Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269153/Gau-96386.inp" -scrdir="/scratch/webmo-1704971/269153/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 96387. 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 cis ozonide from trans-2-butene C1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 H 6 B6 4 A5 3 D4 0 H 6 B7 4 A6 3 D5 0 H 6 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 12 B14 1 A13 2 D12 0 Variables: B1 1.41655 B2 1.45614 B3 1.43434 B4 1.42366 B5 1.51172 B6 1.09181 B7 1.09015 B8 1.09171 B9 1.09453 B10 1.09696 B11 1.50688 B12 1.09097 B13 1.08989 B14 1.09062 A1 99.85341 A2 101.7259 A3 104.91799 A4 113.37621 A5 109.72667 A6 110.05578 A7 109.97341 A8 104.49647 A9 109.1396 A10 109.67947 A11 110.06646 A12 110.25753 A13 109.16175 D1 46.72111 D2 -32.48545 D3 88.86719 D4 -175.92709 D5 -56.0232 D6 64.45909 D7 -148.35872 D8 73.03135 D9 -163.07061 D10 -63.98386 D11 57.06957 D12 176.92923 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.416548 3 8 0 1.434658 0.000000 1.665735 4 6 0 1.886621 1.022445 0.767028 5 8 0 1.002382 0.948869 -0.346302 6 6 0 1.876961 2.405169 1.377991 7 1 0 2.160861 3.142850 0.624811 8 1 0 0.879813 2.643065 1.748852 9 1 0 2.590058 2.453216 2.203225 10 1 0 2.891003 0.703166 0.471617 11 1 0 0.302448 -0.991203 -0.359660 12 6 0 -1.357379 0.413164 -0.507455 13 1 0 -2.107532 -0.321124 -0.210287 14 1 0 -1.626474 1.392142 -0.111162 15 1 0 -1.332358 0.463235 -1.596640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416548 0.000000 3 O 2.198390 1.456138 0.000000 4 C 2.278830 2.242010 1.434342 0.000000 5 O 1.423042 2.238920 2.266166 1.423656 0.000000 6 C 3.347638 3.051116 2.462370 1.511718 2.420513 7 H 3.864869 3.895340 3.389454 2.142790 2.664336 8 H 3.289126 2.805404 2.701954 2.145704 2.697220 9 H 4.192955 3.653154 2.764437 2.145831 3.359147 10 H 3.012435 3.121736 2.010298 1.094528 2.072740 11 H 1.096956 2.056423 2.523214 2.798894 2.062514 12 C 1.506882 2.390601 3.562153 3.538229 2.425165 13 H 2.142202 2.681679 4.021155 4.325919 3.361985 14 H 2.143790 2.630091 3.803414 3.640018 2.676316 15 H 2.130499 3.327022 4.302797 4.032551 2.692619 6 7 8 9 10 6 C 0.000000 7 H 1.091812 0.000000 8 H 1.090155 1.776045 0.000000 9 H 1.091709 1.775161 1.779730 0.000000 10 H 2.178671 2.551203 3.072365 2.480264 0.000000 11 H 4.127210 4.638241 4.241117 4.864726 3.203517 12 C 4.240748 4.594695 3.881805 5.204984 4.369375 13 H 5.082468 5.560187 4.642076 5.965681 5.147768 14 H 3.939272 4.236808 3.362430 4.925588 4.606726 15 H 4.787407 4.931304 4.564831 5.812431 4.708719 11 12 13 14 15 11 H 0.000000 12 C 2.179247 0.000000 13 H 2.505857 1.090970 0.000000 14 H 3.076171 1.089889 1.782281 0.000000 15 H 2.513584 1.090623 1.771465 1.776518 0.000000 Stoichiometry C4H8O3 Framework group C1[X(C4H8O3)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.100135 