Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269152/Gau-394071.inp" -scrdir="/scratch/webmo-1704971/269152/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 394072. 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 8-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ------------------------------------------- C4H8O3 trans ozonide from trans-2-butene C2 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 5 B6 4 A5 3 D4 0 H 7 B7 5 A6 4 D5 0 H 7 B8 5 A7 4 D6 0 H 7 B9 5 A8 4 D7 0 H 5 B10 4 A9 3 D8 0 H 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50743 B2 1.42249 B3 1.45382 B4 1.42249 B5 1.42529 B6 1.50743 B7 1.09062 B8 1.0903 B9 1.09126 B10 1.09628 B11 1.09628 B12 1.09126 B13 1.09062 B14 1.0903 A1 109.22506 A2 100.51955 A3 100.51955 A4 104.5871 A5 109.22506 A6 109.18711 A7 110.23657 A8 110.17028 A9 109.26359 A10 109.26359 A11 110.17028 A12 109.18711 A13 110.23657 D1 159.5917 D2 -48.17132 D3 39.12007 D4 159.5917 D5 -177.89449 D6 -58.02597 D7 62.9793 D8 -76.94153 D9 -76.94153 D10 62.9793 D11 -177.89449 D12 -58.02597 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507429 3 8 0 1.343158 0.000000 1.975825 4 8 0 1.152657 0.498437 3.328177 5 6 0 0.319833 1.623583 3.075355 6 8 0 -0.569270 1.188836 2.049707 7 6 0 -0.405729 1.998753 4.342300 8 1 0 -1.072137 2.837741 4.138689 9 1 0 -0.993914 1.154986 4.704028 10 1 0 0.308807 2.301176 5.109653 11 1 0 0.930739 2.444773 2.682581 12 1 0 -0.529428 -0.863320 1.927208 13 1 0 0.465369 -0.912522 -0.376279 14 1 0 -1.029344 0.037843 -0.358438 15 1 0 0.541713 0.867796 -0.377131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507429 0.000000 3 O 2.389134 1.422487 0.000000 4 O 3.557221 2.211827 1.453817 0.000000 5 C 3.492294 2.279628 2.211827 1.422487 0.000000 6 O 2.436944 1.425294 2.253036 2.253036 1.425294 7 C 4.797416 3.492294 3.557221 2.389134 1.507429 8 H 5.131374 4.015691 4.308643 3.328510 2.131300 9 H 4.944668 3.541201 3.773458 2.632829 2.144316 10 H 5.612426 4.285649 4.023204 2.671256 2.144207 11 H 3.746923 2.867781 2.578082 2.062587 1.096280 12 H 2.177096 1.096280 2.062587 2.578082 2.867781 13 H 1.091261 2.144207 2.671256 4.023204 4.285649 14 H 1.090623 2.131300 3.328510 4.308643 4.015691 15 H 1.090299 2.144316 2.632829 3.773458 3.541201 6 7 8 9 10 6 O 0.000000 7 C 2.436944 0.000000 8 H 2.708433 1.090623 0.000000 9 H 2.688288 1.090299 1.776904 0.000000 10 H 3.372179 1.091261 1.771349 1.781955 0.000000 11 H 2.056194 2.177096 2.507227 3.074750 2.509601 12 H 2.056194 3.746923 4.345461 3.464106 4.565591 13 H 3.372179 5.612426 6.067399 5.675704 6.359860 14 H 2.708433 5.131374 5.297679 5.184383 6.067399 15 H 2.688288 4.944668 5.184383 5.315901 5.675704 11 12 13 14 15 11 H 0.000000 12 H 3.694070 0.000000 13 H 4.565591 2.509601 0.000000 14 H 4.345461 2.507227 1.771349 0.000000 15 H 3.464106 3.074750 1.781955 1.776904 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008026 -2.176622 0.521375 2 6 0 0.000000 -1.139814 0.095633 3 8 0 -0.364000 -0.629206 -1.181180 4 8 0 0.364000 0.629206 -1.181180 5 6 0 -0.000000 1.139814 0.095633 6 8 0 -0.000000 0.000000 0.951371 7 6 0 1.008026 2.176622 0.521375 8 1 0 0.749401 2.540620 1.516401 9 1 0 2.007561 1.741953 0.548644 10 1 0 0.995629 3.020046 -0.170964 11 1 0 -1.019414 1.540238 0.047824 12 1 0 1.019414 -1.540238 0.047824 13 1 0 -0.995629 -3.020046 -0.170964 14 1 0 -0.749401 -2.540620 1.516401 15 1 0 -2.007561 -1.741953 0.548644 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0246512 2.0899336 1.6848139 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 4 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 **** 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 0.8588500000D+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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.3646667796 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 237 RedAO= T EigKep= 5.12D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) = -382.943112947 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19638 -19.19632 -19.14495 -10.28582 -10.28580 Alpha occ. eigenvalues -- -10.17836 -10.17836 -1.17272 -1.03510 -0.94912 Alpha occ. eigenvalues -- -0.76034 -0.75792 -0.64406 -0.62172 -0.54252 Alpha occ. eigenvalues -- -0.52643 -0.50037 -0.46052 -0.43888 -0.43177 Alpha occ. eigenvalues -- -0.41092 -0.40419 -0.39229 -0.38575 -0.37126 Alpha occ. eigenvalues -- -0.34176 -0.28258 -0.27889 Alpha virt. eigenvalues -- -0.00863 0.00691 0.02352 0.02485 0.03533 Alpha virt. eigenvalues -- 0.04478 0.05650 0.05885 0.06954 0.07213 Alpha virt. eigenvalues -- 0.07983 0.08549 0.08627 0.11381 0.11970 Alpha virt. eigenvalues -- 0.12717 0.15000 0.15060 0.15780 0.17270 Alpha virt. eigenvalues -- 0.17326 0.18618 0.18954 0.20013 0.21635 Alpha virt. eigenvalues -- 0.22466 0.22602 0.24002 0.24306 0.24798 Alpha virt. eigenvalues -- 0.24830 0.25301 0.26216 0.28767 0.30141 Alpha virt. eigenvalues -- 0.31014 0.31058 0.32044 0.33315 0.34974 Alpha virt. eigenvalues -- 0.37420 0.39137 0.42768 0.42838 0.44270 Alpha virt. eigenvalues -- 0.44827 0.47852 0.48134 0.50397 0.51197 Alpha virt. eigenvalues -- 0.52583 0.55693 0.56315 0.56999 0.57956 Alpha virt. eigenvalues -- 0.60559 0.62192 0.63182 0.64219 0.66424 Alpha virt. eigenvalues -- 0.67508 0.69806 0.71961 0.72732 0.76721 Alpha virt. eigenvalues -- 0.77605 0.83904 0.84123 0.90102 0.91067 Alpha virt. eigenvalues -- 0.93448 0.95020 0.97223 0.97393 1.00558 Alpha virt. eigenvalues -- 1.00824 1.04134 1.06965 1.09975 1.10416 Alpha virt. eigenvalues -- 1.11185 1.11991 1.12760 1.16505 1.18089 Alpha virt. eigenvalues -- 1.18598 1.22490 1.24684 1.27181 1.29734 Alpha virt. eigenvalues -- 1.31688 1.33811 1.36044 1.39922 1.43552 Alpha virt. eigenvalues -- 1.44401 1.45305 1.46000 1.48705 1.56659 Alpha virt. eigenvalues -- 1.57868 1.62878 1.65149 1.65553 1.69102 Alpha virt. eigenvalues -- 1.71107 1.78625 1.78907 1.84471 1.85553 Alpha virt. eigenvalues -- 1.86196 1.90899 1.92962 2.01839 2.08653 Alpha virt. eigenvalues -- 2.11075 2.13585 2.14985 2.17410 2.18168 Alpha virt. eigenvalues -- 2.18811 2.21070 2.21340 2.23444 2.24160 Alpha virt. eigenvalues -- 2.30349 2.32368 2.33534 2.35388 2.36173 Alpha virt. eigenvalues -- 2.40489 2.42741 2.45266 2.47561 2.52529 Alpha virt. eigenvalues -- 2.53719 2.58301 2.66405 2.67847 2.69642 Alpha virt. eigenvalues -- 2.70388 2.71532 2.80864 2.81864 2.86006 Alpha virt. eigenvalues -- 2.87421 3.16944 3.18856 3.24586 3.26290 Alpha virt. eigenvalues -- 3.28009 3.29582 3.34812 3.35197 3.35957 Alpha virt. eigenvalues -- 3.38399 3.42504 3.42697 3.46115 3.47065 Alpha virt. eigenvalues -- 3.50531 3.53292 3.57266 3.57819 3.60567 Alpha virt. eigenvalues -- 3.63872 3.69875 3.79145 3.84435 3.88388 Alpha virt. eigenvalues -- 4.05707 4.08132 4.21419 4.22010 4.22983 Alpha virt. eigenvalues -- 4.24228 4.45197 4.47200 4.90396 5.01766 Alpha virt. eigenvalues -- 5.08151 5.11753 5.43080 5.45751 5.47195 Alpha virt. eigenvalues -- 5.60838 5.80232 6.82631 6.92129 6.92550 Alpha virt. eigenvalues -- 7.02851 7.03457 7.06201 7.08080 7.10900 Alpha virt. eigenvalues -- 7.12015 7.16813 7.25336 7.30203 7.33054 Alpha virt. eigenvalues -- 7.51773 7.58387 23.85972 23.94466 24.00835 Alpha virt. eigenvalues -- 24.03690 49.91468 49.95431 50.00960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19638 -19.19632 -19.14495 -10.28582 -10.28580 1 1 C 1S -0.00000 0.00001 0.00000 0.00048 0.00048 2 2S 0.00002 -0.00003 -0.00001 0.00036 0.00037 3 2PX 0.00007 -0.00005 0.00005 0.00008 0.00019 4 2PY 0.00004 0.00003 0.00007 0.00025 0.00024 5 2PZ -0.00005 -0.00003 0.00001 -0.00007 -0.00011 6 3S -0.00009 0.00032 0.00018 0.00041 0.00041 7 3PX -0.00041 0.00029 -0.00026 0.00029 -0.00024 8 3PY -0.00034 -0.00002 -0.00034 -0.00062 -0.00064 9 3PZ 0.00032 0.00014 -0.00007 0.00006 0.00029 10 4S -0.00191 -0.00069 -0.00190 0.00366 0.00234 11 4PX -0.00057 0.00047 -0.00033 0.00020 -0.00043 12 4PY -0.00055 -0.00121 -0.00141 0.00045 -0.00020 13 4PZ 0.00060 0.00061 -0.00014 -0.00052 0.00002 14 5S 0.00386 0.01277 0.00825 0.00168 -0.00166 15 5PX 0.00034 0.00171 0.00143 0.00021 -0.00029 16 5PY 0.00091 0.00267 0.00195 -0.00027 -0.00003 17 5PZ -0.00089 -0.00140 -0.00005 -0.00001 0.00023 18 6D 0 -0.00002 -0.00006 -0.00002 0.00002 -0.00002 19 6D+1 -0.00000 -0.00003 0.00002 0.00001 -0.00001 20 6D-1 0.00005 -0.00002 -0.00005 0.00002 0.00001 21 6D+2 0.00002 -0.00005 0.00001 0.00006 0.00002 22 6D-2 -0.00002 0.00000 0.00000 0.00000 -0.00001 23 7D 0 0.00027 0.00033 0.00010 0.00051 0.00090 24 7D+1 0.00019 0.00009 -0.00007 0.00012 0.00054 25 7D-1 -0.00025 0.00001 0.00043 0.00046 0.00031 26 7D+2 -0.00016 0.00055 -0.00005 -0.00000 -0.00039 27 7D-2 -0.00028 0.00017 -0.00018 -0.00040 -0.00067 28 2 C 1S 0.00001 0.00003 0.00002 0.39822 0.39820 29 2S -0.00004 -0.00013 -0.00009 0.32743 0.32753 30 2PX 0.00004 -0.00003 0.00001 -0.00040 -0.00033 31 2PY -0.00008 -0.00005 -0.00010 0.00066 0.00050 32 2PZ 0.00004 0.00006 -0.00001 -0.00011 -0.00006 33 3S -0.00043 0.00049 -0.00024 0.01489 0.01334 34 3PX -0.00036 -0.00001 -0.00001 0.00127 0.00092 35 3PY 0.00046 0.00074 0.00126 0.00022 0.00012 36 3PZ -0.00075 -0.00110 0.00072 -0.00009 -0.00037 37 4S 0.00841 0.00524 0.01084 -0.01197 -0.00555 38 4PX -0.00135 -0.00189 -0.00172 0.00329 0.00263 39 4PY 0.00114 0.00209 0.00402 -0.00275 -0.00064 40 4PZ -0.00203 -0.00190 0.00157 0.00038 -0.00011 41 5S -0.00572 -0.01665 -0.00925 -0.00906 0.00159 42 5PX 0.00205 0.00312 0.00206 0.00034 -0.00160 43 5PY 0.00009 0.00081 0.00089 -0.00093 -0.00088 44 5PZ 0.00079 -0.00061 -0.00145 -0.00121 0.00028 45 6D 0 0.00005 0.00004 0.00000 -0.00008 -0.00003 46 6D+1 0.00003 0.00002 0.00001 0.00005 0.00004 47 6D-1 0.00003 -0.00014 0.00010 -0.00002 -0.00007 48 6D+2 0.00006 -0.00011 -0.00004 -0.00026 0.00005 49 6D-2 -0.00010 0.00006 0.00000 -0.00006 -0.00007 50 7D 0 0.00033 0.00052 -0.00018 -0.00030 -0.00064 51 7D+1 0.00007 0.00014 0.00014 -0.00008 -0.00014 52 7D-1 -0.00078 -0.00001 0.00052 0.00057 0.00005 53 7D+2 -0.00059 0.00051 -0.00074 0.00233 0.00037 54 7D-2 0.00049 -0.00074 0.00004 -0.00136 -0.00082 55 3 O 1S 0.38986 0.38986 0.00000 -0.00002 -0.00002 56 2S 0.33214 0.33212 -0.00002 -0.00010 -0.00005 57 2PX 0.00064 0.00064 0.00002 0.00002 0.00004 58 2PY 0.00038 0.00044 0.00001 -0.00007 -0.00004 59 2PZ 0.00067 0.00067 0.00001 0.00010 0.00012 60 3S 0.01004 0.01071 0.00027 0.00101 0.00058 61 3PX -0.00008 -0.00021 -0.00009 0.00011 0.00003 62 3PY 0.00017 -0.00029 -0.00003 0.00012 -0.00007 63 3PZ 0.00003 0.00007 -0.00001 0.00017 -0.00004 64 4S -0.00934 -0.01393 -0.00196 -0.00091 -0.00085 65 4PX -0.00068 -0.00215 0.00018 -0.00038 -0.00084 66 4PY 0.00060 -0.00191 -0.00008 -0.00019 0.00055 67 4PZ -0.00275 -0.00318 -0.00127 -0.00126 -0.00085 68 5S 0.00280 0.01222 -0.00060 0.00685 0.00071 69 5PX -0.00019 0.00204 -0.00011 0.00062 0.00066 70 5PY 0.00000 0.00342 -0.00056 0.00049 -0.00048 71 5PZ 0.00023 0.00100 -0.00035 0.00264 0.00050 72 6D 0 0.00006 0.00009 0.00002 0.00017 0.00014 73 6D+1 0.00008 0.00011 -0.00003 0.00010 0.00011 74 6D-1 -0.00006 -0.00006 0.00001 -0.00005 -0.00015 75 6D+2 -0.00009 -0.00009 0.00000 -0.00004 0.00005 76 6D-2 0.00012 0.00010 -0.00001 -0.00004 -0.00006 77 7D 0 -0.00041 -0.00015 -0.00016 -0.00072 -0.00065 78 7D+1 -0.00029 -0.00039 0.00009 -0.00042 -0.00050 79 7D-1 0.00023 0.00021 -0.00006 0.00026 0.00069 80 7D+2 0.00013 0.00049 0.00000 0.00018 -0.00019 81 7D-2 -0.00014 -0.00058 0.00002 0.00022 0.00020 82 4 O 1S 0.38986 -0.38986 0.00000 0.00002 -0.00002 83 2S 0.33214 -0.33212 -0.00002 0.00010 -0.00005 84 2PX -0.00064 0.00064 -0.00002 0.00002 -0.00004 85 2PY -0.00038 0.00044 -0.00001 -0.00007 0.00004 86 2PZ 0.00067 -0.00067 0.00001 -0.00010 0.00012 87 3S 0.01004 -0.01071 0.00027 -0.00101 0.00058 88 3PX 0.00008 -0.00021 0.00009 0.00011 -0.00003 89 3PY -0.00017 -0.00029 0.00003 0.00012 0.00007 90 3PZ 0.00003 -0.00007 -0.00001 -0.00017 -0.00004 91 4S -0.00934 0.01393 -0.00196 0.00091 -0.00085 92 4PX 0.00068 -0.00215 -0.00018 -0.00038 0.00084 93 4PY -0.00060 -0.00191 0.00008 -0.00019 -0.00055 94 4PZ -0.00275 0.00318 -0.00127 0.00126 -0.00085 95 5S 0.00280 -0.01222 -0.00060 -0.00685 0.00071 96 5PX 0.00019 0.00204 0.00011 0.00062 -0.00066 97 5PY -0.00000 0.00342 0.00056 0.00049 0.00048 98 5PZ 0.00023 -0.00100 -0.00035 -0.00264 0.00050 99 6D 0 0.00006 -0.00009 0.00002 -0.00017 0.00014 100 6D+1 -0.00008 0.00011 0.00003 0.00010 -0.00011 101 6D-1 