0.015163 0.027396 -0.001784 0.301218 0.275968 -0.011526 6 C -0.348529 0.031994 0.349713 0.019609 0.005502 -0.002735 7 C 7.512184 0.272894 -0.003490 0.027075 0.286171 0.000341 8 H 0.272894 0.547368 -0.004766 -0.000394 -0.002945 -0.000001 9 H -0.003490 -0.004766 0.546005 -0.004464 0.002787 0.000010 10 H 0.027075 -0.000394 -0.004464 0.544255 0.017477 0.000196 11 C 0.286171 -0.002945 0.002787 0.017477 6.442986 0.383698 12 H 0.000341 -0.000001 0.000010 0.000196 0.383698 0.518142 13 H 0.000341 -0.000001 0.000010 0.000196 0.383698 -0.035510 14 H 0.000730 0.000001 -0.000047 0.003405 0.468402 -0.022536 15 O -0.015630 -0.000284 0.000104 -0.000427 -0.125017 0.000316 16 H -0.002939 -0.000122 -0.000001 0.000034 0.033248 -0.000380 17 H -0.011377 0.000194 0.000012 -0.000002 0.000479 -0.000029 18 H 0.016414 0.003552 -0.000047 0.000001 0.000447 0.000000 19 H -0.011377 0.000194 0.000012 -0.000002 0.000479 0.000011 13 14 15 16 17 18 1 C 0.001785 -0.000715 0.034379 -0.071296 0.390405 0.436299 2 C 0.025200 -0.007451 -0.086876 -0.027829 0.008259 -0.137660 3 C -0.031054 0.021821 0.608651 -0.041550 -0.044695 0.030173 4 C -0.001271 -0.138503 -0.396719 0.117749 0.011039 0.001999 5 C -0.011526 -0.003654 -0.049010 -0.010970 -0.000748 0.001702 6 C -0.002735 0.025732 -0.000817 -0.000205 -0.000164 0.021008 7 C 0.000341 0.000730 -0.015630 -0.002939 -0.011377 0.016414 8 H -0.000001 0.000001 -0.000284 -0.000122 0.000194 0.003552 9 H 0.000010 -0.000047 0.000104 -0.000001 0.000012 -0.000047 10 H 0.000196 0.003405 -0.000427 0.000034 -0.000002 0.000001 11 C 0.383698 0.468402 -0.125017 0.033248 0.000479 0.000447 12 H -0.035510 -0.022536 0.000316 -0.000380 -0.000029 0.000000 13 H 0.518142 -0.022536 0.000316 -0.000380 0.000011 0.000000 14 H -0.022536 0.524686 0.001248 0.000094 0.000000 -0.000001 15 O 0.000316 0.001248 8.161307 0.281840 0.001184 -0.000251 16 H -0.000380 0.000094 0.281840 0.436673 0.001190 0.000592 17 H 0.000011 0.000000 0.001184 0.001190 0.532749 -0.017580 18 H 0.000000 -0.000001 -0.000251 0.000592 -0.017580 0.496419 19 H -0.000029 0.000000 0.001184 0.001190 -0.047313 -0.017580 19 1 C 0.390405 2 C 0.008259 3 C -0.044695 4 C 0.011039 5 C -0.000748 6 C -0.000164 7 C -0.011377 8 H 0.000194 9 H 0.000012 10 H -0.000002 11 C 0.000479 12 H 0.000011 13 H -0.000029 14 H 0.000000 15 O 0.001184 16 H 0.001190 17 H -0.047313 18 H -0.017580 19 H 0.532749 Mulliken charges: 1 1 C -0.692210 2 C 1.103460 3 C -0.671959 4 C 1.253732 5 C -0.783838 6 C -0.100060 7 C -0.771131 8 H 0.120232 9 H 0.117929 10 H 0.123205 11 C -0.584223 12 H 0.175344 13 H 0.175344 14 H 0.149324 15 O -0.415498 16 H 0.283061 17 H 0.176387 18 H 0.164515 19 H 0.176387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.174922 2 C 1.103460 3 C -0.671959 4 C 1.253732 5 C -0.660633 6 C 0.017870 7 C -0.650899 11 C -0.084210 15 O -0.132437 Electronic spatial extent (au): = 1176.9757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4294 Y= 0.3407 Z= 0.0000 Tot= 1.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8260 YY= -51.8459 ZZ= -58.0062 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7333 YY= 0.7135 ZZ= -5.4468 XY= 3.4953 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3229 YYY= 5.1026 ZZZ= 0.0000 XYY= 9.1827 XXY= 3.1038 XXZ= 0.0000 XZZ= 0.3812 YZZ= 9.1366 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.8573 YYYY= -599.3155 ZZZZ= -78.8238 XXXY= 1.8295 XXXZ= 0.0000 YYYX= 25.0490 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -238.2472 XXZZ= -166.4057 YYZZ= -128.2603 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5401 N-N= 4.331189048218D+02 E-N=-1.764551478220D+03 KE= 3.845547801373D+02 Symmetry A' KE= 3.697312001139D+02 Symmetry A" KE= 1.482358002343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.653220 29.226071 2 O -10.595780 16.006747 3 O -10.547306 16.004143 4 O -10.546231 16.008042 5 O -10.541409 16.005067 6 O -10.536447 16.004927 7 O -10.534045 16.004760 8 O -10.529899 16.006540 9 O -10.525099 16.006837 10 O -1.186443 2.532729 11 O -0.961717 1.515212 12 O -0.887811 1.441295 13 O -0.850130 1.578661 14 O -0.790695 1.494519 15 O -0.770796 1.474653 16 O -0.692154 1.620464 17 O -0.665000 1.492410 18 O -0.616406 1.527687 19 O -0.566268 1.371581 20 O -0.536000 1.393603 21 O -0.518855 1.118031 22 O -0.492869 1.455496 23 O -0.485021 1.030728 24 O -0.477590 1.336492 25 O -0.474551 1.318818 26 O -0.462049 1.698374 27 O -0.452171 1.528693 28 O -0.440645 1.233645 29 O -0.406591 1.501210 30 O -0.403170 1.169506 31 O -0.392821 1.605617 32 O -0.293188 1.144267 33 O -0.272227 1.420566 34 V 0.006053 0.281004 35 V 0.021039 0.207802 36 V 0.024517 1.028710 37 V 0.026155 0.205651 38 V 0.036208 1.223701 39 V 0.041633 0.202445 40 V 0.043997 0.194909 41 V 0.044246 0.237362 42 V 0.059319 0.190431 43 V 0.068597 0.243499 44 V 0.069877 0.370437 45 V 0.074320 0.201146 46 V 0.086463 0.234234 47 V 0.091545 0.252935 48 V 0.104085 0.301259 49 V 0.116257 0.314567 50 V 0.117385 0.331983 51 V 0.122514 0.366113 52 V 0.127843 0.321761 53 V 0.144411 0.389548 54 V 0.150245 0.435053 55 V 0.158404 0.299047 56 V 0.163716 0.425478 57 V 0.165264 0.412749 58 V 0.177749 0.470388 59 V 0.180202 0.366914 60 V 0.185190 0.892216 61 V 0.198118 1.053909 62 V 0.201055 0.518120 63 V 0.213377 0.486530 64 V 0.214547 0.513954 65 V 0.216186 0.584621 66 V 0.217420 0.740019 67 V 0.232548 0.789190 68 V 0.236024 0.641548 69 V 0.237460 0.500763 70 V 0.245269 0.470160 71 V 0.251833 0.853145 72 V 0.255240 1.067046 73 V 0.261834 0.764298 74 V 0.263975 1.091789 75 V 0.268243 0.770058 76 V 0.279535 0.881477 77 V 0.295934 0.763621 78 V 0.308898 0.823413 79 V 0.318058 0.833609 80 V 0.318209 0.895787 81 V 0.334493 1.229089 82 V 0.340442 1.438458 83 V 0.343648 1.159206 84 V 0.361864 1.033598 85 V 0.386129 0.969022 86 V 0.402155 1.277731 87 V 0.409980 1.477293 88 V 0.415006 1.397385 89 V 0.430666 1.529352 90 V 0.444938 0.861396 91 V 0.456252 0.866159 92 V 0.506792 1.409381 93 V 0.512643 1.101060 94 V 0.541479 1.661344 95 V 0.547735 1.051718 96 V 0.553420 1.464338 97 V 0.559160 1.470062 98 V 0.571558 1.365514 99 V 0.577843 1.753877 100 V 0.583503 1.324698 101 V 0.588208 1.411837 102 V 0.601080 1.332907 103 V 0.603464 1.641528 104 V 0.608168 1.619482 105 V 0.621335 1.601072 106 V 0.624051 1.544474 107 V 0.641977 1.543556 108 V 0.653258 1.551046 109 V 0.655135 1.422368 110 V 0.662912 2.044962 111 V 0.673999 1.642769 112 V 0.686547 1.728583 113 V 0.701055 1.389367 114 V 0.701428 1.926172 115 V 0.713807 1.557631 116 V 0.722082 1.551042 117 V 0.735758 1.581959 118 V 0.750539 1.962207 119 V 0.753650 2.012911 120 V 0.773409 1.387977 121 V 0.781766 1.930600 122 V 0.788337 1.855258 123 V 0.793786 1.377911 124 V 0.797035 1.911904 125 V 0.831698 2.056414 126 V 0.850522 1.964498 127 V 0.858532 1.758484 128 V 0.870541 1.938123 129 V 0.880102 1.560219 130 V 0.889952 2.141481 131 V 0.903073 2.266812 132 V 0.904768 1.579254 133 V 0.926385 2.342538 134 V 0.938801 2.062154 135 V 0.965393 1.862652 136 V 0.972403 1.708196 137 V 1.005456 1.762137 138 V 1.029789 1.518012 139 V 1.043701 1.740103 140 V 1.056119 1.546975 141 V 1.100829 1.793595 142 V 1.103672 1.707618 143 V 1.132325 1.795649 144 V 1.150847 2.056035 145 V 1.152516 2.005627 146 V 1.168844 2.048764 147 V 1.193086 2.040252 148 V 1.202586 1.892072 149 V 1.207964 1.982910 150 V 1.222011 1.986213 151 V 1.239788 1.889697 152 V 1.245109 2.031784 153 V 1.268217 2.142893 154 V 1.288465 2.342593 155 V 1.310011 2.389471 156 V 1.310175 1.995668 157 V 1.347941 2.262212 158 V 1.365758 2.085943 159 V 1.371806 2.693890 160 V 1.373533 2.474830 161 V 1.393838 2.630105 162 V 1.410350 2.099733 163 V 1.413184 2.462095 164 V 1.430774 2.268847 165 V 1.446818 2.461330 166 V 1.471249 2.769800 167 V 1.502193 2.119392 168 V 1.504914 2.753125 169 V 1.526991 2.111017 170 V 1.566644 2.819475 171 V 1.629995 2.745335 172 V 1.638162 2.792088 173 V 1.652516 2.648173 174 V 1.672932 2.263580 175 V 1.689683 2.800636 176 V 1.726327 2.974931 177 V 1.738576 2.376653 178 V 1.776137 3.157022 179 V 1.821345 2.674119 180 V 1.826950 3.242134 181 V 1.837955 2.520501 182 V 1.838972 3.094064 183 V 1.922379 2.980293 184 V 1.938704 2.668329 185 V 1.958488 3.038969 186 V 1.986656 3.115678 187 V 2.017958 3.030738 188 V 2.053409 2.967170 189 V 2.055608 2.868542 190 V 2.110647 2.923231 191 V 2.158293 3.089240 192 V 2.205989 3.647582 193 V 2.219952 3.699651 194 V 2.231632 3.764986 195 V 2.249369 3.786178 196 V 2.250728 3.189569 197 V 2.283621 4.375163 198 V 2.337453 3.839228 199 V 2.363285 3.223935 200 V 2.368711 4.015133 201 V 2.384165 3.273483 202 V 2.390864 4.233626 203 V 2.412251 4.099983 204 V 2.445688 3.387854 205 V 2.473016 4.249018 206 V 2.489420 3.488942 207 V 2.545995 3.870066 208 V 2.621947 4.172797 209 V 2.661467 3.972716 210 V 2.662918 4.042926 211 V 2.687703 4.054152 212 V 2.733817 4.049618 213 V 2.744162 6.190035 214 V 2.747598 4.187940 215 V 2.763177 4.083301 216 V 2.789357 4.189986 217 V 2.798086 4.113665 218 V 2.801177 4.238957 219 V 2.847761 4.450963 220 V 2.916650 6.211258 221 V 2.931858 6.198410 222 V 2.949343 6.055979 223 V 2.973189 4.701096 224 V 2.984035 4.923813 225 V 3.002889 6.190819 226 V 3.040820 5.026792 227 V 3.099850 5.082563 228 V 3.138674 5.357454 229 V 3.143259 5.396787 230 V 3.173793 5.435530 231 V 3.207606 5.109070 232 V 3.216311 5.495727 233 V 3.219284 6.043734 234 V 3.257423 5.457061 235 V 3.282752 5.667502 236 V 3.283930 5.911694 237 V 3.304695 5.330414 238 V 3.312357 5.393522 239 V 3.325166 5.126028 240 V 3.333849 5.797554 241 V 3.378420 5.581582 242 V 3.387646 5.621784 243 V 3.409456 5.058533 244 V 3.417564 5.141158 245 V 3.443608 5.875874 246 V 3.487814 5.222338 247 V 3.502790 6.185660 248 V 3.506304 5.245215 249 V 3.527199 6.340984 250 V 3.535475 6.267626 251 V 3.539847 6.418415 252 V 3.593781 5.796129 253 V 3.611579 5.838499 254 V 3.616734 5.334194 255 V 3.637387 5.402341 256 V 3.641310 6.196200 257 V 3.659238 5.947620 258 V 3.668114 5.398798 259 V 3.686117 5.412522 260 V 3.713328 6.595321 261 V 3.770234 5.497128 262 V 3.777543 6.251047 263 V 3.794843 6.869537 264 V 3.819698 6.068070 265 V 3.827013 5.593549 266 V 3.850745 6.079566 267 V 3.880650 6.144414 268 V 3.922935 5.959711 269 V 3.948818 5.918549 270 V 3.990557 6.674204 271 V 4.061939 6.227341 272 V 4.078369 6.369817 273 V 4.093695 6.222948 274 V 4.118082 6.237332 275 V 4.215209 6.209474 276 V 4.217077 6.322476 277 V 4.245409 6.323132 278 V 4.256066 6.680611 279 V 4.368130 6.700875 280 V 4.386876 6.726431 281 V 4.493186 7.315449 282 V 4.638312 7.327000 283 V 4.671712 7.310925 284 V 4.853432 7.833914 285 V 4.916158 8.070964 286 V 5.154387 11.875274 287 V 5.315981 8.600333 288 V 5.711847 12.023616 289 V 6.083450 12.363050 290 V 6.861375 10.293031 291 V 6.969912 10.415621 292 V 7.051206 10.510686 293 V 7.307997 10.764280 294 V 7.354482 10.917575 295 V 23.739709 60.297357 296 V 24.027474 60.365356 297 V 24.048249 60.372247 298 V 24.178446 60.426449 299 V 24.212411 60.493058 300 V 24.233781 60.526230 301 V 24.269929 60.538544 302 V 24.379541 60.591211 303 V 50.142618 123.699481 Total kinetic energy from orbitals= 3.845547801373D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124632/Gau-7788.EIn" output file "/scratch/webmo-13362/124632/Gau-7788.EOu" message file "/scratch/webmo-13362/124632/Gau-7788.EMs" fchk file "/scratch/webmo-13362/124632/Gau-7788.EFC" mat. el file "/scratch/webmo-13362/124632/Gau-7788.EUF" Writing Wrt12E file "/scratch/webmo-13362/124632/Gau-7788.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 46056 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 8. 2,6-dimethylphenol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.54623 2 C 1 s Val( 2s) 1.07790 -0.19389 3 C 1 s Ryd( 3s) 0.00034 1.54652 4 C 1 s Ryd( 4s) 0.00002 3.93364 5 C 1 s Ryd( 5s) 0.00000 17.47204 6 C 1 px Val( 2p) 1.12394 -0.10262 7 C 1 px Ryd( 3p) 0.00234 0.63787 8 C 1 px Ryd( 4p) 0.00013 2.10613 9 C 1 px Ryd( 5p) 0.00005 2.81391 10 C 1 py Val( 2p) 1.19370 -0.11898 11 C 1 py Ryd( 3p) 0.00301 0.62203 12 C 1 py Ryd( 4p) 0.00005 1.54279 13 C 1 py Ryd( 5p) 0.00002 2.77014 14 C 1 pz Val( 2p) 1.20471 -0.12172 15 C 1 pz Ryd( 3p) 0.00062 0.57672 16 C 1 pz Ryd( 4p) 0.00009 1.11266 17 C 1 pz Ryd( 5p) 0.00001 2.40740 18 C 1 dxy Ryd( 3d) 0.00136 1.72436 19 C 1 dxy Ryd( 4d) 0.00008 3.62697 20 C 1 dxz Ryd( 3d) 0.00028 1.49619 21 C 1 dxz Ryd( 4d) 0.00003 2.92336 22 C 1 dyz Ryd( 3d) 0.00189 1.55001 23 C 1 dyz Ryd( 4d) 0.00004 3.51353 24 C 1 dx2y2 Ryd( 3d) 0.00053 1.73586 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.36958 26 C 1 dz2 Ryd( 3d) 0.00130 1.71159 27 C 1 dz2 Ryd( 4d) 0.00004 3.40377 28 C 2 s Cor( 1s) 1.99999 -10.54720 29 C 2 s Val( 2s) 0.87924 -0.06049 30 C 2 s Ryd( 3s) 0.00055 2.13012 31 C 2 s Ryd( 4s) 0.00011 5.18679 32 C 2 s Ryd( 5s) 0.00001 13.51710 33 C 2 px Val( 2p) 1.06328 -0.03485 34 C 2 px Ryd( 3p) 0.00414 1.19683 35 C 2 px Ryd( 4p) 0.00021 2.50700 36 C 2 px Ryd( 5p) 0.00010 3.07367 37 C 2 py Val( 2p) 1.09684 -0.03545 38 C 2 py Ryd( 3p) 0.00290 1.11652 39 C 2 py Ryd( 4p) 0.00019 2.36636 40 C 2 py Ryd( 5p) 0.00012 2.77079 41 C 2 pz Val( 2p) 1.05406 -0.10920 42 C 2 pz Ryd( 3p) 0.00163 0.68949 43 C 2 pz Ryd( 4p) 0.00014 1.65454 44 C 2 pz Ryd( 5p) 0.00008 1.50795 45 C 2 dxy Ryd( 3d) 0.00094 2.60778 46 C 2 dxy Ryd( 4d) 0.00069 3.69804 47 C 2 dxz Ryd( 3d) 0.00046 1.26030 48 C 2 dxz Ryd( 4d) 0.00016 3.48901 49 C 2 dyz Ryd( 3d) 0.00033 1.26574 50 C 2 dyz Ryd( 4d) 0.00016 3.49422 51 C 2 dx2y2 Ryd( 4d) 0.00053 2.45408 52 C 2 dx2y2 Ryd( 3d) 0.00061 3.76172 53 C 2 dz2 Ryd( 3d) 0.00118 2.22985 54 C 2 dz2 Ryd( 4d) 0.00003 3.69315 55 C 3 s Cor( 1s) 1.99999 -10.59572 56 C 3 s Val( 2s) 0.81334 -0.04575 57 C 3 s Ryd( 3s) 0.00079 2.06879 58 C 3 s Ryd( 4s) 0.00013 12.39650 59 C 3 s Ryd( 5s) 0.00001 3.02754 60 C 3 px Val( 2p) 1.10425 -0.03759 61 C 3 px Ryd( 3p) 0.00323 1.17889 62 C 3 px Ryd( 5p) 0.00024 2.95611 63 C 3 px Ryd( 4p) 0.00040 2.82291 64 C 3 py Val( 2p) 0.75976 0.00930 65 C 3 py Ryd( 3p) 0.00714 