Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124690/Gau-5881.inp" -scrdir="/scratch/webmo-13362/124690/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5882. 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 30-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-dimethylphenoxide ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 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 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.50093 B2 1.4399 B3 1.4399 B4 1.38372 B5 1.39612 B6 1.38372 B7 1.08876 B8 1.0832 B9 1.08876 B10 1.50093 B11 1.09434 B12 1.09434 B13 1.09359 B14 1.26791 B15 1.09434 B16 1.09359 B17 1.09434 A1 116.66049 A2 115.93062 A3 121.03114 A4 122.02768 A5 121.03114 A6 118.63646 A7 121.02413 A8 119.33586 A9 122.30837 A10 110.70665 A11 110.70665 A12 111.3459 A13 122.03469 A14 110.70665 A15 111.3459 A16 110.70665 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 121.62517 D10 -121.62517 D11 0. D12 180. D13 58.37483 D14 180. D15 -58.37483 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 1.500934 3 6 0 1.286813 0.000000 2.147022 4 6 0 1.268471 0.000000 3.586808 5 6 0 0.073788 0.000000 4.284960 6 6 0 -1.162659 0.000000 3.636607 7 6 0 -1.169499 0.000000 2.240500 8 1 0 -2.121244 0.000000 1.711740 9 1 0 -2.088159 0.000000 4.199427 10 1 0 0.105419 0.000000 5.373264 11 6 0 2.601140 0.000000 4.277313 12 1 0 3.191640 -0.871636 3.978739 13 1 0 3.191640 0.871636 3.978739 14 1 0 2.485985 0.000000 5.364825 15 8 0 2.370132 0.000000 1.488229 16 1 0 0.536762 -0.871636 -0.386942 17 1 0 -1.018571 0.000000 -0.398065 18 1 0 0.536762 0.871636 -0.386942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.503117 1.439902 0.000000 4 C 3.804499 2.441288 1.439902 0.000000 5 C 4.285595 2.785003 2.458090 1.383721 0.000000 6 C 3.817943 2.431640 2.866841 2.431640 1.396124 7 C 2.527364 1.383721 2.458090 2.785003 2.392818 8 H 2.725753 2.131693 3.435743 3.873765 3.382252 9 H 4.689946 3.412077 3.950038 3.412077 2.163638 10 H 5.374298 3.873765 3.435743 2.131693 1.088764 11 C 5.006130 3.804499 2.503117 1.500934 2.527364 12 H 5.174619 4.133501 2.782679 2.147542 3.251849 13 H 5.174619 4.133501 2.782679 2.147542 3.251849 14 H 5.912822 4.594537 3.433987 2.154921 2.642878 15 O 2.798634 2.370166 1.267907 2.370166 3.618687 16 H 1.094343 2.147542 2.782679 4.133501 4.775014 17 H 1.093592 2.154921 3.433987 4.594537 4.808739 18 H 1.094343 2.147542 2.782679 4.133501 4.775014 6 7 8 9 10 6 C 0.000000 7 C 1.396124 0.000000 8 H 2.150349 1.088764 0.000000 9 H 1.083197 2.163638 2.487907 0.000000 10 H 2.150349 3.382252 4.285416 2.487907 0.000000 11 C 3.817943 4.285595 5.374298 4.689946 2.725753 12 H 4.453844 4.775014 5.841727 5.355813 3.497029 13 H 4.453844 4.775014 5.841727 5.355813 3.497029 14 H 4.037244 4.808739 5.879761 4.720270 2.380580 15 O 4.134748 3.618687 4.496934 5.217945 4.496934 16 H 4.453844 3.251849 3.497029 5.355813 5.841727 17 H 4.037244 2.642878 2.380580 4.720270 5.879761 18 H 4.453844 3.251849 3.497029 5.355813 5.841727 11 12 13 14 15 11 C 0.000000 12 H 1.094343 0.000000 13 H 1.094343 1.743272 0.000000 14 H 1.093592 1.782957 1.782957 0.000000 15 O 2.798634 2.763559 2.763559 3.878326 0.000000 16 H 5.174619 5.109554 5.398754 6.135311 2.763559 17 H 5.912822 6.135311 6.135311 6.744836 3.878326 18 H 5.174619 5.398754 5.109554 6.135311 2.763559 16 17 18 16 H 0.000000 17 H 1.782957 0.000000 18 H 1.743272 1.782957 0.000000 Stoichiometry C8H9O(1-) Framework group C2V[C2(HCCO),SGV(C6H4),X(H4)] Deg. of freedom 16 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 2.503065 0.780875 2 6 0 0.000000 1.220644 0.001003 3 6 0 0.000000 0.000000 0.764774 4 6 0 0.000000 -1.220644 0.001003 5 6 0 0.000000 -1.196409 -1.382506 6 6 0 0.000000 0.000000 -2.102067 7 6 0 0.000000 1.196409 -1.382506 8 1 0 0.000000 2.142708 -1.920953 9 1 0 0.000000 0.000000 -3.185264 10 1 0 0.000000 -2.142708 -1.920953 11 6 0 0.000000 -2.503065 0.780875 12 1 0 0.871636 -2.554777 1.440544 13 1 0 -0.871636 -2.554777 1.440544 14 1 0 0.000000 -3.372418 0.117423 15 8 0 0.000000 0.000000 2.032681 16 1 0 0.871636 2.554777 1.440544 17 1 0 0.000000 3.372418 0.117423 18 1 0 -0.871636 2.554777 1.440544 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3424559 1.7919076 1.0279118 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 **** There are 128 symmetry adapted cartesian basis functions of A1 symmetry. There are 38 symmetry adapted cartesian basis functions of A2 symmetry. There are 51 symmetry adapted cartesian basis functions of B1 symmetry. There are 98 symmetry adapted cartesian basis functions of B2 symmetry. There are 116 symmetry adapted basis functions of A1 symmetry. There are 38 symmetry adapted basis functions of A2 symmetry. There are 51 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.0111435847 Hartrees. NAtoms= 18 NActive= 18 NUniq= 10 SFac= 3.24D+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= 297 RedAO= T EigKep= 2.87D-06 NBF= 116 38 51 92 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 116 38 51 92 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 (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -385.485852462 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.36927 -10.40031 -10.37322 -10.37322 -10.37006 Alpha occ. eigenvalues -- -10.37005 -10.35787 -10.35711 -10.35709 -0.91309 Alpha occ. eigenvalues -- -0.77221 -0.71074 -0.67013 -0.60514 -0.59211 Alpha occ. eigenvalues -- -0.48606 -0.47944 -0.39352 -0.38007 -0.33445 Alpha occ. eigenvalues -- -0.33398 -0.31710 -0.31337 -0.30107 -0.29003 Alpha occ. eigenvalues -- -0.27580 -0.25250 -0.23423 -0.23410 -0.20643 Alpha occ. eigenvalues -- -0.12519 -0.11326 -0.05229 Alpha virt. eigenvalues -- 0.12502 0.13150 0.13666 0.14691 0.16410 Alpha virt. eigenvalues -- 0.16568 0.16672 0.18175 0.18346 0.19276 Alpha virt. eigenvalues -- 0.20550 0.20558 0.20867 0.22021 0.22105 Alpha virt. eigenvalues -- 0.24916 0.24962 0.25154 0.25560 0.26667 Alpha virt. eigenvalues -- 0.27590 0.27690 0.28838 0.30002 0.30066 Alpha virt. eigenvalues -- 0.31299 0.32527 0.32778 0.34324 0.34914 Alpha virt. eigenvalues -- 0.35044 0.35369 0.35970 0.36086 0.36695 Alpha virt. eigenvalues -- 0.36920 0.38451 0.39137 0.39675 0.40776 Alpha virt. eigenvalues -- 0.41829 0.42123 0.43322 0.45063 0.47605 Alpha virt. eigenvalues -- 0.48576 0.48690 0.50149 0.50573 0.51687 Alpha virt. eigenvalues -- 0.53510 0.54870 0.55898 0.58062 0.59133 Alpha virt. eigenvalues -- 0.59254 0.62226 0.66724 0.69326 0.69411 Alpha virt. eigenvalues -- 0.70555 0.70782 0.71920 0.72691 0.73389 Alpha virt. eigenvalues -- 0.73538 0.74625 0.76354 0.77634 0.77813 Alpha virt. eigenvalues -- 0.77818 0.80292 0.81833 0.81977 0.82238 Alpha virt. eigenvalues -- 0.82473 0.83625 0.84910 0.86757 0.86910 Alpha virt. eigenvalues -- 0.88248 0.90060 0.90751 0.91068 0.92103 Alpha virt. eigenvalues -- 0.93499 0.94043 0.95668 0.97714 0.98489 Alpha virt. eigenvalues -- 0.99771 1.01215 1.01217 1.03487 1.05014 Alpha virt. eigenvalues -- 1.05629 1.06799 1.08240 1.10235 1.12543 Alpha virt. eigenvalues -- 1.14526 1.17291 1.19507 1.19900 1.22642 Alpha virt. eigenvalues -- 1.26721 1.27322 1.27437 1.32135 1.33833 Alpha virt. eigenvalues -- 1.37012 1.37643 1.38477 1.39259 1.39538 Alpha virt. eigenvalues -- 1.39740 1.43283 1.43356 1.46773 1.49466 Alpha virt. eigenvalues -- 1.49969 1.51161 1.51778 1.52571 1.54003 Alpha virt. eigenvalues -- 1.56070 1.56523 1.62216 1.62436 1.63513 Alpha virt. eigenvalues -- 1.66172 1.66686 1.67923 1.70826 1.71592 Alpha virt. eigenvalues -- 1.78505 1.79747 1.83668 1.89103 1.89146 Alpha virt. eigenvalues -- 1.92480 1.95288 1.96565 1.97848 2.00325 Alpha virt. eigenvalues -- 2.02482 2.05789 2.09854 2.15987 2.16290 Alpha virt. eigenvalues -- 2.19602 2.19941 2.23490 2.24737 2.34623 Alpha virt. eigenvalues -- 2.37551 2.39471 2.39839 2.40090 2.44815 Alpha virt. eigenvalues -- 2.46205 2.50458 2.52041 2.52514 2.54867 Alpha virt. eigenvalues -- 2.55015 2.62195 2.64432 2.74948 2.75166 Alpha virt. eigenvalues -- 2.84036 2.84215 2.85791 2.86562 2.88763 Alpha virt. eigenvalues -- 2.89574 2.90869 2.93141 2.93584 2.93623 Alpha virt. eigenvalues -- 3.00749 3.08080 3.08235 3.10878 3.11150 Alpha virt. eigenvalues -- 3.11662 3.18589 3.28448 3.28661 3.30939 Alpha virt. eigenvalues -- 3.32874 3.37310 3.37926 3.38486 3.38742 Alpha virt. eigenvalues -- 3.43105 3.45553 3.47693 3.48318 3.48398 Alpha virt. eigenvalues -- 3.48914 3.50449 3.54791 3.60236 3.60503 Alpha virt. eigenvalues -- 3.62586 3.64515 3.66442 3.66845 3.67223 Alpha virt. eigenvalues -- 3.69732 3.70737 3.76232 3.76421 3.77152 Alpha virt. eigenvalues -- 3.78191 3.78537 3.81730 3.84974 3.85501 Alpha virt. eigenvalues -- 3.85948 3.92321 3.92522 3.96621 3.98186 Alpha virt. eigenvalues -- 3.98689 4.02380 4.03567 4.05519 4.10683 Alpha virt. eigenvalues -- 4.14797 4.22847 4.24126 4.27595 4.28542 Alpha virt. eigenvalues -- 4.34690 4.37991 4.38836 4.41370 4.51410 Alpha virt. eigenvalues -- 4.53109 4.66333 4.80148 4.82259 5.02566 Alpha virt. eigenvalues -- 5.03680 5.39697 5.44122 5.78482 6.33857 Alpha virt. eigenvalues -- 7.07094 7.13649 7.27404 7.49688 7.52478 Alpha virt. eigenvalues -- 23.92385 24.19366 24.20676 24.32550 24.35270 Alpha virt. eigenvalues -- 24.43199 24.44681 24.48848 50.43523 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.36927 -10.40031 -10.37322 -10.37322 -10.37006 1 1 C 1S 0.00000 -0.00012 0.39889 0.39889 0.00020 2 2S 0.00001 -0.00004 0.32772 0.32776 0.00021 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00002 -0.00016 0.00015 0.00012 0.00000 5 2PZ -0.00004 0.00013 -0.00003 -0.00008 -0.00009 6 3S -0.00015 -0.00075 0.01073 0.01030 -0.00040 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00006 0.00127 -0.00109 -0.00058 0.00018 9 3PZ 0.00030 -0.00041 -0.00030 0.00012 0.00048 10 4S 0.00479 0.00328 -0.00010 -0.00510 0.00317 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00185 0.00054 -0.00003 0.00157 -0.00157 13 4PZ -0.00051 -0.00284 0.00045 0.00147 -0.00040 14 5S -0.00297 0.01187 -0.01255 -0.03734 0.00712 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00079 -0.00181 0.00292 0.00657 -0.00073 17 5PZ 0.00000 -0.00089 0.00078 0.00425 -0.00117 18 6D 0 0.00001 -0.00005 0.00002 0.00001 -0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00004 -0.00008 0.00007 0.00005 -0.00008 21 6D+2 0.00001 0.00010 -0.00007 -0.00008 0.00006 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00022 0.00134 -0.00003 -0.00012 -0.00049 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00013 -0.00030 0.00030 -0.00015 -0.00071 26 7D+2 0.00017 -0.00011 0.00077 0.00064 -0.00073 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00001 0.00395 0.00543 0.00544 0.01231 29 2S 0.00004 0.00322 0.00436 0.00436 0.01025 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY -0.00001 -0.00044 0.00023 0.00037 -0.00001 32 2PZ 0.00003 0.00033 0.00014 0.00020 -0.00051 33 3S -0.00051 0.00075 0.00151 0.00154 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00018 0.00070 0.00010 -0.00073 0.00028 36 3PZ -0.00025 -0.00083 -0.00011 -0.00043 0.00152 37 4S 0.01108 0.00315 0.00494 -0.00471 -0.00204 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00870 -0.00669 -0.00322 0.00404 -0.00234 40 4PZ -0.00729 0.00105 -0.00046 0.00308 -0.00454 41 5S -0.00084 0.03648 0.05225 0.01552 0.02349 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY -0.00190 -0.01584 -0.00440 0.03328 -0.01165 44 5PZ 0.00645 -0.01046 -0.00074 -0.01627 -0.00159 45 6D 0 0.00004 0.00000 -0.00007 -0.00005 0.00003 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00001 -0.00022 0.00033 0.00022 -0.00002 48 6D+2 0.00006 -0.00007 -0.00012 -0.00019 0.00002 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 -0.00062 0.00069 0.00273 0.00058 -0.00329 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00046 0.00381 -0.00561 -0.00292 0.00053 53 7D+2 -0.00063 0.00117 0.00193 0.00129 -0.00060 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00002 0.56415 0.00007 0.00000 -0.00013 56 2S -0.00010 0.46351 0.00016 0.00000 -0.00002 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00020 0.00000 59 2PZ 0.00013 0.00010 -0.00006 0.00000 -0.00020 60 3S 0.00096 0.01665 -0.00174 0.00000 -0.00100 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00000 0.00000 0.00000 -0.00155 0.00000 63 3PZ 0.00089 0.00103 0.00107 0.00000 0.00135 64 4S -0.00153 -0.01339 -0.00171 0.00000 0.00616 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY 0.00000 0.00000 0.00000 0.00067 0.00000 67 4PZ 0.01727 0.00867 0.00589 0.00000 0.00371 68 5S -0.01424 -0.04882 -0.05120 0.00000 -0.04537 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.02891 0.00000 71 5PZ 0.00033 0.01372 0.01307 0.00000 0.00927 72 6D 0 0.00015 0.00067 -0.00018 0.00000 0.00006 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00005 0.00000 75 6D+2 0.00011 -0.00042 0.00010 0.00000 0.00021 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 -0.00074 0.00009 0.00628 0.00000 -0.00122 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 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0.00000 0.00000 0.00000 0.00000 0.00000 290 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 291 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 292 18 H 1S -0.00026 -0.00001 -0.00039 -0.00003 0.00000 293 2S -0.00109 0.00013 -0.00145 -0.00007 0.00000 294 3S -0.00086 0.00101 -0.00066 0.00000 0.00000 295 4PX -0.00001 0.00000 -0.00002 0.00000 0.00000 296 4PY 0.00000 0.00001 0.00004 0.00000 0.00000 297 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 271 272 273 274 275 271 6D+1 0.00009 272 6D-1 0.00000 0.00008 273 6D+2 0.00000 0.00000 0.00000 274 6D-2 0.00000 0.00000 0.00000 0.00000 275 7D 0 0.00000 0.00000 0.00000 0.00000 0.00096 276 7D+1 0.00018 0.00000 0.00000 0.00000 0.00000 277 7D-1 0.00000 0.00012 0.00000 0.00000 0.00000 278 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 279 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 280 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 281 2S 0.00000 0.00000 0.00000 0.00000 0.00000 282 3S 0.00000 0.00000 0.00000 0.00000 0.00000 283 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 284 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 285 4PZ 0.00000 0.00000 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 0.00000 288 3S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 276 277 278 279 280 276 7D+1 0.00171 277 7D-1 0.00000 0.00085 278 7D+2 0.00000 0.00000 0.00001 279 7D-2 0.00000 0.00000 0.00000 0.00001 280 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.08194 281 2S 0.00000 0.00000 0.00000 0.00000 0.07866 282 3S 0.00000 0.00000 0.00000 0.00001 0.01602 283 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 284 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 285 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 286 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 287 2S 0.00000 0.00000 0.00000 0.00000 -0.00061 288 3S 0.00000 0.00001 0.00000 0.00000 -0.00268 289 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 290 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 291 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002 292 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 293 2S 0.00000 0.00000 0.00000 0.00000 -0.00062 294 3S 0.00000 0.00000 0.00000 0.00001 -0.00230 295 4PX 0.00000 0.00000 0.00000 0.00000 0.00005 296 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 297 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 281 282 283 284 285 281 2S 0.15300 282 3S 0.04941 0.03555 283 4PX 0.00000 0.00000 0.00072 284 4PY 0.00000 0.00000 0.00000 0.00019 285 4PZ 0.00000 0.00000 0.00000 0.00000 0.00057 286 17 H 1S -0.00058 -0.00208 -0.00001 0.00002 0.00002 287 2S -0.00425 -0.00761 -0.00010 0.00020 0.00015 288 3S -0.00952 -0.00746 -0.00017 0.00011 -0.00002 289 4PX 0.00023 0.00011 0.00000 0.00000 0.00001 290 4PY -0.00009 -0.00012 0.00000 0.00000 0.00001 291 4PZ 0.00015 -0.00003 0.00001 0.00001 0.00001 292 18 H 1S -0.00062 -0.00230 0.00005 0.00000 0.00000 293 2S -0.00457 -0.00901 0.00036 0.00000 0.00000 294 3S -0.00901 -0.01094 0.00000 0.00000 0.00000 295 4PX 0.00036 0.00000 0.00006 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 286 287 288 289 290 286 17 H 1S 0.08277 287 2S 0.07944 0.15411 288 3S 0.01955 0.05833 0.04439 289 4PX 0.00000 0.00000 0.00000 0.00020 290 4PY 0.00000 0.00000 0.00000 0.00000 0.00076 291 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 292 18 H 1S -0.00001 -0.00061 -0.00268 0.00002 -0.00001 293 2S -0.00058 -0.00425 -0.00952 0.00023 -0.00009 294 3S -0.00208 -0.00761 -0.00746 0.00011 -0.00012 295 4PX -0.00001 -0.00010 -0.00017 0.00000 0.00000 296 4PY 0.00002 0.00020 0.00011 0.00000 0.00000 297 4PZ 0.00002 0.00015 -0.00002 0.00001 0.00001 291 292 293 294 295 291 4PZ 0.00048 292 18 H 1S 0.00002 0.08194 293 2S 0.00015 0.07866 0.15300 294 3S -0.00003 0.01602 0.04941 0.03555 295 4PX 0.00001 0.00000 0.00000 0.00000 0.00072 296 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 297 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 296 297 296 4PY 0.00019 297 4PZ 0.00000 0.00057 Gross orbital populations: 1 1 1 C 1S 1.10513 2 2S 0.88565 3 2PX 0.21458 4 2PY 0.20935 5 2PZ 0.21616 6 3S 0.72720 7 3PX 0.50231 8 3PY 0.49733 9 3PZ 0.50634 10 4S 0.52814 11 4PX 0.35727 12 4PY 0.26331 13 4PZ 0.31905 14 5S 0.17111 15 5PX 0.03408 16 5PY -0.00611 17 5PZ 0.04142 18 6D 0 0.00039 19 6D+1 0.00406 20 6D-1 0.00365 21 6D+2 0.00349 22 6D-2 0.00064 23 7D 0 0.00458 24 7D+1 0.01367 25 7D-1 0.01185 26 7D+2 0.00992 27 7D-2 0.01383 28 2 C 1S 1.10523 29 2S 0.88547 30 2PX 0.18195 31 2PY 0.21790 32 2PZ 0.23231 33 3S 0.74557 34 3PX 0.45318 35 3PY 0.51571 36 3PZ 0.53197 37 4S 0.42122 38 4PX 0.35384 39 4PY 0.12384 40 4PZ 0.17435 41 5S -0.73131 42 5PX -0.03646 43 5PY -0.18686 44 5PZ -0.15676 45 6D 0 0.00491 46 6D+1 0.00177 47 6D-1 0.00535 48 6D+2 0.00217 49 6D-2 