0.126492 -0.345252 2 8 0 0.486051 1.030710 0.555803 3 8 0 -0.774569 1.255740 -0.137405 4 6 0 -1.165442 -0.082784 -0.473425 5 8 0 0.057621 -0.777574 -0.692925 6 6 0 -1.986970 -0.755710 0.602472 7 1 0 -2.189668 -1.790258 0.318436 8 1 0 -1.443748 -0.747629 1.547608 9 1 0 -2.937226 -0.233072 0.727735 10 1 0 -1.713963 0.020163 -1.414976 11 1 0 1.417677 0.672452 -1.242140 12 6 0 2.241976 -0.577316 0.341441 13 1 0 3.015558 0.142102 0.613884 14 1 0 1.886748 -1.088966 1.235804 15 1 0 2.673605 -1.309894 -0.341556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9792364 2.2598927 1.9220586 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+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 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 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 **** 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 251 symmetry adapted cartesian basis functions of A symmetry. There are 237 symmetry adapted basis functions of A symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.6379099042 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.92D-05 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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. 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) = -382.941833232 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19641 -19.19435 -19.14751 -10.28689 -10.28667 Alpha occ. eigenvalues -- -10.18009 -10.17012 -1.17141 -1.03697 -0.94740 Alpha occ. eigenvalues -- -0.76290 -0.75341 -0.63696 -0.63109 -0.54868 Alpha occ. eigenvalues -- -0.51693 -0.48206 -0.47922 -0.44691 -0.41833 Alpha occ. eigenvalues -- -0.40848 -0.40405 -0.39709 -0.38137 -0.37065 Alpha occ. eigenvalues -- -0.34399 -0.28653 -0.27395 Alpha virt. eigenvalues -- -0.01023 0.00983 0.01919 0.02115 0.04064 Alpha virt. eigenvalues -- 0.04639 0.05219 0.06185 0.06535 0.07389 Alpha virt. eigenvalues -- 0.08391 0.08771 0.09793 0.10873 0.11707 Alpha virt. eigenvalues -- 0.12795 0.13985 0.15572 0.16299 0.17053 Alpha virt. eigenvalues -- 0.17679 0.18410 0.18818 0.20217 0.20718 Alpha virt. eigenvalues -- 0.21749 0.23014 0.23371 0.23885 0.24391 Alpha virt. eigenvalues -- 0.25094 0.26837 0.27630 0.28401 0.29479 Alpha virt. eigenvalues -- 0.30144 0.32109 0.32671 0.32906 0.35233 Alpha virt. eigenvalues -- 0.37459 0.38813 0.41400 0.42812 0.44050 Alpha virt. eigenvalues -- 0.45432 0.47076 0.49333 0.49967 0.51451 Alpha virt. eigenvalues -- 0.54188 0.55632 0.57323 0.58177 0.58506 Alpha virt. eigenvalues -- 0.60353 0.61143 0.63762 0.64765 0.66047 Alpha virt. eigenvalues -- 0.68878 0.69599 0.71162 0.72050 0.76788 Alpha virt. eigenvalues -- 0.77097 0.84342 0.86370 0.90184 0.91396 Alpha virt. eigenvalues -- 0.93524 0.94666 0.96348 0.97190 0.99959 Alpha virt. eigenvalues -- 1.04605 1.05109 1.05874 1.08614 1.10223 Alpha