1.19138 66 C 3 py Ryd( 4p) 0.00023 1.83729 67 C 3 py Ryd( 5p) 0.00013 2.74435 68 C 3 pz Val( 2p) 0.97825 -0.11101 69 C 3 pz Ryd( 3p) 0.00038 0.76902 70 C 3 pz Ryd( 4p) 0.00029 1.01561 71 C 3 pz Ryd( 5p) 0.00003 2.02322 72 C 3 dxy Ryd( 3d) 0.00100 2.58953 73 C 3 dxy Ryd( 4d) 0.00052 3.78946 74 C 3 dxz Ryd( 3d) 0.00056 1.73959 75 C 3 dxz Ryd( 4d) 0.00009 2.90562 76 C 3 dyz Ryd( 3d) 0.00180 1.81768 77 C 3 dyz Ryd( 4d) 0.00006 2.86367 78 C 3 dx2y2 Ryd( 4d) 0.00075 2.43819 79 C 3 dx2y2 Ryd( 3d) 0.00091 3.85185 80 C 3 dz2 Ryd( 3d) 0.00092 2.43345 81 C 3 dz2 Ryd( 4d) 0.00016 3.43533 82 C 4 s Cor( 1s) 1.99999 -10.54134 83 C 4 s Val( 2s) 0.88129 -0.05367 84 C 4 s Ryd( 3s) 0.00044 2.25814 85 C 4 s Ryd( 4s) 0.00013 7.63211 86 C 4 s Ryd( 5s) 0.00001 8.81491 87 C 4 px Val( 2p) 1.06625 -0.02858 88 C 4 px Ryd( 3p) 0.00435 1.14920 89 C 4 px Ryd( 4p) 0.00024 2.39927 90 C 4 px Ryd( 5p) 0.00011 3.19353 91 C 4 py Val( 2p) 1.09176 -0.02381 92 C 4 py Ryd( 3p) 0.00380 1.13193 93 C 4 py Ryd( 4p) 0.00016 2.24813 94 C 4 py Ryd( 5p) 0.00012 2.85717 95 C 4 pz Val( 2p) 1.02349 -0.09939 96 C 4 pz Ryd( 3p) 0.00161 0.68229 97 C 4 pz Ryd( 4p) 0.00016 1.56483 98 C 4 pz Ryd( 5p) 0.00009 1.62029 99 C 4 dxy Ryd( 3d) 0.00085 2.56057 100 C 4 dxy Ryd( 4d) 0.00070 3.73214 101 C 4 dxz Ryd( 3d) 0.00052 1.31145 102 C 4 dxz Ryd( 4d) 0.00015 3.44654 103 C 4 dyz Ryd( 3d) 0.00034 1.32373 104 C 4 dyz Ryd( 4d) 0.00014 3.45925 105 C 4 dx2y2 Ryd( 4d) 0.00049 2.44455 106 C 4 dx2y2 Ryd( 3d) 0.00060 3.81279 107 C 4 dz2 Ryd( 3d) 0.00112 2.25845 108 C 4 dz2 Ryd( 4d) 0.00003 3.68062 109 C 5 s Cor( 1s) 1.99999 -10.53398 110 C 5 s Val( 2s) 0.93506 -0.07415 111 C 5 s Ryd( 3s) 0.00091 1.60390 112 C 5 s Ryd( 4s) 0.00003 8.40234 113 C 5 s Ryd( 5s) 0.00001 16.16071 114 C 5 px Val( 2p) 1.15282 -0.04209 115 C 5 px Ryd( 3p) 0.00575 1.32851 116 C 5 px Ryd( 4p) 0.00020 0.53833 117 C 5 px Ryd( 5p) 0.00007 3.84321 118 C 5 py Val( 2p) 1.08431 -0.01818 119 C 5 py Ryd( 3p) 0.00367 0.93204 120 C 5 py Ryd( 4p) 0.00037 0.93604 121 C 5 py Ryd( 5p) 0.00011 3.55439 122 C 5 pz Val( 2p) 1.00745 -0.10398 123 C 5 pz Ryd( 3p) 0.00105 0.62104 124 C 5 pz Ryd( 4p) 0.00042 0.27794 125 C 5 pz Ryd( 5p) 0.00002 2.87052 126 C 5 dxy Ryd( 3d) 0.00090 2.31610 127 C 5 dxy Ryd( 4d) 0.00051 3.92702 128 C 5 dxz Ryd( 3d) 0.00036 1.28572 129 C 5 dxz Ryd( 4d) 0.00006 3.18755 130 C 5 dyz Ryd( 3d) 0.00049 1.29550 131 C 5 dyz Ryd( 4d) 0.00008 3.26725 132 C 5 dx2y2 Ryd( 3d) 0.00098 2.27858 133 C 5 dx2y2 Ryd( 4d) 0.00041 3.81803 134 C 5 dz2 Ryd( 3d) 0.00151 1.87209 135 C 5 dz2 Ryd( 4d) 0.00002 3.54245 136 C 6 s Cor( 1s) 1.99999 -10.52992 137 C 6 s Val( 2s) 0.94090 -0.07944 138 C 6 s Ryd( 3s) 0.00095 2.73834 139 C 6 s Ryd( 4s) 0.00002 17.63790 140 C 6 s Ryd( 5s) 0.00000 2.14033 141 C 6 px Val( 2p) 1.06252 -0.01086 142 C 6 px Ryd( 3p) 0.00391 0.84724 143 C 6 px Ryd( 5p) 0.00011 0.75460 144 C 6 px Ryd( 4p) 0.00015 3.39499 145 C 6 py Val( 2p) 1.17749 -0.04846 146 C 6 py Ryd( 3p) 0.00636 1.36167 147 C 6 py Ryd( 4p) 0.00023 0.47429 148 C 6 py Ryd( 5p) 0.00003 3.72474 149 C 6 pz Val( 2p) 1.03088 -0.10401 150 C 6 pz Ryd( 3p) 0.00141 0.62886 151 C 6 pz Ryd( 4p) 0.00029 0.28660 152 C 6 pz Ryd( 5p) 0.00003 2.76210 153 C 6 dxy Ryd( 3d) 0.00087 2.26329 154 C 6 dxy Ryd( 4d) 0.00029 3.81663 155 C 6 dxz Ryd( 3d) 0.00025 1.34281 156 C 6 dxz Ryd( 4d) 0.00013 3.22941 157 C 6 dyz Ryd( 3d) 0.00038 1.37314 158 C 6 dyz Ryd( 4d) 0.00002 3.12771 159 C 6 dx2y2 Ryd( 3d) 0.00068 2.41051 160 C 6 dx2y2 Ryd( 4d) 0.00063 3.83957 161 C 6 dz2 Ryd( 3d) 0.00143 1.92636 162 C 6 dz2 Ryd( 4d) 0.00002 3.49530 163 C 7 s Cor( 1s) 1.99999 -10.53639 164 C 7 s Val( 2s) 0.93352 -0.07594 165 C 7 s Ryd( 3s) 0.00094 1.50740 166 C 7 s Ryd( 4s) 0.00002 10.99001 167 C 7 s Ryd( 5s) 0.00001 10.44742 168 C 7 px Val( 2p) 1.15309 -0.04440 169 C 7 px Ryd( 3p) 0.00574 1.31401 170 C 7 px Ryd( 4p) 0.00020 0.53646 171 C 7 px Ryd( 5p) 0.00007 3.88390 172 C 7 py Val( 2p) 1.08183 -0.02107 173 C 7 py Ryd( 3p) 0.00371 0.94002 174 C 7 py Ryd( 4p) 0.00036 0.83563 175 C 7 py Ryd( 5p) 0.00010 3.54342 176 C 7 pz Val( 2p) 1.01314 -0.10698 177 C 7 pz Ryd( 3p) 0.00116 0.61327 178 C 7 pz Ryd( 4p) 0.00041 0.28049 179 C 7 pz Ryd( 5p) 0.00002 2.86888 180 C 7 dxy Ryd( 3d) 0.00089 2.31991 181 C 7 dxy Ryd( 4d) 0.00051 3.93531 182 C 7 dxz Ryd( 3d) 0.00034 1.28953 183 C 7 dxz Ryd( 4d) 0.00006 3.18239 184 C 7 dyz Ryd( 3d) 0.00049 1.29794 185 C 7 dyz Ryd( 4d) 0.00008 3.25655 186 C 7 dx2y2 Ryd( 3d) 0.00097 2.26488 187 C 7 dx2y2 Ryd( 4d) 0.00039 3.80798 188 C 7 dz2 Ryd( 3d) 0.00153 1.87418 189 C 7 dz2 Ryd( 4d) 0.00003 3.53692 190 H 8 s Val( 1s) 0.79009 0.07951 191 H 8 s Ryd( 2s) 0.00062 0.91922 192 H 8 s Ryd( 3s) 0.00014 2.42496 193 H 8 px Ryd( 2p) 0.00053 2.52485 194 H 8 py Ryd( 2p) 0.00022 2.41593 195 H 8 pz Ryd( 2p) 0.00010 1.86117 196 H 9 s Val( 1s) 0.78691 0.08608 197 H 9 s Ryd( 2s) 0.00103 0.85228 198 H 9 s Ryd( 3s) 0.00011 2.40148 199 H 9 px Ryd( 2p) 0.00006 2.30644 200 H 9 py Ryd( 2p) 0.00073 2.59514 201 H 9 pz Ryd( 2p) 0.00009 1.85214 202 H 10 s Val( 1s) 0.78896 0.08347 203 H 10 s Ryd( 2s) 0.00061 0.91753 204 H 10 s Ryd( 3s) 0.00015 2.43047 205 H 10 px Ryd( 2p) 0.00055 2.53573 206 H 10 py Ryd( 2p) 0.00020 2.41329 207 H 10 pz Ryd( 2p) 0.00009 1.86429 208 C 11 s Cor( 1s) 1.99999 -10.52506 209 C 11 s Val( 2s) 1.07602 -0.17021 210 C 11 s Ryd( 3s) 0.00051 1.29333 211 C 11 s Ryd( 4s) 0.00002 1.90235 212 C 11 s Ryd( 5s) 0.00001 20.16524 213 C 11 px Val( 2p) 1.10758 -0.07805 214 C 11 px Ryd( 3p) 0.00188 0.68162 215 C 11 px Ryd( 4p) 0.00011 1.74608 216 C 11 px Ryd( 5p) 0.00005 2.90549 217 C 11 py Val( 2p) 1.17889 -0.09111 218 C 11 py Ryd( 3p) 0.00243 0.65377 219 C 11 py Ryd( 4p) 0.00006 1.35384 220 C 11 py Ryd( 5p) 0.00002 2.97422 221 C 11 pz Val( 2p) 1.21793 -0.10365 222 C 11 pz Ryd( 3p) 0.00070 0.60330 223 C 11 pz Ryd( 4p) 0.00012 0.86430 224 C 11 pz Ryd( 5p) 0.00002 2.65042 225 C 11 dxy Ryd( 3d) 0.00155 1.78435 226 C 11 dxy Ryd( 4d) 0.00006 3.62904 227 C 11 dxz Ryd( 3d) 0.00021 1.52319 228 C 11 dxz Ryd( 4d) 0.00001 2.93795 229 C 11 dyz Ryd( 3d) 0.00169 1.58111 230 C 11 dyz Ryd( 4d) 0.00004 3.56501 231 C 11 dx2y2 Ryd( 3d) 0.00036 1.74751 232 C 11 dx2y2 Ryd( 4d) 0.00012 3.40402 233 C 11 dz2 Ryd( 3d) 0.00145 1.73995 234 C 11 dz2 Ryd( 4d) 0.00004 3.40400 235 H 12 s Val( 1s) 0.77862 0.07821 236 H 12 s Ryd( 2s) 0.00085 0.53647 237 H 12 s Ryd( 3s) 0.00007 2.39782 238 H 12 px Ryd( 2p) 0.00006 2.02142 239 H 12 py Ryd( 2p) 0.00019 2.20985 240 H 12 pz Ryd( 2p) 0.00030 2.37169 241 H 13 s Val( 1s) 0.77862 0.07821 242 H 13 s Ryd( 2s) 0.00085 0.53647 243 H 13 s Ryd( 3s) 0.00007 2.39782 244 H 13 px Ryd( 2p) 0.00006 2.02142 245 H 13 py Ryd( 2p) 0.00019 2.20985 246 H 13 pz Ryd( 2p) 0.00030 2.37169 247 H 14 s Val( 1s) 0.79273 0.07191 248 H 14 s Ryd( 2s) 0.00066 0.59188 249 H 14 s Ryd( 3s) 0.00006 2.30347 250 H 14 px Ryd( 2p) 0.00032 2.39326 251 H 14 py Ryd( 2p) 0.00018 2.21834 252 H 14 pz Ryd( 2p) 0.00002 1.92293 253 O 15 s Cor( 1s) 2.00000 -19.65309 254 O 15 s Val( 2s) 1.64847 -0.82086 255 O 15 s Ryd( 3s) 0.00017 2.39074 256 O 15 s Ryd( 4s) 0.00001 2.67869 257 O 15 s Ryd( 5s) 0.00000 47.68162 258 O 15 px Val( 2p) 1.65140 -0.36649 259 O 15 px Ryd( 3p) 0.00145 0.81459 260 O 15 px Ryd( 4p) 0.00015 1.17144 261 O 15 px Ryd( 5p) 0.00003 5.52063 262 O 15 py Val( 2p) 1.49682 -0.34728 263 O 15 py Ryd( 3p) 0.00154 0.58462 264 O 15 py Ryd( 4p) 0.00034 1.04256 265 O 15 py Ryd( 5p) 0.00001 5.62177 266 O 15 pz Val( 2p) 1.88763 -0.39687 267 O 15 pz Ryd( 3p) 0.00411 0.48657 268 O 15 pz Ryd( 4p) 0.00003 1.06622 269 O 15 pz Ryd( 5p) 0.00002 5.04963 270 O 15 dxy Ryd( 3d) 0.00246 2.17821 271 O 15 dxy Ryd( 4d) 0.00006 7.12074 272 O 15 dxz Ryd( 3d) 0.00219 1.65052 273 O 15 dxz Ryd( 4d) 0.00001 6.79080 274 O 15 dyz Ryd( 3d) 0.00145 1.85710 275 O 15 dyz Ryd( 4d) 0.00002 6.93039 276 O 15 dx2y2 Ryd( 3d) 0.00529 2.26401 277 O 15 dx2y2 Ryd( 4d) 0.00002 7.08467 278 O 15 dz2 Ryd( 3d) 0.00257 1.99700 279 O 15 dz2 Ryd( 4d) 0.00000 6.94769 280 H 16 s Val( 1s) 0.51419 0.15624 281 H 16 s Ryd( 2s) 0.00051 2.06413 282 H 16 s Ryd( 3s) 0.00010 1.38893 283 H 16 px Ryd( 2p) 0.00049 2.76864 284 H 16 py Ryd( 2p) 0.00037 2.29419 285 H 16 pz Ryd( 2p) 0.00106 1.82144 286 H 17 s Val( 1s) 0.78889 0.04705 287 H 17 s Ryd( 2s) 0.00117 0.52231 288 H 17 s Ryd( 3s) 0.00005 2.38340 289 H 17 px Ryd( 2p) 0.00005 2.01176 290 H 17 py Ryd( 2p) 0.00014 2.17222 291 H 17 pz Ryd( 2p) 0.00034 2.35349 292 H 18 s Val( 1s) 0.77470 0.06467 293 H 18 s Ryd( 2s) 0.00059 0.61080 294 H 18 s Ryd( 3s) 0.00007 2.25526 295 H 18 px Ryd( 2p) 0.00028 2.35372 296 H 18 py Ryd( 2p) 0.00018 2.23164 297 H 18 pz Ryd( 2p) 0.00003 1.90790 298 H 19 s Val( 1s) 0.78889 0.04705 299 H 19 s Ryd( 2s) 0.00117 0.52231 300 H 19 s Ryd( 3s) 0.00005 2.38340 301 H 19 px Ryd( 2p) 0.00005 2.01176 302 H 19 py Ryd( 2p) 0.00014 2.17222 303 H 19 pz Ryd( 2p) 0.00034 2.35349 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom H 16 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.61257 1.99999 4.60026 0.01232 6.61257 C 2 -0.10866 1.99999 4.09341 0.01526 6.10866 C 3 0.32465 1.99999 3.65561 0.01975 5.67535 C 4 -0.07895 1.99999 4.06278 0.01618 6.07895 C 5 -0.19755 1.99999 4.17964 0.01792 6.19755 C 6 -0.22999 1.99999 4.21179 0.01821 6.22999 C 7 -0.19962 1.99999 4.18158 0.01805 6.19962 H 8 0.20831 0.00000 0.79009 0.00160 0.79169 H 9 0.21107 0.00000 0.78691 0.00202 0.78893 H 10 0.20944 0.00000 0.78896 0.00160 0.79056 C 11 -0.59186 1.99999 4.58042 0.01144 6.59186 H 12 0.21990 0.00000 0.77862 0.00148 0.78010 H 13 0.21990 0.00000 0.77862 0.00148 0.78010 H 14 0.20603 0.00000 0.79273 0.00124 0.79397 O 15 -0.70624 2.00000 6.68432 0.02193 8.70624 H 16 0.48328 0.00000 0.51419 0.00253 0.51672 H 17 0.20935 0.00000 0.78889 0.00177 0.79065 H 18 0.22415 0.00000 0.77470 0.00115 0.77585 H 19 0.20935 0.00000 0.78889 0.00177 0.79065 ==================================================================== * Total * 0.00000 17.99994 47.83240 0.16766 66.00000 Natural Population --------------------------------------------------------- Core 17.99994 ( 99.9997% of 18) Valence 47.83240 ( 99.6508% of 48) Natural Minimal Basis 65.83234 ( 99.7460% of 66) Natural Rydberg Basis 0.16766 ( 0.2540% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.52)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.88)2p( 3.21)3p( 0.01) C 3 [core]2s( 0.81)2p( 2.84)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.88)2p( 3.18)3p( 0.01) C 5 [core]2s( 0.94)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.27)3p( 0.01) C 7 [core]2s( 0.93)2p( 3.25)3p( 0.01) H 8 1s( 0.79) H 9 1s( 0.79) H 10 1s( 0.79) C 11 [core]2s( 1.08)2p( 3.50)3p( 0.01)3d( 0.01) H 12 1s( 0.78) H 13 1s( 0.78) H 14 1s( 0.79) O 15 [core]2s( 1.65)2p( 5.04)3p( 0.01)3d( 0.01) H 16 1s( 0.51) H 17 1s( 0.79) H 18 1s( 0.77) H 19 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 62.71213 3.28787 9 20 0 4 3 3 2 2 1.89 62.60800 3.39200 9 19 0 5 3 3 3 2 1.69 63.26710 2.73290 9 20 0 4 2 3 4 2 1.68 63.26710 2.73290 9 20 0 4 2 3 5 2 1.67 63.92172 2.07828 9 21 0 3 1 3 6 2 1.64 64.50962 1.49038 9 22 0 2 0 3 7 2 1.61 64.50962 1.49038 9 22 0 2 0 3 8 2 1.50 64.50962 1.49038 9 22 0 2 0 3 9 2 1.48 64.00205 1.99795 9 21 0 3 0 4 10 2 1.64 64.50962 1.49038 9 22 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99994 (100.000% of 18) Valence Lewis 46.50968 ( 96.895% of 48) ================== ============================= Total Lewis 64.50962 ( 97.742% of 66) ----------------------------------------------------- Valence non-Lewis 1.39060 ( 2.107% of 66) Rydberg non-Lewis 0.09978 ( 0.151% of 66) ================== ============================= Total non-Lewis 1.49038 ( 2.258% of 66) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.98091) LP ( 1) O 15 s( 43.59%)p 1.29( 56.29%)d 0.00( 0.12%) 0.0000 0.6602 0.0003 0.0012 0.0002 -0.5938 -0.0029 0.0010 -0.0027 0.4586 -0.0020 0.0002 0.0011 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0008 0.0126 0.0000 11. (1.89164) LP ( 2) O 15 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0171 -0.0004 -0.0033 0.0000 0.0000 0.0337 -0.0018 -0.0260 0.0011 0.0000 0.0000 0.0000 0.0000 12. (1.98136) BD ( 1) C 1- C 2 ( 49.07%) 0.7005* C 1 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5530 -0.0104 -0.0004 0.0000 -0.7242 0.0026 0.0073 0.0038 -0.4101 0.0113 0.0027 0.0019 0.0000 0.0000 0.0000 0.0000 0.0240 0.0012 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0002 0.0180 0.0005 ( 50.93%) 0.7137* C 2 s( 30.95%)p 2.23( 69.00%)d 0.00( 0.05%) 0.0000 0.5563 -0.0041 0.0026 -0.0004 0.7186 0.0071 0.0032 0.0007 0.4165 -0.0097 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0044 0.0109 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0059 -0.0181 -0.0003 13. (1.98232) BD ( 1) C 1- H 17 ( 60.50%) 0.7778* C 1 s( 22.89%)p 3.36( 77.01%)d 0.00( 0.11%) 0.0000 0.4784 0.0056 0.0001 0.0000 0.0732 -0.0218 0.0022 0.0009 0.5148 0.0028 0.0015 0.0006 0.7066 -0.0004 0.0012 0.0005 -0.0011 0.0013 -0.0021 0.0028 0.0277 0.0004 -0.0079 -0.0008 -0.0146 0.0014 ( 39.50%) 0.6285* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0020 -0.0001 -0.0029 -0.0116 -0.0197 14. (1.98910) BD ( 1) C 1- H 18 ( 61.21%) 0.7823* C 1 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 0.4857 -0.0019 0.0000 0.0000 0.6804 -0.0047 0.0040 0.0012 -0.5477 -0.0214 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0012 0.0025 0.0164 0.0001 ( 38.79%) 0.6228* H 18 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0004 -0.0006 -0.0170 0.0139 0.0000 15. (1.98232) BD ( 1) C 1- H 19 ( 60.50%) 0.7778* C 1 s( 22.89%)p 3.36( 77.01%)d 0.00( 0.11%) 0.0000 0.4784 0.0056 0.0001 0.0000 0.0732 -0.0218 0.0022 0.0009 0.5148 0.0028 0.0015 0.0006 -0.7066 0.0004 -0.0012 -0.0005 -0.0011 0.0013 0.0021 -0.0028 -0.0277 -0.0004 -0.0079 -0.0008 -0.0146 0.0014 ( 39.50%) 0.6285* H 19 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0020 -0.0001 -0.0029 -0.0116 0.0197 16. (1.97230) BD ( 1) C 2- C 3 ( 49.91%) 0.7064* C 2 s( 33.20%)p 2.01( 66.72%)d 0.00( 0.08%) 0.0000 0.5761 0.0064 0.0013 0.0007 -0.6948 