0.00111 50 7D 0 0.01121 51 7D+1 0.02871 52 7D-1 0.02523 53 7D+2 0.01280 54 7D-2 0.01803 55 3 C 1S 1.10544 56 2S 0.88518 57 2PX 0.15278 58 2PY 0.22872 59 2PZ 0.22590 60 3S 0.76477 61 3PX 0.39902 62 3PY 0.54410 63 3PZ 0.48355 64 4S 0.32643 65 4PX 0.27811 66 4PY 0.02418 67 4PZ -0.11257 68 5S 0.66040 69 5PX 0.08751 70 5PY 0.03332 71 5PZ 0.13186 72 6D 0 0.00843 73 6D+1 0.00710 74 6D-1 0.01382 75 6D+2 0.00221 76 6D-2 0.00122 77 7D 0 0.02034 78 7D+1 0.06790 79 7D-1 0.11359 80 7D+2 0.01064 81 7D-2 0.01915 82 4 C 1S 1.10523 83 2S 0.88547 84 2PX 0.18195 85 2PY 0.21790 86 2PZ 0.23231 87 3S 0.74557 88 3PX 0.45318 89 3PY 0.51571 90 3PZ 0.53197 91 4S 0.42122 92 4PX 0.35384 93 4PY 0.12384 94 4PZ 0.17435 95 5S -0.73131 96 5PX -0.03646 97 5PY -0.18686 98 5PZ -0.15676 99 6D 0 0.00491 100 6D+1 0.00177 101 6D-1 0.00535 102 6D+2 0.00217 103 6D-2 0.00111 104 7D 0 0.01121 105 7D+1 0.02871 106 7D-1 0.02523 107 7D+2 0.01280 108 7D-2 0.01803 109 5 C 1S 1.10525 110 2S 0.88542 111 2PX 0.16990 112 2PY 0.22624 113 2PZ 0.23623 114 3S 0.76063 115 3PX 0.43008 116 3PY 0.51179 117 3PZ 0.53260 118 4S 0.40783 119 4PX 0.37987 120 4PY 0.21831 121 4PZ 0.18801 122 5S 0.29886 123 5PX 0.06286 124 5PY 0.10782 125 5PZ 0.09042 126 6D 0 0.00447 127 6D+1 0.00238 128 6D-1 0.00531 129 6D+2 0.00227 130 6D-2 0.00113 131 7D 0 0.01082 132 7D+1 0.03098 133 7D-1 0.02307 134 7D+2 0.00576 135 7D-2 0.01086 136 6 C 1S 1.10515 137 2S 0.88563 138 2PX 0.18895 139 2PY 0.23322 140 2PZ 0.22002 141 3S 0.74227 142 3PX 0.46910 143 3PY 0.52627 144 3PZ 0.49782 145 4S 0.45366 146 4PX 0.41799 147 4PY 0.15335 148 4PZ 0.23752 149 5S -0.01600 150 5PX 0.04167 151 5PY 0.03970 152 5PZ 0.00239 153 6D 0 0.00390 154 6D+1 0.00069 155 6D-1 0.00529 156 6D+2 0.00283 157 6D-2 0.00200 158 7D 0 0.01086 159 7D+1 0.00488 160 7D-1 0.00718 161 7D+2 0.00994 162 7D-2 0.02710 163 7 C 1S 1.10525 164 2S 0.88542 165 2PX 0.16990 166 2PY 0.22624 167 2PZ 0.23623 168 3S 0.76063 169 3PX 0.43008 170 3PY 0.51179 171 3PZ 0.53260 172 4S 0.40783 173 4PX 0.37987 174 4PY 0.21831 175 4PZ 0.18801 176 5S 0.29886 177 5PX 0.06286 178 5PY 0.10782 179 5PZ 0.09042 180 6D 0 0.00447 181 6D+1 0.00238 182 6D-1 0.00531 183 6D+2 0.00227 184 6D-2 0.00113 185 7D 0 0.01082 186 7D+1 0.03098 187 7D-1 0.02307 188 7D+2 0.00576 189 7D-2 0.01086 190 8 H 1S 0.28129 191 2S 0.50770 192 3S 0.11155 193 4PX 0.00558 194 4PY 0.01172 195 4PZ 0.00533 196 9 H 1S 0.28121 197 2S 0.51470 198 3S 0.11016 199 4PX 0.00739 200 4PY 0.00260 201 4PZ 0.01454 202 10 H 1S 0.28129 203 2S 0.50770 204 3S 0.11155 205 4PX 0.00558 206 4PY 0.01172 207 4PZ 0.00533 208 11 C 1S 1.10513 209 2S 0.88565 210 2PX 0.21458 211 2PY 0.20935 212 2PZ 0.21616 213 3S 0.72720 214 3PX 0.50231 215 3PY 0.49733 216 3PZ 0.50634 217 4S 0.52814 218 4PX 0.35727 219 4PY 0.26331 220 4PZ 0.31905 221 5S 0.17111 222 5PX 0.03408 223 5PY -0.00611 224 5PZ 0.04142 225 6D 0 0.00039 226 6D+1 0.00406 227 6D-1 0.00365 228 6D+2 0.00349 229 6D-2 0.00064 230 7D 0 0.00458 231 7D+1 0.01367 232 7D-1 0.01185 233 7D+2 0.00992 234 7D-2 0.01383 235 12 H 1S 0.27695 236 2S 0.47099 237 3S 0.08252 238 4PX 0.00949 239 4PY 0.00369 240 4PZ 0.00760 241 13 H 1S 0.27695 242 2S 0.47099 243 3S 0.08252 244 4PX 0.00949 245 4PY 0.00369 246 4PZ 0.00760 247 14 H 1S 0.28028 248 2S 0.47876 249 3S 0.11213 250 4PX 0.00407 251 4PY 0.00962 252 4PZ 0.00699 253 15 O 1S 1.08665 254 2S 0.90785 255 2PX 0.30049 256 2PY 0.37050 257 2PZ 0.28191 258 3S 0.98229 259 3PX 0.63967 260 3PY 0.75682 261 3PZ 0.61784 262 4S 0.98020 263 4PX 0.57906 264 4PY 0.64007 265 4PZ 0.37610 266 5S 0.07459 267 5PX 0.04004 268 5PY 0.05809 269 5PZ -0.02028 270 6D 0 0.00177 271 6D+1 0.00055 272 6D-1 0.00044 273 6D+2 0.00000 274 6D-2 0.00000 275 7D 0 0.00810 276 7D+1 0.00962 277 7D-1 0.00540 278 7D+2 0.00003 279 7D-2 0.00000 280 16 H 1S 0.27695 281 2S 0.47099 282 3S 0.08252 283 4PX 0.00949 284 4PY 0.00369 285 4PZ 0.00760 286 17 H 1S 0.28028 287 2S 0.47876 288 3S 0.11213 289 4PX 0.00407 290 4PY 0.00962 291 4PZ 0.00699 292 18 H 1S 0.27695 293 2S 0.47099 294 3S 0.08252 295 4PX 0.00949 296 4PY 0.00369 297 4PZ 0.00760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.905070 -0.064837 -0.197174 -1.156317 0.394166 0.056553 2 C -0.064837 9.544397 -2.256113 0.050801 0.188303 0.507593 3 C -0.197174 -2.256113 11.024594 -2.256113 0.710958 -1.303185 4 C -1.156317 0.050801 -2.256113 9.544397 -1.650025 0.507593 5 C 0.394166 0.188303 0.710958 -1.650025 7.628879 -0.039645 6 C 0.056553 0.507593 -1.303185 0.507593 -0.039645 6.105883 7 C -0.228420 -1.650025 0.710958 0.188303 -0.544860 -0.039645 8 H 0.058304 0.064610 -0.026189 -0.048917 0.048404 0.029136 9 H 0.002070 -0.017816 0.013373 -0.017816 0.029613 0.293518 10 H -0.006181 -0.048917 -0.026189 0.064610 0.192324 0.029136 11 C -0.270612 -1.156317 -0.197174 -0.064837 -0.228420 0.056553 12 H 0.000899 -0.010585 0.072173 -0.057625 -0.042145 -0.005957 13 H 0.000899 -0.010585 0.072173 -0.057625 -0.042145 -0.005957 14 H 0.000190 0.022919 -0.108344 -0.187517 0.129959 0.030292 15 O -0.140159 0.081784 0.213356 0.081784 -0.070879 0.033120 16 H 0.407567 -0.057625 0.072173 -0.010585 0.001576 -0.005957 17 H 0.468834 -0.187517 -0.108344 0.022919 0.001541 0.030292 18 H 0.407567 -0.057625 0.072173 -0.010585 0.001576 -0.005957 7 8 9 10 11 12 1 C -0.228420 0.058304 0.002070 -0.006181 -0.270612 0.000899 2 C -1.650025 0.064610 -0.017816 -0.048917 -1.156317 -0.010585 3 C 0.710958 -0.026189 0.013373 -0.026189 -0.197174 0.072173 4 C 0.188303 -0.048917 -0.017816 0.064610 -0.064837 -0.057625 5 C -0.544860 0.048404 0.029613 0.192324 -0.228420 -0.042145 6 C -0.039645 0.029136 0.293518 0.029136 0.056553 -0.005957 7 C 7.628879 0.192324 0.029613 0.048404 0.394166 0.001576 8 H 0.192324 0.616018 -0.005469 -0.000682 -0.006181 -0.000002 9 H 0.029613 -0.005469 0.606947 -0.005469 0.002070 0.000016 10 H 0.048404 -0.000682 -0.005469 0.616018 0.058304 0.000344 11 C 0.394166 -0.006181 0.002070 0.058304 6.905070 0.407567 12 H 0.001576 -0.000002 0.000016 0.000344 0.407567 0.560132 13 H 0.001576 -0.000002 0.000016 0.000344 0.407567 -0.038486 14 H 0.001541 0.000004 -0.000057 0.001934 0.468834 -0.034244 15 O -0.070879 -0.000819 0.000012 -0.000819 -0.140159 -0.002427 16 H -0.042145 0.000344 0.000016 -0.000002 0.000899 0.000015 17 H 0.129959 0.001934 -0.000057 0.000004 0.000190 -0.000001 18 H -0.042145 0.000344 0.000016 -0.000002 0.000899 -0.000004 13 14 15 16 17 18 1 C 0.000899 0.000190 -0.140159 0.407567 0.468834 0.407567 2 C -0.010585 0.022919 0.081784 -0.057625 -0.187517 -0.057625 3 C 0.072173 -0.108344 0.213356 0.072173 -0.108344 0.072173 4 C -0.057625 -0.187517 0.081784 -0.010585 0.022919 -0.010585 5 C -0.042145 0.129959 -0.070879 0.001576 0.001541 0.001576 6 C -0.005957 0.030292 0.033120 -0.005957 0.030292 -0.005957 7 C 0.001576 0.001541 -0.070879 -0.042145 0.129959 -0.042145 8 H -0.000002 0.000004 -0.000819 0.000344 0.001934 0.000344 9 H 0.000016 -0.000057 0.000012 0.000016 -0.000057 0.000016 10 H 0.000344 0.001934 -0.000819 -0.000002 0.000004 -0.000002 11 C 0.407567 0.468834 -0.140159 0.000899 0.000190 0.000899 12 H -0.038486 -0.034244 -0.002427 0.000015 -0.000001 -0.000004 13 H 0.560132 -0.034244 -0.002427 -0.000004 -0.000001 0.000015 14 H -0.034244 0.597374 0.003220 -0.000001 -0.000001 -0.000001 15 O -0.002427 0.003220 8.714760 -0.002427 0.003220 -0.002427 16 H -0.000004 -0.000001 -0.002427 0.560132 -0.034244 -0.038486 17 H -0.000001 -0.000001 0.003220 -0.034244 0.597374 -0.034244 18 H 0.000015 -0.000001 -0.002427 -0.038486 -0.034244 0.560132 Mulliken charges: 1 1 C -0.638421 2 C 1.057555 3 C -0.483105 4 C 1.057555 5 C -0.709179 6 C -0.273366 7 C -0.709179 8 H 0.076840 9 H 0.069407 10 H 0.076840 11 C -0.638421 12 H 0.148756 13 H 0.148756 14 H 0.108143 15 O -0.697837 16 H 0.148756 17 H 0.108143 18 H 0.148756 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.232766 2 C 1.057555 3 C -0.483105 4 C 1.057555 5 C -0.632339 6 C -0.203959 7 C -0.632339 11 C -0.232766 15 O -0.697837 Electronic spatial extent (au): = 1187.4148 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9496 Tot= 2.9496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5655 YY= -64.0677 ZZ= -76.1551 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6973 YY= 3.1951 ZZ= -8.8923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.3832 XYY= 0.0000 XXY= 0.0000 XXZ= 9.6536 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.0306 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6149 YYYY= -1035.5637 ZZZZ= -777.9238 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.1015 XXZZ= -143.3135 YYZZ= -281.0146 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.190111435847D+02 E-N=-1.747480123765D+03 KE= 3.839943509730D+02 Symmetry A1 KE= 2.500755735582D+02 Symmetry A2 KE= 4.117449736485D+00 Symmetry B1 KE= 9.931888792385D+00 Symmetry B2 KE= 1.198694388859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.369269 29.227730 2 (A1)--O -10.400307 16.007811 3 (A1)--O -10.373219 16.006990 4 (B2)--O -10.373217 16.007319 5 (A1)--O -10.370062 16.005475 6 (B2)--O -10.370053 16.004722 7 (A1)--O -10.357870 16.006379 8 (B2)--O -10.357106 16.005912 9 (A1)--O -10.357090 16.007281 10 (A1)--O -0.913090 2.482610 11 (A1)--O -0.772209 1.526654 12 (B2)--O -0.710743 1.421373 13 (A1)--O -0.670131 1.489297 14 (B2)--O -0.605135 1.468119 15 (A1)--O -0.592111 1.501571 16 (A1)--O -0.486057 1.511287 17 (B2)--O -0.479439 1.417589 18 (A1)--O -0.393523 1.167893 19 (B2)--O -0.380070 1.249191 20 (A1)--O -0.334447 1.540654 21 (B1)--O -0.333980 0.928379 22 (A2)--O -0.317101 0.942186 23 (A1)--O -0.313369 1.068611 24 (B2)--O -0.301075 1.293305 25 (A1)--O -0.290030 1.788640 26 (B2)--O -0.275799 1.257785 27 (B1)--O -0.252495 1.152632 28 (A1)--O -0.234234 1.698905 29 (B2)--O -0.234103 1.570796 30 (B1)--O -0.206431 1.411553 31 (A2)--O -0.125195 1.116539 32 (B2)--O -0.113265 2.238607 33 (B1)--O -0.052293 1.473381 34 (A1)--V 0.125015 0.159096 35 (B2)--V 0.131498 0.166740 36 (A1)--V 0.136661 0.160550 37 (B2)--V 0.146905 0.147222 38 (A1)--V 0.164098 0.170206 39 (B1)--V 0.165680 0.172407 40 (A2)--V 0.166716 0.313531 41 (A1)--V 0.181751 0.185504 42 (B2)--V 0.183456 0.174284 43 (A1)--V 0.192763 0.180013 44 (A2)--V 0.205497 0.824826 45 (B2)--V 0.205578 0.232875 46 (B1)--V 0.208667 0.804588 47 (B1)--V 0.220212 0.339347 48 (A1)--V 0.221053 0.213427 49 (A2)--V 0.249157 0.554772 50 (B2)--V 0.249616 0.247991 51 (B1)--V 0.251542 0.367401 52 (A1)--V 0.255599 0.281264 53 (B2)--V 0.266673 0.264382 54 (A1)--V 0.275902 0.296752 55 (B1)--V 0.276897 0.621356 56 (B1)--V 0.288381 0.441091 57 (B2)--V 0.300023 0.348130 58 (A1)--V 0.300661 0.377414 59 (A2)--V 0.312991 0.363881 60 (A1)--V 0.325271 0.681975 61 (B2)--V 0.327779 0.349693 62 (A1)--V 0.343237 0.410368 63 (A1)--V 0.349142 0.754917 64 (B2)--V 0.350442 0.635718 65 (B1)--V 0.353688 1.025043 66 (A2)--V 0.359699 0.710859 67 (B2)--V 0.360864 0.474437 68 (B2)--V 0.366954 0.490763 69 (A1)--V 0.369200 0.460617 70 (A1)--V 0.384511 0.761451 71 (B2)--V 0.391369 0.754560 72 (A1)--V 0.396748 0.647885 73 (A1)--V 0.407759 0.771673 74 (B2)--V 0.418286 0.874238 75 (B1)--V 0.421234 1.282691 76 (A1)--V 0.433218 0.849761 77 (B2)--V 0.450626 0.711056 78 (A1)--V 0.476052 0.950181 79 (A1)--V 0.485765 1.210352 80 (B2)--V 0.486895 1.465674 81 (B1)--V 0.501489 0.984349 82 (A1)--V 0.505731 1.333825 83 (A1)--V 0.516872 0.827365 84 (B2)--V 0.535103 0.949527 85 (B2)--V 0.548700 1.078263 86 (A1)--V 0.558976 1.411611 87 (B2)--V 0.580619 1.551512 88 (A2)--V 0.591326 0.869202 89 (B1)--V 0.592544 0.867961 90 (A1)--V 0.622257 1.434554 91 (A1)--V 0.667237 1.687897 92 (B2)--V 0.693260 1.388809 93 (A1)--V 0.694108 1.419275 94 (A1)--V 0.705555 1.655422 95 (B1)--V 0.707824 1.073000 96 (B2)--V 0.719196 1.207308 97 (A1)--V 0.726911 1.726324 98 (B1)--V 0.733886 1.379944 99 (B2)--V 0.735380 1.913520 100 (A2)--V 0.746248 1.410053 101 (B2)--V 0.763543 1.630502 102 (B2)--V 0.776345 1.699757 103 (A2)--V 0.778131 1.614091 104 (B1)--V 0.778178 1.406268 105 (B1)--V 0.802921 1.577198 106 (A1)--V 0.818332 1.617833 107 (A2)--V 0.819766 1.351397 108 (A1)--V 0.822375 1.745656 109 (B1)--V 0.824732 1.656167 110 (A1)--V 0.836246 2.116222 111 (B2)--V 0.849097 2.076166 112 (A1)--V 0.867575 1.598650 113 (A2)--V 0.869103 1.409542 114 (B2)--V 0.882482 1.552899 115 (B1)--V 0.900595 1.578195 116 (B2)--V 0.907510 1.975225 117 (A1)--V 0.910684 1.988696 118 (A1)--V 0.921033 1.804846 119 (B2)--V 0.934986 1.936180 120 (A2)--V 0.940431 1.371432 121 (B1)--V 0.956680 1.372134 122 (A1)--V 0.977144 1.783516 123 (A1)--V 0.984890 2.061025 124 (B2)--V 0.997707 2.004210 125 (A1)--V 1.012149 2.082554 126 (B2)--V 1.012170 1.866727 127 (A1)--V 1.034865 1.979725 128 (A2)--V 1.050138 1.546481 129 (B2)--V 1.056293 2.246751 130 (A1)--V 1.067989 2.298760 131 (B1)--V 1.082396 1.570072 132 (A1)--V 1.102353 2.088962 133 (B2)--V 1.125426 1.627438 134 (A1)--V 1.145264 2.067370 135 (B2)--V 1.172914 1.831191 136 (A1)--V 1.195072 1.741292 137 (A2)--V 1.199004 1.514958 138 (B1)--V 1.226423 1.548033 139 (B1)--V 1.267206 1.732831 140 (A1)--V 1.273216 1.824545 141 (B2)--V 1.274374 1.716974 142 (B2)--V 1.321350 1.735324 143 (A2)--V 1.338334 1.772703 144 (B2)--V 1.370122 1.869809 145 (A1)--V 1.376432 2.163191 146 (A1)--V 1.384775 2.166394 147 (A2)--V 1.392591 1.766294 148 (B1)--V 1.395377 1.809063 149 (B2)--V 1.397399 2.050062 150 (B1)--V 1.432834 2.571547 151 (A1)--V 1.433560 2.176210 152 (A1)--V 1.467726 2.466930 153 (A2)--V 1.494662 2.066738 154 (B2)--V 1.499692 2.231115 155 (B2)--V 1.511609 2.515485 156 (A1)--V 1.517776 2.663208 157 (B1)--V 1.525714 2.089442 158 (A1)--V 1.540029 2.467406 159 (A1)--V 1.560700 2.351977 160 (B2)--V 1.565232 2.644541 161 (B1)--V 1.622160 2.382758 162 (B2)--V 1.624356 2.649224 163 (B2)--V 1.635132 2.702616 164 (A1)--V 1.661724 2.772796 165 (A2)--V 1.666863 2.099643 166 (B1)--V 1.679232 2.124165 167 (A2)--V 1.708264 2.100465 168 (A1)--V 1.715920 2.745158 169 (A1)--V 1.785053 2.823922 170 (B2)--V 1.797469 2.580233 171 (B2)--V 1.836679 2.739316 172 (A1)--V 1.891033 2.889070 173 (B1)--V 1.891461 2.374936 174 (A2)--V 1.924796 2.497931 175 (A1)--V 1.952879 3.212034 176 (B2)--V 1.965646 3.206394 177 (B1)--V 1.978478 2.650962 178 (B2)--V 2.003248 3.416859 179 (A1)--V 2.024825 2.767466 180 (A2)--V 2.057895 2.563036 181 (B2)--V 2.098540 2.905590 182 (A2)--V 2.159866 2.760721 183 (A1)--V 2.162896 3.419261 184 (A1)--V 2.196022 2.980340 185 (B2)--V 2.199409 2.872519 186 (A1)--V 2.234895 3.257182 187 (B1)--V 2.247374 2.896350 188 (B1)--V 2.346225 3.270377 189 (A2)--V 2.375513 3.801524 190 (B1)--V 2.394706 3.653236 191 (A1)--V 2.398395 3.705877 192 (B2)--V 2.400904 3.234313 193 (A1)--V 2.448150 4.373488 194 (B2)--V 2.462054 4.000503 195 (A2)--V 2.504579 3.159330 196 (A1)--V 2.520413 4.066967 197 (B1)--V 2.525135 3.207635 198 (B2)--V 2.548672 4.187762 199 (A1)--V 2.550154 4.113607 200 (B2)--V 2.621949 3.294816 201 (A1)--V 2.644324 3.588911 202 (B2)--V 2.749483 3.698628 203 (A1)--V 2.751663 3.903182 204 (B1)--V 2.840356 4.054728 205 (A2)--V 2.842148 4.024616 206 (B2)--V 2.857907 3.949197 207 (A1)--V 2.865615 4.623771 208 (B2)--V 2.887631 4.272850 209 (A1)--V 2.895739 4.101760 210 (B1)--V 2.908686 6.234663 211 (A1)--V 2.931412 4.151845 212 (B2)--V 2.935845 4.214653 213 (A1)--V 2.936234 4.054679 214 (B2)--V 3.007489 4.622433 215 (B1)--V 3.080800 6.219425 216 (A2)--V 3.082353 6.222559 217 (A1)--V 3.108782 4.667292 218 (B2)--V 3.111496 4.759043 219 (A2)--V 3.116620 6.039491 220 (B1)--V 3.185893 6.137463 221 (A2)--V 3.284476 5.212506 222 (B2)--V 3.286606 5.639473 223 (A1)--V 3.309393 5.303920 224 (B1)--V 3.328742 5.772218 225 (A1)--V 3.373099 5.032860 226 (B2)--V 3.379259 5.477871 227 (B1)--V 3.384859 5.746755 228 (A1)--V 3.387421 5.652168 229 (B2)--V 3.431045 5.686052 230 (B1)--V 3.455531 5.904142 231 (A2)--V 3.476932 5.527428 232 (A2)--V 3.483177 5.158035 233 (B2)--V 3.483976 5.948263 234 (B1)--V 3.489136 5.055328 235 (A1)--V 3.504492 5.401818 236 (A1)--V 3.547908 5.594482 237 (B2)--V 3.602364 5.923711 238 (B1)--V 3.605034 5.174703 239 (A2)--V 3.625860 5.144190 240 (A1)--V 3.645151 6.670157 241 (B1)--V 3.664418 5.226223 242 (A1)--V 3.668447 5.802764 243 (A2)--V 3.672234 5.218215 244 (A1)--V 3.697321 5.965137 245 (B2)--V 3.707366 6.663951 246 (B2)--V 3.762321 5.787943 247 (B2)--V 3.764215 5.797252 248 (B1)--V 3.771523 5.327679 249 (A1)--V 3.781906 6.199668 250 (A2)--V 3.785372 5.365519 251 (B2)--V 3.817299 5.986388 252 (B1)--V 3.849737 5.403063 253 (A2)--V 3.855010 5.395659 254 (A1)--V 3.859482 6.593681 255 (B1)--V 3.923207 5.467373 256 (A1)--V 3.925218 6.288676 257 (B2)--V 3.966210 6.893759 258 (A2)--V 3.981859 5.560015 259 (A1)--V 3.986894 5.944238 260 (A1)--V 4.023799 6.085694 261 (B2)--V 4.035667 6.182322 262 (A1)--V 4.055188 5.993545 263 (B2)--V 4.106834 5.826568 264 (A1)--V 4.147973 6.584850 265 (A1)--V 4.228472 6.084607 266 (B2)--V 4.241256 6.331106 267 (A1)--V 4.275954 6.440069 268 (B2)--V 4.285419 6.140682 269 (B2)--V 4.346899 6.291331 270 (B1)--V 4.379910 6.287141 271 (A2)--V 4.388359 6.311100 272 (A1)--V 4.413704 6.532511 273 (B2)--V 4.514104 6.723097 274 (A1)--V 4.531094 6.629780 275 (A1)--V 4.663326 7.483254 276 (B2)--V 4.801484 7.320332 277 (A1)--V 4.822589 7.316641 278 (A1)--V 5.025656 7.826699 279 (B2)--V 5.036797 8.054054 280 (B2)--V 5.396972 8.769807 281 (B1)--V 5.441224 11.901674 282 (B2)--V 5.784816 11.667598 283 (A1)--V 6.338566 12.356359 284 (A2)--V 7.070943 10.226652 285 (A1)--V 7.136492 10.299029 286 (B1)--V 7.274038 10.458239 287 (A1)--V 7.496877 10.737425 288 (B2)--V 7.524784 10.704528 289 (A1)--V 23.923848 60.302857 290 (B2)--V 24.193657 60.360817 291 (A1)--V 24.206757 60.367155 292 (A1)--V 24.325505 60.417817 293 (B2)--V 24.352704 60.478802 294 (B2)--V 24.431990 60.527941 295 (A1)--V 24.446811 60.546288 296 (A1)--V 24.488478 60.549063 297 (A1)--V 50.435228 123.699057 Total kinetic energy from orbitals= 3.839943509730D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124690/Gau-5882.EIn" output file "/scratch/webmo-13362/124690/Gau-5882.EOu" message file "/scratch/webmo-13362/124690/Gau-5882.EMs" fchk file "/scratch/webmo-13362/124690/Gau-5882.EFC" mat. el file "/scratch/webmo-13362/124690/Gau-5882.EUF" Writing Wrt12E file "/scratch/webmo-13362/124690/Gau-5882.