0.00006 -0.00006 -0.00001 -0.00005 0.00015 102 6D+2 -0.00009 0.00009 0.00000 0.00004 0.00005 103 6D-2 0.00012 -0.00010 -0.00001 0.00004 -0.00006 104 7D 0 -0.00041 0.00015 -0.00016 0.00072 -0.00065 105 7D+1 0.00029 -0.00039 -0.00009 -0.00042 0.00050 106 7D-1 -0.00023 0.00021 0.00006 0.00026 -0.00069 107 7D+2 0.00013 -0.00049 0.00000 -0.00018 -0.00019 108 7D-2 -0.00014 0.00058 0.00002 -0.00022 0.00020 109 5 C 1S 0.00001 -0.00003 0.00002 -0.39822 0.39820 110 2S -0.00004 0.00013 -0.00009 -0.32743 0.32753 111 2PX -0.00004 -0.00003 -0.00001 -0.00040 0.00033 112 2PY 0.00008 -0.00005 0.00010 0.00066 -0.00050 113 2PZ 0.00004 -0.00006 -0.00001 0.00011 -0.00006 114 3S -0.00043 -0.00049 -0.00024 -0.01489 0.01334 115 3PX 0.00036 -0.00001 0.00001 0.00127 -0.00092 116 3PY -0.00046 0.00074 -0.00126 0.00022 -0.00012 117 3PZ -0.00075 0.00110 0.00072 0.00009 -0.00037 118 4S 0.00841 -0.00524 0.01084 0.01197 -0.00555 119 4PX 0.00135 -0.00189 0.00172 0.00329 -0.00263 120 4PY -0.00114 0.00209 -0.00402 -0.00275 0.00064 121 4PZ -0.00203 0.00190 0.00157 -0.00038 -0.00011 122 5S -0.00572 0.01665 -0.00925 0.00906 0.00159 123 5PX -0.00205 0.00312 -0.00206 0.00034 0.00160 124 5PY -0.00009 0.00081 -0.00089 -0.00093 0.00088 125 5PZ 0.00079 0.00061 -0.00145 0.00121 0.00028 126 6D 0 0.00005 -0.00004 0.00000 0.00008 -0.00003 127 6D+1 -0.00003 0.00002 -0.00001 0.00005 -0.00004 128 6D-1 -0.00003 -0.00014 -0.00010 -0.00002 0.00007 129 6D+2 0.00006 0.00011 -0.00004 0.00026 0.00005 130 6D-2 -0.00010 -0.00006 0.00000 0.00006 -0.00007 131 7D 0 0.00033 -0.00052 -0.00018 0.00030 -0.00064 132 7D+1 -0.00007 0.00014 -0.00014 -0.00008 0.00014 133 7D-1 0.00078 -0.00001 -0.00052 0.00057 -0.00005 134 7D+2 -0.00059 -0.00051 -0.00074 -0.00233 0.00037 135 7D-2 0.00049 0.00074 0.00004 0.00136 -0.00082 136 6 O 1S 0.00000 0.00000 0.55133 0.00000 -0.00003 137 2S -0.00003 0.00000 0.46964 0.00000 -0.00013 138 2PX 0.00000 -0.00001 0.00000 -0.00003 0.00000 139 2PY 0.00000 0.00003 0.00000 -0.00016 0.00000 140 2PZ -0.00004 0.00000 -0.00125 0.00000 -0.00015 141 3S 0.00038 0.00000 0.01507 0.00000 0.00133 142 3PX 0.00000 0.00000 0.00000 0.00017 0.00000 143 3PY 0.00000 -0.00014 0.00000 -0.00031 0.00000 144 3PZ 0.00011 0.00000 0.00003 0.00000 -0.00003 145 4S -0.00247 0.00000 -0.01891 0.00000 -0.00260 146 4PX 0.00000 0.00086 0.00000 -0.00042 0.00000 147 4PY 0.00000 0.00141 0.00000 0.00226 0.00000 148 4PZ 0.00129 0.00000 0.00545 0.00000 0.00196 149 5S -0.00129 0.00000 0.00048 0.00000 0.00451 150 5PX 0.00000 0.00012 0.00000 -0.00047 0.00000 151 5PY 0.00000 -0.00158 0.00000 -0.00453 0.00000 152 5PZ 0.00095 0.00000 0.00073 0.00000 -0.00269 153 6D 0 0.00001 0.00000 0.00010 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0.21936 4 2PY 0.22072 5 2PZ 0.22443 6 3S 0.74829 7 3PX 0.49466 8 3PY 0.49697 9 3PZ 0.49764 10 4S 0.45293 11 4PX 0.28483 12 4PY 0.28911 13 4PZ 0.30997 14 5S 0.07863 15 5PX -0.00324 16 5PY -0.01220 17 5PZ 0.00809 18 6D 0 0.00267 19 6D+1 0.00091 20 6D-1 0.00315 21 6D+2 0.00213 22 6D-2 0.00318 23 7D 0 0.00345 24 7D+1 0.00469 25 7D-1 0.00302 26 7D+2 0.01209 27 7D-2 0.00644 28 2 C 1S 1.10361 29 2S 0.88511 30 2PX 0.24157 31 2PY 0.19983 32 2PZ 0.16687 33 3S 0.77989 34 3PX 0.53869 35 3PY 0.46095 36 3PZ 0.38870 37 4S 0.23002 38 4PX 0.20990 39 4PY 0.11714 40 4PZ 0.08700 41 5S 0.14330 42 5PX 0.01040 43 5PY -0.03820 44 5PZ 0.02560 45 6D 0 0.00752 46 6D+1 0.00388 47 6D-1 0.00880 48 6D+2 0.00498 49 6D-2 0.00656 50 7D 0 0.04110 51 7D+1 0.03716 52 7D-1 0.03499 53 7D+2 0.03818 54 7D-2 0.04552 55 3 O 1S 1.08414 56 2S 0.90881 57 2PX 0.35989 58 2PY 0.25104 59 2PZ 0.32909 60 3S 1.04076 61 3PX 0.73005 62 3PY 0.54983 63 3PZ 0.68992 64 4S 0.88584 65 4PX 0.52642 66 4PY 0.36523 67 4PZ 0.47447 68 5S -0.05520 69 5PX 0.01108 70 5PY -0.01344 71 5PZ 0.01187 72 6D 0 0.00078 73 6D+1 0.00037 74 6D-1 0.00043 75 6D+2 0.00030 76 6D-2 0.00059 77 7D 0 0.01170 78 7D+1 0.00666 79 7D-1 0.00891 80 7D+2 0.00790 81 7D-2 0.01220 82 4 O 1S 1.08414 83 2S 0.90881 84 2PX 0.35989 85 2PY 0.25104 86 2PZ 0.32909 87 3S 1.04076 88 3PX 0.73005 89 3PY 0.54983 90 3PZ 0.68992 91 4S 0.88584 92 4PX 0.52642 93 4PY 0.36523 94 4PZ 0.47447 95 5S -0.05520 96 5PX 0.01108 97 5PY -0.01344 98 5PZ 0.01187 99 6D 0 0.00078 100 6D+1 0.00037 101 6D-1 0.00043 102 6D+2 0.00030 103 6D-2 0.00059 104 7D 0 0.01170 105 7D+1 0.00666 106 7D-1 0.00891 107 7D+2 0.00790 108 7D-2 0.01220 109 5 C 1S 1.10361 110 2S 0.88511 111 2PX 0.24157 112 2PY 0.19983 113 2PZ 0.16687 114 3S 0.77989 115 3PX 0.53869 116 3PY 0.46095 117 3PZ 0.38870 118 4S 0.23002 119 4PX 0.20990 120 4PY 0.11714 121 4PZ 0.08700 122 5S 0.14330 123 5PX 0.01040 124 5PY -0.03820 125 5PZ 0.02560 126 6D 0 0.00752 127 6D+1 0.00388 128 6D-1 0.00880 129 6D+2 0.00498 130 6D-2 0.00656 131 7D 0 0.04110 132 7D+1 0.03716 133 7D-1 0.03499 134 7D+2 0.03818 135 7D-2 0.04552 136 6 O 1S 1.08393 137 2S 0.90896 138 2PX 0.39726 139 2PY 0.25372 140 2PZ 0.32136 141 3S 0.99521 142 3PX 0.79788 143 3PY 0.57643 144 3PZ 0.68056 145 4S 0.89271 146 4PX 0.62268 147 4PY 0.38029 148 4PZ 0.50550 149 5S -0.04310 150 5PX 0.02657 151 5PY -0.07761 152 5PZ 0.03002 153 6D 0 0.00030 154 6D+1 0.00022 155 6D-1 0.00118 156 6D+2 0.00028 157 6D-2 0.00017 158 7D 0 0.00524 159 7D+1 0.00393 160 7D-1 0.01509 161 7D+2 0.00343 162 7D-2 0.00537 163 7 C 1S 1.10312 164 2S 0.88543 165 2PX 0.21936 166 2PY 0.22072 167 2PZ 0.22443 168 3S 0.74829 169 3PX 0.49466 170 3PY 0.49697 171 3PZ 0.49764 172 4S 0.45293 173 4PX 0.28483 174 4PY 0.28911 175 4PZ 0.30997 176 5S 0.07863 177 5PX -0.00324 178 5PY -0.01220 179 5PZ 0.00809 180 6D 0 0.00267 181 6D+1 0.00091 182 6D-1 0.00315 183 6D+2 0.00213 184 6D-2 0.00318 185 7D 0 0.00345 186 7D+1 0.00469 187 7D-1 0.00302 188 7D+2 0.01209 189 7D-2 0.00644 190 8 H 1S 0.27773 191 2S 0.49139 192 3S 0.06802 193 4PX 0.00501 194 4PY 0.00608 195 4PZ 0.01367 196 9 H 1S 0.27825 197 2S 0.49142 198 3S 0.06792 199 4PX 0.01398 200 4PY 0.00597 201 4PZ 0.00492 202 10 H 1S 0.27794 203 2S 0.49031 204 3S 0.07054 205 4PX 0.00464 206 4PY 0.01140 207 4PZ 0.00877 208 11 H 1S 0.28502 209 2S 0.50980 210 3S 0.08182 211 4PX 0.01545 212 4PY 0.00468 213 4PZ 0.00229 214 12 H 1S 0.28502 215 2S 0.50980 216 3S 0.08182 217 4PX 0.01545 218 4PY 0.00468 219 4PZ 0.00229 220 13 H 1S 0.27794 221 2S 0.49031 222 3S 0.07054 223 4PX 0.00464 224 4PY 0.01140 225 4PZ 0.00877 226 14 H 1S 0.27773 227 2S 0.49139 228 3S 0.06802 229 4PX 0.00501 230 4PY 0.00608 231 4PZ 0.01367 232 15 H 1S 0.27825 233 2S 0.49142 234 3S 0.06792 235 4PX 0.01398 236 4PY 0.00597 237 4PZ 0.00492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358540 0.001496 -0.127741 0.048675 -0.020247 -0.129168 2 C 0.001496 5.087296 0.370582 -0.112579 -0.170393 0.296419 3 O -0.127741 0.370582 8.009435 0.080783 -0.112579 -0.029526 4 O 0.048675 -0.112579 0.080783 8.009435 0.370582 -0.029526 5 C -0.020247 -0.170393 -0.112579 0.370582 5.087296 0.296419 6 O -0.129168 0.296419 -0.029526 -0.029526 0.296419 8.259029 7 C 0.021478 -0.020247 0.048675 -0.127741 0.001496 -0.129168 8 H 0.000013 -0.001930 -0.000571 0.007174 -0.033870 -0.004913 9 H 0.001037 0.000133 -0.000911 0.000174 -0.041894 -0.002303 10 H 0.000390 -0.000986 -0.001110 -0.003075 -0.038501 0.008633 11 H 0.014807 -0.006188 -0.007120 -0.034540 0.449755 -0.074867 12 H -0.062258 0.449755 -0.034540 -0.007120 -0.006188 -0.074867 13 H 0.409992 -0.038501 -0.003075 -0.001110 -0.000986 0.008633 14 H 0.407592 -0.033870 0.007174 -0.000571 -0.001930 -0.004913 15 H 0.415847 -0.041894 0.000174 -0.000911 0.000133 -0.002303 7 8 9 10 11 12 1 C 0.021478 0.000013 0.001037 0.000390 0.014807 -0.062258 2 C -0.020247 -0.001930 0.000133 -0.000986 -0.006188 0.449755 3 O 0.048675 -0.000571 -0.000911 -0.001110 -0.007120 -0.034540 4 O -0.127741 0.007174 0.000174 -0.003075 -0.034540 -0.007120 5 C 0.001496 -0.033870 -0.041894 -0.038501 0.449755 -0.006188 6 O -0.129168 -0.004913 -0.002303 0.008633 -0.074867 -0.074867 7 C 5.358540 0.407592 0.415847 0.409992 -0.062258 0.014807 8 H 0.407592 0.543628 -0.024945 -0.026751 -0.003547 0.000021 9 H 0.415847 -0.024945 0.534494 -0.025501 0.006446 -0.000110 10 H 0.409992 -0.026751 -0.025501 0.542899 -0.002343 -0.000048 11 H -0.062258 -0.003547 0.006446 -0.002343 0.620525 -0.001483 12 H 0.014807 0.000021 -0.000110 -0.000048 -0.001483 0.620525 13 H 0.000390 0.000000 0.000001 -0.000002 -0.000048 -0.002343 14 H 0.000013 0.000008 -0.000004 0.000000 0.000021 -0.003547 15 H 0.001037 -0.000004 0.000001 0.000001 -0.000110 0.006446 13 14 15 1 C 0.409992 0.407592 0.415847 2 C -0.038501 -0.033870 -0.041894 3 O -0.003075 0.007174 0.000174 4 O -0.001110 -0.000571 -0.000911 5 C -0.000986 -0.001930 0.000133 6 O 0.008633 -0.004913 -0.002303 7 C 0.000390 0.000013 0.001037 8 H 0.000000 0.000008 -0.000004 9 H 0.000001 -0.000004 0.000001 10 H -0.000002 0.000000 0.000001 11 H -0.000048 0.000021 -0.000110 12 H -0.002343 -0.003547 0.006446 13 H 0.542899 -0.026751 -0.025501 14 H -0.026751 0.543628 -0.024945 15 H -0.025501 -0.024945 0.534494 Mulliken charges: 1 1 C -0.340454 2 C 0.220910 3 O -0.199648 4 O -0.199648 5 C 0.220910 6 O -0.387580 7 C -0.340454 8 H 0.138095 9 H 0.137535 10 H 0.136402 11 H 0.100951 12 H 0.100951 13 H 0.136402 14 H 0.138095 15 H 0.137535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071577 2 C 0.321861 3 O -0.199648 4 O -0.199648 5 C 0.321861 6 O -0.387580 7 C 0.071577 Electronic spatial extent (au): = 758.5700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.4342 Tot= 1.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5404 YY= -35.1661 ZZ= -47.8047 XY= 0.7220 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0367 YY= 6.3377 ZZ= -6.3010 XY= 0.7220 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.0691 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3917 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.6195 XYZ= 1.3106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1386 YYYY= -596.0123 ZZZZ= -211.8534 XXXY= -106.2353 XXXZ= 0.0000 YYYX= -99.0025 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.1588 XXZZ= -66.3286 YYZZ= -133.1016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -35.8016 N-N= 3.403646667796D+02 E-N=-1.578451456261D+03 KE= 3.815277678306D+02 Symmetry A KE= 2.225558088410D+02 Symmetry B KE= 1.589719589896D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196379 29.131121 2 O -19.196315 29.130887 3 O -19.144951 29.128168 4 O -10.285816 15.962060 5 O -10.285801 15.963106 6 O -10.178360 15.953636 7 O -10.178359 15.953802 8 O -1.172724 2.383075 9 O -1.035103 2.764778 10 O -0.949123 2.660994 11 O -0.760337 1.802763 12 O -0.757919 1.535255 13 O -0.644064 1.638708 14 O -0.621720 1.946608 15 O -0.542525 1.477947 16 O -0.526431 1.350971 17 O -0.500366 2.082761 18 O -0.460516 1.892921 19 O -0.438876 1.554382 20 O -0.431774 1.225651 21 O -0.410925 1.298557 22 O -0.404188 1.322718 23 O -0.392294 1.414873 24 O -0.385749 1.456042 25 O -0.371264 2.496198 26 O -0.341761 2.463641 27 O -0.282579 2.193274 28 O -0.278889 2.578987 29 V -0.008627 2.521783 30 V 0.006911 0.354923 31 V 0.023518 0.356160 32 V 0.024852 0.936066 33 V 0.035328 0.365171 34 V 0.044783 0.271556 35 V 0.056495 0.259896 36 V 0.058852 0.294810 37 V 0.069536 0.851506 38 V 0.072130 0.346071 39 V 0.079833 0.304756 40 V 0.085489 0.524625 41 V 0.086273 0.337117 42 V 0.113807 0.750845 43 V 0.119702 0.723424 44 V 0.127174 0.511138 45 V 0.149999 0.814667 46 V 0.150595 0.792363 47 V 0.157800 0.910713 48 V 0.172697 0.626155 49 V 0.173264 1.222998 50 V 0.186181 0.616120 51 V 0.189539 1.064490 52 V 0.200135 0.988393 53 V 0.216355 1.096652 54 V 0.224658 1.207018 55 V 0.226024 1.103278 56 V 0.240018 0.866591 57 V 0.243060 1.325274 58 V 0.247979 1.519828 59 V 0.248300 1.599933 60 V 0.253012 1.043017 61 V 0.262161 0.896881 62 V 0.287674 0.961530 63 V 0.301411 0.642286 64 V 0.310144 1.291088 65 V 0.310583 0.858166 66 V 0.320440 0.763668 67 V 0.333147 0.885863 68 V 0.349744 0.693439 69 V 0.374200 1.072902 70 V 0.391368 1.436358 71 V 0.427679 0.873830 72 V 0.428383 0.923715 73 V 0.442702 1.639286 74 V 0.448272 1.022598 75 V 0.478521 1.056348 76 V 0.481336 1.580226 77 V 0.503974 1.386171 78 V 0.511971 1.199188 79 V 0.525833 1.634881 80 V 0.556934 1.787019 81 V 0.563152 1.833203 82 V 0.569991 1.808806 83 V 0.579561 1.686066 84 V 0.605593 1.728833 85 V 0.621918 1.547131 86 V 0.631824 1.512731 87 V 0.642193 1.439419 88 V 0.664238 1.511805 89 V 0.675081 1.659765 