0.0100 -0.0078 0.0015 0.4291 0.0126 0.0028 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0126 0.0000 0.0000 0.0000 0.0000 0.0098 0.0058 -0.0207 -0.0031 ( 50.09%) 0.7078* C 3 s( 38.23%)p 1.61( 61.72%)d 0.00( 0.05%) 0.0000 0.6183 0.0052 0.0004 -0.0001 0.7048 -0.0008 0.0068 -0.0057 -0.3466 0.0159 -0.0038 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0118 0.0056 0.0000 0.0000 0.0000 0.0000 0.0096 0.0052 -0.0146 -0.0012 17. (1.64251) BD ( 2) C 2- C 3 ( 53.03%) 0.7282* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0133 -0.0086 -0.0027 0.0000 0.0000 -0.0207 -0.0060 0.0006 0.0009 0.0000 0.0000 0.0000 0.0000 ( 46.97%) 0.6853* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0088 -0.0133 0.0013 0.0000 0.0000 0.0121 -0.0009 -0.0199 -0.0058 0.0000 0.0000 0.0000 0.0000 18. (1.97056) BD ( 1) C 2- C 7 ( 51.42%) 0.7171* C 2 s( 35.70%)p 1.80( 64.23%)d 0.00( 0.07%) 0.0000 0.5974 -0.0038 -0.0035 0.0000 0.0011 0.0214 -0.0024 -0.0024 -0.8011 -0.0090 -0.0039 0.0024 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0132 -0.0201 -0.0030 ( 48.58%) 0.6970* C 7 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0086 -0.0014 -0.0001 0.0398 -0.0324 -0.0036 -0.0011 0.7978 -0.0130 0.0125 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0038 0.0000 0.0000 0.0000 0.0000 -0.0201 -0.0096 -0.0260 0.0010 19. (1.96811) BD ( 1) C 3- C 4 ( 50.42%) 0.7100* C 3 s( 37.43%)p 1.67( 62.53%)d 0.00( 0.05%) 0.0000 0.6118 0.0038 0.0012 0.0004 -0.7090 0.0020 -0.0069 0.0063 -0.3489 0.0262 -0.0054 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0120 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0104 0.0048 -0.0128 0.0007 ( 49.58%) 0.7042* C 4 s( 32.91%)p 2.04( 67.01%)d 0.00( 0.08%) 0.0000 0.5736 0.0046 0.0002 0.0004 0.7090 -0.0082 0.0082 -0.0019 0.4087 0.0146 0.0025 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0115 0.0000 0.0000 0.0000 0.0000 0.0110 0.0063 -0.0204 -0.0019 20. (1.99329) BD ( 1) C 3- O 15 ( 32.79%) 0.5727* C 3 s( 24.09%)p 3.15( 75.78%)d 0.01( 0.13%) 0.0000 0.4905 -0.0174 -0.0032 -0.0007 -0.0035 -0.0131 0.0009 -0.0017 0.8695 0.0383 0.0046 0.0096 0.0000 0.0000 0.0000 0.0000 0.0048 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0215 -0.0227 -0.0009 ( 67.21%) 0.8198* O 15 s( 34.85%)p 1.86( 64.93%)d 0.01( 0.22%) 0.0000 0.5903 0.0047 -0.0009 -0.0005 0.0337 -0.0036 -0.0061 -0.0011 -0.8050 0.0088 -0.0037 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0033 -0.0271 -0.0006 21. (1.97201) BD ( 1) C 4- C 5 ( 51.18%) 0.7154* C 4 s( 35.43%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 0.5952 -0.0041 0.0037 -0.0004 -0.0194 -0.0247 0.0026 0.0030 -0.8024 -0.0083 -0.0038 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0072 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0127 -0.0199 -0.0016 ( 48.82%) 0.6987* C 5 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) 0.0000 0.6014 -0.0075 -0.0007 0.0001 -0.0212 0.0323 0.0038 0.0010 0.7970 -0.0127 0.0129 0.0027 0.0000 0.0000 0.0000 0.0000 0.0091 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0097 -0.0258 0.0008 22. (1.67877) BD ( 2) C 4- C 5 ( 50.59%) 0.7113* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0082 -0.0110 -0.0030 0.0000 0.0000 0.0148 0.0003 -0.0149 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 49.41%) 0.7029* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0160 -0.0135 -0.0028 0.0000 0.0000 0.0127 -0.0002 0.0199 0.0041 0.0000 0.0000 0.0000 0.0000 23. (1.98033) BD ( 1) C 4- C 11 ( 51.68%) 0.7189* C 4 s( 31.50%)p 2.17( 68.45%)d 0.00( 0.04%) 0.0000 0.5613 -0.0016 -0.0038 0.0003 -0.7043 -0.0048 -0.0039 -0.0009 0.4340 -0.0099 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0046 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0051 -0.0168 0.0007 ( 48.32%) 0.6951* C 11 s( 30.22%)p 2.30( 69.65%)d 0.00( 0.12%) 0.0000 0.5496 0.0118 0.0009 0.0000 0.7067 -0.0016 -0.0074 -0.0036 -0.4437 0.0092 0.0045 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0274 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0118 0.0004 0.0178 0.0004 24. (1.97608) BD ( 1) C 5- C 6 ( 50.20%) 0.7085* C 5 s( 36.07%)p 1.77( 63.81%)d 0.00( 0.12%) 0.0000 0.6004 -0.0145 0.0003 -0.0002 0.6681 0.0095 0.0098 0.0031 -0.4355 0.0430 0.0026 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0154 0.0026 -0.0263 0.0019 ( 49.80%) 0.7057* C 6 s( 35.89%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0000 0.5990 -0.0119 -0.0001 0.0000 -0.7014 -0.0361 -0.0039 -0.0016 0.3818 -0.0275 0.0110 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0037 0.0059 -0.0257 0.0021 25. (1.98097) BD ( 1) C 5- H 10 ( 60.59%) 0.7784* C 5 s( 27.58%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0000 0.5248 0.0187 0.0004 0.0001 -0.7424 -0.0132 -0.0007 0.0001 -0.4153 0.0034 -0.0007 0.0005 0.0000 0.0000 0.0000 0.0000 0.0071 0.0085 0.0000 0.0000 0.0000 0.0000 0.0054 0.0052 -0.0136 0.0001 ( 39.41%) 0.6278* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0014 0.0225 0.0114 0.0000 26. (1.97593) BD ( 1) C 6- C 7 ( 49.68%) 0.7048* C 6 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0128 -0.0001 -0.0002 0.7103 0.0359 0.0043 0.0018 0.3644 -0.0280 0.0106 0.0022 0.0000 0.0000 0.0000 0.0000 0.0191 0.0071 0.0000 0.0000 0.0000 0.0000 0.0049 0.0061 -0.0258 0.0021 ( 50.32%) 0.7094* C 7 s( 36.27%)p 1.75( 63.61%)d 0.00( 0.12%) 0.0000 0.6021 -0.0144 0.0008 0.0000 -0.6773 -0.0083 -0.0095 -0.0032 -0.4187 0.0429 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0139 0.0078 0.0000 0.0000 0.0000 0.0000 0.0158 0.0031 -0.0263 0.0019 27. (1.69101) BD ( 2) C 6- C 7 ( 50.67%) 0.7118* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0187 -0.0132 -0.0029 0.0000 0.0000 0.0072 0.0049 0.0164 0.0033 0.0000 0.0000 0.0000 0.0000 ( 49.33%) 0.7024* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0164 -0.0179 -0.0037 0.0000 0.0000 -0.0170 -0.0060 0.0042 -0.0037 0.0000 0.0000 0.0000 0.0000 28. (1.98124) BD ( 1) C 6- H 9 ( 60.67%) 0.7789* C 6 s( 28.01%)p 2.57( 71.96%)d 0.00( 0.03%) 0.0000 0.5289 0.0211 0.0003 0.0002 -0.0106 -0.0002 0.0000 0.0000 -0.8481 0.0113 -0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0094 -0.0120 -0.0001 ( 39.33%) 0.6272* H 9 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0001 -0.0012 0.0003 0.0260 0.0000 29. (1.98103) BD ( 1) C 7- H 8 ( 60.53%) 0.7780* C 7 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 0.5253 0.0194 0.0005 0.0003 0.7333 0.0139 0.0011 0.0000 -0.4306 0.0046 -0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0053 0.0048 -0.0139 0.0003 ( 39.47%) 0.6282* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0013 -0.0218 0.0122 0.0000 30. (1.98001) BD ( 1) C 11- H 12 ( 60.93%) 0.7806* C 11 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 0.4805 -0.0036 -0.0004 -0.0003 -0.0491 0.0150 -0.0021 -0.0002 0.5159 -0.0035 0.0010 0.0007 0.7066 0.0057 0.0026 -0.0007 0.0003 -0.0001 0.0028 -0.0017 0.0260 0.0008 -0.0059 -0.0018 -0.0158 0.0006 ( 39.07%) 0.6250* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0015 -0.0002 0.0003 -0.0143 -0.0185 31. (1.98001) BD ( 1) C 11- H 13 ( 60.93%) 0.7806* C 11 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 0.4805 -0.0036 -0.0004 -0.0003 -0.0491 0.0150 -0.0021 -0.0002 0.5159 -0.0035 0.0010 0.0007 -0.7066 -0.0057 -0.0026 0.0007 0.0003 -0.0001 -0.0028 0.0017 -0.0260 -0.0008 -0.0059 -0.0018 -0.0158 0.0006 ( 39.07%) 0.6250* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0015 -0.0002 0.0003 -0.0143 0.0185 32. (1.98993) BD ( 1) C 11- H 14 ( 60.29%) 0.7764* C 11 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 0.4855 -0.0027 0.0003 0.0005 -0.7027 0.0076 -0.0034 -0.0007 -0.5189 -0.0178 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0035 0.0179 0.0009 ( 39.71%) 0.6302* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0003 -0.0004 0.0187 0.0135 0.0000 33. (1.98795) BD ( 1) O 15- H 16 ( 74.39%) 0.8625* O 15 s( 21.49%)p 3.64( 78.19%)d 0.01( 0.32%) 0.0000 0.4636 -0.0064 -0.0011 0.0002 0.8016 -0.0072 0.0001 0.0031 0.3720 -0.0265 -0.0099 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0055 0.0034 0.0000 0.0000 0.0000 0.0000 0.0481 0.0009 -0.0288 0.0009 ( 25.61%) 0.5060* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0028 -0.0004 -0.0249 -0.0111 0.0000 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01621) BD*( 1) C 1- C 2 ( 50.93%) 0.7137* C 1 s( 30.60%)p 2.26( 69.29%)d 0.00( 0.11%) 0.0000 0.5530 -0.0104 -0.0004 0.0000 -0.7242 0.0026 0.0073 0.0038 -0.4101 0.0113 0.0027 0.0019 0.0000 0.0000 0.0000 0.0000 0.0240 0.0012 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0002 0.0180 0.0005 ( 49.07%) -0.7005* C 2 s( 30.95%)p 2.23( 69.00%)d 0.00( 0.05%) 0.0000 0.5563 -0.0041 0.0026 -0.0004 0.7186 0.0071 0.0032 0.0007 0.4165 -0.0097 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0044 0.0109 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0059 -0.0181 -0.0003 35. (0.01050) BD*( 1) C 1- H 17 ( 39.50%) 0.6285* C 1 s( 22.89%)p 3.36( 77.01%)d 0.00( 0.11%) 0.0000 -0.4784 -0.0056 -0.0001 0.0000 -0.0732 0.0218 -0.0022 -0.0009 -0.5148 -0.0028 -0.0015 -0.0006 -0.7066 0.0004 -0.0012 -0.0005 0.0011 -0.0013 0.0021 -0.0028 -0.0277 -0.0004 0.0079 0.0008 0.0146 -0.0014 ( 60.50%) -0.7778* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0020 0.0001 0.0029 0.0116 0.0197 36. (0.00562) BD*( 1) C 1- H 18 ( 38.79%) 0.6228* C 1 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 -0.4857 0.0019 0.0000 0.0000 -0.6804 0.0047 -0.0040 -0.0012 0.5477 0.0214 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.0041 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0025 -0.0164 -0.0001 ( 61.21%) -0.7823* H 18 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0004 0.0006 0.0170 -0.0139 0.0000 37. (0.01050) BD*( 1) C 1- H 19 ( 39.50%) 0.6285* C 1 s( 22.89%)p 3.36( 77.01%)d 0.00( 0.11%) 0.0000 -0.4784 -0.0056 -0.0001 0.0000 -0.0732 0.0218 -0.0022 -0.0009 -0.5148 -0.0028 -0.0015 -0.0006 0.7066 -0.0004 0.0012 0.0005 0.0011 -0.0013 -0.0021 0.0028 0.0277 0.0004 0.0079 0.0008 0.0146 -0.0014 ( 60.50%) -0.7778* H 19 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0020 0.0001 0.0029 0.0116 -0.0197 38. (0.03412) BD*( 1) C 2- C 3 ( 50.09%) 0.7078* C 2 s( 33.20%)p 2.01( 66.72%)d 0.00( 0.08%) 0.0000 -0.5761 -0.0064 -0.0013 -0.0007 0.6948 -0.0100 0.0078 -0.0015 -0.4291 -0.0126 -0.0028 0.0014 0.0000 0.0000 0.0000 0.0000 0.0091 0.0126 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0058 0.0207 0.0031 ( 49.91%) -0.7064* C 3 s( 38.23%)p 1.61( 61.72%)d 0.00( 0.05%) 0.0000 -0.6183 -0.0052 -0.0004 0.0001 -0.7048 0.0008 -0.0068 0.0057 0.3466 -0.0159 0.0038 0.0017 0.0000 0.0000 0.0000 0.0000 0.0118 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0052 0.0146 0.0012 39. (0.39061) BD*( 2) C 2- C 3 ( 46.97%) 0.6853* C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0133 0.0086 0.0027 0.0000 0.0000 0.0207 0.0060 -0.0006 -0.0009 0.0000 0.0000 0.0000 0.0000 ( 53.03%) -0.7282* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0088 0.0133 -0.0013 0.0000 0.0000 -0.0121 0.0009 0.0199 0.0058 0.0000 0.0000 0.0000 0.0000 40. (0.02147) BD*( 1) C 2- C 7 ( 48.58%) 0.6970* C 2 s( 35.70%)p 1.80( 64.23%)d 0.00( 0.07%) 0.0000 -0.5974 0.0038 0.0035 0.0000 -0.0011 -0.0214 0.0024 0.0024 0.8011 0.0090 0.0039 -0.0024 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0001 0.0000 0.0000 0.0000 0.0000 0.0087 0.0132 0.0201 0.0030 ( 51.42%) -0.7171* C 7 s( 35.92%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 -0.5993 0.0086 0.0014 0.0001 -0.0398 0.0324 0.0036 0.0011 -0.7978 0.0130 -0.0125 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0201 0.0096 0.0260 -0.0010 41. (0.03221) BD*( 1) C 3- C 4 ( 49.58%) 0.7042* C 3 s( 37.43%)p 1.67( 62.53%)d 0.00( 0.05%) 0.0000 0.6118 0.0038 0.0012 0.0004 -0.7090 0.0020 -0.0069 0.0063 -0.3489 0.0262 -0.0054 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0120 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0104 0.0048 -0.0128 0.0007 ( 50.42%) -0.7100* C 4 s( 32.91%)p 2.04( 67.01%)d 0.00( 0.08%) 0.0000 0.5736 0.0046 0.0002 0.0004 0.7090 -0.0082 0.0082 -0.0019 0.4087 0.0146 0.0025 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0095 0.0115 0.0000 0.0000 0.0000 0.0000 0.0110 0.0063 -0.0204 -0.0019 42. (0.02189) BD*( 1) C 3- O 15 ( 67.21%) 0.8198* C 3 s( 24.09%)p 3.15( 75.78%)d 0.01( 0.13%) 0.0000 0.4905 -0.0174 -0.0032 -0.0007 -0.0035 -0.0131 0.0009 -0.0017 0.8695 0.0383 0.0046 0.0096 0.0000 0.0000 0.0000 0.0000 0.0048 0.0070 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0215 -0.0227 -0.0009 ( 32.79%) -0.5727* O 15 s( 34.85%)p 1.86( 64.93%)d 0.01( 0.22%) 0.0000 0.5903 0.0047 -0.0009 -0.0005 0.0337 -0.0036 -0.0061 -0.0011 -0.8050 0.0088 -0.0037 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0033 -0.0271 -0.0006 43. (0.02044) BD*( 1) C 4- C 5 ( 48.82%) 0.6987* C 4 s( 35.43%)p 1.82( 64.50%)d 0.00( 0.07%) 0.0000 -0.5952 0.0041 -0.0037 0.0004 0.0194 0.0247 -0.0026 -0.0030 0.8024 0.0083 0.0038 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0101 0.0127 0.0199 0.0016 ( 51.18%) -0.7154* C 5 s( 36.17%)p 1.76( 63.70%)d 0.00( 0.13%) 0.0000 -0.6014 0.0075 0.0007 -0.0001 0.0212 -0.0323 -0.0038 -0.0010 -0.7970 0.0127 -0.0129 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0091 0.0033 0.0000 0.0000 0.0000 0.0000 0.0198 0.0097 0.0258 -0.0008 44. (0.35365) BD*( 2) C 4- C 5 ( 49.41%) 0.7029* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0082 0.0110 0.0030 0.0000 0.0000 -0.0148 -0.0003 0.0149 0.0066 0.0000 0.0000 0.0000 0.0000 ( 50.59%) -0.7113* C 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0160 0.0135 0.0028 0.0000 0.0000 -0.0127 0.0002 -0.0199 -0.0041 0.0000 0.0000 0.0000 0.0000 45. (0.01546) BD*( 1) C 4- C 11 ( 48.32%) 0.6951* C 4 s( 31.50%)p 2.17( 68.45%)d 0.00( 0.04%) 0.0000 -0.5613 0.0016 0.0038 -0.0003 0.7043 0.0048 0.0039 0.0009 -0.4340 0.0099 -0.0001 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0046 0.0107 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0051 0.0168 -0.0007 ( 