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 44253 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-dimethylphenoxide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.37317 2 C 1 s Val( 2s) 1.07130 -0.01409 3 C 1 s Ryd( 3s) 0.00054 1.66751 4 C 1 s Ryd( 4s) 0.00002 1.90818 5 C 1 s Ryd( 5s) 0.00001 19.63211 6 C 1 px Val( 2p) 1.20977 0.04979 7 C 1 px Ryd( 3p) 0.00107 0.66465 8 C 1 px Ryd( 4p) 0.00037 0.63213 9 C 1 px Ryd( 5p) 0.00001 3.18925 10 C 1 py Val( 2p) 1.11602 0.07510 11 C 1 py Ryd( 3p) 0.00221 0.79810 12 C 1 py Ryd( 4p) 0.00017 1.60072 13 C 1 py Ryd( 5p) 0.00005 3.37890 14 C 1 pz Val( 2p) 1.17262 0.06458 15 C 1 pz Ryd( 3p) 0.00273 0.73554 16 C 1 pz Ryd( 4p) 0.00012 1.14814 17 C 1 pz Ryd( 5p) 0.00003 3.46162 18 C 1 dxy Ryd( 3d) 0.00024 1.64828 19 C 1 dxy Ryd( 4d) 0.00001 3.09756 20 C 1 dxz Ryd( 3d) 0.00168 1.70683 21 C 1 dxz Ryd( 4d) 0.00006 3.73153 22 C 1 dyz Ryd( 3d) 0.00169 1.89445 23 C 1 dyz Ryd( 4d) 0.00007 3.78616 24 C 1 dx2y2 Ryd( 3d) 0.00173 1.86526 25 C 1 dx2y2 Ryd( 4d) 0.00007 3.75798 26 C 1 dz2 Ryd( 3d) 0.00023 1.83810 27 C 1 dz2 Ryd( 4d) 0.00008 3.39587 28 C 2 s Cor( 1s) 1.99999 -10.35707 29 C 2 s Val( 2s) 0.89537 0.11372 30 C 2 s Ryd( 3s) 0.00136 1.94009 31 C 2 s Ryd( 4s) 0.00028 7.34964 32 C 2 s Ryd( 5s) 0.00002 8.64532 33 C 2 px Val( 2p) 1.09704 0.06940 34 C 2 px Ryd( 3p) 0.00469 0.76039 35 C 2 px Ryd( 4p) 0.00034 0.51824 36 C 2 px Ryd( 5p) 0.00007 3.06760 37 C 2 py Val( 2p) 1.06378 0.14641 38 C 2 py Ryd( 3p) 0.00471 1.18224 39 C 2 py Ryd( 4p) 0.00052 2.11527 40 C 2 py Ryd( 5p) 0.00009 3.90541 41 C 2 pz Val( 2p) 1.08110 0.15681 42 C 2 pz Ryd( 3p) 0.00385 1.28880 43 C 2 pz Ryd( 4p) 0.00017 1.41403 44 C 2 pz Ryd( 5p) 0.00016 3.98887 45 C 2 dxy Ryd( 3d) 0.00033 1.49199 46 C 2 dxy Ryd( 4d) 0.00016 3.59560 47 C 2 dxz Ryd( 3d) 0.00036 1.50306 48 C 2 dxz Ryd( 4d) 0.00017 3.62368 49 C 2 dyz Ryd( 4d) 0.00066 2.76327 50 C 2 dyz Ryd( 3d) 0.00066 3.89264 51 C 2 dx2y2 Ryd( 3d) 0.00095 2.22196 52 C 2 dx2y2 Ryd( 4d) 0.00011 3.88843 53 C 2 dz2 Ryd( 3d) 0.00082 2.63142 54 C 2 dz2 Ryd( 4d) 0.00041 3.97124 55 C 3 s Cor( 1s) 1.99999 -10.40025 56 C 3 s Val( 2s) 0.79998 0.16538 57 C 3 s Ryd( 3s) 0.00293 2.09292 58 C 3 s Ryd( 4s) 0.00025 11.09816 59 C 3 s Ryd( 5s) 0.00001 1.66408 60 C 3 px Val( 2p) 0.87401 0.10151 61 C 3 px Ryd( 3p) 0.00084 1.02569 62 C 3 px Ryd( 4p) 0.00025 0.79367 63 C 3 px Ryd( 5p) 0.00004 2.47338 64 C 3 py Val( 2p) 1.05305 0.16700 65 C 3 py Ryd( 3p) 0.00448 1.38964 66 C 3 py Ryd( 5p) 0.00021 2.35044 67 C 3 py Ryd( 4p) 0.00034 3.18641 68 C 3 pz Val( 2p) 0.84209 0.23286 69 C 3 pz Ryd( 3p) 0.01575 1.44834 70 C 3 pz Ryd( 4p) 0.00028 2.28395 71 C 3 pz Ryd( 5p) 0.00011 3.28397 72 C 3 dxy Ryd( 3d) 0.00025 2.20082 73 C 3 dxy Ryd( 4d) 0.00006 2.82952 74 C 3 dxz Ryd( 3d) 0.00293 2.28479 75 C 3 dxz Ryd( 4d) 0.00014 2.87978 76 C 3 dyz Ryd( 3d) 0.00256 2.72506 77 C 3 dyz Ryd( 4d) 0.00035 3.84743 78 C 3 dx2y2 Ryd( 3d) 0.00056 2.79838 79 C 3 dx2y2 Ryd( 4d) 0.00030 3.63645 80 C 3 dz2 Ryd( 3d) 0.00073 2.58613 81 C 3 dz2 Ryd( 4d) 0.00069 3.74938 82 C 4 s Cor( 1s) 1.99999 -10.35707 83 C 4 s Val( 2s) 0.89537 0.11372 84 C 4 s Ryd( 3s) 0.00136 1.94009 85 C 4 s Ryd( 4s) 0.00028 7.34964 86 C 4 s Ryd( 5s) 0.00002 8.64532 87 C 4 px Val( 2p) 1.09704 0.06940 88 C 4 px Ryd( 3p) 0.00469 0.76039 89 C 4 px Ryd( 4p) 0.00034 0.51824 90 C 4 px Ryd( 5p) 0.00007 3.06760 91 C 4 py Val( 2p) 1.06378 0.14641 92 C 4 py Ryd( 3p) 0.00471 1.18224 93 C 4 py Ryd( 4p) 0.00052 2.11527 94 C 4 py Ryd( 5p) 0.00009 3.90541 95 C 4 pz Val( 2p) 1.08110 0.15681 96 C 4 pz Ryd( 3p) 0.00385 1.28880 97 C 4 pz Ryd( 4p) 0.00017 1.41403 98 C 4 pz Ryd( 5p) 0.00016 3.98887 99 C 4 dxy Ryd( 3d) 0.00033 1.49199 100 C 4 dxy Ryd( 4d) 0.00016 3.59560 101 C 4 dxz Ryd( 3d) 0.00036 1.50306 102 C 4 dxz Ryd( 4d) 0.00017 3.62368 103 C 4 dyz Ryd( 4d) 0.00066 2.76327 104 C 4 dyz Ryd( 3d) 0.00066 3.89264 105 C 4 dx2y2 Ryd( 3d) 0.00095 2.22196 106 C 4 dx2y2 Ryd( 4d) 0.00011 3.88843 107 C 4 dz2 Ryd( 3d) 0.00082 2.63142 108 C 4 dz2 Ryd( 4d) 0.00041 3.97124 109 C 5 s Cor( 1s) 1.99999 -10.36999 110 C 5 s Val( 2s) 0.92818 0.09418 111 C 5 s Ryd( 3s) 0.00099 2.26209 112 C 5 s Ryd( 4s) 0.00004 9.98485 113 C 5 s Ryd( 5s) 0.00001 16.14877 114 C 5 px Val( 2p) 1.04233 0.05517 115 C 5 px Ryd( 3p) 0.00194 0.71411 116 C 5 px Ryd( 4p) 0.00067 0.44039 117 C 5 px Ryd( 5p) 0.00003 3.01077 118 C 5 py Val( 2p) 1.13610 0.12452 119 C 5 py Ryd( 3p) 0.00569 1.43706 120 C 5 py Ryd( 4p) 0.00032 0.59407 121 C 5 py Ryd( 5p) 0.00006 3.94798 122 C 5 pz Val( 2p) 1.09992 0.14137 123 C 5 pz Ryd( 3p) 0.00396 1.01292 124 C 5 pz Ryd( 4p) 0.00051 1.61315 125 C 5 pz Ryd( 5p) 0.00012 3.75875 126 C 5 dxy Ryd( 3d) 0.00021 1.52060 127 C 5 dxy Ryd( 4d) 0.00014 3.28126 128 C 5 dxz Ryd( 3d) 0.00066 1.52316 129 C 5 dxz Ryd( 4d) 0.00008 3.37130 130 C 5 dyz Ryd( 3d) 0.00078 2.50239 131 C 5 dyz Ryd( 4d) 0.00054 4.05689 132 C 5 dx2y2 Ryd( 3d) 0.00125 2.02320 133 C 5 dx2y2 Ryd( 4d) 0.00010 3.74446 134 C 5 dz2 Ryd( 3d) 0.00113 2.44318 135 C 5 dz2 Ryd( 4d) 0.00031 3.89840 136 C 6 s Cor( 1s) 1.99999 -10.35785 137 C 6 s Val( 2s) 0.92828 0.08893 138 C 6 s Ryd( 3s) 0.00096 2.62737 139 C 6 s Ryd( 4s) 0.00001 16.54669 140 C 6 s Ryd( 5s) 0.00001 4.52618 141 C 6 px Val( 2p) 1.16556 0.04811 142 C 6 px Ryd( 3p) 0.00653 0.63125 143 C 6 px Ryd( 4p) 0.00057 0.59454 144 C 6 px Ryd( 5p) 0.00004 2.91294 145 C 6 py Val( 2p) 1.06212 0.14675 146 C 6 py Ryd( 3p) 0.00511 0.80152 147 C 6 py Ryd( 4p) 0.00046 1.54740 148 C 6 py Ryd( 5p) 0.00014 3.48920 149 C 6 pz Val( 2p) 1.15999 0.11785 150 C 6 pz Ryd( 3p) 0.00560 1.53249 151 C 6 pz Ryd( 4p) 0.00077 0.59083 152 C 6 pz Ryd( 5p) 0.00003 3.78730 153 C 6 dxy Ryd( 3d) 0.00019 1.54082 154 C 6 dxy Ryd( 4d) 0.00015 3.33637 155 C 6 dxz Ryd( 3d) 0.00028 1.58195 156 C 6 dxz Ryd( 4d) 0.00007 3.23761 157 C 6 dyz Ryd( 3d) 0.00077 2.39060 158 C 6 dyz Ryd( 4d) 0.00026 3.97475 159 C 6 dx2y2 Ryd( 3d) 0.00138 2.54570 160 C 6 dx2y2 Ryd( 4d) 0.00015 3.72387 161 C 6 dz2 Ryd( 3d) 0.00071 2.07344 162 C 6 dz2 Ryd( 4d) 0.00050 3.93054 163 C 7 s Cor( 1s) 1.99999 -10.36999 164 C 7 s Val( 2s) 0.92818 0.09418 165 C 7 s Ryd( 3s) 0.00099 2.26209 166 C 7 s Ryd( 4s) 0.00004 9.98482 167 C 7 s Ryd( 5s) 0.00001 16.14880 168 C 7 px Val( 2p) 1.04233 0.05517 169 C 7 px Ryd( 3p) 0.00194 0.71411 170 C 7 px Ryd( 4p) 0.00067 0.44039 171 C 7 px Ryd( 5p) 0.00003 3.01077 172 C 7 py Val( 2p) 1.13610 0.12452 173 C 7 py Ryd( 3p) 0.00569 1.43706 174 C 7 py Ryd( 4p) 0.00032 0.59407 175 C 7 py Ryd( 5p) 0.00006 3.94798 176 C 7 pz Val( 2p) 1.09992 0.14137 177 C 7 pz Ryd( 3p) 0.00396 1.01292 178 C 7 pz Ryd( 4p) 0.00051 1.61315 179 C 7 pz Ryd( 5p) 0.00012 3.75875 180 C 7 dxy Ryd( 3d) 0.00021 1.52060 181 C 7 dxy Ryd( 4d) 0.00014 3.28126 182 C 7 dxz Ryd( 3d) 0.00066 1.52316 183 C 7 dxz Ryd( 4d) 0.00008 3.37130 184 C 7 dyz Ryd( 3d) 0.00078 2.50239 185 C 7 dyz Ryd( 4d) 0.00054 4.05689 186 C 7 dx2y2 Ryd( 3d) 0.00125 2.02320 187 C 7 dx2y2 Ryd( 4d) 0.00010 3.74446 188 C 7 dz2 Ryd( 3d) 0.00113 2.44318 189 C 7 dz2 Ryd( 4d) 0.00031 3.89840 190 H 8 s Val( 1s) 0.82029 0.21892 191 H 8 s Ryd( 2s) 0.00113 0.99271 192 H 8 s Ryd( 3s) 0.00015 2.57184 193 H 8 px Ryd( 2p) 0.00012 2.00331 194 H 8 py Ryd( 2p) 0.00055 2.66874 195 H 8 pz Ryd( 2p) 0.00017 2.53397 196 H 9 s Val( 1s) 0.81567 0.22374 197 H 9 s Ryd( 2s) 0.00166 0.91937 198 H 9 s Ryd( 3s) 0.00011 2.57277 199 H 9 px Ryd( 2p) 0.00017 1.99683 200 H 9 py Ryd( 2p) 0.00004 2.44372 201 H 9 pz Ryd( 2p) 0.00073 2.74038 202 H 10 s Val( 1s) 0.82029 0.21892 203 H 10 s Ryd( 2s) 0.00113 0.99271 204 H 10 s Ryd( 3s) 0.00015 2.57184 205 H 10 px Ryd( 2p) 0.00012 2.00331 206 H 10 py Ryd( 2p) 0.00055 2.66874 207 H 10 pz Ryd( 2p) 0.00017 2.53397 208 C 11 s Cor( 1s) 1.99999 -10.37317 209 C 11 s Val( 2s) 1.07130 -0.01409 210 C 11 s Ryd( 3s) 0.00054 1.66751 211 C 11 s Ryd( 4s) 0.00002 1.90814 212 C 11 s Ryd( 5s) 0.00001 19.63215 213 C 11 px Val( 2p) 1.20977 0.04979 214 C 11 px Ryd( 3p) 0.00107 0.66465 215 C 11 px Ryd( 4p) 0.00037 0.63213 216 C 11 px Ryd( 5p) 0.00001 3.18925 217 C 11 py Val( 2p) 1.11602 0.07510 218 C 11 py Ryd( 3p) 0.00221 0.79810 219 C 11 py Ryd( 4p) 0.00017 1.60072 220 C 11 py Ryd( 5p) 0.00005 3.37890 221 C 11 pz Val( 2p) 1.17262 0.06458 222 C 11 pz Ryd( 3p) 0.00273 0.73554 223 C 11 pz Ryd( 4p) 0.00012 1.14814 224 C 11 pz Ryd( 5p) 0.00003 3.46162 225 C 11 dxy Ryd( 3d) 0.00024 1.64828 226 C 11 dxy Ryd( 4d) 0.00001 3.09756 227 C 11 dxz Ryd( 3d) 0.00168 1.70683 228 C 11 dxz Ryd( 4d) 0.00006 3.73153 229 C 11 dyz Ryd( 3d) 0.00169 1.89445 230 C 11 dyz Ryd( 4d) 0.00007 3.78616 231 C 11 dx2y2 Ryd( 3d) 0.00173 1.86526 232 C 11 dx2y2 Ryd( 4d) 0.00007 3.75798 233 C 11 dz2 Ryd( 3d) 0.00023 1.83810 234 C 11 dz2 Ryd( 4d) 0.00008 3.39587 235 H 12 s Val( 1s) 0.79491 0.22060 236 H 12 s Ryd( 2s) 0.00185 0.66541 237 H 12 s Ryd( 3s) 0.00008 2.54927 238 H 12 px Ryd( 2p) 0.00030 2.50198 239 H 12 py Ryd( 2p) 0.00007 2.15918 240 H 12 pz Ryd( 2p) 0.00021 2.35021 241 H 13 s Val( 1s) 0.79491 0.22060 242 H 13 s Ryd( 2s) 0.00185 0.66541 243 H 13 s Ryd( 3s) 0.00008 2.54927 244 H 13 px Ryd( 2p) 0.00030 2.50198 245 H 13 py Ryd( 2p) 0.00007 2.15918 246 H 13 pz Ryd( 2p) 0.00021 2.35021 247 H 14 s Val( 1s) 0.82414 0.19839 248 H 14 s Ryd( 2s) 0.00101 0.68614 249 H 14 s Ryd( 3s) 0.00006 2.49422 250 H 14 px Ryd( 2p) 0.00002 2.05889 251 H 14 py Ryd( 2p) 0.00031 2.51127 252 H 14 pz Ryd( 2p) 0.00020 2.34608 253 O 15 s Cor( 1s) 2.00000 -19.36882 254 O 15 s Val( 2s) 1.70342 -0.53115 255 O 15 s Ryd( 3s) 0.00032 3.55754 256 O 15 s Ryd( 4s) 0.00002 1.42896 257 O 15 s Ryd( 5s) 0.00000 48.52955 258 O 15 px Val( 2p) 1.63572 -0.07867 259 O 15 px Ryd( 3p) 0.00445 0.65029 260 O 15 px Ryd( 4p) 0.00002 1.38335 261 O 15 px Ryd( 5p) 0.00002 5.30973 262 O 15 py Val( 2p) 1.90855 -0.11047 263 O 15 py Ryd( 3p) 0.00277 0.77431 264 O 15 py Ryd( 4p) 0.00009 1.52475 265 O 15 py Ryd( 5p) 0.00000 5.66767 266 O 15 pz Val( 2p) 1.54711 -0.08748 267 O 15 pz Ryd( 3p) 0.00130 0.88880 268 O 15 pz Ryd( 4p) 0.00021 1.49799 269 O 15 pz Ryd( 5p) 0.00003 6.07898 270 O 15 dxy Ryd( 3d) 0.00002 1.90694 271 O 15 dxy Ryd( 4d) 0.00000 7.01266 272 O 15 dxz Ryd( 3d) 0.00404 2.14271 273 O 15 dxz Ryd( 4d) 0.00002 7.22783 274 O 15 dyz Ryd( 3d) 0.00392 2.34344 275 O 15 dyz Ryd( 4d) 0.00006 7.38750 276 O 15 dx2y2 Ryd( 3d) 0.00001 1.97957 277 O 15 dx2y2 Ryd( 4d) 0.00000 7.07572 278 O 15 dz2 Ryd( 3d) 0.00540 2.58101 279 O 15 dz2 Ryd( 4d) 0.00002 7.31603 280 H 16 s Val( 1s) 0.79491 0.22060 281 H 16 s Ryd( 2s) 0.00185 0.66541 282 H 16 s Ryd( 3s) 0.00008 2.54927 283 H 16 px Ryd( 2p) 0.00030 2.50198 284 H 16 py Ryd( 2p) 0.00007 2.15918 285 H 16 pz Ryd( 2p) 0.00021 2.35021 286 H 17 s Val( 1s) 0.82414 0.19839 287 H 17 s Ryd( 2s) 0.00101 0.68614 288 H 17 s Ryd( 3s) 0.00006 2.49422 289 H 17 px Ryd( 2p) 0.00002 2.05889 290 H 17 py Ryd( 2p) 0.00031 2.51127 291 H 17 pz Ryd( 2p) 0.00020 2.34608 292 H 18 s Val( 1s) 0.79491 0.22060 293 H 18 s Ryd( 2s) 0.00185 0.66541 294 H 18 s Ryd( 3s) 0.00008 2.54927 295 H 18 px Ryd( 2p) 0.00030 2.50198 296 H 18 py Ryd( 2p) 0.00007 2.15918 297 H 18 pz Ryd( 2p) 0.00021 2.35021 Population inversion found on atom C 1 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 C 11 Population inversion found on atom O 15 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.58290 1.99999 4.56971 0.01320 6.58290 C 2 -0.15816 1.99999 4.13729 0.02088 6.15816 C 3 0.39682 1.99999 3.56912 0.03407 5.60318 C 4 -0.15816 1.99999 4.13729 0.02088 6.15816 C 5 -0.22605 1.99999 4.20652 0.01953 6.22605 C 6 -0.34062 1.99999 4.31595 0.02468 6.34062 C 7 -0.22605 1.99999 4.20652 0.01953 6.22605 H 8 0.17758 0.00000 0.82029 0.00213 0.82242 H 9 0.18161 0.00000 0.81567 0.00271 0.81839 H 10 0.17758 0.00000 0.82029 0.00213 0.82242 C 11 -0.58290 1.99999 4.56971 0.01320 6.58290 H 12 0.20257 0.00000 0.79491 0.00251 0.79743 H 13 0.20257 0.00000 0.79491 0.00251 0.79743 H 14 0.17426 0.00000 0.82414 0.00160 0.82574 O 15 -0.81754 2.00000 6.79480 0.02275 8.81754 H 16 0.20257 0.00000 0.79491 0.00251 0.79743 H 17 0.17426 0.00000 0.82414 0.00160 0.82574 H 18 0.20257 0.00000 0.79491 0.00251 0.79743 ==================================================================== * Total * -1.00000 17.99994 47.79111 0.20894 66.00000 Natural Population --------------------------------------------------------- Core 17.99994 ( 99.9997% of 18) Valence 47.79111 ( 99.5648% of 48) Natural Minimal Basis 65.79106 ( 99.6834% of 66) Natural Rydberg Basis 0.20894 ( 0.3166% of 66) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.07)2p( 3.50)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.90)2p( 3.24)3p( 0.01) C 3 [core]2s( 0.80)2p( 2.77)3p( 0.02)3d( 0.01) C 4 [core]2s( 0.90)2p( 3.24)3p( 0.01) C 5 [core]2s( 0.93)2p( 3.28)3p( 0.01) C 6 [core]2s( 0.93)2p( 3.39)3p( 0.02) C 7 [core]2s( 0.93)2p( 3.28)3p( 0.01) H 8 1s( 0.82) H 9 1s( 0.82) H 10 1s( 0.82) C 11 [core]2s( 1.07)2p( 3.50)3p( 0.01)3d( 0.01) H 12 1s( 0.79) H 13 1s( 0.79) H 14 1s( 0.82) O 15 [core]2s( 1.70)2p( 5.09)3p( 0.01)3d( 0.01) H 16 1s( 0.79) H 17 1s( 0.82) H 18 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 62.90039 3.09961 9 19 0 5 3 3 2 2 1.76 64.24139 1.75861 9 21 0 3 1 3 3 2 1.73 64.24139 1.75861 9 21 0 3 1 3 4 2 1.72 64.24139 1.75861 9 21 0 3 1 3 5 2 1.63 63.89386 2.10614 9 20 0 4 1 3 6 2 1.50 64.19720 1.80280 9 21 0 3 0 3 7 2 1.76 64.24139 1.75861 9 21 0 3 1 3 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 17.99994 (100.000% of 18) Valence Lewis 46.24144 ( 96.336% of 48) ================== ============================= Total Lewis 64.24139 ( 97.335% of 66) ----------------------------------------------------- Valence non-Lewis 1.61992 ( 2.454% of 66) Rydberg non-Lewis 0.13870 ( 0.210% of 66) ================== ============================= Total non-Lewis 1.75861 ( 2.665% 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. (1.16873) LP ( 1) C 6 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0479 -0.0184 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98083) LP ( 1) O 15 s( 60.72%)p 0.65( 39.23%)d 0.00( 0.05%) 0.0000 0.7792 0.0026 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6263 -0.0097 -0.0015 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 -0.0001 -0.0230 -0.0005 12. (1.91278) LP ( 2) O 15 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 0.0130 0.0050 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0448 0.0027 0.0000 0.0000 0.0000 0.0000 13. (1.98169) BD ( 1) C 1- C 2 ( 50.04%) 0.7074* C 1 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.12%) 0.0000 0.5604 -0.0109 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0003 0.0073 -0.0018 -0.4355 0.0085 0.0049 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0266 0.0002 -0.0226 0.0012 -0.0010 -0.0008 ( 49.96%) 0.7068* C 2 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.05%) 0.0000 0.5528 -0.0092 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.7211 0.0126 0.0060 0.0016 0.4166 -0.0003 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0054 0.0107 -0.0168 -0.0029 0.0069 -0.0060 14. (1.98251) BD ( 1) C 1- H 16 ( 60.31%) 0.7766* C 1 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 0.4774 0.0032 0.0002 0.0004 0.7066 0.0073 0.0030 -0.0005 0.0592 -0.0079 0.0035 0.0004 0.5179 -0.0044 0.0012 -0.0002 0.0022 -0.0005 0.0260 0.0015 0.0016 -0.0003 0.0174 0.0012 -0.0020 0.0013 ( 39.69%) 0.6300* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0035 -0.0002 -0.0178 0.0027 -0.0148 15. (1.99121) BD ( 1) C 1- H 17 ( 58.78%) 0.7667* C 1 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.10%) 0.0000 0.4794 0.0033 -0.0002 -0.0006 0.0000 0.0000 0.0000 0.0000 0.7045 -0.0072 0.0047 -0.0003 -0.5220 -0.0133 0.0032 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.0027 -0.0162 -0.0013 0.0069 -0.0022 ( 41.22%) 0.6420* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0006 -0.0005 0.0000 -0.0175 0.0146 16. (1.98251) BD ( 1) C 1- H 18 ( 60.31%) 0.7766* C 1 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 0.4774 0.0032 0.0002 0.0004 -0.7066 -0.0073 -0.0030 0.0005 0.0592 -0.0079 0.0035 0.0004 0.5179 -0.0044 0.0012 -0.0002 -0.0022 0.0005 -0.0260 -0.0015 0.0016 -0.0003 0.0174 0.0012 -0.0020 0.0013 ( 39.69%) 0.6300* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0035 -0.0002 0.0178 0.0027 -0.0148 17. (1.97137) BD ( 1) C 2- C 3 ( 51.40%) 0.7169* C 2 s( 32.88%)p 2.04( 67.05%)d 0.00( 0.07%) 0.0000 0.5731 0.0163 0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 -0.6922 0.0110 -0.0120 -0.0034 0.4371 0.0099 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0099 -0.0219 -0.0023 0.0005 -0.0026 ( 48.60%) 0.6972* C 3 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 0.5881 0.0121 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 0.7068 0.0046 0.0051 -0.0066 -0.3914 0.0222 -0.0061 -0.0037 0.0000 0.0000 0.0000 0.0000 -0.0177 0.0050 -0.0137 0.0008 -0.0012 0.0043 18. (1.97489) BD ( 1) C 2- C 7 ( 50.35%) 0.7095* C 2 s( 36.42%)p 1.74( 63.50%)d 0.00( 0.09%) 0.0000 0.6033 -0.0121 -0.0056 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0184 -0.0062 0.0006 -0.7964 -0.0178 0.0008 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0012 -0.0121 0.0054 0.0232 0.0107 ( 49.65%) 0.7047* C 7 s( 37.14%)p 1.69( 62.74%)d 0.00( 0.12%) 0.0000 0.6094 -0.0066 -0.0007 0.0010 0.0000 0.0000 0.0000 0.0000 0.0293 -0.0289 -0.0053 -0.0006 0.7906 -0.0186 0.0150 0.0025 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0030 -0.0135 0.0065 0.0302 0.0068 19. (1.76869) BD ( 2) C 2- C 7 ( 51.95%) 0.7207* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0118 -0.0113 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0001 -0.0160 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.05%) 