Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33179/Gau-1456324.inp" -scrdir="/scratch/webmo-1704971/33179/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1456325. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 15-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------- C8H8O3 o-vanilin Cs conformer 2 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 C 7 B10 8 A9 3 D8 0 H 11 B11 7 A10 8 D9 0 O 11 B12 7 A11 8 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 H 4 B15 3 A14 8 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.41995 B2 1.35628 B3 1.38701 B4 1.40386 B5 1.37447 B6 1.40821 B7 1.41471 B8 1.33631 B9 0.9875 B10 1.45101 B11 1.10487 B12 1.22814 B13 1.08403 B14 1.08232 B15 1.08129 B16 1.09441 B17 1.08749 B18 1.09441 A1 118.25353 A2 125.48431 A3 121.34072 A4 119.90286 A5 120.02003 A6 119.19392 A7 118.52618 A8 106.95501 A9 119.71558 A10 115.90272 A11 124.61415 A12 119.01149 A13 120.73348 A14 119.73032 A15 111.34027 A16 105.75485 A17 111.34027 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 61.27016 D15 180. D16 -61.27016 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419951 3 6 0 1.194693 0.000000 2.061978 4 6 0 2.438532 0.000000 1.448256 5 6 0 3.623891 0.000000 2.200423 6 6 0 3.564075 0.000000 3.573592 7 6 0 2.315271 0.000000 4.224392 8 6 0 1.122335 0.000000 3.474832 9 8 0 -0.082847 0.000000 4.052114 10 1 0 0.065490 0.000000 5.028408 11 6 0 2.253830 0.000000 5.674096 12 1 0 3.226371 0.000000 6.198404 13 8 0 1.214441 0.000000 6.328312 14 1 0 4.468418 0.000000 4.171318 15 1 0 4.577389 0.000000 1.688321 16 1 0 2.503944 0.000000 0.368945 17 1 0 0.489991 -0.893881 -0.398261 18 1 0 -1.046638 0.000000 -0.295278 19 1 0 0.489991 0.893881 -0.398261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419951 0.000000 3 C 2.383074 1.356277 0.000000 4 C 2.836174 2.438697 1.387008 0.000000 5 C 4.239628 3.706983 2.433140 1.403863 0.000000 6 C 5.047097 4.164228 2.810507 2.404974 1.374471 7 C 4.817257 3.636670 2.435515 2.778871 2.410173 8 C 3.651588 2.341404 1.414706 2.416483 2.807472 9 O 4.052961 2.633467 2.364900 3.624560 4.143509 10 H 5.028834 3.609051 3.174084 4.295209 4.545296 11 C 6.105335 4.814301 3.764196 4.229875 3.734096 12 H 6.987824 5.765682 4.608443 4.815039 4.017695 13 O 6.443788 5.056370 4.266380 5.031238 4.779636 14 H 6.112827 5.247550 3.894431 3.396396 2.144214 15 H 4.878823 4.585249 3.403271 2.152287 1.082315 16 H 2.530979 2.715575 2.140210 1.081291 2.146764 17 H 1.094407 2.084469 2.710794 2.829392 4.168155 18 H 1.087493 2.009344 3.252725 3.896963 5.295504 19 H 1.094407 2.084469 2.710794 2.829392 4.168155 6 7 8 9 10 6 C 0.000000 7 C 1.408208 0.000000 8 C 2.443736 1.408878 0.000000 9 O 3.678182 2.404299 1.336308 0.000000 10 H 3.789008 2.389133 1.878968 0.987498 0.000000 11 C 2.475653 1.451006 2.473266 2.844448 2.281610 12 H 2.646447 2.174127 3.441629 3.944298 3.370469 13 O 3.620671 2.374512 2.854966 2.619930 1.734889 14 H 1.084026 2.153800 3.417801 4.552826 4.485574 15 H 2.140339 3.398357 3.889603 5.225449 5.613680 16 H 3.375447 3.860061 3.399320 4.500803 5.258959 17 H 5.101434 5.049712 4.024889 4.575261 5.516155 18 H 6.018873 5.632926 4.349503 4.452945 5.438609 19 H 5.101434 5.049712 4.024889 4.575261 5.516155 11 12 13 14 15 11 C 0.000000 12 H 1.104869 0.000000 13 O 1.228140 2.016120 0.000000 14 H 2.676330 2.377342 3.903971 0.000000 15 H 4.613603 4.708088 5.730526 2.485387 0.000000 16 H 5.311044 5.874053 6.097284 4.279860 2.457626 17 H 6.386210 7.197416 6.824268 6.124374 4.675433 18 H 6.821035 7.773450 6.998888 7.096924 5.963585 19 H 6.386210 7.197416 6.824268 6.124374 4.675433 16 17 18 19 16 H 0.000000 17 H 2.333160 0.000000 18 H 3.612177 1.780690 0.000000 19 H 2.333160 1.787762 1.780690 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296928 -1.000452 0.000000 2 8 0 -2.264569 -0.025518 0.000000 3 6 0 -0.977519 -0.453292 0.000000 4 6 0 -0.569702 -1.778991 0.000000 5 6 0 0.791016 -2.124356 0.000000 6 6 0 1.748293 -1.138054 0.000000 7 6 0 1.364025 0.216711 0.000000 8 6 0 0.000000 0.569376 0.000000 9 8 0 -0.407768 1.841950 0.000000 10 1 0 0.403883 2.404423 0.000000 11 6 0 2.375830 1.256744 0.000000 12 1 0 3.424766 0.909657 0.000000 13 8 0 2.137829 2.461602 0.000000 14 1 0 2.803782 -1.385149 0.000000 15 1 0 1.073367 -3.169193 0.000000 16 1 0 -1.309491 -2.567599 0.000000 17 1 0 -3.250053 -1.630139 0.893881 18 1 0 -4.230225 -0.442243 0.000000 19 1 0 -3.250053 -1.630139 -0.893881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0019844 0.8744723 0.6109939 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 0.8588500000D+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 **** 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 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 **** 9 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 **** 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 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 **** 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 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 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.0987765055 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 345 RedAO= T EigKep= 1.29D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -535.493806891 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16845 -19.15657 -19.13773 -10.27419 -10.25888 Alpha occ. eigenvalues -- -10.24902 -10.23512 -10.19576 -10.19555 -10.19278 Alpha occ. eigenvalues -- -10.18666 -1.09359 -1.07647 -1.05459 -0.87471 Alpha occ. eigenvalues -- -0.78835 -0.77093 -0.71528 -0.67368 -0.61827 Alpha occ. eigenvalues -- -0.61683 -0.55025 -0.54215 -0.51170 -0.48962 Alpha occ. eigenvalues -- -0.48721 -0.47682 -0.45882 -0.44287 -0.44170 Alpha occ. eigenvalues -- -0.41584 -0.40261 -0.40174 -0.37496 -0.36333 Alpha occ. eigenvalues -- -0.34976 -0.34073 -0.28139 -0.26762 -0.22866 Alpha virt. eigenvalues -- -0.08017 -0.01343 -0.00541 0.00658 0.01267 Alpha virt. eigenvalues -- 0.01744 0.02578 0.03664 0.03786 0.04637 Alpha virt. eigenvalues -- 0.05425 0.06021 0.06734 0.07721 0.08099 Alpha virt. eigenvalues -- 0.08988 0.10401 0.10682 0.10983 0.11668 Alpha virt. eigenvalues -- 0.12686 0.12948 0.13521 0.14397 0.15292 Alpha virt. eigenvalues -- 0.15297 0.16127 0.16799 0.17255 0.17387 Alpha virt. eigenvalues -- 0.18115 0.18363 0.19018 0.19487 0.20315 Alpha virt. eigenvalues -- 0.20471 0.20945 0.21435 0.21915 0.23053 Alpha virt. eigenvalues -- 0.23415 0.24530 0.25395 0.26043 0.26274 Alpha virt. eigenvalues -- 0.27001 0.27294 0.28314 0.28987 0.29273 Alpha virt. eigenvalues -- 0.30586 0.31594 0.32220 0.32445 0.32832 Alpha virt. eigenvalues -- 0.32934 0.34732 0.35302 0.36492 0.38875 Alpha virt. eigenvalues -- 0.39384 0.41725 0.42110 0.44009 0.44643 Alpha virt. eigenvalues -- 0.46313 0.47600 0.48502 0.49213 0.50726 Alpha virt. eigenvalues -- 0.51035 0.51730 0.52300 0.53503 0.54341 Alpha virt. eigenvalues -- 0.54995 0.55536 0.57150 0.57474 0.58382 Alpha virt. eigenvalues -- 0.59373 0.60308 0.60598 0.61338 0.62842 Alpha virt. eigenvalues -- 0.63205 0.64786 0.66200 0.67708 0.68533 Alpha virt. eigenvalues -- 0.70167 0.70229 0.72373 0.72631 0.74260 Alpha virt. eigenvalues -- 0.75559 0.75764 0.77052 0.77932 0.78514 Alpha virt. eigenvalues -- 0.80435 0.80439 0.81308 0.81789 0.82830 Alpha virt. eigenvalues -- 0.83436 0.84853 0.88832 0.90203 0.91315 Alpha virt. eigenvalues -- 0.92092 0.94928 0.96233 0.97691 0.99389 Alpha virt. eigenvalues -- 0.99423 1.03526 1.03809 1.06099 1.07251 Alpha virt. eigenvalues -- 1.09108 1.10897 1.11052 1.12434 1.13972 Alpha virt. eigenvalues -- 1.14624 1.16393 1.17847 1.18247 1.19101 Alpha virt. eigenvalues -- 1.21387 1.21411 1.23235 1.23384 1.25869 Alpha virt. eigenvalues -- 1.28063 1.30386 1.32825 1.32855 1.34221 Alpha virt. eigenvalues -- 1.36099 1.37405 1.38080 1.41169 1.42980 Alpha virt. eigenvalues -- 1.43011 1.45848 1.47740 1.47974 1.49427 Alpha virt. eigenvalues -- 1.54871 1.57144 1.57799 1.59112 1.62758 Alpha virt. eigenvalues -- 1.65216 1.66903 1.67184 1.71234 1.71746 Alpha virt. eigenvalues -- 1.74108 1.77424 1.79778 1.80695 1.84791 Alpha virt. eigenvalues -- 1.84874 1.89323 1.91384 1.91662 1.96198 Alpha virt. eigenvalues -- 1.98590 2.01741 2.05759 2.07439 2.13437 Alpha virt. eigenvalues -- 2.15152 2.18342 2.18747 2.20860 2.23409 Alpha virt. eigenvalues -- 2.24510 2.26958 2.31274 2.32599 2.35948 Alpha virt. eigenvalues -- 2.38305 2.40325 2.42996 2.51181 2.54390 Alpha virt. eigenvalues -- 2.56942 2.58183 2.60996 2.64196 2.66001 Alpha virt. eigenvalues -- 2.67848 2.68902 2.69609 2.73142 2.73674 Alpha virt. eigenvalues -- 2.76698 2.77625 2.81138 2.82438 2.83518 Alpha virt. eigenvalues -- 2.86110 2.88540 2.90896 2.92331 2.97649 Alpha virt. eigenvalues -- 3.04578 3.07357 3.08714 3.09158 3.09251 Alpha virt. eigenvalues -- 3.11455 3.16290 3.16760 3.22410 3.24268 Alpha virt. eigenvalues -- 3.25454 3.28064 3.28673 3.30095 3.32074 Alpha virt. eigenvalues -- 3.32639 3.34552 3.37280 3.39334 3.39441 Alpha virt. eigenvalues -- 3.43048 3.45247 3.46032 3.46096 3.49519 Alpha virt. eigenvalues -- 3.52582 3.53879 3.56874 3.58233 3.58806 Alpha virt. eigenvalues -- 3.59200 3.59967 3.62229 3.64738 3.67178 Alpha virt. eigenvalues -- 3.69059 3.71382 3.73167 3.75294 3.76977 Alpha virt. eigenvalues -- 3.79265 3.86558 3.91461 3.93281 3.94934 Alpha virt. eigenvalues -- 3.96574 3.99279 4.03121 4.06532 4.09217 Alpha virt. eigenvalues -- 4.15008 4.15875 4.21469 4.24541 4.43245 Alpha virt. eigenvalues -- 4.54020 4.65326 4.73754 4.91320 4.99904 Alpha virt. eigenvalues -- 5.02341 5.05865 5.23518 5.27945 5.43872 Alpha virt. eigenvalues -- 5.69394 5.85459 6.00354 6.08273 6.77133 Alpha virt. eigenvalues -- 6.86666 6.93119 6.96872 6.99222 7.00341 Alpha virt. eigenvalues -- 7.05303 7.05581 7.08176 7.22092 7.24301 Alpha virt. eigenvalues -- 7.34280 7.40789 7.50011 7.54748 23.72524 Alpha virt. eigenvalues -- 23.95098 23.99467 24.02256 24.07553 24.15618 Alpha virt. eigenvalues -- 24.16238 24.21359 49.97226 50.04089 50.07774 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16845 -19.15657 -19.13773 -10.27419 -10.25888 1 1 C 1S 0.00002 0.00000 0.00000 -0.00001 -0.00011 2 2S -0.00009 -0.00001 -0.00001 -0.00000 -0.00003 3 2PX -0.00009 -0.00002 -0.00001 0.00001 0.00002 4 2PY -0.00003 -0.00000 -0.00000 -0.00002 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00026 0.00008 0.00010 -0.00014 -0.00088 7 3PX 0.00109 0.00016 0.00007 -0.00006 -0.00044 8 3PY 0.00074 0.00004 0.00002 0.00008 0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01125 -0.00050 -0.00033 0.00111 0.00405 11 4PX 0.00477 0.00039 -0.00043 0.00044 0.00250 12 4PY 0.00289 -0.00050 -0.00008 0.00050 0.00080 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00363 0.00061 0.00016 -0.00061 0.00300 15 5PX -0.00077 0.00011 0.00017 -0.00035 0.00123 16 5PY -0.00112 -0.00030 0.00009 -0.00012 0.00052 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00004 -0.00000 -0.00000 0.00000 0.00005 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00003 -0.00001 0.00001 -0.00001 -0.00013 22 6D-2 0.00004 0.00001 0.00000 0.00001 -0.00007 23 7D 0 -0.00029 0.00004 0.00003 -0.00013 -0.00048 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00039 0.00013 -0.00008 -0.00001 0.00065 27 7D-2 0.00114 0.00009 -0.00001 0.00004 0.00013 28 2 O 1S 0.55134 0.00018 -0.00001 0.00000 0.00001 29 2S 0.46956 0.00018 -0.00001 -0.00000 0.00004 30 2PX 0.00029 0.00001 -0.00000 -0.00001 0.00010 31 2PY -0.00134 -0.00000 0.00001 0.00002 -0.00001 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01579 -0.00021 0.00003 0.00006 -0.00028 34 3PX 0.00037 -0.00008 0.00001 0.00014 -0.00050 35 3PY 0.00011 0.00001 -0.00003 -0.00012 0.00011 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02442 0.00211 -0.00023 0.00227 -0.00251 38 4PX -0.00352 0.00061 0.00002 0.00131 -0.00083 39 4PY 0.00543 0.00047 0.00012 -0.00047 -0.00075 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.01352 0.00507 0.00089 -0.00141 0.00174 42 5PX 0.00086 0.00048 0.00012 0.00032 0.00358 43 5PY 0.00511 -0.00222 -0.00004 0.00117 0.00259 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00004 0.00000 -0.00001 0.00006 46 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281 4PY 0.00405 282 4PZ 0.00342 283 13 O 1S 1.08395 284 2S 0.90900 285 2PX 0.38100 286 2PY 0.31119 287 2PZ 0.27694 288 3S 1.01216 289 3PX 0.76573 290 3PY 0.65633 291 3PZ 0.58697 292 4S 0.92112 293 4PX 0.60005 294 4PY 0.37364 295 4PZ 0.50071 296 5S 0.04104 297 5PX 0.02294 298 5PY -0.00712 299 5PZ 0.02230 300 6D 0 0.00045 301 6D+1 0.00002 302 6D-1 0.00063 303 6D+2 0.00133 304 6D-2 0.00063 305 7D 0 0.00206 306 7D+1 0.00019 307 7D-1 0.01226 308 7D+2 0.00736 309 7D-2 0.00672 310 14 H 1S 0.27968 311 2S 0.52386 312 3S 0.07722 313 4PX 0.01729 314 4PY 0.00434 315 4PZ 0.00644 316 15 H 1S 0.28057 317 2S 0.52687 318 3S 0.07855 319 4PX 0.00434 320 4PY 0.01689 321 4PZ 0.00673 322 16 H 1S 0.28052 323 2S 0.52069 324 3S 0.07297 325 4PX 0.01052 326 4PY 0.01115 327 4PZ 0.00662 328 17 H 1S 0.28098 329 2S 0.49254 330 3S 0.06676 331 4PX 0.00345 332 4PY 0.00777 333 4PZ 0.01193 334 18 H 1S 0.28225 335 2S 0.48848 336 3S 0.06103 337 4PX 0.01176 338 4PY 0.00627 339 4PZ 0.00515 340 19 H 1S 0.28098 341 2S 0.49254 342 3S 0.06676 343 4PX 0.00345 344 4PY 0.00777 345 4PZ 0.01193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871299 0.186126 -0.003190 -0.258343 -0.030857 0.017549 2 O 0.186126 8.410349 0.494961 0.149689 0.038169 0.017890 3 C -0.003190 0.494961 14.658141 0.624531 0.475965 0.022778 4 C -0.258343 0.149689 0.624531 8.095851 0.311284 -0.023797 5 C -0.030857 0.038169 0.475965 0.311284 6.603042 -0.006535 6 C 0.017549 0.017890 0.022778 -0.023797 -0.006535 7.702490 7 C 0.032278 -0.031392 0.025137 -1.339209 0.317457 -0.127205 8 C 0.099390 -0.704844 -9.205212 -2.328579 -1.636560 -1.196700 9 O -0.002229 0.041292 -0.496281 -0.039597 0.010606 -0.024449 10 H 0.000139 -0.003483 0.255706 0.027826 0.000817 -0.016085 11 C -0.012123 -0.009980 -1.247099 0.245890 -0.240917 -0.345306 12 H 0.000114 0.000052 0.022935 0.001522 0.056603 0.092846 13 O 0.000855 0.001096 0.159579 -0.025110 0.029144 0.055534 14 H 0.000178 0.000290 -0.018155 0.050497 -0.003863 0.438274 15 H 0.000649 -0.000384 0.032887 -0.067208 0.429066 -0.036136 16 H -0.004577 -0.009843 -0.160486 0.522033 -0.004020 0.031870 17 H 0.408396 -0.029293 -0.044058 0.034493 0.018650 0.000412 18 H 0.412185 -0.061801 0.022501 -0.036834 -0.006204 0.000106 19 H 0.408396 -0.029293 -0.044058 0.034493 0.018650 0.000412 7 8 9 10 11 12 1 C 0.032278 0.099390 -0.002229 0.000139 -0.012123 0.000114 2 O -0.031392 -0.704844 0.041292 -0.003483 -0.009980 0.000052 3 C 0.025137 -9.205212 -0.496281 0.255706 -1.247099 0.022935 4 C -1.339209 -2.328579 -0.039597 0.027826 0.245890 0.001522 5 C 0.317457 -1.636560 0.010606 0.000817 -0.240917 0.056603 6 C -0.127205 -1.196700 -0.024449 -0.016085 -0.345306 0.092846 7 C 8.343388 -1.172468 0.082896 -0.095677 -0.973520 -0.108039 8 C -1.172468 20.927000 0.535221 -0.117000 1.582262 -0.099741 9 O 0.082896 0.535221 8.233925 0.212930 -0.008794 -0.002408 10 H -0.095677 -0.117000 0.212930 0.347356 -0.061488 0.001275 11 C -0.973520 1.582262 -0.008794 -0.061488 6.218836 0.372377 12 H -0.108039 -0.099741 -0.002408 0.001275 0.372377 0.623250 13 O 0.271427 -0.469255 -0.004411 0.045920 0.269721 -0.061269 14 H -0.126594 -0.005274 -0.000432 -0.000128 -0.006046 0.008772 15 H 0.025201 -0.046192 0.000205 -0.000002 0.001340 0.000031 16 H 0.001046 -0.045071 -0.000116 0.000050 0.001577 -0.000006 17 H -0.002688 -0.013789 0.000205 -0.000000 0.000064 0.000000 18 H 0.004873 0.031732 -0.000353 -0.000023 -0.000001 0.000000 19 H -0.002688 -0.013789 0.000205 -0.000000 0.000064 0.000000 13 14 15 16 17 18 1 C 0.000855 0.000178 0.000649 -0.004577 0.408396 0.412185 2 O 0.001096 0.000290 -0.000384 -0.009843 -0.029293 -0.061801 3 C 0.159579 -0.018155 0.032887 -0.160486 -0.044058 0.022501 4 C -0.025110 0.050497 -0.067208 0.522033 0.034493 -0.036834 5 C 0.029144 -0.003863 0.429066 -0.004020 0.018650 -0.006204 6 C 0.055534 0.438274 -0.036136 0.031870 0.000412 0.000106 7 C 0.271427 -0.126594 0.025201 0.001046 -0.002688 0.004873 8 C -0.469255 -0.005274 -0.046192 -0.045071 -0.013789 0.031732 9 O -0.004411 -0.000432 0.000205 -0.000116 0.000205 -0.000353 10 H 0.045920 -0.000128 -0.000002 0.000050 -0.000000 -0.000023 11 C 0.269721 -0.006046 0.001340 0.001577 0.000064 -0.000001 12 H -0.061269 0.008772 0.000031 -0.000006 0.000000 0.000000 13 O 8.216216 0.000169 -0.000010 -0.000009 0.000002 0.000001 14 H 0.000169 0.577090 -0.005460 -0.000494 0.000001 -0.000000 15 H -0.000010 -0.005460 0.585327 -0.005442 0.000038 -0.000001 16 H -0.000009 -0.000494 -0.005442 0.577827 -0.001029 0.000196 17 H 0.000002 0.000001 0.000038 -0.001029 0.572266 -0.027459 18 H 0.000001 -0.000000 -0.000001 0.000196 -0.027459 0.543476 19 H 0.000002 0.000001 0.000038 -0.001029 -0.052789 -0.027459 19 1 C 0.408396 2 O -0.029293 3 C -0.044058 4 C 0.034493 5 C 0.018650 6 C 0.000412 7 C -0.002688 8 C -0.013789 9 O 0.000205 10 H -0.000000 11 C 0.000064 12 H 0.000000 13 O 0.000002 14 H 0.000001 15 H 0.000038 16 H -0.001029 17 H -0.052789 18 H -0.027459 19 H 0.572266 Mulliken charges: 1 1 C -0.126234 2 O -0.459600 3 C 0.423417 4 C 0.020566 5 C -0.380495 6 C -0.603947 7 C 0.875776 8 C -0.121133 9 O -0.538413 10 H 0.401865 11 C 0.213142 12 H 0.091686 13 O -0.489602 14 H 0.091175 15 H 0.086052 16 H 0.097523 17 H 0.136580 18 H 0.145063 19 H 0.136580 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291988 2 O -0.459600 3 C 0.423417 4 C 0.118090 5 C -0.294443 6 C -0.512772 7 C 0.875776 8 C -0.121133 9 O -0.136548 11 C 0.304828 13 O -0.489602 Electronic spatial extent (au): = 1787.0170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6666 Y= -4.1198 Z= -0.0000 Tot= 4.