virt. eigenvalues -- 1.11023 1.13050 1.15114 1.16650 1.19856 Alpha virt. eigenvalues -- 1.20697 1.23693 1.25495 1.27022 1.29610 Alpha virt. eigenvalues -- 1.31933 1.33208 1.33598 1.38644 1.42358 Alpha virt. eigenvalues -- 1.44970 1.45638 1.45999 1.51583 1.56956 Alpha virt. eigenvalues -- 1.59015 1.61322 1.65645 1.66571 1.71397 Alpha virt. eigenvalues -- 1.72901 1.77917 1.78868 1.80999 1.86821 Alpha virt. eigenvalues -- 1.87620 1.90295 1.94649 2.00439 2.09141 Alpha virt. eigenvalues -- 2.10439 2.14078 2.15258 2.17470 2.18351 Alpha virt. eigenvalues -- 2.19743 2.19862 2.21267 2.24273 2.25610 Alpha virt. eigenvalues -- 2.29047 2.33168 2.34396 2.35282 2.37927 Alpha virt. eigenvalues -- 2.40637 2.43551 2.44626 2.47424 2.52102 Alpha virt. eigenvalues -- 2.54637 2.55496 2.66096 2.67425 2.69158 Alpha virt. eigenvalues -- 2.71342 2.74235 2.79505 2.82800 2.83985 Alpha virt. eigenvalues -- 2.87749 3.17911 3.19052 3.25063 3.26009 Alpha virt. eigenvalues -- 3.27589 3.29264 3.30725 3.34836 3.39645 Alpha virt. eigenvalues -- 3.40041 3.41740 3.42732 3.45897 3.47885 Alpha virt. eigenvalues -- 3.50240 3.53128 3.57185 3.58371 3.59968 Alpha virt. eigenvalues -- 3.63045 3.68544 3.80071 3.85556 3.89082 Alpha virt. eigenvalues -- 4.04037 4.08916 4.21338 4.22859 4.23651 Alpha virt. eigenvalues -- 4.24178 4.44631 4.46644 4.89801 5.02818 Alpha virt. eigenvalues -- 5.07877 5.12106 5.42868 5.45087 5.48139 Alpha virt. eigenvalues -- 5.59503 5.79292 6.82272 6.90928 6.95296 Alpha virt. eigenvalues -- 7.02126 7.02704 7.05947 7.08874 7.10850 Alpha virt. eigenvalues -- 7.12025 7.15705 7.24498 7.30816 7.33555 Alpha virt. eigenvalues -- 7.51540 7.57941 23.85332 23.96026 24.01034 Alpha virt. eigenvalues -- 24.04111 49.92132 49.95224 50.01370 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19641 -19.19435 -19.14751 -10.28689 -10.28667 1 1 C 1S 0.00003 -0.00001 0.00002 -0.02126 0.56275 2 2S -0.00011 0.00006 -0.00009 -0.01738 0.46278 3 2PX 0.00009 0.00003 0.00010 0.00010 -0.00078 4 2PY -0.00005 0.00003 0.00003 0.00004 -0.00024 5 2PZ -0.00003 -0.00005 -0.00002 -0.00007 0.00052 6 3S 0.00008 -0.00071 -0.00023 -0.00210 0.02013 7 3PX -0.00092 0.00019 -0.00114 0.00025 -0.00047 8 3PY 0.00096 -0.00031 -0.00085 -0.00012 0.00097 9 3PZ 0.00084 0.00013 -0.00026 0.00032 -0.00113 10 4S 0.00907 0.00290 0.01079 0.00675 -0.01349 11 4PX -0.00221 0.00082 -0.00380 -0.00137 0.00293 12 4PY 0.00045 0.00001 -0.00219 -0.00199 0.00206 13 4PZ 0.00330 -0.00034 0.00072 0.00083 -0.00398 14 5S -0.01516 0.00877 -0.00283 0.01208 -0.01188 15 5PX -0.00130 0.00211 -0.00050 -0.00011 -0.00030 16 5PY 0.00143 -0.00168 0.00115 -0.00195 0.00157 17 5PZ -0.00303 0.00094 -0.00038 0.00131 -0.00107 18 6D 0 -0.00000 0.00009 -0.00002 0.00013 -0.00005 19 6D+1 -0.00006 -0.00005 0.00005 -0.00005 -0.00010 20 6D-1 0.00007 -0.00003 0.00002 -0.00005 0.00003 