0.6932* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0278 -0.0141 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0003 0.0203 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.97137) BD ( 1) C 3- C 4 ( 48.60%) 0.6972* C 3 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 0.5881 0.0121 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0046 -0.0051 0.0066 -0.3914 0.0222 -0.0061 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0050 -0.0137 0.0008 -0.0012 0.0043 ( 51.40%) 0.7169* C 4 s( 32.88%)p 2.04( 67.05%)d 0.00( 0.07%) 0.0000 0.5731 0.0163 0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 0.6922 -0.0110 0.0120 0.0034 0.4371 0.0099 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0099 -0.0219 -0.0023 0.0005 -0.0026 21. (1.99175) BD ( 1) C 3- O 15 ( 36.13%) 0.6011* C 3 s( 30.56%)p 2.27( 69.34%)d 0.00( 0.10%) 0.0000 0.5517 -0.0346 -0.0066 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8309 0.0548 0.0041 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0072 0.0254 -0.0164 ( 63.87%) 0.7992* O 15 s( 39.25%)p 1.54( 60.41%)d 0.01( 0.34%) 0.0000 0.6265 -0.0054 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7769 0.0216 0.0033 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0004 0.0582 0.0040 22. (1.98734) BD ( 2) C 3- O 15 ( 23.77%) 0.4876* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0375 -0.0221 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0536 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 76.23%) 0.8731* O 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0094 -0.0024 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0506 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.97489) BD ( 1) C 4- C 5 ( 50.35%) 0.7095* C 4 s( 36.42%)p 1.74( 63.50%)d 0.00( 0.09%) 0.0000 0.6033 -0.0121 -0.0056 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0184 0.0062 -0.0006 -0.7964 -0.0178 0.0008 -0.0047 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0012 -0.0121 0.0054 0.0232 0.0107 ( 49.65%) 0.7047* C 5 s( 37.14%)p 1.69( 62.74%)d 0.00( 0.12%) 0.0000 0.6094 -0.0066 -0.0007 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0289 0.0053 0.0006 0.7906 -0.0186 0.0150 0.0025 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0030 -0.0135 0.0065 0.0302 0.0068 24. (1.76869) BD ( 2) C 4- C 5 ( 51.95%) 0.7207* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0118 -0.0113 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0001 -0.0160 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.05%) 0.6932* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0278 -0.0141 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0003 0.0203 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.98169) BD ( 1) C 4- C 11 ( 49.96%) 0.7068* C 4 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.05%) 0.0000 0.5528 -0.0092 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7211 -0.0126 -0.0060 -0.0016 0.4166 -0.0003 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0107 -0.0168 -0.0029 0.0069 -0.0060 ( 50.04%) 0.7074* C 11 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.12%) 0.0000 0.5604 -0.0109 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7034 -0.0003 -0.0073 0.0018 -0.4355 0.0085 0.0049 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.0002 -0.0226 0.0012 -0.0010 -0.0008 26. (1.97444) BD ( 1) C 5- C 6 ( 50.33%) 0.7094* C 5 s( 36.22%)p 1.76( 63.67%)d 0.00( 0.11%) 0.0000 0.6016 -0.0144 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6648 0.0056 0.0112 0.0027 -0.4391 0.0422 0.0044 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0076 -0.0295 0.0014 0.0025 -0.0039 ( 49.67%) 0.7048* C 6 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.12%) 0.0000 0.5990 -0.0121 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7054 -0.0445 0.0002 -0.0023 0.3734 -0.0199 0.0171 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0067 -0.0255 -0.0004 0.0120 -0.0083 27. (1.98123) BD ( 1) C 5- H 10 ( 59.09%) 0.7687* C 5 s( 26.48%)p 2.78( 73.48%)d 0.00( 0.04%) 0.0000 0.5142 0.0189 0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.7452 -0.0105 -0.0027 0.0005 -0.4236 0.0031 -0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0084 0.0088 -0.0143 -0.0027 0.0015 -0.0045 ( 40.91%) 0.6396* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0016 -0.0013 0.0000 0.0225 0.0106 28. (1.97444) BD ( 1) C 6- C 7 ( 49.67%) 0.7048* C 6 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.12%) 0.0000 0.5990 -0.0121 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.7054 0.0445 -0.0002 0.0023 0.3734 -0.0199 0.0171 0.0030 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0067 -0.0255 -0.0004 0.0120 -0.0083 ( 50.33%) 0.7094* C 7 s( 36.22%)p 1.76( 63.67%)d 0.00( 0.11%) 0.0000 0.6016 -0.0144 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6648 -0.0056 -0.0112 -0.0027 -0.4391 0.0422 0.0044 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0138 0.0076 -0.0295 0.0014 0.0025 -0.0039 29. (1.98296) BD ( 1) C 6- H 9 ( 59.26%) 0.7698* C 6 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.03%) 0.0000 0.5290 0.0210 0.0005 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8481 -0.0004 -0.0073 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.0044 0.0153 0.0083 ( 40.74%) 0.6383* H 9 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0005 -0.0012 0.0000 0.0000 0.0256 30. (1.98123) BD ( 1) C 7- H 8 ( 59.09%) 0.7687* C 7 s( 26.48%)p 2.78( 73.48%)d 0.00( 0.04%) 0.0000 0.5142 0.0189 0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.7452 0.0105 0.0027 -0.0005 -0.4236 0.0031 -0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0088 -0.0143 -0.0027 0.0015 -0.0045 ( 40.91%) 0.6396* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0016 -0.0013 0.0000 -0.0225 0.0106 31. (1.98251) BD ( 1) C 11- H 12 ( 60.31%) 0.7766* C 11 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 0.4774 0.0032 0.0002 0.0004 0.7066 0.0073 0.0030 -0.0005 -0.0592 0.0079 -0.0035 -0.0004 0.5179 -0.0044 0.0012 -0.0002 -0.0022 0.0005 0.0260 0.0015 -0.0016 0.0003 0.0174 0.0012 -0.0020 0.0013 ( 39.69%) 0.6300* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0035 -0.0002 -0.0178 -0.0027 -0.0148 32. (1.98251) BD ( 1) C 11- H 13 ( 60.31%) 0.7766* C 11 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 0.4774 0.0032 0.0002 0.0004 -0.7066 -0.0073 -0.0030 0.0005 -0.0592 0.0079 -0.0035 -0.0004 0.5179 -0.0044 0.0012 -0.0002 0.0022 -0.0005 -0.0260 -0.0015 -0.0016 0.0003 0.0174 0.0012 -0.0020 0.0013 ( 39.69%) 0.6300* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0035 -0.0002 0.0178 -0.0027 -0.0148 33. (1.99121) BD ( 1) C 11- H 14 ( 58.78%) 0.7667* C 11 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.10%) 0.0000 0.4794 0.0033 -0.0002 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0072 -0.0047 0.0003 -0.5220 -0.0133 0.0032 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0255 0.0027 -0.0162 -0.0013 0.0069 -0.0022 ( 41.22%) 0.6420* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0006 -0.0005 0.0000 0.0175 0.0146 ---------------- non-Lewis ---------------------------------------------------- 34. (0.01676) BD*( 1) C 1- C 2 ( 49.96%) 0.7068* C 1 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.12%) 0.0000 0.5604 -0.0109 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0003 0.0073 -0.0018 -0.4355 0.0085 0.0049 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0266 0.0002 -0.0226 0.0012 -0.0010 -0.0008 ( 50.04%) -0.7074* C 2 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.05%) 0.0000 0.5528 -0.0092 0.0044 0.0001 0.0000 0.0000 0.0000 0.0000 0.7211 0.0126 0.0060 0.0016 0.4166 -0.0003 0.0006 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0054 0.0107 -0.0168 -0.0029 0.0069 -0.0060 35. (0.01398) BD*( 1) C 1- H 16 ( 39.69%) 0.6300* C 1 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 -0.4774 -0.0032 -0.0002 -0.0004 -0.7066 -0.0073 -0.0030 0.0005 -0.0592 0.0079 -0.0035 -0.0004 -0.5179 0.0044 -0.0012 0.0002 -0.0022 0.0005 -0.0260 -0.0015 -0.0016 0.0003 -0.0174 -0.0012 0.0020 -0.0013 ( 60.31%) -0.7766* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0035 0.0002 0.0178 -0.0027 0.0148 36. (0.00650) BD*( 1) C 1- H 17 ( 41.22%) 0.6420* C 1 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.10%) 0.0000 -0.4794 -0.0033 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 -0.7045 0.0072 -0.0047 0.0003 0.5220 0.0133 -0.0032 0.0003 0.0000 0.0000 0.0000 0.0000 0.0255 0.0027 0.0162 0.0013 -0.0069 0.0022 ( 58.78%) -0.7667* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0006 0.0005 0.0000 0.0175 -0.0146 37. (0.01398) BD*( 1) C 1- H 18 ( 39.69%) 0.6300* C 1 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 -0.4774 -0.0032 -0.0002 -0.0004 0.7066 0.0073 0.0030 -0.0005 -0.0592 0.0079 -0.0035 -0.0004 -0.5179 0.0044 -0.0012 0.0002 0.0022 -0.0005 0.0260 0.0015 -0.0016 0.0003 -0.0174 -0.0012 0.0020 -0.0013 ( 60.31%) -0.7766* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0035 0.0002 -0.0178 -0.0027 0.0148 38. (0.05670) BD*( 1) C 2- C 3 ( 48.60%) 0.6972* C 2 s( 32.88%)p 2.04( 67.05%)d 0.00( 0.07%) 0.0000 -0.5731 -0.0163 -0.0009 -0.0014 0.0000 0.0000 0.0000 0.0000 0.6922 -0.0110 0.0120 0.0034 -0.4371 -0.0099 -0.0027 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0099 0.0219 0.0023 -0.0005 0.0026 ( 51.40%) -0.7169* C 3 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 -0.5881 -0.0121 -0.0020 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0046 -0.0051 0.0066 0.3914 -0.0222 0.0061 0.0037 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0050 0.0137 -0.0008 0.0012 -0.0043 39. (0.02112) BD*( 1) C 2- C 7 ( 49.65%) 0.7047* C 2 s( 36.42%)p 1.74( 63.50%)d 0.00( 0.09%) 0.0000 -0.6033 0.0121 0.0056 0.0010 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0184 0.0062 -0.0006 0.7964 0.0178 -0.0008 0.0047 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0012 0.0121 -0.0054 -0.0232 -0.0107 ( 50.35%) -0.7095* C 7 s( 37.14%)p 1.69( 62.74%)d 0.00( 0.12%) 0.0000 -0.6094 0.0066 0.0007 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0293 0.0289 0.0053 0.0006 -0.7906 0.0186 -0.0150 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0030 0.0135 -0.0065 -0.0302 -0.0068 40. (0.37290) BD*( 2) C 2- C 7 ( 48.05%) 0.6932* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0118 0.0113 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0001 0.0160 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.95%) -0.7207* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 -0.0278 0.0141 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 -0.0003 -0.0203 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (0.05670) BD*( 1) C 3- C 4 ( 51.40%) 0.7169* C 3 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 0.5881 0.0121 0.0020 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7068 -0.0046 -0.0051 0.0066 -0.3914 0.0222 -0.0061 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0177 -0.0050 -0.0137 0.0008 -0.0012 0.0043 ( 48.60%) -0.6972* C 4 s( 32.88%)p 2.04( 67.05%)d 0.00( 0.07%) 0.0000 0.5731 0.0163 0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 0.6922 -0.0110 0.0120 0.0034 0.4371 0.0099 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 0.0098 0.0099 -0.0219 -0.0023 0.0005 -0.0026 42. (0.01080) BD*( 1) C 3- O 15 ( 63.87%) 0.7992* C 3 s( 30.56%)p 2.27( 69.34%)d 0.00( 0.10%) 0.0000 0.5517 -0.0346 -0.0066 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8309 0.0548 0.0041 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0072 0.0254 -0.0164 ( 36.13%) -0.6011* O 15 s( 39.25%)p 1.54( 60.41%)d 0.01( 0.34%) 0.0000 0.6265 -0.0054 -0.0019 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7769 0.0216 0.0033 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0004 0.0582 0.0040 43. (0.52394) BD*( 2) C 3- O 15 ( 76.23%) 0.8731* C 3 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0375 -0.0221 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0536 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 23.77%) -0.4876* O 15 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0094 -0.0024 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0506 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (0.02112) BD*( 1) C 4- C 5 ( 49.65%) 0.7047* C 4 s( 36.42%)p 1.74( 63.50%)d 0.00( 0.09%) 0.0000 -0.6033 0.0121 0.0056 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0184 -0.0062 0.0006 0.7964 0.0178 -0.0008 0.0047 0.0000 0.0000 0.0000 0.0000 0.0046 -0.0012 0.0121 -0.0054 -0.0232 -0.0107 ( 50.35%) -0.7095* C 5 s( 37.14%)p 1.69( 62.74%)d 0.00( 0.12%) 0.0000 -0.6094 0.0066 0.0007 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0293 -0.0289 -0.0053 -0.0006 -0.7906 0.0186 -0.0150 -0.0025 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0030 0.0135 -0.0065 -0.0302 -0.0068 45. (0.37290) BD*( 2) C 4- C 5 ( 48.05%) 0.6932* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0118 0.0113 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0001 0.0160 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 51.95%) -0.7207* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9993 -0.0278 0.0141 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0003 -0.0203 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.01676) BD*( 1) C 4- C 11 ( 50.04%) 0.7074* C 4 s( 30.57%)p 2.27( 69.37%)d 0.00( 0.05%) 0.0000 -0.5528 0.0092 -0.0044 -0.0001 0.0000 0.0000 0.0000 0.0000 0.7211 0.0126 0.0060 0.0016 -0.4166 0.0003 -0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 0.0054 0.0107 0.0168 0.0029 -0.0069 0.0060 ( 49.96%) -0.7068* C 11 s( 31.42%)p 2.18( 68.46%)d 0.00( 0.12%) 0.0000 -0.5604 0.0109 0.0004 0.0002 0.0000 0.0000 0.0000 0.0000 -0.7034 0.0003 0.0073 -0.0018 0.4355 -0.0085 -0.0049 0.0011 0.0000 0.0000 0.0000 0.0000 0.0266 0.0002 0.0226 -0.0012 0.0010 0.0008 47. (0.01617) BD*( 1) C 5- C 6 ( 49.67%) 0.7048* C 5 s( 36.22%)p 1.76( 63.67%)d 0.00( 0.11%) 0.0000 -0.6016 0.0144 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.6648 -0.0056 -0.0112 -0.0027 0.4391 -0.0422 -0.0044 0.0011 0.0000 0.0000 0.0000 0.0000 0.0138 0.0076 0.0295 -0.0014 -0.0025 0.0039 ( 50.33%) -0.7094* C 6 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.12%) 0.0000 -0.5990 0.0121 0.0002 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7054 0.0445 -0.0002 0.0023 -0.3734 0.0199 -0.0171 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0067 0.0255 0.0004 -0.0120 0.0083 48. (0.01737) BD*( 1) C 5- H 10 ( 40.91%) 0.6396* C 5 s( 26.48%)p 2.78( 73.48%)d 0.00( 0.04%) 0.0000 -0.5142 -0.0189 -0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.7452 0.0105 0.0027 -0.0005 0.4236 -0.0031 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0088 0.0143 0.0027 -0.0015 0.0045 ( 59.09%) -0.7687* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0016 0.0013 0.0000 -0.0225 -0.0106 49. (0.01617) BD*( 1) C 6- C 7 ( 50.33%) 0.7094* C 6 s( 35.90%)p 1.78( 63.98%)d 0.00( 0.12%) 0.0000 0.5990 -0.0121 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.7054 0.0445 -0.0002 0.0023 0.3734 -0.0199 0.0171 0.0030 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0067 -0.0255 -0.0004 0.0120 -0.0083 ( 49.67%) -0.7048* C 7 s( 36.22%)p 1.76( 63.67%)d 0.00( 0.11%) 0.0000 0.6016 -0.0144 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.6648 -0.0056 -0.0112 -0.0027 -0.4391 0.0422 0.0044 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0138 0.0076 -0.0295 0.0014 0.0025 -0.0039 50. (0.01420) BD*( 1) C 6- H 9 ( 40.74%) 0.6383* C 6 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.03%) 0.0000 -0.5290 -0.0210 -0.0005 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8481 0.0004 0.0073 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 -0.0044 -0.0153 -0.0083 ( 59.26%) -0.7698* H 9 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0005 0.0012 0.0000 0.0000 -0.0256 51. (0.01737) BD*( 1) C 7- H 8 ( 40.91%) 0.6396* C 7 s( 26.48%)p 2.78( 73.48%)d 0.00( 0.04%) 0.0000 -0.5142 -0.0189 -0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 -0.7452 -0.0105 -0.0027 0.0005 0.4236 -0.0031 0.0005 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0084 0.0088 0.0143 0.0027 -0.0015 0.0045 ( 59.09%) -0.7687* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0016 0.0013 0.0000 0.0225 -0.0106 52. (0.01398) BD*( 1) C 11- H 12 ( 39.69%) 0.6300* C 11 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 -0.4774 -0.0032 -0.0002 -0.0004 -0.7066 -0.0073 -0.0030 0.0005 0.0592 -0.0079 0.0035 0.0004 -0.5179 0.0044 -0.0012 0.0002 0.0022 -0.0005 -0.0260 -0.0015 0.0016 -0.0003 -0.0174 -0.0012 0.0020 -0.0013 ( 60.31%) -0.7766* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0035 0.0002 0.0178 0.0027 0.0148 53. (0.01398) BD*( 1) C 11- H 13 ( 39.69%) 0.6300* C 11 s( 22.79%)p 3.38( 77.11%)d 0.00( 0.10%) 0.0000 -0.4774 -0.0032 -0.0002 -0.0004 0.7066 0.0073 0.0030 -0.0005 0.0592 -0.0079 0.0035 0.0004 -0.5179 0.0044 -0.0012 0.0002 -0.0022 0.0005 0.0260 0.0015 0.0016 -0.0003 -0.0174 -0.0012 0.0020 -0.0013 ( 60.31%) -0.7766* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0035 0.0002 -0.0178 0.0027 0.0148 54. (0.00650) BD*( 1) C 11- H 14 ( 41.22%) 0.6420* C 11 s( 22.99%)p 3.35( 76.92%)d 0.00( 0.10%) 0.0000 -0.4794 -0.0033 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.7045 -0.0072 0.0047 -0.0003 0.5220 0.0133 -0.0032 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0255 -0.0027 0.0162 0.0013 -0.0069 0.0022 ( 58.78%) -0.7667* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0006 0.0005 0.0000 -0.0175 -0.0146 55. (0.00407) RY ( 1) C 1 s( 0.08%)p99.99( 96.67%)d41.44( 3.25%) 0.0000 -0.0027 0.0039 0.0275 0.0017 0.0000 0.0000 0.0000 0.0000 0.0047 -0.6469 0.0550 0.0109 -0.0004 0.7332 -0.0862 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.0787 0.0869 -0.0334 0.0840 0.0983 0.0300 56. (0.00156) RY ( 2) C 1 s( 0.00%)p 1.00( 83.11%)d 0.20( 16.