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7173 YY= -67.1204 ZZ= -66.2497 XY= 1.0047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9785 YY= -4.4246 ZZ= -3.5539 XY= 1.0047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.0108 YYY= -14.5116 ZZZ= -0.0000 XYY= -19.3133 XXY= -22.1643 XXZ= -0.0000 XZZ= -4.2633 YZZ= 9.0440 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1195.2861 YYYY= -893.4079 ZZZZ= -77.8561 XXXY= -166.6072 XXXZ= 0.0000 YYYX= -219.0406 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -409.5786 XXZZ= -246.7014 YYZZ= -169.2803 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -50.7535 N-N= 5.940987765055D+02 E-N=-2.439891778146D+03 KE= 5.334508997661D+02 Symmetry A' KE= 5.119397334983D+02 Symmetry A" KE= 2.151116626768D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168450 29.126655 2 O -19.156566 29.126191 3 O -19.137732 29.127527 4 O -10.274190 15.955298 5 O -10.258876 15.954716 6 O -10.249018 15.954752 7 O -10.235116 15.957626 8 O -10.195764 15.951177 9 O -10.195549 15.950247 10 O -10.192780 15.951739 11 O -10.186664 15.952610 12 O -1.093589 2.476993 13 O -1.076473 2.584363 14 O -1.054593 2.763154 15 O -0.874710 1.592822 16 O -0.788348 1.720957 17 O -0.770926 1.743642 18 O -0.715284 1.662120 19 O -0.673682 1.704803 20 O -0.618273 1.703595 21 O -0.616826 1.581351 22 O -0.550251 1.547559 23 O -0.542154 1.804784 24 O -0.511704 1.684789 25 O -0.489617 1.480459 26 O -0.487212 1.285685 27 O -0.476823 1.510817 28 O -0.458823 2.076225 29 O -0.442872 1.341829 30 O -0.441696 1.716028 31 O -0.415839 1.596744 32 O -0.402613 1.710708 33 O -0.401738 1.640407 34 O -0.374960 1.952796 35 O -0.363334 1.678006 36 O -0.349761 2.109752 37 O -0.340729 1.551623 38 O -0.281386 2.307170 39 O -0.267621 1.478693 40 O -0.228661 1.709038 41 V -0.080168 1.722141 42 V -0.013428 1.454147 43 V -0.005405 0.338739 44 V 0.006581 0.330840 45 V 0.012675 0.455913 46 V 0.017441 1.385754 47 V 0.025777 0.342960 48 V 0.036642 0.294652 49 V 0.037856 0.270366 50 V 0.046372 0.429740 51 V 0.054247 0.328413 52 V 0.060212 0.437897 53 V 0.067340 0.312621 54 V 0.077209 0.327940 55 V 0.080991 0.284731 56 V 0.089882 0.506293 57 V 0.104012 0.447457 58 V 0.106817 0.442899 59 V 0.109835 0.320619 60 V 0.116681 0.345833 61 V 0.126859 1.265806 62 V 0.129479 0.592267 63 V 0.135210 0.437212 64 V 0.143972 0.734830 65 V 0.152924 0.541131 66 V 0.152971 0.509095 67 V 0.161272 0.733280 68 V 0.167990 0.911148 69 V 0.172553 0.956875 70 V 0.173871 0.536146 71 V 0.181146 0.910758 72 V 0.183629 0.764331 73 V 0.190178 0.865537 74 V 0.194872 0.783855 75 V 0.203149 0.925824 76 V 0.204711 0.639253 77 V 0.209447 0.588046 78 V 0.214351 0.992677 79 V 0.219145 0.973405 80 V 0.230527 1.259587 81 V 0.234153 0.638735 82 V 0.245297 0.540580 83 V 0.253950 0.883598 84 V 0.260426 0.687454 85 V 0.262742 1.588422 86 V 0.270013 0.786449 87 V 0.272941 0.677724 88 V 0.283139 0.888205 89 V 0.289873 0.942494 90 V 0.292725 1.494923 91 V 0.305864 1.014339 92 V 0.315940 1.286773 93 V 0.322198 0.840094 94 V 0.324453 1.019154 95 V 0.328320 0.727160 96 V 0.329340 1.109396 97 V 0.347324 0.988478 98 V 0.353024 1.652272 99 V 0.364925 0.883388 100 V 0.388746 2.022415 101 V 0.393842 0.963986 102 V 0.417246 1.829561 103 V 0.421095 0.878662 104 V 0.440094 1.421961 105 V 0.446429 1.439867 106 V 0.463127 1.467602 107 V 0.475996 1.107249 108 V 0.485020 1.523260 109 V 0.492132 1.459543 110 V 0.507259 1.551659 111 V 0.510354 1.301691 112 V 0.517299 1.443989 113 V 0.523004 1.375547 114 V 0.535029 1.717053 115 V 0.543413 1.839358 116 V 0.549946 1.380799 117 V 0.555360 1.336205 118 V 0.571498 1.383821 119 V 0.574743 1.754394 120 V 0.583817 1.539935 121 V 0.593726 1.405945 122 V 0.603079 1.414113 123 V 0.605983 1.687309 124 V 0.613380 1.621952 125 V 0.628422 1.491484 126 V 0.632052 1.873343 127 V 0.647858 1.865024 128 V 0.661997 2.142499 129 V 0.677077 1.469086 130 V 0.685328 1.633371 131 V 0.701674 2.140713 132 V 0.702285 1.432302 133 V 0.723732 1.887793 134 V 0.726307 1.986647 135 V 0.742599 1.963144 136 V 0.755585 1.443464 137 V 0.757639 2.162585 138 V 0.770516 1.890139 139 V 0.779320 1.544408 140 V 0.785145 1.886195 141 V 0.804348 1.728128 142 V 0.804394 1.514966 143 V 0.813078 1.834323 144 V 0.817885 2.025755 145 V 0.828298 2.137827 146 V 0.834362 1.588491 147 V 0.848525 1.626280 148 V 0.888322 1.836905 149 V 0.902033 1.968799 150 V 0.913150 1.902399 151 V 0.920920 1.766764 152 V 0.949285 1.853058 153 V 0.962328 1.713671 154 V 0.976910 2.078750 155 V 0.993890 1.587886 156 V 0.994226 1.693519 157 V 1.035261 1.734172 158 V 1.038086 1.740506 159 V 1.060992 2.004836 160 V 1.072509 1.782655 161 V 1.091078 1.818611 162 V 1.108970 2.356132 163 V 1.110517 2.428540 164 V 1.124340 2.181791 165 V 1.139720 2.221600 166 V 1.146244 2.126080 167 V 1.163932 2.213611 168 V 1.178465 1.986783 169 V 1.182469 2.080482 170 V 1.191014 2.277933 171 V 1.213874 1.983414 172 V 1.214111 2.283044 173 V 1.232352 2.044748 174 V 1.233835 2.526810 175 V 1.258693 2.428335 176 V 1.280633 2.410717 177 V 1.303861 2.614620 178 V 1.328254 2.511347 179 V 1.328549 2.159692 180 V 1.342214 2.403559 181 V 1.360991 2.264783 182 V 1.374045 2.837173 183 V 1.380797 2.368483 184 V 1.411687 2.716068 185 V 1.429803 2.693083 186 V 1.430111 2.117001 187 V 1.458485 2.859539 188 V 1.477402 3.128094 189 V 1.479738 2.200818 190 V 1.494267 2.685069 191 V 1.548713 2.864181 192 V 1.571441 2.401319 193 V 1.577986 2.883956 194 V 1.591119 2.774102 195 V 1.627584 3.159256 196 V 1.652160 3.165527 197 V 1.669027 2.966916 198 V 1.671840 2.437698 199 V 1.712338 3.171769 200 V 1.717460 2.463392 201 V 1.741081 3.352491 202 V 1.774237 3.170210 203 V 1.797778 2.790040 204 V 1.806948 3.417226 205 V 1.847914 2.877686 206 V 1.848736 2.709162 207 V 1.893228 3.342744 208 V 1.913844 2.731478 209 V 1.916624 2.981319 210 V 1.961980 2.983004 211 V 1.985899 2.937922 212 V 2.017410 3.284057 213 V 2.057591 2.864196 214 V 2.074391 3.358949 215 V 2.134371 3.465289 216 V 2.151521 3.934319 217 V 2.183424 4.211794 218 V 2.187465 3.115787 219 V 2.208599 3.910328 220 V 2.234094 3.277083 221 V 2.245097 3.857296 222 V 2.269579 3.825613 223 V 2.312745 4.211083 224 V 2.325991 3.898263 225 V 2.359478 4.308112 226 V 2.383049 3.145597 227 V 2.403247 3.781183 228 V 2.429961 4.173610 229 V 2.511813 3.895076 230 V 2.543900 4.435519 231 V 2.569423 4.033916 232 V 2.581830 4.095293 233 V 2.609958 5.640059 234 V 2.641959 4.640650 235 V 2.660006 3.782639 236 V 2.678475 4.205869 237 V 2.689023 4.178979 238 V 2.696094 4.250917 239 V 2.731423 6.141149 240 V 2.736735 4.382848 241 V 2.766977 4.177441 242 V 2.776255 4.289171 243 V 2.811381 4.463420 244 V 2.824376 4.546992 245 V 2.835179 6.236836 246 V 2.861105 6.229612 247 V 2.885399 4.669242 248 V 2.908956 6.141104 249 V 2.923307 6.187231 250 V 2.976486 5.095984 251 V 3.045778 5.128301 252 V 3.073574 4.936246 253 V 3.087143 5.536919 254 V 3.091575 5.539004 255 V 3.092512 5.874046 256 V 3.114550 5.669786 257 V 3.162905 5.105982 258 V 3.167601 5.575201 259 V 3.224098 5.361319 260 V 3.242679 5.722390 261 V 3.254538 5.091201 262 V 3.280639 4.996509 263 V 3.286729 5.639746 264 V 3.300952 4.991467 265 V 3.320744 5.665813 266 V 3.326394 5.115651 267 V 3.345515 5.693808 268 V 3.372800 5.067496 269 V 3.393343 5.071728 270 V 3.394407 5.952394 271 V 3.430478 5.982380 272 V 3.452474 6.169561 273 V 3.460320 6.152394 274 V 3.460960 5.211017 275 V 3.495191 6.280540 276 V 3.525823 6.598185 277 V 3.538794 6.434586 278 V 3.568737 5.969047 279 V 3.582327 5.329820 280 V 3.588064 6.284507 281 V 3.592002 5.316139 282 V 3.599670 5.349394 283 V 3.622293 5.386763 284 V 3.647378 6.135114 285 V 3.671781 5.935360 286 V 3.690587 5.393412 287 V 3.713824 6.338000 288 V 3.731672 6.436197 289 V 3.752940 6.512022 290 V 3.769766 5.547834 291 V 3.792645 6.207867 292 V 3.865581 6.247525 293 V 3.914613 6.171041 294 V 3.932813 6.277673 295 V 3.949338 6.430361 296 V 3.965742 6.494490 297 V 3.992786 6.160469 298 V 4.031210 6.319871 299 V 4.065315 6.479862 300 V 4.092175 6.385596 301 V 4.150084 6.332374 302 V 4.158747 6.204728 303 V 4.214694 6.433765 304 V 4.245411 6.385342 305 V 4.432448 6.923692 306 V 4.540201 7.350131 307 V 4.653262 7.238458 308 V 4.737544 7.753726 309 V 4.913198 8.233365 310 V 4.999043 11.790346 311 V 5.023409 11.788289 312 V 5.058647 11.831970 313 V 5.235179 9.368101 314 V 5.279451 10.999343 315 V 5.438720 11.704442 316 V 5.693942 11.998146 317 V 5.854595 12.112997 318 V 6.003543 12.189728 319 V 6.082728 12.240774 320 V 6.771331 10.196633 321 V 6.866663 10.289862 322 V 6.931190 10.375104 323 V 6.968722 10.442034 324 V 6.992224 10.421986 325 V 7.003406 10.433198 326 V 7.053025 10.492116 327 V 7.055815 10.496185 328 V 7.081761 10.516599 329 V 7.220924 10.637931 330 V 7.243013 10.703726 331 V 7.342804 10.827181 332 V 7.407888 10.873583 333 V 7.500106 10.959020 334 V 7.547480 11.029333 335 V 23.725237 60.300697 336 V 23.950976 60.332446 337 V 23.994674 60.385442 338 V 24.022565 60.387162 339 V 24.075533 60.405232 340 V 24.156179 60.457529 341 V 24.162384 60.486542 342 V 24.213586 60.509900 343 V 49.972262 123.689789 344 V 50.040891 123.676704 345 V 50.077738 123.666381 Total kinetic energy from orbitals= 5.334508997661D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H8O3 o-vanilin Cs conformer 2 Storage needed: 358575 in NPA, 477523 in NBO ( 104855605 available) GSVD: LWork= 55665 too small for GESVD, short by 69471 words or 69471 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.11136 2 C 1 S Val( 2S) 1.08142 -0.28449 3 C 1 S Ryd( 4S) 0.00197 0.89272 4 C 1 S Ryd( 3S) 0.00004 0.76807 5 C 1 S Ryd( 5S) 0.00000 23.41478 6 C 1 px Val( 2p) 0.94130 -0.10814 7 C 1 px Ryd( 3p) 0.00217 0.82160 8 C 1 px Ryd( 4p) 0.00024 0.89655 9 C 1 px Ryd( 5p) 0.00005 2.24673 10 C 1 py Val( 2p) 0.98514 -0.10378 11 C 1 py Ryd( 3p) 0.00330 0.66736 12 C 1 py Ryd( 4p) 0.00023 0.92457 13 C 1 py Ryd( 5p) 0.00003 2.31065 14 C 1 pz Val( 2p) 1.18158 -0.12249 15 C 1 pz Ryd( 3p) 0.00028 0.63640 16 C 1 pz Ryd( 4p) 0.00052 0.84104 17 C 1 pz Ryd( 5p) 0.00004 2.28944 18 C 1 dxy Ryd( 4d) 0.00107 2.95904 19 C 1 dxy Ryd( 3d) 0.00012 2.65477 20 C 1 dxz Ryd( 4d) 0.00069 2.40958 21 C 1 dxz Ryd( 3d) 0.00023 2.38496 22 C 1 dyz Ryd( 4d) 0.00120 2.64197 23 C 1 dyz Ryd( 3d) 0.00005 2.36928 24 C 1 dx2y2 Ryd( 3d) 0.00103 2.50952 25 C 1 dx2y2 Ryd( 4d) 0.00013 2.61677 26 C 1 dz2 Ryd( 4d) 0.00064 2.70196 27 C 1 dz2 Ryd( 3d) 0.00015 2.70113 28 O 2 S Cor( 1S) 1.99970 -18.96599 29 O 2 S Val( 2S) 1.58686 -0.87458 30 O 2 S Ryd( 4S) 0.00217 1.50337 31 O 2 S Ryd( 3S) 0.00005 1.17761 32 O 2 S Ryd( 5S) 0.00000 49.39225 33 O 2 px Val( 2p) 1.37500 -0.31929 34 O 2 px Ryd( 4p) 0.00169 1.22355 35 O 2 px Ryd( 3p) 0.00087 0.84610 36 O 2 px Ryd( 5p) 0.00006 4.98752 37 O 2 py Val( 2p) 1.70463 -0.33762 38 O 2 py Ryd( 4p) 0.00340 0.88980 39 O 2 py Ryd( 3p) 0.00081 0.87298 40 O 2 py Ryd( 5p) 0.00006 5.16972 41 O 2 pz Val( 2p) 1.83524 -0.32300 42 O 2 pz Ryd( 3p) 0.00402 0.63800 43 O 2 pz Ryd( 4p) 0.00037 0.68165 44 O 2 pz Ryd( 5p) 0.00000 4.93576 45 O 2 dxy Ryd( 3d) 0.00379 2.15139 46 O 2 dxy Ryd( 4d) 0.00007 7.13307 47 O 2 dxz Ryd( 3d) 0.00024 1.73364 48 O 2 dxz Ryd( 4d) 0.00009 6.90369 49 O 2 dyz Ryd( 3d) 0.00275 1.57748 50 O 2 dyz Ryd( 4d) 0.00003 6.81374 51 O 2 dx2y2 Ryd( 3d) 0.00289 1.97698 52 O 2 dx2y2 Ryd( 4d) 0.00011 7.04443 53 O 2 dz2 Ryd( 3d) 0.00231 1.81412 54 O 2 dz2 Ryd( 4d) 0.00001 6.91110 55 C 3 S Cor( 1S) 1.99874 -10.11543 56 C 3 S Val( 2S) 0.82211 -0.14587 57 C 3 S Ryd( 3S) 0.00091 1.57776 58 C 3 S Ryd( 4S) 0.00008 2.92219 59 C 3 S Ryd( 5S) 0.00002 18.24827 60 C 3 px Val( 2p) 0.79025 -0.04858 61 C 3 px Ryd( 4p) 0.00606 1.31549 62 C 3 px Ryd( 3p) 0.00021 0.73808 63 C 3 px Ryd( 5p) 0.00016 3.27372 64 C 3 py Val( 2p) 1.06897 -0.07705 65 C 3 py Ryd( 4p) 0.00621 1.46002 66 C 3 py Ryd( 3p) 0.00015 0.68928 67 C 3 py Ryd( 5p) 0.00022 2.87687 68 C 3 pz Val( 2p) 1.01763 -0.13549 69 C 3 pz Ryd( 4p) 0.00096 0.62421 70 C 3 pz Ryd( 3p) 0.00054 0.50293 71 C 3 pz Ryd( 5p) 0.00004 2.67397 72 C 3 dxy Ryd( 3d) 0.00095 2.74768 73 C 3 dxy Ryd( 4d) 0.00064 3.75724 74 C 3 dxz Ryd( 3d) 0.00161 1.84855 75 C 3 dxz Ryd( 4d) 0.00016 2.73584 76 C 3 dyz Ryd( 3d) 0.00039 1.78679 77 C 3 dyz Ryd( 4d) 0.00010 2.77713 78 C 3 dx2y2 Ryd( 3d) 0.00090 2.52533 79 C 3 dx2y2 Ryd( 4d) 0.00072 3.63771 80 C 3 dz2 Ryd( 3d) 0.00098 2.48596 81 C 3 dz2 Ryd( 4d) 0.00037 3.17005 82 C 4 S Cor( 1S) 1.99908 -10.04950 83 C 4 S Val( 2S) 0.94939 -0.18554 84 C 4 S Ryd( 4S) 0.00125 1.21486 85 C 4 S Ryd( 3S) 0.00009 0.99004 86 C 4 S Ryd( 5S) 0.00002 21.56718 87 C 4 px Val( 2p) 1.12784 -0.07619 88 C 4 px Ryd( 4p) 0.00358 1.10989 89 C 4 px Ryd( 3p) 0.00045 0.60673 90 C 4 px Ryd( 5p) 0.00012 3.46728 91 C 4 py Val( 2p) 1.11690 -0.07331 92 C 4 py Ryd( 4p) 0.00413 1.07736 93 C 4 py Ryd( 3p) 0.00045 0.64279 94 C 4 py Ryd( 5p) 0.00014 3.40252 95 C 4 pz Val( 2p) 1.03232 -0.13212 96 C 4 pz Ryd( 4p) 0.00175 0.49285 97 C 4 pz Ryd( 3p) 0.00057 0.34955 98 C 4 pz Ryd( 5p) 0.00003 2.78666 99 C 4 dxy Ryd( 3d) 0.00082 2.19304 100 C 4 dxy Ryd( 4d) 0.00084 3.68057 101 C 4 dxz Ryd( 3d) 0.00026 1.29042 102 C 4 dxz Ryd( 4d) 0.00015 3.08642 103 C 4 dyz Ryd( 3d) 0.00063 1.30666 104 C 4 dyz Ryd( 4d) 0.00004 3.09411 105 C 4 dx2y2 Ryd( 3d) 0.00089 2.14669 106 C 4 dx2y2 Ryd( 4d) 0.00026 3.64445 107 C 4 dz2 Ryd( 3d) 0.00152 1.84791 108 C 4 dz2 Ryd( 4d) 0.00004 3.39005 109 C 5 S Cor( 1S) 1.99917 -10.03953 110 C 5 S Val( 2S) 0.94129 -0.17302 111 C 5 S Ryd( 4S) 0.00151 1.41864 112 C 5 S Ryd( 3S) 0.00009 1.15571 113 C 5 S Ryd( 5S) 0.00001 20.82890 114 C 5 px Val( 2p) 1.05905 -0.06079 115 C 5 px Ryd( 4p) 0.00491 0.80908 116 C 5 px Ryd( 3p) 0.00036 0.68592 117 C 5 px Ryd( 5p) 0.00015 3.26433 118 C 5 py Val( 2p) 1.16960 -0.06799 119 C 5 py Ryd( 4p) 0.00676 1.14778 120 C 5 py Ryd( 3p) 0.00025 0.49383 121 C 5 py Ryd( 5p) 0.00007 3.32492 122 C 5 pz Val( 2p) 1.03506 -0.12162 123 C 5 pz Ryd( 4p) 0.00140 0.49447 124 C 5 pz Ryd( 3p) 0.00030 0.34677 125 C 5 pz Ryd( 5p) 0.00003 2.72948 126 C 5 dxy Ryd( 3d) 0.00077 2.15667 127 C 5 dxy Ryd( 4d) 0.00048 3.55470 128 C 5 dxz Ryd( 3d) 0.00019 1.42397 129 C 5 dxz Ryd( 4d) 0.00018 3.04074 130 C 5 dyz Ryd( 3d) 0.00032 1.32728 131 C 5 dyz Ryd( 4d) 0.00008 2.95187 132 C 5 dx2y2 Ryd( 3d) 0.00066 2.19017 133 C 5 dx2y2 Ryd( 4d) 0.00069 3.59222 134 C 5 dz2 Ryd( 3d) 0.00144 1.87388 135 C 5 dz2 Ryd( 4d) 0.00008 3.29186 136 C 6 S Cor( 1S) 1.99910 -10.04314 137 C 6 S Val( 2S) 0.93508 -0.17053 138 C 6 S Ryd( 4S) 0.00138 1.24649 139 C 6 S Ryd( 3S) 0.00006 1.20083 140 C 6 S Ryd( 5S) 0.00002 21.10028 141 C 6 px Val( 2p) 1.17248 -0.07056 142 C 6 px Ryd( 4p) 0.00634 1.23991 143 C 6 px Ryd( 3p) 0.00025 0.45747 144 C 6 px Ryd( 5p) 0.00007 3.54305 145 C 6 py Val( 2p) 1.04943 -0.05888 146 C 6 py Ryd( 4p) 0.00424 0.84737 147 C 6 py Ryd( 3p) 0.00054 0.65595 148 C 6 py Ryd( 5p) 0.00019 3.40809 149 C 6 pz Val( 2p) 0.99544 -0.12394 150 C 6 pz Ryd( 4p) 0.00129 0.50407 151 C 6 pz Ryd( 3p) 0.00049 0.32139 152 C 6 pz Ryd( 5p) 0.00003 2.78972 153 C 6 dxy Ryd( 3d) 0.00073 2.16349 154 C 6 dxy Ryd( 4d) 0.00032 3.62464 155 C 6 dxz Ryd( 3d) 0.00035 1.33735 156 C 6 dxz Ryd( 4d) 0.00010 2.94541 157 C 6 dyz Ryd( 3d) 0.00036 1.43620 158 C 6 dyz Ryd( 4d) 0.00013 3.05118 159 C 6 dx2y2 Ryd( 3d) 0.00063 2.14007 160 C 6 dx2y2 Ryd( 4d) 0.00081 3.62286 161 C 6 dz2 Ryd( 3d) 0.00141 1.90040 162 C 6 dz2 Ryd( 4d) 0.00008 3.31392 163 C 7 S Cor( 1S) 1.99893 -10.05161 164 C 7 S Val( 2S) 0.90392 -0.16512 165 C 7 S Ryd( 3S) 0.00086 1.10093 166 C 7 S Ryd( 4S) 0.00006 3.65772 167 C 7 S Ryd( 5S) 0.00002 18.68945 168 C 7 px Val( 2p) 1.09322 -0.08747 169 C 7 px Ryd( 4p) 0.00400 1.61317 170 C 7 px Ryd( 3p) 0.00019 0.76441 171 C 7 px Ryd( 5p) 0.00017 3.40000 172 C 7 py Val( 2p) 1.10926 -0.09406 173 C 7 py Ryd( 4p) 0.00568 1.46754 174 C 7 py Ryd( 3p) 0.00016 0.71471 175 C 7 py Ryd( 5p) 0.00011 3.48358 176 C 7 pz Val( 2p) 1.11840 -0.13233 177 C 7 pz Ryd( 4p) 0.00107 0.58995 178 C 7 pz Ryd( 3p) 0.00042 0.40102 179 C 7 pz Ryd( 5p) 0.00002 2.76150 180 C 7 dxy Ryd( 3d) 0.00103 2.40717 181 C 7 dxy Ryd( 4d) 0.00077 3.74170 182 C 7 dxz Ryd( 3d) 0.00033 1.23799 183 C 7 dxz Ryd( 4d) 0.00014 3.34286 184 C 7 dyz Ryd( 3d) 0.00039 1.22660 185 C 7 dyz Ryd( 4d) 0.00018 3.35769 186 C 7 dx2y2 Ryd( 3d) 0.00076 2.17780 187 C 7 dx2y2 Ryd( 4d) 0.00065 3.77976 188 C 7 dz2 