51.68%) -0.7189* C 11 s( 30.22%)p 2.30( 69.65%)d 0.00( 0.12%) 0.0000 -0.5496 -0.0118 -0.0009 0.0000 -0.7067 0.0016 0.0074 0.0036 0.4437 -0.0092 -0.0045 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0274 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0004 -0.0178 -0.0004 46. (0.01517) BD*( 1) C 5- C 6 ( 49.80%) 0.7057* C 5 s( 36.07%)p 1.77( 63.81%)d 0.00( 0.12%) 0.0000 -0.6004 0.0145 -0.0003 0.0002 -0.6681 -0.0095 -0.0098 -0.0031 0.4355 -0.0430 -0.0026 0.0010 0.0000 0.0000 0.0000 0.0000 0.0147 0.0080 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.0026 0.0263 -0.0019 ( 50.20%) -0.7085* C 6 s( 35.89%)p 1.78( 63.99%)d 0.00( 0.11%) 0.0000 -0.5990 0.0119 0.0001 0.0000 0.7014 0.0361 0.0039 0.0016 -0.3818 0.0275 -0.0110 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0193 0.0075 0.0000 0.0000 0.0000 0.0000 -0.0037 -0.0059 0.0257 -0.0021 47. (0.01454) BD*( 1) C 5- H 10 ( 39.41%) 0.6278* C 5 s( 27.58%)p 2.63( 72.39%)d 0.00( 0.04%) 0.0000 -0.5248 -0.0187 -0.0004 -0.0001 0.7424 0.0132 0.0007 -0.0001 0.4153 -0.0034 0.0007 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.0085 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0052 0.0136 -0.0001 ( 60.59%) -0.7784* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0014 -0.0225 -0.0114 0.0000 48. (0.01505) BD*( 1) C 6- C 7 ( 50.32%) 0.7094* C 6 s( 35.94%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5993 -0.0128 -0.0001 -0.0002 0.7103 0.0359 0.0043 0.0018 0.3644 -0.0280 0.0106 0.0022 0.0000 0.0000 0.0000 0.0000 0.0191 0.0071 0.0000 0.0000 0.0000 0.0000 0.0049 0.0061 -0.0258 0.0021 ( 49.68%) -0.7048* C 7 s( 36.27%)p 1.75( 63.61%)d 0.00( 0.12%) 0.0000 0.6021 -0.0144 0.0008 0.0000 -0.6773 -0.0083 -0.0095 -0.0032 -0.4187 0.0429 0.0030 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0139 0.0078 0.0000 0.0000 0.0000 0.0000 0.0158 0.0031 -0.0263 0.0019 49. (0.35485) BD*( 2) C 6- C 7 ( 49.33%) 0.7024* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0187 0.0132 0.0029 0.0000 0.0000 -0.0072 -0.0049 -0.0164 -0.0033 0.0000 0.0000 0.0000 0.0000 ( 50.67%) -0.7118* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 -0.0164 0.0179 0.0037 0.0000 0.0000 0.0170 0.0060 -0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 50. (0.01353) BD*( 1) C 6- H 9 ( 39.33%) 0.6272* C 6 s( 28.01%)p 2.57( 71.96%)d 0.00( 0.03%) 0.0000 -0.5289 -0.0211 -0.0003 -0.0002 0.0106 0.0002 0.0000 0.0000 0.8481 -0.0113 0.0004 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0091 0.0094 0.0120 0.0001 ( 60.67%) -0.7789* H 9 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0001 0.0012 -0.0003 -0.0260 0.0000 51. (0.01448) BD*( 1) C 7- H 8 ( 39.47%) 0.6282* C 7 s( 27.63%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 -0.5253 -0.0194 -0.0005 -0.0003 -0.7333 -0.0139 -0.0011 0.0000 0.4306 -0.0046 0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0072 0.0087 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0048 0.0139 -0.0003 ( 60.53%) -0.7780* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0013 0.0218 -0.0122 0.0000 52. (0.00909) BD*( 1) C 11- H 12 ( 39.07%) 0.6250* C 11 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 -0.4805 0.0036 0.0004 0.0003 0.0491 -0.0150 0.0021 0.0002 -0.5159 0.0035 -0.0010 -0.0007 -0.7066 -0.0057 -0.0026 0.0007 -0.0003 0.0001 -0.0028 0.0017 -0.0260 -0.0008 0.0059 0.0018 0.0158 -0.0006 ( 60.93%) -0.7806* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0015 0.0002 -0.0003 0.0143 0.0185 53. (0.00909) BD*( 1) C 11- H 13 ( 39.07%) 0.6250* C 11 s( 23.09%)p 3.33( 76.81%)d 0.00( 0.10%) 0.0000 -0.4805 0.0036 0.0004 0.0003 0.0491 -0.0150 0.0021 0.0002 -0.5159 0.0035 -0.0010 -0.0007 0.7066 0.0057 0.0026 -0.0007 -0.0003 0.0001 0.0028 -0.0017 0.0260 0.0008 0.0059 0.0018 0.0158 -0.0006 ( 60.93%) -0.7806* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0015 0.0002 -0.0003 0.0143 -0.0185 54. (0.00477) BD*( 1) C 11- H 14 ( 39.71%) 0.6302* C 11 s( 23.57%)p 3.24( 76.34%)d 0.00( 0.09%) 0.0000 -0.4855 0.0027 -0.0003 -0.0005 0.7027 -0.0076 0.0034 0.0007 0.5189 0.0178 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0035 -0.0179 -0.0009 ( 60.29%) -0.7764* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0003 0.0004 -0.0187 -0.0135 0.0000 55. (0.00736) BD*( 1) O 15- H 16 ( 25.61%) 0.5060* O 15 s( 21.49%)p 3.64( 78.19%)d 0.01( 0.32%) 0.0000 -0.4636 0.0064 0.0011 -0.0002 -0.8016 0.0072 -0.0001 -0.0031 -0.3720 0.0265 0.0099 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0055 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0481 -0.0009 0.0288 -0.0009 ( 74.39%) -0.8625* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0028 0.0004 0.0249 0.0111 0.0000 56. (0.00330) RY ( 1) C 1 s( 0.04%)p99.99( 97.53%)d58.67( 2.43%) 0.0000 -0.0104 -0.0084 0.0134 0.0076 0.0120 -0.5369 0.0175 -0.0073 -0.0198 0.8273 -0.0399 0.0133 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0997 0.0000 0.0000 0.0000 0.0000 -0.0495 -0.0844 0.0208 0.0246 57. (0.00096) RY ( 2) C 1 s( 0.00%)p 1.00( 69.89%)d 0.43( 30.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.7876 0.2764 -0.0462 0.0000 0.0000 0.4610 0.0280 0.2214 0.1970 0.0000 0.0000 0.0000 0.0000 58. (0.00052) RY ( 3) C 1 s( 23.64%)p 2.49( 58.94%)d 0.74( 17.42%) 0.0000 -0.0138 0.4857 0.0070 0.0158 -0.0197 -0.6449 -0.0821 -0.0380 -0.0183 -0.3778 0.1437 0.0343 0.0000 0.0000 0.0000 0.0000 0.0693 -0.1320 0.0000 0.0000 0.0000 0.0000 -0.2999 0.2482 0.0107 -0.0167 59. (0.00029) RY ( 4) C 1 s( 3.71%)p 7.41( 27.47%)d18.55( 68.82%) 0.0000 -0.0014 0.1853 -0.0497 0.0169 0.0224 0.1623 0.2812 -0.2372 0.0166 0.1567 0.2510 -0.1573 0.0000 0.0000 0.0000 0.0000 0.5203 -0.2253 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0201 0.5240 0.3026 60. (0.00015) RY ( 5) C 1 s( 5.68%)p 4.70( 26.68%)d11.92( 67.64%) 0.0000 -0.0065 0.0942 0.2185 -0.0095 0.0049 -0.2936 0.2186 -0.3069 -0.0018 -0.1903 0.0245 -0.0425 0.0000 0.0000 0.0000 0.0000 0.0964 0.0865 0.0000 0.0000 0.0000 0.0000 0.6950 -0.3680 -0.1622 -0.1223 61. (0.00009) RY ( 6) C 1 s( 0.00%)p 1.00( 25.43%)d 2.93( 74.57%) 62. (0.00009) RY ( 7) C 1 s( 16.36%)p 0.34( 5.52%)d 4.78( 78.12%) 63. (0.00006) RY ( 8) C 1 s( 0.00%)p 1.00( 10.46%)d 8.56( 89.54%) 64. (0.00003) RY ( 9) C 1 s( 49.44%)p 0.56( 27.54%)d 0.47( 23.02%) 65. (0.00001) RY (10) C 1 s( 0.00%)p 1.00( 92.16%)d 0.09( 7.84%) 66. (0.00001) RY (11) C 1 s( 39.13%)p 0.97( 37.83%)d 0.59( 23.04%) 67. (0.00001) RY (12) C 1 s( 25.89%)p 1.05( 27.26%)d 1.81( 46.85%) 68. (0.00000) RY (13) C 1 s( 34.71%)p 0.69( 23.96%)d 1.19( 41.33%) 69. (0.00000) RY (14) C 1 s( 8.92%)p 5.92( 52.83%)d 4.28( 38.24%) 70. (0.00000) RY (15) C 1 s( 27.44%)p 2.24( 61.60%)d 0.40( 10.96%) 71. (0.00000) RY (16) C 1 s( 26.46%)p 1.00( 26.58%)d 1.77( 46.96%) 72. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 54.78%)d 0.83( 45.22%) 73. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 19.14%)d 4.22( 80.86%) 74. (0.00000) RY (19) C 1 s( 19.91%)p 3.38( 67.25%)d 0.64( 12.83%) 75. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 76. (0.00000) RY (21) C 1 s( 16.49%)p 2.78( 45.88%)d 2.28( 37.63%) 77. (0.00000) RY (22) C 1 s( 2.21%)p 6.02( 13.32%)d38.16( 84.47%) 78. (0.00492) RY ( 1) C 2 s( 0.57%)p99.99( 81.79%)d30.72( 17.63%) 0.0000 -0.0130 0.0697 0.0237 0.0124 0.0120 0.7798 -0.0558 0.0088 0.0055 0.4490 0.0648 0.0262 0.0000 0.0000 0.0000 0.0000 0.2705 -0.2576 0.0000 0.0000 0.0000 0.0000 0.1118 -0.0887 0.1236 -0.0339 79. (0.00258) RY ( 2) C 2 s( 0.60%)p99.99( 85.32%)d23.53( 14.08%) 0.0000 -0.0125 0.0640 -0.0394 0.0131 -0.0104 0.4765 -0.0168 -0.0203 0.0086 -0.7832 0.0575 0.0925 0.0000 0.0000 0.0000 0.0000 -0.0380 -0.0978 0.0000 0.0000 0.0000 0.0000 -0.2006 0.2979 0.0219 -0.0189 80. (0.00165) RY ( 3) C 2 s( 0.00%)p 1.00( 93.58%)d 0.07( 6.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.9549 -0.0085 -0.1539 0.0000 0.0000 0.0089 0.2514 -0.0013 0.0304 0.0000 0.0000 0.0000 0.0000 81. (0.00089) RY ( 4) C 2 s( 36.32%)p 0.43( 15.73%)d 1.32( 47.94%) 0.0000 0.0035 0.5982 0.0728 -0.0114 0.0051 0.1804 0.2010 0.0992 -0.0036 0.1493 -0.1479 -0.1742 0.0000 0.0000 0.0000 0.0000 -0.5850 0.2644 0.0000 0.0000 0.0000 0.0000 -0.2084 -0.0549 0.1322 -0.0579 82. (0.00058) RY ( 5) C 2 s( 0.00%)p 1.00( 1.85%)d53.01( 98.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0224 0.1212 -0.0566 0.0000 0.0000 -0.4888 -0.1536 0.6934 0.4881 0.0000 0.0000 0.0000 0.0000 83. (0.00042) RY ( 6) C 2 s( 3.52%)p11.28( 39.65%)d16.17( 56.83%) 0.0000 -0.0057 -0.1213 0.1428 -0.0029 0.0062 -0.0479 -0.0434 0.0924 -0.0094 0.2753 0.4867 -0.2664 0.0000 0.0000 0.0000 0.0000 -0.1296 -0.2107 0.0000 0.0000 0.0000 0.0000 -0.4732 0.4580 -0.2601 0.0764 84. (0.00026) RY ( 7) C 2 s( 45.92%)p 0.65( 29.63%)d 0.53( 24.45%) 0.0000 0.0071 0.6250 -0.2613 -0.0142 0.0075 -0.2575 -0.3587 0.2390 -0.0047 -0.0493 -0.0173 -0.2034 0.0000 0.0000 0.0000 0.0000 0.3790 -0.2501 0.0000 0.0000 0.0000 0.0000 0.0421 0.1623 0.0916 -0.0435 85. (0.00020) RY ( 8) C 2 s( 0.00%)p 1.00( 23.12%)d 3.32( 76.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 -0.0404 -0.3080 0.3669 0.0000 0.0000 0.6159 0.3343 0.5151 0.1113 0.0000 0.0000 0.0000 0.0000 86. (0.00011) RY ( 9) C 2 s( 10.52%)p 6.34( 66.73%)d 2.16( 22.74%) 0.0000 -0.0023 -0.0675 0.3164 -0.0239 0.0063 -0.0134 -0.6123 -0.3497 0.0066 -0.0051 -0.4023 -0.0898 0.0000 0.0000 0.0000 0.0000 -0.1525 -0.2488 0.0000 0.0000 0.0000 0.0000 -0.3172 -0.2035 0.0148 -0.0038 87. (0.00009) RY (10) C 2 s( 6.35%)p10.68( 67.80%)d 4.07( 25.86%) 88. (0.00008) RY (11) C 2 s( 26.87%)p 0.88( 23.62%)d 1.84( 49.51%) 89. (0.00007) RY (12) C 2 s( 0.00%)p 1.00( 11.08%)d 8.02( 88.92%) 90. (0.00004) RY (13) C 2 s( 10.22%)p 5.75( 58.74%)d 3.04( 31.05%) 91. (0.00003) RY (14) C 2 s( 56.39%)p 0.11( 6.46%)d 0.66( 37.15%) 92. (0.00002) RY (15) C 2 s( 10.70%)p 2.14( 22.91%)d 6.20( 66.39%) 93. (0.00001) RY (16) C 2 s( 48.85%)p 0.52( 25.28%)d 0.53( 25.87%) 94. (0.00000) RY (17) C 2 s( 0.00%)p 1.00( 55.58%)d 0.80( 44.42%) 95. (0.00000) RY (18) C 2 s( 6.64%)p 4.56( 30.29%)d 9.50( 63.07%) 96. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 39.09%)d 1.56( 60.91%) 97. (0.00000) RY (20) C 2 s( 0.00%)p 1.00( 75.74%)d 0.32( 24.26%) 98. (0.00000) RY (21) C 2 s( 29.55%)p 1.49( 43.96%)d 0.90( 26.49%) 99. (0.00000) RY (22) C 2 s( 7.15%)p 0.30( 2.13%)d12.69( 90.72%) 100. (0.00642) RY ( 1) C 3 s( 4.25%)p21.52( 91.58%)d 0.98( 4.17%) 0.0000 0.0412 0.1931 -0.0595 0.0054 -0.0064 0.4537 -0.0111 0.0011 0.0214 -0.8392 -0.0326 0.0625 0.0000 0.0000 0.0000 0.0000 -0.1028 -0.0929 0.0000 0.0000 0.0000 0.0000 -0.0428 -0.1376 0.0200 0.0363 101. (0.00271) RY ( 2) C 3 s( 0.38%)p99.99( 85.48%)d36.83( 14.14%) 0.0000 -0.0116 0.0598 -0.0098 -0.0061 0.0085 0.8049 -0.0684 0.0316 0.0119 0.4356 -0.1023 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0368 -0.2657 0.0000 0.0000 0.0000 0.0000 0.0335 0.2549 0.0553 0.0167 102. (0.00186) RY ( 3) C 3 s( 0.00%)p 1.00( 4.74%)d20.09( 95.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0150 -0.1004 -0.1839 -0.0572 0.0000 0.0000 0.0943 0.1294 0.9627 0.0132 0.0000 0.0000 0.0000 0.0000 103. (0.00124) RY ( 4) C 3 s( 11.84%)p 0.99( 11.69%)d 6.46( 76.47%) 0.0000 0.0107 0.3398 0.0224 -0.0483 -0.0133 -0.1134 0.2186 0.0032 0.0162 0.0200 -0.2347 0.0175 0.0000 0.0000 0.0000 0.0000 -0.5715 0.2148 0.0000 0.0000 0.0000 0.0000 -0.2092 0.4663 0.2964 0.2070 104. (0.00065) RY ( 5) C 3 s( 0.00%)p 1.00( 1.45%)d68.03( 98.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.1052 0.0339 0.0463 0.0000 0.0000 0.9807 -0.1429 -0.0566 0.0088 0.0000 0.0000 0.0000 0.0000 105. (0.00056) RY ( 6) C 3 s( 26.03%)p 0.29( 7.45%)d 2.56( 66.52%) 0.0000 0.0054 0.4214 0.2875 0.0070 0.0049 -0.0586 -0.1204 -0.1436 0.0153 0.0599 -0.0364 0.1755 0.0000 0.0000 0.0000 0.0000 0.2280 0.0277 0.0000 0.0000 0.0000 0.0000 0.5430 -0.2016 0.4078 0.3326 106. (0.00054) RY ( 7) C 3 s( 0.33%)p99.99( 46.11%)d99.99( 53.56%) 0.0000 -0.0074 0.0370 0.0370 0.0223 -0.0007 -0.0598 0.1847 0.6417 0.0021 0.0926 0.0389 0.0394 0.0000 0.0000 0.0000 0.0000 -0.4595 -0.3358 0.0000 0.0000 0.0000 0.0000 0.3396 -0.2911 -0.0956 -0.0497 107. (0.00040) RY ( 8) C 3 s( 1.04%)p37.90( 39.37%)d57.37( 59.59%) 0.0000 0.0144 0.0682 -0.0665 -0.0333 0.0156 -0.2112 -0.2123 0.5351 0.0029 -0.1063 -0.0384 0.0680 0.0000 0.0000 0.0000 0.0000 0.4290 -0.3453 0.0000 0.0000 0.0000 0.0000 -0.3476 0.2500 0.2737 0.1855 108. (0.00029) RY ( 9) C 3 s( 0.00%)p 1.00( 89.02%)d 0.12( 10.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0100 0.8939 0.0401 0.2991 0.0000 0.0000 -0.0921 0.0649 0.1227 -0.2865 0.0000 0.0000 0.0000 0.0000 109. (0.00022) RY (10) C 3 s( 30.04%)p 0.92( 27.61%)d 1.41( 42.35%) 0.0000 0.0093 -0.3369 0.4314 -0.0268 -0.0028 0.1456 0.1761 -0.0406 -0.0179 0.0590 0.4591 0.0875 0.0000 0.0000 0.0000 0.0000 -0.1385 -0.0240 0.0000 0.0000 0.0000 0.0000 -0.3836 -0.2644 0.3376 0.2695 110. (0.00008) RY (11) C 3 s( 37.71%)p 1.32( 49.64%)d 0.34( 12.65%) 111. (0.00007) RY (12) C 3 s( 6.43%)p 9.15( 58.80%)d 5.41( 34.77%) 112. (0.00005) RY (13) C 3 s( 0.00%)p 1.00( 1.55%)d63.64( 98.45%) 113. (0.00003) RY (14) C 3 s( 18.14%)p 3.17( 57.43%)d 1.35( 24.43%) 114. (0.00001) RY (15) C 3 s( 0.00%)p 1.00( 25.44%)d 2.93( 74.56%) 115. (0.00000) RY (16) C 3 s( 29.66%)p 1.19( 35.35%)d 1.18( 35.00%) 116. (0.00000) RY (17) C 3 s( 26.59%)p 0.88( 23.49%)d 1.88( 49.92%) 117. (0.00000) RY (18) C 3 s( 13.92%)p 3.65( 50.87%)d 2.53( 35.21%) 118. (0.00000) RY (19) C 3 s( 79.70%)p 0.07( 5.69%)d 0.18( 14.61%) 119. (0.00000) RY (20) C 3 s( 0.00%)p 1.00( 90.73%)d 0.10( 9.27%) 120. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 87.14%)d 0.15( 12.86%) 121. (0.00000) RY (22) C 3 s( 14.19%)p 0.66( 9.41%)d 5.38( 76.39%) 122. (0.00554) RY ( 1) C 4 s( 0.83%)p99.99( 85.29%)d16.79( 13.88%) 0.0000 -0.0113 0.0775 -0.0440 0.0139 -0.0147 -0.6935 0.0646 0.0020 0.0065 0.6047 0.0417 0.0107 0.0000 0.0000 0.0000 0.0000 -0.2195 0.2383 0.0000 0.0000 0.0000 0.0000 0.0905 -0.1053 0.1139 -0.0401 123. (0.00285) RY ( 2) C 4 s( 1.32%)p67.57( 89.42%)d 7.00( 9.26%) 0.0000 -0.0139 -0.0074 0.1138 0.0059 0.0097 -0.6084 0.0240 0.0040 0.0133 -0.7182 0.0366 0.0778 0.0000 0.0000 0.0000 0.0000 -0.0385 0.1436 0.0000 0.0000 0.0000 0.0000 -0.0967 0.2428 0.0393 -0.0252 124. (0.00163) RY ( 3) C 4 s( 0.00%)p 1.00( 94.78%)d 0.06( 5.