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.7972 0.4416 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3159 0.0445 0.1770 0.1891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00087) RY ( 3) C 1 s( 33.12%)p 1.73( 57.20%)d 0.29( 9.68%) 0.0000 -0.0089 0.5738 0.0438 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0175 -0.5681 -0.0093 -0.0043 -0.0078 -0.4659 0.1774 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0337 -0.1098 0.0820 -0.1167 0.1709 -0.1846 58. (0.00037) RY ( 4) C 1 s( 25.06%)p 1.24( 31.01%)d 1.75( 43.93%) 0.0000 -0.0015 0.4908 -0.0984 0.0043 0.0000 0.0000 0.0000 0.0000 0.0226 0.2375 0.3002 0.2175 0.0065 0.2367 -0.0108 0.2439 0.0000 0.0000 0.0000 0.0000 0.5538 -0.1439 -0.2826 0.1675 -0.0589 0.0222 59. (0.00021) RY ( 5) C 1 s( 5.35%)p 2.67( 14.25%)d15.03( 80.40%) 0.0000 0.0047 0.2139 -0.0643 -0.0598 0.0000 0.0000 0.0000 0.0000 0.0061 -0.0557 -0.1110 -0.1704 -0.0278 0.0292 -0.3097 0.0231 0.0000 0.0000 0.0000 0.0000 0.2575 0.1817 0.5856 -0.1749 -0.4702 0.3318 60. (0.00018) RY ( 6) C 1 s( 0.00%)p 1.00( 32.69%)d 2.06( 67.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.0697 -0.5110 0.2462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6400 -0.1767 0.4818 -0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (0.00014) RY ( 7) C 1 s( 5.48%)p 5.07( 27.77%)d12.19( 66.75%) 0.0000 -0.0056 -0.0754 0.2146 -0.0546 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.2437 0.1024 0.3755 0.0088 -0.2101 0.1444 -0.0417 0.0000 0.0000 0.0000 0.0000 -0.1556 0.1004 -0.3716 0.1062 -0.6035 0.3460 62. (0.00004) RY ( 8) C 1 s( 0.00%)p 1.00( 57.96%)d 0.73( 42.04%) 63. (0.00004) RY ( 9) C 1 s( 29.55%)p 1.02( 30.21%)d 1.36( 40.24%) 64. (0.00002) RY (10) C 1 s( 0.00%)p 1.00( 22.20%)d 3.50( 77.80%) 65. (0.00001) RY (11) C 1 s( 4.71%)p17.16( 80.81%)d 3.07( 14.48%) 66. (0.00001) RY (12) C 1 s( 24.45%)p 1.45( 35.42%)d 1.64( 40.13%) 67. (0.00000) RY (13) C 1 s( 21.62%)p 1.33( 28.82%)d 2.29( 49.56%) 68. (0.00000) RY (14) C 1 s( 52.47%)p 0.53( 27.80%)d 0.38( 19.73%) 69. (0.00000) RY (15) C 1 s( 1.43%)p25.32( 36.24%)d43.54( 62.33%) 70. (0.00000) RY (16) C 1 s( 26.86%)p 2.22( 59.56%)d 0.51( 13.58%) 71. (0.00000) RY (17) C 1 s( 0.00%)p 1.00( 44.37%)d 1.25( 55.63%) 72. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 39.66%)d 1.52( 60.34%) 73. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 20.15%)d 3.96( 79.85%) 74. (0.00000) RY (20) C 1 s( 34.06%)p 0.34( 11.72%)d 1.59( 54.22%) 75. (0.00000) RY (21) C 1 s( 25.26%)p 1.87( 47.29%)d 1.09( 27.45%) 76. (0.00000) RY (22) C 1 s( 10.52%)p 1.47( 15.49%)d 7.03( 73.99%) 77. (0.00542) RY ( 1) C 2 s( 3.09%)p27.48( 84.85%)d 3.91( 12.06%) 0.0000 -0.0139 0.1700 0.0416 0.0079 0.0000 0.0000 0.0000 0.0000 0.0092 0.7924 -0.1733 0.0132 -0.0055 0.4332 0.0511 0.0011 0.0000 0.0000 0.0000 0.0000 0.1873 -0.2427 0.0730 0.0071 -0.1207 0.0818 78. (0.00437) RY ( 2) C 2 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.9837 0.1106 -0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0586 0.0773 0.0237 -0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 79. (0.00338) RY ( 3) C 2 s( 2.70%)p33.60( 90.61%)d 2.48( 6.69%) 0.0000 0.0164 0.0516 0.1547 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0065 -0.4566 0.0197 0.0146 -0.0170 0.8332 -0.0455 0.0197 0.0000 0.0000 0.0000 0.0000 -0.0394 0.0985 -0.0034 0.1143 -0.0457 0.2013 80. (0.00088) RY ( 4) C 2 s( 66.07%)p 0.16( 10.36%)d 0.36( 23.57%) 0.0000 0.0074 0.7966 -0.1587 -0.0315 0.0000 0.0000 0.0000 0.0000 0.0122 0.0606 0.1333 -0.0244 -0.0115 -0.0481 -0.2448 0.1381 0.0000 0.0000 0.0000 0.0000 -0.3704 0.2701 0.1317 -0.0768 -0.0481 0.0005 81. (0.00051) RY ( 5) C 2 s( 18.39%)p 1.82( 33.41%)d 2.62( 48.20%) 0.0000 0.0080 0.4154 -0.0895 -0.0575 0.0000 0.0000 0.0000 0.0000 0.0110 -0.2968 -0.3450 -0.0476 -0.0039 -0.1778 0.1787 -0.2469 0.0000 0.0000 0.0000 0.0000 0.4759 -0.1365 -0.1296 0.0804 -0.4422 0.1345 82. (0.00043) RY ( 6) C 2 s( 0.00%)p 1.00( 2.05%)d47.80( 97.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0193 -0.1413 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5215 -0.1072 -0.5805 -0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (0.00029) RY ( 7) C 2 s( 12.64%)p 2.87( 36.26%)d 4.04( 51.10%) 0.0000 -0.0047 0.2355 0.2621 -0.0474 0.0000 0.0000 0.0000 0.0000 0.0095 -0.1664 -0.1479 -0.1831 -0.0098 0.0323 0.0039 0.5275 0.0000 0.0000 0.0000 0.0000 0.1468 -0.4117 -0.1644 -0.1156 0.2940 -0.4394 84. (0.00023) RY ( 8) C 2 s( 0.00%)p 1.00( 33.85%)d 1.95( 66.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0227 -0.5775 0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2011 0.6962 -0.1546 0.3354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (0.00018) RY ( 9) C 2 s( 14.03%)p 2.43( 34.17%)d 3.69( 51.80%) 0.0000 -0.0049 0.0254 0.3642 -0.0841 0.0000 0.0000 0.0000 0.0000 0.0027 0.0690 -0.0727 0.3180 -0.0170 0.0271 0.4761 -0.0531 0.0000 0.0000 0.0000 0.0000 -0.3722 0.1926 -0.3116 -0.1037 -0.3430 -0.3417 86. (0.00015) RY (10) C 2 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0174 -0.3407 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5839 -0.3090 0.6656 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (0.00011) RY (11) C 2 s( 7.05%)p 8.33( 58.68%)d 4.86( 34.28%) 0.0000 0.0032 -0.0088 0.2260 -0.1389 0.0000 0.0000 0.0000 0.0000 -0.0137 0.0820 0.6224 0.1779 -0.0036 -0.0881 -0.1697 0.3525 0.0000 0.0000 0.0000 0.0000 0.4085 0.1191 -0.1930 0.1296 -0.3129 0.0990 88. (0.00010) RY (12) C 2 s( 50.99%)p 0.68( 34.77%)d 0.28( 14.24%) 89. (0.00008) RY (13) C 2 s( 15.28%)p 5.07( 77.52%)d 0.47( 7.20%) 90. (0.00004) RY (14) C 2 s( 0.87%)p25.04( 21.88%)d88.39( 77.24%) 91. (0.00001) RY (15) C 2 s( 75.62%)p 0.12( 9.18%)d 0.20( 15.20%) 92. (0.00001) RY (16) C 2 s( 2.87%)p 4.04( 11.57%)d29.86( 85.56%) 93. (0.00000) RY (17) C 2 s( 17.59%)p 2.25( 39.52%)d 2.44( 42.90%) 94. (0.00000) RY (18) C 2 s( 2.61%)p21.42( 56.00%)d15.83( 41.38%) 95. (0.00000) RY (19) C 2 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 96. (0.00000) RY (20) C 2 s( 10.32%)p 0.13( 1.30%)d 8.56( 88.37%) 97. (0.00000) RY (21) C 2 s( 0.00%)p 1.00( 51.44%)d 0.94( 48.56%) 98. (0.00000) RY (22) C 2 s( 0.00%)p 1.00( 91.94%)d 0.09( 8.06%) 99. (0.01395) RY ( 1) C 3 s( 10.44%)p 8.52( 88.90%)d 0.06( 0.66%) 0.0000 0.0544 0.3095 -0.0752 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0359 -0.9421 0.0147 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0250 -0.0065 0.0768 -0.0022 100. (0.00621) RY ( 2) C 3 s( 0.00%)p 1.00( 11.09%)d 8.02( 88.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0644 -0.2939 -0.1390 -0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9299 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 101. (0.00512) RY ( 3) C 3 s( 0.00%)p 1.00( 82.63%)d 0.21( 17.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0172 0.9059 0.0274 -0.0673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4166 0.0093 0.0000 0.0000 0.0000 0.0000 102. (0.00201) RY ( 4) C 3 s( 0.00%)p 1.00( 23.98%)d 3.17( 76.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0231 0.3983 -0.2519 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8209 -0.2938 0.0000 0.0000 0.0000 0.0000 103. (0.00107) RY ( 5) C 3 s( 20.84%)p 0.88( 18.38%)d 2.92( 60.78%) 0.0000 -0.0012 0.4564 -0.0038 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0279 0.1494 -0.3999 -0.0284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 0.4631 0.0497 0.5950 104. (0.00060) RY ( 6) C 3 s( 47.87%)p 0.11( 5.40%)d 0.98( 46.74%) 0.0000 0.0042 0.5431 0.4262 -0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.1077 0.0881 0.1846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0715 0.0950 -0.5195 -0.4282 105. (0.00040) RY ( 7) C 3 s( 0.00%)p 1.00( 58.65%)d 0.71( 41.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0640 -0.1007 -0.7564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2680 0.5846 0.0000 0.0000 0.0000 0.0000 106. (0.00026) RY ( 8) C 3 s( 15.27%)p 0.57( 8.64%)d 4.98( 76.10%) 0.0000 -0.0166 0.2826 -0.2558 -0.0840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.0743 -0.2808 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7173 -0.4179 -0.2224 0.1496 107. (0.00026) RY ( 9) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.9792 -0.2030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00016) RY (10) C 3 s( 0.00%)p 1.00( 88.75%)d 0.13( 11.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0168 0.8254 0.0438 0.4516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3067 -0.1359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109. (0.00009) RY (11) C 3 s( 0.00%)p 1.00( 66.30%)d 0.51( 33.70%) 110. (0.00006) RY (12) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 111. (0.00005) RY (13) C 3 s( 29.62%)p 1.83( 54.27%)d 0.54( 16.12%) 112. (0.00002) RY (14) C 3 s( 4.09%)p18.30( 74.82%)d 5.16( 21.09%) 113. (0.00001) RY (15) C 3 s( 37.67%)p 0.43( 16.01%)d 1.23( 46.33%) 114. (0.00001) RY (16) C 3 s( 0.00%)p 1.00( 54.26%)d 0.84( 45.74%) 115. (0.00000) RY (17) C 3 s( 80.20%)p 0.11( 8.46%)d 0.14( 11.33%) 116. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 68.51%)d 0.46( 31.49%) 117. (0.00000) RY (19) C 3 s( 0.00%)p 1.00( 88.50%)d 0.13( 11.50%) 118. (0.00000) RY (20) C 3 s( 2.12%)p 0.23( 0.49%)d45.95( 97.39%) 119. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 57.69%)d 0.73( 42.31%) 120. (0.00000) RY (22) C 3 s( 52.13%)p 0.47( 24.55%)d 0.45( 23.33%) 121. (0.00542) RY ( 1) C 4 s( 3.09%)p27.48( 84.85%)d 3.91( 12.06%) 0.0000 -0.0139 0.1700 0.0416 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.7924 0.1733 -0.0132 -0.0055 0.4332 0.0511 0.0011 0.0000 0.0000 0.0000 0.0000 -0.1873 0.2427 0.0730 0.0071 -0.1207 0.0818 122. (0.00437) RY ( 2) C 4 s( 0.00%)p 1.00( 98.82%)d 0.01( 1.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.9837 0.1106 -0.0898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0586 -0.0773 0.0237 -0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123. (0.00338) RY ( 3) C 4 s( 2.70%)p33.60( 90.61%)d 2.48( 6.69%) 0.0000 0.0164 0.0516 0.1547 -0.0104 0.0000 0.0000 0.0000 0.0000 -0.0065 0.4566 -0.0197 -0.0146 -0.0170 0.8332 -0.0455 0.0197 0.0000 0.0000 0.0000 0.0000 0.0394 -0.0985 -0.0034 0.1143 -0.0457 0.2013 124. (0.00088) RY ( 4) C 4 s( 66.07%)p 0.16( 10.36%)d 0.36( 23.57%) 0.0000 0.0074 0.7966 -0.1587 -0.0315 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0606 -0.1333 0.0244 -0.0115 -0.0481 -0.2448 0.1381 0.0000 0.0000 0.0000 0.0000 0.3704 -0.2701 0.1317 -0.0768 -0.0481 0.0005 125. (0.00051) RY ( 5) C 4 s( 18.39%)p 1.82( 33.41%)d 2.62( 48.20%) 0.0000 0.0080 0.4154 -0.0895 -0.0575 0.0000 0.0000 0.0000 0.0000 -0.0110 0.2968 0.3450 0.0476 -0.0039 -0.1778 0.1787 -0.2469 0.0000 0.0000 0.0000 0.0000 -0.4759 0.1365 -0.1296 0.0804 -0.4422 0.1345 126. (0.00043) RY ( 6) C 4 s( 0.00%)p 1.00( 2.05%)d47.80( 97.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0193 0.1413 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5215 -0.1072 0.5805 0.5991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 127. (0.00029) RY ( 7) C 4 s( 12.64%)p 2.87( 36.26%)d 4.04( 51.10%) 0.0000 -0.0047 0.2355 0.2621 -0.0474 0.0000 0.0000 0.0000 0.0000 -0.0095 0.1664 0.1479 0.1831 -0.0098 0.0323 0.0039 0.5275 0.0000 0.0000 0.0000 0.0000 -0.1468 0.4117 -0.1644 -0.1156 0.2940 -0.4394 128. (0.00023) RY ( 8) C 4 s( 0.00%)p 1.00( 33.85%)d 1.95( 66.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0227 0.5775 -0.0664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2011 0.6962 0.1546 -0.3354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 129. (0.00018) RY ( 9) C 4 s( 14.03%)p 2.43( 34.17%)d 3.69( 51.80%) 0.0000 -0.0049 0.0254 0.3642 -0.0841 0.0000 0.0000 0.0000 0.0000 -0.0027 -0.0690 0.0727 -0.3180 -0.0170 0.0271 0.4761 -0.0531 0.0000 0.0000 0.0000 0.0000 0.3722 -0.1926 -0.3116 -0.1037 -0.3430 -0.3417 130. (0.00015) RY (10) C 4 s( 0.00%)p 1.00( 12.06%)d 7.29( 87.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0174 -0.3407 0.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5839 0.3090 0.6656 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 131. (0.00011) RY (11) C 4 s( 7.05%)p 8.33( 58.68%)d 4.86( 34.28%) 0.0000 0.0032 -0.0088 0.2260 -0.1389 0.0000 0.0000 0.0000 0.0000 0.0137 -0.0820 -0.6224 -0.1779 -0.0036 -0.0881 -0.1697 0.3525 0.0000 0.0000 0.0000 0.0000 -0.4085 -0.1191 -0.1930 0.1296 -0.3129 0.0990 132. (0.00010) RY (12) C 4 s( 50.99%)p 0.68( 34.77%)d 0.28( 14.24%) 133. (0.00008) RY (13) C 4 s( 15.28%)p 5.07( 77.52%)d 0.47( 7.20%) 134. (0.00004) RY (14) C 4 s( 0.87%)p25.04( 21.88%)d88.39( 77.24%) 135. (0.00001) RY (15) C 4 s( 75.62%)p 0.12( 9.18%)d 0.20( 15.20%) 136. (0.00001) RY (16) C 4 s( 2.87%)p 4.04( 11.57%)d29.86( 85.56%) 137. (0.00000) RY (17) C 4 s( 17.59%)p 2.25( 39.52%)d 2.44( 42.89%) 138. (0.00000) RY (18) C 4 s( 2.61%)p21.42( 56.00%)d15.83( 41.38%) 139. (0.00000) RY (19) C 4 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 140. (0.00000) RY (20) C 4 s( 10.32%)p 0.13( 1.30%)d 8.56( 88.37%) 141. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 51.44%)d 0.94( 48.56%) 142. (0.00000) RY (22) C 4 s( 0.00%)p 1.00( 91.94%)d 0.09( 8.06%) 143. (0.00601) RY ( 1) C 5 s( 1.04%)p84.66( 87.97%)d10.58( 10.99%) 0.0000 0.0190 0.0986 -0.0153 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0202 -0.8944 -0.0554 -0.0209 0.0161 -0.2683 -0.0537 -0.0261 0.0000 0.0000 0.0000 0.0000 -0.1611 0.2502 0.0043 -0.0515 0.0650 -0.1203 144. (0.00192) RY ( 2) C 5 s( 3.75%)p24.19( 90.78%)d 1.46( 5.47%) 0.0000 -0.0079 0.1923 0.0152 0.0154 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.2412 -0.1011 0.0593 0.0348 0.8643 0.2834 -0.0838 0.0000 0.0000 0.0000 0.0000 -0.0642 0.0946 0.0611 0.0500 -0.0768 0.1717 145. (0.00131) RY ( 3) C 5 s( 0.00%)p 1.00( 79.97%)d 0.25( 20.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.8002 -0.3922 0.0723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2623 0.1578 -0.3241 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (0.00105) RY ( 4) C 5 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 0.4340 0.2750 0.1364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1663 -0.3119 0.7207 0.2694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (0.00048) RY ( 5) C 5 s( 26.87%)p 0.63( 16.84%)d 2.09( 56.29%) 0.0000 -0.0071 0.5178 0.0222 0.0009 0.0000 0.0000 0.0000 0.0000 0.0006 0.2527 0.2889 -0.1214 -0.0034 0.0092 -0.0786 0.0019 0.0000 0.0000 0.0000 0.0000 -0.6186 0.1857 0.1003 -0.0542 0.3396 -0.1320 148. (0.00032) RY ( 6) C 5 s( 27.27%)p 1.23( 33.62%)d 1.43( 39.12%) 0.0000 0.0171 0.4624 -0.2383 0.0422 0.0000 0.0000 0.0000 0.0000 0.0217 0.0436 -0.2350 -0.2520 -0.0046 -0.1934 -0.0249 0.4208 0.0000 0.0000 0.0000 0.0000 0.0956 0.1173 0.1203 0.1352 -0.3354 0.4722 149. (0.00020) RY ( 7) C 5 s( 21.44%)p 1.33( 28.49%)d 2.34( 50.07%) 0.0000 0.0057 0.4516 0.0958 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0232 0.0294 -0.4249 -0.0142 -0.0113 -0.0502 -0.0433 -0.3134 0.0000 0.0000 0.0000 0.0000 0.4582 -0.1684 0.2437 -0.0911 0.4152 -0.1494 150. (0.00016) RY ( 8) C 5 s( 2.49%)p35.63( 88.66%)d 3.56( 8.85%) 0.0000 0.0102 0.0006 0.1250 0.0956 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0300 -0.1921 0.1438 0.0233 0.2895 -0.7940 0.3367 0.0000 0.0000 0.0000 0.0000 -0.0452 -0.0829 0.0465 -0.1255 -0.1205 -0.2172 151. (0.00012) RY ( 9) C 5 s( 0.35%)p45.54( 16.04%)d99.99( 83.60%) 0.0000 0.0310 -0.0307 0.0294 0.0275 0.0000 0.0000 0.0000 0.0000 0.0074 0.0116 0.3054 0.1605 0.0010 -0.0579 -0.0179 -0.1937 0.0000 0.0000 0.0000 0.0000 0.0816 0.1253 0.7266 -0.4066 -0.3404 0.0674 152. (0.00006) RY (10) C 5 s( 0.00%)p 1.00( 16.12%)d 5.20( 83.88%) 153. (0.00005) RY (11) C 5 s( 8.01%)p 7.17( 57.41%)d 4.32( 34.58%) 154. (0.00002) RY (12) C 5 s( 76.82%)p 0.24( 18.24%)d 0.06( 4.94%) 155. (0.00002) RY (13) C 5 s( 0.00%)p 1.00( 32.50%)d 2.08( 67.50%) 156. (0.00001) RY (14) C 5 s( 14.31%)p 0.86( 12.28%)d 5.13( 73.41%) 157. (0.00001) RY (15) C 5 s( 7.78%)p10.05( 78.26%)d 1.79( 13.96%) 158. (0.00000) RY (16) C 5 s( 21.92%)p 1.22( 26.78%)d 2.34( 51.30%) 159. (0.00000) RY (17) C 5 s( 0.00%)p 1.00( 46.35%)d 1.16( 53.65%) 160. (0.00000) RY (18) C 5 s( 0.00%)p 1.00( 1.25%)d79.03( 98.75%) 161. (0.00000) RY (19) C 5 s( 36.54%)p 0.15( 5.50%)d 1.59( 57.96%) 162. (0.00000) RY (20) C 5 s( 0.00%)p 1.00( 95.55%)d 0.05( 4.45%) 163. (0.00000) RY (21) C 5 s( 6.23%)p 4.93( 30.71%)d10.13( 63.06%) 164. (0.00000) RY (22) C 5 s( 45.36%)p 0.19( 8.52%)d 1.02( 46.12%) 165. (0.00595) RY ( 1) C 6 s( 0.50%)p99.99( 89.32%)d20.19( 10.18%) 0.0000 0.0262 0.0632 -0.0188 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0202 0.9293 -0.1671 -0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0993 0.1465 -0.1326 0.2299 166. (0.00431) RY ( 2) C 6 s( 0.00%)p 1.00( 93.88%)d 0.07( 6.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0480 0.9440 0.1970 -0.0812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2423 -0.0499 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 167. (0.00167) RY ( 3) C 6 s( 0.00%)p 1.00( 99.28%)d 0.01( 0.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0540 0.8708 0.4402 0.1944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 0.0806 0.0000 0.0000 0.0000 0.0000 168. (0.00034) RY ( 4) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.7381 0.6747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 169. (0.00026) RY ( 5) C 6 s( 0.00%)p 1.00( 42.96%)d 1.33( 57.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0151 -0.2041 0.4689 -0.4098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2325 0.7186 0.0000 0.0000 0.0000 0.0000 170. (0.00024) RY ( 6) C 6 s( 42.13%)p 0.25( 10.45%)d 1.13( 47.41%) 0.0000 -0.0092 0.6397 -0.0307 0.1054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.1428 0.2690 -0.1085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4526 0.1226 -0.5041 0.0136 171. (0.00014) RY ( 7) C 6 s( 0.00%)p 1.00( 75.65%)d 0.32( 24.