90 V 0.698059 1.706427 91 V 0.719614 1.622204 92 V 0.727316 1.887615 93 V 0.767213 1.901005 94 V 0.776048 1.837662 95 V 0.839036 1.815214 96 V 0.841226 1.959596 97 V 0.901017 1.657806 98 V 0.910665 1.749754 99 V 0.934483 1.864404 100 V 0.950197 1.716446 101 V 0.972233 1.711905 102 V 0.973928 1.760600 103 V 1.005575 1.914079 104 V 1.008236 1.885086 105 V 1.041343 1.904828 106 V 1.069645 2.227950 107 V 1.099745 2.020289 108 V 1.104164 2.131817 109 V 1.111850 2.069283 110 V 1.119907 2.067121 111 V 1.127605 2.266294 112 V 1.165054 1.993642 113 V 1.180888 2.033952 114 V 1.185979 2.289139 115 V 1.224901 2.274710 116 V 1.246841 2.391143 117 V 1.271807 2.315046 118 V 1.297338 2.411832 119 V 1.316876 2.570027 120 V 1.338112 2.569317 121 V 1.360441 2.652731 122 V 1.399220 2.667210 123 V 1.435520 2.553222 124 V 1.444012 2.304310 125 V 1.453052 2.465683 126 V 1.459998 2.425414 127 V 1.487053 3.475652 128 V 1.566595 3.067860 129 V 1.578676 2.950913 130 V 1.628778 3.000126 131 V 1.651493 3.285649 132 V 1.655533 2.683850 133 V 1.691022 2.551511 134 V 1.711068 2.675422 135 V 1.786254 2.675588 136 V 1.789066 2.741647 137 V 1.844714 2.703871 138 V 1.855533 3.070688 139 V 1.861963 2.938221 140 V 1.908993 3.473438 141 V 1.929617 2.785567 142 V 2.018392 3.436249 143 V 2.086528 3.245483 144 V 2.110746 3.239147 145 V 2.135851 3.286452 146 V 2.149847 3.552423 147 V 2.174100 3.885360 148 V 2.181680 3.896370 149 V 2.188107 3.947856 150 V 2.210698 4.003343 151 V 2.213396 4.063005 152 V 2.234440 4.470005 153 V 2.241600 3.948686 154 V 2.303492 4.268980 155 V 2.323685 3.834010 156 V 2.335345 3.970752 157 V 2.353880 4.150629 158 V 2.361733 3.780945 159 V 2.404893 3.233425 160 V 2.427408 3.691122 161 V 2.452661 3.405688 162 V 2.475612 3.640039 163 V 2.525288 3.516249 164 V 2.537191 3.406830 165 V 2.583010 4.536450 166 V 2.664047 3.951169 167 V 2.678467 4.037648 168 V 2.696415 4.024559 169 V 2.703877 4.145095 170 V 2.715322 4.122896 171 V 2.808643 5.006253 172 V 2.818637 4.504508 173 V 2.860062 4.392091 174 V 2.874210 4.799319 175 V 3.169442 5.959752 176 V 3.188557 5.976266 177 V 3.245862 6.020965 178 V 3.262902 5.946009 179 V 3.280089 6.109925 180 V 3.295824 6.049250 181 V 3.348122 6.101594 182 V 3.351973 5.124671 183 V 3.359570 5.670719 184 V 3.383989 5.201488 185 V 3.425045 5.340523 186 V 3.426968 5.726261 187 V 3.461153 5.586885 188 V 3.470652 6.441794 189 V 3.505308 5.464188 190 V 3.532919 5.416744 191 V 3.572659 5.935806 192 V 3.578194 5.701435 193 V 3.605669 5.656352 194 V 3.638720 5.699357 195 V 3.698752 5.941260 196 V 3.791447 6.245675 197 V 3.844351 6.412929 198 V 3.883876 6.606112 199 V 4.057066 6.091716 200 V 4.081315 6.644406 201 V 4.214191 6.267584 202 V 4.220096 6.321024 203 V 4.229828 6.405934 204 V 4.242284 6.441382 205 V 4.451967 7.209191 206 V 4.471999 7.331806 207 V 4.903956 11.576763 208 V 5.017661 11.737450 209 V 5.081514 11.766719 210 V 5.117528 11.805276 211 V 5.430796 11.804634 212 V 5.457509 11.765651 213 V 5.471953 11.882024 214 V 5.608382 12.189352 215 V 5.802323 12.179680 216 V 6.826306 10.311131 217 V 6.921294 10.389317 218 V 6.925498 10.373002 219 V 7.028514 10.565212 220 V 7.034565 10.484260 221 V 7.062012 10.508590 222 V 7.080803 10.530036 223 V 7.109000 10.530974 224 V 7.120146 10.574541 225 V 7.168128 10.590204 226 V 7.253358 10.694499 227 V 7.302034 10.743898 228 V 7.330536 10.831435 229 V 7.517728 10.993804 230 V 7.583874 11.074444 231 V 23.859715 60.306663 232 V 23.944658 60.338244 233 V 24.008347 60.396829 234 V 24.036901 60.431718 235 V 49.914685 123.692543 236 V 49.954314 123.695339 237 V 50.009604 123.696440 Total kinetic energy from orbitals= 3.815277678306D+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: C4H8O3 trans ozonide from trans-2-butene C2 Storage needed: 169575 in NPA, 225639 in NBO (********** available) GSVD: LWork= 21329 too small for GESVD, short by 47181 words or 47181 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99928 -10.03591 2 C 1 S Val( 2S) 1.09908 -0.27415 3 C 1 S Ryd( 4S) 0.00116 0.81873 4 C 1 S Ryd( 3S) 0.00016 0.79930 5 C 1 S Ryd( 5S) 0.00000 23.21734 6 C 1 px Val( 2p) 1.14694 -0.11113 7 C 1 px Ryd( 4p) 0.00113 0.60016 8 C 1 px Ryd( 3p) 0.00019 0.24374 9 C 1 px Ryd( 5p) 0.00007 3.11490 10 C 1 py Val( 2p) 1.14374 -0.11206 11 C 1 py Ryd( 4p) 0.00199 0.63722 12 C 1 py Ryd( 3p) 0.00021 0.27111 13 C 1 py Ryd( 5p) 0.00006 3.10992 14 C 1 pz Val( 2p) 1.20225 -0.11122 15 C 1 pz Ryd( 4p) 0.00222 0.60889 16 C 1 pz Ryd( 3p) 0.00010 0.32220 17 C 1 pz Ryd( 5p) 0.00002 3.13994 18 C 1 dxy Ryd( 3d) 0.00155 1.81360 19 C 1 dxy Ryd( 4d) 0.00007 3.08877 20 C 1 dxz Ryd( 3d) 0.00071 1.52384 21 C 1 dxz Ryd( 4d) 0.00005 2.83245 22 C 1 dyz Ryd( 3d) 0.00127 1.72644 23 C 1 dyz Ryd( 4d) 0.00011 3.09788 24 C 1 dx2y2 Ryd( 3d) 0.00059 1.62558 25 C 1 dx2y2 Ryd( 4d) 0.00011 2.97340 26 C 1 dz2 Ryd( 3d) 0.00120 1.70423 27 C 1 dz2 Ryd( 4d) 0.00005 3.06197 28 C 2 S Cor( 1S) 1.99929 -10.17066 29 C 2 S Val( 2S) 0.93518 -0.25118 30 C 2 S Ryd( 3S) 0.00314 0.99307 31 C 2 S Ryd( 4S) 0.00016 1.31028 32 C 2 S Ryd( 5S) 0.00002 22.87656 33 C 2 px Val( 2p) 1.11447 -0.11946 34 C 2 px Ryd( 4p) 0.00328 1.00958 35 C 2 px Ryd( 3p) 0.00040 0.41367 36 C 2 px Ryd( 5p) 0.00024 2.66085 37 C 2 py Val( 2p) 0.83270 -0.09763 38 C 2 py Ryd( 4p) 0.00330 1.03402 39 C 2 py Ryd( 3p) 0.00055 0.38493 40 C 2 py Ryd( 5p) 0.00020 2.51807 41 C 2 pz Val( 2p) 0.66054 -0.08742 42 C 2 pz Ryd( 4p) 0.00782 0.83047 43 C 2 pz Ryd( 3p) 0.00061 0.48239 44 C 2 pz Ryd( 5p) 0.00014 2.76239 45 C 2 dxy Ryd( 3d) 0.00266 1.91028 46 C 2 dxy Ryd( 4d) 0.00012 3.15568 47 C 2 dxz Ryd( 3d) 0.00145 1.70157 48 C 2 dxz Ryd( 4d) 0.00021 2.97745 49 C 2 dyz Ryd( 3d) 0.00232 1.94829 50 C 2 dyz Ryd( 4d) 0.00045 3.30856 51 C 2 dx2y2 Ryd( 3d) 0.00215 1.82923 52 C 2 dx2y2 Ryd( 4d) 0.00030 3.27063 53 C 2 dz2 Ryd( 3d) 0.00196 1.81775 54 C 2 dz2 Ryd( 4d) 0.00027 3.13092 55 O 3 S Cor( 1S) 1.99978 -19.01203 56 O 3 S Val( 2S) 1.72179 -0.93431 57 O 3 S Ryd( 3S) 0.00369 0.87953 58 O 3 S Ryd( 4S) 0.00017 1.48643 59 O 3 S Ryd( 5S) 0.00000 49.51444 60 O 3 px Val( 2p) 1.70815 -0.32340 61 O 3 px Ryd( 3p) 0.00215 0.81668 62 O 3 px Ryd( 4p) 0.00042 0.89952 63 O 3 px Ryd( 5p) 0.00003 4.91476 64 O 3 py Val( 2p) 1.23203 -0.29099 65 O 3 py Ryd( 3p) 0.00290 0.92333 66 O 3 py Ryd( 4p) 0.00033 0.96441 67 O 3 py Ryd( 5p) 0.00005 4.97880 68 O 3 pz Val( 2p) 1.63121 -0.33843 69 O 3 pz Ryd( 3p) 0.00190 0.87059 70 O 3 pz Ryd( 4p) 0.00081 0.95429 71 O 3 pz Ryd( 5p) 0.00007 4.94545 72 O 3 dxy Ryd( 3d) 0.00157 2.22304 73 O 3 dxy Ryd( 4d) 0.00002 6.94646 74 O 3 dxz Ryd( 3d) 0.00098 2.26018 75 O 3 dxz Ryd( 4d) 0.00002 6.91442 76 O 3 dyz Ryd( 3d) 0.00105 2.35869 77 O 3 dyz Ryd( 4d) 0.00002 7.04389 78 O 3 dx2y2 Ryd( 3d) 0.00106 2.16991 79 O 3 dx2y2 Ryd( 4d) 0.00001 6.80480 80 O 3 dz2 Ryd( 3d) 0.00129 2.45577 81 O 3 dz2 Ryd( 4d) 0.00003 7.11411 82 O 4 S Cor( 1S) 1.99978 -19.01203 83 O 4 S Val( 2S) 1.72179 -0.93431 84 O 4 S Ryd( 3S) 0.00369 0.87953 85 O 4 S Ryd( 4S) 0.00017 1.48643 86 O 4 S Ryd( 5S) 0.00000 49.51444 87 O 4 px Val( 2p) 1.70815 -0.32340 88 O 4 px Ryd( 3p) 0.00215 0.81668 89 O 4 px Ryd( 4p) 0.00042 0.89952 90 O 4 px Ryd( 5p) 0.00003 4.91476 91 O 4 py Val( 2p) 1.23203 -0.29099 92 O 4 py Ryd( 3p) 0.00290 0.92333 93 O 4 py Ryd( 4p) 0.00033 0.96441 94 O 4 py Ryd( 5p) 0.00005 4.97880 95 O 4 pz Val( 2p) 1.63121 -0.33843 96 O 4 pz Ryd( 3p) 0.00190 0.87059 97 O 4 pz Ryd( 4p) 0.00081 0.95429 98 O 4 pz Ryd( 5p) 0.00007 4.94545 99 O 4 dxy Ryd( 3d) 0.00157 2.22304 100 O 4 dxy Ryd( 4d) 0.00002 6.94646 101 O 4 dxz Ryd( 3d) 0.00098 2.26018 102 O 4 dxz Ryd( 4d) 0.00002 6.91442 103 O 4 dyz Ryd( 3d) 0.00105 2.35869 104 O 4 dyz Ryd( 4d) 0.00002 7.04389 105 O 4 dx2y2 Ryd( 3d) 0.00106 2.16991 106 O 4 dx2y2 Ryd( 4d) 0.00001 6.80480 107 O 4 dz2 Ryd( 3d) 0.00129 2.45577 108 O 4 dz2 Ryd( 4d) 0.00003 7.11411 109 C 5 S Cor( 1S) 1.99929 -10.17066 110 C 5 S Val( 2S) 0.93518 -0.25118 111 C 5 S Ryd( 3S) 0.00314 0.99307 112 C 5 S Ryd( 4S) 0.00016 1.31028 113 C 5 S Ryd( 5S) 0.00002 22.87656 114 C 5 px Val( 2p) 1.11447 -0.11946 115 C 5 px Ryd( 4p) 0.00328 1.00958 116 C 5 px Ryd( 3p) 0.00040 0.41367 117 C 5 px Ryd( 5p) 0.00024 2.66085 118 C 5 py Val( 2p) 0.83270 -0.09763 119 C 5 py Ryd( 4p) 0.00330 1.03402 120 C 5 py Ryd( 3p) 0.00055 0.38493 121 C 5 py Ryd( 5p) 0.00020 2.51807 122 C 5 pz Val( 2p) 0.66054 -0.08742 123 C 5 pz Ryd( 4p) 0.00782 0.83047 124 C 5 pz Ryd( 3p) 0.00061 0.48239 125 C 5 pz Ryd( 5p) 0.00014 2.76239 126 C 5 dxy Ryd( 3d) 0.00266 1.91028 127 C 5 dxy Ryd( 4d) 0.00012 3.15568 128 C 5 dxz Ryd( 3d) 0.00145 1.70157 129 C 5 dxz Ryd( 4d) 0.00021 2.97745 130 C 5 dyz Ryd( 3d) 0.00232 1.94829 131 C 5 dyz Ryd( 4d) 0.00045 3.30856 132 C 5 dx2y2 Ryd( 3d) 0.00215 1.82923 133 C 5 dx2y2 Ryd( 4d) 0.00030 3.27063 134 C 5 dz2 Ryd( 3d) 0.00196 1.81775 135 C 5 dz2 Ryd( 4d) 0.00027 3.13092 136 O 6 S Cor( 1S) 1.99975 -18.93774 137 O 6 S Val( 2S) 1.63921 -0.89059 138 O 6 S Ryd( 3S) 0.00901 0.74730 139 O 6 S Ryd( 4S) 0.00014 2.10997 140 O 6 S Ryd( 5S) 0.00000 49.57866 141 O 6 px Val( 2p) 1.92512 -0.31169 142 O 6 px Ryd( 3p) 0.00289 0.58479 143 O 6 px Ryd( 4p) 0.00074 0.99319 144 O 6 px Ryd( 5p) 0.00001 5.00410 145 O 6 py Val( 2p) 1.34284 -0.29729 146 O 6 py Ryd( 3p) 0.00303 0.81702 147 O 6 py Ryd( 4p) 0.00090 1.20864 148 O 6 py Ryd( 5p) 0.00002 4.83814 149 O 6 pz Val( 2p) 1.69321 -0.33303 150 O 6 pz Ryd( 3p) 0.00236 0.51759 151 O 6 pz Ryd( 4p) 0.00109 0.95436 152 O 6 pz Ryd( 5p) 0.00014 5.04862 153 O 6 dxy Ryd( 3d) 0.00012 1.84080 154 O 6 dxy Ryd( 4d) 0.00006 6.96119 155 O 6 dxz Ryd( 3d) 0.00290 1.76616 156 O 6 dxz Ryd( 4d) 0.00003 6.91983 157 O 6 dyz Ryd( 3d) 0.00456 2.29634 158 O 6 dyz Ryd( 4d) 0.00007 7.15777 159 O 6 dx2y2 Ryd( 3d) 0.00162 1.82172 160 O 6 dx2y2 Ryd( 4d) 0.00001 6.92735 161 O 6 dz2 Ryd( 3d) 0.00359 1.85440 162 O 6 dz2 Ryd( 4d) 0.00005 6.99540 163 C 7 S Cor( 1S) 1.99928 -10.03591 164 C 7 S Val( 2S) 1.09908 -0.27415 165 C 7 S Ryd( 4S) 0.00116 0.81873 166 C 7 S Ryd( 3S) 0.00016 0.79930 167 C 7 S Ryd( 5S) 0.00000 23.21734 168 C 7 px Val( 2p) 1.14694 -0.11113 169 C 7 px Ryd( 4p) 0.00113 0.60016 170 C 7 px Ryd( 3p) 0.00019 0.24374 171 C 7 px Ryd( 5p) 0.00007 3.11490 172 C 7 py Val( 2p) 1.14374 -0.11206 173 C 7 py Ryd( 4p) 0.00199 0.63722 174 C 7 py Ryd( 3p) 0.00021 0.27111 175 C 7 py Ryd( 5p) 0.00006 3.10992 176 C 7 pz Val( 2p) 1.20225 -0.11122 177 C 7 pz Ryd( 4p) 0.00222 0.60889 178 C 7 pz Ryd( 3p) 0.00010 0.32220 179 C 7 pz Ryd( 5p) 0.00002 3.13994 180 C 7 dxy Ryd( 3d) 0.00155 1.81360 181 C 7 dxy Ryd( 4d) 0.00007 3.08877 182 C 7 dxz Ryd( 3d) 0.00071 1.52384 183 C 7 dxz Ryd( 4d) 0.00005 2.83245 184 C 7 dyz Ryd( 3d) 0.00127 1.72644 185 C 7 dyz Ryd( 4d) 0.00011 3.09788 186 C 7 dx2y2 Ryd( 3d) 0.00059 1.62558 187 C 7 dx2y2 Ryd( 4d) 0.00011 2.97340 188 C 7 dz2 Ryd( 3d) 0.00120 1.70423 189 C 7 dz2 Ryd( 4d) 0.00005 3.06197 190 H 8 S Val( 1S) 0.78012 0.02161 191 H 8 S Ryd( 2S) 0.00060 1.00968 192 H 8 S Ryd( 3S) 0.00015 1.72487 193 H 8 px Ryd( 2p) 0.00011 2.04792 194 H 8 py Ryd( 2p) 0.00014 2.12455 195 H 8 pz Ryd( 2p) 0.00023 2.66739 196 H 9 S Val( 1S) 0.78219 0.02686 197 H 9 S Ryd( 2S) 0.00202 1.17398 198 H 9 S Ryd( 3S) 0.00014 1.56813 199 H 9 px Ryd( 2p) 0.00026 2.73198 200 H 9 py Ryd( 2p) 0.00013 2.15734 201 H 9 pz Ryd( 2p) 0.00011 1.96485 202 H 10 S Val( 1S) 0.78388 0.01988 203 H 10 S Ryd( 2S) 0.00073 0.87633 204 H 10 S Ryd( 3S) 0.00011 1.86954 205 H 10 px Ryd( 2p) 0.00011 2.00969 206 H 10 py Ryd( 2p) 0.00024 2.55558 207 H 10 pz Ryd( 2p) 0.00015 2.30546 208 H 11 S Val( 1S) 0.83970 0.00298 209 H 11 S Ryd( 2S) 0.00142 0.86510 210 H 11 S Ryd( 3S) 0.00030 2.00618 211 H 11 px Ryd( 2p) 0.00044 2.84776 212 H 11 py Ryd( 2p) 0.00018 2.41028 213 H 11 pz Ryd( 2p) 0.00005 2.17265 214 H 12 S Val( 1S) 0.83970 0.00298 215 H 12 S Ryd( 2S) 0.00142 0.86510 216 H 12 S Ryd( 3S) 0.00030 2.00618 217 H 12 px Ryd( 2p) 0.00044 2.84776 218 H 12 py Ryd( 2p) 0.00018 2.41028 219 H 12 pz Ryd( 2p) 0.00005 2.17265 220 H 13 S Val( 1S) 0.78388 0.01988 221 H 13 S Ryd( 2S) 0.00073 0.87633 222 H 13 S Ryd( 3S) 0.00011 1.86954 223 H 13 px Ryd( 2p) 0.00011 2.00969 224 H 13 py Ryd( 2p) 0.00024 2.55558 225 H 13 pz Ryd( 2p) 0.00015 2.30546 226 H 14 S Val( 1S) 0.78012 0.02161 227 H 14 S Ryd( 2S) 0.00060 1.00968 228 H 14 S Ryd( 3S) 0.00015 1.72487 229 H 14 px Ryd( 2p) 0.00011 2.04792 230 H 14 py Ryd( 2p) 0.00014 2.12455 231 H 14 pz Ryd( 2p) 0.00023 2.66739 232 