21 6D+2 0.00001 -0.00010 0.00000 -0.00017 0.00017 22 6D-2 -0.00007 0.00015 0.00011 -0.00006 0.00001 23 7D 0 -0.00015 -0.00060 -0.00038 -0.00109 0.00137 24 7D+1 -0.00045 0.00060 0.00011 0.00076 -0.00105 25 7D-1 0.00051 0.00015 0.00027 0.00024 -0.00145 26 7D+2 -0.00025 0.00079 0.00049 0.00122 -0.00106 27 7D-2 -0.00035 -0.00078 0.00050 -0.00034 0.00080 28 2 O 1S 0.55127 -0.00875 0.00000 0.00001 -0.00003 29 2S 0.46965 -0.00744 -0.00002 0.00004 -0.00011 30 2PX -0.00050 0.00006 -0.00001 -0.00004 0.00009 31 2PY -0.00048 0.00003 -0.00000 -0.00003 -0.00012 32 2PZ -0.00127 0.00003 -0.00003 -0.00002 -0.00011 33 3S 0.01466 -0.00066 0.00027 -0.00034 0.00112 34 3PX 0.00009 -0.00036 0.00003 0.00020 -0.00004 35 3PY -0.00013 -0.00001 -0.00001 0.00019 -0.00002 36 3PZ 0.00018 -0.00010 0.00011 0.00014 -0.00010 37 4S -0.01641 0.00346 -0.00210 -0.00000 -0.00126 38 4PX 0.00064 -0.00165 -0.00011 -0.00058 -0.00026 39 4PY 0.00278 0.00025 0.00128 -0.00093 0.00086 40 4PZ 0.00358 -0.00116 0.00036 -0.00029 0.00144 41 5S 0.01214 -0.00996 0.00021 0.00176 0.00615 42 5PX -0.00251 0.00359 -0.00009 -0.00068 0.00019 43 5PY -0.00059 -0.00049 0.00055 0.00004 -0.00126 44 5PZ -0.00212 0.00217 0.00026 -0.00081 -0.00203 45 6D 0 -0.00001 -0.00001 -0.00002 0.00005 0.00007 46 6D+1 0.00008 0.00001 -0.00001 -0.00002 -0.00016 47 6D-1 0.00021 -0.00003 -0.00001 -0.00005 0.00022 48 6D+2 0.00008 -0.00000 -0.00003 -0.00000 -0.00007 49 6D-2 -0.00014 0.00000 0.00001 -0.00006 -0.00011 50 7D 0 0.00001 -0.00007 0.00009 -0.00025 -0.00029 51 7D+1 -0.00024 0.00032 0.00003 0.00006 0.00070 52 7D-1 -0.00073 0.00004 -0.00003 0.00018 -0.00097 53 7D+2 -0.00026 0.00034 0.00017 0.00001 0.00028 54 7D-2 0.00046 -0.00013 -0.00004 0.00023 0.00056 55 3 O 1S 0.00874 0.55127 -0.00000 -0.00003 0.00000 56 2S 0.00746 0.46964 -0.00003 -0.00010 0.00003 57 2PX -0.00004 0.00066 0.00001 -0.00006 0.00001 58 2PY -0.00002 -0.00121 -0.00001 -0.00015 -0.00003 59 2PZ 0.00001 0.00034 0.00001 -0.00002 0.00000 60 3S -0.00020 0.01475 0.00031 0.00101 -0.00023 61 3PX 0.00032 -0.00005 -0.00002 0.00003 -0.00013 62 3PY 0.00003 0.00002 0.00002 -0.00011 0.00016 63 3PZ 0.00010 -0.00012 -0.00003 -0.00012 0.00001 64 4S 0.00263 -0.01698 -0.00191 -0.00044 -0.00054 65 4PX 0.00178 -0.00142 -0.00036 0.00004 0.00079 66 4PY -0.00074 0.00472 0.00118 0.00097 0.00032 67 4PZ 0.00083 -0.00032 0.00044 0.00091 -0.00020 68 5S -0.00548 0.01278 -0.00174 0.00205 -0.00549 69 5PX -0.00300 0.00433 -0.00126 -0.00096 -0.00145 70 5PY 0.00090 -0.00180 0.00050 -0.00131 0.00127 71 5PZ -0.00116 0.00194 -0.00025 -0.00015 -0.00012 72 6D 0 0.00003 -0.00020 0.00001 -0.00012 0.00004 73 6D+1 0.00001 0.00018 -0.00002 0.00006 0.00002 74 6D-1 -0.00000 0.00006 0.00002 0.00014 -0.00003 75 6D+2 0.00003 -0.00005 -0.00001 -0.00020 -0.00005 76 6D-2 -0.00000 -0.00000 -0.00001 0.00010 0.00007 77 7D 0 -0.00020 0.00071 