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 0.3933 -0.7503 -0.1948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2956 0.3952 0.0000 0.0000 0.0000 0.0000 172. (0.00012) RY ( 8) C 6 s( 37.67%)p 0.19( 7.23%)d 1.46( 55.11%) 0.0000 -0.0072 0.5918 -0.1505 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.1222 -0.1513 -0.1846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 -0.1108 0.6399 -0.3589 173. (0.00005) RY ( 9) C 6 s( 12.83%)p 1.10( 14.07%)d 5.70( 73.10%) 174. (0.00003) RY (10) C 6 s( 0.00%)p 1.00( 77.06%)d 0.30( 22.94%) 175. (0.00002) RY (11) C 6 s( 24.27%)p 2.53( 61.50%)d 0.59( 14.23%) 176. (0.00001) RY (12) C 6 s( 0.00%)p 1.00( 5.12%)d18.52( 94.88%) 177. (0.00001) RY (13) C 6 s( 46.03%)p 0.52( 24.04%)d 0.65( 29.92%) 178. (0.00001) RY (14) C 6 s( 0.00%)p 1.00( 57.24%)d 0.75( 42.76%) 179. (0.00000) RY (15) C 6 s( 50.20%)p 0.24( 12.30%)d 0.75( 37.50%) 180. (0.00000) RY (16) C 6 s( 58.34%)p 0.10( 6.05%)d 0.61( 35.61%) 181. (0.00000) RY (17) C 6 s( 18.79%)p 2.31( 43.33%)d 2.02( 37.89%) 182. (0.00000) RY (18) C 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 183. (0.00000) RY (19) C 6 s( 9.41%)p 3.37( 31.74%)d 6.26( 58.85%) 184. (0.00000) RY (20) C 6 s( 0.00%)p 1.00( 43.62%)d 1.29( 56.38%) 185. (0.00000) RY (21) C 6 s( 0.00%)p 1.00( 7.43%)d12.46( 92.57%) 186. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 97.84%)d 0.02( 2.16%) 187. (0.00601) RY ( 1) C 7 s( 1.04%)p84.66( 87.97%)d10.58( 10.99%) 0.0000 0.0190 0.0986 -0.0153 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0202 0.8944 0.0554 0.0209 0.0161 -0.2683 -0.0537 -0.0261 0.0000 0.0000 0.0000 0.0000 0.1611 -0.2502 0.0043 -0.0515 0.0650 -0.1203 188. (0.00192) RY ( 2) C 7 s( 3.75%)p24.19( 90.78%)d 1.46( 5.47%) 0.0000 -0.0079 0.1923 0.0152 0.0154 0.0000 0.0000 0.0000 0.0000 0.0154 0.2412 0.1011 -0.0593 0.0348 0.8643 0.2834 -0.0838 0.0000 0.0000 0.0000 0.0000 0.0642 -0.0946 0.0611 0.0500 -0.0768 0.1717 189. (0.00131) RY ( 3) C 7 s( 0.00%)p 1.00( 79.97%)d 0.25( 20.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.8002 -0.3922 0.0723 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2623 -0.1578 -0.3241 -0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 190. (0.00105) RY ( 4) C 7 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 0.4340 0.2750 0.1364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1663 0.3119 0.7207 0.2694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 191. (0.00048) RY ( 5) C 7 s( 26.87%)p 0.63( 16.84%)d 2.09( 56.29%) 0.0000 -0.0071 0.5178 0.0222 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.2527 -0.2889 0.1214 -0.0034 0.0092 -0.0786 0.0019 0.0000 0.0000 0.0000 0.0000 0.6186 -0.1857 0.1003 -0.0542 0.3396 -0.1320 192. (0.00032) RY ( 6) C 7 s( 27.27%)p 1.23( 33.62%)d 1.43( 39.12%) 0.0000 0.0171 0.4624 -0.2383 0.0422 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0436 0.2350 0.2520 -0.0046 -0.1934 -0.0249 0.4208 0.0000 0.0000 0.0000 0.0000 -0.0956 -0.1173 0.1203 0.1352 -0.3354 0.4722 193. (0.00020) RY ( 7) C 7 s( 21.44%)p 1.33( 28.49%)d 2.34( 50.07%) 0.0000 0.0057 0.4516 0.0958 -0.0354 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0294 0.4249 0.0142 -0.0113 -0.0502 -0.0433 -0.3134 0.0000 0.0000 0.0000 0.0000 -0.4582 0.1684 0.2437 -0.0911 0.4152 -0.1494 194. (0.00016) RY ( 8) C 7 s( 2.49%)p35.63( 88.66%)d 3.56( 8.85%) 0.0000 0.0102 0.0006 0.1250 0.0956 0.0000 0.0000 0.0000 0.0000 0.0038 0.0300 0.1921 -0.1438 0.0233 0.2895 -0.7940 0.3367 0.0000 0.0000 0.0000 0.0000 0.0452 0.0829 0.0465 -0.1255 -0.1205 -0.2172 195. (0.00012) RY ( 9) C 7 s( 0.35%)p45.54( 16.04%)d99.99( 83.60%) 0.0000 0.0310 -0.0307 0.0294 0.0275 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.0116 -0.3054 -0.1605 0.0010 -0.0579 -0.0179 -0.1937 0.0000 0.0000 0.0000 0.0000 -0.0816 -0.1253 0.7266 -0.4066 -0.3404 0.0674 196. (0.00006) RY (10) C 7 s( 0.00%)p 1.00( 16.12%)d 5.20( 83.88%) 197. (0.00005) RY (11) C 7 s( 8.01%)p 7.17( 57.41%)d 4.32( 34.58%) 198. (0.00002) RY (12) C 7 s( 76.82%)p 0.24( 18.24%)d 0.06( 4.94%) 199. (0.00002) RY (13) C 7 s( 0.00%)p 1.00( 32.50%)d 2.08( 67.50%) 200. (0.00001) RY (14) C 7 s( 14.31%)p 0.86( 12.28%)d 5.13( 73.41%) 201. (0.00001) RY (15) C 7 s( 7.79%)p10.05( 78.26%)d 1.79( 13.96%) 202. (0.00000) RY (16) C 7 s( 21.92%)p 1.22( 26.78%)d 2.34( 51.30%) 203. (0.00000) RY (17) C 7 s( 0.00%)p 1.00( 46.35%)d 1.16( 53.65%) 204. (0.00000) RY (18) C 7 s( 0.00%)p 1.00( 1.25%)d79.03( 98.75%) 205. (0.00000) RY (19) C 7 s( 36.53%)p 0.15( 5.50%)d 1.59( 57.97%) 206. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 95.55%)d 0.05( 4.45%) 207. (0.00000) RY (21) C 7 s( 6.23%)p 4.93( 30.71%)d10.12( 63.06%) 208. (0.00000) RY (22) C 7 s( 45.37%)p 0.19( 8.52%)d 1.02( 46.11%) 209. (0.00116) RY ( 1) H 8 s( 97.38%)p 0.03( 2.62%) 0.0046 0.9868 -0.0080 0.0000 0.0640 -0.1485 210. (0.00023) RY ( 2) H 8 s( 60.45%)p 0.65( 39.55%) -0.0143 0.0701 0.7742 0.0000 -0.6078 0.1615 211. (0.00012) RY ( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 212. (0.00005) RY ( 4) H 8 s( 4.52%)p21.11( 95.48%) 213. (0.00003) RY ( 5) H 8 s( 37.71%)p 1.65( 62.29%) 214. (0.00172) RY ( 1) H 9 s( 96.19%)p 0.04( 3.81%) 0.0055 0.9807 -0.0089 0.0000 0.0000 -0.1951 215. (0.00017) RY ( 2) H 9 s( 57.33%)p 0.74( 42.67%) -0.0158 0.1368 0.7445 0.0000 0.0000 0.6532 216. (0.00017) RY ( 3) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 217. (0.00004) RY ( 4) H 9 s( 0.00%)p 1.00(100.00%) 218. (0.00002) RY ( 5) H 9 s( 46.54%)p 1.15( 53.46%) 219. (0.00116) RY ( 1) H 10 s( 97.38%)p 0.03( 2.62%) 0.0046 0.9868 -0.0080 0.0000 -0.0640 -0.1485 220. (0.00023) RY ( 2) H 10 s( 60.45%)p 0.65( 39.55%) -0.0143 0.0701 0.7742 0.0000 0.6078 0.1615 221. (0.00012) RY ( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 222. (0.00005) RY ( 4) H 10 s( 4.52%)p21.11( 95.48%) 223. (0.00003) RY ( 5) H 10 s( 37.71%)p 1.65( 62.29%) 224. (0.00407) RY ( 1) C 11 s( 0.08%)p99.99( 96.67%)d41.44( 3.25%) 0.0000 -0.0027 0.0039 0.0275 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0047 0.6469 -0.0550 -0.0109 -0.0004 0.7332 -0.0862 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0787 -0.0869 -0.0334 0.0840 0.0983 0.0300 225. (0.00156) RY ( 2) C 11 s( 0.00%)p 1.00( 83.11%)d 0.20( 16.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.7972 0.4416 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3159 -0.0445 0.1770 0.1891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 226. (0.00087) RY ( 3) C 11 s( 33.12%)p 1.73( 57.20%)d 0.29( 9.68%) 0.0000 -0.0089 0.5738 0.0438 0.0014 0.0000 0.0000 0.0000 0.0000 0.0175 0.5681 0.0093 0.0043 -0.0078 -0.4659 0.1774 -0.0148 0.0000 0.0000 0.0000 0.0000 -0.0337 0.1098 0.0820 -0.1167 0.1709 -0.1846 227. (0.00037) RY ( 4) C 11 s( 25.06%)p 1.24( 31.01%)d 1.75( 43.93%) 0.0000 -0.0015 0.4908 -0.0984 0.0043 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2375 -0.3002 -0.2175 0.0065 0.2367 -0.0108 0.2439 0.0000 0.0000 0.0000 0.0000 -0.5538 0.1439 -0.2826 0.1675 -0.0589 0.0222 228. (0.00021) RY ( 5) C 11 s( 5.35%)p 2.67( 14.25%)d15.03( 80.40%) 0.0000 0.0047 0.2139 -0.0643 -0.0598 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0557 0.1110 0.1704 -0.0278 0.0292 -0.3097 0.0231 0.0000 0.0000 0.0000 0.0000 -0.2575 -0.1817 0.5856 -0.1749 -0.4702 0.3318 229. (0.00018) RY ( 6) C 11 s( 0.00%)p 1.00( 32.69%)d 2.06( 67.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.0697 0.5110 -0.2462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6400 -0.1767 -0.4818 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 230. (0.00014) RY ( 7) C 11 s( 5.48%)p 5.07( 27.77%)d12.19( 66.75%) 0.0000 -0.0056 -0.0754 0.2146 -0.0546 0.0000 0.0000 0.0000 0.0000 0.0036 0.2437 -0.1024 -0.3755 0.0088 -0.2101 0.1444 -0.0417 0.0000 0.0000 0.0000 0.0000 0.1556 -0.1004 -0.3716 0.1062 -0.6035 0.3460 231. (0.00004) RY ( 8) C 11 s( 0.00%)p 1.00( 57.96%)d 0.73( 42.04%) 232. (0.00004) RY ( 9) C 11 s( 29.55%)p 1.02( 30.21%)d 1.36( 40.24%) 233. (0.00002) RY (10) C 11 s( 0.00%)p 1.00( 22.20%)d 3.50( 77.80%) 234. (0.00001) RY (11) C 11 s( 4.71%)p17.16( 80.81%)d 3.07( 14.48%) 235. (0.00001) RY (12) C 11 s( 24.45%)p 1.45( 35.42%)d 1.64( 40.13%) 236. (0.00000) RY (13) C 11 s( 21.63%)p 1.33( 28.82%)d 2.29( 49.56%) 237. (0.00000) RY (14) C 11 s( 52.47%)p 0.53( 27.80%)d 0.38( 19.73%) 238. (0.00000) RY (15) C 11 s( 1.43%)p25.33( 36.24%)d43.57( 62.33%) 239. (0.00000) RY (16) C 11 s( 26.86%)p 2.22( 59.56%)d 0.51( 13.58%) 240. (0.00000) RY (17) C 11 s( 0.00%)p 1.00( 44.37%)d 1.25( 55.63%) 241. (0.00000) RY (18) C 11 s( 0.00%)p 1.00( 39.66%)d 1.52( 60.34%) 242. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 20.15%)d 3.96( 79.85%) 243. (0.00000) RY (20) C 11 s( 34.06%)p 0.34( 11.72%)d 1.59( 54.22%) 244. (0.00000) RY (21) C 11 s( 25.26%)p 1.87( 47.29%)d 1.09( 27.45%) 245. (0.00000) RY (22) C 11 s( 10.52%)p 1.47( 15.49%)d 7.03( 73.99%) 246. (0.00188) RY ( 1) H 12 s( 99.38%)p 0.01( 0.62%) 0.0024 0.9969 0.0004 -0.0553 -0.0562 0.0039 247. (0.00010) RY ( 2) H 12 s( 73.87%)p 0.35( 26.13%) 248. (0.00005) RY ( 3) H 12 s( 11.74%)p 7.52( 88.26%) 249. (0.00003) RY ( 4) H 12 s( 2.64%)p36.94( 97.36%) 250. (0.00001) RY ( 5) H 12 s( 12.43%)p 7.05( 87.57%) 251. (0.00188) RY ( 1) H 13 s( 99.38%)p 0.01( 0.62%) 0.0024 0.9969 0.0004 0.0553 -0.0562 0.0039 252. (0.00010) RY ( 2) H 13 s( 73.87%)p 0.35( 26.13%) 253. (0.00005) RY ( 3) H 13 s( 11.74%)p 7.52( 88.26%) 254. (0.00003) RY ( 4) H 13 s( 2.64%)p36.94( 97.36%) 255. (0.00001) RY ( 5) H 13 s( 12.43%)p 7.05( 87.57%) 256. (0.00103) RY ( 1) H 14 s( 97.65%)p 0.02( 2.35%) 0.0029 0.9882 0.0001 0.0000 -0.1514 0.0235 257. (0.00007) RY ( 2) H 14 s( 84.16%)p 0.19( 15.84%) 258. (0.00003) RY ( 3) H 14 s( 2.40%)p40.70( 97.60%) 259. (0.00002) RY ( 4) H 14 s( 0.00%)p 1.00(100.00%) 260. (0.00001) RY ( 5) H 14 s( 15.85%)p 5.31( 84.15%) 261. (0.00483) RY ( 1) O 15 s( 0.00%)p 1.00( 98.93%)d 0.01( 1.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.9937 -0.0384 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0761 0.0702 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 262. (0.00250) RY ( 2) O 15 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.9889 0.0844 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.1205 0.0000 0.0000 0.0000 0.0000 263. (0.00083) RY ( 3) O 15 s( 25.91%)p 2.80( 72.51%)d 0.06( 1.58%) 0.0000 -0.0053 0.5089 -0.0108 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.7346 -0.4292 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.0047 0.1095 -0.0574 264. (0.00011) RY ( 4) O 15 s( 48.99%)p 1.00( 49.22%)d 0.04( 1.79%) 0.0000 0.0042 0.6278 -0.3092 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.6273 -0.2992 0.0943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1157 0.0558 0.0256 -0.0276 265. (0.00008) RY ( 5) O 15 s( 0.00%)p 1.00( 5.33%)d17.75( 94.67%) 266. (0.00006) RY ( 6) O 15 s( 33.27%)p 1.91( 63.64%)d 0.09( 3.10%) 267. (0.00002) RY ( 7) O 15 s( 0.00%)p 1.00( 91.44%)d 0.09( 8.56%) 268. (0.00002) RY ( 8) O 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 269. (0.00001) RY ( 9) O 15 s( 1.48%)p 9.00( 13.31%)d57.62( 85.22%) 270. (0.00001) RY (10) O 15 s( 0.00%)p 1.00( 40.10%)d 1.49( 59.90%) 271. (0.00001) RY (11) O 15 s( 37.15%)p 0.12( 4.45%)d 1.57( 58.41%) 272. (0.00000) RY (12) O 15 s( 0.00%)p 1.00( 66.37%)d 0.51( 33.63%) 273. (0.00000) RY (13) O 15 s( 8.44%)p 8.90( 75.14%)d 1.94( 16.42%) 274. (0.00000) RY (14) O 15 s( 0.00%)p 1.00( 26.96%)d 2.71( 73.04%) 275. (0.00000) RY (15) O 15 s( 0.00%)p 1.00( 93.93%)d 0.06( 6.07%) 276. (0.00000) RY (16) O 15 s( 28.15%)p 0.33( 9.29%)d 2.22( 62.56%) 277. (0.00000) RY (17) O 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 278. (0.00000) RY (18) O 15 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 279. (0.00000) RY (19) O 15 s( 35.72%)p 0.26( 9.24%)d 1.54( 55.04%) 280. (0.00000) RY (20) O 15 s( 0.00%)p 1.00( 77.94%)d 0.28( 22.06%) 281. (0.00000) RY (21) O 15 s( 44.56%)p 0.03( 1.35%)d 1.21( 54.09%) 282. (0.00000) RY (22) O 15 s( 36.38%)p 0.06( 2.21%)d 1.69( 61.41%) 283. (0.00188) RY ( 1) H 16 s( 99.38%)p 0.01( 0.62%) 0.0024 0.9969 0.0004 -0.0553 0.0562 0.0039 284. (0.00010) RY ( 2) H 16 s( 73.87%)p 0.35( 26.13%) 285. (0.00005) RY ( 3) H 16 s( 11.74%)p 7.52( 88.26%) 286. (0.00003) RY ( 4) H 16 s( 2.64%)p36.94( 97.36%) 287. (0.00001) RY ( 5) H 16 s( 12.43%)p 7.05( 87.57%) 288. (0.00103) RY ( 1) H 17 s( 97.65%)p 0.02( 2.35%) 0.0029 0.9882 0.0001 0.0000 0.1514 0.0235 289. (0.00007) RY ( 2) H 17 s( 84.16%)p 0.19( 15.84%) 290. (0.00003) RY ( 3) H 17 s( 2.40%)p40.70( 97.60%) 291. (0.00002) RY ( 4) H 17 s( 0.00%)p 1.00(100.00%) 292. (0.00001) RY ( 5) H 17 s( 15.85%)p 5.31( 84.15%) 293. (0.00188) RY ( 1) H 18 s( 99.38%)p 0.01( 0.62%) 0.0024 0.9969 0.0004 0.0553 0.0562 0.0039 294. (0.00010) RY ( 2) H 18 s( 73.87%)p 0.35( 26.13%) 295. (0.00005) RY ( 3) H 18 s( 11.74%)p 7.52( 88.26%) 296. (0.00003) RY ( 4) H 18 s( 2.64%)p36.94( 97.36%) 297. (0.00001) RY ( 5) H 18 s( 12.43%)p 7.05( 87.57%) 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) C 6 -- -- 89.3 0.0 -- -- -- -- 11. LP ( 1) O 15 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2) O 15 -- -- 90.6 270.0 -- -- -- -- 17. BD ( 1) C 2- C 3 58.0 270.0 -- -- -- 120.1 90.0 1.9 19. BD ( 2) C 2- C 7 179.0 270.0 91.2 359.7 88.8 88.7 180.1 88.7 20. BD ( 1) C 3- C 4 122.0 270.0 120.1 270.0 1.9 -- -- -- 22. BD ( 2) C 3- O 15 0.0 0.0 86.4 0.0 86.4 91.0 180.0 89.0 24. BD ( 2) C 4- C 5 179.0 90.0 91.2 179.7 88.8 88.7 0.1 88.7 26. BD ( 1) C 5- C 6 121.0 90.0 123.9 90.0 2.8 62.1 270.0 3.1 28. BD ( 1) C 6- C 7 59.0 90.0 62.1 90.0 3.1 123.9 270.0 2.8 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. C 2:- C 7-: C 6 56.1/43.9 3.3103 19 10 25 26 10 2. C 4:- C 5-: C 6 56.1/43.9 3.3103 24 10 35 36 10 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) C 6 40. BD*( 2) C 2- C 7 116.16 0.20 0.136 10. LP ( 1) C 6 45. BD*( 2) C 4- C 5 116.16 0.20 0.136 10. LP ( 1) C 6 145. RY ( 3) C 5 1.26 0.58 0.024 10. LP ( 1) C 6 146. RY ( 4) C 5 2.60 1.95 0.064 10. LP ( 1) C 6 166. RY ( 2) C 6 5.56 0.48 0.046 10. LP ( 1) C 6 178. RY (14) C 6 0.81 0.95 0.025 10. LP ( 1) C 6 184. RY (20) C 6 0.91 1.24 0.030 10. LP ( 1) C 6 189. RY ( 3) C 7 1.26 0.58 0.024 10. LP ( 1) C 6 190. RY ( 4) C 7 2.60 1.95 0.064 10. LP ( 1) C 6 216. RY ( 3) H 9 0.73 1.95 0.034 11. LP ( 1) O 15 38. BD*( 1) C 2- C 3 1.62 1.21 0.039 11. LP ( 1) O 15 41. BD*( 1) C 3- C 4 1.62 1.21 0.039 11. LP ( 1) O 15 99. RY ( 1) C 3 9.96 1.70 0.116 11. LP ( 1) O 15 111. RY (13) C 3 0.56 3.80 0.041 12. LP ( 2) O 15 36. BD*( 1) C 1- H 17 0.86 0.73 0.022 12. LP ( 2) O 15 38. BD*( 1) C 2- C 3 19.07 0.88 0.116 12. LP ( 2) O 15 39. BD*( 1) C 2- C 7 0.52 0.95 0.020 12. LP ( 2) O 15 41. BD*( 1) C 3- C 4 19.07 0.88 0.116 12. LP ( 2) O 15 44. BD*( 1) C 4- C 5 0.52 0.95 0.020 12. LP ( 2) O 15 54. BD*( 1) C 11- H 14 0.86 0.73 0.022 12. LP ( 2) O 15 101. RY ( 3) C 3 0.67 1.68 0.030 12. LP ( 2) O 15 102. RY ( 4) C 3 1.44 2.92 0.058 13. BD ( 1) C 1- C 2 35. BD*( 1) C 1- H 16 0.69 1.06 0.024 13. BD ( 1) C 1- C 2 36. BD*( 1) C 1- H 17 0.50 1.05 0.021 13. BD ( 1) C 1- C 2 37. BD*( 1) C 1- H 18 0.69 1.06 0.024 13. BD ( 1) C 1- C 2 38. BD*( 1) C 2- C 3 1.26 1.20 0.035 13. BD ( 1) C 1- C 2 39. BD*( 1) C 2- C 7 1.95 1.27 0.045 13. BD ( 1) C 1- C 2 41. BD*( 1) C 3- C 4 2.49 1.20 0.049 13. BD ( 1) C 1- C 2 49. BD*( 1) C 6- C 7 2.72 1.24 0.052 13. BD ( 1) C 1- C 2 88. RY (12) C 2 0.66 5.97 0.056 13. BD ( 1) C 1- C 2 99. RY ( 1) C 3 1.51 1.70 0.045 13. BD ( 1) C 1- C 2 101. RY ( 3) C 3 0.69 2.01 0.033 13. BD ( 1) C 1- C 2 106. RY ( 8) C 3 0.67 4.73 0.050 13. BD ( 1) C 1- C 2 187. RY ( 1) C 7 1.77 2.02 0.053 13. BD ( 1) C 1- C 2 193. RY ( 7) C 7 0.67 2.81 0.039 14. BD ( 1) C 1- H 16 34. BD*( 1) C 1- C 2 0.50 1.03 0.020 14. BD ( 1) C 1- H 16 39. BD*( 1) C 2- C 7 1.91 1.21 0.043 14. BD ( 1) C 1- H 16 40. BD*( 2) C 2- C 7 4.49 0.62 0.047 14. BD ( 1) C 1- H 16 78. RY ( 2) C 2 0.72 1.06 0.025 15. BD ( 1) C 1- H 17 38. BD*( 1) C 2- C 3 3.67 1.15 0.058 15. BD ( 1) C 1- H 17 79. RY ( 3) C 2 0.75 1.77 0.032 16. BD ( 1) C 1- H 18 34. BD*( 1) C 1- C 2 0.50 1.03 0.020 16. BD ( 1) C 1- H 18 39. BD*( 1) C 2- C 7 1.91 1.21 0.043 16. BD ( 1) C 1- H 18 40. BD*( 2) C 2- C 7 4.49 0.62 0.047 16. BD ( 1) C 1- H 18 78. RY ( 2) C 2 0.72 1.06 0.025 17. BD ( 1) C 2- C 3 34. BD*( 1) C 1- C 2 1.17 1.11 0.032 17. BD ( 1) C 2- C 3 36. BD*( 1) C 1- H 17 1.26 1.07 0.033 17. BD ( 1) C 2- C 3 39. BD*( 1) C 2- C 7 2.62 1.29 0.052 17. BD ( 1) C 2- C 3 41. BD*( 1) C 3- C 4 1.76 1.22 0.041 17. BD ( 1) C 2- C 3 42. BD*( 1) C 3- O 15 1.16 1.28 0.034 17. BD ( 1) C 2- C 3 46. BD*( 1) C 4- C 11 3.11 1.11 0.053 17. BD ( 1) C 2- C 3 51. BD*( 1) C 7- H 8 2.96 1.11 0.051 17. BD ( 1) C 2- C 3 55. RY ( 1) C 1 1.05 1.33 0.033 17. BD ( 1) C 2- C 3 121. RY ( 1) C 4 1.69 2.03 0.052 17. BD ( 1) C 2- C 3 187. RY ( 1) C 7 1.40 2.04 0.048 17. BD ( 1) C 2- C 3 188. RY ( 2) C 7 0.55 1.71 0.027 17. BD ( 1) C 2- C 3 262. RY ( 2) O 15 0.62 1.42 0.027 17. BD ( 1) C 2- C 3 263. RY ( 3) O 15 0.51 1.46 0.024 18. BD ( 1) C 2- C 7 34. BD*( 1) C 1- C 2 1.99 1.15 0.043 18. BD ( 1) C 2- C 7 38. BD*( 1) C 2- C 3 2.49 1.26 0.050 18. BD ( 1) C 2- C 7 42. BD*( 1) C 3- O 15 2.33 1.31 0.049 18. BD ( 1) C 2- C 7 49. BD*( 1) C 6- C 7 3.38 1.29 0.059 18. BD ( 1) C 2- C 7 50. BD*( 1) C 6- H 9 2.38 1.15 0.047 18. BD ( 1) C 2- C 7 51. BD*( 1) C 7- H 8 1.21 1.15 0.033 18. BD ( 1) C 2- C 7 55. RY ( 1) C 1 0.71 1.37 0.028 18. BD ( 1) C 2- C 7 101. RY ( 3) C 3 0.51 2.06 0.029 18. BD ( 1) C 2- C 7 103. RY ( 5) C 3 0.64 3.06 0.040 18. BD ( 1) C 2- C 7 165. RY ( 1) C 6 1.65 2.05 0.052 18. BD ( 1) C 2- C 7 167. RY ( 3) C 6 1.06 2.02 0.041 19. BD ( 2) C 2- C 7 35. BD*( 1) C 1- H 16 4.24 0.74 0.050 19. BD ( 2) C 2- C 7 37. BD*( 1) C 1- H 18 4.24 0.74 0.050 19. BD ( 2) C 2- C 7 40. BD*( 2) C 2- C 7 0.79 0.37 0.015 19. BD ( 2) C 2- C 7 43. BD*( 2) C 3- O 15 36.39 0.36 0.102 19. BD ( 2) C 2- C 7 56. RY ( 2) C 1 0.76 0.88 0.023 19. BD ( 2) C 2- C 7 100. RY ( 2) C 3 0.61 1.96 0.031 19. BD ( 2) C 2- C 7 