H 15 S Val( 1S) 0.78219 0.02686 233 H 15 S Ryd( 2S) 0.00202 1.17398 234 H 15 S Ryd( 3S) 0.00014 1.56813 235 H 15 px Ryd( 2p) 0.00026 2.73198 236 H 15 py Ryd( 2p) 0.00013 2.15734 237 H 15 pz Ryd( 2p) 0.00011 1.96485 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 5 Population inversion found on atom C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.60432 1.99928 4.59201 0.01303 6.60432 C 2 0.42606 1.99929 3.54288 0.03177 5.57394 O 3 -0.31152 1.99978 6.29317 0.01857 8.31152 O 4 -0.31152 1.99978 6.29317 0.01857 8.31152 C 5 0.42606 1.99929 3.54288 0.03177 5.57394 O 6 -0.63344 1.99975 6.60038 0.03331 8.63344 C 7 -0.60432 1.99928 4.59201 0.01303 6.60432 H 8 0.21865 0.00000 0.78012 0.00123 0.78135 H 9 0.21514 0.00000 0.78219 0.00266 0.78486 H 10 0.21478 0.00000 0.78388 0.00134 0.78522 H 11 0.15792 0.00000 0.83970 0.00238 0.84208 H 12 0.15792 0.00000 0.83970 0.00238 0.84208 H 13 0.21478 0.00000 0.78388 0.00134 0.78522 H 14 0.21865 0.00000 0.78012 0.00123 0.78135 H 15 0.21514 0.00000 0.78219 0.00266 0.78486 ======================================================================= * Total * -0.00000 13.99644 41.82828 0.17529 56.00000 Natural Population -------------------------------------------------------- Core 13.99644 ( 99.9745% of 14) Valence 41.82828 ( 99.5911% of 42) Natural Minimal Basis 55.82471 ( 99.6870% of 56) Natural Rydberg Basis 0.17529 ( 0.3130% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.49)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.94)2p( 2.61)3d( 0.01)4p( 0.01) O 3 [core]2S( 1.72)2p( 4.57)3p( 0.01)3d( 0.01) O 4 [core]2S( 1.72)2p( 4.57)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.94)2p( 2.61)3d( 0.01)4p( 0.01) O 6 [core]2S( 1.64)2p( 4.96)3S( 0.01)3p( 0.01)3d( 0.01) C 7 [core]2S( 1.10)2p( 3.49)3d( 0.01)4p( 0.01) H 8 1S( 0.78) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.84) H 12 1S( 0.84) H 13 1S( 0.78) H 14 1S( 0.78) H 15 1S( 0.78) 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 55.49712 0.50288 7 15 0 6 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99642 ( 99.974% of 14) Valence Lewis 41.50070 ( 98.811% of 42) ================== ============================ Total Lewis 55.49712 ( 99.102% of 56) ----------------------------------------------------- Valence non-Lewis 0.40021 ( 0.715% of 56) Rydberg non-Lewis 0.10267 ( 0.183% of 56) ================== ============================ Total non-Lewis 0.50288 ( 0.898% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98136) BD ( 1) C 1 - C 2 ( 49.08%) 0.7006* C 1 s( 28.40%)p 2.52( 71.45%)d 0.01( 0.15%) 0.0004 0.5325 0.0210 0.0017 0.0001 0.5633 -0.0139 -0.0098 0.0004 0.5810 -0.0097 -0.0093 -0.0007 -0.2431 0.0026 0.0042 -0.0003 0.0317 -0.0035 -0.0121 0.0012 -0.0135 0.0016 -0.0014 0.0002 -0.0121 -0.0005 ( 50.92%) 0.7136* C 2 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) -0.0001 0.5690 -0.0179 0.0003 0.0004 -0.5521 -0.0072 0.0059 -0.0030 -0.5593 -0.0026 0.0093 0.0008 0.2394 0.0017 -0.0040 0.0021 0.0225 0.0015 -0.0064 -0.0026 -0.0043 -0.0031 0.0059 -0.0010 -0.0127 0.0012 2. (1.98170) BD ( 1) C 1 - H 13 ( 60.59%) 0.7784* C 1 s( 23.78%)p 3.20( 76.12%)d 0.00( 0.10%) 0.0001 -0.4876 0.0077 0.0001 -0.0002 -0.0004 -0.0126 0.0010 -0.0008 0.6765 -0.0037 0.0053 -0.0009 0.5507 0.0095 0.0011 0.0002 0.0014 0.0012 0.0074 -0.0040 -0.0253 -0.0035 0.0145 0.0018 -0.0064 0.0001 ( 39.41%) 0.6278* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 -0.0009 -0.0133 -0.0096 3. (1.97955) BD ( 1) C 1 - H 14 ( 60.71%) 0.7792* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4852 -0.0050 -0.0007 -0.0001 0.1952 0.0140 -0.0011 0.0009 -0.2993 0.0041 -0.0041 -0.0007 0.7972 0.0038 0.0025 -0.0003 -0.0019 -0.0026 0.0180 -0.0013 -0.0135 -0.0020 0.0011 -0.0014 0.0213 0.0037 ( 39.29%) 0.6268* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 -0.0026 0.0061 -0.0147 4. (1.98604) BD ( 1) C 1 - H 15 ( 60.83%) 0.7800* C 1 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.09%) 0.0000 -0.4929 0.0068 -0.0000 0.0002 0.8015 0.0004 0.0037 0.0010 -0.3360 -0.0152 0.0020 0.0004 -0.0227 0.0047 0.0001 0.0003 0.0201 0.0037 0.0009 -0.0004 0.0019 -0.0018 -0.0129 -0.0038 0.0171 -0.0001 ( 39.17%) 0.6258* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0002 -0.0153 0.0058 0.0007 5. (1.99270) BD ( 1) C 2 - O 3 ( 31.98%) 0.5655* C 2 s( 20.26%)p 3.92( 79.43%)d 0.02( 0.31%) 0.0001 0.4499 -0.0122 -0.0020 -0.0018 -0.2079 0.0061 0.0004 0.0024 0.3178 0.0140 -0.0077 -0.0011 -0.8051 0.0402 -0.0003 0.0061 -0.0025 -0.0072 0.0185 0.0076 -0.0358 -0.0044 -0.0136 0.0084 0.0299 0.0139 ( 68.02%) 0.8247* O 3 s( 28.71%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5352 -0.0265 -0.0013 0.0002 0.2370 0.0045 -0.0018 -0.0001 -0.3281 0.0165 0.0030 -0.0022 0.7400 -0.0033 -0.0173 0.0010 -0.0022 -0.0017 0.0164 0.0015 -0.0077 -0.0022 0.0025 0.0001 0.0214 0.0025 6. (1.98378) BD ( 1) C 2 - O 6 ( 32.15%) 0.5670* C 2 s( 21.35%)p 3.67( 78.46%)d 0.01( 0.19%) -0.0000 -0.4618 0.0161 0.0009 0.0014 0.0059 0.0096 0.0016 -0.0001 -0.7047 0.0025 0.0034 -0.0019 -0.5349 0.0416 -0.0029 -0.0007 0.0001 0.0014 0.0033 0.0001 -0.0251 -0.0174 0.0292 0.0031 0.0065 -0.0049 ( 67.85%) 0.8237* O 6 s( 27.71%)p 2.60( 72.03%)d 0.01( 0.26%) 0.0001 -0.5261 0.0154 -0.0032 0.0001 -0.0061 0.0016 -0.0035 -0.0002 0.7055 -0.0234 -0.0057 -0.0009 0.4710 0.0056 -0.0069 -0.0029 -0.0012 0.0003 -0.0004 0.0002 -0.0401 -0.0030 0.0222 -0.0005 -0.0226 0.0008 7. (1.98311) BD ( 1) C 2 - H 12 ( 58.97%) 0.7679* C 2 s( 26.11%)p 2.82( 73.76%)d 0.00( 0.13%) -0.0001 0.5101 0.0310 0.0013 0.0012 0.8052 0.0182 0.0052 0.0028 -0.2949 -0.0093 -0.0083 -0.0056 -0.0408 -0.0027 0.0007 -0.0005 -0.0200 -0.0008 -0.0048 0.0005 -0.0036 0.0023 0.0238 0.0024 -0.0163 -0.0025 ( 41.03%) 0.6405* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0053 -0.0009 -0.0200 0.0062 0.0034 8. (1.98057) BD ( 1) O 3 - O 4 ( 50.00%) 0.7071* O 3 s( 10.33%)p 8.66( 89.46%)d 0.02( 0.21%) -0.0001 0.3198 -0.0319 0.0023 -0.0005 0.4807 -0.0098 -0.0041 -0.0043 0.8124 -0.0382 -0.0046 -0.0049 -0.0249 0.0353 -0.0107 -0.0034 0.0359 -0.0004 0.0113 -0.0027 0.0120 0.0002 -0.0139 0.0001 -0.0180 -0.0021 ( 50.00%) 0.7071* O 4 s( 10.33%)p 8.66( 89.46%)d 0.02( 0.21%) -0.0001 0.3198 -0.0319 0.0023 -0.0005 -0.4807 0.0098 0.0041 0.0043 -0.8124 0.0382 0.0046 0.0049 -0.0249 0.0353 -0.0107 -0.0034 0.0359 -0.0004 -0.0113 0.0027 -0.0120 -0.0002 -0.0139 0.0001 -0.0180 -0.0021 9. (1.99270) BD ( 1) O 4 - C 5 ( 68.02%) 0.8247* O 4 s( 28.71%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5352 -0.0265 -0.0013 0.0002 -0.2370 -0.0045 0.0018 0.0001 0.3281 -0.0165 -0.0030 0.0022 0.7400 -0.0033 -0.0173 0.0010 -0.0022 -0.0017 -0.0164 -0.0015 0.0077 0.0022 0.0025 0.0001 0.0214 0.0025 ( 31.98%) 0.5655* C 5 s( 20.26%)p 3.92( 79.43%)d 0.02( 0.31%) 0.0001 0.4499 -0.0122 -0.0020 -0.0018 0.2079 -0.0061 -0.0004 -0.0024 -0.3178 -0.0140 0.0077 0.0011 -0.8051 0.0402 -0.0003 0.0061 -0.0025 -0.0072 -0.0185 -0.0076 0.0358 0.0044 -0.0136 0.0084 0.0299 0.0139 10. (1.98378) BD ( 1) C 5 - O 6 ( 32.15%) 0.5670* C 5 s( 21.35%)p 3.67( 78.46%)d 0.01( 0.19%) 0.0000 0.4618 -0.0161 -0.0009 -0.0014 0.0059 0.0096 0.0016 -0.0001 -0.7047 0.0025 0.0034 -0.0019 0.5349 -0.0416 0.0029 0.0007 -0.0001 -0.0014 0.0033 0.0001 -0.0251 -0.0174 -0.0292 -0.0031 -0.0065 0.0049 ( 67.85%) 0.8237* O 6 s( 27.71%)p 2.60( 72.03%)d 0.01( 0.26%) -0.0001 0.5261 -0.0154 0.0032 -0.0001 -0.0061 0.0016 -0.0035 -0.0002 0.7055 -0.0234 -0.0057 -0.0009 -0.4710 -0.0056 0.0069 0.0029 0.0012 -0.0003 -0.0004 0.0002 -0.0401 -0.0030 -0.0222 0.0005 0.0226 -0.0008 11. (1.98136) BD ( 1) C 5 - C 7 ( 50.92%) 0.7136* C 5 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) -0.0001 0.5690 -0.0179 0.0003 0.0004 0.5521 0.0072 -0.0059 0.0030 0.5593 0.0026 -0.0093 -0.0008 0.2394 0.0017 -0.0040 0.0021 0.0225 0.0015 0.0064 0.0026 0.0043 0.0031 0.0059 -0.0010 -0.0127 0.0012 ( 49.08%) 0.7006* C 7 s( 28.40%)p 2.52( 71.45%)d 0.01( 0.15%) 0.0004 0.5325 0.0210 0.0017 0.0001 -0.5633 0.0139 0.0098 -0.0004 -0.5810 0.0097 0.0093 0.0007 -0.2431 0.0026 0.0042 -0.0003 0.0317 -0.0035 0.0121 -0.0012 0.0135 -0.0016 -0.0014 0.0002 -0.0121 -0.0005 12. (1.98311) BD ( 1) C 5 - H 11 ( 58.97%) 0.7679* C 5 s( 26.11%)p 2.82( 73.76%)d 0.00( 0.13%) 0.0001 -0.5101 -0.0310 -0.0013 -0.0012 0.8052 0.0182 0.0052 0.0028 -0.2949 -0.0093 -0.0083 -0.0056 0.0408 0.0027 -0.0007 0.0005 0.0200 0.0008 -0.0048 0.0005 -0.0036 0.0023 -0.0238 -0.0024 0.0163 0.0025 ( 41.03%) 0.6405* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0053 0.0009 -0.0200 0.0062 -0.0034 13. (1.97955) BD ( 1) C 7 - H 8 ( 60.71%) 0.7792* C 7 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4852 -0.0050 -0.0007 -0.0001 -0.1952 -0.0140 0.0011 -0.0009 0.2993 -0.0041 0.0041 0.0007 0.7972 0.0038 0.0025 -0.0003 -0.0019 -0.0026 -0.0180 0.0013 0.0135 0.0020 0.0011 -0.0014 0.0213 0.0037 ( 39.29%) 0.6268* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 0.0026 -0.0061 -0.0147 14. (1.98604) BD ( 1) C 7 - H 9 ( 60.83%) 0.7800* C 7 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.09%) -0.0000 0.4929 -0.0068 0.0000 -0.0002 0.8015 0.0004 0.0037 0.0010 -0.3360 -0.0152 0.0020 0.0004 0.0227 -0.0047 -0.0001 -0.0003 -0.0201 -0.0037 0.0009 -0.0004 0.0019 -0.0018 0.0129 0.0038 -0.0171 0.0001 ( 39.17%) 0.6258* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0002 -0.0153 0.0058 -0.0007 15. (1.98170) BD ( 1) C 7 - H 10 ( 60.59%) 0.7784* C 7 s( 23.78%)p 3.20( 76.12%)d 0.00( 0.10%) -0.0001 0.4876 -0.0077 -0.0001 0.0002 -0.0004 -0.0126 0.0010 -0.0008 0.6765 -0.0037 0.0053 -0.0009 -0.5507 -0.0095 -0.0011 -0.0002 -0.0014 -0.0012 0.0074 -0.0040 -0.0253 -0.0035 -0.0145 -0.0018 0.0064 -0.0001 ( 39.41%) 0.6278* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 -0.0009 -0.0133 0.0096 16. (1.99928) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 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 17. (1.99928) CR ( 1) C 2 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 -0.0002 -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 18. (1.99978) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 19. (1.99978) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 20. (1.99928) 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 0.0002 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 21. (1.99975) CR ( 1) O 6 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 22. (1.99928) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0003 -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 23. (1.98503) LP ( 1) O 3 s( 60.23%)p 0.66( 39.75%)d 0.00( 0.02%) -0.0001 0.7758 0.0200 0.0004 -0.0000 -0.4484 -0.0066 -0.0006 -0.0021 -0.0531 -0.0062 -0.0011 0.0000 -0.4398 0.0003 0.0028 -0.0051 -0.0010 -0.0002 -0.0094 -0.0007 -0.0060 0.0015 -0.0078 0.0015 -0.0014 -0.0017 24. (1.94187) LP ( 2) O 3 s( 0.87%)p99.99( 99.08%)d 0.06( 0.05%) -0.0000 0.0931 0.0018 -0.0048 0.0001 0.7136 0.0145 0.0094 -0.0009 -0.4743 -0.0107 -0.0080 0.0013 -0.5061 -0.0079 -0.0053 -0.0002 0.0004 -0.0011 0.0070 -0.0005 -0.0123 0.0005 0.0110 -0.0008 -0.0125 -0.0002 25. (1.98503) LP ( 1) O 4 s( 60.23%)p 0.66( 39.75%)d 0.00( 0.02%) -0.0001 0.7758 0.0200 0.0004 -0.0000 0.4484 0.0066 0.0006 0.0021 0.0531 0.0062 0.0011 -0.0000 -0.4398 0.0003 0.0028 -0.0051 -0.0010 -0.0002 0.0094 0.0007 0.0060 -0.0015 -0.0078 0.0015 -0.0014 -0.0017 26. (1.94187) LP ( 2) O 4 s( 0.87%)p99.99( 99.08%)d 0.06( 0.05%) -0.0000 0.0931 0.0018 -0.0048 0.0001 -0.7136 -0.0145 -0.0094 0.0009 0.4743 0.0107 0.0080 -0.0013 -0.5061 -0.0079 -0.0053 -0.0002 0.0004 -0.0011 -0.0070 0.0005 0.0123 -0.0005 0.0110 -0.0008 -0.0125 -0.0002 27. (1.96125) LP ( 1) O 6 s( 44.58%)p 1.24( 55.31%)d 0.00( 0.11%) -0.0001 0.6674 0.0205 -0.0029 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7436 0.0089 0.0088 0.0048 0.0004 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0059 0.0007 -0.0321 0.0009 28. (1.92862) LP ( 2) O 6 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9991 0.0132 0.0038 -0.0007 0.0088 0.0098 -0.0021 -0.0005 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0386 0.0011 -0.0038 0.0006 0.0000 -0.0000 -0.0000 0.0000 29. (0.00267) RY*( 1) C 1 s( 13.60%)p 6.09( 82.79%)d 0.27( 3.61%) 0.0000 0.0039 0.3635 0.0622 -0.0020 -0.0193 0.2437 -0.0594 0.0247 -0.0048 -0.5506 0.0027 0.0131 -0.0018 0.6764 0.0514 0.0211 -0.0163 0.0543 -0.0736 0.0287 0.0307 -0.1114 -0.0277 -0.0928 0.0600 0.0171 30. (0.00187) RY*( 