0.00001 0.00051 -0.00014 78 7D+1 0.00030 -0.00059 0.00008 -0.00032 -0.00016 79 7D-1 -0.00002 -0.00020 -0.00014 -0.00063 0.00009 80 7D+2 0.00023 0.00019 0.00008 0.00083 0.00028 81 7D-2 -0.00012 -0.00001 0.00009 -0.00044 -0.00031 82 4 C 1S -0.00001 0.00003 0.00002 0.56275 0.02124 83 2S 0.00004 -0.00011 -0.00009 0.46280 0.01756 84 2PX -0.00000 -0.00008 -0.00010 0.00088 -0.00009 85 2PY -0.00000 -0.00008 -0.00001 0.00024 -0.00004 86 2PZ 0.00007 -0.00003 0.00002 0.00025 -0.00003 87 3S -0.00042 -0.00011 -0.00023 0.02006 -0.00052 88 3PX -0.00034 0.00074 0.00133 -0.00004 -0.00010 89 3PY -0.00018 0.00130 -0.00048 0.00034 0.00022 90 3PZ -0.00046 0.00041 -0.00029 -0.00126 0.00018 91 4S 0.00085 0.01022 0.01089 -0.01320 0.00592 92 4PX 0.00096 0.00135 0.00478 -0.00471 0.00227 93 4PY 0.00060 0.00317 -0.00158 0.00033 -0.00009 94 4PZ 0.00029 0.00368 0.00137 -0.00623 0.00227 95 5S -0.01086 -0.00466 -0.00901 -0.01099 0.01620 96 5PX 0.00148 -0.00091 0.00002 -0.00150 0.00061 97 5PY 0.00033 0.00061 0.00073 0.00093 -0.00281 98 5PZ -0.00227 -0.00098 -0.00168 -0.00149 0.00324 99 6D 0 0.00003 -0.00011 -0.00003 -0.00012 0.00015 100 6D+1 -0.00015 0.00003 -0.00004 0.00022 -0.00004 101 6D-1 -0.00009 0.00001 0.00004 0.00006 -0.00005 102 6D+2 -0.00004 -0.00006 0.00005 0.00018 -0.00012 103 6D-2 -0.00003 0.00005 -0.00007 0.00002 0.00004 104 7D 0 0.00009 -0.00020 -0.00063 0.00166 -0.00090 105 7D+1 0.00106 -0.00026 -0.00015 0.00124 0.00031 106 7D-1 0.00027 0.00050 -0.00015 -0.00059 0.00024 107 7D+2 0.00035 -0.00054 0.00051 -0.00008 0.00053 108 7D-2 -0.00027 0.00064 -0.00042 -0.00038 0.00026 109 5 O 1S 0.00000 0.00001 0.55133 -0.00002 -0.00003 110 2S -0.00002 -0.00002 0.46964 -0.00009 -0.00010 111 2PX -0.00002 0.00001 -0.00015 -0.00012 0.00010 112 2PY 0.00003 0.00003 0.00119 0.00008 0.00010 113 2PZ 0.00002 -0.00001 0.00035 0.00004 0.00006 114 3S 0.00028 0.00028 0.01510 0.00089 0.00100 115 3PX 0.00011 -0.00007 0.00002 -0.00025 0.00020 116 3PY -0.00010 -0.00008 -0.00005 0.00002 0.00009 117 3PZ -0.00005 0.00004 0.00011 -0.00010 -0.00009 118 4S -0.00237 -0.00152 -0.01908 -0.00133 -0.00228 119 4PX -0.00087 0.00086 0.00067 0.00106 -0.00093 120 4PY -0.00063 -0.00099 -0.00498 -0.00122 -0.00146 121 4PZ -0.00092 -0.00017 -0.00236 0.00032 -0.00047 122 5S -0.00007 -0.00146 0.00033 0.00176 0.00348 123 5PX 0.00056 -0.00144 0.00033 -0.00366 0.00304 124 5PY -0.00073 -0.00085 -0.00044 0.00059 0.00255 125 5PZ -0.00047 -0.00042 0.00026 0.00037 0.00143 126 6D 0 0.00003 -0.00001 -0.00024 -0.00013 -0.00011 127 6D+1 0.00001 -0.00001 0.00000 -0.00005 0.00008 128 6D-1 0.00001 -0.00001 0.00016 0.00003 0.00008 129 6D+2 0.00001 -0.00002 0.00009 0.00011 -0.00000 130 6D-2 0.00001 -0.00002 0.00001 -0.00028 0.00028 131 7D 0 -0.00011 0.00011 0.00082 0.00062 0.00049 132 7D+1 -0.00003 0.00007 0.00001 0.00021 -0.00033 133 7D-1 -0.00014 -0.00000 -0.00059 -0.00016 -0.00038 134 7D+2 0.00001 0.00020 -0.00025 -0.00046 -0.00006 135 7D-2 -0.00005 0.00010 -0.00003 0.00115 -0.00120 136 6 C 1S 0.00001 0.00001 0.00000 0.00059 0.00004 137 2S -0.00004 -0.00002 -0.00002 0.00048 -0.00001 138 2PX 0.00002 0.00004 0.00008 0.00029 -0.00001 139 2PY 0.00001 0.00008 0.00000 0.00021 0.00003 140 2PZ 0.00005 -0.00005 -0.00005 -0.00024 -0.00006 141 3S 0.00036 0.00032 0.00019 0.00010 0.00065 142 3PX 0.00011 -0.00018 -0.00037 -0.00100 0.00026 143 3PY 0.00011 -0.00040 0.00002 -0.00056 -0.00004 144 3PZ -0.00038 0.00027 0.00030 0.00029 0.00012 145 4S 0.00072 -0.00407 -0.00193 0.00606 -0.00344 146 4PX -0.00021 -0.00152 -0.00170 0.00144 -0.00197 147 4PY -0.00047 -0.00221 0.00011 0.00096 -0.00080 148 4PZ -0.00055 0.00050 0.00040 0.00030 0.00102 149 5S 0.00972 0.00345 0.00708 0.00230 -0.00915 150 5PX 0.00155 0.00096 0.00151 0.00002 -0.00129 151 5PY 0.00140 0.00043 0.00086 0.00009 -0.00052 152 5PZ -0.00151 -0.00056 -0.00125 -0.00004 0.00150 153 6D 0 -0.00002 -0.00002 0.00002 0.00006 -0.00001 154 6D+1 -0.00001 0.00001 0.00001 0.00005 -0.00005 155 6D-1 -0.00005 -0.00004 0.00002 0.00001 -0.00003 156 6D+2 0.00004 0.00004 0.00001 -0.00006 0.00007 157 6D-2 0.00008 0.00000 0.00008 -0.00009 0.00006 158 7D 0 0.00007 0.00020 -0.00017 -0.00105 -0.00008 159 7D+1 -0.00027 0.00017 0.00010 0.00054 0.00029 160 7D-1 0.00012 0.00043 -0.00005 0.00089 0.00023 161 7D+2 -0.00037 -0.00023 -0.00006 -0.00014 -0.00035 162 7D-2 -0.00027 -0.00019 -0.00055 -0.00048 -0.00012 163 7 H 1S -0.00003 0.00001 0.00003 -0.00008 -0.00006 164 2S -0.00033 -0.00049 0.00016 -0.00147 0.00013 165 3S -0.00020 -0.00057 -0.00021 0.00077 -0.00019 166 4PX -0.00009 -0.00005 -0.00011 -0.00006 0.00005 167 4PY -0.00001 -0.00012 -0.00001 -0.00032 0.00002 168 4PZ -0.00000 0.00002 0.00002 -0.00017 -0.00004 169 8 H 1S 0.00005 0.00003 0.00007 0.00001 -0.00004 170 2S 0.00042 0.00005 0.00007 -0.00053 0.00029 171 3S -0.00026 0.00019 0.00019 -0.00063 -0.00062 172 4PX -0.00001 0.00001 -0.00005 0.00005 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0.00005 -0.00000 -0.00000 219 7D-2 -0.00000 0.00000 -0.00000 0.00014 -0.00000 220 13 H 1S 0.00009 0.00009 0.00000 0.00071 0.00028 221 2S 0.00009 0.00008 0.00000 0.00064 0.00030 222 3S 0.00001 0.00000 0.00000 0.00004 0.00005 223 4PX 0.00001 -0.00001 -0.00001 0.00005 -0.00001 224 4PY -0.00001 0.00001 -0.00001 0.00004 -0.00000 225 4PZ -0.00002 -0.00003 0.00000 -0.00001 0.00002 226 14 H 1S 0.00024 0.00047 0.00001 0.00008 0.00041 227 2S 0.00022 0.00043 0.00001 0.00007 0.00052 228 3S 0.00001 0.00002 0.00000 0.00000 0.00007 229 4PX -0.00002 -0.00001 0.00001 -0.00002 0.00001 230 4PY -0.00000 -0.00001 0.00000 -0.00000 0.00000 231 4PZ 0.00003 0.00005 0.00000 -0.00001 -0.00004 232 15 H 1S 0.00019 0.00059 0.00007 0.00022 0.00001 233 2S 0.00017 0.00054 0.00006 