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.9576 0.0023 -0.1751 0.0000 0.0000 -0.0434 -0.2043 0.0786 0.0493 0.0000 0.0000 0.0000 0.0000 125. (0.00080) RY ( 4) C 4 s( 30.21%)p 0.46( 13.94%)d 1.85( 55.86%) 0.0000 0.0004 0.5490 -0.0252 -0.0093 -0.0015 -0.2206 -0.2461 -0.0481 -0.0020 0.0763 -0.0998 -0.1097 0.0000 0.0000 0.0000 0.0000 0.6291 -0.3264 0.0000 0.0000 0.0000 0.0000 -0.2167 -0.0337 0.0761 -0.0489 126. (0.00051) RY ( 5) C 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0330 0.0410 0.0289 0.0000 0.0000 0.4429 0.1284 0.7153 0.5215 0.0000 0.0000 0.0000 0.0000 127. (0.00042) RY ( 6) C 4 s( 2.89%)p11.89( 34.38%)d21.69( 62.73%) 0.0000 0.0054 0.1593 0.0592 -0.0011 0.0078 -0.0314 -0.0630 0.1559 0.0102 -0.2198 -0.4163 0.3045 0.0000 0.0000 0.0000 0.0000 -0.1863 -0.2003 0.0000 0.0000 0.0000 0.0000 0.3788 -0.5900 0.2324 -0.0831 128. (0.00023) RY ( 7) C 4 s( 50.74%)p 0.66( 33.60%)d 0.31( 15.66%) 0.0000 0.0042 0.6512 0.2886 0.0067 -0.0084 0.2129 0.4436 -0.1896 -0.0024 -0.0640 -0.0700 -0.2211 0.0000 0.0000 0.0000 0.0000 -0.2328 0.3069 0.0000 0.0000 0.0000 0.0000 -0.0523 0.0175 0.0494 -0.0523 129. (0.00021) RY ( 8) C 4 s( 0.00%)p 1.00( 31.85%)d 2.14( 68.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0834 0.3790 -0.4097 0.0000 0.0000 0.5783 0.4583 -0.3465 -0.1302 0.0000 0.0000 0.0000 0.0000 130. (0.00017) RY ( 9) C 4 s( 7.99%)p 6.48( 51.79%)d 5.03( 40.22%) 0.0000 -0.0063 0.2131 -0.1179 -0.1434 -0.0128 0.0276 0.3354 0.4404 -0.0110 0.0124 0.2751 0.3668 0.0000 0.0000 0.0000 0.0000 0.3451 0.1287 0.0000 0.0000 0.0000 0.0000 0.4465 0.1658 -0.1892 0.0629 131. (0.00010) RY (10) C 4 s( 5.70%)p11.20( 63.85%)d 5.34( 30.45%) 0.0000 0.0081 0.0197 0.2359 0.0297 -0.0021 0.0169 -0.1874 -0.5681 -0.0097 -0.0304 0.5247 0.0633 0.0000 0.0000 0.0000 0.0000 0.0487 -0.1275 0.0000 0.0000 0.0000 0.0000 0.4849 0.0043 0.2013 -0.1007 132. (0.00009) RY (11) C 4 s( 0.00%)p 1.00( 8.21%)d11.18( 91.79%) 133. (0.00008) RY (12) C 4 s( 9.15%)p 7.67( 70.16%)d 2.26( 20.69%) 134. (0.00004) RY (13) C 4 s( 9.98%)p 2.14( 21.33%)d 6.88( 68.69%) 135. (0.00003) RY (14) C 4 s( 45.45%)p 0.63( 28.86%)d 0.57( 25.69%) 136. (0.00002) RY (15) C 4 s( 46.64%)p 0.06( 2.93%)d 1.08( 50.43%) 137. (0.00001) RY (16) C 4 s( 10.15%)p 6.04( 61.32%)d 2.81( 28.52%) 138. (0.00001) RY (17) C 4 s( 5.50%)p 7.19( 39.53%)d10.00( 54.97%) 139. (0.00000) RY (18) C 4 s( 0.00%)p 1.00( 48.74%)d 1.05( 51.26%) 140. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 17.99%)d 4.56( 82.01%) 141. (0.00000) RY (20) C 4 s( 70.96%)p 0.02( 1.23%)d 0.39( 27.81%) 142. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 98.12%)d 0.02( 1.88%) 143. (0.00000) RY (22) C 4 s( 2.63%)p 0.93( 2.43%)d36.12( 94.94%) 144. (0.00587) RY ( 1) C 5 s( 0.78%)p99.99( 86.59%)d16.14( 12.63%) 0.0000 0.0220 0.0832 0.0168 -0.0116 0.0240 -0.8787 0.0008 -0.0289 0.0181 -0.2947 -0.0702 -0.0138 0.0000 0.0000 0.0000 0.0000 -0.1894 0.2392 0.0000 0.0000 0.0000 0.0000 -0.0916 0.1477 -0.0479 0.0260 145. (0.00171) RY ( 2) C 5 s( 0.73%)p99.99( 90.06%)d12.59( 9.20%) 0.0000 -0.0086 0.0780 -0.0220 0.0259 -0.0156 -0.3209 -0.1128 0.0812 0.0354 0.8453 0.2335 -0.0883 0.0000 0.0000 0.0000 0.0000 -0.0270 0.1052 0.0000 0.0000 0.0000 0.0000 0.1591 -0.2126 0.0912 -0.0376 146. (0.00092) RY ( 3) C 5 s( 0.00%)p 1.00( 78.52%)d 0.27( 21.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.8064 -0.3558 0.0913 0.0000 0.0000 -0.2417 0.1296 -0.3658 -0.0765 0.0000 0.0000 0.0000 0.0000 147. (0.00058) RY ( 4) C 5 s( 0.00%)p 1.00( 15.30%)d 5.53( 84.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0151 0.3541 0.1378 0.0920 0.0000 0.0000 -0.3376 -0.2705 0.7172 0.3815 0.0000 0.0000 0.0000 0.0000 148. (0.00047) RY ( 5) C 5 s( 16.11%)p 0.94( 15.19%)d 4.26( 68.69%) 0.0000 -0.0104 0.3975 0.0142 -0.0530 -0.0074 0.2397 0.2058 -0.0581 0.0024 0.1965 -0.0824 -0.0569 0.0000 0.0000 0.0000 0.0000 -0.6827 0.1298 0.0000 0.0000 0.0000 0.0000 -0.4117 0.1575 -0.0939 0.0303 149. (0.00029) RY ( 6) C 5 s( 28.05%)p 1.30( 36.49%)d 1.26( 35.45%) 0.0000 0.0131 0.4876 -0.2034 0.0352 0.0178 0.0524 -0.1526 -0.3199 -0.0033 -0.1946 0.0373 0.4438 0.0000 0.0000 0.0000 0.0000 -0.0680 0.1689 0.0000 0.0000 0.0000 0.0000 0.2306 -0.4698 0.1981 -0.0911 150. (0.00021) RY ( 7) C 5 s( 25.67%)p 1.12( 28.87%)d 1.77( 45.46%) 0.0000 0.0077 0.4996 0.0829 -0.0121 0.0249 -0.0074 -0.3834 -0.0424 -0.0149 -0.0506 0.1738 -0.3260 0.0000 0.0000 0.0000 0.0000 0.4461 -0.0963 0.0000 0.0000 0.0000 0.0000 -0.4832 0.0677 0.0787 -0.0444 151. (0.00014) RY ( 8) C 5 s( 2.82%)p18.77( 52.97%)d15.66( 44.21%) 0.0000 0.0234 0.1089 0.0678 0.1059 0.0065 -0.0226 0.0376 0.1658 0.0152 0.1844 -0.6433 0.2285 0.0000 0.0000 0.0000 0.0000 0.1633 0.0170 0.0000 0.0000 0.0000 0.0000 -0.0329 0.2865 0.5366 -0.2097 152. (0.00006) RY ( 9) C 5 s( 7.76%)p 5.24( 40.63%)d 6.65( 51.61%) 153. (0.00006) RY (10) C 5 s( 0.00%)p 1.00( 14.67%)d 5.82( 85.33%) 154. (0.00003) RY (11) C 5 s( 19.05%)p 2.91( 55.47%)d 1.34( 25.48%) 155. (0.00001) RY (12) C 5 s( 68.16%)p 0.38( 25.85%)d 0.09( 5.99%) 156. (0.00001) RY (13) C 5 s( 0.00%)p 1.00( 58.75%)d 0.70( 41.25%) 157. (0.00001) RY (14) C 5 s( 20.20%)p 3.70( 74.75%)d 0.25( 5.05%) 158. (0.00000) RY (15) C 5 s( 14.86%)p 1.29( 19.19%)d 4.44( 65.95%) 159. (0.00000) RY (16) C 5 s( 57.31%)p 0.25( 14.45%)d 0.49( 28.24%) 160. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 37.70%)d 1.65( 62.30%) 161. (0.00000) RY (18) C 5 s( 15.22%)p 2.50( 37.97%)d 3.08( 46.81%) 162. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 26.85%)d 2.72( 73.15%) 163. (0.00000) RY (20) C 5 s( 1.65%)p 5.19( 8.55%)d54.48( 89.80%) 164. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 68.27%)d 0.46( 31.73%) 165. (0.00000) RY (22) C 5 s( 21.82%)p 0.60( 13.05%)d 2.99( 65.13%) 166. (0.00602) RY ( 1) C 6 s( 0.28%)p99.99( 86.18%)d47.93( 13.53%) 0.0000 0.0243 0.0421 -0.0214 0.0022 0.0006 0.0032 -0.0051 -0.0014 0.0299 0.9264 -0.0265 -0.0438 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0077 0.0000 0.0000 0.0000 0.0000 0.2315 -0.2782 -0.0582 0.0288 167. (0.00165) RY ( 2) C 6 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.85%) 0.0000 -0.0001 0.0017 -0.0013 0.0047 0.0476 -0.9539 0.1651 -0.2277 -0.0004 0.0068 0.0066 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0096 0.0915 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0073 0.0007 -0.0004 168. (0.00113) RY ( 3) C 6 s( 0.00%)p 1.00( 85.31%)d 0.17( 14.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.8771 0.2484 -0.1481 0.0000 0.0000 0.0546 0.0401 0.3687 -0.0800 0.0000 0.0000 0.0000 0.0000 169. (0.00045) RY ( 4) C 6 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0440 -0.0026 0.0061 0.0000 0.0000 0.8115 0.5780 -0.0708 0.0152 0.0000 0.0000 0.0000 0.0000 170. (0.00027) RY ( 5) C 6 s( 5.54%)p 3.06( 16.97%)d13.99( 77.49%) 0.0000 -0.0035 0.2331 0.0050 -0.0315 -0.0005 -0.0220 -0.1752 -0.3518 -0.0001 -0.1013 0.0492 -0.0461 0.0000 0.0000 0.0000 0.0000 0.3981 -0.7206 0.0000 0.0000 0.0000 0.0000 0.3029 -0.0641 -0.0328 0.0126 171. (0.00026) RY ( 6) C 6 s( 21.30%)p 0.58( 12.36%)d 3.12( 66.34%) 0.0000 -0.0092 0.4560 -0.0080 -0.0702 0.0001 0.0080 0.0937 0.1490 -0.0033 -0.2351 0.1620 -0.1051 0.0000 0.0000 0.0000 0.0000 -0.1847 0.3169 0.0000 0.0000 0.0000 0.0000 0.7182 -0.0892 -0.0679 0.0230 172. (0.00012) RY ( 7) C 6 s( 32.32%)p 0.16( 5.13%)d 1.94( 62.55%) 0.0000 -0.0144 0.5431 -0.1606 0.0470 -0.0001 0.0102 0.0195 -0.0002 0.0124 0.1295 -0.0591 -0.1744 0.0000 0.0000 0.0000 0.0000 0.0022 0.0120 0.0000 0.0000 0.0000 0.0000 -0.3244 0.4252 -0.5306 0.2405 173. (0.00005) RY ( 8) C 6 s( 32.52%)p 0.32( 10.42%)d 1.75( 57.06%) 174. (0.00003) RY ( 9) C 6 s( 1.09%)p74.03( 81.06%)d16.29( 17.84%) 175. (0.00002) RY (10) C 6 s( 51.68%)p 0.77( 39.71%)d 0.17( 8.60%) 176. (0.00002) RY (11) C 6 s( 2.66%)p35.00( 93.12%)d 1.59( 4.22%) 177. (0.00001) RY (12) C 6 s( 14.38%)p 2.63( 37.83%)d 3.32( 47.79%) 178. (0.00001) RY (13) C 6 s( 0.00%)p 1.00( 88.20%)d 0.13( 11.80%) 179. (0.00001) RY (14) C 6 s( 2.25%)p 2.23( 5.00%)d41.31( 92.75%) 180. (0.00000) RY (15) C 6 s( 54.25%)p 0.40( 21.67%)d 0.44( 24.08%) 181. (0.00000) RY (16) C 6 s( 55.77%)p 0.45( 25.00%)d 0.34( 19.22%) 182. (0.00000) RY (17) C 6 s( 0.00%)p 1.00( 5.15%)d18.43( 94.85%) 183. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 19.64%)d 4.09( 80.36%) 184. (0.00000) RY (19) C 6 s( 0.00%)p 1.00( 1.77%)d55.47( 98.23%) 185. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 186. (0.00000) RY (21) C 6 s( 17.17%)p 2.17( 37.33%)d 2.65( 45.50%) 187. (0.00000) RY (22) C 6 s( 8.94%)p 3.26( 29.16%)d 6.93( 61.90%) 188. (0.00586) RY ( 1) C 7 s( 0.89%)p97.88( 86.81%)d13.87( 12.30%) 0.0000 0.0214 0.0904 0.0148 -0.0051 -0.0233 0.8790 0.0027 0.0290 0.0195 -0.2968 -0.0739 -0.0115 0.0000 0.0000 0.0000 0.0000 0.1934 -0.2440 0.0000 0.0000 0.0000 0.0000 -0.0779 0.1330 -0.0421 0.0233 189. (0.00173) RY ( 2) C 7 s( 0.96%)p94.49( 90.72%)d 8.67( 8.32%) 0.0000 -0.0092 0.0878 -0.0313 0.0289 0.0153 0.3246 0.1233 -0.0869 0.0356 0.8476 0.2270 -0.0866 0.0000 0.0000 0.0000 0.0000 0.0096 -0.0798 0.0000 0.0000 0.0000 0.0000 0.1393 -0.2169 0.0938 -0.0387 190. (0.00099) RY ( 3) C 7 s( 0.00%)p 1.00( 84.65%)d 0.18( 15.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.8592 -0.3138 0.0981 0.0000 0.0000 0.2810 -0.0926 -0.2557 -0.0242 0.0000 0.0000 0.0000 0.0000 191. (0.00060) RY ( 4) C 7 s( 0.00%)p 1.00( 7.21%)d12.87( 92.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.1991 0.1651 0.0715 0.0000 0.0000 0.3643 0.2752 0.7582 0.3803 0.0000 0.0000 0.0000 0.0000 192. (0.00051) RY ( 5) C 7 s( 16.96%)p 0.84( 14.32%)d 4.05( 68.72%) 0.0000 -0.0099 0.4065 0.0169 -0.0630 0.0068 -0.2409 -0.2071 0.0371 0.0024 0.1846 -0.0529 -0.0633 0.0000 0.0000 0.0000 0.0000 0.7065 -0.1389 0.0000 0.0000 0.0000 0.0000 -0.3688 0.1566 -0.0851 0.0293 193. (0.00027) RY ( 6) C 7 s( 20.11%)p 1.86( 37.45%)d 2.11( 42.44%) 0.0000 0.0118 0.4002 -0.2003 0.0252 -0.0138 -0.0570 0.1087 0.3363 -0.0014 -0.1844 0.0179 0.4603 0.0000 0.0000 0.0000 0.0000 0.1246 -0.1427 0.0000 0.0000 0.0000 0.0000 0.2890 -0.5162 0.1778 -0.0827 194. (0.00021) RY ( 7) C 7 s( 26.27%)p 1.35( 35.38%)d 1.46( 38.35%) 0.0000 0.0040 0.5109 0.0237 -0.0335 -0.0252 -0.0050 0.4344 0.1353 -0.0167 -0.1023 0.2628 -0.2575 0.0000 0.0000 0.0000 0.0000 -0.3845 0.0974 0.0000 0.0000 0.0000 0.0000 -0.4741 -0.0159 -0.0323 0.0115 195. (0.00014) RY ( 8) C 7 s( 4.24%)p 9.60( 40.73%)d12.97( 55.02%) 0.0000 0.0274 0.1712 0.0489 0.0999 -0.0109 0.0031 0.0726 -0.1332 0.0108 0.1380 -0.5820 0.1623 0.0000 0.0000 0.0000 0.0000 -0.1791 -0.0207 0.0000 0.0000 0.0000 0.0000 -0.1469 0.2526 0.6087 -0.2487 196. (0.00007) RY ( 9) C 7 s( 0.00%)p 1.00( 14.65%)d 5.82( 85.35%) 197. (0.00006) RY (10) C 7 s( 7.08%)p 7.09( 50.22%)d 6.03( 42.69%) 198. (0.00003) RY (11) C 7 s( 21.17%)p 2.62( 55.55%)d 1.10( 23.28%) 199. (0.00001) RY (12) C 7 s( 0.00%)p 1.00( 33.56%)d 1.98( 66.44%) 200. (0.00001) RY (13) C 7 s( 47.99%)p 0.91( 43.88%)d 0.17( 8.13%) 201. (0.00000) RY (14) C 7 s( 12.96%)p 3.22( 41.75%)d 3.50( 45.30%) 202. (0.00000) RY (15) C 7 s( 40.22%)p 0.77( 31.03%)d 0.71( 28.75%) 203. (0.00000) RY (16) C 7 s( 49.76%)p 0.25( 12.21%)d 0.76( 38.03%) 204. (0.00000) RY (17) C 7 s( 15.34%)p 2.73( 41.93%)d 2.78( 42.73%) 205. (0.00000) RY (18) C 7 s( 28.85%)p 0.50( 14.54%)d 1.96( 56.61%) 206. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 59.09%)d 0.69( 40.91%) 207. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 2.23%)d43.84( 97.77%) 208. (0.00000) RY (21) C 7 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 209. (0.00000) RY (22) C 7 s( 7.36%)p 0.49( 3.58%)d12.09( 89.06%) 210. (0.00066) RY ( 1) H 8 s( 91.91%)p 0.09( 8.09%) 0.0071 0.9575 -0.0478 0.1800 -0.2202 0.0000 211. (0.00023) RY ( 2) H 8 s( 62.12%)p 0.61( 37.88%) -0.0139 0.1901 0.7648 -0.5890 0.1785 0.0000 212. (0.00010) RY ( 3) H 8 s( 0.00%)p 1.00(100.00%) 213. (0.00006) RY ( 4) H 8 s( 2.31%)p42.23( 97.69%) 214. (0.00002) RY ( 5) H 8 s( 43.71%)p 1.29( 56.29%) 215. (0.00111) RY ( 1) H 9 s( 92.64%)p 0.08( 7.36%) 0.0071 0.9623 -0.0200 -0.0016 -0.2713 0.0000 216. (0.00017) RY ( 2) H 9 s( 62.75%)p 0.59( 37.25%) -0.0149 0.1882 0.7694 0.0081 0.6102 0.0000 217. (0.00009) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 218. (0.00006) RY ( 4) H 9 s( 0.00%)p 1.00(100.00%) 219. (0.00002) RY ( 5) H 9 s( 44.67%)p 1.24( 55.33%) 220. (0.00066) RY ( 1) H 10 s( 91.77%)p 0.09( 8.23%) 0.0071 0.9567 -0.0490 -0.1805 -0.2229 0.0000 221. (0.00023) RY ( 2) H 10 s( 63.13%)p 0.58( 36.87%) -0.0138 0.1869 0.7722 0.5866 0.1568 0.0000 222. (0.00009) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 223. (0.00006) RY ( 4) H 10 s( 2.55%)p38.24( 97.45%) 224. (0.00002) RY ( 5) H 10 s( 42.61%)p 1.35( 57.39%) 225. (0.00302) RY ( 1) C 11 s( 0.65%)p99.99( 97.17%)d 3.34( 2.18%) 0.0000 0.0047 0.0805 0.0042 -0.0013 0.0092 -0.5965 0.0327 -0.0175 0.0098 -0.7821 0.0512 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0952 0.0000 0.0000 0.0000 0.0000 0.0184 0.1075 -0.0031 -0.0238 226. (0.00097) RY ( 2) C 11 s( 0.00%)p 1.00( 74.22%)d 0.35( 25.