2) C 1 s( 5.41%)p16.47( 89.13%)d 1.01( 5.46%) 0.0000 0.0006 0.2325 -0.0080 0.0024 -0.0126 0.0527 -0.1013 0.0307 -0.0031 -0.6438 0.0836 0.0349 0.0050 -0.6722 0.0476 -0.0191 0.0342 0.0348 0.0835 0.0139 -0.0804 0.1163 0.0272 -0.1395 0.0375 -0.0583 31. (0.00057) RY*( 3) C 1 s( 26.95%)p 2.03( 54.69%)d 0.68( 18.35%) 0.0000 0.0054 0.3982 -0.3331 0.0028 -0.0068 -0.6274 -0.0038 0.1855 -0.0126 0.1105 0.1654 0.2608 0.0029 0.0515 0.0792 -0.0465 -0.0570 0.0594 -0.1091 0.0712 0.0661 -0.0991 0.1615 -0.0633 0.2880 -0.1805 32. (0.00032) RY*( 4) C 1 s( 22.62%)p 2.25( 50.98%)d 1.17( 26.41%) 0.0000 0.0033 -0.1139 0.4617 -0.0006 -0.0087 -0.5771 0.2273 -0.1232 -0.0292 -0.2676 -0.1001 -0.0466 0.0066 0.1187 -0.0851 0.0615 0.1938 -0.1008 -0.1271 -0.0127 -0.2131 0.1509 0.2304 0.0965 -0.2635 0.0001 33. (0.00020) RY*( 5) C 1 s( 1.60%)p20.80( 33.28%)d40.71( 65.12%) 0.0000 -0.0026 0.1070 0.0510 -0.0441 0.0028 0.2589 -0.0876 -0.3438 -0.0032 0.1743 0.0274 -0.0218 -0.0107 -0.0274 -0.2237 0.2394 0.0959 -0.0943 -0.1133 0.0526 -0.1231 -0.0081 0.6789 -0.2687 0.2424 -0.1020 34. (0.00016) RY*( 6) C 1 s( 2.68%)p14.98( 40.18%)d21.31( 57.14%) -0.0000 -0.0035 0.1534 -0.0345 -0.0458 0.0071 0.0482 0.2052 -0.2359 0.0007 0.0180 -0.3671 -0.0787 0.0228 -0.1556 0.3671 0.0298 -0.1103 0.1294 -0.4368 0.2834 0.4522 -0.0606 0.0940 0.0339 -0.2305 0.0130 35. (0.00010) RY*( 7) C 1 s( 7.78%)p 5.63( 43.82%)d 6.22( 48.40%) 36. (0.00007) RY*( 8) C 1 s( 3.03%)p 4.60( 13.96%)d27.38( 83.01%) 37. (0.00004) RY*( 9) C 1 s( 11.31%)p 4.89( 55.29%)d 2.95( 33.41%) 38. (0.00002) RY*(10) C 1 s( 24.66%)p 1.15( 28.24%)d 1.91( 47.11%) 39. (0.00002) RY*(11) C 1 s( 38.36%)p 0.81( 31.22%)d 0.79( 30.42%) 40. (0.00002) RY*(12) C 1 s( 6.27%)p 9.13( 57.25%)d 5.82( 36.48%) 41. (0.00000) RY*(13) C 1 s( 98.37%)p 0.01( 1.33%)d 0.00( 0.30%) 42. (0.00000) RY*(14) C 1 s( 0.64%)p 2.67( 1.70%)d99.99( 97.66%) 43. (0.00000) RY*(15) C 1 s( 8.31%)p 8.53( 70.89%)d 2.50( 20.80%) 44. (0.00000) RY*(16) C 1 s( 0.12%)p28.83( 3.56%)d99.99( 96.31%) 45. (0.00000) RY*(17) C 1 s( 4.54%)p20.20( 91.69%)d 0.83( 3.77%) 46. (0.00000) RY*(18) C 1 s( 4.96%)p 3.92( 19.41%)d15.26( 75.64%) 47. (0.00001) RY*(19) C 1 s( 3.29%)p24.67( 81.25%)d 4.69( 15.46%) 48. (0.00000) RY*(20) C 1 s( 4.27%)p 2.08( 8.90%)d20.34( 86.83%) 49. (0.00000) RY*(21) C 1 s( 8.57%)p 3.59( 30.76%)d 7.08( 60.67%) 50. (0.00000) RY*(22) C 1 s( 2.63%)p 3.86( 10.15%)d33.16( 87.22%) 51. (0.00893) RY*( 1) C 2 s( 0.64%)p99.99( 83.81%)d24.44( 15.55%) -0.0000 0.0006 -0.0478 0.0635 0.0066 -0.0077 -0.2964 0.0562 0.0085 -0.0162 -0.3968 -0.0586 -0.0042 -0.0658 -0.7546 -0.1060 0.0287 -0.0480 0.0185 -0.2252 0.0416 0.2821 -0.0625 -0.1216 0.0131 -0.0443 0.0074 52. (0.00444) RY*( 2) C 2 s( 26.37%)p 1.69( 44.52%)d 1.10( 29.11%) -0.0000 0.0058 0.5133 0.0004 -0.0145 -0.0384 0.1663 -0.0432 0.1061 0.0044 0.4407 0.0004 -0.0257 -0.0072 -0.4347 0.1315 0.0416 -0.3251 0.0380 0.2174 -0.0602 0.0515 -0.0024 0.3508 -0.0754 0.0397 0.0125 53. (0.00345) RY*( 3) C 2 s( 7.75%)p 6.53( 50.64%)d 5.37( 41.61%) 0.0000 0.0015 0.2763 0.0343 0.0013 -0.0216 -0.4555 0.1480 0.1565 0.0065 -0.3222 -0.1946 -0.0216 0.0173 0.2981 0.1237 -0.0740 -0.5793 0.0570 0.0717 -0.0988 -0.1798 -0.0047 -0.0285 0.0730 -0.1393 -0.0673 54. (0.00219) RY*( 4) C 2 s( 2.09%)p31.51( 65.74%)d15.43( 32.18%) 0.0000 0.0070 0.1108 -0.0850 -0.0361 0.0263 -0.6845 0.0399 -0.1078 -0.0139 0.3927 -0.0832 0.0645 0.0071 0.0822 -0.0501 -0.0084 0.2432 -0.0320 0.0936 0.0259 0.1639 -0.1486 -0.0993 -0.1761 0.4020 0.0269 55. (0.00175) RY*( 5) C 2 s( 5.30%)p 7.16( 37.95%)d10.71( 56.75%) -0.0000 0.0084 0.2290 0.0215 -0.0055 -0.0207 0.2386 -0.0340 0.1061 0.0077 -0.1374 -0.2066 -0.0451 0.0025 0.2936 -0.3951 -0.0615 -0.1381 0.0666 -0.3416 0.0940 0.5156 0.0307 0.1609 -0.1076 0.3297 -0.0748 56. (0.00109) RY*( 6) C 2 s( 2.00%)p 9.01( 18.03%)d39.99( 79.97%) 0.0000 -0.0052 -0.0887 0.1085 0.0186 0.0050 0.1096 0.2936 0.0079 -0.0092 0.0718 -0.0773 0.1119 0.0242 -0.1640 -0.0197 -0.1742 -0.1382 -0.0999 -0.3548 -0.1669 -0.4999 0.1468 -0.0478 0.0742 0.5718 0.1039 57. (0.00076) RY*( 7) C 2 s( 0.48%)p91.56( 43.77%)d99.99( 55.75%) 0.0000 0.0047 0.0576 0.0088 -0.0370 0.0019 -0.0194 -0.3288 0.0696 0.0082 -0.5170 0.1380 -0.0336 0.0164 -0.0087 0.1720 -0.0829 0.2125 0.0411 0.3396 -0.1088 -0.0764 -0.1195 0.3681 0.0331 0.4449 0.1696 58. (0.00058) RY*( 8) C 2 s( 24.33%)p 0.67( 16.24%)d 2.44( 59.43%) -0.0000 0.0014 0.4773 -0.1240 -0.0106 -0.0109 -0.1239 0.1716 0.0467 0.0325 -0.0596 0.2514 -0.2012 -0.0069 0.0491 -0.0501 -0.0454 0.4188 -0.2192 -0.4216 -0.1260 -0.1602 -0.0736 0.2479 0.1641 -0.2382 -0.0317 59. (0.00033) RY*( 9) C 2 s( 19.74%)p 2.01( 39.74%)d 2.05( 40.52%) -0.0000 -0.0007 0.2545 0.3567 -0.0736 -0.0021 -0.0180 -0.0750 0.3509 -0.0026 -0.0328 -0.2397 0.4505 -0.0056 -0.0412 -0.0419 -0.0577 0.3736 0.1042 0.1162 0.1492 -0.1021 0.3821 -0.1029 0.0551 -0.0771 -0.2076 60. (0.00021) RY*(10) C 2 s( 9.09%)p 3.47( 31.56%)d 6.53( 59.35%) -0.0000 0.0024 -0.1865 0.2271 -0.0674 0.0040 -0.1437 0.1653 -0.0377 0.0148 -0.0400 0.3115 -0.2128 -0.0033 -0.0223 -0.2679 0.2229 -0.0395 0.1740 0.0793 0.0309 -0.1872 0.1858 0.3131 -0.3693 0.0472 -0.4982 61. (0.00013) RY*(11) C 2 s( 5.76%)p 2.82( 16.21%)d13.55( 78.03%) -0.0000 0.0044 0.2100 -0.1031 -0.0529 -0.0047 0.1721 -0.2401 0.0110 -0.0031 -0.1351 -0.0467 0.0387 -0.0013 -0.0286 0.2275 -0.0139 0.0224 -0.1437 -0.1587 -0.0767 -0.1756 -0.2623 -0.3592 -0.6559 0.0185 -0.2624 62. (0.00011) RY*(12) C 2 s( 25.54%)p 0.80( 20.33%)d 2.12( 54.14%) -0.0000 0.0025 -0.3166 0.3929 -0.0266 0.0032 -0.1221 -0.1591 0.1522 0.0182 0.1594 -0.1688 0.2213 -0.0046 0.0542 0.1279 -0.1319 -0.0177 0.0107 -0.3127 -0.1027 -0.0031 -0.3811 0.4492 -0.1552 -0.2201 0.1141 63. (0.00006) RY*(13) C 2 s( 13.84%)p 4.56( 63.12%)d 1.66( 23.04%) 64. (0.00001) RY*(14) C 2 s( 2.14%)p 0.81( 1.73%)d44.82( 96.13%) 65. (0.00002) RY*(15) C 2 s( 27.34%)p 1.87( 51.02%)d 0.79( 21.63%) 66. (0.00001) RY*(16) C 2 s( 2.32%)p25.14( 58.32%)d16.97( 39.36%) 67. (0.00001) RY*(17) C 2 s( 7.11%)p 9.93( 70.56%)d 3.14( 22.33%) 68. (0.00000) RY*(18) C 2 s( 23.02%)p 3.27( 75.32%)d 0.07( 1.66%) 69. (0.00000) RY*(19) C 2 s( 92.49%)p 0.07( 6.29%)d 0.01( 1.22%) 70. (0.00001) RY*(20) C 2 s( 0.75%)p14.09( 10.64%)d99.99( 88.61%) 71. (0.00001) RY*(21) C 2 s( 1.13%)p80.13( 90.39%)d 7.52( 8.48%) 72. (0.00000) RY*(22) C 2 s( 0.64%)p 7.72( 4.94%)d99.99( 94.42%) 73. (0.00254) RY*( 1) O 3 s( 17.04%)p 4.05( 69.10%)d 0.81( 13.85%) 0.0000 0.0053 0.3907 0.1331 0.0020 0.0180 -0.7378 0.2314 0.0243 -0.0008 0.1161 -0.0282 0.0056 0.0100 0.1888 0.2054 0.0015 -0.0308 -0.0133 0.1012 0.0282 0.0918 -0.0008 0.3429 -0.0125 -0.0019 -0.0151 74. (0.00156) RY*( 2) O 3 s( 2.69%)p24.85( 66.85%)d11.32( 30.46%) -0.0000 0.0024 0.1615 -0.0287 -0.0001 -0.0036 0.0024 -0.0135 0.0085 -0.0139 -0.7128 0.0399 -0.0014 0.0169 -0.3649 0.1570 -0.0170 -0.0729 0.0348 0.1971 -0.0158 0.5076 -0.0100 -0.0055 0.0206 0.0248 -0.0128 75. (0.00073) RY*( 3) O 3 s( 45.94%)p 0.34( 15.49%)d 0.84( 38.56%) 0.0000 0.0085 0.6659 -0.1264 -0.0062 0.0328 0.1544 0.0374 0.0076 0.0431 0.1954 0.1453 0.0536 0.0060 -0.1596 -0.1950 -0.0315 -0.4895 0.0196 0.0566 0.0366 -0.1172 -0.0138 -0.2847 0.0263 0.2130 0.0033 76. (0.00059) RY*( 4) O 3 s( 7.58%)p 6.48( 49.11%)d 5.71( 43.30%) 0.0000 0.0128 0.2483 -0.1183 -0.0023 0.0083 0.3183 0.1489 0.0307 0.0334 0.2778 -0.2676 0.0489 0.0042 -0.4522 0.0758 0.0640 0.3764 -0.0303 -0.1470 0.0227 0.0976 0.0622 0.4784 -0.0596 0.1495 0.0130 77. (0.00030) RY*( 5) O 3 s( 6.86%)p 6.56( 44.94%)d 7.03( 48.21%) 0.0000 -0.0020 0.1621 0.2056 0.0007 0.0072 0.0229 -0.2150 0.0086 -0.0005 -0.3418 0.5210 0.0332 0.0057 0.0825 -0.0782 -0.0128 0.1580 0.0687 -0.4136 0.0296 -0.3110 0.0392 0.3100 -0.0459 0.2856 0.0494 78. (0.00023) RY*( 6) O 3 s( 23.36%)p 2.09( 48.82%)d 1.19( 27.82%) -0.0000 -0.0066 0.4815 -0.0355 -0.0205 -0.0066 0.2324 -0.0262 0.0083 -0.0325 -0.2111 -0.2940 0.0388 0.0272 0.5412 -0.0260 -0.0743 0.4064 -0.0238 -0.0989 -0.0072 0.0641 -0.0335 -0.2075 0.0575 -0.2153 -0.0684 79. (0.00016) RY*( 7) O 3 s( 10.56%)p 6.12( 64.56%)d 2.36( 24.88%) 0.0000 0.0110 -0.0580 0.3191 0.0150 0.0107 0.3109 0.5663 -0.0050 0.0061 0.0259 0.1202 -0.0984 0.0086 0.1490 0.4237 0.0391 -0.2631 0.0078 -0.3672 0.0528 0.1625 -0.0428 -0.0638 0.0148 -0.0513 0.0823 80. (0.00007) RY*( 8) O 3 s( 1.59%)p47.04( 74.91%)d14.76( 23.50%) 81. (0.00005) RY*( 9) O 3 s( 18.74%)p 2.35( 43.96%)d 1.99( 37.31%) 82. (0.00003) RY*(10) O 3 s( 20.52%)p 1.81( 37.22%)d 2.06( 42.26%) 83. (0.00000) RY*(11) O 3 s( 1.16%)p81.73( 94.77%)d 3.51( 4.07%) 84. (0.00000) RY*(12) O 3 s( 1.70%)p57.09( 97.20%)d 0.64( 1.10%) 85. (0.00000) RY*(13) O 3 s( 32.73%)p 1.10( 36.09%)d 0.95( 31.17%) 86. (0.00000) RY*(14) O 3 s( 1.13%)p 8.71( 9.81%)d79.12( 89.06%) 87. (0.00001) RY*(15) O 3 s( 0.13%)p99.99( 40.08%)d99.99( 59.80%) 88. (0.00000) RY*(16) O 3 s( 0.17%)p 6.43( 1.08%)d99.99( 98.75%) 89. (0.00000) RY*(17) O 3 s( 5.28%)p16.74( 88.41%)d 1.20( 6.31%) 90. (0.00000) RY*(18) O 3 s( 0.42%)p 1.67( 0.71%)d99.99( 98.87%) 91. (0.00000) RY*(19) O 3 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 92. (0.00000) RY*(20) O 3 s( 0.13%)p 9.75( 1.23%)d99.99( 98.64%) 93. (0.00001) RY*(21) O 3 s( 1.44%)p 9.37( 13.48%)d59.13( 85.08%) 94. (0.00000) RY*(22) O 3 s( 0.76%)p 3.45( 2.63%)d99.99( 96.61%) 95. (0.00254) RY*( 1) O 4 s( 17.04%)p 4.05( 69.10%)d 0.81( 13.85%) 0.0000 0.0053 0.3907 0.1331 0.0020 -0.0180 0.7378 -0.2314 -0.0243 0.0008 -0.1161 0.0282 -0.0056 0.0100 0.1888 0.2054 0.0015 -0.0308 -0.0133 -0.1012 -0.0282 -0.0918 0.0008 0.3429 -0.0125 -0.0019 -0.0151 96. (0.00156) RY*( 2) O 4 s( 2.69%)p24.85( 66.85%)d11.32( 30.46%) -0.0000 0.0024 0.1615 -0.0287 -0.0001 0.0036 -0.0024 0.0135 -0.0085 0.0139 0.7128 -0.0399 0.0014 0.0169 -0.3649 0.1570 -0.0170 -0.0729 0.0348 -0.1971 0.0158 -0.5076 0.0100 -0.0055 0.0206 0.0248 -0.0128 97. (0.00073) RY*( 3) O 4 s( 45.94%)p 0.34( 15.49%)d 0.84( 38.56%) 0.0000 0.0085 0.6659 -0.1264 -0.0062 -0.0328 -0.1544 -0.0374 -0.0076 -0.0431 -0.1954 -0.1453 -0.0536 0.0060 -0.1596 -0.1950 -0.0315 -0.4895 0.0196 -0.0566 -0.0366 0.1172 0.0138 -0.2847 0.0263 0.2130 0.0033 98. (0.00059) RY*( 4) O 4 s( 7.58%)p 6.48( 49.11%)d 5.71( 43.30%) 0.0000 0.0128 0.2483 -0.1183 -0.0023 -0.0083 -0.3183 -0.1489 -0.0307 -0.0334 -0.2778 0.2676 -0.0489 0.0042 -0.4522 0.0758 0.0640 0.3764 -0.0303 0.1470 -0.0227 -0.0976 -0.0622 0.4784 -0.0596 0.1495 0.0130 99. (0.00030) RY*( 5) O 4 s( 6.86%)p 6.56( 44.94%)d 7.03( 48.21%) 0.0000 -0.0020 0.1621 0.2056 0.0007 -0.0072 -0.0229 0.2150 -0.0086 0.0005 0.3418 -0.5210 -0.0332 0.0057 0.0825 -0.0782 -0.0128 0.1580 0.0687 0.4136 -0.0296 0.3110 -0.0392 0.3100 -0.0459 0.2856 0.0494 100. (0.00023) RY*( 6) O 4 s( 23.36%)p 2.09( 48.82%)d 1.19( 27.82%) -0.0000 -0.0066 0.4815 -0.0355 -0.0205 0.0066 -0.2324 0.0262 -0.0083 0.0325 0.2111 0.2940 -0.0388 0.0272 0.5412 -0.0260 -0.0743 0.4064 -0.0238 0.0989 0.0072 -0.0641 0.0335 -0.2075 0.0575 -0.2153 -0.0684 101. (0.00016) RY*( 7) O 4 s( 10.56%)p 6.12( 64.56%)d 2.36( 24.88%) 0.0000 0.0110 -0.0580 0.3191 0.0150 -0.0107 -0.3109 -0.5663 0.0050 -0.0061 -0.0259 -0.1202 0.0984 0.0086 0.1490 0.4237 0.0391 -0.2631 0.0078 0.3672 -0.0528 -0.1625 0.0428 -0.0638 0.0148 -0.0513 0.0823 102. (0.00007) RY*( 8) O 4 s( 1.59%)p47.04( 74.91%)d14.76( 23.50%) 103. (0.00005) RY*( 9) O 4 s( 18.74%)p 2.35( 43.96%)d 1.99( 37.31%) 104. (0.00003) RY*(10) O 4 s( 20.52%)p 1.81( 37.22%)d 2.06( 42.26%) 105. (0.00000) RY*(11) O 4 s( 1.16%)p81.73( 94.77%)d 3.51( 4.07%) 106. (0.00000) RY*(12) O 4 s( 1.70%)p57.09( 97.20%)d 0.64( 1.10%) 107. (0.00000) RY*(13) O 4 s( 32.73%)p 1.10( 36.09%)d 0.95( 31.17%) 108. (0.00000) RY*(14) O 4 s( 1.13%)p 8.71( 9.81%)d79.12( 89.06%) 109. (0.00001) RY*(15) O 4 s( 0.13%)p99.99( 40.08%)d99.99( 59.80%) 110. (0.00000) RY*(16) O 4 s( 0.17%)p 6.43( 1.08%)d99.99( 98.75%) 111. (0.00000) RY*(17) O 4 s( 5.28%)p16.74( 88.41%)d 1.20( 6.31%) 112. (0.00000) RY*(18) O 4 s( 0.42%)p 1.67( 0.71%)d99.99( 98.87%) 113. (0.00000) RY*(19) O 4 s( 99.92%)p 0.00( 0.06%)d 0.00( 0.02%) 114. (0.00000) RY*(20) O 4 s( 0.13%)p 9.75( 1.23%)d99.99( 98.64%) 115. (0.00001) RY*(21) O 4 s( 1.44%)p 9.37( 13.48%)d59.13( 85.08%) 116. (0.00000) RY*(22) O 4 s( 0.76%)p 3.45( 2.63%)d99.99( 96.61%) 117. (0.00893) RY*( 1) C 5 s( 0.64%)p99.99( 83.81%)d24.44( 15.55%) 0.0000 0.0006 -0.0478 0.0635 0.0066 0.0077 0.2964 -0.0562 -0.0085 0.0162 0.3968 0.0586 0.0042 -0.0658 -0.7546 -0.1060 0.0287 -0.0480 0.0185 0.2252 -0.0416 -0.2821 0.0625 -0.1216 0.0131 -0.0443 0.0074 118. (0.00444) RY*( 2) C 5 s( 26.37%)p 1.69( 44.52%)d 1.10( 29.11%) -0.0000 0.0058 0.5133 0.0004 -0.0145 0.0384 -0.1663 0.0432 -0.1061 -0.0044 -0.4407 -0.0004 0.0257 -0.0072 -0.4347 0.1315 0.0416 -0.3251 0.0380 -0.2174 0.0602 -0.0515 0.0024 0.3508 -0.0754 0.0397 0.0125 119. (0.00345) RY*( 3) C 5 s( 7.75%)p 6.53( 50.64%)d 5.37( 41.61%) -0.0000 0.0015 0.2763 0.0343 0.0013 0.0216 0.4555 -0.1480 -0.1565 -0.0065 0.3222 0.1946 0.0216 0.0173 0.2981 0.1237 -0.0740 -0.5793 0.0570 -0.0717 0.0988 0.1798 0.0047 -0.0285 0.0730 -0.1393 -0.0673 120. (0.00219) RY*( 4) C 5 s( 2.09%)p31.51( 65.74%)d15.43( 32.18%) 0.0000 0.0070 0.1108 -0.0850 -0.0361 -0.0263 0.6845 -0.0399 0.1078 0.0139 -0.3927 0.0832 -0.0645 0.0071 0.0822 -0.0501 -0.0084 0.2432 -0.0320 -0.0936 -0.0259 -0.1639 0.1486 -0.0993 -0.1761 0.4020 0.0269 121. (0.00175) RY*( 5) C 5 s( 5.30%)p 7.16( 37.95%)d10.71( 56.75%) -0.0000 0.0084 0.2290 0.0215 -0.0055 0.0207 -0.2386 0.0340 -0.1061 -0.0077 0.1374 0.2066 0.0451 0.0025 0.2936 -0.3951 -0.0615 -0.1381 0.0666 0.3416 -0.0940 -0.5156 -0.0307 0.1609 -0.1076 0.3297 -0.0748 122. (0.00109) RY*( 6) C 5 s( 2.00%)p 9.01( 18.03%)d39.99( 79.97%) 0.0000 -0.0052 -0.0887 0.1085 0.0186 -0.0050 -0.1096 -0.2936 -0.0079 0.0092 -0.0718 0.0773 -0.1119 0.0242 -0.1640 -0.0197 -0.1742 -0.1382 -0.0999 0.3548 0.1669 0.4999 -0.1468 -0.0478 0.0742 0.5718 0.1039 123. (0.00076) RY*( 7) C 5 s( 0.48%)p91.56( 43.77%)d99.99( 55.75%) -0.0000 0.0047 0.0576 0.0088 -0.0370 -0.0019 0.0194 0.3288 -0.0696 -0.0082 0.5170 -0.1380 0.0336 0.0164 -0.0087 0.1720 -0.0829 0.2125 0.0411 -0.3396 0.1088 0.0764 0.1195 0.3681 0.0331 0.4449 0.1696 124. (0.00058) RY*( 8) C 5 s( 24.33%)p 0.67( 16.24%)d 2.44( 59.43%) -0.0000 0.0014 0.4773 -0.1240 -0.0106 0.0109 0.1239 -0.1716 -0.0467 -0.0325 0.0596 -0.2514 0.2012 -0.0069 0.0491 -0.0501 -0.0454 0.4188 -0.2192 0.4216 0.1260 0.1602 0.0736 0.2479 0.1641 -0.2382 -0.0317 125. (0.00033) RY*( 9) C 5 s( 19.74%)p 2.01( 39.74%)d 2.05( 40.52%) 0.0000 -0.0007 0.2545 0.3567 -0.0736 0.0021 0.0180 0.0750 -0.3509 0.0026 0.0328 0.2397 -0.4505 -0.0056 -0.0412 -0.0419 -0.0577 0.3736 0.1042 -0.1162 -0.1492 0.1021 -0.3821 -0.1029 0.0551 -0.0771 -0.2076 126. (0.00021) RY*(10) C 5 s( 9.09%)p 3.47( 31.56%)d 6.53( 59.35%) -0.0000 0.0024 -0.1865 0.2271 -0.0674 -0.0040 0.1437 -0.1653 0.0377 -0.0148 0.0400 -0.3115 0.2128 -0.0033 -0.0223 -0.2679 0.2229 -0.0395 0.1740 -0.0793 -0.0309 0.1872 -0.1858 0.3131 -0.3693 0.0472 -0.4982 127. (0.00013) RY*(11) C 5 s( 5.76%)p 2.82( 16.21%)d13.55( 78.03%) -0.0000 0.0044 0.2100 -0.1031 -0.0529 0.0047 -0.1721 0.2401 -0.0110 0.0031 0.1351 0.0467 -0.0387 -0.0013 -0.0286 0.2275 -0.0139 0.0224 -0.1437 0.1587 0.0767 0.1756 0.2623 -0.3592 -0.6559 0.0185 -0.2624 128. (0.00011) RY*(12) C 5 s( 25.54%)p 0.80( 20.33%)d 2.12( 54.14%) -0.0000 0.0025 -0.3166 0.3929 -0.0266 -0.0032 0.1221 0.1591 -0.1522 -0.0182 -0.1594 0.1688 -0.2213 -0.0046 0.0542 0.1279 -0.1319 -0.0177 0.0107 0.3127 0.1027 0.0031 0.3811 0.4492 -0.1552 -0.2201 0.1141 129. (0.00006) RY*(13) C 5 s( 13.84%)p 4.56( 63.12%)d 1.66( 23.04%) 130. (0.00001) RY*(14) C 5 s( 2.14%)p 0.81( 1.73%)d44.82( 96.13%) 131. (0.00002) RY*(15) C 5 s( 27.34%)p 1.87( 51.02%)d 0.79( 21.63%) 132. (0.00001) RY*(16) C 5 s( 2.32%)p25.14( 58.32%)d16.97( 39.36%) 133. (0.00001) RY*(17) C 5 s( 7.11%)p 9.93( 70.56%)d 3.14( 22.33%) 134. (0.00000) RY*(18) C 5 s( 23.02%)p 3.27( 75.32%)d 0.07( 1.66%) 135. (0.00000) RY*(19) C 5 s( 92.49%)p 0.07( 6.29%)d 0.01( 1.22%) 136. (0.00001) RY*(20) C 5 s( 0.75%)p14.09( 10.64%)d99.99( 88.61%) 137. (0.00001) RY*(21) C 5 s( 1.13%)p80.13( 90.39%)d 7.52( 8.48%) 138. (0.00000) RY*(22) C 5 s( 0.64%)p 7.72( 4.94%)d99.99( 94.42%) 139. (0.00808) RY*( 1) O 6 s( 88.29%)p 0.13( 11.15%)d 0.01( 0.56%) 0.0000 0.0050 0.9391 0.0302 -0.0012 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0254 -0.2686 -0.1862 0.0635 -0.0358 -0.0610 -0.0000 0.0000 -0.0000 -0.0000 0.0215 0.0045 -0.0053 -0.0084 140. (0.00425) RY*( 2) O 6 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0138 0.7596 -0.3682 0.0264 0.0125 0.4835 0.2154 -0.0024 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0154 0.0732 -0.0260 -0.0047 0.0000 -0.0000 -0.0000 0.0000 141. (0.00178) RY*( 3) O 6 s( 6.27%)p13.94( 87.40%)d 1.01( 6.33%) 0.0000 0.0064 0.2493 0.0218 0.0024 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0202 0.9325 -0.0562 -0.0294 -0.0993 -0.0045 -0.0000 0.0000 -0.0000 -0.0000 0.1776 0.0481 0.0303 0.1367 142. (0.00065) RY*( 4) O 6 s( 6.27%)p13.27( 83.21%)d 1.68( 10.52%) -0.0000 -0.0170 0.2049 0.1418 -0.0186 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0110 0.0619 0.9071 -0.0734 0.1053 -0.0138 0.0000 0.0000 -0.0000 -0.0000 -0.2265 -0.0576 -0.1962 -0.0281 143. (0.00064) RY*( 5) O 6 s( 0.00%)p 1.00( 96.65%)d 0.03( 3.35%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0884 0.1376 0.0075 0.0098 -0.1828 0.9505 0.0524 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1179 0.0362 0.1313 -0.0324 -0.0000 -0.0000 0.0000 0.0000 144. (0.00049) RY*( 6) O 6 s( 0.00%)p 1.00( 89.80%)d 0.11( 10.20%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0036 -0.3748 0.2912 -0.0320 0.0478 0.8147 0.0321 0.0678 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0074 -0.0031 0.3177 0.0325 0.0000 -0.0000 -0.0000 0.0000 145. (0.00019) RY*( 7) O 6 s( 20.91%)p 0.60( 12.55%)d 3.18( 66.54%) 0.0000 0.0139 -0.0154 0.4563 0.0225 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0123 -0.1313 0.1716 -0.2805 -0.3768 0.1435 0.0000 -0.0000 0.0000 0.0000 0.5589 -0.1485 0.3762 -0.1641 146. (0.00015) RY*( 8) O 6 s( 11.06%)p 0.90( 9.92%)d 7.15( 79.03%) 0.0000 0.0140 -0.0156 0.3318 0.0053 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0264 -0.0522 -0.1382 -0.2768 0.5583 0.1177 0.0000 -0.0000 0.0000 0.0000 0.3815 0.0023 -0.5126 0.2374 147. (0.00012) RY*( 9) O 6 s( 0.00%)p 1.00( 33.06%)d 2.03( 66.94%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0122 0.3523 0.3651 0.0289 0.0233 -0.1683 -0.1823 0.1006 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.2525 -0.0739 0.5572 -0.5383 0.0000 -0.0000 -0.0000 0.0000 148. (0.00007) RY*(10) O 6 s( 0.00%)p 1.00( 65.08%)d 0.54( 34.92%) 149. (0.00007) RY*(11) O 6 s( 38.30%)p 0.33( 12.46%)d 1.29( 49.24%) 150. (0.00002) RY*(12) O 6 s( 0.96%)p 1.00( 0.97%)d99.99( 98.07%) 151. (0.00000) RY*(13) O 6 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 152. (0.00000) RY*(14) O 6 s( 99.88%)p 0.00( 0.06%)d 0.00( 0.07%) 153. (0.00001) RY*(15) O 6 s( 0.00%)p 1.00( 8.42%)d10.87( 91.58%) 154. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 2.28%)d42.85( 97.72%) 155. (0.00000) RY*(17) O 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 156. (0.00001) RY*(18) O 6 s( 0.00%)p 1.00( 6.28%)d14.93( 93.72%) 157. (0.00000) RY*(19) O 6 s( 21.48%)p 3.52( 75.50%)d 0.14( 3.03%) 158. (0.00000) RY*(20) O 6 s( 0.02%)p99.99( 1.92%)d99.99( 98.07%) 159. (0.00001) RY*(21) O 6 s( 6.03%)p 0.45( 2.70%)d15.13( 91.27%) 160. (0.00000) RY*(22) O 6 s( 0.54%)p 4.62( 2.48%)d99.99( 96.99%) 161. (0.00267) RY*( 1) C 7 s( 13.60%)p 6.09( 82.79%)d 0.27( 3.61%) 0.0000 0.0039 0.3635 0.0622 -0.0020 0.0193 -0.2437 0.0594 -0.0247 0.0048 0.5506 -0.0027 -0.0131 -0.0018 0.6764 0.0514 0.0211 -0.0163 0.0543 0.0736 -0.0287 -0.0307 0.1114 -0.0277 -0.0928 0.0600 0.0171 162. (0.00187) RY*( 2) C 7 s( 5.41%)p16.47( 89.13%)d 1.01( 5.46%) 0.0000 0.0006 0.2325 -0.0080 0.0024 0.0126 -0.0527 0.1013 -0.0307 0.0031 0.6438 -0.0836 -0.0349 0.0050 -0.6722 0.0476 -0.0191 0.0342 0.0348 -0.0835 -0.0139 0.0804 -0.1163 0.0272 -0.1395 0.0375 -0.0583 163. (0.00057) RY*( 3) C 7 s( 26.95%)p 2.03( 54.69%)d 0.68( 18.35%) 0.0000 0.0054 0.3982 -0.3331 0.0028 0.0068 0.6274 0.0038 -0.1855 0.0126 -0.1105 -0.1654 -0.2608 0.0029 0.0515 0.0792 -0.0465 -0.0570 0.0594 0.1091 -0.0712 -0.0661 0.0991 0.1615 -0.0633 0.2880 -0.1805 164. (0.00032) RY*( 4) C 7 s( 22.62%)p 2.25( 50.98%)d 1.17( 26.41%) 0.0000 0.0033 -0.1139 0.4617 -0.0006 0.0087 0.5771 -0.2273 0.1232 0.0292 0.2676 0.1001 0.0466 0.0066 0.1187 -0.0851 0.0615 0.1938 -0.1008 0.1271 0.0127 0.2131 -0.1509 0.2304 0.0965 -0.2635 0.0001 165. (0.00020) RY*( 5) C 7 s( 1.60%)p20.80( 33.28%)d40.71( 65.12%) 0.0000 -0.0026 0.1070 0.0510 -0.0441 -0.0028 -0.2589 0.0876 0.3438 0.0032 -0.1743 -0.0274 0.0218 -0.0107 -0.0274 -0.2237 0.2394 0.0959 -0.0943 0.1133 -0.0526 0.1231 0.0081 0.6789 -0.2687 0.2424 -0.1020 166. (0.00016) RY*( 6) C 7 s( 2.68%)p14.98( 40.18%)d21.31( 57.14%) -0.0000 -0.0035 0.1534 -0.0345 -0.0458 -0.0071 -0.0482 -0.2052 0.2359 -0.0007 -0.0180 0.3671 0.0787 0.0228 -0.1556 0.3671 0.0298 -0.1103 0.1294 0.4368 -0.2834 -0.4522 0.0606 0.0940 0.0339 -0.2305 0.0130 167. (0.00010) RY*( 7) C 7 s( 7.78%)p 5.63( 43.82%)d 6.22( 48.40%) 168. (0.00007) RY*( 8) C 7 s( 3.03%)p 4.60( 13.96%)d27.38( 83.01%) 169. (0.00004) RY*( 9) C 7 s( 11.31%)p 4.89( 55.29%)d 2.95( 33.41%) 170. (0.00002) RY*(10) C 7 s( 24.66%)p 1.15( 28.24%)d 1.91( 47.11%) 171. (0.00002) RY*(11) C 7 s( 38.36%)p 0.81( 31.22%)d 0.79( 30.42%) 172. (0.00002) RY*(12) C 7 s( 6.27%)p 9.13( 57.25%)d 5.82( 36.48%) 173. (0.00000) RY*(13) C 7 s( 98.37%)p 0.01( 1.33%)d 0.00( 0.30%) 174. (0.00000) RY*(14) C 7 s( 0.64%)p 2.67( 1.70%)d99.99( 97.66%) 175. (0.00000) RY*(15) C 7 s( 8.31%)p 8.53( 70.89%)d 2.50( 20.80%) 176. (0.00000) RY*(16) C 7 s( 0.12%)p28.83( 3.56%)d99.99( 96.31%) 177. (0.00000) RY*(17) C 7 s( 4.54%)p20.20( 91.69%)d 0.83( 3.77%) 178. (0.00000) RY*(18) C 7 s( 4.96%)p 3.92( 19.41%)d15.26( 75.64%) 179. (0.00001) RY*(19) C 7 s( 3.29%)p24.67( 81.25%)d 4.69( 15.46%) 180. (0.00000) RY*(20) C 7 s( 4.27%)p 2.08( 8.90%)d20.34( 86.83%) 181. (0.00000) RY*(21) C 7 s( 8.57%)p 3.59( 30.76%)d 7.08( 60.67%) 182. (0.00000) RY*(22) C 7 s( 2.63%)p 3.86( 10.15%)d33.16( 87.22%) 183. (0.00063) RY*( 1) H 8 s( 94.77%)p 0.06( 5.23%) -0.0032 0.9735 -0.0037 -0.0591 -0.1320 -0.1771 184. (0.00017) RY*( 2) H 8 s( 75.97%)p 0.32( 24.03%) 0.0021 -0.0064 0.8716 -0.4764 0.1137 0.0210 185. (0.00011) RY*( 3) H 8 s( 2.59%)p37.65( 97.41%) 0.0004 0.0960 0.1291 0.4272 0.8528 -0.2534 186. (0.00008) RY*( 4) H 8 s( 19.72%)p 4.07( 80.28%) 187. (0.00002) RY*( 5) H 8 s( 6.98%)p13.32( 93.02%) 188. (0.00203) RY*( 1) H 9 s( 99.85%)p 0.00( 0.15%) -0.0029 0.9992 -0.0007 -0.0384 0.0011 0.0080 189. (0.00016) RY*( 2) H 9 s( 79.85%)p 0.25( 20.15%) 0.0057 0.0162 0.8934 0.3488 -0.1276 -0.2522 190. (0.00012) RY*( 3) H 9 s( 0.38%)p99.99( 99.62%) -0.0017 -0.0166 0.0592 -0.4508 -0.8898 0.0354 191. (0.00011) RY*( 4) H 9 s( 3.80%)p25.28( 96.20%) 0.0037 -0.0005 0.1950 0.1819 -0.0409 0.9629 192. (0.00004) RY*( 5) H 9 s( 16.15%)p 5.19( 83.85%) 193. (0.00076) RY*( 1) H 10 s( 95.56%)p 0.05( 4.44%) -0.0032 0.9775 0.0027 -0.1075 -0.1742 0.0502 194. (0.00015) RY*( 2) H 10 s( 41.25%)p 1.42( 58.75%) -0.0005 -0.0932 0.6355 -0.5128 -0.3302 -0.4642 195. (0.00010) RY*( 3) H 10 s( 24.88%)p 3.02( 75.12%) 0.0049 0.0746 0.4931 -0.2510 0.7066 0.4347 196. (0.00008) RY*( 4) H 10 s( 30.61%)p 2.27( 69.39%) 197. (0.00003) RY*( 5) H 10 s( 7.73%)p11.94( 92.27%) 198. (0.00145) RY*( 1) H 11 s( 99.00%)p 0.01( 1.00%) -0.0053 0.9950 0.0022 0.0267 0.0943 0.0188 199. (0.00033) RY*( 2) H 11 s( 88.59%)p 0.13( 11.41%) -0.0022 -0.0319 0.9407 0.2325 0.2437 0.0250 200. (0.00012) RY*( 3) H 11 s( 4.36%)p21.96( 95.64%) -0.0097 0.0850 0.1904 0.2293 -0.9166 -0.2523 201. (0.00006) RY*( 4) H 11 s( 8.02%)p11.46( 91.98%) 202. (0.00003) RY*( 5) H 11 s( 0.07%)p99.99( 99.93%) 203. (0.00145) RY*( 1) H 12 s( 99.00%)p 0.01( 1.00%) -0.0053 0.9950 0.0022 -0.0267 -0.0943 0.0188 204. (0.00033) RY*( 2) H 12 s( 88.59%)p 0.13( 11.41%) -0.0022 -0.0319 0.9407 -0.2325 -0.2437 0.0250 205. (0.00012) RY*( 3) H 12 s( 4.36%)p21.96( 95.64%) -0.0097 0.0850 0.1904 -0.2293 0.9166 -0.2523 206. (0.00006) RY*( 4) H 12 s( 8.02%)p11.46( 91.98%) 207. (0.00003) RY*( 5) H 12 s( 0.07%)p99.99( 99.93%) 208. (0.00076) RY*( 1) H 13 s( 95.56%)p 0.05( 4.44%) -0.0032 0.9775 0.0027 0.1075 0.1742 0.0502 209. (0.00015) RY*( 2) H 13 s( 41.25%)p 1.42( 58.75%) -0.0005 -0.0932 0.6355 0.5128 0.3302 -0.4642 210. (0.00010) RY*( 3) H 13 s( 24.88%)p 3.02( 75.12%) 0.0049 0.0746 0.4931 0.2510 -0.7066 0.4347 211. (0.00008) RY*( 4) H 13 s( 30.61%)p 2.27( 69.39%) 212. (0.00003) RY*( 5) H 13 s( 7.73%)p11.94( 92.27%) 213. (0.00063) RY*( 1) H 14 s( 94.77%)p 0.06( 5.23%) -0.0032 0.9735 -0.0037 0.0591 0.1320 -0.1771 214. (0.00017) RY*( 2) H 14 s( 75.97%)p 0.32( 24.03%) 0.0021 -0.0064 0.8716 0.4764 -0.1137 0.0210 215. (0.00011) RY*( 3) H 14 s( 2.59%)p37.65( 97.41%) 0.0004 0.0960 0.1291 -0.4272 -0.8528 -0.2534 216. (0.00008) RY*( 4) H 14 s( 19.72%)p 4.07( 80.28%) 217. (0.00002) RY*( 5) H 14 s( 6.98%)p13.32( 93.02%) 218. (0.00203) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) -0.0029 0.9992 -0.0007 0.0384 -0.0011 0.0080 219. (0.00016) RY*( 2) H 15 s( 79.85%)p 0.25( 20.15%) 0.0057 0.0162 0.8934 -0.3488 0.1276 -0.2522 220. (0.00012) RY*( 3) H 15 s( 0.38%)p99.99( 99.62%) -0.0017 -0.0166 0.0592 0.4508 0.8898 0.0354 221. (0.00011) RY*( 4) H 15 s( 3.80%)p25.28( 96.20%) 0.0037 -0.0005 0.1950 -0.1819 0.0409 0.9629 222. (0.00004) RY*( 5) H 15 s( 16.15%)p 5.19( 83.85%) 223. (0.01840) BD*( 1) C 1 - C 2 ( 50.92%) 0.7136* C 1 s( 28.40%)p 2.52( 71.45%)d 0.01( 0.15%) 0.0004 0.5325 0.0210 0.0017 0.0001 0.5633 -0.0139 -0.0098 0.0004 0.5810 -0.0097 -0.0093 -0.0007 -0.2431 0.0026 0.0042 -0.0003 0.0317 -0.0035 -0.0121 0.0012 -0.0135 0.0016 -0.0014 0.0002 -0.0121 -0.0005 ( 49.08%) -0.7006* C 2 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) -0.0001 0.5690 -0.0179 0.0003 0.0004 -0.5521 -0.0072 0.0059 -0.0030 -0.5593 -0.0026 0.0093 0.0008 0.2394 0.0017 -0.0040 0.0021 0.0225 0.0015 -0.0064 -0.0026 -0.0043 -0.0031 0.0059 -0.0010 -0.0127 0.0012 224. (0.00500) BD*( 1) C 1 - H 13 ( 39.41%) 0.6278* C 1 s( 23.78%)p 3.20( 76.12%)d 0.00( 0.10%) -0.0001 0.4876 -0.0077 -0.0001 0.0002 0.0004 0.0126 -0.0010 0.0008 -0.6765 0.0037 -0.0053 0.0009 -0.5507 -0.0095 -0.0011 -0.0002 -0.0014 -0.0012 -0.0074 0.0040 0.0253 0.0035 -0.0145 -0.0018 0.0064 -0.0001 ( 60.59%) -0.7784* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0003 0.0002 0.0009 0.0133 0.0096 225. (0.00423) BD*( 1) C 1 - H 14 ( 39.29%) 0.6268* C 1 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4852 0.0050 0.0007 0.0001 -0.1952 -0.0140 0.0011 -0.0009 0.2993 -0.0041 0.0041 0.0007 -0.7972 -0.0038 -0.0025 0.0003 0.0019 0.0026 -0.0180 0.0013 0.0135 0.0020 -0.0011 0.0014 -0.0213 -0.0037 ( 60.71%) -0.7792* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 0.0026 -0.0061 0.0147 226. (0.00751) BD*( 1) C 1 - H 15 ( 39.17%) 0.6258* C 1 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.09%) -0.0000 0.4929 -0.0068 0.0000 -0.0002 -0.8015 -0.0004 -0.0037 -0.0010 0.3360 0.0152 -0.0020 -0.0004 0.0227 -0.0047 -0.0001 -0.0003 -0.0201 -0.0037 -0.0009 0.0004 -0.0019 0.0018 0.0129 0.0038 -0.0171 0.0001 ( 60.83%) -0.7800* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0002 0.0153 -0.0058 -0.0007 227. (0.04770) BD*( 1) C 2 - O 3 ( 68.02%) 0.8247* C 2 s( 20.26%)p 3.92( 79.43%)d 0.02( 0.31%) 0.0001 0.4499 -0.0122 -0.0020 -0.0018 -0.2079 0.0061 0.0004 0.0024 0.3178 0.0140 -0.0077 -0.0011 -0.8051 0.0402 -0.0003 0.0061 -0.0025 -0.0072 0.0185 0.0076 -0.0358 -0.0044 -0.0136 0.0084 0.0299 0.0139 ( 31.98%) -0.5655* O 3 s( 28.71%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5352 -0.0265 -0.0013 0.0002 0.2370 0.0045 -0.0018 -0.0001 -0.3281 0.0165 0.0030 -0.0022 0.7400 -0.0033 -0.0173 0.0010 -0.0022 -0.0017 0.0164 0.0015 -0.0077 -0.0022 0.0025 0.0001 0.0214 0.0025 228. (0.05491) BD*( 1) C 2 - O 6 ( 67.85%) 0.8237* C 2 s( 21.35%)p 3.67( 78.46%)d 0.01( 0.19%) -0.0000 -0.4618 0.0161 0.0009 0.0014 0.0059 0.0096 0.0016 -0.0001 -0.7047 0.0025 0.0034 -0.0019 -0.5349 0.0416 -0.0029 -0.0007 0.0001 0.0014 0.0033 0.0001 -0.0251 -0.0174 0.0292 0.0031 0.0065 -0.0049 ( 32.15%) -0.5670* O 6 s( 27.71%)p 2.60( 72.03%)d 0.01( 0.26%) 0.0001 -0.5261 0.0154 -0.0032 0.0001 -0.0061 0.0016 -0.0035 -0.0002 0.7055 -0.0234 -0.0057 -0.0009 0.4710 0.0056 -0.0069 -0.0029 -0.0012 0.0003 -0.0004 0.0002 -0.0401 -0.0030 0.0222 -0.0005 -0.0226 0.0008 229. (0.04479) BD*( 1) C 2 - H 12 ( 41.03%) 0.6405* C 2 s( 26.11%)p 2.82( 73.76%)d 0.00( 0.13%) 0.0001 -0.5101 -0.0310 -0.0013 -0.0012 -0.8052 -0.0182 -0.0052 -0.0028 0.2949 0.0093 0.0083 0.0056 0.0408 0.0027 -0.0007 0.0005 0.0200 0.0008 0.0048 -0.0005 0.0036 -0.0023 -0.0238 -0.0024 0.0163 0.0025 ( 58.97%) -0.7679* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0053 0.0009 0.0200 -0.0062 -0.0034 230. (0.03514) BD*( 1) O 3 - O 4 ( 50.00%) 0.7071* O 3 s( 10.33%)p 8.66( 89.46%)d 0.02( 0.21%) -0.0001 0.3198 -0.0319 0.0023 -0.0005 0.4807 -0.0098 -0.0041 -0.0043 0.8124 -0.0382 -0.0046 -0.0049 -0.0249 0.0353 -0.0107 -0.0034 0.0359 -0.0004 0.0113 -0.0027 0.0120 0.0002 -0.0139 0.0001 -0.0180 -0.0021 ( 50.00%) -0.7071* O 4 s( 10.33%)p 8.66( 89.46%)d 0.02( 0.21%) -0.0001 0.3198 -0.0319 0.0023 -0.0005 -0.4807 0.0098 0.0041 0.0043 -0.8124 0.0382 0.0046 0.0049 -0.0249 0.0353 -0.0107 -0.0034 0.0359 -0.0004 -0.0113 0.0027 -0.0120 -0.0002 -0.0139 0.0001 -0.0180 -0.0021 231. (0.04770) BD*( 1) O 4 - C 5 ( 31.98%) 0.5655* O 4 s( 28.71%)p 2.48( 71.20%)d 0.00( 0.08%) -0.0000 -0.5352 0.0265 0.0013 -0.0002 0.2370 0.0045 -0.0018 -0.0001 -0.3281 0.0165 0.0030 -0.0022 -0.7400 0.0033 0.0173 -0.0010 0.0022 0.0017 0.0164 0.0015 -0.0077 -0.0022 -0.0025 -0.0001 -0.0214 -0.0025 ( 68.02%) -0.8247* C 5 s( 20.26%)p 3.92( 79.43%)d 0.02( 0.31%) -0.0001 -0.4499 0.0122 0.0020 0.0018 -0.2079 0.0061 0.0004 0.0024 0.3178 0.0140 -0.0077 -0.0011 0.8051 -0.0402 0.0003 -0.0061 0.0025 0.0072 0.0185 0.0076 -0.0358 -0.0044 0.0136 -0.0084 -0.0299 -0.0139 232. (0.05491) BD*( 1) C 5 - O 6 ( 67.85%) 0.8237* C 5 s( 21.35%)p 3.67( 78.46%)d 0.01( 0.19%) 0.0000 0.4618 -0.0161 -0.0009 -0.0014 0.0059 0.0096 0.0016 -0.0001 -0.7047 0.0025 0.0034 -0.0019 0.5349 -0.0416 0.0029 0.0007 -0.0001 -0.0014 0.0033 0.0001 -0.0251 -0.0174 -0.0292 -0.0031 -0.0065 0.0049 ( 32.15%) -0.5670* O 6 s( 27.71%)p 2.60( 72.03%)d 0.01( 0.26%) -0.0001 0.5261 -0.0154 0.0032 -0.0001 -0.0061 0.0016 -0.0035 -0.0002 0.7055 -0.0234 -0.0057 -0.0009 -0.4710 -0.0056 0.0069 0.0029 0.0012 -0.0003 -0.0004 0.0002 -0.0401 -0.0030 -0.0222 0.0005 0.0226 -0.0008 233. (0.01840) BD*( 1) C 5 - C 7 ( 49.08%) 0.7006* C 5 s( 32.41%)p 2.08( 67.51%)d 0.00( 0.08%) 0.0001 -0.5690 0.0179 -0.0003 -0.0004 -0.5521 -0.0072 0.0059 -0.0030 -0.5593 -0.0026 0.0093 0.0008 -0.2394 -0.0017 0.0040 -0.0021 -0.0225 -0.0015 -0.0064 -0.0026 -0.0043 -0.0031 -0.0059 0.0010 0.0127 -0.0012 ( 50.92%) -0.7136* C 7 s( 28.40%)p 2.52( 71.45%)d 0.01( 0.15%) -0.0004 -0.5325 -0.0210 -0.0017 -0.0001 0.5633 -0.0139 -0.0098 0.0004 0.5810 -0.0097 -0.0093 -0.0007 0.2431 -0.0026 -0.0042 0.0003 -0.0317 0.0035 -0.0121 0.0012 -0.0135 0.0016 0.0014 -0.0002 0.0121 0.0005 234. (0.04479) BD*( 1) C 5 - H 11 ( 41.03%) 0.6405* C 5 s( 26.11%)p 2.82( 73.76%)d 0.00( 0.13%) -0.0001 0.5101 0.0310 0.0013 0.0012 -0.8052 -0.0182 -0.0052 -0.0028 0.2949 0.0093 0.0083 0.0056 -0.0408 -0.0027 0.0007 -0.0005 -0.0200 -0.0008 0.0048 -0.0005 0.0036 -0.0023 0.0238 0.0024 -0.0163 -0.0025 ( 58.97%) -0.7679* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0053 -0.0009 0.0200 -0.0062 0.0034 235. (0.00423) BD*( 1) C 7 - H 8 ( 39.29%) 0.6268* C 7 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4852 0.0050 0.0007 0.0001 0.1952 0.0140 -0.0011 0.0009 -0.2993 0.0041 -0.0041 -0.0007 -0.7972 -0.0038 -0.0025 0.0003 0.0019 0.0026 0.0180 -0.0013 -0.0135 -0.0020 -0.0011 0.0014 -0.0213 -0.0037 ( 60.71%) -0.7792* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 -0.0026 0.0061 0.0147 236. (0.00751) BD*( 1) C 7 - H 9 ( 39.17%) 0.6258* C 7 s( 24.30%)p 3.11( 75.61%)d 0.00( 0.09%) 0.0000 -0.4929 0.0068 -0.0000 0.0002 -0.8015 -0.0004 -0.0037 -0.0010 0.3360 0.0152 -0.0020 -0.0004 -0.0227 0.0047 0.0001 0.0003 0.0201 0.0037 -0.0009 0.0004 -0.0019 0.0018 -0.0129 -0.0038 0.0171 -0.0001 ( 60.83%) -0.7800* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0002 0.0153 -0.0058 0.0007 237. (0.00500) BD*( 1) C 7 - H 10 ( 39.41%) 0.6278* C 7 s( 23.78%)p 3.20( 76.12%)d 0.00( 0.10%) 0.0001 -0.4876 0.0077 0.0001 -0.0002 0.0004 0.0126 -0.0010 0.0008 -0.6765 0.0037 -0.0053 0.0009 0.5507 0.0095 0.0011 0.0002 0.0014 0.0012 -0.0074 0.0040 0.0253 0.0035 0.0145 0.0018 -0.0064 0.0001 ( 60.59%) -0.7784* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0003 -0.0002 0.0009 0.0133 -0.0096 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 106.4 45.8 -- -- -- 73.0 224.8 1.2 5. BD ( 1) C 2 - O 3 153.8 125.5 153.4 121.6 1.8 28.6 307.6 2.6 6. BD ( 1) C 2 - O 6 53.1 90.0 54.7 91.4 1.9 124.6 270.7 2.3 8. BD ( 1) O 3 - O 4 90.0 60.0 90.2 58.8 1.1 90.2 238.8 1.1 9. BD ( 1) O 4 - C 5 26.2 125.5 28.6 127.6 2.6 153.4 301.6 1.8 10. BD ( 1) C 5 - O 6 53.1 270.0 54.7 271.4 1.9 124.6 90.7 2.3 11. BD ( 1) C 5 - C 7 73.6 45.8 73.0 44.8 1.2 -- -- -- 23. LP ( 1) O 3 -- -- 133.7 187.5 -- -- -- -- 24. LP ( 2) O 3 -- -- 120.4 326.3 -- -- -- -- 25. LP ( 1) O 4 -- -- 133.7 7.5 -- -- -- -- 26. LP ( 2) O 4 -- -- 120.4 146.3 -- -- -- -- 27. LP ( 1) O 6 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 2) O 6 -- -- 90.0 0.9 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 73. RY*( 1) O 3 0.52 1.75 0.027 1. BD ( 1) C 1 - C 2 /140. RY*( 2) O 6 0.72 1.54 0.030 1. BD ( 1) C 1 - C 2 /230. BD*( 1) O 3 - O 4 2.07 0.72 0.035 1. BD ( 1) C 1 - C 2 /232. BD*( 1) C 5 - O 6 1.40 0.93 0.032 2. BD ( 1) C 1 - H 13 /227. BD*( 1) C 2 - O 3 0.58 0.77 0.019 2. BD ( 1) C 1 - H 13 /228. BD*( 1) C 2 - O 6 4.42 0.78 0.053 3. BD ( 1) C 1 - H 14 /227. BD*( 1) C 2 - O 3 4.14 0.77 0.051 4. BD ( 1) C 1 - H 15 /227. BD*( 1) C 2 - O 3 0.75 0.77 0.022 4. BD ( 1) C 1 - H 15 /228. BD*( 1) C 2 - O 6 0.63 0.78 0.020 4. BD ( 1) C 1 - H 15 /229. BD*( 1) C 2 - H 12 2.71 0.89 0.044 5. BD ( 1) C 2 - O 3 /225. BD*( 1) C 1 - H 14 1.09 1.23 0.033 5. BD ( 1) C 2 - O 3 /228. BD*( 1) C 2 - O 6 0.80 1.12 0.027 6. BD ( 1) C 2 - O 6 /117. RY*( 1) C 5 0.98 1.59 0.035 6. BD ( 1) C 2 - O 6 /224. BD*( 1) C 1 - H 13 1.01 1.21 0.031 6. BD ( 1) C 2 - O 6 /227. BD*( 1) C 2 - O 3 0.64 1.08 0.024 6. BD ( 1) C 2 - O 6 /231. BD*( 1) O 4 - C 5 2.33 1.08 0.045 6. BD ( 1) C 2 - O 6 /233. BD*( 1) C 5 - C 7 1.19 1.20 0.034 7. BD ( 1) C 2 - H 12 /226. BD*( 1) C 1 - H 15 2.45 0.92 0.043 7. BD ( 1) C 2 - H 12 /232. BD*( 1) C 5 - O 6 0.91 0.80 0.024 8. BD ( 1) O 3 - O 4 / 51. RY*( 1) C 2 0.72 1.50 0.029 8. BD ( 1) O 3 - O 4 /117. RY*( 1) C 5 0.72 1.50 0.029 8. BD ( 1) O 3 - O 4 /223. BD*( 1) C 1 - C 2 1.94 1.11 0.041 8. BD ( 1) O 3 - O 4 /228. BD*( 1) C 2 - O 6 2.07 1.00 0.041 8. BD ( 1) O 3 - O 4 /232. BD*( 1) C 5 - O 6 2.07 1.00 0.041 8. BD ( 1) O 3 - O 4 /233. BD*( 1) C 5 - C 7 1.94 1.11 0.041 9. BD ( 1) O 4 - C 5 /232. BD*( 1) C 5 - O 6 0.80 1.12 0.027 9. BD ( 1) O 4 - C 5 /235. BD*( 1) C 7 - H 8 1.09 1.23 0.033 10. BD ( 1) C 5 - O 6 / 51. RY*( 1) C 2 0.98 1.59 0.035 10. BD ( 1) C 5 - O 6 /223. BD*( 1) C 1 - C 2 1.19 1.20 0.034 10. BD ( 1) C 5 - O 6 /227. BD*( 1) C 2 - O 3 2.33 1.08 0.045 10. BD ( 1) C 5 - O 6 /231. BD*( 1) O 4 - C 5 0.64 1.08 0.024 10. BD ( 1) C 5 - O 6 /237. BD*( 1) C 7 - H 10 1.01 1.21 0.031 11. BD ( 1) C 5 - C 7 / 95. RY*( 1) O 4 0.52 1.75 0.027 11. BD ( 1) C 5 - C 7 /140. RY*( 2) O 6 0.72 1.54 0.030 11. BD ( 1) C 5 - C 7 /228. BD*( 1) C 2 - O 6 1.40 0.93 0.032 11. BD ( 1) C 5 - C 7 /230. BD*( 1) O 3 - O 4 2.07 0.72 0.035 12. BD ( 1) C 5 - H 11 /228. BD*( 1) C 2 - O 6 0.91 0.80 0.024 12. BD ( 1) C 5 - H 11 /236. BD*( 1) C 7 - H 9 2.45 0.92 0.043 13. BD ( 1) C 7 - H 8 /231. BD*( 1) O 4 - C 5 4.14 0.77 0.051 14. BD ( 1) C 7 - H 9 /231. BD*( 1) O 4 - C 5 0.75 0.77 0.022 14. BD ( 1) C 7 - H 9 /232. BD*( 1) C 5 - O 6 0.63 0.78 0.020 14. BD ( 1) C 7 - H 9 /234. BD*( 1) C 5 - H 11 2.71 0.89 0.044 15. BD ( 1) C 7 - H 10 /231. BD*( 1) O 4 - C 5 0.58 0.77 0.019 15. BD ( 1) C 7 - H 10 /232. BD*( 1) C 5 - O 6 4.42 0.78 0.053 16. CR ( 1) C 1 / 53. RY*( 3) C 2 1.06 11.19 0.097 16. CR ( 1) C 1 /208. RY*( 1) H 13 0.51 11.01 0.067 16. CR ( 1) C 1 /213. RY*( 1) H 14 0.57 11.14 0.071 16. CR ( 1) C 1 /218. RY*( 1) H 15 0.63 11.21 0.075 17. CR ( 1) C 2 / 32. RY*( 4) C 1 0.56 10.99 0.070 17. CR ( 1) C 2 /227. BD*( 1) C 2 - O 3 0.68 10.43 0.076 17. CR ( 1) C 2 /228. BD*( 1) C 2 - O 6 0.64 10.44 0.074 17. CR ( 1) C 2 /232. BD*( 1) C 5 - O 6 0.85 10.44 0.085 18. CR ( 1) O 3 / 51. RY*( 1) C 2 1.02 19.78 0.127 18. CR ( 1) O 3 / 52. RY*( 2) C 2 1.06 20.22 0.131 18. CR ( 1) O 3 /230. BD*( 1) O 3 - O 4 0.54 19.08 0.091 19. CR ( 1) O 4 /117. RY*( 1) C 5 1.02 19.78 0.127 19. CR ( 1) O 4 /118. RY*( 2) C 5 1.06 20.22 0.131 19. CR ( 1) O 4 /230. BD*( 1) O 3 - O 4 0.54 19.08 0.091 20. CR ( 1) C 5 /164. RY*( 4) C 7 0.56 10.99 0.070 20. CR ( 1) C 5 /228. BD*( 1) C 2 - O 6 0.85 10.44 0.085 20. CR ( 1) C 5 /231. BD*( 1) O 4 - C 5 0.68 10.43 