0.00021 -0.00001 234 3S 0.00001 0.00003 0.00000 0.00001 -0.00000 235 4PX -0.00000 0.00001 -0.00000 -0.00002 0.00001 236 4PY 0.00000 0.00005 -0.00000 0.00001 -0.00003 237 4PZ 0.00002 0.00002 0.00001 0.00000 -0.00001 216 217 218 219 220 216 7D+1 0.00031 217 7D-1 0.00000 0.00046 218 7D+2 0.00000 -0.00000 0.00050 219 7D-2 -0.00000 0.00000 -0.00000 0.00053 220 13 H 1S -0.00001 0.00017 0.00001 0.00092 0.08264 221 2S -0.00002 0.00021 0.00002 0.00103 0.08169 222 3S -0.00001 0.00001 0.00000 0.00013 0.01329 223 4PX -0.00000 -0.00000 -0.00004 -0.00000 0.00000 224 4PY -0.00002 -0.00000 -0.00001 -0.00001 0.00000 225 4PZ -0.00002 -0.00004 0.00000 -0.00001 0.00000 226 14 H 1S 0.00025 0.00040 0.00006 0.00008 -0.00001 227 2S 0.00030 0.00049 0.00008 0.00011 -0.00058 228 3S 0.00003 0.00007 0.00001 0.00002 -0.00171 229 4PX -0.00007 -0.00001 0.00001 -0.00004 0.00003 230 4PY -0.00001 -0.00003 -0.00000 -0.00001 0.00003 231 4PZ 0.00000 0.00001 0.00000 -0.00001 -0.00001 232 15 H 1S 0.00033 0.00071 0.00001 0.00013 -0.00001 233 2S 0.00040 0.00078 0.00000 0.00012 -0.00058 234 3S 0.00005 0.00009 -0.00001 0.00001 -0.00185 235 4PX 0.00001 -0.00001 -0.00001 -0.00006 0.00001 236 4PY 0.00000 -0.00001 0.00002 -0.00000 0.00003 237 4PZ -0.00001 -0.00001 0.00001 -0.00001 0.00000 221 222 223 224 225 221 2S 0.16316 222 3S 0.04070 0.02182 223 4PX 0.00000 0.00000 0.00094 224 4PY 0.00000 0.00000 -0.00000 0.00073 225 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039 226 14 H 1S -0.00057 -0.00192 0.00001 0.00002 0.00002 227 2S -0.00413 -0.00712 0.00003 0.00011 0.00024 228 3S -0.00632 -0.00410 -0.00009 -0.00005 0.00011 229 4PX 0.00026 0.00005 0.00001 0.00002 0.00000 230 4PY 0.00025 0.00003 0.00002 0.00001 0.00001 231 4PZ -0.00015 -0.00013 -0.00000 0.00000 0.00000 232 15 H 1S -0.00057 -0.00186 -0.00001 0.00003 0.00002 233 2S -0.00439 -0.00685 -0.00010 0.00026 0.00023 234 3S -0.00692 -0.00413 -0.00007 -0.00002 0.00006 235 4PX 0.00012 0.00007 -0.00000 0.00000 -0.00000 236 4PY 0.00027 -0.00001 0.00000 0.00002 0.00003 237 4PZ -0.00000 -0.00008 -0.00000 0.00002 0.00000 226 227 228 229 230 226 14 H 1S 0.08279 227 2S 0.08192 0.16347 228 3S 0.01249 0.03852 0.01979 229 4PX 0.00000 0.00000 0.00000 0.00037 230 4PY 0.00000 0.00000 0.00000 -0.00000 0.00057 231 4PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 232 15 H 1S -0.00001 -0.00056 -0.00166 0.00001 0.00001 233 2S -0.00058 -0.00407 -0.00617 0.00009 0.00008 234 3S -0.00183 -0.00677 -0.00388 -0.00000 0.00005 235 4PX 0.00001 0.00006 -0.00001 -0.00000 0.00000 236 4PY -0.00001 -0.00007 -0.00004 0.00000 -0.00000 237 4PZ 0.00005 0.00040 0.00004 0.00002 0.00000 231 232 233 234 235 231 4PZ 0.00111 232 15 H 1S 0.00003 0.08255 233 2S 0.00023 0.08208 0.16504 234 3S -0.00007 0.01313 0.04071 0.02140 235 4PX 0.00002 0.00000 0.00000 0.00000 0.00049 236 