Ryd( 3d) 0.00124 2.20516 189 C 7 dz2 Ryd( 4d) 0.00004 3.59100 190 C 8 S Cor( 1S) 1.99875 -10.12474 191 C 8 S Val( 2S) 0.81935 -0.14633 192 C 8 S Ryd( 4S) 0.00132 1.90752 193 C 8 S Ryd( 3S) 0.00006 1.09357 194 C 8 S Ryd( 5S) 0.00003 19.41065 195 C 8 px Val( 2p) 1.04865 -0.06929 196 C 8 px Ryd( 4p) 0.00606 1.56511 197 C 8 px Ryd( 3p) 0.00029 0.67414 198 C 8 px Ryd( 5p) 0.00026 2.79384 199 C 8 py Val( 2p) 0.81100 -0.05467 200 C 8 py Ryd( 4p) 0.00759 1.30957 201 C 8 py Ryd( 3p) 0.00039 0.58884 202 C 8 py Ryd( 5p) 0.00018 3.34593 203 C 8 pz Val( 2p) 0.93173 -0.13355 204 C 8 pz Ryd( 4p) 0.00046 0.66142 205 C 8 pz Ryd( 3p) 0.00065 0.33857 206 C 8 pz Ryd( 5p) 0.00005 2.71140 207 C 8 dxy Ryd( 3d) 0.00116 2.75676 208 C 8 dxy Ryd( 4d) 0.00059 3.73486 209 C 8 dxz Ryd( 3d) 0.00038 1.88928 210 C 8 dxz Ryd( 4d) 0.00010 2.67304 211 C 8 dyz Ryd( 3d) 0.00151 1.94509 212 C 8 dyz Ryd( 4d) 0.00017 2.62463 213 C 8 dx2y2 Ryd( 3d) 0.00071 2.57478 214 C 8 dx2y2 Ryd( 4d) 0.00067 3.69841 215 C 8 dz2 Ryd( 3d) 0.00091 2.67631 216 C 8 dz2 Ryd( 4d) 0.00030 3.27410 217 O 9 S Cor( 1S) 1.99973 -18.93099 218 O 9 S Val( 2S) 1.64662 -0.91346 219 O 9 S Ryd( 4S) 0.00041 2.10836 220 O 9 S Ryd( 3S) 0.00012 1.09679 221 O 9 S Ryd( 5S) 0.00000 49.69815 222 O 9 px Val( 2p) 1.73950 -0.32914 223 O 9 px Ryd( 3p) 0.00170 0.90615 224 O 9 px Ryd( 4p) 0.00043 1.32791 225 O 9 px Ryd( 5p) 0.00006 5.32805 226 O 9 py Val( 2p) 1.44342 -0.31678 227 O 9 py Ryd( 3p) 0.00153 0.76196 228 O 9 py Ryd( 4p) 0.00022 1.13377 229 O 9 py Ryd( 5p) 0.00004 5.30496 230 O 9 pz Val( 2p) 1.80382 -0.31908 231 O 9 pz Ryd( 3p) 0.00371 0.46541 232 O 9 pz Ryd( 4p) 0.00025 1.04491 233 O 9 pz Ryd( 5p) 0.00000 4.95598 234 O 9 dxy Ryd( 3d) 0.00446 2.09382 235 O 9 dxy Ryd( 4d) 0.00005 7.07445 236 O 9 dxz Ryd( 3d) 0.00314 1.50910 237 O 9 dxz Ryd( 4d) 0.00001 6.76803 238 O 9 dyz Ryd( 3d) 0.00100 1.72669 239 O 9 dyz Ryd( 4d) 0.00003 6.90594 240 O 9 dx2y2 Ryd( 3d) 0.00526 1.98973 241 O 9 dx2y2 Ryd( 4d) 0.00003 7.07596 242 O 9 dz2 Ryd( 3d) 0.00328 1.84545 243 O 9 dz2 Ryd( 4d) 0.00001 6.92138 244 H 10 S Val( 1S) 0.48929 0.11201 245 H 10 S Ryd( 3S) 0.00287 1.85779 246 H 10 S Ryd( 2S) 0.00014 1.53514 247 H 10 px Ryd( 2p) 0.00051 2.80903 248 H 10 py Ryd( 2p) 0.00030 2.61716 249 H 10 pz Ryd( 2p) 0.00055 1.96660 250 C 11 S Cor( 1S) 1.99932 -10.14720 251 C 11 S Val( 2S) 0.90978 -0.20810 252 C 11 S Ryd( 3S) 0.00841 0.99781 253 C 11 S Ryd( 4S) 0.00012 1.95380 254 C 11 S Ryd( 5S) 0.00002 20.35920 255 C 11 px Val( 2p) 1.09070 -0.08665 256 C 11 px Ryd( 4p) 0.00237 1.34729 257 C 11 px Ryd( 3p) 0.00030 0.69732 258 C 11 px Ryd( 5p) 0.00015 2.21262 259 C 11 py Val( 2p) 0.81822 -0.03512 260 C 11 py Ryd( 4p) 0.01390 1.23373 261 C 11 py Ryd( 3p) 0.00055 0.73058 262 C 11 py Ryd( 5p) 0.00015 2.56467 263 C 11 pz Val( 2p) 0.72399 -0.13871 264 C 11 pz Ryd( 4p) 0.00054 0.72903 265 C 11 pz Ryd( 3p) 0.00066 0.39797 266 C 11 pz Ryd( 5p) 0.00007 2.32296 267 C 11 dxy Ryd( 3d) 0.00210 2.70113 268 C 11 dxy Ryd( 4d) 0.00019 2.96913 269 C 11 dxz Ryd( 3d) 0.00016 2.06541 270 C 11 dxz Ryd( 4d) 0.00004 2.11932 271 C 11 dyz Ryd( 3d) 0.00123 2.22537 272 C 11 dyz Ryd( 4d) 0.00014 2.22626 273 C 11 dx2y2 Ryd( 3d) 0.00123 2.73045 274 C 11 dx2y2 Ryd( 4d) 0.00048 2.92986 275 C 11 dz2 Ryd( 3d) 0.00067 2.47405 276 C 11 dz2 Ryd( 4d) 0.00016 2.63574 277 H 12 S Val( 1S) 0.87018 -0.02784 278 H 12 S Ryd( 2S) 0.00250 0.49835 279 H 12 S Ryd( 3S) 0.00015 2.20289 280 H 12 px Ryd( 2p) 0.00038 2.87827 281 H 12 py Ryd( 2p) 0.00007 2.52385 282 H 12 pz Ryd( 2p) 0.00010 1.85424 283 O 13 S Cor( 1S) 1.99975 -18.88984 284 O 13 S Val( 2S) 1.70569 -0.91577 285 O 13 S Ryd( 3S) 0.00178 1.41801 286 O 13 S Ryd( 4S) 0.00031 1.55921 287 O 13 S Ryd( 5S) 0.00000 49.49607 288 O 13 px Val( 2p) 1.84864 -0.29240 289 O 13 px Ryd( 3p) 0.00366 0.78936 290 O 13 px Ryd( 4p) 0.00017 1.49058 291 O 13 px Ryd( 5p) 0.00002 4.99605 292 O 13 py Val( 2p) 1.58496 -0.32383 293 O 13 py Ryd( 3p) 0.00064 0.70011 294 O 13 py Ryd( 4p) 0.00015 1.37643 295 O 13 py Ryd( 5p) 0.00007 5.10233 296 O 13 pz Val( 2p) 1.43285 -0.27864 297 O 13 pz Ryd( 3p) 0.00208 0.45515 298 O 13 pz Ryd( 4p) 0.00009 1.12055 299 O 13 pz Ryd( 5p) 0.00002 4.81025 300 O 13 dxy Ryd( 3d) 0.00473 1.89551 301 O 13 dxy Ryd( 4d) 0.00007 7.06892 302 O 13 dxz Ryd( 3d) 0.00011 1.54862 303 O 13 dxz Ryd( 4d) 0.00001 6.74432 304 O 13 dyz Ryd( 3d) 0.00434 1.77142 305 O 13 dyz Ryd( 4d) 0.00002 6.94556 306 O 13 dx2y2 Ryd( 3d) 0.00536 2.09188 307 O 13 dx2y2 Ryd( 4d) 0.00002 7.06555 308 O 13 dz2 Ryd( 3d) 0.00207 1.79069 309 O 13 dz2 Ryd( 4d) 0.00001 6.90415 310 H 14 S Val( 1S) 0.79000 0.03256 311 H 14 S Ryd( 2S) 0.00094 1.37359 312 H 14 S Ryd( 3S) 0.00016 1.63521 313 H 14 px Ryd( 2p) 0.00041 2.90384 314 H 14 py Ryd( 2p) 0.00006 2.61818 315 H 14 pz Ryd( 2p) 0.00020 1.93490 316 H 15 S Val( 1S) 0.78873 0.03793 317 H 15 S Ryd( 2S) 0.00064 1.08727 318 H 15 S Ryd( 3S) 0.00016 1.98169 319 H 15 px Ryd( 2p) 0.00007 2.58958 320 H 15 py Ryd( 2p) 0.00037 2.88358 321 H 15 pz Ryd( 2p) 0.00022 1.91445 322 H 16 S Val( 1S) 0.78474 0.02976 323 H 16 S Ryd( 2S) 0.00075 1.14485 324 H 16 S Ryd( 3S) 0.00015 1.83151 325 H 16 px Ryd( 2p) 0.00022 2.76162 326 H 16 py Ryd( 2p) 0.00024 2.79312 327 H 16 pz Ryd( 2p) 0.00024 1.94061 328 H 17 S Val( 1S) 0.82828 -0.00960 329 H 17 S Ryd( 2S) 0.00148 0.53623 330 H 17 S Ryd( 3S) 0.00016 2.28468 331 H 17 px Ryd( 2p) 0.00015 1.89239 332 H 17 py Ryd( 2p) 0.00020 2.19690 333 H 17 pz Ryd( 2p) 0.00042 2.45750 334 H 18 S Val( 1S) 0.80465 0.00936 335 H 18 S Ryd( 2S) 0.00035 0.49726 336 H 18 S Ryd( 3S) 0.00012 2.23101 337 H 18 px Ryd( 2p) 0.00034 2.64061 338 H 18 py Ryd( 2p) 0.00025 2.06818 339 H 18 pz Ryd( 2p) 0.00012 1.80884 340 H 19 S Val( 1S) 0.82828 -0.00960 341 H 19 S Ryd( 2S) 0.00148 0.53623 342 H 19 S Ryd( 3S) 0.00016 2.28468 343 H 19 px Ryd( 2p) 0.00015 1.89239 344 H 19 py Ryd( 2p) 0.00020 2.19690 345 H 19 pz Ryd( 2p) 0.00042 2.45750 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 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 8 Population inversion found on atom O 9 Population inversion found on atom H 10 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20286 1.99925 4.18943 0.01418 6.20286 O 2 -0.52723 1.99970 6.50173 0.02579 8.52723 C 3 0.27990 1.99874 3.69896 0.02240 5.72010 C 4 -0.24355 1.99908 4.22644 0.01803 6.24355 C 5 -0.22492 1.99917 4.20501 0.02074 6.22492 C 6 -0.17136 1.99910 4.15244 0.01982 6.17136 C 7 -0.24202 1.99893 4.22480 0.01829 6.24202 C 8 0.36669 1.99875 3.61073 0.02383 5.63331 O 9 -0.65884 1.99973 6.63336 0.02575 8.65884 H 10 0.50634 0.00000 0.48929 0.00437 0.49366 C 11 0.42434 1.99932 3.54268 0.03366 5.57566 H 12 0.12661 0.00000 0.87018 0.00321 0.87339 O 13 -0.59761 1.99975 6.57213 0.02572 8.59761 H 14 0.20823 0.00000 0.79000 0.00177 0.79177 H 15 0.20981 0.00000 0.78873 0.00146 0.79019 H 16 0.21366 0.00000 0.78474 0.00161 0.78634 H 17 0.16932 0.00000 0.82828 0.00240 0.83068 H 18 0.19417 0.00000 0.80465 0.00118 0.80583 H 19 0.16932 0.00000 0.82828 0.00240 0.83068 ======================================================================= * Total * -0.00000 21.99152 57.74187 0.26661 80.00000 Natural Population -------------------------------------------------------- Core 21.99152 ( 99.9614% of 22) Valence 57.74187 ( 99.5549% of 58) Natural Minimal Basis 79.73339 ( 99.6667% of 80) Natural Rydberg Basis 0.26661 ( 0.3333% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.11)3p( 0.01) O 2 [core]2S( 1.59)2p( 4.91)3p( 0.01)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.82)2p( 2.88)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.22)4p( 0.01) C 7 [core]2S( 0.90)2p( 3.32)4p( 0.01) C 8 [core]2S( 0.82)2p( 2.79)4p( 0.01) O 9 [core]2S( 1.65)2p( 4.99)3p( 0.01)3d( 0.02) H 10 1S( 0.49) C 11 [core]2S( 0.91)2p( 2.63)3S( 0.01)3d( 0.01)4p( 0.02) H 12 1S( 0.87) O 13 [core]2S( 1.71)2p( 4.87)3p( 0.01)3d( 0.02) H 14 1S( 0.79) H 15 1S( 0.79) H 16 1S( 0.78) H 17 1S( 0.83) H 18 1S( 0.80) H 19 1S( 0.83) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 76.14932 3.85068 11 23 0 6 5 5 0.51 2(2) 1.90 76.14932 3.85068 11 23 0 6 5 5 0.51 3(1) 1.80 76.27801 3.72199 11 20 0 9 3 4 0.51 4(2) 1.80 76.27801 3.72199 11 20 0 9 3 4 0.51 5(1) 1.70 76.97392 3.02608 11 21 0 8 2 4 0.43 6(2) 1.70 76.97392 3.02608 11 21 0 8 2 4 0.43 7(1) 1.60 78.12880 1.87120 11 23 0 6 0 4 0.35 8(2) 1.60 77.35996 2.64004 11 22 0 7 1 4 0.51 9(3) 1.60 78.12880 1.87120 11 23 0 6 0 4 0.35 10(1) 1.50 77.69072 2.30928 11 22 0 7 0 5 0.66 11(2) 1.50 77.69072 2.30928 11 22 0 7 0 5 0.66 12(1) 1.60 78.12880 1.87120 11 23 0 6 0 4 0.35 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 7 1 low occupancy (<1.9990e) core orbital found on C 8 -------------------------------------------------------- Core 21.99153 ( 99.962% of 22) Valence Lewis 56.13727 ( 96.788% of 58) ================== ============================ Total Lewis 78.12880 ( 97.661% of 80) ----------------------------------------------------- Valence non-Lewis 1.71949 ( 2.149% of 80) Rydberg non-Lewis 0.15171 ( 0.190% of 80) ================== ============================ Total non-Lewis 1.87120 ( 2.339% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99249) BD ( 1) C 1 - O 2 ( 31.42%) 0.5605* C 1 s( 21.87%)p 3.57( 77.99%)d 0.01( 0.14%) -0.0001 -0.4658 0.0415 0.0011 0.0008 -0.6691 0.0195 0.0106 -0.0009 -0.5734 0.0544 0.0002 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0301 -0.0088 -0.0000 -0.0000 0.0000 0.0000 -0.0040 -0.0002 0.0192 0.0047 ( 68.58%) 0.8282* O 2 s( 28.43%)p 2.51( 71.34%)d 0.01( 0.23%) 0.0001 -0.5327 0.0229 0.0014 0.0001 0.6079 -0.0248 -0.0069 0.0001 0.5857 0.0093 -0.0078 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0337 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0200 0.0003 0.0275 -0.0010 2. (1.99417) BD ( 1) C 1 - H 17 ( 59.01%) 0.7681* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0000 -0.5125 -0.0121 0.0011 -0.0001 -0.0589 -0.0171 0.0029 -0.0023 0.4829 0.0008 -0.0003 -0.0000 -0.7068 -0.0044 -0.0034 -0.0007 0.0058 -0.0008 -0.0003 -0.0036 0.0183 0.0047 0.0076 -0.0007 -0.0120 -0.0049 ( 40.99%) 0.6403* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0042 0.0002 -0.0005 -0.0122 0.0188 3. (1.99133) BD ( 1) C 1 - H 18 ( 59.85%) 0.7736* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) -0.0001 0.5071 -0.0030 0.0029 0.0001 -0.7359 -0.0120 -0.0037 0.0015 0.4477 0.0085 0.0002 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0187 -0.0054 -0.0000 -0.0000 0.0000 0.0000 0.0106 -0.0042 -0.0075 -0.0065 ( 40.15%) 0.6336* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0008 -0.0003 0.0196 -0.0125 0.0000 4. (1.99417) BD ( 1) C 1 - H 19 ( 59.01%) 0.7681* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) -0.0000 -0.5125 -0.0121 0.0011 -0.0001 -0.0589 -0.0171 0.0029 -0.0023 0.4829 0.0008 -0.0003 -0.0000 0.7068 0.0044 0.0034 0.0007 0.0058 -0.0008 0.0003 0.0036 -0.0183 -0.0047 0.0076 -0.0007 -0.0120 -0.0049 ( 40.99%) 0.6403* H 19 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0042 0.0002 -0.0005 -0.0122 -0.0188 5. (1.99072) BD ( 1) O 2 - C 3 ( 67.18%) 0.8196* O 2 s( 33.35%)p 1.99( 66.44%)d 0.01( 0.21%) -0.0000 0.5775 -0.0048 0.0021 -0.0000 0.7678 -0.0118 -0.0074 0.0003 -0.2733 -0.0007 0.0016 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0340 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0159 0.0028 -0.0251 -0.0010 ( 32.82%) 0.5729* C 3 s( 25.13%)p 2.98( 74.76%)d 0.00( 0.12%) -0.0002 0.5010 -0.0166 0.0015 -0.0002 -0.8326 0.0328 0.0071 0.0027 0.2289 -0.0283 -0.0015 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0110 -0.0138 0.0000 0.0000 -0.0000 -0.0000 0.0199 0.0114 -0.0175 -0.0056 6. (1.97836) BD ( 1) C 3 - C 4 ( 50.64%) 0.7116* C 3 s( 39.64%)p 1.52( 60.30%)d 0.00( 0.06%) 0.0000 0.6296 0.0017 -0.0016 -0.0013 0.1709 0.0138 -0.0032 -0.0012 -0.7573 0.0072 0.0062 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0047 -0.0065 0.0000 0.0000 -0.0000 -0.0000 -0.0130 -0.0084 -0.0156 0.0049 ( 49.36%) 0.7026* C 4 s( 34.67%)p 1.88( 65.20%)d 0.00( 0.13%) -0.0000 0.5888 -0.0046 0.0005 0.0018 -0.2581 0.0285 0.0001 0.0012 0.7644 -0.0059 -0.0135 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0073 -0.0000 -0.0000 0.0000 0.0000 -0.0197 -0.0077 -0.0273 0.0029 7. (1.69346) BD ( 2) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9995 0.0122 0.0167 0.0030 0.0000 0.0000 0.0189 -0.0057 -0.0131 -0.0022 0.0000 -0.0000 -0.0000 0.0000 ( 50.57%) 0.7111* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9993 0.0222 0.0166 0.0038 0.0000 -0.0000 0.0031 -0.0005 0.0238 0.0017 -0.0000 0.0000 -0.0000 -0.0000 8. (1.97060) BD ( 1) C 3 - C 8 ( 49.91%) 0.7065* C 3 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) -0.0002 0.5913 0.0053 0.0009 0.0013 0.5248 0.0317 -0.0089 0.0021 0.6107 -0.0093 -0.0052 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0215 0.0070 0.0000 0.0000 -0.0000 -0.0000 -0.0043 0.0002 -0.0135 0.0018 ( 50.09%) 0.7077* C 8 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0001 0.5975 0.0048 0.0007 0.0007 -0.5846 0.0082 0.0040 0.0013 -0.5472 -0.0306 0.0091 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0039 0.0027 -0.0123 -0.0015 9. (1.97450) BD ( 1) C 4 - C 5 ( 50.64%) 0.7116* C 4 s( 36.59%)p 1.73( 63.31%)d 0.00( 0.10%) -0.0001 0.6046 -0.0179 -0.0002 -0.0009 0.7673 -0.0078 -0.0115 -0.0000 -0.2067 0.0367 -0.0031 0.0010 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0071 -0.0000 -0.0000 0.0000 0.0000 0.0169 0.0083 -0.0250 0.0026 ( 49.36%) 0.7025* C 5 s( 34.75%)p 1.87( 65.13%)d 0.00( 0.12%) 0.0001 0.5893 -0.0140 -0.0008 -0.0001 -0.7862 0.0303 -0.0111 -0.0008 0.1754 0.0359 0.0073 0.0021 -0.0000 -0.0000 0.0000 -0.0000 -0.0135 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 0.0109 0.0103 -0.0275 0.0048 10. (1.97554) BD ( 1) C 4 - H 16 ( 60.66%) 0.7789* C 4 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.05%) 0.0003 -0.5345 -0.0184 0.0006 0.0008 0.5853 0.0113 -0.0035 -0.0024 0.6089 -0.0031 0.0017 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0120 -0.0126 0.0000 0.0000 -0.0000 -0.0000 -0.0017 0.0010 0.0128 0.0016 ( 39.34%) 0.6272* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0013 -0.0007 -0.0147 -0.0147 0.0000 11. (1.97869) BD ( 1) C 5 - C 6 ( 49.79%) 0.7056* C 5 s( 36.37%)p 1.75( 63.52%)d 0.00( 0.11%) 0.0001 0.6029 -0.0148 0.0005 -0.0001 0.5745 -0.0433 0.0046 0.0001 0.5504 0.0134 0.0116 0.0031 -0.0000 -0.0000 0.0000 -0.0000 0.0170 0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.0067 0.0016 -0.0257 0.0037 ( 50.21%) 0.7086* C 6 s( 36.81%)p 1.71( 63.08%)d 0.00( 0.11%) 0.0000 0.6064 -0.0187 0.0001 -0.0005 -0.5313 -0.0152 -0.0112 -0.0014 -0.5888 0.0392 -0.0049 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0169 0.0100 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0023 -0.0246 0.0038 12. (1.73196) BD ( 2) C 5 - C 6 ( 51.38%) 0.7168* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0188 -0.0167 0.0008 -0.0000 0.0000 0.0030 0.0044 0.0138 0.0068 0.0000 -0.0000 0.0000 -0.0000 ( 48.62%) 0.6973* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9995 0.0160 -0.0191 0.0015 -0.0000 -0.0000 -0.0134 -0.0068 -0.0028 -0.0069 0.0000 0.0000 -0.0000 -0.0000 13. (1.97882) BD ( 1) C 5 - H 15 ( 60.55%) 0.7782* C 5 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) 0.0004 -0.5359 -0.0241 -0.0003 -0.0003 -0.2191 -0.0027 0.0011 0.0008 0.8146 0.0163 -0.0020 -0.0024 0.0000 0.0000 -0.0000 0.0000 0.0077 0.0053 0.0000 0.0000 0.0000 0.0000 0.0128 0.0090 0.0074 0.0037 ( 39.45%) 0.6281* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0006 -0.0011 0.0056 -0.0197 0.0000 14. (1.97113) BD ( 1) C 6 - C 7 ( 48.20%) 0.6943* C 6 s( 34.29%)p 1.91( 65.59%)d 0.00( 0.12%) 0.0001 0.5856 -0.0055 -0.0003 0.0012 -0.2004 -0.0232 -0.0068 -0.0028 0.7839 -0.0214 0.0141 0.0014 -0.0000 -0.0000 0.0000 -0.0000 -0.0140 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0110 -0.0268 0.0043 ( 51.80%) 0.7197* C 7 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.07%) -0.0002 0.5966 -0.0089 0.0000 -0.0006 0.2239 -0.0160 -0.0006 0.0009 -0.7700 0.0019 0.0077 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0079 -0.0000 0.0000 0.0000 -0.0000 -0.0095 -0.0114 -0.0188 -0.0008 15. (1.97774) BD ( 1) C 6 - H 14 ( 60.49%) 0.7778* C 6 s( 28.77%)p 2.47( 71.19%)d 0.00( 0.04%) -0.0004 0.5360 0.0201 0.0001 -0.0006 0.8220 0.0128 0.0006 -0.0032 -0.1898 0.0084 0.0030 0.0009 -0.0000 -0.0000 0.0000 -0.0000 -0.0051 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0108 0.0110 -0.0104 -0.0025 ( 39.51%) 0.6285* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0019 0.0009 -0.0209 0.0047 0.0000 16. (1.97249) BD ( 1) C 7 - C 8 ( 50.59%) 0.7112* C 7 s( 33.20%)p 2.01( 66.71%)d 0.00( 0.09%) -0.0001 0.5762 0.0031 -0.0001 0.0011 -0.7870 -0.0037 0.0102 -0.0022 0.2179 -0.0093 -0.0008 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0073 -0.0000 0.0000 0.0000 -0.0000 0.0149 0.0114 -0.0203 -0.0012 ( 49.41%) 0.7029* C 8 s( 38.15%)p 1.62( 61.80%)d 0.00( 0.05%) 0.0000 0.6176 0.0071 -0.0004 -0.0006 0.7717 0.0062 -0.0087 -0.0019 -0.1491 -0.0122 0.0043 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0053 