0.076 20. CR ( 1) C 5 /232. BD*( 1) C 5 - O 6 0.64 10.44 0.074 21. CR ( 1) O 6 / 51. RY*( 1) C 2 1.47 19.70 0.152 21. CR ( 1) O 6 /117. RY*( 1) C 5 1.47 19.70 0.152 22. CR ( 1) C 7 /119. RY*( 3) C 5 1.06 11.19 0.097 22. CR ( 1) C 7 /183. RY*( 1) H 8 0.57 11.14 0.071 22. CR ( 1) C 7 /188. RY*( 1) H 9 0.63 11.21 0.075 22. CR ( 1) C 7 /193. RY*( 1) H 10 0.51 11.01 0.067 23. LP ( 1) O 3 / 51. RY*( 1) C 2 1.97 1.48 0.048 23. LP ( 1) O 3 / 52. RY*( 2) C 2 2.29 1.92 0.059 23. LP ( 1) O 3 /231. BD*( 1) O 4 - C 5 1.59 0.98 0.035 24. LP ( 2) O 3 / 53. RY*( 3) C 2 0.54 1.49 0.026 24. LP ( 2) O 3 /223. BD*( 1) C 1 - C 2 0.56 0.71 0.018 24. LP ( 2) O 3 /228. BD*( 1) C 2 - O 6 6.60 0.61 0.057 24. LP ( 2) O 3 /229. BD*( 1) C 2 - H 12 6.47 0.71 0.061 24. LP ( 2) O 3 /231. BD*( 1) O 4 - C 5 0.76 0.60 0.019 24. LP ( 2) O 3 /233. BD*( 1) C 5 - C 7 0.87 0.71 0.022 25. LP ( 1) O 4 /117. RY*( 1) C 5 1.97 1.48 0.048 25. LP ( 1) O 4 /118. RY*( 2) C 5 2.29 1.92 0.059 25. LP ( 1) O 4 /227. BD*( 1) C 2 - O 3 1.59 0.98 0.035 26. LP ( 2) O 4 /119. RY*( 3) C 5 0.54 1.49 0.026 26. LP ( 2) O 4 /223. BD*( 1) C 1 - C 2 0.87 0.71 0.022 26. LP ( 2) O 4 /227. BD*( 1) C 2 - O 3 0.76 0.60 0.019 26. LP ( 2) O 4 /232. BD*( 1) C 5 - O 6 6.60 0.61 0.057 26. LP ( 2) O 4 /233. BD*( 1) C 5 - C 7 0.56 0.71 0.018 26. LP ( 2) O 4 /234. BD*( 1) C 5 - H 11 6.47 0.71 0.061 27. LP ( 1) O 6 / 51. RY*( 1) C 2 2.46 1.36 0.052 27. LP ( 1) O 6 / 55. RY*( 5) C 2 0.65 1.96 0.032 27. LP ( 1) O 6 /117. RY*( 1) C 5 2.46 1.36 0.052 27. LP ( 1) O 6 /121. RY*( 5) C 5 0.65 1.96 0.032 27. LP ( 1) O 6 /227. BD*( 1) C 2 - O 3 2.55 0.86 0.042 27. LP ( 1) O 6 /231. BD*( 1) O 4 - C 5 2.55 0.86 0.042 28. LP ( 2) O 6 / 53. RY*( 3) C 2 0.54 1.47 0.026 28. LP ( 2) O 6 /119. RY*( 3) C 5 0.54 1.47 0.026 28. LP ( 2) O 6 /223. BD*( 1) C 1 - C 2 3.22 0.69 0.043 28. LP ( 2) O 6 /227. BD*( 1) C 2 - O 3 0.97 0.57 0.021 28. LP ( 2) O 6 /229. BD*( 1) C 2 - H 12 6.97 0.68 0.062 28. LP ( 2) O 6 /231. BD*( 1) O 4 - C 5 0.97 0.57 0.021 28. LP ( 2) O 6 /233. BD*( 1) C 5 - C 7 3.22 0.69 0.043 28. LP ( 2) O 6 /234. BD*( 1) C 5 - H 11 6.97 0.68 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8O3) 1. BD ( 1) C 1 - C 2 1.98136 -0.65776 230(v),232(v),140(v),73(v) 2. BD ( 1) C 1 - H 13 1.98170 -0.51699 228(v),227(v) 3. BD ( 1) C 1 - H 14 1.97955 -0.51567 227(v) 4. BD ( 1) C 1 - H 15 1.98604 -0.51498 229(v),227(v),228(v) 5. BD ( 1) C 2 - O 3 1.99270 -0.84782 225(v),228(g) 6. BD ( 1) C 2 - O 6 1.98378 -0.82389 231(v),233(v),224(v),117(v) 227(g) 7. BD ( 1) C 2 - H 12 1.98311 -0.53307 226(v),232(v),227(g) 8. BD ( 1) O 3 - O 4 1.98057 -0.73123 228(v),232(v),223(v),233(v) 51(v),117(v) 9. BD ( 1) O 4 - C 5 1.99270 -0.84782 235(v),232(g) 10. BD ( 1) C 5 - O 6 1.98378 -0.82389 227(v),223(v),237(v),51(v) 231(g) 11. BD ( 1) C 5 - C 7 1.98136 -0.65776 230(v),228(v),140(v),95(v) 12. BD ( 1) C 5 - H 11 1.98311 -0.53307 236(v),228(v),231(g) 13. BD ( 1) C 7 - H 8 1.97955 -0.51567 231(v) 14. BD ( 1) C 7 - H 9 1.98604 -0.51498 234(v),231(v),232(v) 15. BD ( 1) C 7 - H 10 1.98170 -0.51699 232(v),231(v) 16. CR ( 1) C 1 1.99928 -10.03574 53(v),218(v),213(v),208(v) 17. CR ( 1) C 2 1.99928 -10.17073 232(v),227(g),228(g),32(v) 18. CR ( 1) O 3 1.99978 -19.01245 52(v),51(v),230(g) 19. CR ( 1) O 4 1.99978 -19.01245 118(v),117(v),230(g) 20. CR ( 1) C 5 1.99928 -10.17073 228(v),231(g),232(g),164(v) 21. CR ( 1) O 6 1.99975 -18.93829 51(v),117(v) 22. CR ( 1) C 7 1.99928 -10.03574 119(v),188(v),183(v),193(v) 23. LP ( 1) O 3 1.98503 -0.71890 52(v),51(v),231(v) 24. LP ( 2) O 3 1.94187 -0.34018 228(v),229(v),233(r),231(v) 223(v),53(v) 25. LP ( 1) O 4 1.98503 -0.71890 118(v),117(v),227(v) 26. LP ( 2) O 4 1.94187 -0.34018 232(v),234(v),223(r),227(v) 233(v),119(v) 27. LP ( 1) O 6 1.96125 -0.59766 227(v),231(v),51(v),117(v) 55(v),121(v) 28. LP ( 2) O 6 1.92862 -0.31345 229(v),234(v),223(v),233(v) 227(v),231(v),53(v),119(v) 29. RY*( 1) C 1 0.00267 0.77805 30. RY*( 2) C 1 0.00187 0.78382 31. RY*( 3) C 1 0.00057 1.13604 32. RY*( 4) C 1 0.00032 0.82021 33. RY*( 5) C 1 0.00020 1.50083 34. RY*( 6) C 1 0.00016 1.08624 35. RY*( 7) C 1 0.00010 1.34885 36. RY*( 8) C 1 0.00007 1.15527 37. RY*( 9) C 1 0.00004 1.22344 38. RY*( 10) C 1 0.00002 1.15226 39. RY*( 11) C 1 0.00002 1.29824 40. RY*( 12) C 1 0.00002 1.71814 41. RY*( 13) C 1 0.00000 22.84666 42. RY*( 14) C 1 0.00000 3.51093 43. RY*( 15) C 1 0.00000 2.34243 44. RY*( 16) C 1 0.00000 3.24124 45. RY*( 17) C 1 0.00000 2.50691 46. RY*( 18) C 1 0.00000 2.50563 47. RY*( 19) C 1 0.00001 2.32144 48. RY*( 20) C 1 0.00000 2.85189 49. RY*( 21) C 1 0.00000 1.11639 50. RY*( 22) C 1 0.00000 3.07068 51. RY*( 1) C 2 0.00893 0.76473 52. RY*( 2) C 2 0.00444 1.20490 53. RY*( 3) C 2 0.00345 1.15277 54. RY*( 4) C 2 0.00219 1.29604 55. RY*( 5) C 2 0.00175 1.36504 56. RY*( 6) C 2 0.00109 1.70672 57. RY*( 7) C 2 0.00076 1.60082 58. RY*( 8) C 2 0.00058 1.75478 59. RY*( 9) C 2 0.00033 2.80512 60. RY*( 10) C 2 0.00021 2.22709 61. RY*( 11) C 2 0.00013 2.89241 62. RY*( 12) C 2 0.00011 1.77671 63. RY*( 13) C 2 0.00006 3.25435 64. RY*( 14) C 2 0.00001 3.18140 65. RY*( 15) C 2 0.00002 2.94253 66. RY*( 16) C 2 0.00001 1.97361 67. RY*( 17) C 2 0.00001 0.92869 68. RY*( 18) C 2 0.00000 1.90025 69. RY*( 19) C 2 0.00000 19.12530 70. RY*( 20) C 2 0.00001 2.74270 71. RY*( 21) C 2 0.00001 2.65735 72. RY*( 22) C 2 0.00000 3.03955 73. RY*( 1) O 3 0.00254 1.08987 74. RY*( 2) O 3 0.00156 1.24210 75. RY*( 3) O 3 0.00073 1.30054 76. RY*( 4) O 3 0.00059 1.43893 77. RY*( 5) O 3 0.00030 1.73243 78. RY*( 6) O 3 0.00023 1.40997 79. RY*( 7) O 3 0.00016 1.22442 80. RY*( 8) O 3 0.00007 2.01570 81. RY*( 9) O 3 0.00005 2.07476 82. RY*( 10) O 3 0.00003 2.06599 83. RY*( 11) O 3 0.00000 4.71493 84. RY*( 12) O 3 0.00000 4.79535 85. RY*( 13) O 3 0.00000 1.48987 86. RY*( 14) O 3 0.00000 6.08084 87. RY*( 15) O 3 0.00001 2.40348 88. RY*( 16) O 3 0.00000 6.90181 89. RY*( 17) O 3 0.00000 4.47010 90. RY*( 18) O 3 0.00000 6.99981 91. RY*( 19) O 3 0.00000 49.46827 92. RY*( 20) O 3 0.00000 6.80716 93. RY*( 21) O 3 0.00001 2.08727 94. RY*( 22) O 3 0.00000 6.61613 95. RY*( 1) O 4 0.00254 1.08987 96. RY*( 2) O 4 0.00156 1.24210 97. RY*( 3) O 4 0.00073 1.30054 98. RY*( 4) O 4 0.00059 1.43893 99. RY*( 5) O 4 0.00030 1.73243 100. RY*( 6) O 4 0.00023 1.40997 101. RY*( 7) O 4 0.00016 1.22442 102. RY*( 8) O 4 0.00007 2.01570 103. RY*( 9) O 4 0.00005 2.07476 104. RY*( 10) O 4 0.00003 2.06599 105. RY*( 11) O 4 0.00000 4.71493 106. RY*( 12) O 4 0.00000 4.79535 107. RY*( 13) O 4 0.00000 1.48987 108. RY*( 14) O 4 0.00000 6.08084 109. RY*( 15) O 4 0.00001 2.40348 110. RY*( 16) O 4 0.00000 6.90181 111. RY*( 17) O 4 0.00000 4.47010 112. RY*( 18) O 4 0.00000 6.99981 113. RY*( 19) O 4 0.00000 49.46827 114. RY*( 20) O 4 0.00000 6.80716 115. RY*( 21) O 4 0.00001 2.08727 116. RY*( 22) O 4 0.00000 6.61613 117. RY*( 1) C 5 0.00893 0.76473 118. RY*( 2) C 5 0.00444 1.20490 119. RY*( 3) C 5 0.00345 1.15277 120. RY*( 4) C 5 0.00219 1.29604 121. RY*( 5) C 5 0.00175 1.36504 122. RY*( 6) C 5 0.00109 1.70672 123. RY*( 7) C 5 0.00076 1.60082 124. RY*( 8) C 5 0.00058 1.75478 125. RY*( 9) C 5 0.00033 2.80512 126. RY*( 10) C 5 0.00021 2.22709 127. RY*( 11) C 5 0.00013 2.89241 128. RY*( 12) C 5 0.00011 1.77671 129. RY*( 13) C 5 0.00006 3.25435 130. RY*( 14) C 5 0.00001 3.18140 131. RY*( 15) C 5 0.00002 2.94253 132. RY*( 16) C 5 0.00001 1.97361 133. RY*( 17) C 5 0.00001 0.92869 134. RY*( 18) C 5 0.00000 1.90025 135. RY*( 19) C 5 0.00000 19.12530 136. RY*( 20) C 5 0.00001 2.74270 137. RY*( 21) C 5 0.00001 2.65735 138. RY*( 22) C 5 0.00000 3.03955 139. RY*( 1) O 6 0.00808 0.81572 140. RY*( 2) O 6 0.00425 0.88429 141. RY*( 3) O 6 0.00178 0.66051 142. RY*( 4) O 6 0.00065 1.14505 143. RY*( 5) O 6 0.00064 1.44302 144. RY*( 6) O 6 0.00049 0.91569 145. RY*( 7) O 6 0.00019 2.81046 146. RY*( 8) O 6 0.00015 2.48559 147. RY*( 9) O 6 0.00012 3.41601 148. RY*( 10) O 6 0.00007 2.25690 149. RY*( 11) O 6 0.00007 1.78225 150. RY*( 12) O 6 0.00002 6.13976 151. RY*( 13) O 6 0.00000 4.46642 152. RY*( 14) O 6 0.00000 49.68475 153. RY*( 15) O 6 0.00001 1.79687 154. RY*( 16) O 6 0.00000 6.77483 155. RY*( 17) O 6 0.00000 5.00059 156. RY*( 18) O 6 0.00001 4.63223 157. RY*( 19) O 6 0.00000 4.40364 158. RY*( 20) O 6 0.00000 6.62353 159. RY*( 21) O 6 0.00001 2.48211 160. RY*( 22) O 6 0.00000 6.32622 161. RY*( 1) C 7 0.00267 0.77805 162. RY*( 2) C 7 0.00187 0.78382 163. RY*( 3) C 7 0.00057 1.13604 164. RY*( 4) C 7 0.00032 0.82021 165. RY*( 5) C 7 0.00020 1.50083 166. RY*( 6) C 7 0.00016 1.08624 167. RY*( 7) C 7 0.00010 1.34885 168. RY*( 8) C 7 0.00007 1.15527 169. RY*( 9) C 7 0.00004 1.22344 170. RY*( 10) C 7 0.00002 1.15226 171. RY*( 11) C 7 0.00002 1.29824 172. RY*( 12) C 7 0.00002 1.71814 173. RY*( 13) C 7 0.00000 22.84666 174. RY*( 14) C 7 0.00000 3.51093 175. RY*( 15) C 7 0.00000 2.34243 176. RY*( 16) C 7 0.00000 3.24124 177. RY*( 17) C 7 0.00000 2.50691 178. RY*( 18) C 7 0.00000 2.50563 179. RY*( 19) C 7 0.00001 2.32144 180. RY*( 20) C 7 0.00000 2.85189 181. RY*( 21) C 7 0.00000 1.11639 182. RY*( 22) C 7 0.00000 3.07068 183. RY*( 1) H 8 0.00063 1.10351 184. RY*( 2) H 8 0.00017 1.85454 185. RY*( 3) H 8 0.00011 2.06228 186. RY*( 4) H 8 0.00008 1.98852 187. RY*( 5) H 8 0.00002 2.56437 188. RY*( 1) H 9 0.00203 1.17689 189. RY*( 2) H 9 0.00016 1.93070 190. RY*( 3) H 9 0.00012 2.07503 191. RY*( 4) H 9 0.00011 2.01573 192. RY*( 5) H 9 0.00004 2.39554 193. RY*( 1) H 10 0.00076 0.97278 194. RY*( 2) H 10 0.00015 1.89731 195. RY*( 3) H 10 0.00010 2.15357 196. RY*( 4) H 10 0.00008 2.08064 197. RY*( 5) H 10 0.00003 2.51087 198. RY*( 1) H 11 0.00145 0.87915 199. RY*( 2) H 11 0.00033 1.97145 200. RY*( 3) H 11 0.00012 2.46145 201. RY*( 4) H 11 0.00006 2.70751 202. RY*( 5) H 11 0.00003 2.27865 203. RY*( 1) H 12 0.00145 0.87915 204. RY*( 2) H 12 0.00033 1.97145 205. RY*( 3) H 12 0.00012 2.46145 206. RY*( 4) H 12 0.00006 2.70751 207. RY*( 5) H 12 0.00003 2.27865 208. RY*( 1) H 13 0.00076 0.97278 209. RY*( 2) H 13 0.00015 1.89731 210. RY*( 3) H 13 0.00010 2.15357 211. RY*( 4) H 13 0.00008 2.08064 212. RY*( 5) H 13 0.00003 2.51087 213. RY*( 1) H 14 0.00063 1.10351 214. RY*( 2) H 14 0.00017 1.85454 215. RY*( 3) H 14 0.00011 2.06228 216. RY*( 4) H 14 0.00008 1.98852 217. RY*( 5) H 14 0.00002 2.56437 218. RY*( 1) H 15 0.00203 1.17689 219. RY*( 2) H 15 0.00016 1.93070 220. RY*( 3) H 15 0.00012 2.07503 221. RY*( 4) H 15 0.00011 2.01573 222. RY*( 5) H 15 0.00004 2.39554 223. BD*( 1) C 1 - C 2 0.01840 0.37443 224. BD*( 1) C 1 - H 13 0.00500 0.38479 225. BD*( 1) C 1 - H 14 0.00423 0.38601 226. BD*( 1) C 1 - H 15 0.00751 0.38936 227. BD*( 1) C 2 - O 3 0.04770 0.25776 228. BD*( 1) C 2 - O 6 0.05491 0.26728 229. BD*( 1) C 2 - H 12 0.04479 0.37026 230. BD*( 1) O 3 - O 4 0.03514 0.06323 231. BD*( 1) O 4 - C 5 0.04770 0.25776 232. BD*( 1) C 5 - O 6 0.05491 0.26728 233. BD*( 1) C 5 - C 7 0.01840 0.37443 234. BD*( 1) C 5 - H 11 0.04479 0.37026 235. BD*( 1) C 7 - H 8 0.00423 0.38601 236. BD*( 1) C 7 - H 9 0.00751 0.38936 237. BD*( 1) C 7 - H 10 0.00500 0.38479 ------------------------------- Total Lewis 55.49712 ( 99.1020%) Valence non-Lewis 0.40021 ( 0.7147%) Rydberg non-Lewis 0.10267 ( 0.1833%) ------------------------------- Total unit 1 56.00000 (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)\C4H8O3\ESSELMAN\08-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C4H8O3 tra ns ozonide from trans-2-butene C2\\0,1\C\C,1,1.507429433\O,2,1.4224865 44,1,109.2250645\O,3,1.453817307,2,100.5195468,1,159.5916964,0\C,4,1.4 22486544,3,100.5195468,2,-48.17132276,0\O,5,1.425294173,4,104.5871005, 3,39.12007355,0\C,5,1.507429433,4,109.2250645,3,159.5916964,0\H,7,1.09 0622838,5,109.187112,4,-177.8944947,0\H,7,1.090298562,5,110.2365675,4, -58.02597256,0\H,7,1.091261206,5,110.170282,4,62.97930077,0\H,5,1.0962 80066,4,109.2635928,3,-76.94153471,0\H,2,1.096280066,3,109.2635928,4,- 76.94153471,0\H,1,1.091261206,2,110.170282,3,62.97930077,0\H,1,1.09062 2838,2,109.187112,3,-177.8944947,0\H,1,1.090298562,2,110.2365675,3,-58 .02597256,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.9431129\RMSD=4 .253e-09\Dipole=-0.4808092,0.2486145,-0.1593618\Quadrupole=-3.3916401, 1.0546626,2.3369776,1.9882373,-0.7993334,2.9549832\PG=C02 [C2(O1),X(C4 H8O2)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 2 minutes 48.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:56:56 2025.