166. RY ( 2) C 6 2.40 0.64 0.035 20. BD ( 1) C 3- C 4 34. BD*( 1) C 1- C 2 3.11 1.11 0.053 20. BD ( 1) C 3- C 4 38. BD*( 1) C 2- C 3 1.76 1.22 0.041 20. BD ( 1) C 3- C 4 42. BD*( 1) C 3- O 15 1.16 1.28 0.034 20. BD ( 1) C 3- C 4 44. BD*( 1) C 4- C 5 2.62 1.29 0.052 20. BD ( 1) C 3- C 4 46. BD*( 1) C 4- C 11 1.17 1.11 0.032 20. BD ( 1) C 3- C 4 48. BD*( 1) C 5- H 10 2.96 1.11 0.051 20. BD ( 1) C 3- C 4 54. BD*( 1) C 11- H 14 1.26 1.07 0.033 20. BD ( 1) C 3- C 4 77. RY ( 1) C 2 1.69 2.03 0.052 20. BD ( 1) C 3- C 4 143. RY ( 1) C 5 1.40 2.04 0.048 20. BD ( 1) C 3- C 4 144. RY ( 2) C 5 0.55 1.71 0.027 20. BD ( 1) C 3- C 4 224. RY ( 1) C 11 1.05 1.33 0.033 20. BD ( 1) C 3- C 4 262. RY ( 2) O 15 0.62 1.42 0.027 20. BD ( 1) C 3- C 4 263. RY ( 3) O 15 0.51 1.46 0.024 21. BD ( 1) C 3- O 15 38. BD*( 1) C 2- C 3 1.71 1.49 0.045 21. BD ( 1) C 3- O 15 39. BD*( 1) C 2- C 7 1.29 1.56 0.040 21. BD ( 1) C 3- O 15 41. BD*( 1) C 3- C 4 1.71 1.49 0.045 21. BD ( 1) C 3- O 15 44. BD*( 1) C 4- C 5 1.29 1.56 0.040 21. BD ( 1) C 3- O 15 77. RY ( 1) C 2 0.53 2.30 0.031 21. BD ( 1) C 3- O 15 79. RY ( 3) C 2 0.60 2.11 0.032 21. BD ( 1) C 3- O 15 104. RY ( 6) C 3 0.63 5.90 0.055 21. BD ( 1) C 3- O 15 121. RY ( 1) C 4 0.53 2.30 0.031 21. BD ( 1) C 3- O 15 123. RY ( 3) C 4 0.60 2.11 0.032 22. BD ( 2) C 3- O 15 40. BD*( 2) C 2- C 7 5.31 0.45 0.044 22. BD ( 2) C 3- O 15 43. BD*( 2) C 3- O 15 2.15 0.44 0.027 22. BD ( 2) C 3- O 15 45. BD*( 2) C 4- C 5 5.31 0.45 0.044 23. BD ( 1) C 4- C 5 41. BD*( 1) C 3- C 4 2.49 1.26 0.050 23. BD ( 1) C 4- C 5 42. BD*( 1) C 3- O 15 2.33 1.31 0.049 23. BD ( 1) C 4- C 5 46. BD*( 1) C 4- C 11 1.99 1.15 0.043 23. BD ( 1) C 4- C 5 47. BD*( 1) C 5- C 6 3.38 1.29 0.059 23. BD ( 1) C 4- C 5 48. BD*( 1) C 5- H 10 1.21 1.15 0.033 23. BD ( 1) C 4- C 5 50. BD*( 1) C 6- H 9 2.38 1.15 0.047 23. BD ( 1) C 4- C 5 101. RY ( 3) C 3 0.51 2.06 0.029 23. BD ( 1) C 4- C 5 103. RY ( 5) C 3 0.64 3.06 0.040 23. BD ( 1) C 4- C 5 165. RY ( 1) C 6 1.65 2.05 0.052 23. BD ( 1) C 4- C 5 167. RY ( 3) C 6 1.06 2.02 0.041 23. BD ( 1) C 4- C 5 224. RY ( 1) C 11 0.71 1.37 0.028 24. BD ( 2) C 4- C 5 43. BD*( 2) C 3- O 15 36.39 0.36 0.102 24. BD ( 2) C 4- C 5 45. BD*( 2) C 4- C 5 0.79 0.37 0.015 24. BD ( 2) C 4- C 5 52. BD*( 1) C 11- H 12 4.24 0.74 0.050 24. BD ( 2) C 4- C 5 53. BD*( 1) C 11- H 13 4.24 0.74 0.050 24. BD ( 2) C 4- C 5 100. RY ( 2) C 3 0.61 1.96 0.031 24. BD ( 2) C 4- C 5 166. RY ( 2) C 6 2.40 0.64 0.035 24. BD ( 2) C 4- C 5 225. RY ( 2) C 11 0.76 0.88 0.023 25. BD ( 1) C 4- C 11 38. BD*( 1) C 2- C 3 2.49 1.20 0.049 25. BD ( 1) C 4- C 11 41. BD*( 1) C 3- C 4 1.26 1.20 0.035 25. BD ( 1) C 4- C 11 44. BD*( 1) C 4- C 5 1.95 1.27 0.045 25. BD ( 1) C 4- C 11 47. BD*( 1) C 5- C 6 2.72 1.24 0.052 25. BD ( 1) C 4- C 11 52. BD*( 1) C 11- H 12 0.69 1.06 0.024 25. BD ( 1) C 4- C 11 53. BD*( 1) C 11- H 13 0.69 1.06 0.024 25. BD ( 1) C 4- C 11 54. BD*( 1) C 11- H 14 0.50 1.05 0.021 25. BD ( 1) C 4- C 11 99. RY ( 1) C 3 1.51 1.70 0.045 25. BD ( 1) C 4- C 11 101. RY ( 3) C 3 0.69 2.01 0.033 25. BD ( 1) C 4- C 11 106. RY ( 8) C 3 0.67 4.73 0.050 25. BD ( 1) C 4- C 11 132. RY (12) C 4 0.66 5.97 0.056 25. BD ( 1) C 4- C 11 143. RY ( 1) C 5 1.77 2.02 0.053 25. BD ( 1) C 4- C 11 149. RY ( 7) C 5 0.67 2.81 0.039 26. BD ( 1) C 5- C 6 44. BD*( 1) C 4- C 5 3.43 1.32 0.060 26. BD ( 1) C 5- C 6 46. BD*( 1) C 4- C 11 3.55 1.14 0.057 26. BD ( 1) C 5- C 6 48. BD*( 1) C 5- H 10 0.99 1.14 0.030 26. BD ( 1) C 5- C 6 49. BD*( 1) C 6- C 7 2.70 1.29 0.053 26. BD ( 1) C 5- C 6 50. BD*( 1) C 6- H 9 1.23 1.14 0.034 26. BD ( 1) C 5- C 6 51. BD*( 1) C 7- H 8 2.92 1.14 0.051 26. BD ( 1) C 5- C 6 121. RY ( 1) C 4 2.12 2.06 0.059 26. BD ( 1) C 5- C 6 123. RY ( 3) C 4 0.77 1.87 0.034 26. BD ( 1) C 5- C 6 187. RY ( 1) C 7 1.33 2.07 0.047 26. BD ( 1) C 5- C 6 188. RY ( 2) C 7 1.17 1.74 0.040 27. BD ( 1) C 5- H 10 41. BD*( 1) C 3- C 4 4.39 1.15 0.063 27. BD ( 1) C 5- H 10 44. BD*( 1) C 4- C 5 0.76 1.22 0.027 27. BD ( 1) C 5- H 10 49. BD*( 1) C 6- C 7 3.53 1.18 0.058 27. BD ( 1) C 5- H 10 50. BD*( 1) C 6- H 9 0.70 1.04 0.024 27. BD ( 1) C 5- H 10 121. RY ( 1) C 4 1.84 1.96 0.054 27. BD ( 1) C 5- H 10 127. RY ( 7) C 4 0.68 4.30 0.048 27. BD ( 1) C 5- H 10 165. RY ( 1) C 6 1.30 1.94 0.045 27. BD ( 1) C 5- H 10 219. RY ( 1) H 10 0.54 1.44 0.025 28. BD ( 1) C 6- C 7 34. BD*( 1) C 1- C 2 3.55 1.14 0.057 28. BD ( 1) C 6- C 7 39. BD*( 1) C 2- C 7 3.43 1.32 0.060 28. BD ( 1) C 6- C 7 47. BD*( 1) C 5- C 6 2.70 1.29 0.053 28. BD ( 1) C 6- C 7 48. BD*( 1) C 5- H 10 2.92 1.14 0.051 28. BD ( 1) C 6- C 7 50. BD*( 1) C 6- H 9 1.23 1.14 0.034 28. BD ( 1) C 6- C 7 51. BD*( 1) C 7- H 8 0.99 1.14 0.030 28. BD ( 1) C 6- C 7 77. RY ( 1) C 2 2.12 2.06 0.059 28. BD ( 1) C 6- C 7 79. RY ( 3) C 2 0.77 1.87 0.034 28. BD ( 1) C 6- C 7 143. RY ( 1) C 5 1.33 2.07 0.047 28. BD ( 1) C 6- C 7 144. RY ( 2) C 5 1.17 1.74 0.040 29. BD ( 1) C 6- H 9 39. BD*( 1) C 2- C 7 3.31 1.22 0.057 29. BD ( 1) C 6- H 9 44. BD*( 1) C 4- C 5 3.31 1.22 0.057 29. BD ( 1) C 6- H 9 47. BD*( 1) C 5- C 6 0.63 1.19 0.024 29. BD ( 1) C 6- H 9 48. BD*( 1) C 5- H 10 0.65 1.04 0.023 29. BD ( 1) C 6- H 9 49. BD*( 1) C 6- C 7 0.63 1.19 0.024 29. BD ( 1) C 6- H 9 51. BD*( 1) C 7- H 8 0.65 1.04 0.023 29. BD ( 1) C 6- H 9 143. RY ( 1) C 5 1.18 1.97 0.043 29. BD ( 1) C 6- H 9 151. RY ( 9) C 5 0.50 2.74 0.033 29. BD ( 1) C 6- H 9 177. RY (13) C 6 0.61 10.82 0.072 29. BD ( 1) C 6- H 9 187. RY ( 1) C 7 1.18 1.97 0.043 29. BD ( 1) C 6- H 9 195. RY ( 9) C 7 0.50 2.74 0.033 29. BD ( 1) C 6- H 9 209. RY ( 1) H 8 0.57 1.44 0.026 29. BD ( 1) C 6- H 9 214. RY ( 1) H 9 0.58 1.42 0.026 29. BD ( 1) C 6- H 9 219. RY ( 1) H 10 0.57 1.44 0.026 30. BD ( 1) C 7- H 8 38. BD*( 1) C 2- C 3 4.39 1.15 0.063 30. BD ( 1) C 7- H 8 39. BD*( 1) C 2- C 7 0.76 1.22 0.027 30. BD ( 1) C 7- H 8 47. BD*( 1) C 5- C 6 3.53 1.18 0.058 30. BD ( 1) C 7- H 8 50. BD*( 1) C 6- H 9 0.70 1.04 0.024 30. BD ( 1) C 7- H 8 77. RY ( 1) C 2 1.84 1.96 0.054 30. BD ( 1) C 7- H 8 83. RY ( 7) C 2 0.68 4.30 0.048 30. BD ( 1) C 7- H 8 165. RY ( 1) C 6 1.30 1.94 0.045 30. BD ( 1) C 7- H 8 209. RY ( 1) H 8 0.54 1.44 0.025 31. BD ( 1) C 11- H 12 44. BD*( 1) C 4- C 5 1.91 1.21 0.043 31. BD ( 1) C 11- H 12 45. BD*( 2) C 4- C 5 4.49 0.62 0.047 31. BD ( 1) C 11- H 12 46. BD*( 1) C 4- C 11 0.50 1.03 0.020 31. BD ( 1) C 11- H 12 122. RY ( 2) C 4 0.72 1.06 0.025 32. BD ( 1) C 11- H 13 44. BD*( 1) C 4- C 5 1.91 1.21 0.043 32. BD ( 1) C 11- H 13 45. BD*( 2) C 4- C 5 4.49 0.62 0.047 32. BD ( 1) C 11- H 13 46. BD*( 1) C 4- C 11 0.50 1.03 0.020 32. BD ( 1) C 11- H 13 122. RY ( 2) C 4 0.72 1.06 0.025 33. BD ( 1) C 11- H 14 41. BD*( 1) C 3- C 4 3.67 1.15 0.058 33. BD ( 1) C 11- H 14 123. RY ( 3) C 4 0.75 1.77 0.032 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H9O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.37317 2. CR ( 1) C 2 1.99999 -10.35707 3. CR ( 1) C 3 1.99999 -10.40025 4. CR ( 1) C 4 1.99999 -10.35707 5. CR ( 1) C 5 1.99999 -10.36999 6. CR ( 1) C 6 1.99999 -10.35785 7. CR ( 1) C 7 1.99999 -10.36999 8. CR ( 1) C 11 1.99999 -10.37317 9. CR ( 1) O 15 2.00000 -19.36882 10. LP ( 1) C 6 1.16873 0.04352 40(v),45(v),166(g),146(v) 190(v),145(v),189(v),184(g) 178(g),216(v) 11. LP ( 1) O 15 1.98083 -0.44292 99(v),38(v),41(v),111(v) 12. LP ( 2) O 15 1.91278 -0.11406 38(v),41(v),102(v),36(r) 54(r),101(v),39(r),44(r) 13. BD ( 1) C 1- C 2 1.98169 -0.43771 49(v),41(v),39(g),187(v) 99(v),38(g),35(g),37(g) 101(v),106(v),193(v),88(g) 36(g) 14. BD ( 1) C 1- H 16 1.98251 -0.37285 40(v),39(v),78(v),34(g) 15. BD ( 1) C 1- H 17 1.99121 -0.38460 38(v),79(v) 16. BD ( 1) C 1- H 18 1.98251 -0.37285 40(v),39(v),78(v),34(g) 17. BD ( 1) C 2- C 3 1.97137 -0.45630 46(v),51(v),39(g),41(g) 121(v),187(v),36(v),34(g) 42(g),55(v),262(v),188(v) 263(v) 18. BD ( 1) C 2- C 7 1.97489 -0.49163 49(g),38(g),50(v),42(v) 34(g),165(v),51(g),167(v) 55(v),103(v),101(v) 19. BD ( 2) C 2- C 7 1.76869 -0.12286 43(v),35(v),37(v),166(v) 40(g),56(v),100(v) 20. BD ( 1) C 3- C 4 1.97137 -0.45630 34(v),48(v),44(g),38(g) 77(v),143(v),54(v),46(g) 42(g),224(v),262(v),144(v) 263(v) 21. BD ( 1) C 3- O 15 1.99175 -0.72681 38(g),41(g),39(v),44(v) 104(g),79(v),123(v),77(v) 121(v) 22. BD ( 2) C 3- O 15 1.98734 -0.20886 40(v),45(v),43(g) 23. BD ( 1) C 4- C 5 1.97489 -0.49163 47(g),41(g),50(v),42(v) 46(g),165(v),48(g),167(v) 224(v),103(v),101(v) 24. BD ( 2) C 4- C 5 1.76869 -0.12286 43(v),52(v),53(v),166(v) 45(g),225(v),100(v) 25. BD ( 1) C 4- C 11 1.98169 -0.43771 47(v),38(v),44(g),143(v) 99(v),41(g),52(g),53(g) 101(v),106(v),149(v),132(g) 54(g) 26. BD ( 1) C 5- C 6 1.97444 -0.48460 46(v),44(g),51(v),49(g) 121(v),187(v),50(g),188(v) 48(g),123(v) 27. BD ( 1) C 5- H 10 1.98123 -0.38347 41(v),49(v),121(v),165(v) 44(g),50(v),127(v),219(g) 28. BD ( 1) C 6- C 7 1.97444 -0.48460 34(v),39(g),48(v),47(g) 77(v),143(v),50(g),144(v) 51(g),79(v) 29. BD ( 1) C 6- H 9 1.98296 -0.38439 39(v),44(v),143(v),187(v) 48(v),51(v),47(g),49(g) 177(g),214(g),209(r),219(r) 151(v),195(v) 30. BD ( 1) C 7- H 8 1.98123 -0.38347 38(v),47(v),77(v),165(v) 39(g),50(v),83(v),209(g) 31. BD ( 1) C 11- H 12 1.98251 -0.37285 45(v),44(v),122(v),46(g) 32. BD ( 1) C 11- H 13 1.98251 -0.37285 45(v),44(v),122(v),46(g) 33. BD ( 1) C 11- H 14 1.99121 -0.38460 41(v),123(v) ------ non-Lewis ---------------------------------- 34. BD*( 1) C 1- C 2 0.01676 0.65751 35. BD*( 1) C 1- H 16 0.01398 0.62146 36. BD*( 1) C 1- H 17 0.00650 0.61495 37. BD*( 1) C 1- H 18 0.01398 0.62146 38. BD*( 1) C 2- C 3 0.05670 0.76466 39. BD*( 1) C 2- C 7 0.02112 0.83652 40. BD*( 2) C 2- C 7 0.37290 0.24441 41. BD*( 1) C 3- C 4 0.05670 0.76466 42. BD*( 1) C 3- O 15 0.01080 0.82050 43. BD*( 2) C 3- O 15 0.52394 0.23267 44. BD*( 1) C 4- C 5 0.02112 0.83652 45. BD*( 2) C 4- C 5 0.37290 0.24441 46. BD*( 1) C 4- C 11 0.01676 0.65751 47. BD*( 1) C 5- C 6 0.01617 0.80114 48. BD*( 1) C 5- H 10 0.01737 0.65390 49. BD*( 1) C 6- C 7 0.01617 0.80114 50. BD*( 1) C 6- H 9 0.01420 0.65944 51. BD*( 1) C 7- H 8 0.01737 0.65390 52. BD*( 1) C 11- H 12 0.01398 0.62146 53. BD*( 1) C 11- H 13 0.01398 0.62146 54. BD*( 1) C 11- H 14 0.00650 0.61495 55. RY ( 1) C 1 0.00407 0.87864 56. RY ( 2) C 1 0.00156 0.75331 57. RY ( 3) C 1 0.00087 1.37231 58. RY ( 4) C 1 0.00037 1.97309 59. RY ( 5) C 1 0.00021 1.65840 60. RY ( 6) C 1 0.00018 1.02432 61. RY ( 7) C 1 0.00014 2.09706 62. RY ( 8) C 1 0.00004 1.17137 63. RY ( 9) C 1 0.00004 1.75622 64. RY (10) C 1 0.00002 1.19703 65. RY (11) C 1 0.00001 2.00116 66. RY (12) C 1 0.00001 6.05418 67. RY (13) C 1 0.00000 2.37567 68. RY (14) C 1 0.00000 7.87784 69. RY (15) C 1 0.00000 3.36974 70. RY (16) C 1 0.00000 5.76943 71. RY (17) C 1 0.00000 3.37396 72. RY (18) C 1 0.00000 3.42812 73. RY (19) C 1 0.00000 3.71956 74. RY (20) C 1 0.00000 4.75262 75. RY (21) C 1 0.00000 3.63912 76. RY (22) C 1 0.00000 5.28077 77. RY ( 1) C 2 0.00542 1.57447 78. RY ( 2) C 2 0.00437 0.68514 79. RY ( 3) C 2 0.00338 1.38122 80. RY ( 4) C 2 0.00088 2.77081 81. RY ( 5) C 2 0.00051 2.04304 82. RY ( 6) C 2 0.00043 2.50922 83. RY ( 7) C 2 0.00029 3.91439 84. RY ( 8) C 2 0.00023 2.51285 85. RY ( 9) C 2 0.00018 4.83845 86. RY (10) C 2 0.00015 1.40079 87. RY (11) C 2 0.00011 3.00194 88. RY (12) C 2 0.00010 5.53340 89. RY (13) C 2 0.00008 3.07119 90. RY (14) C 2 0.00004 2.42269 91. RY (15) C 2 0.00001 5.67844 92. RY (16) C 2 0.00001 3.30911 93. RY (17) C 2 0.00000 3.17705 94. RY (18) C 2 0.00000 3.61747 95. RY (19) C 2 0.00000 2.80318 96. RY (20) C 2 0.00000 4.85296 97. RY (21) C 2 0.00000 1.80967 98. RY (22) C 2 0.00000 2.84033 99. RY ( 1) C 3 0.01395 1.26167 100. RY ( 2) C 3 0.00621 1.83307 101. RY ( 3) C 3 0.00512 1.56915 102. RY ( 4) C 3 0.00201 2.80684 103. RY ( 5) C 3 0.00107 2.56626 104. RY ( 6) C 3 0.00060 5.17034 105. RY ( 7) C 3 0.00040 3.49692 106. RY ( 8) C 3 0.00026 4.29010 107. RY ( 9) C 3 0.00026 2.65933 108. RY (10) C 3 0.00016 1.05457 109. RY (11) C 3 0.00009 3.52861 110. RY (12) C 3 0.00006 2.37101 111. RY (13) C 3 0.00005 3.35744 112. RY (14) C 3 0.00002 2.84206 113. RY (15) C 3 0.00001 4.10990 114. RY (16) C 3 0.00001 2.75177 115. RY (17) C 3 0.00000 2.47383 116. RY (18) C 3 0.00000 2.09070 117. RY (19) C 3 0.00000 2.20666 118. RY (20) C 3 0.00000 4.00594 119. RY (21) C 3 0.00000 1.60843 120. RY (22) C 3 0.00000 4.54722 121. RY ( 1) C 4 0.00542 1.57447 122. RY ( 2) C 4 0.00437 0.68514 123. RY ( 3) C 4 0.00338 1.38122 124. RY ( 4) C 4 0.00088 2.77081 125. RY ( 5) C 4 0.00051 2.04304 126. RY ( 6) C 4 0.00043 2.50922 127. RY ( 7) C 4 0.00029 3.91439 128. RY ( 8) C 4 0.00023 2.51285 129. RY ( 9) C 4 0.00018 4.83845 130. RY (10) C 4 0.00015 1.40079 131. RY (11) C 4 0.00011 3.00194 132. RY (12) C 4 0.00010 5.53340 133. RY (13) C 4 0.00008 3.07119 134. RY (14) C 4 0.00004 2.42269 135. RY (15) C 4 0.00001 5.67831 136. RY (16) C 4 0.00001 3.30915 137. RY (17) C 4 0.00000 3.17711 138. RY (18) C 4 0.00000 3.61747 139. RY (19) C 4 0.00000 2.80318 140. RY (20) C 4 0.00000 4.85300 141. RY (21) C 4 0.00000 1.80967 142. RY (22) C 4 0.00000 2.84033 143. RY ( 1) C 5 0.00601 1.58442 144. RY ( 2) C 5 0.00192 1.25118 145. RY ( 3) C 5 0.00131 0.61954 146. RY ( 4) C 5 0.00105 1.99240 147. RY ( 5) C 5 0.00048 2.73776 148. RY ( 6) C 5 0.00032 3.80962 149. RY ( 7) C 5 0.00020 2.37232 150. RY ( 8) C 5 0.00016 1.80606 151. RY ( 9) C 5 0.00012 2.35724 152. RY (10) C 5 0.00006 1.39471 153. RY (11) C 5 0.00005 1.52877 154. RY (12) C 5 0.00002 9.37132 155. RY (13) C 5 0.00002 2.09588 156. RY (14) C 5 0.00001 3.00634 157. RY (15) C 5 0.00001 4.07623 158. RY (16) C 5 0.00000 4.75086 159. RY (17) C 5 0.00000 1.26777 160. RY (18) C 5 0.00000 3.44503 161. RY (19) C 5 0.00000 8.49616 162. RY (20) C 5 0.00000 3.04865 163. RY (21) C 5 0.00000 4.16318 164. RY (22) C 5 0.00000 8.09773 165. RY ( 1) C 6 0.00595 1.55406 166. RY ( 2) C 6 0.00431 0.51861 167. RY ( 3) C 6 0.00167 1.52686 168. RY ( 4) C 6 0.00034 3.07719 169. RY ( 5) C 6 0.00026 2.57630 170. RY ( 6) C 6 0.00024 3.22689 171. RY ( 7) C 6 0.00014 2.31176 172. RY ( 8) C 6 0.00012 3.09732 173. RY ( 9) C 6 0.00005 1.47991 174. RY (10) C 6 0.00003 2.85195 175. RY (11) C 6 0.00002 5.13850 176. RY (12) C 6 0.00001 2.91903 177. RY (13) C 6 0.00001 10.43760 178. RY (14) C 6 0.00001 0.99130 179. RY (15) C 6 0.00000 4.15257 180. RY (16) C 6 0.00000 6.02024 181. RY (17) C 6 0.00000 2.97776 182. RY (18) C 6 0.00000 1.80000 183. RY (19) C 6 0.00000 3.79604 184. RY (20) C 6 0.00000 1.28078 185. RY (21) C 6 0.00000 3.10385 186. RY (22) C 6 0.00000 3.06835 187. RY ( 1) C 7 0.00601 1.58442 188. RY ( 2) C 7 0.00192 1.25118 189. RY ( 3) C 7 0.00131 0.61954 190. RY ( 4) C 7 0.00105 1.99240 191. RY ( 5) C 7 0.00048 2.73776 192. RY ( 6) C 7 0.00032 3.80962 193. RY ( 7) C 7 0.00020 2.37232 194. RY ( 8) C 7 0.00016 1.80606 195. RY ( 9) C 7 0.00012 2.35724 196. RY (10) C 7 0.00006 1.39471 197. RY (11) C 7 0.00005 1.52877 198. RY (12) C 7 0.00002 9.37128 199. RY (13) C 7 0.00002 2.09588 200. RY (14) C 7 0.00001 3.00633 201. RY (15) C 7 0.00001 4.07624 202. RY (16) C 7 0.00000 4.75101 203. RY (17) C 7 0.00000 1.26777 204. RY (18) C 7 0.00000 3.44503 205. RY (19) C 7 0.00000 8.49511 206. RY (20) C 7 0.00000 3.04865 207. RY (21) C 7 0.00000 4.16338 208. RY (22) C 7 0.00000 8.09847 209. RY ( 1) H 8 0.00116 1.05733 210. RY ( 2) H 8 0.00023 2.89752 211. RY ( 3) H 8 0.00012 2.00331 212. RY ( 4) H 8 0.00005 2.43067 213. RY ( 5) H 8 0.00003 2.37980 214. RY ( 1) H 9 0.00172 1.03856 215. RY ( 2) H 9 0.00017 2.81116 216. RY ( 3) H 9 0.00017 1.99683 217. RY ( 4) H 9 0.00004 2.44372 218. RY ( 5) H 9 0.00002 2.38157 219. RY ( 1) H 10 0.00116 1.05733 220. RY ( 2) H 10 0.00023 2.89752 221. RY ( 3) H 10 0.00012 2.00331 222. RY ( 4) H 10 0.00005 2.43067 223. RY ( 5) H 10 0.00003 2.37980 224. RY ( 1) C 11 0.00407 0.87864 225. RY ( 2) C 11 0.00156 0.75331 226. RY ( 3) C 11 0.00087 1.37231 227. RY ( 4) C 11 0.00037 1.97309 228. RY ( 5) C 11 0.00021 1.65840 229. RY ( 6) C 11 0.00018 1.02432 230. RY ( 7) C 11 0.00014 2.09706 231. RY ( 8) C 11 0.00004 1.17137 232. RY ( 9) C 11 0.00004 1.75622 233. RY (10) C 11 0.00002 1.19703 234. RY (11) C 11 0.00001 2.00116 235. RY (12) C 11 0.00001 6.05417 236. RY (13) C 11 0.00000 2.37558 237. RY (14) C 11 0.00000 7.87727 238. RY (15) C 11 0.00000 3.36968 239. RY (16) C 11 0.00000 5.77131 240. RY (17) C 11 0.00000 3.37396 241. RY (18) C 11 0.00000 3.42812 242. RY (19) C 11 0.00000 3.71956 243. RY (20) C 11 0.00000 4.75291 244. RY (21) C 11 0.00000 3.63787 245. RY (22) C 11 0.00000 5.28058 246. RY ( 1) H 12 0.00188 0.66900 247. RY ( 2) H 12 0.00010 2.49796 248. RY ( 3) H 12 0.00005 2.19049 249. RY ( 4) H 12 0.00003 2.70959 250. RY ( 5) H 12 0.00001 2.15729 251. RY ( 1) H 13 0.00188 0.66900 252. RY ( 2) H 13 0.00010 2.49796 253. RY ( 3) H 13 0.00005 2.19049 254. RY ( 4) H 13 0.00003 2.70959 255. RY ( 5) H 13 0.00001 2.15729 256. RY ( 1) H 14 0.00103 0.72886 257. RY ( 2) H 14 0.00007 2.62288 258. RY ( 3) H 14 0.00003 2.36503 259. RY ( 4) H 14 0.00002 2.05889 260. RY ( 5) H 14 0.00001 2.32015 261. RY ( 1) O 15 0.00483 0.65250 262. RY ( 2) O 15 0.00250 0.96360 263. RY ( 3) O 15 0.00083 1.00367 264. RY ( 4) O 15 0.00011 3.09723 265. RY ( 5) O 15 0.00008 2.98382 266. RY ( 6) O 15 0.00006 1.96895 267. RY ( 7) O 15 0.00002 1.62918 268. RY ( 8) O 15 0.00002 1.86354 269. RY ( 9) O 15 0.00001 2.51319 270. RY (10) O 15 0.00001 2.10380 271. RY (11) O 15 0.00001 1.95737 272. RY (12) O 15 0.00000 2.51352 273. RY (13) O 15 0.00000 5.19630 274. RY (14) O 15 0.00000 6.34863 275. RY (15) O 15 0.00000 4.34739 276. RY (16) O 15 0.00000 16.34023 277. RY (17) O 15 0.00000 7.05606 278. RY (18) O 15 0.00000 7.09853 279. RY (19) O 15 0.00000 4.32409 280. RY (20) O 15 0.00000 5.77601 281. RY (21) O 15 0.00000 23.13282 282. RY (22) O 15 0.00000 21.39521 283. RY ( 1) H 16 0.00188 0.66900 284. RY ( 2) H 16 0.00010 2.49796 285. RY ( 3) H 16 0.00005 2.19049 286. RY ( 4) H 16 0.00003 2.70959 287. RY ( 5) H 16 0.00001 2.15729 288. RY ( 1) H 17 0.00103 0.72886 