0.0000 0.0000 0.0000 0.0000 0.0127 -0.0093 -0.0135 -0.0030 17. (1.61398) BD ( 2) C 7 - C 8 ( 57.92%) 0.7611* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0151 0.0196 0.0021 0.0000 0.0000 -0.0085 -0.0044 0.0032 0.0012 0.0000 0.0000 0.0000 0.0000 ( 42.08%) 0.6487* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0037 0.0233 0.0055 0.0000 0.0000 0.0162 -0.0010 -0.0165 -0.0063 0.0000 0.0000 0.0000 0.0000 18. (1.98155) BD ( 1) C 7 - C 11 ( 52.61%) 0.7253* C 7 s( 31.05%)p 2.22( 68.88%)d 0.00( 0.07%) -0.0001 0.5572 0.0024 -0.0001 -0.0006 0.5741 -0.0117 -0.0031 -0.0016 0.5992 0.0041 -0.0041 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0128 0.0137 -0.0000 0.0000 0.0000 -0.0000 -0.0024 0.0000 -0.0194 0.0003 ( 47.39%) 0.6884* C 11 s( 38.75%)p 1.58( 61.17%)d 0.00( 0.08%) 0.0003 0.6225 0.0001 0.0042 0.0006 -0.5699 -0.0100 0.0096 0.0018 -0.5353 0.0081 0.0080 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0229 -0.0037 -0.0000 0.0000 -0.0000 -0.0000 0.0079 0.0054 -0.0132 -0.0020 19. (1.99296) BD ( 1) C 8 - O 9 ( 34.03%) 0.5833* C 8 s( 25.85%)p 2.86( 74.04%)d 0.00( 0.11%) 0.0001 -0.5079 0.0227 0.0010 0.0007 0.2484 -0.0292 -0.0018 -0.0051 -0.8222 0.0404 0.0137 0.0024 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0119 0.0216 0.0004 ( 65.97%) 0.8122* O 9 s( 33.85%)p 1.95( 65.85%)d 0.01( 0.29%) -0.0000 -0.5818 -0.0027 0.0059 -0.0000 -0.2283 0.0012 0.0012 0.0020 0.7786 -0.0109 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0366 0.0023 0.0000 0.0000 0.0000 0.0000 0.0269 0.0023 0.0293 0.0014 20. (1.98531) BD ( 1) O 9 - H 10 ( 77.36%) 0.8795* O 9 s( 23.79%)p 3.19( 75.81%)d 0.02( 0.39%) -0.0002 0.4878 -0.0002 0.0006 -0.0004 0.6677 -0.0017 -0.0110 -0.0022 0.5582 -0.0254 0.0022 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0302 0.0025 0.0000 0.0000 0.0000 0.0000 0.0445 -0.0009 -0.0320 0.0014 ( 22.64%) 0.4758* H 10 s( 99.92%)p 0.00( 0.08%) 0.9995 0.0166 -0.0006 -0.0271 -0.0090 0.0000 21. (1.98800) BD ( 1) C 11 - H 12 ( 57.87%) 0.7607* C 11 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) -0.0002 0.5485 0.0398 -0.0023 0.0008 0.8046 0.0175 -0.0093 0.0055 -0.2196 -0.0245 0.0059 0.0046 -0.0000 -0.0000 -0.0000 0.0000 -0.0167 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0215 0.0014 -0.0111 -0.0050 ( 42.13%) 0.6491* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0086 0.0010 -0.0186 0.0038 0.0000 22. (1.99546) BD ( 1) C 11 - O 13 ( 34.57%) 0.5880* C 11 s( 31.28%)p 2.19( 68.59%)d 0.00( 0.13%) -0.0000 0.5549 -0.0699 -0.0024 -0.0024 -0.1556 -0.0153 0.0069 -0.0010 0.8097 -0.0762 -0.0050 0.0016 0.0000 0.0000 0.0000 -0.0000 -0.0131 0.0035 -0.0000 0.0000 -0.0000 -0.0000 -0.0243 0.0100 -0.0198 0.0007 ( 65.43%) 0.8089* O 13 s( 40.29%)p 1.47( 59.25%)d 0.01( 0.46%) -0.0000 0.6342 -0.0253 0.0004 -0.0002 0.1604 -0.0119 0.0022 -0.0001 -0.7526 0.0141 -0.0025 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0554 -0.0024 -0.0341 -0.0012 23. (1.98088) BD ( 2) C 11 - O 13 ( 30.21%) 0.5497* C 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0228 0.0264 -0.0089 0.0000 0.0000 -0.0103 0.0011 0.0329 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 69.79%) 0.8354* O 13 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0131 0.0052 -0.0040 0.0000 0.0000 0.0039 0.0009 -0.0551 -0.0010 0.0000 0.0000 0.0000 0.0000 24. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 25. (1.99970) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 26. (1.99874) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99917) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 29. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 30. (1.99893) CR ( 1) C 7 s(100.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 31. (1.99875) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99973) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 33. (1.99932) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 34. (1.99975) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 35. (1.96287) LP ( 1) O 2 s( 38.20%)p 1.61( 61.67%)d 0.00( 0.14%) -0.0001 0.6178 0.0165 -0.0003 0.0001 -0.1934 -0.0049 -0.0060 -0.0015 0.7610 0.0056 0.0047 0.0025 0.0000 0.0000 0.0000 0.0000 0.0163 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0306 -0.0030 0.0125 0.0005 36. (1.83833) LP ( 2) O 2 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0091 0.0058 -0.0009 0.0000 0.0000 0.0104 0.0010 -0.0380 0.0021 0.0000 0.0000 0.0000 0.0000 37. (1.97625) LP ( 1) O 9 s( 42.29%)p 1.36( 57.57%)d 0.00( 0.14%) -0.0001 0.6503 -0.0016 0.0034 0.0002 -0.7059 0.0024 0.0075 -0.0035 0.2779 0.0044 0.0057 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0244 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 0.0013 0.0161 -0.0001 38. (1.80880) LP ( 2) O 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0210 0.0100 -0.0005 0.0000 0.0000 0.0411 -0.0018 -0.0228 0.0001 0.0000 0.0000 0.0000 0.0000 39. (1.97820) LP ( 1) O 13 s( 57.66%)p 0.73( 42.25%)d 0.00( 0.09%) -0.0002 0.7592 0.0133 -0.0022 0.0001 0.0520 0.0060 0.0032 -0.0013 0.6478 -0.0039 0.0013 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0010 0.0000 0.0000 0.0000 0.0000 0.0253 0.0000 0.0150 0.0005 40. (1.86849) LP ( 2) O 13 s( 2.09%)p46.81( 97.69%)d 0.11( 0.23%) 0.0002 0.1440 0.0031 0.0110 -0.0000 -0.9842 -0.0163 0.0069 0.0003 -0.0892 -0.0032 0.0009 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0471 -0.0027 -0.0000 -0.0000 -0.0000 -0.0000 -0.0015 -0.0012 -0.0057 0.0012 41. (0.00268) RY*( 1) C 1 s( 22.64%)p 2.25( 51.02%)d 1.16( 26.33%) -0.0000 0.0086 0.4753 0.0141 -0.0153 0.0202 0.6180 0.1241 -0.0518 0.0542 0.2147 -0.2393 -0.0596 0.0000 0.0000 0.0000 0.0000 -0.0299 0.0525 0.0000 0.0000 -0.0000 -0.0000 -0.4686 0.1790 0.0621 0.0646 42. (0.00193) RY*( 2) C 1 s( 0.00%)p 1.00( 27.27%)d 2.67( 72.73%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0186 -0.1869 -0.4863 -0.0303 0.0000 -0.0000 0.5923 -0.3106 0.5290 0.0121 0.0000 -0.0000 -0.0000 -0.0000 43. (0.00155) RY*( 3) C 1 s( 1.88%)p47.68( 89.85%)d 4.39( 8.27%) -0.0000 0.0216 0.1331 0.0045 -0.0256 0.0445 -0.2308 -0.0315 -0.1004 0.0173 0.9058 -0.1052 -0.0167 -0.0000 -0.0000 -0.0000 -0.0000 -0.0226 -0.0303 -0.0000 -0.0000 0.0000 0.0000 0.2615 -0.1096 -0.0005 -0.0291 44. (0.00038) RY*( 4) C 1 s( 6.87%)p 8.21( 56.46%)d 5.33( 36.66%) -0.0000 -0.0036 0.2229 -0.1375 0.0123 0.0038 0.5031 -0.4267 -0.0426 0.0127 -0.0438 0.3531 0.0290 0.0000 0.0000 0.0000 0.0000 0.1310 -0.1698 0.0000 0.0000 -0.0000 -0.0000 0.5155 -0.0306 0.0794 -0.2183 45. (0.00030) RY*( 5) C 1 s( 0.00%)p 1.00( 88.24%)d 0.13( 11.76%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0005 -0.7610 0.4387 -0.3329 -0.0000 0.0000 0.1428 -0.2438 -0.1888 0.0464 -0.0000 0.0000 0.0000 0.0000 46. (0.00013) RY*( 6) C 1 s( 11.06%)p 3.06( 33.78%)d 4.99( 55.17%) 0.0000 0.0002 0.3112 -0.1160 -0.0172 -0.0131 -0.4020 -0.2886 0.0369 -0.0032 -0.0601 -0.0017 -0.2961 -0.0000 -0.0000 -0.0000 -0.0000 0.5354 -0.2106 -0.0000 -0.0000 0.0000 0.0000 -0.3308 0.0327 0.2480 -0.2205 47. (0.00003) RY*( 7) C 1 s( 7.27%)p 9.03( 65.66%)d 3.72( 27.07%) 48. (0.00003) RY*( 8) C 1 s( 74.02%)p 0.10( 7.50%)d 0.25( 18.48%) 49. (0.00000) RY*( 9) C 1 s( 20.18%)p 3.95( 79.71%)d 0.01( 0.11%) 50. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 49.41%)d 1.02( 50.59%) 51. (0.00000) RY*(11) C 1 s( 0.63%)p99.99( 96.38%)d 4.74( 2.99%) 52. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 53. (0.00000) RY*(13) C 1 s( 24.64%)p 1.08( 26.72%)d 1.97( 48.64%) 54. (0.00000) RY*(14) C 1 s( 8.59%)p 0.21( 1.83%)d10.43( 89.58%) 55. (0.00000) RY*(15) C 1 s( 95.53%)p 0.04( 4.07%)d 0.00( 0.40%) 56. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 9.06%)d10.04( 90.94%) 57. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 26.72%)d 2.74( 73.28%) 58. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 59. (0.00001) RY*(19) C 1 s( 10.93%)p 6.66( 72.79%)d 1.49( 16.28%) 60. (0.00000) RY*(20) C 1 s( 6.48%)p 1.43( 9.27%)d13.01( 84.25%) 61. (0.00000) RY*(21) C 1 s( 6.03%)p 0.43( 2.61%)d15.16( 91.37%) 62. (0.00000) RY*(22) C 1 s( 3.10%)p 0.89( 2.75%)d30.34( 94.15%) 63. (0.00405) RY*( 1) O 2 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.9759 -0.1775 0.0203 0.0000 0.0000 -0.0747 0.0043 0.0866 0.0507 0.0000 0.0000 0.0000 0.0000 64. (0.00396) RY*( 2) O 2 s( 15.40%)p 5.33( 82.15%)d 0.16( 2.44%) -0.0000 0.0057 0.3897 -0.0462 -0.0027 -0.0061 -0.0299 0.0755 -0.0588 -0.0184 0.8907 0.1332 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0439 0.0000 0.0000 0.0000 0.0000 -0.0884 -0.1003 0.0461 0.0111 65. (0.00126) RY*( 3) O 2 s( 0.87%)p96.99( 84.20%)d17.21( 14.94%) 0.0000 -0.0136 0.0874 -0.0256 -0.0140 -0.0021 0.5659 -0.3899 -0.0767 0.0112 -0.0518 0.6007 -0.0097 0.0000 0.0000 0.0000 0.0000 -0.2161 0.0466 0.0000 0.0000 0.0000 0.0000 0.1023 0.1489 -0.2592 0.0260 66. (0.00088) RY*( 4) O 2 s( 25.44%)p 2.70( 68.75%)d 0.23( 5.81%) 0.0000 0.0069 0.4990 0.0732 0.0013 0.0137 0.1773 0.6965 -0.0756 -0.0006 -0.3209 0.2423 0.0588 0.0000 0.0000 0.0000 0.0000 0.0155 0.1385 0.0000 0.0000 0.0000 0.0000 -0.1697 0.0107 0.0938 -0.0307 67. (0.00030) RY*( 5) O 2 s( 0.39%)p99.99( 76.36%)d60.25( 23.25%) -0.0000 -0.0136 0.0528 0.0231 -0.0187 -0.0121 -0.6777 -0.0190 -0.1081 -0.0142 -0.0892 0.5314 -0.0413 -0.0000 -0.0000 -0.0000 -0.0000 0.1551 0.1439 -0.0000 -0.0000 -0.0000 -0.0000 0.3362 -0.1665 -0.2150 0.0280 68. (0.00022) RY*( 6) O 2 s( 0.00%)p 1.00( 83.10%)d 0.20( 16.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.1515 0.8964 -0.0663 0.0000 0.0000 0.1694 0.1900 0.3174 -0.0593 0.0000 0.0000 0.0000 0.0000 69. (0.00016) RY*( 7) O 2 s( 28.35%)p 0.97( 27.58%)d 1.55( 44.07%) -0.0000 0.0066 0.5257 0.0840 -0.0008 -0.0462 -0.2612 -0.2647 0.0484 -0.0153 -0.1723 -0.3199 0.0293 -0.0000 -0.0000 -0.0000 -0.0000 -0.6369 0.1181 -0.0000 -0.0000 -0.0000 -0.0000 0.0533 0.0709 -0.1081 0.0385 70. (0.00012) RY*( 8) O 2 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0368 -0.0410 0.0113 0.0000 0.0000 0.2823 0.7852 -0.4661 0.2880 0.0000 0.0000 0.0000 0.0000 71. (0.00009) RY*( 9) O 2 s( 14.60%)p 2.22( 32.44%)d 3.63( 52.96%) 72. (0.00005) RY*(10) O 2 s( 22.29%)p 1.53( 34.19%)d 1.95( 43.52%) 73. (0.00005) RY*(11) O 2 s( 1.30%)p31.49( 40.83%)d44.63( 57.87%) 74. (0.00003) RY*(12) O 2 s( 46.19%)p 0.51( 23.46%)d 0.66( 30.35%) 75. (0.00001) RY*(13) O 2 s( 4.13%)p22.86( 94.32%)d 0.38( 1.55%) 76. (0.00001) RY*(14) O 2 s( 3.45%)p 1.10( 3.80%)d26.91( 92.75%) 77. (0.00002) RY*(15) O 2 s( 0.00%)p 1.00( 18.08%)d 4.53( 81.92%) 78. (0.00000) RY*(16) O 2 s( 99.80%)p 0.00( 0.10%)d 0.00( 0.10%) 79. (0.00000) RY*(17) O 2 s( 0.00%)p 1.00( 98.15%)d 0.02( 1.85%) 80. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.91%)d99.99( 99.09%) 81. (0.00001) RY*(19) O 2 s( 33.52%)p 0.86( 28.68%)d 1.13( 37.80%) 82. (0.00000) RY*(20) O 2 s( 3.41%)p 0.91( 3.10%)d27.44( 93.49%) 83. (0.00000) RY*(21) O 2 s( 0.00%)p 1.00( 1.13%)d87.88( 98.87%) 84. (0.00000) RY*(22) O 2 s( 0.89%)p 0.65( 0.57%)d99.99( 98.54%) 85. (0.00677) RY*( 1) C 3 s( 0.30%)p99.99( 97.08%)d 8.86( 2.62%) 0.0000 0.0371 0.0001 0.0368 -0.0151 -0.0177 -0.5525 0.0002 0.0385 0.0238 0.8087 -0.0237 -0.0935 0.0000 0.0000 0.0000 0.0000 -0.0886 -0.0327 0.0000 -0.0000 -0.0000 -0.0000 -0.0512 0.1116 0.0224 -0.0410 86. (0.00366) RY*( 2) C 3 s( 0.33%)p99.99( 89.23%)d32.12( 10.44%) 0.0000 0.0216 0.0376 -0.0361 0.0081 0.0104 -0.7545 0.0280 -0.0749 0.0079 -0.5517 0.1017 -0.0418 0.0000 0.0000 0.0000 0.0000 -0.1656 -0.2315 0.0000 -0.0000 -0.0000 -0.0000 -0.0772 0.0817 -0.0923 0.0473 87. (0.00173) RY*( 3) C 3 s( 0.00%)p 1.00( 7.86%)d11.72( 92.14%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0254 -0.0198 0.2786 0.0000 -0.0000 -0.0000 0.9189 -0.0055 -0.2492 -0.1216 -0.0000 0.0000 0.0000 -0.0000 88. (0.00139) RY*( 4) C 3 s( 33.41%)p 0.03( 1.05%)d 1.96( 65.54%) 0.0000 0.0139 0.5734 0.0711 0.0079 -0.0158 0.0251 -0.0671 0.0643 0.0085 -0.0292 0.0018 0.0074 0.0000 0.0000 0.0000 0.0000 -0.1735 -0.0859 0.0000 -0.0000 -0.0000 -0.0000 -0.3750 -0.2903 0.4825 -0.4003 89. (0.00081) RY*( 5) C 3 s( 0.00%)p 1.00( 79.76%)d 0.25( 20.24%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0113 0.8658 0.1602 0.1491 -0.0000 -0.0000 0.0885 -0.1909 0.3656 0.1567 -0.0000 0.0000 0.0000 -0.0000 90. (0.00063) RY*( 6) C 3 s( 1.40%)p 2.70( 3.78%)d67.77( 94.82%) -0.0000 -0.0084 0.1152 0.0140 0.0210 -0.0047 0.1359 0.0974 -0.0978 -0.0072 -0.0083 -0.0082 0.0073 0.0000 0.0000 0.0000 0.0000 0.3505 -0.2198 -0.0000 0.0000 0.0000 0.0000 -0.4564 0.7515 0.0123 -0.0625 91. (0.00043) RY*( 7) C 3 s( 58.29%)p 0.19( 11.33%)d 0.52( 30.38%) -0.0000 -0.0013 0.7566 -0.0970 -0.0335 -0.0121 -0.0275 0.2856 -0.0951 -0.0002 0.0531 -0.0347 0.1332 0.0000 0.0000 0.0000 0.0000 0.0632 0.2219 0.0000 -0.0000 -0.0000 -0.0000 0.1998 0.0291 -0.3385 0.3085 92. (0.00038) RY*( 8) C 3 s( 1.63%)p18.03( 29.37%)d42.37( 69.01%) -0.0000 0.0051 -0.0743 0.1035 -0.0054 -0.0099 -0.0872 -0.1784 0.3649 0.0003 -0.0897 0.0364 0.3340 0.0000 0.0000 0.0000 0.0000 -0.2535 0.6848 0.0000 -0.0000 -0.0000 -0.0000 -0.3212 0.2192 -0.0684 0.0307 93. (0.00035) RY*( 9) C 3 s( 0.00%)p 1.00( 27.31%)d 2.66( 72.69%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0089 -0.3992 0.3053 -0.1430 0.0000 0.0000 0.1498 0.1304 0.7642 0.3218 0.0000 -0.0000 -0.0000 0.0000 94. (0.00022) RY*(10) C 3 s( 2.91%)p17.66( 51.37%)d15.71( 45.72%) -0.0000 0.0079 0.0253 0.1668 -0.0240 -0.0121 -0.2101 -0.1336 0.3567 -0.0081 -0.0279 -0.1671 0.5436 -0.0000 0.0000 0.0000 0.0000 0.6003 -0.1654 -0.0000 0.0000 0.0000 0.0000 0.2018 -0.1252 0.0887 -0.0722 95. (0.00011) RY*(11) C 3 s( 0.00%)p 1.00( 22.38%)d 3.47( 77.62%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0032 0.2037 0.4261 -0.0270 -0.0000 -0.0000 -0.1716 0.8374 -0.0985 -0.1889 -0.0000 0.0000 0.0000 -0.0000 96. (0.00011) RY*(12) C 3 s( 12.01%)p 3.66( 43.94%)d 3.67( 44.05%) -0.0000 0.0152 -0.1361 0.2534 0.1927 -0.0087 -0.1842 0.4770 -0.2039 -0.0066 -0.0980 -0.2223 -0.2778 0.0000 0.0000 0.0000 0.0000 0.3768 0.4617 0.0000 -0.0000 -0.0000 -0.0000 -0.0932 -0.1514 0.2223 -0.0658 97. (0.00007) RY*(13) C 3 s( 0.00%)p 1.00( 34.02%)d 1.94( 65.98%) 98. (0.00007) RY*(14) C 3 s( 10.82%)p 1.64( 17.76%)d 6.60( 71.42%) 99. (0.00005) RY*(15) C 3 s( 34.84%)p 0.88( 30.51%)d 0.99( 34.65%) 100. (0.00004) RY*(16) C 3 s( 20.94%)p 2.79( 58.52%)d 0.98( 20.54%) 101. (0.00001) RY*(17) C 3 s( 74.89%)p 0.27( 20.40%)d 0.06( 4.71%) 102. (0.00001) RY*(18) C 3 s( 15.50%)p 5.20( 80.57%)d 0.25( 3.92%) 103. (0.00001) RY*(19) C 3 s( 27.87%)p 2.11( 58.90%)d 0.47( 13.23%) 104. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 99.50%)d 0.01( 0.50%) 105. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 29.22%)d 2.42( 70.78%) 106. (0.00001) RY*(22) C 3 s( 5.12%)p 1.20( 6.17%)d17.31( 88.70%) 107. (0.00489) RY*( 1) C 4 s( 0.13%)p99.99( 87.58%)d92.56( 12.29%) -0.0000 -0.0175 0.0287 -0.0012 0.0141 -0.0151 0.6403 -0.0142 -0.0231 -0.0126 0.6537 -0.1851 0.0549 -0.0000 0.0000 0.0000 0.0000 0.1496 -0.3054 -0.0000 0.0000 -0.0000 -0.0000 0.0146 -0.0441 0.0666 -0.0254 108. (0.00168) RY*( 2) C 4 s( 0.46%)p99.99( 98.19%)d 2.94( 1.35%) -0.0000 -0.0070 0.0614 0.0243 -0.0134 -0.0180 -0.6899 0.0946 0.1490 0.0299 0.6558 -0.1007 -0.1826 -0.0000 -0.0000 -0.0000 -0.0000 0.0500 0.0145 -0.0000 0.0000 -0.0000 -0.0000 -0.0771 -0.0246 0.0611 -0.0229 109. (0.00145) RY*( 3) C 4 s( 0.00%)p 1.00( 89.69%)d 0.11( 10.31%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0273 0.9083 0.2457 0.1035 -0.0000 0.0000 -0.2694 -0.0927 0.1398 0.0494 0.0000 -0.0000 0.0000 0.0000 110. (0.00087) RY*( 4) C 4 s( 43.99%)p 0.12( 5.49%)d 1.15( 50.52%) 0.0000 0.0026 0.6619 -0.0062 0.0411 0.0148 0.1202 -0.1005 -0.1155 -0.0004 0.1264 -0.0235 0.0152 -0.0000 -0.0000 -0.0000 -0.0000 -0.6039 0.3479 -0.0000 0.0000 -0.0000 -0.0000 -0.0704 -0.0893 0.0619 -0.0530 111. (0.00049) RY*( 5) C 4 s( 13.67%)p 4.63( 63.30%)d 1.68( 23.03%) 0.0000 0.0009 0.3171 0.1886 -0.0235 0.0163 -0.0899 0.6490 -0.2392 -0.0002 -0.1757 -0.3235 0.1037 -0.0000 -0.0000 -0.0000 -0.0000 0.1194 -0.2420 -0.0000 0.0000 -0.0000 -0.0000 0.1886 -0.3345 -0.0992 0.0137 112. (0.00048) RY*( 6) C 4 s( 0.00%)p 1.00( 8.31%)d11.03( 91.69%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0118 -0.1681 -0.2169 0.0874 0.0000 -0.0000 -0.1173 -0.5156 0.7820 0.1603 0.0000 -0.0000 0.0000 0.0000 113. (0.00028) RY*( 7) C 4 s( 32.74%)p 0.22( 7.05%)d 1.84( 60.21%) 0.0000 0.0020 0.5648 -0.0084 -0.0910 0.0194 -0.0195 -0.1304 -0.0938 0.0050 -0.1082 0.1502 -0.0984 -0.0000 -0.0000 -0.0000 -0.0000 0.5265 -0.1482 -0.0000 0.0000 -0.0000 -0.0000 -0.4472 0.3036 -0.0630 0.0824 114. (0.00024) RY*( 8) C 4 s( 0.00%)p 1.00( 33.12%)d 2.02( 66.88%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0177 0.0240 0.5726 -0.0495 -0.0000 0.0000 0.7062 -0.1215 0.2564 -0.2994 0.0000 -0.0000 0.0000 0.0000 115. (0.00018) RY*( 9) C 4 s( 28.71%)p 1.95( 56.05%)d 0.53( 15.24%) -0.0000 -0.0140 -0.0389 0.5342 0.0063 -0.0015 -0.1146 -0.5485 -0.0581 -0.0040 -0.0167 -0.3526 0.3443 -0.0000 -0.0000 -0.0000 -0.0000 0.1220 0.0739 -0.0000 0.0000 -0.0000 -0.0000 -0.1070 -0.2834 -0.1864 0.0745 116. (0.00010) RY*(10) C 4 s( 8.17%)p 1.04( 8.48%)d10.21( 83.35%) -0.0000 -0.0273 -0.1686 0.1735 -0.1496 -0.0131 0.0129 0.1339 -0.2024 -0.0155 0.1132 0.0312 -0.1074 -0.0000 -0.0000 -0.0000 -0.0000 -0.3799 -0.1889 -0.0000 0.0000 -0.0000 -0.0000 -0.2071 0.3195 -0.6741 0.2326 117. (0.00007) RY*(11) C 4 s( 13.62%)p 2.49( 33.92%)d 3.85( 52.46%) 118. (0.00005) RY*(12) C 4 s( 6.95%)p11.13( 77.35%)d 2.26( 15.70%) 119. (0.00001) RY*(13) C 4 s( 8.28%)p 7.13( 59.01%)d 3.95( 32.72%) 120. (0.00002) RY*(14) C 4 s( 4.32%)p 5.06( 21.87%)d17.08( 73.80%) 121. (0.00001) RY*(15) C 4 s( 6.77%)p 8.89( 60.19%)d 4.88( 33.04%) 122. (0.00001) RY*(16) C 4 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 123. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 65.80%)d 0.52( 34.20%) 124. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 4.36%)d21.92( 95.64%) 125. (0.00001) RY*(19) C 4 s( 46.60%)p 0.15( 7.06%)d 0.99( 46.33%) 126. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 98.71%)d 0.01( 1.29%) 127. (0.00000) RY*(21) C 4 s( 85.44%)p 0.11( 9.57%)d 0.06( 4.99%) 128. (0.00000) RY*(22) C 4 s( 0.29%)p17.13( 5.03%)d99.99( 94.67%) 129. (0.00629) RY*( 1) C 5 s( 0.17%)p99.99( 89.80%)d58.75( 10.03%) -0.0000 0.0210 0.0224 0.0275 -0.0028 -0.0130 0.2025 0.0270 0.0092 0.0318 -0.9226 -0.0566 -0.0243 0.0000 0.0000 -0.0000 0.0000 0.0409 -0.1427 0.0000 0.0000 0.0000 0.0000 0.1077 -0.2528 -0.0478 0.0219 130. (0.00236) RY*( 2) C 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0000 -0.0016 0.0011 0.0039 -0.0031 -0.0482 -0.9444 -0.1459 0.1781 -0.0131 -0.2142 -0.0423 0.0402 -0.0000 -0.0000 0.0000 -0.0000 -0.0448 0.0188 -0.0000 -0.0000 -0.0000 -0.0000 0.0233 0.0114 0.0160 -0.0081 131. (0.00115) RY*( 3) C 5 s( 0.00%)p 1.00( 79.39%)d 0.26( 20.61%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 0.8735 -0.0993 0.1443 0.0000 -0.0000 0.2006 0.0171 -0.3791 0.1477 -0.0000 0.0000 -0.0000 0.0000 132. (0.00057) RY*( 4) C 5 s( 36.65%)p 0.63( 22.99%)d 1.10( 40.36%) -0.0000 0.0014 0.5988 -0.0888 -0.0065 -0.0005 -0.0185 -0.3918 -0.1872 0.0142 0.0488 0.0198 -0.1949 0.0000 0.0000 -0.0000 0.0000 0.3815 -0.4711 0.0000 0.0000 0.0000 0.0000 0.0708 0.1754 -0.0060 -0.0182 133. (0.00047) RY*( 5) C 5 s( 35.60%)p 0.65( 23.10%)d 1.16( 41.30%) -0.0000 0.0033 0.5921 -0.0629 -0.0378 -0.0047 -0.0138 0.3128 0.2705 0.0115 0.0987 0.2155 -0.0595 -0.0000 -0.0000 0.0000 -0.0000 -0.0764 0.3183 -0.0000 -0.0000 -0.0000 -0.0000 0.4301 -0.3428 0.0430 -0.0378 134. (0.00038) RY*( 6) C 5 s( 0.00%)p 1.00( 3.33%)d28.99( 96.67%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0055 -0.1718 -0.0578 -0.0213 -0.0000 0.0000 0.6275 0.7051 0.0779 0.2637 -0.0000 0.0000 -0.0000 0.0000 135. (0.00028) RY*( 7) C 5 s( 31.48%)p 0.18( 5.58%)d 2.00( 62.94%) -0.0000 -0.0072 0.4117 0.3808 -0.0156 -0.0051 0.0389 0.0253 -0.0075 0.0148 -0.1844 0.0907 -0.1055 -0.0000 -0.0000 0.0000 -0.0000 -0.2935 0.3067 -0.0000 -0.0000 -0.0000 -0.0000 -0.4582 0.4142 -0.2276 0.1261 136. (0.00012) RY*( 8) C 5 s( 6.50%)p 1.57( 10.19%)d12.82( 83.31%) 0.0000 -0.0334 -0.1705 0.1861 0.0140 0.0086 -0.0189 -0.1354 0.0042 -0.0259 0.0732 0.2595 0.0988 0.0000 -0.0000 0.0000 -0.0000 0.1922 0.0230 0.0000 0.0000 0.0000 0.0000 0.3159 -0.0399 -0.7752 0.3054 137. (0.00007) RY*( 9) C 5 s( 48.74%)p 0.16( 8.04%)d 0.89( 43.22%) 138. (0.00004) RY*(10) C 5 s( 11.49%)p 6.92( 79.55%)d 0.78( 8.97%) 139. (0.00004) RY*(11) C 5 s( 1.05%)p21.54( 22.53%)d73.08( 76.43%) 140. (0.00003) RY*(12) C 5 s( 5.11%)p14.44( 73.81%)d 4.12( 21.08%) 141. (0.00003) RY*(13) C 5 s( 2.00%)p28.21( 56.29%)d20.90( 41.71%) 142. (0.00003) RY*(14) C 5 s( 0.00%)p 1.00( 13.79%)d 6.25( 86.21%) 143. (0.00000) RY*(15) C 5 s( 0.00%)p 1.00( 98.66%)d 0.01( 1.34%) 144. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 145. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 4.87%)d19.54( 95.13%) 146. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 147. (0.00000) RY*(19) C 5 s( 80.99%)p 0.20( 16.03%)d 0.04( 2.98%) 148. (0.00001) RY*(20) C 5 s( 27.53%)p 0.46( 12.59%)d 2.18( 59.88%) 149. (0.00000) RY*(21) C 5 s( 11.11%)p 7.06( 78.38%)d 0.95( 10.51%) 150. (0.00000) RY*(22) C 5 s( 1.68%)p 0.97( 1.62%)d57.47( 96.69%) 151. (0.00626) RY*( 1) C 6 s( 0.10%)p99.99( 91.91%)d81.78( 7.99%) 0.0000 -0.0158 0.0070 0.0190 0.0179 0.0250 -0.9524 -0.0500 0.0034 -0.0157 -0.0665 0.0592 0.0270 0.0000 0.0000 -0.0000 0.0000 -0.0202 0.1085 -0.0000 -0.0000 -0.0000 -0.0000 0.0616 -0.2527 0.0079 0.0029 152. (0.00250) RY*( 2) C 6 s( 1.20%)p79.36( 95.37%)d 2.85( 3.43%) -0.0000 -0.0139 0.1079 -0.0019 0.0134 0.0054 -0.0211 0.0187 -0.0292 0.0348 0.9441 0.2358 -0.0623 0.0000 0.0000 -0.0000 0.0000 -0.0125 -0.0707 -0.0000 -0.0000 -0.0000 -0.0000 0.0698 -0.1318 0.0742 -0.0371 153. (0.00112) RY*( 3) C 6 s( 0.00%)p 1.00( 77.80%)d 0.29( 22.20%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0112 0.8595 -0.1625 0.1130 0.0000 0.0000 0.4382 -0.1189 0.1004 0.0760 -0.0000 -0.0000 0.0000 0.0000 154. (0.00077) RY*( 4) C 6 s( 62.41%)p 0.23( 14.05%)d 0.38( 23.53%) -0.0000 0.0052 0.7898 -0.0052 0.0159 -0.0213 -0.0516 0.0644 0.1841 -0.0128 -0.1063 0.2218 0.1968 0.0000 0.0000 -0.0000 0.0000 0.1773 -0.2609 -0.0000 -0.0000 -0.0000 -0.0000 -0.3560 0.0926 -0.0157 -0.0158 155. (0.00054) RY*( 5) C 6 s( 2.09%)p17.45( 36.44%)d29.45( 61.48%) -0.0000 0.0035 0.0106 0.1414 0.0273 -0.0083 0.1969 0.0971 0.0200 -0.0100 -0.2036 0.3843 0.3555 0.0000 0.0000 -0.0000 0.0000 0.0403 -0.1948 -0.0000 -0.0000 -0.0000 -0.0000 0.5474 -0.5195 0.0529 -0.0534 156. (0.00050) RY*( 6) C 6 s( 0.00%)p 1.00( 3.39%)d28.52( 96.61%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0072 -0.1448 -0.1020 0.0494 -0.0000 -0.0000 0.0120 0.1893 0.8583 0.4398 0.0000 0.0000 -0.0000 -0.0000 157. (0.00020) RY*( 7) C 6 s( 11.52%)p 2.40( 27.60%)d 5.29( 60.88%) -0.0000 0.0070 0.3007 0.1556 -0.0213 -0.0178 0.0819 0.0549 0.1092 -0.0192 -0.1239 0.1796 -0.4539 0.0000 0.0000 -0.0000 0.0000 -0.7274 0.2315 -0.0000 -0.0000 -0.0000 -0.0000 0.0591 -0.1005 0.0898 -0.0668 158. (0.00017) RY*( 8) C 6 s( 14.35%)p 1.18( 16.99%)d 4.78( 68.66%) 0.0000 -0.0315 -0.1299 0.3346 -0.1171 0.0155 0.0419 -0.2492 0.1077 -0.0075 0.0379 0.3016 0.0420 0.0000 0.0000 -0.0000 0.0000 -0.0347 0.0955 -0.0000 -0.0000 -0.0000 -0.0000 -0.1774 -0.0426 -0.7207 0.3515 159. (0.00015) RY*( 9) C 6 s( 0.00%)p 1.00( 24.70%)d 3.05( 75.30%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0111 -0.4067 -0.2049 -0.1986 -0.0000 -0.0000 0.6534 -0.3706 -0.2052 0.3829 0.0000 0.0000 -0.0000 -0.0000 160. (0.00010) RY*(10) C 6 s( 18.66%)p 2.40( 44.83%)d 1.96( 36.52%) 161. (0.00007) RY*(11) C 6 s( 4.10%)p17.58( 72.00%)d 5.83( 23.90%) 162. (0.00004) RY*(12) C 6 s( 38.81%)p 0.66( 25.65%)d 0.92( 35.54%) 163. (0.00004) RY*(13) C 6 s( 24.01%)p 1.16( 27.87%)d 2.00( 48.13%) 164. (0.00002) RY*(14) C 6 s( 0.00%)p 1.00( 16.55%)d 5.04( 83.45%) 165. (0.00002) RY*(15) C 6 s( 13.32%)p 6.42( 85.50%)d 0.09( 1.18%) 166. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 2.15%)d45.43( 97.85%) 167. (0.00001) RY*(17) C 6 s( 9.28%)p 2.47( 22.90%)d 7.31( 67.82%) 168. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 97.22%)d 0.03( 2.78%) 169. (0.00000) RY*(19) C 6 s( 84.85%)p 0.13( 10.71%)d 0.05( 4.44%) 170. (0.00001) RY*(20) C 6 s( 14.74%)p 1.69( 24.93%)d 4.09( 60.33%) 171. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 78.22%)d 0.28( 21.78%) 172. (0.00000) RY*(22) C 6 s( 0.69%)p 4.89( 3.39%)d99.99( 95.92%) 173. (0.00616) RY*( 1) C 7 s( 0.10%)p99.99( 90.91%)d91.26( 8.99%) 0.0000 -0.0016 0.0313 0.0003 0.0015 0.0101 -0.0823 0.0334 -0.0421 0.0007 -0.9478 0.0117 0.0284 0.0000 -0.0000 -0.0000 -0.0000 0.1542 -0.1933 0.0000 0.0000 0.0000 -0.0000 0.0992 -0.1146 0.0699 -0.0299 174. (0.00412) RY*( 2) C 7 s( 0.35%)p99.99( 88.94%)d30.26( 10.70%) -0.0000 -0.0124 0.0576 0.0048 -0.0064 -0.0052 -0.9316 0.0882 -0.0179 0.0039 0.0950 -0.0655 -0.0052 -0.0000 0.0000 -0.0000 0.0000 0.0377 -0.1551 -0.0000 -0.0000 -0.0000 0.0000 -0.1409 0.2058 0.1313 -0.0460 175. (0.00115) RY*( 3) C 7 s( 0.00%)p 1.00( 76.38%)d 0.31( 23.62%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0205 0.8499 0.1604 0.1235 -0.0000 -0.0000 -0.2707 -0.2418 0.1645 0.2782 0.0000 -0.0000 0.0000 -0.0000 176. (0.00100) RY*( 4) C 7 s( 60.12%)p 0.07( 4.24%)d 0.59( 35.64%) 0.0000 0.0053 0.7742 0.0401 0.0136 0.0087 -0.0282 -0.0583 -0.0163 -0.0077 -0.0734 -0.0879 0.1573 0.0000 0.0000 0.0000 0.0000 -0.4929 0.2544 -0.0000 0.0000 0.0000 -0.0000 0.1782 0.0063 0.1152 -0.0598 177. (0.00060) RY*( 5) C 7 s( 24.40%)p 0.34( 8.23%)d 2.76( 67.37%) -0.0000 0.0025 0.4854 -0.0739 -0.0545 0.0003 0.0896 0.0118 -0.1390 -0.0125 0.2056 -0.0593 -0.0942 0.0000 0.0000 0.0000 0.0000 0.6924 -0.2595 -0.0000 -0.0000 -0.0000 0.0000 0.3483 0.0569 0.0106 0.0480 178. (0.00042) RY*( 6) C 7 s( 0.00%)p 1.00( 13.43%)d 6.45( 86.57%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0044 -0.2384 0.2720 -0.0585 -0.0000 -0.0000 0.0459 -0.0531 0.9266 0.0477 0.0000 -0.0000 0.0000 -0.0000 179. (0.00039) RY*( 7) C 7 s( 3.53%)p10.34( 36.51%)d16.98( 59.96%) 0.0000 -0.0023 0.1404 0.1245 0.0102 0.0061 0.2258 0.1477 -0.4579 -0.0018 -0.0673 -0.0680 0.2710 0.0000 -0.0000 -0.0000 -0.0000 -0.0218 -0.2292 0.0000 0.0000 0.0000 -0.0000 -0.5189 0.4930 -0.1822 0.0333 180. (0.00036) RY*( 8) C 7 s( 0.00%)p 1.00( 13.90%)d 6.19( 86.10%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0015 0.3727 0.0086 0.0058 0.0000 0.0000 0.8369 -0.0230 0.0713 -0.3937 0.0000 0.0000 0.0000 -0.0000 181. (0.00016) RY*( 9) C 7 s( 8.87%)p 2.53( 22.42%)d 7.74( 68.70%) -0.0000 -0.0176 0.2268 -0.1919 0.0120 -0.0139 -0.1249 0.1237 0.3178 -0.0010 -0.0545 0.1381 0.2648 -0.0000 -0.0000 -0.0000 -0.0000 0.2750 0.3207 -0.0000 -0.0000 -0.0000 0.0000 -0.3593 -0.2535 -0.4991 0.2570 182. (0.00011) RY*(10) C 7 s( 0.00%)p 1.00( 2.13%)d45.86( 97.87%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0027 0.1372 -0.0052 -0.0499 0.0000 0.0000 0.1887 0.8373 0.0471 0.4897 0.0000 0.0000 0.0000 -0.0000 183. (0.00010) RY*(11) C 7 s( 37.09%)p 1.34( 49.54%)d 0.36( 13.38%) -0.0000 0.0002 -0.1115 0.5981 -0.0263 0.0024 0.0261 0.1171 0.3801 -0.0102 -0.0299 -0.5004 0.2918 0.0000 0.0000 0.0000 0.0000 0.1767 0.1653 -0.0000 -0.0000 -0.0000 0.0000 0.1727 0.2081 -0.0370 -0.0263 184. (0.00008) RY*(12) C 7 s( 3.05%)p 5.46( 16.67%)d26.30( 80.27%) 185. (0.00007) RY*(13) C 7 s( 1.55%)p11.23( 17.35%)d52.48( 81.11%) 186. (0.00005) RY*(14) C 7 s( 11.01%)p 5.11( 56.30%)d 2.97( 32.69%) 187. (0.00003) RY*(15) C 7 s( 0.00%)p 1.00( 13.62%)d 6.34( 86.38%) 188. (0.00003) RY*(16) C 7 s( 3.89%)p20.56( 79.88%)d 4.18( 16.23%) 189. (0.00002) RY*(17) C 7 s( 1.27%)p68.21( 86.39%)d 9.75( 12.35%) 190. (0.00001) RY*(18) C 7 s( 0.00%)p 1.00( 81.71%)d 0.22( 18.29%) 191. (0.00001) RY*(19) C 7 s( 88.29%)p 0.07( 6.33%)d 0.06( 5.39%) 192. (0.00002) RY*(20) C 7 s( 40.03%)p 0.68( 27.20%)d 0.82( 32.78%) 193. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 194. (0.00000) RY*(22) C 7 s( 16.60%)p 0.55( 9.18%)d 4.47( 74.22%) 195. (0.00799) RY*( 1) C 8 s( 1.92%)p49.97( 96.08%)d 1.04( 2.00%) -0.0000 0.0479 0.1293 0.0021 -0.0143 -0.0182 -0.6871 0.0387 0.0292 0.0236 0.6936 0.0260 -0.0613 -0.0000 -0.0000 -0.0000 -0.0000 -0.0832 -0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0042 0.1017 -0.0462 -0.0220 196. (0.00333) RY*( 2) C 8 s( 0.22%)p99.99( 93.01%)d30.34( 6.76%) 0.0000 -0.0141 -0.0134 0.0338 -0.0267 0.0118 -0.6835 0.1515 -0.0524 0.0093 -0.6591 0.0267 -0.0437 -0.0000 -0.0000 -0.0000 -0.0000 0.2196 -0.1380 -0.0000 -0.0000 -0.0000 -0.0000 0.0046 -0.0067 0.0165 -0.0080 197. (0.00175) RY*( 3) C 8 s( 0.00%)p 1.00( 15.97%)d 5.26( 84.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.3380 0.2113 0.0260 0.0000 0.0000 -0.2238 0.1228 0.8801 -0.0220 0.0000 0.0000 0.0000 0.0000 198. (0.00144) RY*( 4) C 8 s( 21.53%)p 0.64( 13.73%)d 3.01( 64.73%) 0.0000 0.0110 0.4614 0.0481 0.0038 -0.0151 -0.0340 -0.1621 0.1140 0.0175 -0.0999 0.2281 -0.1854 0.0000 0.0000 0.0000 0.0000 -0.4388 -0.1574 0.0000 0.0000 0.0000 0.0000 0.1251 -0.4225 0.3606 0.3253 199. (0.00071) RY*( 5) C 8 s( 50.72%)p 0.40( 20.11%)d 0.57( 29.17%) 0.0000 0.0019 0.7094 -0.0593 -0.0234 0.0048 0.1637 0.2184 -0.3204 0.0187 0.0598 -0.0243 -0.1391 0.0000 0.0000 0.0000 0.0000 0.4912 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.1452 0.1531 0.0549 0.0529 200. (0.00060) RY*( 6) C 8 s( 7.76%)p 2.41( 18.69%)d 9.48( 73.55%) 0.0000 -0.0067 0.2656 0.0225 0.0804 -0.0064 -0.0775 -0.0849 0.2108 -0.0035 -0.1336 -0.2639 0.2042 0.0000 0.0000 0.0000 0.0000 -0.0628 0.6009 0.0000 0.0000 0.0000 0.0000 0.5272 0.2885 0.0419 0.0870 201. (0.00056) RY*( 7) C 8 s( 0.00%)p 1.00( 14.80%)d 5.76( 85.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.3499 0.1497 -0.0557 0.0000 0.0000 0.7740 -0.3204 0.3461 0.1745 0.0000 0.0000 0.0000 0.0000 202. (0.00039) RY*( 8) C 8 s( 14.81%)p 0.25( 3.66%)d 5.51( 81.53%) 0.0000 -0.0201 0.3373 -0.1829 -0.0211 -0.0062 -0.0167 0.0319 -0.0538 -0.0059 -0.1482 0.0978 0.0291 -0.0000 -0.0000 -0.0000 -0.0000 -0.3764 0.1537 -0.0000 -0.0000 -0.0000 -0.0000 -0.1167 -0.1938 -0.5634 -0.5305 203. (0.00037) RY*( 9) C 8 s( 0.59%)p36.98( 21.79%)d99.99( 77.63%) 0.0000 -0.0056 -0.0208 0.0717 0.0169 -0.0016 0.0879 0.0146 -0.3679 0.0089 -0.0265 0.2001 -0.1837 0.0000 0.0000 0.0000 0.0000 -0.2306 -0.4222 0.0000 0.0000 0.0000 0.0000 0.5573 0.4584 -0.1386 -0.0703 204. (0.00018) RY*(10) C 8 s( 0.00%)p 1.00( 73.30%)d 0.36( 26.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.8368 -0.0773 0.1632 0.0000 0.0000 0.3816 -0.1117 -0.1881 0.2711 0.0000 0.0000 0.0000 0.0000 205. (0.00010) RY*(11) C 8 s( 5.33%)p 9.29( 49.49%)d 8.49( 45.18%) 206. (0.00010) RY*(12) C 8 s( 0.00%)p 1.00( 2.56%)d38.13( 97.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 -0.1194 -0.0573 -0.0884 0.0000 0.0000 -0.3920 -0.3380 0.0305 0.8400 0.0000 0.0000 0.0000 0.0000 207. (0.00009) RY*(13) C 8 s( 5.02%)p13.67( 68.59%)d 5.26( 26.40%) 208. (0.00005) RY*(14) C 8 s( 41.86%)p 0.61( 25.57%)d 0.78( 32.58%) 209. (0.00004) RY*(15) C 8 s( 29.15%)p 1.84( 53.69%)d 0.59( 17.16%) 210. (0.00003) RY*(16) C 8 s( 0.00%)p 1.00( 68.63%)d 0.46( 31.37%) 211. (0.00002) RY*(17) C 8 s( 5.09%)p11.64( 59.25%)d 7.01( 35.66%) 212. (0.00002) RY*(18) C 8 s( 36.18%)p 1.38( 49.83%)d 0.39( 14.00%) 213. (0.00001) RY*(19) C 8 s( 0.00%)p 1.00( 25.38%)d 2.94( 74.62%) 214. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 99.42%)d 0.01( 0.58%) 215. (0.00001) RY*(21) C 8 s( 70.99%)p 0.35( 25.05%)d 0.06( 3.96%) 216. (0.00000) RY*(22) C 8 s( 9.13%)p 0.15( 1.40%)d 9.80( 89.47%) 217. (0.00302) RY*( 1) O 9 s( 0.00%)p 1.00( 97.25%)d 0.03( 2.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 0.9821 -0.0848 0.0244 0.0000 0.0000 -0.0182 -0.0323 0.1299 0.0961 0.0000 0.0000 0.0000 0.0000 218. (0.00195) RY*( 2) O 9 s( 6.35%)p14.31( 90.85%)d 0.44( 2.81%) 0.0000 -0.0018 0.2382 0.0821 -0.0015 0.0069 0.9201 -0.1740 -0.0179 0.0013 0.1710 0.0134 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0916 0.0897 0.0000 0.0000 0.0000 0.0000 -0.0887 -0.0595 -0.0116 -0.0082 219. (0.00050) RY*( 3) O 9 s( 44.66%)p 1.05( 46.90%)d 0.19( 8.44%) 0.0000 0.0024 0.6605 -0.1020 0.0056 0.0018 -0.1063 -0.1735 0.0383 0.0017 -0.4979 -0.4190 -0.0513 0.0000 0.0000 0.0000 0.0000 -0.0463 -0.0211 0.0000 0.0000 0.0000 0.0000 -0.2188 0.0578 0.1741 -0.0164 220. (0.00022) RY*( 4) O 9 s( 4.91%)p 8.75( 42.95%)d10.62( 52.15%) 0.0000 -0.0101 0.2053 -0.0806 -0.0183 0.0107 -0.2238 -0.3008 0.0433 0.0489 0.5295 0.0646 0.0065 -0.0000 -0.0000 -0.0000 -0.0000 -0.2309 -0.0775 -0.0000 -0.0000 -0.0000 -0.0000 -0.5527 0.0617 -0.3765 0.1050 221. (0.00018) RY*( 5) O 9 s( 32.04%)p 1.10( 35.19%)d 1.02( 32.77%) -0.0000 0.0005 0.5048 0.2560 0.0062 -0.0126 -0.1720 0.2242 0.2387 -0.0243 0.3693 -0.0204 -0.2785 0.0000 0.0000 0.0000 0.0000 0.3281 -0.0834 0.0000 0.0000 0.0000 0.0000 0.4383 -0.0049 -0.1413 0.0317 222. (0.00012) RY*( 6) O 9 s( 0.00%)p 1.00( 26.56%)d 2.77( 73.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0323 0.0229 0.5120 -0.0433 0.0000 0.0000 0.7955 -0.1404 0.2813 -0.0531 0.0000 0.0000 0.0000 0.0000 223. (0.00011) RY*( 7) O 9 s( 7.24%)p 7.15( 51.78%)d 5.66( 40.98%) -0.0000 -0.0137 0.1484 0.2236 -0.0147 0.0113 -0.0385 0.1071 -0.0334 -0.0192 -0.3106 0.5992 0.2184 0.0000 0.0000 0.0000 0.0000 0.4855 -0.1657 0.0000 0.0000 0.0000 0.0000 -0.3495 0.1252 -0.0934 0.0049 224. (0.00006) RY*( 8) O 9 s( 14.89%)p 1.75( 26.13%)d 3.96( 58.99%) 225. (0.00006) RY*( 9) O 9 s( 3.57%)p 9.24( 33.00%)d17.75( 63.42%) 226. (0.00002) RY*(10) O 9 s( 0.00%)p 1.00( 70.09%)d 0.43( 29.91%) 227. (0.00003) RY*(11) O 9 s( 22.67%)p 3.19( 72.34%)d 0.22( 5.00%) 228. (0.00001) RY*(12) O 9 s( 6.52%)p 8.28( 53.92%)d 6.07( 39.56%) 229. (0.00000) RY*(13) O 9 s( 99.76%)p 0.00( 0.21%)d 0.00( 0.03%) 230. (0.00001) RY*(14) O 9 s( 0.71%)p18.23( 12.98%)d99.99( 86.30%) 231. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 232. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 233. (0.00000) RY*(17) O 9 s( 0.00%)p 1.00( 1.89%)d51.89( 98.11%) 234. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 4.23%)d22.65( 95.77%) 235. (0.00001) RY*(19) O 9 s( 2.76%)p34.57( 95.33%)d 0.70( 1.92%) 236. (0.00000) RY*(20) O 9 s( 0.03%)p47.40( 1.37%)d99.99( 98.60%) 237. (0.00001) RY*(21) O 9 s( 53.91%)p 0.66( 35.52%)d 0.20( 10.57%) 238. (0.00000) RY*(22) O 9 s( 0.06%)p38.20( 2.30%)d99.99( 97.64%) 239. (0.00315) RY*( 1) H 10 s( 95.18%)p 0.05( 4.82%) -0.0210 0.9753 -0.0081 -0.1117 -0.1890 0.0000 240. (0.00055) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 241. (0.00034) RY*( 3) H 10 s( 6.32%)p14.83( 93.68%) -0.0163 0.0233 0.2497 -0.7805 0.5724 -0.0000 242. (0.00021) RY*( 4) H 10 s( 51.39%)p 0.95( 48.61%) 0.0166 0.1527 0.7002 0.5461 0.4334 0.0000 243. (0.00004) RY*( 5) H 10 s( 47.19%)p 1.12( 52.81%) 244. (0.01095) RY*( 1) C 11 s( 16.39%)p 5.09( 83.45%)d 0.01( 0.16%) 0.0000 0.0525 0.3994 0.0292 -0.0287 -0.0027 -0.1267 0.0092 -0.0307 0.0791 0.8996 -0.0211 0.0369 -0.0000 -0.0000 -0.0000 0.0000 -0.0075 -0.0188 0.0000 -0.0000 -0.0000 0.0000 -0.0330 -0.0067 0.0033 0.0044 245. (0.00413) RY*( 2) C 11 s( 45.13%)p 0.47( 21.39%)d 0.74( 33.48%) -0.0000 0.0017 0.6644 -0.0989 -0.0115 -0.0555 0.2602 -0.1599 -0.0642 0.0243 -0.2604 -0.2119 -0.0111 0.0000 0.0000 0.0000 -0.0000 -0.4898 0.1105 -0.0000 0.0000 -0.0000 -0.0000 0.1554 -0.2376 -0.0212 -0.0405 246. (0.00203) RY*( 3) C 11 s( 3.32%)p22.81( 75.79%)d 6.29( 20.89%) 0.0000 0.0104 0.1229 0.1342 0.0044 -0.0143 0.7890 -0.0558 -0.0654 0.0343 0.0499 0.2887 0.2019 -0.0000 -0.0000 -0.0000 0.0000 0.4110 -0.0794 0.0000 -0.0000 0.0000 0.0000 0.0887 0.0371 0.1089 0.1121 247. (0.00136) RY*( 4) C 11 s( 0.00%)p 1.00( 4.18%)d22.91( 95.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0230 -0.0900 -0.1747 -0.0519 0.0000 -0.0000 0.1202 -0.0563 0.9568 0.1584 0.0000 0.0000 -0.0000 -0.0000 248. (0.00051) RY*( 5) C 11 s( 23.61%)p 1.52( 36.00%)d 1.71( 40.39%) 0.0000 -0.0046 0.4779 0.0867 -0.0128 0.0010 -0.4259 0.0674 -0.1974 0.0175 -0.2746 0.2395 0.0452 -0.0000 -0.0000 -0.0000 0.0000 0.5136 0.3274 0.0000 -0.0000 0.0000 0.0000 -0.1108 -0.0735 0.0677 0.1031 249. (0.00035) RY*( 6) C 11 s( 4.38%)p 2.36( 10.34%)d19.46( 85.28%) -0.0000 0.0052 -0.1265 0.1596 -0.0480 0.0128 0.1610 -0.1011 0.0552 -0.0160 0.0527 -0.2453 -0.0288 0.0000 0.0000 0.0000 -0.0000 0.1736 0.1413 -0.0000 0.0000 0.0000 -0.0000 -0.5578 -0.6323 -0.2140 -0.2143 250. (0.00023) RY*( 7) C 11 s( 3.62%)p 5.38( 19.47%)d21.25( 76.91%) -0.0000 0.0137 0.0568 0.1170 0.1381 -0.0004 -0.1125 -0.0441 0.3522 -0.0046 -0.0613 -0.1008 0.2052 0.0000 0.0000 0.0000 -0.0000 -0.0887 -0.3060 -0.0000 0.0000 0.0000 -0.0000 -0.2447 -0.1964 0.5258 0.5410 251. (0.00018) RY*( 8) C 11 s( 0.00%)p 1.00( 74.31%)d 0.35( 25.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0304 0.8170 0.1422 -0.2333 0.0000 -0.0000 0.1621 -0.0574 0.1411 -0.4554 0.0000 0.0000 -0.0000 -0.0000 252. (0.00007) RY*( 9) C 11 s( 0.00%)p 1.00( 17.09%)d 4.85( 82.91%) 253. (0.00007) RY*(10) C 11 s( 9.66%)p 3.16( 30.49%)d 6.19( 59.85%) 254. (0.00004) RY*(11) C 11 s( 10.22%)p 4.98( 50.87%)d 3.81( 38.91%) 255. (0.00003) RY*(12) C 11 s( 0.00%)p 1.00( 63.70%)d 0.57( 36.30%) 256. (0.00002) RY*(13) C 11 s( 2.28%)p32.17( 73.42%)d10.65( 24.30%) 257. (0.00002) RY*(14) C 11 s( 6.28%)p 0.79( 4.98%)d14.12( 88.73%) 258. (0.00000) RY*(15) C 11 s( 0.00%)p 1.00( 0.97%)d99.99( 99.03%) 259. (0.00001) RY*(16) C 11 s( 1.17%)p79.21( 92.58%)d 5.35( 6.25%) 260. (0.00001) RY*(17) C 11 s( 0.48%)p99.99( 98.96%)d 1.17( 0.56%) 261. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 44.75%)d 1.23( 55.25%) 262. (0.00001) RY*(19) C 11 s( 82.35%)p 0.01( 1.13%)d 0.20( 16.52%) 263. (0.00000) RY*(20) C 11 s( 90.01%)p 0.01( 1.31%)d 0.10( 8.68%) 264. (0.00000) RY*(21) C 11 s( 0.81%)p 0.48( 0.39%)d99.99( 98.79%) 265. (0.00000) RY*(22) C 11 s( 0.00%)p 1.00( 95.12%)d 0.05( 4.88%) 266. (0.00257) RY*( 1) H 12 s( 99.92%)p 0.00( 0.08%) -0.0084 0.9996 0.0032 0.0133 0.0245 0.0000 267. (0.00016) RY*( 2) H 12 s( 98.91%)p 0.01( 1.09%) 0.0008 -0.0053 0.9945 0.0999 0.0299 0.0000 268. (0.00009) RY*( 3) H 12 s( 0.95%)p99.99( 99.05%) 269. (0.00010) RY*( 4) H 12 s( 0.00%)p 1.00(100.00%) 270. (0.00003) RY*( 5) H 12 s( 0.25%)p99.99( 99.75%) 271. (0.00323) RY*( 1) O 13 s( 1.13%)p85.37( 96.51%)d 2.09( 2.36%) 0.0000 0.0035 0.0981 -0.0408 -0.0032 -0.0167 0.9474 -0.0161 -0.0234 -0.0121 0.2523 0.0290 0.0419 0.0000 0.0000 0.0000 0.0000 -0.0317 0.1255 0.0000 0.0000 0.0000 0.0000 0.0144 -0.0535 -0.0581 0.0211 272. (0.00212) RY*( 2) O 13 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.9869 0.1198 0.0158 0.0000 0.0000 -0.0593 0.0012 0.0117 0.0873 0.0000 0.0000 0.0000 0.0000 273. (0.00079) RY*( 3) O 13 s( 68.92%)p 0.44( 30.19%)d 0.01( 0.89%) 0.0000 0.0041 0.8299 0.0150 -0.0166 0.0064 -0.1747 -0.1877 0.0401 -0.0221 0.2854 0.3794 0.0929 0.0000 0.0000 0.0000 0.0000 0.0023 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0755 0.0490 -0.0085 -0.0060 274. (0.00013) RY*( 4) O 13 s( 26.74%)p 0.67( 17.88%)d 2.07( 55.38%) -0.0000 -0.0160 0.0294 0.5160 0.0068 0.0047 -0.0545 0.2015 -0.0190 0.0522 0.3269 -0.1301 0.0907 -0.0000 -0.0000 -0.0000 -0.0000 0.0617 -0.0333 -0.0000 -0.0000 -0.0000 -0.0000 -0.7321 -0.0129 -0.1103 0.0236 275. (0.00010) RY*( 5) O 13 s( 0.00%)p 1.00( 18.61%)d 4.37( 81.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 0.0836 -0.4021 0.1315 0.0000 0.0000 0.8443 -0.2276 0.1771 0.1338 0.0000 0.0000 0.0000 0.0000 276. (0.00009) RY*( 6) O 13 s( 32.96%)p 1.46( 48.10%)d 0.57( 18.93%) 277. (0.00008) RY*( 7) O 13 s( 1.62%)p 8.87( 14.39%)d51.76( 83.98%) 278. (0.00004) RY*( 8) O 13 s( 15.11%)p 5.08( 76.75%)d 0.54( 8.15%) 279. (0.00001) RY*( 9) O 13 s( 0.84%)p99.99( 91.72%)d 8.88( 7.44%) 280. (0.00001) RY*(10) O 13 s( 1.67%)p50.89( 85.10%)d 7.91( 13.23%) 281. (0.00002) RY*(11) O 13 s( 6.58%)p 3.81( 25.08%)d10.38( 68.34%) 282. (0.00001) RY*(12) O 13 s( 1.26%)p67.49( 85.24%)d10.69( 13.50%) 283. (0.00000) RY*(13) O 13 s( 99.34%)p 0.01( 0.63%)d 0.00( 0.02%) 284. (0.00000) RY*(14) O 13 s( 0.07%)p35.25( 2.45%)d99.99( 97.48%) 285. (0.00000) RY*(15) O 13 s( 0.00%)p 1.00( 98.46%)d 0.02( 1.54%) 286. (0.00000) RY*(16) O 13 s( 0.00%)p 1.00( 1.12%)d88.12( 98.88%) 287. (0.00000) RY*(17) O 13 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 288. (0.00000) RY*(18) O 13 s( 0.00%)p 1.00( 1.20%)d82.49( 98.80%) 289. (0.00001) RY*(19) O 13 s( 43.34%)p 0.35( 15.14%)d 0.96( 41.52%) 290. (0.00000) RY*(20) O 13 s( 0.04%)p67.82( 2.75%)d99.99( 97.21%) 291. (0.00000) RY*(21) O 13 s( 0.00%)p 1.00( 81.09%)d 0.23( 18.91%) 292. (0.00000) RY*(22) O 13 s( 0.33%)p27.03( 8.88%)d99.99( 90.79%) 293. (0.00095) RY*( 1) H 14 s( 99.87%)p 0.00( 0.13%) -0.0026 0.9993 0.0002 -0.0351 -0.0089 0.0000 294. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 295. (0.00017) RY*( 3) H 14 s( 89.78%)p 0.11( 10.22%) 0.0058 0.0090 0.9474 0.2926 -0.1289 0.0000 296. (0.00004) RY*( 4) H 14 s( 6.14%)p15.28( 93.86%) 297. (0.00003) RY*( 5) H 14 s( 4.26%)p22.48( 95.74%) 298. (0.00064) RY*( 1) H 15 s( 98.46%)p 0.02( 1.54%) 0.0032 0.9922 0.0067 0.0284 -0.1208 0.0000 299. (0.00022) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 300. (0.00017) RY*( 3) H 15 s( 94.60%)p 0.06( 5.40%) 0.0036 -0.0354 0.9720 0.0795 -0.2185 0.0000 301. (0.00003) RY*( 4) H 15 s( 6.32%)p14.83( 93.68%) 302. (0.00004) RY*( 5) H 15 s( 0.67%)p99.99( 99.33%) 303. (0.00076) RY*( 1) H 16 s( 99.41%)p 0.01( 0.59%) -0.0018 0.9970 0.0021 0.0685 -0.0345 0.0000 304. (0.00024) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 305. (0.00016) RY*( 3) H 16 s( 94.44%)p 0.06( 5.56%) 0.0033 -0.0072 0.9718 -0.0416 -0.2321 0.0000 306. (0.00006) RY*( 4) H 16 s( 5.46%)p17.33( 94.54%) 307. (0.00004) RY*( 5) H 16 s( 0.74%)p99.99( 99.26%) 308. (0.00153) RY*( 1) H 17 s( 97.46%)p 0.03( 2.54%) 0.0026 0.9872 0.0039 -0.1104 -0.0355 -0.1094 309. (0.00022) RY*( 2) H 17 s( 50.79%)p 0.97( 49.21%) -0.0017 -0.0436 0.7113 -0.5962 0.3495 0.1204 310. (0.00011) RY*( 3) H 17 s( 10.14%)p 8.86( 89.86%) -0.0078 -0.1184 0.2955 -0.1198 -0.5605 -0.7551 311. (0.00009) RY*( 4) H 17 s( 40.99%)p 1.44( 59.01%) 312. (0.00004) RY*( 5) H 17 s( 0.68%)p99.99( 99.32%) 313. (0.00037) RY*( 1) H 18 s( 93.05%)p 0.07( 6.95%) -0.0004 0.9638 0.0407 -0.0959 -0.2456 0.0000 314. (0.00016) RY*( 2) H 18 s( 68.24%)p 0.47( 31.76%) -0.0100 -0.1544 0.8115 0.1692 -0.5376 0.0000 315. (0.00012) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 316. (0.00006) RY*( 4) H 18 s( 34.11%)p 1.93( 65.89%) 317. (0.00002) RY*( 5) H 18 s( 4.66%)p20.47( 95.34%) 318. (0.00153) RY*( 1) H 19 s( 97.46%)p 0.03( 2.54%) 0.0026 0.9872 0.0039 -0.1104 -0.0355 0.1094 319. (0.00022) RY*( 2) H 19 s( 50.79%)p 0.97( 49.21%) -0.0017 -0.0436 0.7113 -0.5962 0.3495 -0.1204 320. (0.00011) RY*( 3) H 19 s( 10.14%)p 8.86( 89.86%) -0.0078 -0.1184 0.2955 -0.1198 -0.5605 0.7551 321. (0.00009) RY*( 4) H 19 s( 40.99%)p 1.44( 59.01%) 322. (0.00004) RY*( 5) H 19 s( 0.68%)p99.99( 99.32%) 323. (0.00890) BD*( 1) C 1 - O 2 ( 68.58%) 0.8282* C 1 s( 21.87%)p 3.57( 77.99%)d 0.01( 0.14%) -0.0001 -0.4658 0.0415 0.0011 0.0008 -0.6691 0.0195 0.0106 -0.0009 -0.5734 0.0544 0.0002 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0301 -0.0088 -0.0000 -0.0000 0.0000 0.0000 -0.0040 -0.0002 0.0192 0.0047 ( 31.42%) -0.5605* O 2 s( 28.43%)p 2.51( 71.34%)d 0.01( 0.23%) 0.0001 -0.5327 0.0229 0.0014 0.0001 0.6079 -0.0248 -0.0069 0.0001 0.5857 0.0093 -0.0078 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0337 -0.0025 0.0000 0.0000 0.0000 0.0000 0.0200 0.0003 0.0275 -0.0010 324. (0.01898) BD*( 1) C 1 - H 17 ( 40.99%) 0.6403* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0121 -0.0011 0.0001 0.0589 0.0171 -0.0029 0.0023 -0.4829 -0.0008 0.0003 0.0000 0.7068 0.0044 0.0034 0.0007 -0.0058 0.0008 0.0003 0.0036 -0.0183 -0.0047 -0.0076 0.0007 0.0120 0.0049 ( 59.01%) -0.7681* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0042 -0.0002 0.0005 0.0122 -0.0188 325. (0.00934) BD*( 1) C 1 - H 18 ( 40.15%) 0.6336* C 1 s( 25.72%)p 2.89( 74.22%)d 0.00( 0.06%) 0.0001 -0.5071 0.0030 -0.0029 -0.0001 0.7359 0.0120 0.0037 -0.0015 -0.4477 -0.0085 -0.0002 0.0014 0.0000 0.0000 0.0000 0.0000 0.0187 0.0054 0.0000 0.0000 -0.0000 -0.0000 -0.0106 0.0042 0.0075 0.0065 ( 59.85%) -0.7736* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0008 0.0003 -0.0196 0.0125 -0.0000 326. (0.01898) BD*( 1) C 1 - H 19 ( 40.99%) 0.6403* C 1 s( 26.28%)p 2.80( 73.66%)d 0.00( 0.06%) 0.0000 0.5125 0.0121 -0.0011 0.0001 0.0589 0.0171 -0.0029 0.0023 -0.4829 -0.0008 0.0003 0.0000 -0.7068 -0.0044 -0.0034 -0.0007 -0.0058 0.0008 -0.0003 -0.0036 0.0183 0.0047 -0.0076 0.0007 0.0120 0.0049 ( 59.01%) -0.7681* H 19 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0042 -0.0002 0.0005 0.0122 0.0188 327. (0.02594) BD*( 1) O 2 - C 3 ( 32.82%) 0.5729* O 2 s( 33.35%)p 1.99( 66.44%)d 0.01( 0.21%) 0.0000 -0.5775 0.0048 -0.0021 0.0000 -0.7678 0.0118 0.0074 -0.0003 0.2733 0.0007 -0.0016 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0340 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0159 -0.0028 0.0251 0.0010 ( 67.18%) -0.8196* C 3 s( 25.13%)p 2.98( 74.76%)d 0.00( 0.12%) 0.0002 -0.5010 0.0166 -0.0015 0.0002 0.8326 -0.0328 -0.0071 -0.0027 -0.2289 0.0283 0.0015 0.0061 0.0000 0.0000 0.0000 0.0000 0.0110 0.0138 -0.0000 -0.0000 0.0000 0.0000 -0.0199 -0.0114 0.0175 0.0056 328. (0.02506) BD*( 1) C 3 - C 4 ( 49.36%) 0.7026* C 3 s( 39.64%)p 1.52( 60.30%)d 0.00( 0.06%) -0.0000 -0.6296 -0.0017 0.0016 0.0013 -0.1709 -0.0138 0.0032 0.0012 0.7573 -0.0072 -0.0062 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0047 0.0065 -0.0000 -0.0000 0.0000 0.0000 0.0130 0.0084 0.0156 -0.0049 ( 50.64%) -0.7116* C 4 s( 34.67%)p 1.88( 65.20%)d 0.00( 0.13%) 0.0000 -0.5888 0.0046 -0.0005 -0.0018 0.2581 -0.0285 -0.0001 -0.0012 -0.7644 0.0059 0.0135 -0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0084 0.0073 0.0000 0.0000 -0.0000 -0.0000 0.0197 0.0077 0.0273 -0.0029 329. (0.35844) BD*( 2) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9995 0.0122 0.0167 0.0030 0.0000 0.0000 0.0189 -0.0057 -0.0131 -0.0022 0.0000 -0.0000 -0.0000 0.0000 ( 49.43%) -0.7031* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9993 0.0222 0.0166 0.0038 0.0000 -0.0000 0.0031 -0.0005 0.0238 0.0017 -0.0000 0.0000 -0.0000 -0.0000 330. (0.03510) BD*( 1) C 3 - C 8 ( 50.09%) 0.7077* C 3 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) -0.0002 0.5913 0.0053 0.0009 0.0013 0.5248 0.0317 -0.0089 0.0021 0.6107 -0.0093 -0.0052 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0215 0.0070 0.0000 0.0000 -0.0000 -0.0000 -0.0043 0.0002 -0.0135 0.0018 ( 49.91%) -0.7065* C 8 s( 35.70%)p 1.80( 64.24%)d 0.00( 0.06%) 0.0001 0.5975 0.0048 0.0007 0.0007 -0.5846 0.0082 0.0040 0.0013 -0.5472 -0.0306 0.0091 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0076 0.0000 0.0000 0.0000 0.0000 0.0039 0.0027 -0.0123 -0.0015 331. (0.01470) BD*( 1) C 4 - C 5 ( 49.36%) 0.7025* C 4 s( 36.59%)p 1.73( 63.31%)d 0.00( 0.10%) 0.0001 -0.6046 0.0179 0.0002 0.0009 -0.7673 0.0078 0.0115 0.0000 0.2067 -0.0367 0.0031 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0071 0.0000 0.0000 -0.0000 -0.0000 -0.0169 -0.0083 0.0250 -0.0026 ( 50.64%) -0.7116* C 5 s( 34.75%)p 1.87( 65.13%)d 0.00( 0.12%) -0.0001 -0.5893 0.0140 0.0008 0.0001 0.7862 -0.0303 0.0111 0.0008 -0.1754 -0.0359 -0.0073 -0.0021 0.0000 0.0000 -0.0000 0.0000 0.0135 0.0036 0.0000 0.0000 0.0000 0.0000 -0.0109 -0.0103 0.0275 -0.0048 332. (0.01311) BD*( 1) C 4 - H 16 ( 39.34%) 0.6272* C 4 s( 28.60%)p 2.49( 71.35%)d 0.00( 0.05%) -0.0003 0.5345 0.0184 -0.0006 -0.0008 -0.5853 -0.0113 0.0035 0.0024 -0.6089 0.0031 -0.0017 0.0019 0.0000 0.0000 0.0000 0.0000 0.0120 0.0126 -0.0000 -0.0000 0.0000 0.0000 0.0017 -0.0010 -0.0128 -0.0016 ( 60.66%) -0.7789* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0013 0.0007 0.0147 0.0147 -0.0000 333. (0.01391) BD*( 1) C 5 - C 6 ( 50.21%) 0.7086* C 5 s( 36.37%)p 1.75( 63.52%)d 0.00( 0.11%) 0.0001 0.6029 -0.0148 0.0005 -0.0001 0.5745 -0.0433 0.0046 0.0001 0.5504 0.0134 0.0116 0.0031 -0.0000 -0.0000 0.0000 -0.0000 0.0170 0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.0067 0.0016 -0.0257 0.0037 ( 49.79%) -0.7056* C 6 s( 36.81%)p 1.71( 63.08%)d 0.00( 0.11%) 0.0000 0.6064 -0.0187 0.0001 -0.0005 -0.5313 -0.0152 -0.0112 -0.0014 -0.5888 0.0392 -0.0049 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0169 0.0100 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0023 -0.0246 0.0038 334. (0.30044) BD*( 2) C 5 - C 6 ( 48.62%) 0.6973* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0188 0.0167 -0.0008 0.0000 -0.0000 -0.0030 -0.0044 -0.0138 -0.0068 -0.0000 0.0000 -0.0000 0.0000 ( 51.38%) -0.7168* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.9995 -0.0160 0.0191 -0.0015 0.0000 0.0000 0.0134 0.0068 0.0028 0.0069 -0.0000 -0.0000 0.0000 0.0000 335. (0.01403) BD*( 1) C 5 - H 15 ( 39.45%) 0.6281* C 5 s( 28.78%)p 2.47( 71.18%)d 0.00( 0.04%) -0.0004 0.5359 0.0241 0.0003 0.0003 0.2191 0.0027 -0.0011 -0.0008 -0.8146 -0.0163 0.0020 0.0024 -0.0000 -0.0000 0.0000 -0.0000 -0.0077 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 -0.0090 -0.0074 -0.0037 ( 60.55%) -0.7782* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0006 0.0011 -0.0056 0.0197 -0.0000 336. (0.02011) BD*( 1) C 6 - C 7 ( 51.80%) 0.7197* C 6 s( 34.29%)p 1.91( 65.59%)d 0.00( 0.12%) 0.0001 0.5856 -0.0055 -0.0003 0.0012 -0.2004 -0.0232 -0.0068 -0.0028 0.7839 -0.0214 0.0141 0.0014 -0.0000 -0.0000 0.0000 -0.0000 -0.0140 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0110 -0.0268 0.0043 ( 48.20%) -0.6943* C 7 s( 35.60%)p 1.81( 64.33%)d 0.00( 0.07%) -0.0002 0.5966 -0.0089 0.0000 -0.0006 0.2239 -0.0160 -0.0006 0.0009 -0.7700 0.0019 0.0077 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0079 -0.0000 0.0000 0.0000 -0.0000 -0.0095 -0.0114 -0.0188 -0.0008 337. (0.01493) BD*( 1) C 6 - H 14 ( 39.51%) 0.6285* C 6 s( 28.77%)p 2.47( 71.19%)d 0.00( 0.04%) 0.0004 -0.5360 -0.0201 -0.0001 0.0006 -0.8220 -0.0128 -0.0006 0.0032 0.1898 -0.0084 -0.0030 -0.0009 0.0000 0.0000 -0.0000 0.0000 0.0051 0.0049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0108 -0.0110 0.0104 0.0025 ( 60.49%) -0.7778* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0019 -0.0009 0.0209 -0.0047 -0.0000 338. (0.03252) BD*( 1) C 7 - C 8 ( 49.41%) 0.7029* C 7 s( 33.20%)p 2.01( 66.71%)d 0.00( 0.09%) 0.0001 -0.5762 -0.0031 0.0001 -0.0011 0.7870 0.0037 -0.0102 0.0022 -0.2179 0.0093 0.0008 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.0073 0.0000 -0.0000 -0.0000 0.0000 -0.0149 -0.0114 0.0203 0.0012 ( 50.59%) -0.7112* C 8 s( 38.15%)p 1.62( 61.80%)d 0.00( 0.05%) -0.0000 -0.6176 -0.0071 0.0004 0.0006 -0.7717 -0.0062 0.0087 0.0019 0.1491 0.0122 -0.0043 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0042 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.0127 0.0093 0.0135 0.0030 339. (0.43730) BD*( 2) C 7 - C 8 ( 42.08%) 0.6487* C 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0151 -0.0196 -0.0021 -0.0000 -0.0000 0.0085 0.0044 -0.0032 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 ( 57.92%) -0.7611* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9994 -0.0037 -0.0233 -0.0055 -0.0000 -0.0000 -0.0162 0.0010 0.0165 0.0063 -0.0000 -0.0000 -0.0000 -0.0000 340. (0.04703) BD*( 1) C 7 - C 11 ( 47.39%) 0.6884* C 7 s( 31.05%)p 2.22( 68.88%)d 0.00( 0.07%) 