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 0.8117 0.2816 0.0618 0.0000 0.0000 -0.4068 -0.0324 0.2209 0.2060 0.0000 0.0000 0.0000 0.0000 227. (0.00059) RY ( 3) C 11 s( 41.33%)p 1.07( 44.06%)d 0.35( 14.61%) 0.0000 0.0110 0.6421 0.0252 0.0154 -0.0182 -0.5102 -0.0503 -0.0271 0.0104 0.4055 -0.0983 0.0498 0.0000 0.0000 0.0000 0.0000 0.1007 -0.0932 0.0000 0.0000 0.0000 0.0000 0.2437 -0.2554 -0.0479 -0.0191 228. (0.00028) RY ( 4) C 11 s( 9.46%)p 3.58( 33.84%)d 5.99( 56.69%) 0.0000 -0.0017 0.3059 -0.0234 -0.0222 0.0206 0.2958 0.2617 -0.2308 -0.0203 -0.2008 -0.2041 0.2153 0.0000 0.0000 0.0000 0.0000 0.4081 -0.1681 0.0000 0.0000 0.0000 0.0000 -0.2004 0.0918 -0.4927 -0.2841 229. (0.00016) RY ( 5) C 11 s( 29.53%)p 0.22( 6.41%)d 2.17( 64.07%) 0.0000 -0.0060 0.5295 -0.0814 -0.0908 0.0041 0.1713 0.0319 0.1122 0.0136 -0.0373 0.1290 0.0540 0.0000 0.0000 0.0000 0.0000 0.0658 0.1934 0.0000 0.0000 0.0000 0.0000 -0.5059 0.2230 0.4797 0.2515 230. (0.00013) RY ( 6) C 11 s( 16.69%)p 3.11( 51.97%)d 1.88( 31.34%) 0.0000 -0.0108 0.2878 -0.2837 0.0585 0.0009 0.4277 -0.1731 0.4371 0.0015 -0.3338 0.0651 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0250 0.0000 0.0000 0.0000 0.0000 0.4765 -0.2858 0.0145 -0.0539 231. (0.00008) RY ( 7) C 11 s( 0.00%)p 1.00( 40.57%)d 1.47( 59.43%) 232. (0.00004) RY ( 8) C 11 s( 5.59%)p 1.32( 7.36%)d15.58( 87.05%) 233. (0.00002) RY ( 9) C 11 s( 0.00%)p 1.00( 72.59%)d 0.38( 27.41%) 234. (0.00001) RY (10) C 11 s( 15.73%)p 4.07( 64.00%)d 1.29( 20.27%) 235. (0.00001) RY (11) C 11 s( 0.00%)p 1.00( 2.87%)d33.89( 97.13%) 236. (0.00001) RY (12) C 11 s( 40.54%)p 0.57( 22.93%)d 0.90( 36.54%) 237. (0.00000) RY (13) C 11 s( 42.87%)p 0.79( 33.74%)d 0.55( 23.39%) 238. (0.00000) RY (14) C 11 s( 12.86%)p 2.06( 26.45%)d 4.72( 60.69%) 239. (0.00000) RY (15) C 11 s( 0.00%)p 1.00( 71.67%)d 0.40( 28.33%) 240. (0.00000) RY (16) C 11 s( 29.85%)p 0.61( 18.32%)d 1.74( 51.83%) 241. (0.00000) RY (17) C 11 s( 19.17%)p 3.35( 64.13%)d 0.87( 16.70%) 242. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 2.71%)d35.95( 97.29%) 243. (0.00000) RY (19) C 11 s( 6.02%)p 9.71( 58.46%)d 5.90( 35.53%) 244. (0.00000) RY (20) C 11 s( 28.34%)p 2.31( 65.59%)d 0.21( 6.07%) 245. (0.00000) RY (21) C 11 s( 0.00%)p 1.00( 35.52%)d 1.82( 64.48%) 246. (0.00000) RY (22) C 11 s( 1.41%)p 4.13( 5.81%)d65.95( 92.78%) 247. (0.00086) RY ( 1) H 12 s( 99.19%)p 0.01( 0.81%) 0.0015 0.9960 0.0015 -0.0821 0.0288 -0.0224 248. (0.00009) RY ( 2) H 12 s( 82.49%)p 0.21( 17.51%) 249. (0.00005) RY ( 3) H 12 s( 1.70%)p57.79( 98.30%) 250. (0.00003) RY ( 4) H 12 s( 0.22%)p99.99( 99.78%) 251. (0.00001) RY ( 5) H 12 s( 16.45%)p 5.08( 83.55%) 252. (0.00086) RY ( 1) H 13 s( 99.19%)p 0.01( 0.81%) 0.0015 0.9960 0.0015 -0.0821 0.0288 0.0224 253. (0.00009) RY ( 2) H 13 s( 82.49%)p 0.21( 17.51%) 254. (0.00005) RY ( 3) H 13 s( 1.70%)p57.79( 98.30%) 255. (0.00003) RY ( 4) H 13 s( 0.22%)p99.99( 99.78%) 256. (0.00001) RY ( 5) H 13 s( 16.45%)p 5.08( 83.55%) 257. (0.00069) RY ( 1) H 14 s( 96.18%)p 0.04( 3.82%) 0.0035 0.9807 0.0014 -0.1937 0.0265 0.0000 258. (0.00007) RY ( 2) H 14 s( 77.10%)p 0.30( 22.90%) 259. (0.00002) RY ( 3) H 14 s( 9.04%)p10.06( 90.96%) 260. (0.00002) RY ( 4) H 14 s( 0.00%)p 1.00(100.00%) 261. (0.00001) RY ( 5) H 14 s( 17.73%)p 4.64( 82.27%) 262. (0.00374) RY ( 1) O 15 s( 0.00%)p 1.00( 95.26%)d 0.05( 4.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 0.9755 -0.0157 0.0252 0.0000 0.0000 0.0326 -0.0051 0.2074 0.0573 0.0000 0.0000 0.0000 0.0000 263. (0.00147) RY ( 2) O 15 s( 3.38%)p27.17( 91.86%)d 1.41( 4.76%) 0.0000 -0.0038 0.1836 -0.0076 0.0044 -0.0030 -0.9450 -0.0763 -0.0271 0.0076 0.0901 0.1030 0.0170 0.0000 0.0000 0.0000 0.0000 -0.1784 -0.1216 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0174 -0.0068 0.0245 264. (0.00054) RY ( 3) O 15 s( 0.29%)p99.99( 84.74%)d51.85( 14.97%) 0.0000 -0.0044 -0.0260 0.0424 0.0198 0.0163 -0.0125 0.0585 0.0090 0.0220 0.8030 -0.4418 -0.0553 0.0000 0.0000 0.0000 0.0000 0.1680 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.2282 0.0375 -0.2565 0.0453 265. (0.00013) RY ( 4) O 15 s( 6.50%)p12.06( 78.38%)d 2.33( 15.12%) 0.0000 -0.0096 0.2458 -0.0372 0.0555 0.0054 -0.1199 0.6497 -0.0040 -0.0015 -0.4140 -0.4164 0.0510 0.0000 0.0000 0.0000 0.0000 0.1793 -0.0405 0.0000 0.0000 0.0000 0.0000 -0.3266 0.0917 -0.0330 0.0355 266. (0.00009) RY ( 5) O 15 s( 2.33%)p19.59( 45.61%)d22.36( 52.06%) 267. (0.00005) RY ( 6) O 15 s( 3.77%)p13.82( 52.05%)d11.73( 44.18%) 268. (0.00004) RY ( 7) O 15 s( 0.00%)p 1.00( 1.76%)d55.82( 98.24%) 269. (0.00003) RY ( 8) O 15 s( 29.13%)p 0.80( 23.42%)d 1.63( 47.44%) 270. (0.00003) RY ( 9) O 15 s( 0.00%)p 1.00( 96.41%)d 0.04( 3.59%) 271. (0.00002) RY (10) O 15 s( 28.21%)p 0.77( 21.65%)d 1.78( 50.13%) 272. (0.00001) RY (11) O 15 s( 53.50%)p 0.22( 11.62%)d 0.65( 34.88%) 273. (0.00000) RY (12) O 15 s( 24.80%)p 1.44( 35.66%)d 1.59( 39.55%) 274. (0.00000) RY (13) O 15 s( 13.45%)p 4.42( 59.42%)d 2.02( 27.13%) 275. (0.00000) RY (14) O 15 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 276. (0.00000) RY (15) O 15 s( 69.33%)p 0.02( 1.69%)d 0.42( 28.98%) 277. (0.00000) RY (16) O 15 s( 28.66%)p 0.20( 5.72%)d 2.29( 65.62%) 278. (0.00000) RY (17) O 15 s( 0.00%)p 1.00( 9.52%)d 9.50( 90.48%) 279. (0.00000) RY (18) O 15 s( 0.00%)p 1.00( 17.94%)d 4.57( 82.06%) 280. (0.00000) RY (19) O 15 s( 0.00%)p 1.00( 10.72%)d 8.33( 89.28%) 281. (0.00000) RY (20) O 15 s( 9.54%)p 7.83( 74.65%)d 1.66( 15.82%) 282. (0.00000) RY (21) O 15 s( 20.58%)p 0.52( 10.77%)d 3.34( 68.65%) 283. (0.00000) RY (22) O 15 s( 6.60%)p 0.51( 3.35%)d13.65( 90.06%) 284. (0.00106) RY ( 1) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 285. (0.00072) RY ( 2) H 16 s( 57.76%)p 0.73( 42.24%) -0.0002 0.7577 -0.0593 -0.3386 0.5547 0.0000 286. (0.00026) RY ( 3) H 16 s( 48.15%)p 1.08( 51.85%) 0.0101 0.6139 0.3233 0.5437 -0.4721 0.0000 287. (0.00011) RY ( 4) H 16 s( 63.84%)p 0.57( 36.16%) 0.0122 -0.2197 0.7681 0.2613 0.5416 0.0000 288. (0.00001) RY ( 5) H 16 s( 30.32%)p 2.30( 69.68%) 289. (0.00118) RY ( 1) H 17 s( 99.40%)p 0.01( 0.60%) 0.0015 0.9970 0.0014 0.0385 0.0397 -0.0541 290. (0.00007) RY ( 2) H 17 s( 61.50%)p 0.63( 38.50%) 291. (0.00004) RY ( 3) H 17 s( 6.98%)p13.33( 93.02%) 292. (0.00003) RY ( 4) H 17 s( 17.69%)p 4.65( 82.31%) 293. (0.00001) RY ( 5) H 17 s( 14.49%)p 5.90( 85.51%) 294. (0.00062) RY ( 1) H 18 s( 95.65%)p 0.05( 4.35%) 0.0035 0.9780 -0.0020 0.2069 0.0259 0.0000 295. (0.00008) RY ( 2) H 18 s( 79.70%)p 0.25( 20.30%) 296. (0.00003) RY ( 3) H 18 s( 4.27%)p22.41( 95.73%) 297. (0.00003) RY ( 4) H 18 s( 0.00%)p 1.00(100.00%) 298. (0.00001) RY ( 5) H 18 s( 20.42%)p 3.90( 79.58%) 299. (0.00118) RY ( 1) H 19 s( 99.40%)p 0.01( 0.60%) 0.0015 0.9970 0.0014 0.0385 0.0397 0.0541 300. (0.00007) RY ( 2) H 19 s( 61.50%)p 0.63( 38.50%) 301. (0.00004) RY ( 3) H 19 s( 6.98%)p13.33( 93.02%) 302. (0.00003) RY ( 4) H 19 s( 17.69%)p 4.65( 82.31%) 303. (0.00001) RY ( 5) H 19 s( 14.49%)p 5.90( 85.51%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 10. LP ( 1) O 15 -- -- 90.0 144.1 -- -- -- -- 11. LP ( 2) O 15 -- -- 179.3 322.7 -- -- -- -- 16. BD ( 1) C 2- C 3 90.0 150.4 90.0 148.5 1.8 90.0 332.2 1.8 17. BD ( 2) C 2- C 3 90.0 150.4 178.9 175.2 89.0 1.1 314.4 88.9 18. BD ( 1) C 2- C 7 90.0 268.5 -- -- -- 90.0 87.4 1.1 19. BD ( 1) C 3- C 4 90.0 208.3 90.0 206.9 1.4 90.0 29.8 1.5 20. BD ( 1) C 3- O 15 90.0 92.0 -- -- -- 90.0 273.6 1.5 21. BD ( 1) C 4- C 5 90.0 270.3 -- -- -- 90.0 91.4 1.1 22. BD ( 2) C 4- C 5 90.0 270.3 178.8 294.9 88.9 178.8 70.4 88.9 24. BD ( 1) C 5- C 6 90.0 329.1 90.0 326.7 2.3 90.0 151.7 2.6 26. BD ( 1) C 6- C 7 90.0 29.5 90.0 26.9 2.6 90.0 211.9 2.4 27. BD ( 2) C 6- C 7 90.0 29.5 178.8 50.2 88.9 1.2 191.6 88.9 33. BD ( 1) O 15- H 16 90.0 21.9 90.0 23.7 1.8 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 15 38. BD*( 1) C 2- C 3 6.10 1.25 0.078 10. LP ( 1) O 15 41. BD*( 1) C 3- C 4 0.88 1.25 0.030 10. LP ( 1) O 15 54. BD*( 1) C 11- H 14 0.53 1.10 0.022 10. LP ( 1) O 15 100. RY ( 1) C 3 1.92 1.85 0.053 10. LP ( 1) O 15 285. RY ( 2) H 16 0.59 2.62 0.035 11. LP ( 2) O 15 39. BD*( 2) C 2- C 3 35.74 0.47 0.116 11. LP ( 2) O 15 102. RY ( 3) C 3 1.62 2.11 0.052 11. LP ( 2) O 15 108. RY ( 9) C 3 0.95 1.28 0.031 11. LP ( 2) O 15 284. RY ( 1) H 16 1.48 2.22 0.051 12. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 18 0.63 1.09 0.023 12. BD ( 1) C 1- C 2 38. BD*( 1) C 2- C 3 1.50 1.25 0.039 12. BD ( 1) C 1- C 2 40. BD*( 1) C 2- C 7 2.02 1.27 0.045 12. BD ( 1) C 1- C 2 41. BD*( 1) C 3- C 4 3.02 1.25 0.055 12. BD ( 1) C 1- C 2 42. BD*( 1) C 3- O 15 0.80 1.04 0.026 12. BD ( 1) C 1- C 2 48. BD*( 1) C 6- C 7 2.23 1.27 0.048 12. BD ( 1) C 1- C 2 86. RY ( 9) C 2 0.67 3.54 0.043 12. BD ( 1) C 1- C 2 100. RY ( 1) C 3 0.51 1.85 0.027 12. BD ( 1) C 1- C 2 101. RY ( 2) C 3 1.58 2.10 0.051 12. BD ( 1) C 1- C 2 188. RY ( 1) C 7 1.72 2.08 0.053 12. BD ( 1) C 1- C 2 194. RY ( 7) C 7 0.60 2.68 0.036 13. BD ( 1) C 1- H 17 39. BD*( 2) C 2- C 3 4.05 0.62 0.045 13. BD ( 1) C 1- H 17 40. BD*( 1) C 2- C 7 1.79 1.20 0.041 13. BD ( 1) C 1- H 17 80. RY ( 3) C 2 0.71 1.31 0.027 14. BD ( 1) C 1- H 18 34. BD*( 1) C 1- C 2 0.56 1.02 0.021 14. BD ( 1) C 1- H 18 38. BD*( 1) C 2- C 3 4.22 1.18 0.063 14. BD ( 1) C 1- H 18 79. RY ( 2) C 2 0.75 1.87 0.033 15. BD ( 1) C 1- H 19 39. BD*( 2) C 2- C 3 4.05 0.62 0.045 15. BD ( 1) C 1- H 19 40. BD*( 1) C 2- C 7 1.79 1.20 0.041 15. BD ( 1) C 1- H 19 80. RY ( 3) C 2 0.71 1.31 0.027 16. BD ( 1) C 2- C 3 34. BD*( 1) C 1- C 2 1.70 1.15 0.039 16. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 18 0.86 1.14 0.028 16. BD ( 1) C 2- C 3 40. BD*( 1) C 2- C 7 3.01 1.32 0.056 16. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 4 4.52 1.31 0.069 16. BD ( 1) C 2- C 3 45. BD*( 1) C 4- C 11 2.68 1.17 0.050 16. BD ( 1) C 2- C 3 51. BD*( 1) C 7- H 8 2.37 1.18 0.047 16. BD ( 1) C 2- C 3 56. RY ( 1) C 1 1.06 1.46 0.035 16. BD ( 1) C 2- C 3 122. RY ( 1) C 4 2.06 2.09 0.059 16. BD ( 1) C 2- C 3 188. RY ( 1) C 7 1.78 2.13 0.055 17. BD ( 2) C 2- C 3 35. BD*( 1) C 1- H 17 3.22 0.74 0.044 17. BD ( 2) C 2- C 3 37. BD*( 1) C 1- H 19 3.22 0.74 0.044 17. BD ( 2) C 2- C 3 44. BD*( 2) C 4- C 5 26.39 0.37 0.088 17. BD ( 2) C 2- C 3 49. BD*( 2) C 6- C 7 30.94 0.36 0.095 17. BD ( 2) C 2- C 3 57. RY ( 2) C 1 1.00 1.17 0.030 17. BD ( 2) C 2- C 3 124. RY ( 3) C 4 0.62 0.99 0.022 17. BD ( 2) C 2- C 3 190. RY ( 3) C 7 2.38 0.77 0.038 17. BD ( 2) C 2- C 3 262. RY ( 1) O 15 1.94 0.81 0.035 18. BD ( 1) C 2- C 7 34. BD*( 1) C 1- C 2 2.10 1.13 0.044 18. BD ( 1) C 2- C 7 38. BD*( 1) C 2- C 3 3.22 1.29 0.058 18. BD ( 1) C 2- C 7 42. BD*( 1) C 3- O 15 4.30 1.09 0.061 18. BD ( 1) C 2- C 7 48. BD*( 1) C 6- C 7 2.97 1.31 0.056 18. BD ( 1) C 2- C 7 50. BD*( 1) C 6- H 9 2.18 1.17 0.045 18. BD ( 1) C 2- C 7 51. BD*( 1) C 7- H 8 1.08 1.16 0.032 18. BD ( 1) C 2- C 7 56. RY ( 1) C 1 0.70 1.44 0.028 18. BD ( 1) C 2- C 7 101. RY ( 2) C 3 1.49 2.14 0.050 18. BD ( 1) C 2- C 7 106. RY ( 7) C 3 0.90 3.81 0.052 18. BD ( 1) C 2- C 7 166. RY ( 1) C 6 2.03 2.08 0.058 18. BD ( 1) C 2- C 7 167. RY ( 2) C 6 1.06 2.06 0.042 19. BD ( 1) C 3- C 4 34. BD*( 1) C 1- C 2 2.86 1.14 0.051 19. BD ( 1) C 3- C 4 38. BD*( 1) C 2- C 3 4.32 1.30 0.067 19. BD ( 1) C 3- C 4 42. BD*( 1) C 3- O 15 0.67 1.09 0.024 19. BD ( 1) C 3- C 4 43. BD*( 1) C 4- C 5 2.70 1.32 0.053 19. BD ( 1) C 3- C 4 45. BD*( 1) C 4- C 11 1.73 1.16 0.040 19. BD ( 1) C 3- C 4 47. BD*( 1) C 5- H 10 2.47 1.18 0.048 19. BD ( 1) C 3- C 4 54. BD*( 1) C 11- H 14 0.76 1.15 0.026 19. BD ( 1) C 3- C 4 55. BD*( 1) O 15- H 16 1.89 1.16 0.042 19. BD ( 1) C 3- C 4 78. RY ( 1) C 2 1.73 2.10 0.054 19. BD ( 1) C 3- C 4 79. RY ( 2) C 2 0.66 1.99 0.032 19. BD ( 1) C 3- C 4 144. RY ( 1) C 5 1.95 2.14 0.058 19. BD ( 1) C 3- C 4 225. RY ( 1) C 11 1.09 1.52 0.036 20. BD ( 1) C 3- O 15 38. BD*( 1) C 2- C 3 0.74 1.52 0.030 20. BD ( 1) C 3- O 15 40. BD*( 1) C 2- C 7 1.40 1.54 0.041 20. BD ( 1) C 3- O 15 41. BD*( 1) C 3- C 4 0.70 1.52 0.029 20. BD ( 1) C 3- O 15 43. BD*( 1) C 4- C 5 1.63 1.55 0.045 20. BD ( 1) C 3- O 15 78. RY ( 1) C 2 0.59 2.32 0.033 20. BD ( 1) C 3- O 15 122. RY ( 1) C 4 0.93 2.31 0.041 21. BD ( 1) C 4- C 5 41. BD*( 1) C 3- C 4 2.87 1.29 0.054 21. BD ( 1) C 4- C 5 42. BD*( 1) C 3- O 15 3.66 1.08 0.056 21. BD ( 1) C 4- C 5 45. BD*( 1) C 4- C 11 2.10 1.15 0.044 21. BD ( 1) C 4- C 5 46. BD*( 1) C 5- C 6 2.95 1.31 0.055 21. BD ( 1) C 4- C 5 47. BD*( 1) C 5- H 10 1.13 1.17 0.032 21. BD ( 1) C 4- C 5 50. BD*( 1) C 6- H 9 2.17 1.17 0.045 21. BD ( 1) C 4- C 5 100. RY ( 1) C 3 1.02 1.89 0.039 21. BD ( 1) C 4- C 5 103. RY ( 4) C 3 1.20 3.43 0.057 21. BD ( 1) C 4- C 5 166. RY ( 1) C 6 1.92 2.08 0.056 21. BD ( 1) C 4- C 5 167. RY ( 2) C 6 1.09 2.06 0.042 21. BD ( 1) C 4- C 5 225. RY ( 1) C 11 0.87 1.51 0.032 22. BD ( 2) C 4- C 5 39. BD*( 2) C 2- C 3 30.27 0.35 0.092 22. BD ( 2) C 4- C 5 49. BD*( 2) C 6- C 7 27.56 0.36 0.088 22. BD ( 2) C 4- C 5 52. BD*( 1) C 11- H 12 3.64 0.76 0.047 22. BD ( 2) C 4- C 5 53. BD*( 1) C 11- H 13 3.64 0.76 0.047 22. BD ( 2) C 4- C 5 108. RY ( 9) C 3 0.63 1.16 0.024 22. BD ( 2) C 4- C 5 168. RY ( 3) C 6 1.50 0.77 0.030 22. BD ( 2) C 4- C 5 226. RY ( 2) C 11 0.77 1.14 0.026 23. BD ( 1) C 4- C 11 38. BD*( 1) C 2- C 3 3.15 1.24 0.056 23. BD ( 1) C 4- C 11 41. BD*( 1) C 3- C 4 1.57 1.24 0.039 23. BD ( 1) C 4- C 11 42. BD*( 1) C 3- O 15 1.08 1.03 0.030 23. BD ( 1) C 4- C 11 43. BD*( 1) C 4- C 5 2.01 1.26 0.045 23. BD ( 1) C 4- C 11 46. BD*( 1) C 5- C 6 2.34 1.25 0.048 23. BD ( 1) C 4- C 11 52. BD*( 1) C 11- H 12 0.51 1.08 0.021 23. BD ( 1) C 4- C 11 53. BD*( 1) C 11- H 13 0.51 1.08 0.021 23. BD ( 1) C 4- C 11 100. RY ( 1) C 3 2.20 1.84 0.057 23. BD ( 1) C 4- C 11 109. RY (10) C 3 0.80 5.73 0.060 23. BD ( 1) C 4- C 11 131. RY (10) C 4 0.67 3.46 0.043 23. BD ( 1) C 4- C 11 144. RY ( 1) C 5 1.57 2.08 0.051 23. BD ( 1) C 4- C 11 150. RY ( 7) C 5 0.65 2.96 0.039 24. BD ( 1) C 5- C 6 43. BD*( 1) C 4- C 5 2.95 1.31 0.055 24. BD ( 1) C 5- C 6 45. BD*( 1) C 4- C 11 3.52 1.14 0.057 24. BD ( 1) C 5- C 6 47. BD*( 1) C 5- H 10 1.08 1.16 0.032 24. BD ( 1) C 5- C 6 48. BD*( 1) C 6- C 7 2.57 1.31 0.052 24. BD ( 1) C 5- C 6 50. BD*( 1) C 6- H 9 1.11 1.17 0.032 24. BD ( 1) C 5- C 6 51. BD*( 1) C 7- H 8 2.70 1.16 0.050 24. BD ( 1) C 5- C 6 122. RY ( 1) C 4 1.75 2.07 0.054 24. BD ( 1) C 5- C 6 123. RY ( 2) C 4 1.24 1.87 0.043 24. BD ( 1) C 5- C 6 188. RY ( 1) C 7 1.43 2.11 0.049 24. BD ( 1) C 5- C 6 189. RY ( 2) C 7 1.41 1.76 0.044 25. BD ( 1) C 5- H 10 41. BD*( 1) C 3- C 4 3.96 1.17 0.061 25. BD ( 1) C 5- H 10 43. BD*( 1) C 4- C 5 0.72 1.20 0.026 25. BD ( 1) C 5- H 10 46. BD*( 1) C 5- C 6 0.56 1.19 0.023 25. BD ( 1) C 5- H 10 48. BD*( 1) C 6- C 7 3.49 1.19 0.058 25. BD ( 1) C 5- H 10 50. BD*( 1) C 6- H 9 0.81 1.05 0.026 25. BD ( 1) C 5- H 10 122. RY ( 1) C 4 1.44 1.96 0.047 25. BD ( 1) C 