289. RY ( 2) H 17 0.00007 2.62288 290. RY ( 3) H 17 0.00003 2.36503 291. RY ( 4) H 17 0.00002 2.05889 292. RY ( 5) H 17 0.00001 2.32015 293. RY ( 1) H 18 0.00188 0.66900 294. RY ( 2) H 18 0.00010 2.49796 295. RY ( 3) H 18 0.00005 2.19049 296. RY ( 4) H 18 0.00003 2.70959 297. RY ( 5) H 18 0.00001 2.15729 ------------------------------- Total Lewis 64.24139 ( 97.3354%) Valence non-Lewis 1.61992 ( 2.4544%) Rydberg non-Lewis 0.13870 ( 0.2101%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 6 1 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 S 3 4 D 3 15 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4432249 words of 99722712 available 147 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES Initial loops searched 147 bonding pattern(s); 11 were retained Delocalization list threshold set to 1.81 kcal/mol for reference 1 Delocalization list threshold set to 1.81 kcal/mol for reference 2 Delocalization list threshold set to 1.16 kcal/mol for reference 3 Delocalization list threshold set to 1.09 kcal/mol for reference 4 Delocalization list threshold set to 1.09 kcal/mol for reference 5 Delocalization list threshold set to 10.25 kcal/mol for reference 6 Delocalization list threshold set to 1.19 kcal/mol for reference 7 Delocalization list threshold set to 10.25 kcal/mol for reference 8 Delocalization list threshold set to 2.74 kcal/mol for reference 9 Delocalization list threshold set to 41.97 kcal/mol for reference 10 Delocalization list threshold set to 41.97 kcal/mol for reference 11 Reference 1: rho*=1.86035, f(w)=0.94371 converged after 75 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 2: rho*=1.86035, f(w)=0.94371 converged after 75 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 3: rho*=1.75861, f(w)=0.90295 converged after 35 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 4: rho*=1.80280, f(w)=0.96965 converged after 120 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 5: rho*=1.80280, f(w)=0.96965 converged after 120 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 6: rho*=2.20787, f(w)=0.89988 converged after 60 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 7: rho*=2.40022, f(w)=0.63927 converged after 119 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.20787, f(w)=0.89988 converged after 60 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 9: rho*=2.10614, f(w)=0.91783 converged after 124 iterations low weight, neglected in multi-reference treatment Reference 10: rho*=2.37156, f(w)=0.82761 converged after 14 iterations Warning: reference structure has lower weight than 4 of the secondaries Reference 11: rho*=2.37156, f(w)=0.82761 converged after 14 iterations Warning: reference structure has lower weight than 4 of the secondaries Multi-ref( 9): D(W)=0.04026, F(W)=0.29282 converged after 130 iterations 6 reference structures have low weight (<35.0% of 6.0%); discarded Delocalization list threshold set to 1.15 kcal/mol for reference 12 Delocalization list threshold set to 1.15 kcal/mol for reference 13 Delocalization list threshold set to 1.81 kcal/mol for reference 14 Delocalization list threshold set to 1.81 kcal/mol for reference 15 Reference 12: rho*=2.52767, f(w)=0.87649 converged after 109 iterations low weight, neglected in multi-reference treatment Reference 13: rho*=2.52767, f(w)=0.87651 converged after 111 iterations low weight, neglected in multi-reference treatment Reference 14: rho*=2.47329, f(w)=0.79917 converged after 107 iterations low weight, neglected in multi-reference treatment Reference 15: rho*=2.47329, f(w)=0.79919 converged after 108 iterations low weight, neglected in multi-reference treatment Multi-ref( 5): D(W)=0.04026, F(W)=0.29282 converged after 183 iterations 4 reference structures have low weight (<35.0% of 6.0%); discarded Delocalization list threshold set to 2.74 kcal/mol for reference 6 Reference 6: rho*=2.10614, f(w)=0.91783 converged after 124 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 6.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.13634 1.86035 0.07341 0.94371 0.94728 0.94728 2 0.13634 1.86035 0.07341 0.94371 0.94728 0.94728 3 0.11550 1.75861 0.06809 0.90295 0.90529 0.90529 4 0.30592 1.80280 0.06110 0.96965 0.98047 0.98047 5 0.30592 1.80280 0.06110 0.96965 0.98047 0.98047 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 1 1 2. C 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 2 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 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 Atom 18 ---- --- 1. C 1 2. C 0 3. C 0 4. C 0 5. C 0 6. C 0 7. C 0 8. H 0 9. H 0 10. H 0 11. C 0 12. H 0 13. H 0 14. H 0 15. O 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(3) 10.21 2*(3) 10.21 C 2- C 7, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4 3 9.76 C 2- C 7, ( C 3- O 15), ( C 6- C 7), ( C 2), C 6, O 15 4* 8.93 C 2- C 3, ( C 3- O 15), ( C 2), O 15 5* 8.93 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 6* 6.48 C 2- C 7, ( C 6- C 7), ( C 2), C 6 7 4.09 C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 2), C 5, O 15 8 4.09 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 7, O 15 9 3.48 C 3- C 4, ( C 3- O 15), ( C 4- C 5), O 15 10 3.48 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, O 15 11 1.83 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 12 1.83 ( C 4- C 5), C 4 13 1.48 C 2- C 3, ( C 3- O 15), ( C 6- C 7), ( C 2), C 6, O 15 14 1.48 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 6- C 7), ( C 2), C 6, O 15 15 1.00 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 16 1.00 ( C 4- C 5), ( C 2), C 4, C 5 17 (2) 0.76 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 18 (2) 0.76 C 2- C 3, ( C 3- C 4), ( C 2), C 4 19 0.36 C 2- C 7, ( C 3- O 15), ( C 6- C 7), ( C 2), C 3, O 15 20 0.29 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 6- C 7), C 6, ( O 15) 21 0.29 C 2- C 7, ( C 3- C 4), C 3- O 15, ( C 6- C 7), ( C 2), C 4, C 6, ( O 15) 22 0.29 ( C 2- C 3), C 3- O 15, C 2, ( O 15) 23 0.29 ( C 3- C 4), C 3- O 15, C 4, ( O 15) 24 0.29 ( 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) 25 0.29 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), C 4, C 4, ( O 15) 26 0.25 C 2- C 7, ( C 3- O 15), ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), ( C 2), H 12, O 15 27 0.25 C 2- C 7, ( C 3- O 15), ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 13), ( C 2), H 13, O 15 28 0.25 C 1- C 2, ( C 1- H 16), ( C 3- O 15), ( C 2), O 15, H 16 29 0.25 C 1- C 2, ( C 1- H 18), ( C 3- O 15), ( C 2), O 15, H 18 30 0.25 C 1- C 2, ( C 1- H 16), C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), O 15, H 16 31 0.25 C 1- C 2, ( C 1- H 18), C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), O 15, H 18 32 0.25 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 4- C 11, ( C 11- H 12), ( C 2), H 12, O 15 33 0.25 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 4- C 11, ( C 11- H 13), ( C 2), H 13, O 15 34 0.24 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 35 0.24 ( C 4- C 5), C 4- C 11, ( C 11- H 13), C 5 36 0.24 C 1- C 2, ( C 1- H 16), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, C 7 37 0.24 C 1- C 2, ( C 1- H 18), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, C 7 38 0.23 C 1- C 2, ( C 1- H 16), C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 7, O 15 39 0.23 C 1- C 2, ( C 1- H 18), C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 7, O 15 40 0.23 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 4- C 11, ( C 11- H 12), ( C 2), C 5, O 15 41 0.23 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 4- C 11, ( C 11- H 13), ( C 2), C 5, O 15 42 0.20 C 2- C 7, C 3- C 4, ( C 3- O 15), ( 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 2), C 7, O 15 43 0.20 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 7- H 8), ( C 2), C 5, O 15 44 0.20 C 2- C 3, ( C 3- O 15), C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 2), C 7, O 15 45 0.20 C 2- C 3, ( C 3- O 15), ( C 5- C 6), C 6- C 7, ( C 7- H 8), ( C 2), C 5, O 15 46 0.19 C 1- C 2, ( C 1- H 16), ( C 2), H 16 47 0.19 C 1- C 2, ( C 1- H 18), ( C 2), H 18 48 0.19 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 2), H 12 49 0.19 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 2), H 13 50 0.19 C 2- C 7, ( C 3- O 15), ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), ( C 2), C 3, O 15 51 0.19 C 2- C 7, ( C 3- O 15), ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 13), ( C 2), C 3, O 15 52 0.19 C 1- C 2, ( C 1- H 16), ( C 3- O 15), ( C 2), C 3, O 15 53 0.19 C 1- C 2, ( C 1- H 18), ( C 3- O 15), ( C 2), C 3, O 15 54 0.18 ( C 4- C 5), C 4- C 11, ( C 11- H 12), H 12 55 0.18 ( C 4- C 5), C 4- C 11, ( C 11- H 13), H 13 56 0.18 C 1- C 2, ( C 1- H 16), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, H 16 57 0.18 C 1- C 2, ( C 1- H 18), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, H 18 58 0.15 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5 59 0.15 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 2), C 4, C 7 60 0.14 C 1- C 2, ( C 1- H 17), ( 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, H 17 61 0.14 C 2- C 7, ( C 3- O 15), ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 14), ( C 2), H 14, O 15 62 0.14 C 1- C 2, ( C 1- H 17), ( C 3- O 15), ( C 2), O 15, H 17 63 0.14 C 2- C 3, ( C 3- C 4), ( C 3- O 15), C 4- C 11, ( C 11- H 14), ( C 2), H 14, O 15 64 0.14 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 7- H 8), ( C 2), H 8, O 15 65 0.14 C 2- C 7, C 3- C 4, ( C 3- O 15), ( 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 2), H 10, O 15 66 0.14 C 2- C 3, ( C 3- O 15), ( C 5- C 6), C 6- C 7, ( C 7- H 8), ( C 2), H 8, O 15 67 0.14 C 2- C 3, ( C 3- O 15), C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 2), H 10, O 15 68 0.13 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), ( C 2), C 7, H 8, O 15 69 0.13 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 2), C 5, H 10, O 15 70 0.13 C 2- C 3, ( C 2- C 7), ( C 3- O 15), ( C 7- H 8), ( C 2), C 7, H 8, O 15 71 0.13 C 2- C 3, ( C 3- O 15), ( C 4- C 5), ( C 5- H 10), ( C 2), C 5, H 10, O 15 72 0.11 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- H 9), O 15 73 0.11 C 2- C 7, C 3- C 4, ( C 3- O 15), ( 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 2), C 4, O 15 74 0.11 C 2- C 3, ( C 2- C 7), ( C 3- O 15), C 6- C 7, ( C 6- H 9), O 15 75 0.11 C 2- C 3, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- H 9), ( C 2), C 4, O 15 76 0.11 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 11), ( C 6- C 7), ( C 2), C 11, O 15 77 0.11 ( C 1- C 2), C 2- C 7, 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 6- C 7), C 1, ( C 2), O 15 78 0.11 C 2- C 3, ( C 3- O 15), C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 2), C 11, O 15 79 0.11 ( C 1- C 2), C 2- C 3, C 2- C 7, ( C 3- O 15), ( C 6- C 7), C 1, ( C 2), O 15 80 0.11 ( C 1- C 2), C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1, O 15 81 0.11 C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), ( C 2), C 4, C 11, O 15 82 0.11 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 3- O 15), C 1, O 15 83 0.11 C 2- C 3, ( C 3- O 15), ( C 4- C 5), ( C 4- C 11), ( C 2), C 4, C 11, O 15 84 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 85-310 7.69 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0101 1.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0212 0.2453 1.2044 0.0000 0.0000 0.0000 1.4588 0.0000 0.0000 c 0.9822 --- 1.0694 0.0000 0.0000 0.0000 1.3665 0.0000 0.0000 i 0.0390 --- 0.1350 0.0000 0.0000 0.0000 0.0923 0.0000 0.0000 3. C t 0.0000 1.2044 0.0257 1.2044 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.0694 --- 1.0694 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1350 --- 0.1350 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.2044 0.2453 1.4588 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0694 --- 1.3665 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1350 --- 0.0923 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4588 0.0794 1.3878 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3665 --- 1.2505 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0923 --- 0.1373 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.3878 0.2229 1.3878 0.0000 0.9844 c 0.0000 0.0000 0.0000 0.0000 1.2505 --- 1.2505 0.0000 0.8021 i 0.0000 0.0000 0.0000 0.0000 0.1373 --- 0.1373 0.0000 0.1823 7. C t 0.0000 1.4588 0.0000 0.0000 0.0000 1.3878 0.0794 0.9823 0.0000 c 0.0000 1.3665 0.0000 0.0000 0.0000 1.2505 --- 0.8037 0.0000 i 0.0000 0.0923 0.0000 0.0000 0.0000 0.1373 --- 0.1785 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9823 0.0101 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8037 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1785 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9844 0.0000 0.0000 0.0085 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8021 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1823 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.8037 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1785 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 1.0212 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0390 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 1.4370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.5679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2027 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 0.9835 0.9942 0.9835 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7808 0.8196 0.7808 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2027 0.1746 0.2027 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 1.4370 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.8691 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5679 0.0000 0.0000 0.0000 4. C t 0.0000 1.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1785 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 0.0101 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 0.0101 0.9835 0.9835 0.9942 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7808 0.7808 0.8196 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2027 0.2027 0.1746 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9835 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7808 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2027 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9835 0.0000 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7808 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2027 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9942 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8196 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1746 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 2.5582 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 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 0.0088 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 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9825 3.3634 0.6191 2. C 3.6844 3.4181 0.2663 3. C 3.8459 3.0080 0.8379 4. C 3.6844 3.4181 0.2663 5. C 3.8288 3.4208 0.4081 6. C 3.7600 3.3031 0.4569 7. C 3.8288 3.4208 0.4081 8. H 0.9823 0.8037 0.1785 9. H 0.9844 0.8021 0.1823 10. H 0.9823 0.8037 0.1785 11. C 3.9825 3.3634 0.6191 12. H 0.9835 0.7808 0.2027 13. H 0.9835 0.7808 0.2027 14. H 0.9942 0.8196 0.1746 15. O 1.4370 0.8691 0.5679 16. H 0.9835 0.7808 0.2027 17. H 0.9942 0.8196 0.1746 18. H 0.9835 0.7808 0.2027 $NRTSTR STR ! Wgt = 10.21% LONE 2 1 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 7 S 3 4 D 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 END END STR ! Wgt = 10.21% LONE 4 1 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 S 3 4 D 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 END END STR ! Wgt = 8.93% LONE 15 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 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 END END STR ! Wgt = 8.93% LONE 15 3 END BOND S 1 2 S 1 16 S 1 17 S 1 18 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 END END STR ! Wgt = 6.48% LONE 6 1 15 2 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 D 2 7 S 3 4 D 3 15 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 END END $END Maximum scratch memory used by NBO was 4645014 words Maximum scratch memory used by G09NBO was 489222 words Read Unf file /scratch/webmo-13362/124690/Gau-5882.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 2,6-dimethylphenoxide NAtoms= 18 NBasis= 297 NBsUse= 297 ICharg= -1 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= 18 LenBuf= 4000 N= 18 0 0 0 0 Recovered energy= -385.485852462 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C8H9O1(1-)\ZDANOVSKAIA\30 -May-2017\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geo m=Connectivity\\8. 2,6-dimethylphenoxide\\-1,1\C\C,1,1.500934362\C,2,1 .439902051,1,116.6604897\C,3,1.439902051,2,115.9306219,1,180.,0\C,4,1. 383721247,3,121.0311385,2,0.,0\C,5,1.396124109,4,122.0276804,3,0.,0\C, 2,1.383721247,3,121.0311385,4,0.,0\H,7,1.088763964,2,118.6364569,3,180 .,0\H,6,1.083197,5,121.0241299,4,180.,0\H,5,1.088763964,6,119.3358627, 7,180.,0\C,4,1.500934362,5,122.3083718,6,180.,0\H,11,1.094343016,4,110 .7066532,5,121.6251725,0\H,11,1.094343016,4,110.7066532,5,-121.6251725 ,0\H,11,1.093591878,4,111.3458966,5,0.,0\O,3,1.267907,4,122.0346891,5, 180.,0\H,1,1.094343016,2,110.7066532,3,58.37482747,0\H,1,1.093591878,2 ,111.3458966,3,180.,0\H,1,1.094343016,2,110.7066532,3,-58.37482747,0\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-385.4858525\RMSD=7.328e-09\Dip ole=-0.9915236,0.,0.6029701\Quadrupole=-4.1850542,4.2357769,-0.0507227 ,0.,3.9896101,0.\PG=C02V [C2(H1C1C1O1),SGV(C6H4),X(H4)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 19 minutes 14.7 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 30 15:31:21 2017.