0.0001 -0.5572 -0.0024 0.0001 0.0006 -0.5741 0.0117 0.0031 0.0016 -0.5992 -0.0041 0.0041 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 -0.0137 0.0000 -0.0000 -0.0000 0.0000 0.0024 -0.0000 0.0194 -0.0003 ( 52.61%) -0.7253* C 11 s( 38.75%)p 1.58( 61.17%)d 0.00( 0.08%) -0.0003 -0.6225 -0.0001 -0.0042 -0.0006 0.5699 0.0100 -0.0096 -0.0018 0.5353 -0.0081 -0.0080 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0229 0.0037 0.0000 -0.0000 0.0000 0.0000 -0.0079 -0.0054 0.0132 0.0020 341. (0.01595) BD*( 1) C 8 - O 9 ( 65.97%) 0.8122* C 8 s( 25.85%)p 2.86( 74.04%)d 0.00( 0.11%) 0.0001 -0.5079 0.0227 0.0010 0.0007 0.2484 -0.0292 -0.0018 -0.0051 -0.8222 0.0404 0.0137 0.0024 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0158 -0.0119 0.0216 0.0004 ( 34.03%) -0.5833* O 9 s( 33.85%)p 1.95( 65.85%)d 0.01( 0.29%) -0.0000 -0.5818 -0.0027 0.0059 -0.0000 -0.2283 0.0012 0.0012 0.0020 0.7786 -0.0109 -0.0002 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0366 0.0023 0.0000 0.0000 0.0000 0.0000 0.0269 0.0023 0.0293 0.0014 342. (0.05156) BD*( 1) O 9 - H 10 ( 22.64%) 0.4758* O 9 s( 23.79%)p 3.19( 75.81%)d 0.02( 0.39%) 0.0002 -0.4878 0.0002 -0.0006 0.0004 -0.6677 0.0017 0.0110 0.0022 -0.5582 0.0254 -0.0022 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0302 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0445 0.0009 0.0320 -0.0014 ( 77.36%) -0.8795* H 10 s( 99.92%)p 0.00( 0.08%) -0.9995 -0.0166 0.0006 0.0271 0.0090 -0.0000 343. (0.05676) BD*( 1) C 11 - H 12 ( 42.13%) 0.6491* C 11 s( 30.24%)p 2.30( 69.67%)d 0.00( 0.09%) 0.0002 -0.5485 -0.0398 0.0023 -0.0008 -0.8046 -0.0175 0.0093 -0.0055 0.2196 0.0245 -0.0059 -0.0046 0.0000 0.0000 0.0000 -0.0000 0.0167 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0215 -0.0014 0.0111 0.0050 ( 57.87%) -0.7607* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0086 -0.0010 0.0186 -0.0038 -0.0000 344. (0.00484) BD*( 1) C 11 - O 13 ( 65.43%) 0.8089* C 11 s( 31.28%)p 2.19( 68.59%)d 0.00( 0.13%) -0.0000 0.5549 -0.0699 -0.0024 -0.0024 -0.1556 -0.0153 0.0069 -0.0010 0.8097 -0.0762 -0.0050 0.0016 0.0000 0.0000 0.0000 -0.0000 -0.0131 0.0035 -0.0000 0.0000 -0.0000 -0.0000 -0.0243 0.0100 -0.0198 0.0007 ( 34.57%) -0.5880* O 13 s( 40.29%)p 1.47( 59.25%)d 0.01( 0.46%) -0.0000 0.6342 -0.0253 0.0004 -0.0002 0.1604 -0.0119 0.0022 -0.0001 -0.7526 0.0141 -0.0025 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0193 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0554 -0.0024 -0.0341 -0.0012 345. (0.18157) BD*( 2) C 11 - O 13 ( 69.79%) 0.8354* C 11 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0228 0.0264 -0.0089 0.0000 0.0000 -0.0103 0.0011 0.0329 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 30.21%) -0.5497* O 13 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0131 0.0052 -0.0040 0.0000 0.0000 0.0039 0.0009 -0.0551 -0.0010 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 43.4 90.0 39.1 4.3 90.0 225.4 2.1 2. BD ( 1) C 1 - H 17 35.2 274.3 34.4 278.9 2.8 -- -- -- 4. BD ( 1) C 1 - H 19 144.8 274.3 145.6 278.9 2.8 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 341.6 90.0 340.2 1.4 90.0 166.3 4.7 6. BD ( 1) C 3 - C 4 90.0 287.1 90.0 283.6 3.5 -- -- -- 7. BD ( 2) C 3 - C 4 90.0 287.1 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 8 90.0 46.3 90.0 47.4 1.1 90.0 225.0 1.3 9. BD ( 1) C 4 - C 5 90.0 345.8 90.0 347.0 1.3 90.0 164.0 1.8 10. BD ( 1) C 4 - H 16 90.0 226.8 90.0 225.7 1.1 -- -- -- 11. BD ( 1) C 5 - C 6 90.0 45.9 90.0 47.2 1.3 90.0 224.8 1.1 12. BD ( 2) C 5 - C 6 90.0 45.9 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 6 - H 14 90.0 346.8 90.0 348.0 1.1 -- -- -- 16. BD ( 1) C 7 - C 8 90.0 165.5 -- -- -- 90.0 348.3 2.8 17. BD ( 2) C 7 - C 8 90.0 165.5 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 11 90.0 45.8 90.0 47.0 1.2 90.0 222.4 3.4 19. BD ( 1) C 8 - O 9 90.0 107.8 90.0 105.5 2.3 90.0 286.3 1.5 20. BD ( 1) O 9 - H 10 90.0 34.7 90.0 39.3 4.6 -- -- -- 21. BD ( 1) C 11 - H 12 90.0 341.7 90.0 344.1 2.4 -- -- -- 22. BD ( 1) C 11 - O 13 90.0 101.2 90.0 102.7 1.6 -- -- -- 23. BD ( 2) C 11 - O 13 90.0 101.2 0.0 0.0 90.0 0.0 0.0 90.0 35. LP ( 1) O 2 -- -- 90.0 104.9 -- -- -- -- 36. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 1) O 9 -- -- 90.0 157.6 -- -- -- -- 38. LP ( 2) O 9 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 1) O 13 -- -- 90.0 84.7 -- -- -- -- 40. LP ( 2) O 13 -- -- 90.0 185.3 -- -- -- -- 329. BD*( 2) C 3 - C 4 90.0 287.1 0.0 0.0 90.0 0.0 0.0 90.0 334. BD*( 2) C 5 - C 6 90.0 45.9 0.0 0.0 90.0 0.0 0.0 90.0 339. BD*( 2) C 7 - C 8 90.0 165.5 0.0 0.0 90.0 0.0 0.0 90.0 345. BD*( 2) C 11 - O 13 90.0 101.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 85. RY*( 1) C 3 1.11 2.28 0.045 1. BD ( 1) C 1 - O 2 / 86. RY*( 2) C 3 0.84 2.36 0.040 1. BD ( 1) C 1 - O 2 /330. BD*( 1) C 3 - C 8 2.41 1.35 0.051 2. BD ( 1) C 1 - H 17 / 63. RY*( 1) O 2 0.73 1.33 0.028 3. BD ( 1) C 1 - H 18 / 65. RY*( 3) O 2 0.90 1.97 0.038 3. BD ( 1) C 1 - H 18 /327. BD*( 1) O 2 - C 3 3.36 0.89 0.049 4. BD ( 1) C 1 - H 19 / 63. RY*( 1) O 2 0.73 1.33 0.028 5. BD ( 1) O 2 - C 3 / 43. RY*( 3) C 1 1.71 1.76 0.049 5. BD ( 1) O 2 - C 3 /195. RY*( 1) C 8 0.83 2.20 0.038 5. BD ( 1) O 2 - C 3 /328. BD*( 1) C 3 - C 4 1.17 1.47 0.037 5. BD ( 1) O 2 - C 3 /331. BD*( 1) C 4 - C 5 1.09 1.46 0.036 5. BD ( 1) O 2 - C 3 /338. BD*( 1) C 7 - C 8 1.44 1.45 0.041 6. BD ( 1) C 3 - C 4 / 64. RY*( 2) O 2 0.50 1.55 0.025 6. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 1.40 1.97 0.047 6. BD ( 1) C 3 - C 4 /130. RY*( 2) C 5 1.39 1.96 0.047 6. BD ( 1) C 3 - C 4 /195. RY*( 1) C 8 1.42 2.01 0.048 6. BD ( 1) C 3 - C 4 /196. RY*( 2) C 8 0.59 2.45 0.034 6. BD ( 1) C 3 - C 4 /327. BD*( 1) O 2 - C 3 0.73 1.09 0.025 6. BD ( 1) C 3 - C 4 /330. BD*( 1) C 3 - C 8 3.64 1.25 0.060 6. BD ( 1) C 3 - C 4 /331. BD*( 1) C 4 - C 5 2.86 1.28 0.054 6. BD ( 1) C 3 - C 4 /332. BD*( 1) C 4 - H 16 0.94 1.15 0.029 6. BD ( 1) C 3 - C 4 /335. BD*( 1) C 5 - H 15 1.98 1.16 0.043 6. BD ( 1) C 3 - C 4 /341. BD*( 1) C 8 - O 9 2.91 1.11 0.051 7. BD ( 2) C 3 - C 4 / 63. RY*( 1) O 2 0.97 1.06 0.031 7. BD ( 2) C 3 - C 4 /131. RY*( 3) C 5 1.37 0.78 0.032 7. BD ( 2) C 3 - C 4 /334. BD*( 2) C 5 - C 6 17.05 0.30 0.064 7. BD ( 2) C 3 - C 4 /339. BD*( 2) C 7 - C 8 19.77 0.28 0.069 8. BD ( 1) C 3 - C 8 / 64. RY*( 2) O 2 0.71 1.53 0.030 8. BD ( 1) C 3 - C 8 /107. RY*( 1) C 4 0.87 2.05 0.038 8. BD ( 1) C 3 - C 8 /108. RY*( 2) C 4 0.98 2.25 0.042 8. BD ( 1) C 3 - C 8 /173. RY*( 1) C 7 1.98 2.23 0.060 8. BD ( 1) C 3 - C 8 /323. BD*( 1) C 1 - O 2 3.24 0.99 0.051 8. BD ( 1) C 3 - C 8 /327. BD*( 1) O 2 - C 3 0.63 1.07 0.023 8. BD ( 1) C 3 - C 8 /328. BD*( 1) C 3 - C 4 3.58 1.27 0.060 8. BD ( 1) C 3 - C 8 /332. BD*( 1) C 4 - H 16 2.26 1.13 0.045 8. BD ( 1) C 3 - C 8 /338. BD*( 1) C 7 - C 8 3.19 1.24 0.056 8. BD ( 1) C 3 - C 8 /340. BD*( 1) C 7 - C 11 2.61 1.17 0.050 8. BD ( 1) C 3 - C 8 /341. BD*( 1) C 8 - O 9 0.65 1.09 0.024 8. BD ( 1) C 3 - C 8 /342. BD*( 1) O 9 - H 10 1.72 1.11 0.039 9. BD ( 1) C 4 - C 5 / 86. RY*( 2) C 3 2.28 2.23 0.064 9. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 0.64 2.09 0.033 9. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 2.06 1.71 0.053 9. BD ( 1) C 4 - C 5 /327. BD*( 1) O 2 - C 3 4.67 1.06 0.063 9. BD ( 1) C 4 - C 5 /328. BD*( 1) C 3 - C 4 2.91 1.26 0.054 9. BD ( 1) C 4 - C 5 /332. BD*( 1) C 4 - H 16 1.20 1.13 0.033 9. BD ( 1) C 4 - C 5 /333. BD*( 1) C 5 - C 6 2.94 1.29 0.055 9. BD ( 1) C 4 - C 5 /335. BD*( 1) C 5 - H 15 0.88 1.13 0.028 9. BD ( 1) C 4 - C 5 /337. BD*( 1) C 6 - H 14 2.95 1.13 0.052 10. BD ( 1) C 4 - H 16 / 85. RY*( 1) C 3 1.46 1.99 0.048 10. BD ( 1) C 4 - H 16 / 91. RY*( 7) C 3 0.62 2.69 0.037 10. BD ( 1) C 4 - H 16 /129. RY*( 1) C 5 1.42 1.78 0.045 10. BD ( 1) C 4 - H 16 /133. RY*( 5) C 5 0.70 2.63 0.039 10. BD ( 1) C 4 - H 16 /327. BD*( 1) O 2 - C 3 0.86 0.89 0.025 10. BD ( 1) C 4 - H 16 /328. BD*( 1) C 3 - C 4 0.63 1.09 0.023 10. BD ( 1) C 4 - H 16 /330. BD*( 1) C 3 - C 8 4.02 1.05 0.058 10. BD ( 1) C 4 - H 16 /331. BD*( 1) C 4 - C 5 0.68 1.08 0.024 10. BD ( 1) C 4 - H 16 /333. BD*( 1) C 5 - C 6 3.59 1.12 0.057 11. BD ( 1) C 5 - C 6 /107. RY*( 1) C 4 1.32 2.06 0.047 11. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 1.15 2.26 0.046 11. BD ( 1) C 5 - C 6 /174. RY*( 2) C 7 2.47 2.23 0.067 11. BD ( 1) C 5 - C 6 /331. BD*( 1) C 4 - C 5 2.79 1.27 0.053 11. BD ( 1) C 5 - C 6 /332. BD*( 1) C 4 - H 16 2.37 1.14 0.047 11. BD ( 1) C 5 - C 6 /335. BD*( 1) C 5 - H 15 1.25 1.14 0.034 11. BD ( 1) C 5 - C 6 /336. BD*( 1) C 6 - C 7 3.07 1.26 0.056 11. BD ( 1) C 5 - C 6 /337. BD*( 1) C 6 - H 14 1.31 1.14 0.035 11. BD ( 1) C 5 - C 6 /340. BD*( 1) C 7 - C 11 3.17 1.18 0.055 12. BD ( 2) C 5 - C 6 /109. RY*( 3) C 4 1.66 0.79 0.035 12. BD ( 2) C 5 - C 6 /175. RY*( 3) C 7 1.16 1.32 0.038 12. BD ( 2) C 5 - C 6 /329. BD*( 2) C 3 - C 4 18.94 0.28 0.067 12. BD ( 2) C 5 - C 6 /339. BD*( 2) C 7 - C 8 15.70 0.27 0.061 13. BD ( 1) C 5 - H 15 /107. RY*( 1) C 4 1.48 1.87 0.047 13. BD ( 1) C 5 - H 15 /151. RY*( 1) C 6 1.72 1.91 0.051 13. BD ( 1) C 5 - H 15 /293. RY*( 1) H 14 0.51 1.92 0.028 13. BD ( 1) C 5 - H 15 /328. BD*( 1) C 3 - C 4 3.74 1.08 0.057 13. BD ( 1) C 5 - H 15 /331. BD*( 1) C 4 - C 5 0.52 1.07 0.021 13. BD ( 1) C 5 - H 15 /333. BD*( 1) C 5 - C 6 0.84 1.11 0.027 13. BD ( 1) C 5 - H 15 /336. BD*( 1) C 6 - C 7 3.88 1.06 0.057 14. BD ( 1) C 6 - C 7 /129. RY*( 1) C 5 1.41 1.94 0.047 14. BD ( 1) C 6 - C 7 /130. RY*( 2) C 5 1.68 1.93 0.051 14. BD ( 1) C 6 - C 7 /196. RY*( 2) C 8 1.38 2.42 0.052 14. BD ( 1) C 6 - C 7 /203. RY*( 9) C 8 0.53 3.73 0.040 14. BD ( 1) C 6 - C 7 /248. RY*( 5) C 11 0.63 3.18 0.040 14. BD ( 1) C 6 - C 7 /333. BD*( 1) C 5 - C 6 2.89 1.29 0.055 14. BD ( 1) C 6 - C 7 /335. BD*( 1) C 5 - H 15 2.67 1.13 0.049 14. BD ( 1) C 6 - C 7 /337. BD*( 1) C 6 - H 14 0.79 1.12 0.027 14. BD ( 1) C 6 - C 7 /338. BD*( 1) C 7 - C 8 3.57 1.23 0.059 14. BD ( 1) C 6 - C 7 /340. BD*( 1) C 7 - C 11 2.07 1.16 0.044 14. BD ( 1) C 6 - C 7 /341. BD*( 1) C 8 - O 9 3.61 1.08 0.056 14. BD ( 1) C 6 - C 7 /344. BD*( 1) C 11 - O 13 1.86 1.25 0.043 15. BD ( 1) C 6 - H 14 /129. RY*( 1) C 5 1.60 1.77 0.048 15. BD ( 1) C 6 - H 14 /132. RY*( 4) C 5 0.83 2.47 0.041 15. BD ( 1) C 6 - H 14 /173. RY*( 1) C 7 1.13 2.05 0.043 15. BD ( 1) C 6 - H 14 /174. RY*( 2) C 7 0.51 2.04 0.029 15. BD ( 1) C 6 - H 14 /179. RY*( 7) C 7 0.67 3.68 0.045 15. BD ( 1) C 6 - H 14 /298. RY*( 1) H 15 0.51 1.71 0.026 15. BD ( 1) C 6 - H 14 /331. BD*( 1) C 4 - C 5 3.97 1.08 0.059 15. BD ( 1) C 6 - H 14 /333. BD*( 1) C 5 - C 6 0.89 1.12 0.028 15. BD ( 1) C 6 - H 14 /336. BD*( 1) C 6 - C 7 0.57 1.07 0.022 15. BD ( 1) C 6 - H 14 /338. BD*( 1) C 7 - C 8 4.31 1.06 0.061 16. BD ( 1) C 7 - C 8 / 85. RY*( 1) C 3 2.22 2.17 0.062 16. BD ( 1) C 7 - C 8 /151. RY*( 1) C 6 0.97 2.11 0.040 16. BD ( 1) C 7 - C 8 /218. RY*( 2) O 9 0.54 1.87 0.029 16. BD ( 1) C 7 - C 8 /244. RY*( 1) C 11 0.87 1.90 0.036 16. BD ( 1) C 7 - C 8 /327. BD*( 1) O 2 - C 3 2.65 1.07 0.048 16. BD ( 1) C 7 - C 8 /330. BD*( 1) C 3 - C 8 3.10 1.23 0.055 16. BD ( 1) C 7 - C 8 /336. BD*( 1) C 6 - C 7 3.87 1.26 0.062 16. BD ( 1) C 7 - C 8 /337. BD*( 1) C 6 - H 14 1.96 1.14 0.042 16. BD ( 1) C 7 - C 8 /340. BD*( 1) C 7 - C 11 1.84 1.18 0.042 16. BD ( 1) C 7 - C 8 /341. BD*( 1) C 8 - O 9 0.66 1.09 0.024 16. BD ( 1) C 7 - C 8 /343. BD*( 1) C 11 - H 12 1.30 1.07 0.034 17. BD ( 2) C 7 - C 8 /153. RY*( 3) C 6 0.72 0.79 0.024 17. BD ( 2) C 7 - C 8 /156. RY*( 6) C 6 0.51 2.69 0.037 17. BD ( 2) C 7 - C 8 /217. RY*( 1) O 9 1.13 0.86 0.031 17. BD ( 2) C 7 - C 8 /251. RY*( 8) C 11 0.79 1.32 0.032 17. BD ( 2) C 7 - C 8 /329. BD*( 2) C 3 - C 4 15.32 0.28 0.059 17. BD ( 2) C 7 - C 8 /334. BD*( 2) C 5 - C 6 20.29 0.29 0.070 17. BD ( 2) C 7 - C 8 /339. BD*( 2) C 7 - C 8 2.16 0.28 0.022 17. BD ( 2) C 7 - C 8 /345. BD*( 2) C 11 - O 13 27.13 0.25 0.078 18. BD ( 1) C 7 - C 11 /151. RY*( 1) C 6 1.75 2.09 0.054 18. BD ( 1) C 7 - C 11 /195. RY*( 1) C 8 0.78 1.98 0.035 18. BD ( 1) C 7 - C 11 /196. RY*( 2) C 8 0.64 2.42 0.035 18. BD ( 1) C 7 - C 11 /271. RY*( 1) O 13 1.46 1.58 0.043 18. BD ( 1) C 7 - C 11 /330. BD*( 1) C 3 - C 8 2.53 1.21 0.050 18. BD ( 1) C 7 - C 11 /333. BD*( 1) C 5 - C 6 2.04 1.29 0.046 18. BD ( 1) C 7 - C 11 /336. BD*( 1) C 6 - C 7 2.82 1.24 0.053 18. BD ( 1) C 7 - C 11 /338. BD*( 1) C 7 - C 8 1.85 1.23 0.043 18. BD ( 1) C 7 - C 11 /344. BD*( 1) C 11 - O 13 0.84 1.25 0.029 19. BD ( 1) C 8 - O 9 / 85. RY*( 1) C 3 0.59 2.39 0.033 19. BD ( 1) C 8 - O 9 /173. RY*( 1) C 7 0.71 2.46 0.037 19. BD ( 1) C 8 - O 9 /195. RY*( 1) C 8 0.64 2.22 0.034 19. BD ( 1) C 8 - O 9 /328. BD*( 1) C 3 - C 4 1.48 1.49 0.042 19. BD ( 1) C 8 - O 9 /330. BD*( 1) C 3 - C 8 0.75 1.45 0.030 19. BD ( 1) C 8 - O 9 /336. BD*( 1) C 6 - C 7 1.51 1.48 0.042 19. BD ( 1) C 8 - O 9 /338. BD*( 1) C 7 - C 8 1.19 1.47 0.038 20. BD ( 1) O 9 - H 10 /195. RY*( 1) C 8 3.26 2.02 0.073 20. BD ( 1) O 9 - H 10 /330. BD*( 1) C 3 - C 8 5.19 1.25 0.072 21. BD ( 1) C 11 - H 12 /173. RY*( 1) C 7 1.29 2.07 0.046 21. BD ( 1) C 11 - H 12 /271. RY*( 1) O 13 0.85 1.43 0.031 21. BD ( 1) C 11 - H 12 /338. BD*( 1) C 7 - C 8 3.54 1.08 0.056 22. BD ( 1) C 11 - O 13 /173. RY*( 1) C 7 0.63 2.59 0.036 22. BD ( 1) C 11 - O 13 /174. RY*( 2) C 7 1.21 2.58 0.050 22. BD ( 1) C 11 - O 13 /244. RY*( 1) C 11 1.16 2.25 0.046 22. BD ( 1) C 11 - O 13 /336. BD*( 1) C 6 - C 7 1.39 1.61 0.042 22. BD ( 1) C 11 - O 13 /340. BD*( 1) C 7 - C 11 0.98 1.53 0.035 23. BD ( 2) C 11 - O 13 /339. BD*( 2) C 7 - C 8 3.98 0.40 0.040 24. CR ( 1) C 1 /314. RY*( 2) H 18 0.64 12.19 0.079 24. CR ( 1) C 1 /323. BD*( 1) C 1 - O 2 1.49 10.39 0.111 24. CR ( 1) C 1 /327. BD*( 1) O 2 - C 3 1.09 10.47 0.096 25. CR ( 1) O 2 / 41. RY*( 1) C 1 0.81 20.10 0.114 25. CR ( 1) O 2 / 43. RY*( 3) C 1 0.50 19.81 0.089 25. CR ( 1) O 2 / 85. RY*( 1) C 3 1.71 20.41 0.167 25. CR ( 1) O 2 / 86. RY*( 2) C 3 0.56 20.49 0.095 25. CR ( 1) O 2 /328. BD*( 1) C 3 - C 4 0.60 19.52 0.097 26. CR ( 1) C 3 /108. RY*( 2) C 4 1.29 11.65 0.109 26. CR ( 1) C 3 /196. RY*( 2) C 8 1.73 11.84 0.128 26. CR ( 1) C 3 /323. BD*( 1) C 1 - O 2 1.18 10.39 0.099 26. CR ( 1) C 3 /327. BD*( 1) O 2 - C 3 0.83 10.47 0.084 26. CR ( 1) C 3 /328. BD*( 1) C 3 - C 4 0.92 10.67 0.089 26. CR ( 1) C 3 /330. BD*( 1) C 3 - C 8 0.58 10.63 0.071 26. CR ( 1) C 3 /331. BD*( 1) C 4 - C 5 0.68 10.66 0.076 26. CR ( 1) C 3 /338. BD*( 1) C 7 - C 8 0.67 10.65 0.076 26. CR ( 1) C 3 /341. BD*( 1) C 8 - O 9 0.56 10.49 0.069 27. CR ( 1) C 4 / 85. RY*( 1) C 3 2.24 11.50 0.143 27. CR ( 1) C 4 /130. RY*( 2) C 5 1.53 11.28 0.117 27. CR ( 1) C 4 /327. BD*( 1) O 2 - C 3 0.78 10.40 0.081 27. CR ( 1) C 4 /330. BD*( 1) C 3 - C 8 0.74 10.56 0.080 27. CR ( 1) C 4 /333. BD*( 1) C 5 - C 6 0.70 10.64 0.078 28. CR ( 1) C 5 /108. RY*( 2) C 4 1.10 11.57 0.101 28. CR ( 1) C 5 /151. RY*( 1) C 6 0.60 11.43 0.074 28. CR ( 1) C 5 /152. RY*( 2) C 6 0.95 11.05 0.092 28. CR ( 1) C 5 /328. BD*( 1) C 3 - C 4 0.69 10.59 0.077 28. CR ( 1) C 5 /336. BD*( 1) C 6 - C 7 0.72 10.58 0.078 29. CR ( 1) C 6 /130. RY*( 2) C 5 1.54 11.27 0.118 29. CR ( 1) C 6 /173. RY*( 1) C 7 1.47 11.56 0.117 29. CR ( 1) C 6 /331. BD*( 1) C 4 - C 5 0.76 10.59 0.080 29. CR ( 1) C 6 /338. BD*( 1) C 7 - C 8 0.75 10.57 0.080 29. CR ( 1) C 6 /340. BD*( 1) C 7 - C 11 0.69 10.50 0.077 30. CR ( 1) C 7 /152. RY*( 2) C 6 1.59 11.06 0.118 30. CR ( 1) C 7 /195. RY*( 1) C 8 1.44 11.33 0.114 30. CR ( 1) C 7 /196. RY*( 2) C 8 0.58 11.77 0.074 30. CR ( 1) C 7 /330. BD*( 1) C 3 - C 8 0.66 10.57 0.075 30. CR ( 1) C 7 /333. BD*( 1) C 5 - C 6 0.64 10.64 0.074 30. CR ( 1) C 7 /341. BD*( 1) C 8 - O 9 0.68 10.43 0.075 31. CR ( 1) C 8 / 86. RY*( 2) C 3 1.47 11.65 0.117 31. CR ( 1) C 8 /174. RY*( 2) C 7 1.72 11.64 0.126 31. CR ( 1) C 8 /328. BD*( 1) C 3 - C 4 0.79 10.68 0.082 31. CR ( 1) C 8 /330. BD*( 1) C 3 - C 8 0.57 10.64 0.070 31. CR ( 1) C 8 /336. BD*( 1) C 6 - C 7 0.77 10.66 0.081 31. CR ( 1) C 8 /338. BD*( 1) C 7 - C 8 0.87 10.66 0.087 31. CR ( 1) C 8 /340. BD*( 1) C 7 - C 11 0.61 10.58 0.073 31. CR ( 1) C 8 /341. BD*( 1) C 8 - O 9 0.78 10.50 0.081 32. CR ( 1) O 9 /195. RY*( 1) C 8 2.66 20.21 0.207 32. CR ( 1) O 9 /239. RY*( 1) H 10 1.14 20.88 0.138 33. CR ( 1) C 11 /173. RY*( 1) C 7 0.77 11.67 0.085 33. CR ( 1) C 11 /174. RY*( 2) C 7 0.55 11.66 0.071 33. CR ( 1) C 11 /336. BD*( 1) C 6 - C 7 0.66 10.69 0.076 33. CR ( 1) C 11 /338. BD*( 1) C 7 - C 8 0.54 10.68 0.068 34. CR ( 1) O 13 /244. RY*( 1) C 11 5.21 20.07 0.289 35. LP ( 1) O 2 / 41. RY*( 1) C 1 2.17 1.69 0.055 35. LP ( 1) O 2 / 85. RY*( 1) C 3 1.85 2.00 0.055 35. LP ( 1) O 2 /324. BD*( 1) C 1 - H 17 0.74 0.92 0.023 35. LP ( 1) O 2 /325. BD*( 1) C 1 - H 18 3.07 0.94 0.048 35. LP ( 1) O 2 /326. BD*( 1) C 1 - H 19 0.74 0.92 0.023 35. LP ( 1) O 2 /328. BD*( 1) C 3 - C 4 6.97 1.11 0.079 35. LP ( 1) O 2 /330. BD*( 1) C 3 - C 8 1.26 1.07 0.033 36. LP ( 2) O 2 / 42. RY*( 2) C 1 1.67 1.92 0.053 36. LP ( 2) O 2 / 87. RY*( 3) C 3 1.55 2.16 0.054 36. LP ( 2) O 2 /324. BD*( 1) C 1 - H 17 5.64 0.69 0.058 36. LP ( 2) O 2 /326. BD*( 1) C 1 - H 19 5.64 0.69 0.058 36. LP ( 2) O 2 /329. BD*( 2) C 3 - C 4 30.63 0.34 