5- H 10 166. RY ( 1) C 6 1.26 1.96 0.044 26. BD ( 1) C 6- C 7 34. BD*( 1) C 1- C 2 3.59 1.13 0.057 26. BD ( 1) C 6- C 7 40. BD*( 1) C 2- C 7 2.97 1.30 0.056 26. BD ( 1) C 6- C 7 46. BD*( 1) C 5- C 6 2.57 1.31 0.052 26. BD ( 1) C 6- C 7 47. BD*( 1) C 5- H 10 2.61 1.17 0.049 26. BD ( 1) C 6- C 7 50. BD*( 1) C 6- H 9 1.13 1.17 0.032 26. BD ( 1) C 6- C 7 51. BD*( 1) C 7- H 8 1.15 1.16 0.033 26. BD ( 1) C 6- C 7 78. RY ( 1) C 2 2.20 2.09 0.061 26. BD ( 1) C 6- C 7 79. RY ( 2) C 2 0.57 1.98 0.030 26. BD ( 1) C 6- C 7 144. RY ( 1) C 5 1.55 2.13 0.051 26. BD ( 1) C 6- C 7 145. RY ( 2) C 5 1.33 1.75 0.043 27. BD ( 2) C 6- C 7 39. BD*( 2) C 2- C 3 27.07 0.36 0.088 27. BD ( 2) C 6- C 7 44. BD*( 2) C 4- C 5 28.87 0.36 0.092 27. BD ( 2) C 6- C 7 80. RY ( 3) C 2 0.93 1.04 0.028 27. BD ( 2) C 6- C 7 146. RY ( 3) C 5 0.76 0.85 0.023 27. BD ( 2) C 6- C 7 147. RY ( 4) C 5 0.82 2.37 0.039 28. BD ( 1) C 6- H 9 40. BD*( 1) C 2- C 7 3.60 1.19 0.058 28. BD ( 1) C 6- H 9 43. BD*( 1) C 4- C 5 3.52 1.20 0.058 28. BD ( 1) C 6- H 9 46. BD*( 1) C 5- C 6 0.58 1.19 0.023 28. BD ( 1) C 6- H 9 47. BD*( 1) C 5- H 10 0.80 1.05 0.026 28. BD ( 1) C 6- H 9 48. BD*( 1) C 6- C 7 0.60 1.19 0.024 28. BD ( 1) C 6- H 9 51. BD*( 1) C 7- H 8 0.82 1.05 0.026 28. BD ( 1) C 6- H 9 144. RY ( 1) C 5 1.26 2.01 0.045 28. BD ( 1) C 6- H 9 149. RY ( 6) C 5 0.62 3.86 0.044 28. BD ( 1) C 6- H 9 172. RY ( 7) C 6 0.50 4.48 0.042 28. BD ( 1) C 6- H 9 181. RY (16) C 6 0.50 4.59 0.043 28. BD ( 1) C 6- H 9 188. RY ( 1) C 7 1.24 2.00 0.044 28. BD ( 1) C 6- H 9 210. RY ( 1) H 8 0.59 1.67 0.028 28. BD ( 1) C 6- H 9 215. RY ( 1) H 9 0.58 1.60 0.027 28. BD ( 1) C 6- H 9 220. RY ( 1) H 10 0.58 1.67 0.028 29. BD ( 1) C 7- H 8 38. BD*( 1) C 2- C 3 3.92 1.18 0.061 29. BD ( 1) C 7- H 8 40. BD*( 1) C 2- C 7 0.67 1.19 0.025 29. BD ( 1) C 7- H 8 46. BD*( 1) C 5- C 6 3.47 1.19 0.057 29. BD ( 1) C 7- H 8 48. BD*( 1) C 6- C 7 0.61 1.20 0.024 29. BD ( 1) C 7- H 8 50. BD*( 1) C 6- H 9 0.81 1.06 0.026 29. BD ( 1) C 7- H 8 78. RY ( 1) C 2 1.41 1.97 0.047 29. BD ( 1) C 7- H 8 166. RY ( 1) C 6 1.29 1.96 0.045 30. BD ( 1) C 11- H 12 43. BD*( 1) C 4- C 5 1.91 1.18 0.042 30. BD ( 1) C 11- H 12 44. BD*( 2) C 4- C 5 5.02 0.60 0.049 30. BD ( 1) C 11- H 12 124. RY ( 3) C 4 0.67 1.22 0.026 31. BD ( 1) C 11- H 13 43. BD*( 1) C 4- C 5 1.91 1.18 0.042 31. BD ( 1) C 11- H 13 44. BD*( 2) C 4- C 5 5.02 0.60 0.049 31. BD ( 1) C 11- H 13 124. RY ( 3) C 4 0.67 1.22 0.026 32. BD ( 1) C 11- H 14 41. BD*( 1) C 3- C 4 4.18 1.16 0.062 32. BD ( 1) C 11- H 14 123. RY ( 2) C 4 0.59 1.74 0.029 33. BD ( 1) O 15- H 16 36. BD*( 1) C 1- H 18 0.53 1.25 0.023 33. BD ( 1) O 15- H 16 41. BD*( 1) C 3- C 4 4.32 1.41 0.070 33. BD ( 1) O 15- H 16 100. RY ( 1) C 3 1.76 2.01 0.053 33. BD ( 1) O 15- H 16 101. RY ( 2) C 3 0.69 2.26 0.035 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H10O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.54623 2. CR ( 1) C 2 1.99999 -10.54720 3. CR ( 1) C 3 1.99999 -10.59572 4. CR ( 1) C 4 1.99999 -10.54134 5. CR ( 1) C 5 1.99999 -10.53398 6. CR ( 1) C 6 1.99999 -10.52992 7. CR ( 1) C 7 1.99999 -10.53639 8. CR ( 1) C 11 1.99999 -10.52506 9. CR ( 1) O 15 2.00000 -19.65309 10. LP ( 1) O 15 1.98091 -0.61640 38(v),100(v),41(v),285(v) 54(r) 11. LP ( 2) O 15 1.89164 -0.39978 39(v),102(v),284(v),108(v) 12. BD ( 1) C 1- C 2 1.98136 -0.62035 41(v),48(v),40(g),188(v) 101(v),38(g),42(v),86(g) 36(g),194(v),100(v) 13. BD ( 1) C 1- H 17 1.98232 -0.55128 39(v),40(v),80(v) 14. BD ( 1) C 1- H 18 1.98910 -0.54980 38(v),79(v),34(g) 15. BD ( 1) C 1- H 19 1.98232 -0.55128 39(v),40(v),80(v) 16. BD ( 1) C 2- C 3 1.97230 -0.67731 41(g),40(g),45(v),51(v) 122(v),188(v),34(g),56(v) 36(v) 17. BD ( 2) C 2- C 3 1.64251 -0.29186 49(v),44(v),35(v),37(v) 190(v),262(v),57(v),124(v) 18. BD ( 1) C 2- C 7 1.97056 -0.66070 42(v),38(g),48(g),50(v) 34(g),166(v),101(v),51(g) 167(v),106(v),56(v) 19. BD ( 1) C 3- C 4 1.96811 -0.66938 38(g),34(v),43(g),47(v) 144(v),55(v),78(v),45(g) 225(v),54(v),42(g),79(v) 20. BD ( 1) C 3- O 15 1.99329 -0.89153 43(v),40(v),122(v),38(g) 41(g),78(v) 21. BD ( 1) C 4- C 5 1.97201 -0.65863 42(v),46(g),41(g),50(v) 45(g),166(v),103(v),47(g) 167(v),100(v),225(v) 22. BD ( 2) C 4- C 5 1.67877 -0.28365 39(v),49(v),52(v),53(v) 168(v),226(v),108(v) 23. BD ( 1) C 4- C 11 1.98033 -0.60595 38(v),46(v),100(v),43(g) 41(g),144(v),42(v),109(v) 131(g),150(v),52(g),53(g) 24. BD ( 1) C 5- C 6 1.97608 -0.65589 45(v),43(g),51(v),48(g) 122(v),188(v),189(v),123(v) 50(g),47(g) 25. BD ( 1) C 5- H 10 1.98097 -0.54217 41(v),48(v),122(v),166(v) 50(v),43(g),46(g) 26. BD ( 1) C 6- C 7 1.97593 -0.65832 34(v),40(g),47(v),46(g) 78(v),144(v),145(v),51(g) 50(g),79(v) 27. BD ( 2) C 6- C 7 1.69101 -0.28568 44(v),39(v),80(v),147(v) 146(v) 28. BD ( 1) C 6- H 9 1.98124 -0.54176 40(v),43(v),144(v),188(v) 51(v),47(v),149(v),48(g) 210(r),220(r),46(g),215(g) 181(g),172(g) 29. BD ( 1) C 7- H 8 1.98103 -0.54565 38(v),46(v),78(v),166(v) 50(v),40(g),48(g) 30. BD ( 1) C 11- H 12 1.98001 -0.52612 44(v),43(v),124(v) 31. BD ( 1) C 11- H 13 1.98001 -0.52612 44(v),43(v),124(v) 32. BD ( 1) C 11- H 14 1.98993 -0.53204 41(v),123(v) 33. BD ( 1) O 15- H 16 1.98795 -0.78175 41(v),100(v),101(v),36(r) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.01621 0.47085 35. BD*( 1) C 1- H 17 0.01050 0.44715 36. BD*( 1) C 1- H 18 0.00562 0.46675 37. BD*( 1) C 1- H 19 0.01050 0.44715 38. BD*( 1) C 2- C 3 0.03412 0.63048 39. BD*( 2) C 2- C 3 0.39061 0.06972 40. BD*( 1) C 2- C 7 0.02147 0.64591 41. BD*( 1) C 3- C 4 0.03221 0.63225 42. BD*( 1) C 3- O 15 0.02189 0.42461 43. BD*( 1) C 4- C 5 0.02044 0.65485 44. BD*( 2) C 4- C 5 0.35365 0.07844 45. BD*( 1) C 4- C 11 0.01546 0.48871 46. BD*( 1) C 5- C 6 0.01517 0.64764 47. BD*( 1) C 5- H 10 0.01454 0.50687 48. BD*( 1) C 6- C 7 0.01505 0.65056 49. BD*( 2) C 6- C 7 0.35485 0.07196 50. BD*( 1) C 6- H 9 0.01353 0.51112 51. BD*( 1) C 7- H 8 0.01448 0.50349 52. BD*( 1) C 11- H 12 0.00909 0.47658 53. BD*( 1) C 11- H 13 0.00909 0.47658 54. BD*( 1) C 11- H 14 0.00477 0.47952 55. BD*( 1) O 15- H 16 0.00736 0.48715 56. RY ( 1) C 1 0.00330 0.78395 57. RY ( 2) C 1 0.00096 0.87375 58. RY ( 3) C 1 0.00052 1.19183 59. RY ( 4) C 1 0.00029 2.07857 60. RY ( 5) C 1 0.00015 2.17346 61. RY ( 6) C 1 0.00009 1.11406 62. RY ( 7) C 1 0.00009 1.55587 63. RY ( 8) C 1 0.00006 1.13272 64. RY ( 9) C 1 0.00003 2.26034 65. RY (10) C 1 0.00001 0.44406 66. RY (11) C 1 0.00001 1.55366 67. RY (12) C 1 0.00001 8.16058 68. RY (13) C 1 0.00000 5.30696 69. RY (14) C 1 0.00000 2.39784 70. RY (15) C 1 0.00000 2.06369 71. RY (16) C 1 0.00000 4.23500 72. RY (17) C 1 0.00000 3.11979 73. RY (18) C 1 0.00000 3.09283 74. RY (19) C 1 0.00000 4.74584 75. RY (20) C 1 0.00000 3.79843 76. RY (21) C 1 0.00000 7.16381 77. RY (22) C 1 0.00000 3.33486 78. RY ( 1) C 2 0.00492 1.42874 79. RY ( 2) C 2 0.00258 1.32044 80. RY ( 3) C 2 0.00165 0.75900 81. RY ( 4) C 2 0.00089 2.39897 82. RY ( 5) C 2 0.00058 2.05602 83. RY ( 6) C 2 0.00042 3.44770 84. RY ( 7) C 2 0.00026 4.17361 85. RY ( 8) C 2 0.00020 1.46329 86. RY ( 9) C 2 0.00011 2.92429 87. RY (10) C 2 0.00009 3.20813 88. RY (11) C 2 0.00008 2.05971 89. RY (12) C 2 0.00007 2.29659 90. RY (13) C 2 0.00004 1.97409 91. RY (14) C 2 0.00003 5.01268 92. RY (15) C 2 0.00002 4.19842 93. RY (16) C 2 0.00001 7.55777 94. RY (17) C 2 0.00000 1.37041 95. RY (18) C 2 0.00000 2.30766 96. RY (19) C 2 0.00000 2.54671 97. RY (20) C 2 0.00000 2.87051 98. RY (21) C 2 0.00000 5.67494 99. RY (22) C 2 0.00000 4.61229 100. RY ( 1) C 3 0.00642 1.23067 101. RY ( 2) C 3 0.00271 1.47801 102. RY ( 3) C 3 0.00186 1.70751 103. RY ( 4) C 3 0.00124 2.77289 104. RY ( 5) C 3 0.00065 2.01623 105. RY ( 6) C 3 0.00056 3.71284 106. RY ( 7) C 3 0.00054 3.14574 107. RY ( 8) C 3 0.00040 2.92147 108. RY ( 9) C 3 0.00029 0.87837 109. RY (10) C 3 0.00022 5.12111 110. RY (11) C 3 0.00008 1.46008 111. RY (12) C 3 0.00007 3.82332 112. RY (13) C 3 0.00005 2.54589 113. RY (14) C 3 0.00003 3.10708 114. RY (15) C 3 0.00001 2.77667 115. RY (16) C 3 0.00000 4.59307 116. RY (17) C 3 0.00000 3.48516 117. RY (18) C 3 0.00000 3.04126 118. RY (19) C 3 0.00000 3.71112 119. RY (20) C 3 0.00000 0.94764 120. RY (21) C 3 0.00000 2.26276 121. RY (22) C 3 0.00000 5.14354 122. RY ( 1) C 4 0.00554 1.41755 123. RY ( 2) C 4 0.00285 1.21148 124. RY ( 3) C 4 0.00163 0.69618 125. RY ( 4) C 4 0.00080 2.53851 126. RY ( 5) C 4 0.00051 2.27880 127. RY ( 6) C 4 0.00042 3.46747 128. RY ( 7) C 4 0.00023 4.49134 129. RY ( 8) C 4 0.00021 1.73995 130. RY ( 9) C 4 0.00017 3.80822 131. RY (10) C 4 0.00010 2.85236 132. RY (11) C 4 0.00009 1.76464 133. RY (12) C 4 0.00008 3.15034 134. RY (13) C 4 0.00004 1.92144 135. RY (14) C 4 0.00003 7.42803 136. RY (15) C 4 0.00002 2.57617 137. RY (16) C 4 0.00001 2.86842 138. RY (17) C 4 0.00001 2.63316 139. RY (18) C 4 0.00000 1.79526 140. RY (19) C 4 0.00000 2.29759 141. RY (20) C 4 0.00000 6.30202 142. RY (21) C 4 0.00000 2.83661 143. RY (22) C 4 0.00000 3.49679 144. RY ( 1) C 5 0.00587 1.46951 145. RY ( 2) C 5 0.00171 1.09627 146. RY ( 3) C 5 0.00092 0.56315 147. RY ( 4) C 5 0.00058 2.08788 148. RY ( 5) C 5 0.00047 2.74216 149. RY ( 6) C 5 0.00029 3.31712 150. RY ( 7) C 5 0.00021 2.35178 151. RY ( 8) C 5 0.00014 1.95639 152. RY ( 9) C 5 0.00006 2.32909 153. RY (10) C 5 0.00006 1.04938 154. RY (11) C 5 0.00003 1.94585 155. RY (12) C 5 0.00001 5.20594 156. RY (13) C 5 0.00001 1.41764 157. RY (14) C 5 0.00001 3.87545 158. RY (15) C 5 0.00000 3.56408 159. RY (16) C 5 0.00000 11.35828 160. RY (17) C 5 0.00000 2.64012 161. RY (18) C 5 0.00000 4.49988 162. RY (19) C 5 0.00000 2.02131 163. RY (20) C 5 0.00000 3.59554 164. RY (21) C 5 0.00000 3.02722 165. RY (22) C 5 0.00000 5.72895 166. RY ( 1) C 6 0.00602 1.41838 167. RY ( 2) C 6 0.00165 1.40060 168. RY ( 3) C 6 0.00113 0.48531 169. RY ( 4) C 6 0.00045 2.57932 170. RY ( 5) C 6 0.00027 3.19517 171. RY ( 6) C 6 0.00026 3.31097 172. RY ( 7) C 6 0.00012 3.93928 173. RY ( 8) C 6 0.00005 1.41186 174. RY ( 9) C 6 0.00003 2.67450 175. RY (10) C 6 0.00002 7.54391 176. RY (11) C 6 0.00002 1.00149 177. RY (12) C 6 0.00001 4.85276 178. RY (13) C 6 0.00001 0.63033 179. RY (14) C 6 0.00001 3.02292 180. RY (15) C 6 0.00000 4.49352 181. RY (16) C 6 0.00000 4.04758 182. RY (17) C 6 0.00000 1.91657 183. RY (18) C 6 0.00000 0.99593 184. RY (19) C 6 0.00000 3.30644 185. RY (20) C 6 0.00000 2.83823 186. RY (21) C 6 0.00000 4.19702 187. RY (22) C 6 0.00000 4.29733 188. RY ( 1) C 7 0.00586 1.45732 189. RY ( 2) C 7 0.00173 1.10652 190. RY ( 3) C 7 0.00099 0.48014 191. RY ( 4) C 7 0.00060 2.18443 192. RY ( 5) C 7 0.00051 2.72342 193. RY ( 6) C 7 0.00027 3.58872 194. RY ( 7) C 7 0.00021 2.06332 195. RY ( 8) C 7 0.00014 1.67856 196. RY ( 9) C 7 0.00007 1.12723 197. RY (10) C 7 0.00006 2.14506 198. RY (11) C 7 0.00003 2.40532 199. RY (12) C 7 0.00001 1.77201 200. RY (13) C 7 0.00001 5.27259 201. RY (14) C 7 0.00000 4.20877 202. RY (15) C 7 0.00000 2.66205 203. RY (16) C 7 0.00000 9.60684 204. RY (17) C 7 0.00000 2.55370 205. RY (18) C 7 0.00000 6.57289 206. RY (19) C 7 0.00000 0.97426 207. RY (20) C 7 0.00000 3.30184 208. RY (21) C 7 0.00000 2.95040 209. RY (22) C 7 0.00000 3.67464 210. RY ( 1) H 8 0.00066 1.12366 211. RY ( 2) H 8 0.00023 2.66710 212. RY ( 3) H 8 0.00010 1.86117 213. RY ( 4) H 8 0.00006 2.30660 214. RY ( 5) H 8 0.00002 2.18622 215. RY ( 1) H 9 0.00111 1.06222 216. RY ( 2) H 9 0.00017 2.56626 217. RY ( 3) H 9 0.00009 1.85214 218. RY ( 4) H 9 0.00006 2.30639 219. RY ( 5) H 9 0.00002 2.21953 220. RY ( 1) H 10 0.00066 1.12478 221. RY ( 2) H 10 0.00023 2.67379 222. RY ( 3) H 10 0.00009 1.86429 223. RY ( 4) H 10 0.00006 2.30706 224. RY ( 5) H 10 0.00002 2.19001 225. RY ( 1) C 11 0.00302 0.85310 226. RY ( 2) C 11 0.00097 0.85293 227. RY ( 3) C 11 0.00059 1.34464 228. RY ( 4) C 11 0.00028 2.03839 229. RY ( 5) C 11 0.00016 1.28260 230. RY ( 6) C 11 0.00013 1.94963 231. RY ( 7) C 11 0.00008 0.77781 232. RY ( 8) C 11 0.00004 1.63340 233. RY ( 9) C 11 0.00002 0.89110 234. RY (10) C 11 0.00001 2.61774 235. RY (11) C 11 0.00001 1.31453 236. RY (12) C 11 0.00001 6.57579 237. RY (13) C 11 0.00000 7.58652 238. RY (14) C 11 0.00000 3.08355 239. RY (15) C 11 0.00000 3.04730 240. RY (16) C 11 0.00000 8.74984 241. RY (17) C 11 0.00000 4.24376 242. RY (18) C 11 0.00000 3.22640 243. RY (19) C 11 0.00000 1.81554 244. RY (20) C 11 0.00000 2.06811 245. RY (21) C 11 0.00000 3.61233 246. RY (22) C 11 0.00000 3.52990 247. RY ( 1) H 12 0.00086 0.54520 248. RY ( 2) H 12 0.00009 2.36476 249. RY ( 3) H 12 0.00005 2.01060 250. RY ( 4) H 12 0.00003 2.58876 251. RY ( 5) H 12 0.00001 2.02710 252. RY ( 1) H 13 0.00086 0.54520 253. RY ( 2) H 13 0.00009 2.36476 254. RY ( 3) H 13 0.00005 2.01060 255. RY ( 4) H 13 0.00003 2.58876 256. RY ( 5) H 13 0.00001 2.02710 257. RY ( 1) H 14 0.00069 0.65515 258. RY ( 2) H 14 0.00007 2.35355 259. RY ( 3) H 14 0.00002 2.25706 260. RY ( 4) H 14 0.00002 1.92293 261. RY ( 5) H 14 0.00001 2.24066 262. RY ( 1) O 15 0.00374 0.51921 263. RY ( 2) O 15 0.00147 0.94470 264. RY ( 3) O 15 0.00054 0.63401 265. RY ( 4) O 15 0.00013 2.10670 266. RY ( 5) O 15 0.00009 2.48805 267. RY ( 6) O 15 0.00005 2.09316 268. RY ( 7) O 15 0.00004 1.62628 269. RY ( 8) O 15 0.00003 2.75026 270. RY ( 9) O 15 0.00003 1.19237 271. RY (10) O 15 0.00002 2.27077 272. RY (11) O 15 0.00001 2.48915 273. RY (12) O 15 0.00000 4.07081 274. RY (13) O 15 0.00000 5.47954 275. RY (14) O 15 0.00000 5.39063 276. RY (15) O 15 0.00000 36.16845 277. RY (16) O 15 0.00000 4.51685 278. RY (17) O 15 0.00000 2.27881 279. RY (18) O 15 0.00000 6.48243 280. RY (19) O 15 0.00000 6.34442 281. RY (20) O 15 0.00000 5.67286 282. RY (21) O 15 0.00000 14.12638 283. RY (22) O 15 0.00000 9.28849 284. RY ( 1) H 16 0.00106 1.82144 285. RY ( 2) H 16 0.00072 2.00163 286. RY ( 3) H 16 0.00026 2.04230 287. RY ( 4) H 16 0.00011 2.15635 288. RY ( 5) H 16 0.00001 2.30791 289. RY ( 1) H 17 0.00118 0.52769 290. RY ( 2) H 17 0.00007 2.10788 291. RY ( 3) H 17 0.00004 2.07867 292. RY ( 4) H 17 0.00003 