0.095 37. LP ( 1) O 9 /195. RY*( 1) C 8 2.94 1.88 0.067 37. LP ( 1) O 9 /198. RY*( 4) C 8 0.62 2.39 0.035 37. LP ( 1) O 9 /239. RY*( 1) H 10 1.43 2.54 0.054 37. LP ( 1) O 9 /330. BD*( 1) C 3 - C 8 0.81 1.11 0.027 37. LP ( 1) O 9 /338. BD*( 1) C 7 - C 8 6.74 1.13 0.078 38. LP ( 2) O 9 /197. RY*( 3) C 8 1.14 2.14 0.046 38. LP ( 2) O 9 /204. RY*( 10) C 8 1.15 1.50 0.039 38. LP ( 2) O 9 /240. RY*( 2) H 10 0.74 2.29 0.039 38. LP ( 2) O 9 /339. BD*( 2) C 7 - C 8 37.97 0.33 0.106 39. LP ( 1) O 13 /244. RY*( 1) C 11 11.93 1.89 0.134 39. LP ( 1) O 13 /253. RY*( 10) C 11 0.53 3.46 0.039 39. LP ( 1) O 13 /259. RY*( 16) C 11 1.01 3.24 0.051 39. LP ( 1) O 13 /340. BD*( 1) C 7 - C 11 2.66 1.17 0.050 39. LP ( 1) O 13 /342. BD*( 1) O 9 - H 10 2.86 1.10 0.050 40. LP ( 2) O 13 /244. RY*( 1) C 11 0.70 1.49 0.030 40. LP ( 2) O 13 /245. RY*( 2) C 11 1.77 1.89 0.053 40. LP ( 2) O 13 /254. RY*( 11) C 11 0.53 1.99 0.030 40. LP ( 2) O 13 /340. BD*( 1) C 7 - C 11 13.10 0.77 0.092 40. LP ( 2) O 13 /342. BD*( 1) O 9 - H 10 16.55 0.71 0.098 40. LP ( 2) O 13 /343. BD*( 1) C 11 - H 12 20.48 0.66 0.106 329. BD*( 2) C 3 - C 4 / 89. RY*( 5) C 3 1.28 0.92 0.072 329. BD*( 2) C 3 - C 4 /109. RY*( 3) C 4 0.84 0.51 0.043 329. BD*( 2) C 3 - C 4 /131. RY*( 3) C 5 0.51 0.49 0.033 329. BD*( 2) C 3 - C 4 /334. BD*( 2) C 5 - C 6 237.16 0.01 0.079 334. BD*( 2) C 5 - C 6 /109. RY*( 3) C 4 0.50 0.50 0.036 334. BD*( 2) C 5 - C 6 /131. RY*( 3) C 5 1.70 0.48 0.065 334. BD*( 2) C 5 - C 6 /153. RY*( 3) C 6 2.45 0.50 0.080 339. BD*( 2) C 7 - C 8 /180. RY*( 8) C 7 0.58 1.41 0.054 339. BD*( 2) C 7 - C 8 /201. RY*( 7) C 8 0.66 2.18 0.072 339. BD*( 2) C 7 - C 8 /217. RY*( 1) O 9 1.04 0.58 0.047 339. BD*( 2) C 7 - C 8 /334. BD*( 2) C 5 - C 6 163.30 0.02 0.077 345. BD*( 2) C 11 - O 13 /247. RY*( 4) C 11 0.71 1.83 0.106 345. BD*( 2) C 11 - O 13 /272. RY*( 2) O 13 1.06 0.44 0.064 345. BD*( 2) C 11 - O 13 /339. BD*( 2) C 7 - C 8 90.56 0.03 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O3) 1. BD ( 1) C 1 - O 2 1.99249 -0.83376 330(v),85(v),86(v) 2. BD ( 1) C 1 - H 17 1.99417 -0.54272 63(v) 3. BD ( 1) C 1 - H 18 1.99133 -0.53785 327(v),65(v) 4. BD ( 1) C 1 - H 19 1.99417 -0.54272 63(v) 5. BD ( 1) O 2 - C 3 1.99072 -0.91450 43(v),338(v),328(g),331(v) 195(v) 6. BD ( 1) C 3 - C 4 1.97836 -0.73254 330(g),341(v),331(g),335(v) 195(v),129(v),130(v),332(g) 327(g),196(v),64(v) 7. BD ( 2) C 3 - C 4 1.69346 -0.27975 339(v),334(v),131(v),63(v) 8. BD ( 1) C 3 - C 8 1.97060 -0.71330 328(g),323(v),338(g),340(v) 332(v),173(v),342(v),108(v) 107(v),64(v),341(g),327(g) 9. BD ( 1) C 4 - C 5 1.97450 -0.70515 327(v),337(v),333(g),328(g) 86(v),152(v),332(g),335(g) 151(v) 10. BD ( 1) C 4 - H 16 1.97554 -0.53818 330(v),333(v),85(v),129(v) 327(v),133(v),331(g),328(g) 91(v) 11. BD ( 1) C 5 - C 6 1.97869 -0.72160 340(v),336(g),331(g),174(v) 332(v),107(v),337(g),335(g) 108(v) 12. BD ( 2) C 5 - C 6 1.73196 -0.26888 329(v),339(v),109(v),175(v) 13. BD ( 1) C 5 - H 15 1.97882 -0.52605 336(v),328(v),151(v),107(v) 333(g),331(g),293(r) 14. BD ( 1) C 6 - C 7 1.97113 -0.70265 341(v),338(g),333(g),335(v) 340(g),344(v),130(v),129(v) 196(v),337(g),248(v),203(v) 15. BD ( 1) C 6 - H 14 1.97774 -0.53169 338(v),331(v),129(v),173(v) 333(g),132(v),179(v),336(g) 174(v),298(r) 16. BD ( 1) C 7 - C 8 1.97249 -0.71724 336(g),330(g),327(v),85(v) 337(v),340(g),343(v),151(v) 244(v),341(g),218(v) 17. BD ( 2) C 7 - C 8 1.61398 -0.27169 345(v),334(v),329(v),339(g) 217(v),251(v),153(v),156(v) 18. BD ( 1) C 7 - C 11 1.98155 -0.70004 336(g),330(v),333(v),338(g) 151(v),271(v),344(g),195(v) 196(v) 19. BD ( 1) C 8 - O 9 1.99296 -0.94067 336(v),328(v),338(g),330(g) 173(v),195(g),85(v) 20. BD ( 1) O 9 - H 10 1.98531 -0.73939 330(v),195(v) 21. BD ( 1) C 11 - H 12 1.98800 -0.55157 338(v),173(v),271(v) 22. BD ( 1) C 11 - O 13 1.99546 -1.07227 336(v),174(v),244(g),340(g) 173(v) 23. BD ( 2) C 11 - O 13 1.98088 -0.39840 339(v) 24. CR ( 1) C 1 1.99925 -10.11134 323(g),327(v),314(v) 25. CR ( 1) O 2 1.99970 -18.96645 85(v),41(v),328(v),86(v) 43(v) 26. CR ( 1) C 3 1.99874 -10.11569 196(v),108(v),323(v),328(g) 327(g),331(v),338(v),330(g) 341(v) 27. CR ( 1) C 4 1.99908 -10.04986 85(v),130(v),327(v),330(v) 333(v) 28. CR ( 1) C 5 1.99917 -10.03970 108(v),152(v),336(v),328(v) 151(v) 29. CR ( 1) C 6 1.99910 -10.04335 130(v),173(v),331(v),338(v) 340(v) 30. CR ( 1) C 7 1.99893 -10.05189 152(v),195(v),341(v),330(v) 333(v),196(v) 31. CR ( 1) C 8 1.99875 -10.12474 174(v),86(v),338(g),328(v) 341(g),336(v),340(v),330(g) 32. CR ( 1) O 9 1.99973 -18.93164 195(v),239(v) 33. CR ( 1) C 11 1.99932 -10.14718 173(v),336(v),174(v),338(v) 34. CR ( 1) O 13 1.99975 -18.89046 244(v) 35. LP ( 1) O 2 1.96287 -0.55604 328(v),325(v),41(v),85(v) 330(v),324(v),326(v) 36. LP ( 2) O 2 1.83833 -0.32482 329(v),324(v),326(v),42(v) 87(v) 37. LP ( 1) O 9 1.97625 -0.59495 338(v),195(v),239(v),330(v) 198(v) 38. LP ( 2) O 9 1.80880 -0.32231 339(v),204(v),197(v),240(v) 39. LP ( 1) O 13 1.97820 -0.70895 244(v),342(r),340(v),259(v) 253(v) 40. LP ( 2) O 13 1.86849 -0.31344 343(v),342(r),340(v),245(v) 244(v),254(v) 41. RY*( 1) C 1 0.00268 1.13634 42. RY*( 2) C 1 0.00193 1.59385 43. RY*( 3) C 1 0.00155 0.84668 44. RY*( 4) C 1 0.00038 1.82236 45. RY*( 5) C 1 0.00030 0.64456 46. RY*( 6) C 1 0.00013 1.55929 47. RY*( 7) C 1 0.00003 2.13243 48. RY*( 8) C 1 0.00003 1.24131 49. RY*( 9) C 1 0.00000 1.75319 50. RY*( 10) C 1 0.00001 1.31106 51. RY*( 11) C 1 0.00000 1.98727 52. RY*( 12) C 1 0.00000 2.83206 53. RY*( 13) C 1 0.00000 1.71386 54. RY*( 14) C 1 0.00000 2.85253 55. RY*( 15) C 1 0.00000 22.38125 56. RY*( 16) C 1 0.00001 2.70405 57. RY*( 17) C 1 0.00000 2.12149 58. RY*( 18) C 1 0.00000 2.36313 59. RY*( 19) C 1 0.00001 1.25009 60. RY*( 20) C 1 0.00000 3.05681 61. RY*( 21) C 1 0.00000 2.54823 62. RY*( 22) C 1 0.00000 2.78335 63. RY*( 1) O 2 0.00405 0.78371 64. RY*( 2) O 2 0.00396 0.81825 65. RY*( 3) O 2 0.00126 1.43408 66. RY*( 4) O 2 0.00088 1.17333 67. RY*( 5) O 2 0.00030 1.66535 68. RY*( 6) O 2 0.00022 0.91227 69. RY*( 7) O 2 0.00016 1.81423 70. RY*( 8) O 2 0.00012 5.26408 71. RY*( 9) O 2 0.00009 2.30130 72. RY*( 10) O 2 0.00005 2.14439 73. RY*( 11) O 2 0.00005 2.75223 74. RY*( 12) O 2 0.00003 2.52819 75. RY*( 13) O 2 0.00001 4.75191 76. RY*( 14) O 2 0.00001 6.60598 77. RY*( 15) O 2 0.00002 1.89240 78. RY*( 16) O 2 0.00000 49.36060 79. RY*( 17) O 2 0.00000 4.86854 80. RY*( 18) O 2 0.00000 6.67760 81. RY*( 19) O 2 0.00001 2.68416 82. RY*( 20) O 2 0.00000 6.34442 83. RY*( 21) O 2 0.00000 2.88720 84. RY*( 22) O 2 0.00000 6.71435 85. RY*( 1) C 3 0.00677 1.44850 86. RY*( 2) C 3 0.00366 1.52223 87. RY*( 3) C 3 0.00173 1.83771 88. RY*( 4) C 3 0.00139 1.59700 89. RY*( 5) C 3 0.00081 0.93560 90. RY*( 6) C 3 0.00063 2.72460 91. RY*( 7) C 3 0.00043 2.15658 92. RY*( 8) C 3 0.00038 3.31232 93. RY*( 9) C 3 0.00035 2.09919 94. RY*( 10) C 3 0.00022 2.10576 95. RY*( 11) C 3 0.00011 1.82497 96. RY*( 12) C 3 0.00011 2.83686 97. RY*( 13) C 3 0.00007 1.39226 98. RY*( 14) C 3 0.00007 3.17405 99. RY*( 15) C 3 0.00005 4.13935 100. RY*( 16) C 3 0.00004 5.76641 101. RY*( 17) C 3 0.00001 12.01505 102. RY*( 18) C 3 0.00001 2.12858 103. RY*( 19) C 3 0.00001 3.29388 104. RY*( 20) C 3 0.00000 2.79527 105. RY*( 21) C 3 0.00000 2.06451 106. RY*( 22) C 3 0.00001 3.19057 107. RY*( 1) C 4 0.00489 1.34038 108. RY*( 2) C 4 0.00168 1.53484 109. RY*( 3) C 4 0.00145 0.51781 110. RY*( 4) C 4 0.00087 2.03319 111. RY*( 5) C 4 0.00049 1.16684 112. RY*( 6) C 4 0.00048 2.03390 113. RY*( 7) C 4 0.00028 1.72729 114. RY*( 8) C 4 0.00024 0.81139 115. RY*( 9) C 4 0.00018 1.01803 116. RY*( 10) C 4 0.00010 2.85455 117. RY*( 11) C 4 0.00007 2.71983 118. RY*( 12) C 4 0.00005 4.21152 119. RY*( 13) C 4 0.00001 2.89908 120. RY*( 14) C 4 0.00002 3.69256 121. RY*( 15) C 4 0.00001 2.08186 122. RY*( 16) C 4 0.00001 2.58084 123. RY*( 17) C 4 0.00000 0.84890 124. RY*( 18) C 4 0.00001 2.78378 125. RY*( 19) C 4 0.00001 2.12659 126. RY*( 20) C 4 0.00000 2.83105 127. RY*( 21) C 4 0.00000 18.02386 128. RY*( 22) C 4 0.00000 3.53338 129. RY*( 1) C 5 0.00629 1.24182 130. RY*( 2) C 5 0.00236 1.22899 131. RY*( 3) C 5 0.00115 0.49775 132. RY*( 4) C 5 0.00057 1.93934 133. RY*( 5) C 5 0.00047 2.08755 134. RY*( 6) C 5 0.00038 3.09610 135. RY*( 7) C 5 0.00028 1.72514 136. RY*( 8) C 5 0.00012 1.61097 137. RY*( 9) C 5 0.00007 1.87637 138. RY*( 10) C 5 0.00004 3.70071 139. RY*( 11) C 5 0.00004 2.90050 140. RY*( 12) C 5 0.00003 2.51919 141. RY*( 13) C 5 0.00003 2.18706 142. RY*( 14) C 5 0.00003 1.15842 143. RY*( 15) C 5 0.00000 0.37132 144. RY*( 16) C 5 0.00000 2.77836 145. RY*( 17) C 5 0.00000 1.34303 146. RY*( 18) C 5 0.00000 3.07046 147. RY*( 19) C 5 0.00000 17.25284 148. RY*( 20) C 5 0.00001 2.72409 149. RY*( 21) C 5 0.00000 3.35024 150. RY*( 22) C 5 0.00000 3.42603 151. RY*( 1) C 6 0.00626 1.38826 152. RY*( 2) C 6 0.00250 1.00777 153. RY*( 3) C 6 0.00112 0.51714 154. RY*( 4) C 6 0.00077 1.90636 155. RY*( 5) C 6 0.00054 2.05901 156. RY*( 6) C 6 0.00050 2.41363 157. RY*( 7) C 6 0.00020 2.47785 158. RY*( 8) C 6 0.00017 2.22846 159. RY*( 9) C 6 0.00015 1.10034 160. RY*( 10) C 6 0.00010 2.58709 161. RY*( 11) C 6 0.00007 1.94704 162. RY*( 12) C 6 0.00004 1.99163 163. RY*( 13) C 6 0.00004 2.37229 164. RY*( 14) C 6 0.00002 1.41261 165. RY*( 15) C 6 0.00002 3.17263 166. RY*( 16) C 6 0.00000 3.30203 167. RY*( 17) C 6 0.00001 2.91101 168. RY*( 18) C 6 0.00000 2.83622 169. RY*( 19) C 6 0.00000 18.22602 170. RY*( 20) C 6 0.00001 2.81030 171. RY*( 21) C 6 0.00000 0.80384 172. RY*( 22) C 6 0.00000 3.36191 173. RY*( 1) C 7 0.00616 1.52038 174. RY*( 2) C 7 0.00412 1.51138 175. RY*( 3) C 7 0.00115 1.05588 176. RY*( 4) C 7 0.00100 1.64126 177. RY*( 5) C 7 0.00060 2.32769 178. RY*( 6) C 7 0.00042 1.19175 179. RY*( 7) C 7 0.00039 3.14925 180. RY*( 8) C 7 0.00036 1.41158 181. RY*( 9) C 7 0.00016 2.61942 182. RY*( 10) C 7 0.00011 3.40619 183. RY*( 11) C 7 0.00010 2.85306 184. RY*( 12) C 7 0.00008 2.38007 185. RY*( 13) C 7 0.00007 3.78382 186. RY*( 14) C 7 0.00005 3.72031 187. RY*( 15) C 7 0.00003 2.19594 188. RY*( 16) C 7 0.00003 3.04282 189. RY*( 17) C 7 0.00002 1.09761 190. RY*( 18) C 7 0.00001 0.83958 191. RY*( 19) C 7 0.00001 17.64100 192. RY*( 20) C 7 0.00002 2.43211 193. RY*( 21) C 7 0.00000 2.81766 194. RY*( 22) C 7 0.00000 3.06362 195. RY*( 1) C 8 0.00799 1.28094 196. RY*( 2) C 8 0.00333 1.72110 197. RY*( 3) C 8 0.00175 1.81765 198. RY*( 4) C 8 0.00144 1.79323 199. RY*( 5) C 8 0.00071 2.16256 200. RY*( 6) C 8 0.00060 2.58250 201. RY*( 7) C 8 0.00056 2.18446 202. RY*( 8) C 8 0.00039 2.89561 203. RY*( 9) C 8 0.00037 3.03221 204. RY*( 10) C 8 0.00018 1.17958 205. RY*( 11) C 8 0.00010 2.08993 206. RY*( 12) C 8 0.00010 2.15873 207. RY*( 13) C 8 0.00009 2.73052 208. RY*( 14) C 8 0.00005 2.59149 209. RY*( 15) C 8 0.00004 7.09256 210. RY*( 16) C 8 0.00003 1.12420 211. RY*( 17) C 8 0.00002 2.31004 212. RY*( 18) C 8 0.00002 2.29611 213. RY*( 19) C 8 0.00001 1.55638 214. RY*( 20) C 8 0.00000 2.82201 215. RY*( 21) C 8 0.00001 13.55327 216. RY*( 22) C 8 0.00000 3.26571 217. RY*( 1) O 9 0.00302 0.58961 218. RY*( 2) O 9 0.00195 1.15063 219. RY*( 3) O 9 0.00050 1.05928 220. RY*( 4) O 9 0.00022 1.51549 221. RY*( 5) O 9 0.00018 2.24240 222. RY*( 6) O 9 0.00012 1.41723 223. RY*( 7) O 9 0.00011 2.19536 224. RY*( 8) O 9 0.00006 2.09270 225. RY*( 9) O 9 0.00006 2.72543 226. RY*( 10) O 9 0.00002 1.52793 227. RY*( 11) O 9 0.00003 3.03936 228. RY*( 12) O 9 0.00001 1.44641 229. RY*( 13) O 9 0.00000 49.59974 230. RY*( 14) O 9 0.00001 6.08461 231. RY*( 15) O 9 0.00000 4.89475 232. RY*( 16) O 9 0.00000 6.60203 233. RY*( 17) O 9 0.00000 1.76636 234. RY*( 18) O 9 0.00000 6.58138 235. RY*( 19) O 9 0.00001 5.14122 236. RY*( 20) O 9 0.00000 6.65557 237. RY*( 21) O 9 0.00001 3.00598 238. RY*( 22) O 9 0.00000 6.71504 239. RY*( 1) H 10 0.00315 1.94810 240. RY*( 2) H 10 0.00055 1.96660 241. RY*( 3) H 10 0.00034 2.32796 242. RY*( 4) H 10 0.00021 2.67191 243. RY*( 5) H 10 0.00004 1.85517 244. RY*( 1) C 11 0.01095 1.17901 245. RY*( 2) C 11 0.00413 1.57474 246. RY*( 3) C 11 0.00203 1.28053 247. RY*( 4) C 11 0.00136 1.80566 248. RY*( 5) C 11 0.00051 2.47276 249. RY*( 6) C 11 0.00035 1.88962 250. RY*( 7) C 11 0.00023 2.17307 251. RY*( 8) C 11 0.00018 1.04640 252. RY*( 9) C 11 0.00007 1.18180 253. RY*( 10) C 11 0.00007 2.74647 254. RY*( 11) C 11 0.00004 1.67893 255. RY*( 12) C 11 0.00003 1.35771 256. RY*( 13) C 11 0.00002 2.10382 257. RY*( 14) C 11 0.00002 4.96007 258. RY*( 15) C 11 0.00000 3.23465 259. RY*( 16) C 11 0.00001 2.53336 260. RY*( 17) C 11 0.00001 0.76831 261. RY*( 18) C 11 0.00000 1.26205 262. RY*( 19) C 11 0.00001 1.77623 263. RY*( 20) C 11 0.00000 17.79983 264. RY*( 21) C 11 0.00000 3.56520 265. RY*( 22) C 11 0.00000 2.19734 266. RY*( 1) H 12 0.00257 0.50033 267. RY*( 2) H 12 0.00016 2.21924 268. RY*( 3) H 12 0.00009 2.56046 269. RY*( 4) H 12 0.00010 1.85424 270. RY*( 5) H 12 0.00003 2.81827 271. RY*( 1) O 13 0.00323 0.87565 272. RY*( 2) O 13 0.00212 0.42468 273. RY*( 3) O 13 0.00079 1.12741 274. RY*( 4) O 13 0.00013 1.70739 275. RY*( 5) O 13 0.00010 1.77972 276. RY*( 6) O 13 0.00009 1.72116 277. RY*( 7) O 13 0.00008 2.44667 278. RY*( 8) O 13 0.00004 1.81366 279. RY*( 9) O 13 0.00001 4.94765 280. RY*( 10) O 13 0.00001 1.49364 281. RY*( 11) O 13 0.00002 2.03187 282. RY*( 12) O 13 0.00001 4.75399 283. RY*( 13) O 13 0.00000 49.17239 284. RY*( 14) O 13 0.00000 6.69463 285. RY*( 15) O 13 0.00000 4.82537 286. RY*( 16) O 13 0.00000 6.57935 287. RY*( 17) O 13 0.00000 1.81962 288. RY*( 18) O 13 0.00000 6.76714 289. RY*( 19) O 13 0.00001 1.47274 290. RY*( 20) O 13 0.00000 6.80433 291. RY*( 21) O 13 0.00000 1.20190 292. RY*( 22) O 13 0.00000 6.68160 293. RY*( 1) H 14 0.00095 1.38978 294. RY*( 2) H 14 0.00020 1.93490 295. RY*( 3) H 14 0.00017 1.91449 296. RY*( 4) H 14 0.00004 2.59319 297. RY*( 5) H 14 0.00003 2.63060 298. RY*( 1) H 15 0.00064 1.17683 299. RY*( 2) H 15 0.00022 1.91445 300. RY*( 3) H 15 0.00017 2.11409 301. RY*( 4) H 15 0.00003 2.67635 302. RY*( 5) H 15 0.00004 2.57272 303. RY*( 1) H 16 0.00076 1.17610 304. RY*( 2) H 16 0.00024 1.94061 305. RY*( 3) H 16 0.00016 1.94579 306. RY*( 4) H 16 0.00006 2.76091 307. RY*( 5) H 16 0.00004 2.64573 308. RY*( 1) H 17 0.00153 0.56570 309. RY*( 2) H 17 0.00022 2.10718 310. RY*( 3) H 17 0.00011 1.90657 311. RY*( 4) H 17 0.00009 2.00055 312. RY*( 5) H 17 0.00004 2.78512 313. RY*( 1) H 18 0.00037 0.60547 314. RY*( 2) H 18 0.00016 2.07751 315. RY*( 3) H 18 0.00012 1.80884 316. RY*( 4) H 18 0.00006 2.10860 317. RY*( 5) H 18 0.00002 2.64399 318. RY*( 1) H 19 0.00153 0.56570 319. RY*( 2) H 19 0.00022 2.10718 320. RY*( 3) H 19 0.00011 1.90657 321. RY*( 4) H 19 0.00009 2.00055 322. RY*( 5) H 19 0.00004 2.78512 323. BD*( 1) C 1 - O 2 0.00890 0.27454 324. BD*( 1) C 1 - H 17 0.01898 0.36119 325. BD*( 1) C 1 - H 18 0.00934 0.38323 326. BD*( 1) C 1 - H 19 0.01898 0.36119 327. BD*( 1) O 2 - C 3 0.02594 0.35442 328. BD*( 1) C 3 - C 4 0.02506 0.55399 329. BD*( 2) C 3 - C 4 0.35844 0.01110 339(v),334(v),89(g),109(g) 131(v) 330. BD*( 1) C 3 - C 8 0.03510 0.51428 331. BD*( 1) C 4 - C 5 0.01470 0.54523 332. BD*( 1) C 4 - H 16 0.01311 0.42091 333. BD*( 1) C 5 - C 6 0.01391 0.58594 334. BD*( 2) C 5 - C 6 0.30044 0.02198 329(v),339(v),153(g),131(g) 335. BD*( 1) C 5 - H 15 0.01403 0.42332 336. BD*( 1) C 6 - C 7 0.02011 0.53879 337. BD*( 1) C 6 - H 14 0.01493 0.42061 338. BD*( 1) C 7 - C 8 0.03252 0.53117 339. BD*( 2) C 7 - C 8 0.43730 0.00525 329(v),334(v),345(v),217(v) 201(g),180(g) 340. BD*( 1) C 7 - C 11 0.04703 0.45937 341. BD*( 1) C 8 - O 9 0.01595 0.37510 342. BD*( 1) O 9 - H 10 0.05156 0.39185 343. BD*( 1) C 11 - H 12 0.05676 0.34800 344. BD*( 1) C 11 - O 13 0.00484 0.55138 345. BD*( 2) C 11 - O 13 0.18157 -0.02017 339(v),272(g),247(g) ------------------------------- Total Lewis 78.12880 ( 97.6610%) Valence non-Lewis 1.71949 ( 2.1494%) Rydberg non-Lewis 0.15171 ( 0.1896%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H8O3\BESSELMAN\15-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C8H8O3 o-vanilin Cs conformer 2\\0,1\C\O,1,1.4199512\C,2,1.35 6277367,1,118.2535346\C,3,1.387008487,2,125.4843068,1,0.,0\C,4,1.40386 2692,3,121.3407209,2,180.,0\C,5,1.374471131,4,119.9028599,3,0.,0\C,6,1 .408208117,5,120.0200258,4,0.,0\C,3,1.414706059,4,119.1939227,5,0.,0\O ,8,1.336308096,3,118.5261834,4,180.,0\H,9,0.987498467,8,106.9550051,3, 180.,0\C,7,1.451005858,8,119.7155814,3,180.,0\H,11,1.104869276,7,115.9 027195,8,180.,0\O,11,1.228139762,7,124.6141548,8,0.,0\H,6,1.084026277, 7,119.0114863,8,180.,0\H,5,1.082315316,6,120.7334824,7,180.,0\H,4,1.08 1291053,3,119.7303198,8,180.,0\H,1,1.094406792,2,111.3402705,3,61.2701 5852,0\H,1,1.087492794,2,105.7548534,3,180.,0\H,1,1.094406792,2,111.34 02705,3,-61.27015852,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-535.49 38069\RMSD=3.287e-09\Dipole=0.998364,0.,-1.3035381\Quadrupole=0.311789 4,-2.6422561,2.3304667,0.,4.5604496,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 6 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 17.3 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 15 15:16:02 2023.