2.73679 293. RY ( 5) H 17 0.00001 1.99118 294. RY ( 1) H 18 0.00062 0.67527 295. RY ( 2) H 18 0.00008 2.46938 296. RY ( 3) H 18 0.00003 2.12433 297. RY ( 4) H 18 0.00003 1.90790 298. RY ( 5) H 18 0.00001 2.18184 299. RY ( 1) H 19 0.00118 0.52769 300. RY ( 2) H 19 0.00007 2.10788 301. RY ( 3) H 19 0.00004 2.07867 302. RY ( 4) H 19 0.00003 2.73679 303. RY ( 5) H 19 0.00001 1.99118 ------------------------------- Total Lewis 64.50962 ( 97.7418%) Valence non-Lewis 1.39060 ( 2.1070%) Rydberg non-Lewis 0.09978 ( 0.1512%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4646283 words of 99711869 available 54 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 54 bonding pattern(s); 9 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 187.28 kcal/mol for reference 3 Delocalization list threshold set to 1.26 kcal/mol for reference 4 Delocalization list threshold set to 32.97 kcal/mol for reference 5 Delocalization list threshold set to 77.38 kcal/mol for reference 6 Delocalization list threshold set to 1.33 kcal/mol for reference 7 Delocalization list threshold set to 147.65 kcal/mol for reference 8 Delocalization list threshold set to 10.58 kcal/mol for reference 9 Reference 1: rho*=1.52755, f(w)=0.97192 converged after 111 iterations Reference 2: rho*=1.49038, f(w)=0.97092 converged after 102 iterations Reference 3: rho*=2.07828, f(w)=0.54757 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 4: rho*=2.14304, f(w)=0.96664 converged after 112 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.11740, f(w)=0.68118 converged after 12 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 6: rho*=2.14500, f(w)=0.67638 converged after 9 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 7: rho*=2.10724, f(w)=0.97217 converged after 113 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.14947, f(w)=0.53704 converged after 2 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 9: rho*=2.13616, f(w)=0.90844 converged after 24 iterations Warning: reference structure has lower weight than 7 of the secondaries Multi-ref( 7): D(W)=0.03549, F(W)=0.30938 converged after 218 iterations 7 reference structures have low weight (<35.0% of 19.9%); discarded Multi-ref( 2): D(W)=0.03549, F(W)=0.30937 converged after 203 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49379 1.52755 0.05170 0.97192 0.97955 0.97955 2 0.50621 1.49038 0.04996 0.97092 0.97880 0.97880 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. O 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 ---- --- --- 1. C 1 1 2. C 0 0 3. C 0 0 4. C 0 0 5. C 0 0 6. C 0 0 7. C 0 0 8. H 0 0 9. H 0 0 10. H 0 0 11. C 0 0 12. H 0 0 13. H 0 0 14. H 0 0 15. O 0 0 16. H 0 0 17. H 0 0 18. H 0 0 19. H 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 30.80 2* 29.79 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 3 4.66 ( C 2- C 3), C 2- C 7, ( C 6- C 7), C 6 4 (2) 3.18 ( C 2- C 3), C 3- O 15, C 2, ( O 15) 5 2.69 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4, ( O 15) 6 2.66 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 7 2.60 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 8 2.20 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 9 2.08 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 10 0.46 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 11 0.46 ( C 4- C 5), C 4- C 11, ( C 11- H 13), C 5 12 0.42 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), C 3 13 0.42 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 13), C 3 14 0.41 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, ( O 15) 15 0.39 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 16 0.39 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 17 0.37 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3 18 0.37 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 19 0.36 C 3- C 4, ( C 3- O 15), ( C 4- C 5), O 15 20 0.36 ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15 21 0.35 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 22 0.34 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 7- H 8), C 5 23 0.33 ( C 2- C 3), C 2- C 7, ( C 6- C 7), C 3 24 0.31 C 1- C 2, ( C 1- H 17), ( C 2- C 3), H 17 25 0.31 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 26 0.31 C 1- C 2, ( C 1- H 17), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), H 17 27 0.31 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), H 19 28 0.28 ( C 4- C 5), C 4- C 11, ( C 11- H 12), H 12 29 0.28 ( C 4- C 5), C 4- C 11, ( C 11- H 13), H 13 30 0.27 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), H 12 31 0.27 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 13), H 13 32 0.26 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 33 0.25 ( C 3- C 4), C 3- O 15, ( O 15- H 16), H 16 34 0.25 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 35 0.25 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- H 16), H 16 36 0.25 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 4 37 0.25 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 7 38 0.23 ( C 3- C 4), C 3- O 15, ( O 15- H 16), C 4 39 0.23 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- H 16), C 4 40 0.20 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 41 0.19 C 1- C 2, ( C 1- H 18), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 3 42 0.19 ( C 3- C 4), C 4- C 11, ( C 11- H 14), C 3 43 0.18 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 14), C 3 44 0.17 ( C 1- C 2), C 2- C 7, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 45 0.17 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 46 0.16 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15 47 0.16 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), C 2 48 0.16 ( C 2- C 3), C 2- C 7, C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 3 49 0.16 C 2- C 3, ( C 2- C 7), ( C 3- O 15), O 15 50 0.16 ( C 2- C 3), C 3- C 4, ( C 4- C 11), C 2 51 0.16 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 52 0.15 ( C 2- C 7), C 6- C 7, ( C 6- H 9), H 9 53 0.15 ( C 2- C 3), ( C 2- C 7), C 2, C 7 54 0.15 ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, C 7 55 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 56 0.15 C 4- C 5, ( C 4- C 11), ( C 5- C 6), C 11 57 0.15 C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 58 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 2 59 0.15 ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 2 60 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 11), C 11 61 0.14 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 11), ( C 6- C 7), C 11 62 0.14 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), H 10 63 0.14 ( C 1- C 2), ( C 2- C 7), C 1, C 2 64 0.14 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 65 0.14 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), C 11 66 0.14 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 67 0.13 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), H 8 68 0.13 ( C 1- C 2), ( C 2- C 3), C 1, C 2 69 0.13 ( C 2- C 7), ( C 7- H 8), C 7, H 8 70 0.13 ( C 1- C 2), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1, C 2 71 0.13 ( C 2- C 3), C 2- C 7, C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 72 0.13 ( C 1- C 2), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1, C 2 73 0.13 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 7, H 8 74 0.13 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 75 0.13 ( C 1- C 2), C 2- C 7, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1 76 0.12 ( C 3- C 4), ( C 4- C 11), C 4, C 11 77 0.11 ( C 2- C 3), C 2- C 7, ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), C 4, C 11 78 0.10 C 3- C 4, ( C 3- O 15), ( C 4- C 11), O 15 79-141 3.83 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0095 1.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0145 0.0825 1.4203 0.0000 0.0000 0.0000 1.4395 0.0000 0.0000 c 0.9644 --- 1.3684 0.0000 0.0000 0.0000 1.3721 0.0000 0.0000 i 0.0501 --- 0.0519 0.0000 0.0000 0.0000 0.0674 0.0000 0.0000 3. C t 0.0000 1.4203 0.0355 1.4113 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3684 --- 1.3570 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0519 --- 0.0543 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4113 0.0729 1.4549 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3570 --- 1.3955 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0543 --- 0.0594 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4549 0.0478 1.4636 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3955 --- 1.4119 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0594 --- 0.0517 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4636 0.0562 1.4766 0.0000 0.9839 c 0.0000 0.0000 0.0000 0.0000 1.4119 --- 1.4188 0.0000 0.7740 i 0.0000 0.0000 0.0000 0.0000 0.0517 --- 0.0578 0.0000 0.2099 7. C t 0.0000 1.4395 0.0000 0.0000 0.0000 1.4766 0.0534 0.9834 0.0000 c 0.0000 1.3721 0.0000 0.0000 0.0000 1.4188 --- 0.7762 0.0000 i 0.0000 0.0674 0.0000 0.0000 0.0000 0.0578 --- 0.2072 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0086 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7762 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9839 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7740 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2099 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9828 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7746 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2082 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 1.0152 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9498 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0654 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 1.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9859 0.9961 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7788 0.7728 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2071 0.2232 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0580 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6492 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4088 0.0000 0.0000 0.0000 4. C t 0.0000 1.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0093 0.9855 0.9855 0.9963 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7700 0.7700 0.7913 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2155 0.2155 0.2050 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9855 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7700 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2155 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9855 0.0000 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7700 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2155 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7913 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2050 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9496 0.9904 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.5072 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.4831 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9904 0.0050 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5072 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4831 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 ---- ------ 1. C t 0.9859 c 0.7788 i 0.2071 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. C t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. O t 0.0000 c 0.0000 i 0.0000 16. H t 0.0000 c 0.0000 i 0.0000 17. H t 0.0000 c 0.0000 i 0.0000 18. H t 0.0000 c 0.0000 i 0.0000 19. H t 0.0062 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9824 3.2949 0.6875 2. C 3.8743 3.7049 0.1693 3. C 3.8896 3.3746 0.5150 4. C 3.8814 3.7023 0.1791 5. C 3.9014 3.5821 0.3193 6. C 3.9241 3.6047 0.3195 7. C 3.8994 3.5671 0.3323 8. H 0.9834 0.7762 0.2072 9. H 0.9839 0.7740 0.2099 10. H 0.9828 0.7746 0.2082 11. C 3.9824 3.2811 0.7013 12. H 0.9855 0.7700 0.2155 13. H 0.9855 0.7700 0.2155 14. H 0.9963 0.7913 0.2050 15. O 2.0484 1.1564 0.8920 16. H 0.9904 0.5072 0.4831 17. H 0.9859 0.7788 0.2071 18. H 0.9961 0.7728 0.2232 19. H 0.9859 0.7788 0.2071 $NRTSTR STR ! Wgt = 30.80% LONE 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 END END STR ! Wgt = 29.79% LONE 15 2 END BOND S 1 2 S 1 17 S 1 18 S 1 19 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 END END $END Maximum scratch memory used by NBO was 4859241 words Maximum scratch memory used by G09NBO was 509128 words Read Unf file /scratch/webmo-13362/124632/Gau-7788.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 2,6-dimethylphenol NAtoms= 19 NBasis= 303 NBsUse= 303 ICharg= 0 Multip= 1 NE= 66 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 19 LenBuf= 4000 N= 19 0 0 0 0 Recovered energy= -386.050751143 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C8H10O1\ZDANOVSKAIA\26-Ma y-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=C onnectivity\\8. 2,6-dimethylphenol\\0,1\C\C,1,1.505088302\C,2,1.394579 094,1,120.1682444\C,3,1.394944606,2,122.0897189,1,180.,0\C,4,1.3886158 17,3,117.99177,2,0.,0\C,5,1.388772694,4,121.2206889,3,0.,0\C,2,1.39147 6089,3,118.1251466,4,0.,0\H,7,1.084056136,2,118.9109835,3,180.,0\H,6,1 .082077456,5,120.2576003,4,180.,0\H,5,1.084072063,6,119.9646534,7,180. ,0\C,4,1.501781032,5,122.5500636,6,180.,0\H,11,1.091750584,4,110.83768 56,5,120.8231562,0\H,11,1.091750584,4,110.8376856,5,-120.8231562,0\H,1 1,1.089225549,4,110.6964258,5,0.,0\O,3,1.367780749,4,116.2504385,5,180 .,0\H,15,0.961261503,3,109.8697002,4,180.,0\H,1,1.094733063,2,111.7102 26,3,60.47549636,0\H,1,1.088622351,2,110.6294408,3,180.,0\H,1,1.094733 063,2,111.710226,3,-60.47549636,0\\Version=EM64L-G09RevD.01\State=1-A' \HF=-386.0507511\RMSD=5.890e-09\Dipole=-0.1669736,0.,-0.553478\Quadrup ole=-0.972853,-4.0495569,5.0224098,0.,0.0152446,0.\PG=CS [SG(C8H6O1),X (H4)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 17 minutes 15.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 12:07:08 2017.