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 237 4PZ 0.00004 0.00000 0.00000 0.00000 -0.00000 236 237 236 4PY 0.00087 237 4PZ 0.00000 0.00069 Gross orbital populations: 1 1 1 C 1S 1.10361 2 2S 0.88509 3 2PX 0.20295 4 2PY 0.19083 5 2PZ 0.21544 6 3S 0.77952 7 3PX 0.46761 8 3PY 0.43736 9 3PZ 0.48516 10 4S 0.23196 11 4PX 0.12193 12 4PY 0.13237 13 4PZ 0.16647 14 5S 0.11882 15 5PX -0.04458 16 5PY 0.01557 17 5PZ 0.02269 18 6D 0 0.00465 19 6D+1 0.00691 20 6D-1 0.00790 21 6D+2 0.00390 22 6D-2 0.00878 23 7D 0 0.03891 24 7D+1 0.04486 25 7D-1 0.03613 26 7D+2 0.04622 27 7D-2 0.03395 28 2 O 1S 1.08414 29 2S 0.90882 30 2PX 0.24120 31 2PY 0.37014 32 2PZ 0.32891 33 3S 1.04061 34 3PX 0.53414 35 3PY 0.75151 36 3PZ 0.68444 37 4S 0.88607 38 4PX 0.35449 39 4PY 0.53978 40 4PZ 0.47178 41 5S -0.05577 42 5PX -0.00287 43 5PY 0.02319 44 5PZ 0.00944 45 6D 0 0.00032 46 6D+1 0.00080 47 6D-1 0.00060 48 6D+2 0.00046 49 6D-2 0.00032 50 7D 0 0.00762 51 7D+1 0.01574 52 7D-1 0.00807 53 7D+2 0.00921 54 7D-2 0.00671 55 3 O 1S 1.08415 56 2S 0.90880 57 2PX 0.25981 58 2PY 0.31253 59 2PZ 0.36689 60 3S 1.04033 61 3PX 0.56318 62 3PY 0.66409 63 3PZ 0.74026 64 4S 0.89368 65 4PX 0.38201 66 4PY 0.45452 67 4PZ 0.53728 68 5S -0.09372 69 5PX 0.00559 70 5PY -0.00655 71 5PZ 0.01994 72 6D 0 0.00029 73 6D+1 0.00044 74 6D-1 0.00033 75 6D+2 0.00086 76 6D-2 0.00047 77 7D 0 0.00628 78 7D+1 0.00866 79 7D-1 0.00660 80 7D+2 0.01416 81 7D-2 0.01056 82 4 C 1S 1.10362 83 2S 0.88510 84 2PX 0.19710 85 2PY 0.17229 86 2PZ 0.23732 87 3S 0.78152 88 3PX 0.45205 89 3PY 0.40348 90 3PZ 0.52858 91 4S 0.22753 92 4PX 0.11747 93 4PY 0.08962 94 4PZ 0.21468 95 5S 0.14799 96 5PX -0.02919 97 5PY 0.00976 98 5PZ -0.01171 99 6D 0 0.00503 100 6D+1 0.00672 101 6D-1 0.00467 102 6D+2 0.00688 103 6D-2 0.00781 104 7D 0 0.03199 105 7D+1 0.04417 106 7D-1 0.03950 107 7D+2 0.04006 108 7D-2 0.03915 109 5 O 1S 1.08393 110 2S 0.90896 111 2PX 0.25444 112 2PY 0.32926 113 2PZ 0.38868 114 3S 0.99535 115 3PX 0.57763 116 3PY 0.69293 117 3PZ 0.78464 118 4S 0.89342 119 4PX 0.37791 120 4PY 0.51301 121 4PZ 0.61098 122 5S -0.03702 123 5PX -0.06866 124 5PY 0.02597 125 5PZ 0.02649 126 6D 0 0.00030 127 6D+1 0.00027 128 6D-1 0.00028 129 6D+2 0.00027 130 6D-2 0.00105 131 7D 0 0.00378 132 7D+1 0.00620 133 7D-1 0.00441 134 7D+2 0.00512 135 7D-2 0.01383 136 6 C 1S 1.10313 137 2S 0.88539 138 2PX 0.22235 139 2PY 0.22224 140 2PZ 0.21927 141 3S 0.75043 142 3PX 0.49608 143 3PY 0.49611 144 3PZ 0.49541 145 4S 0.45114 146 4PX 0.30303 147 4PY 0.30027 148 4PZ 0.28436 149 5S 0.08442 150 5PX 0.00261 151 5PY 0.00398 152 5PZ -0.01363 153 6D 0 0.00266 154 6D+1 0.00306 155 6D-1 0.00161 156 6D+2 0.00238 157 6D-2 0.00237 158 7D 0 0.01083 159 7D+1 0.00603 160 7D-1 0.00603 161 7D+2 0.00320 162 7D-2 0.00509 163 7 H 1S 0.27784 164 2S 0.49311 165 3S 0.07096 166 4PX 0.00519 167 4PY 0.01443 168 4PZ 0.00509 169 8 H 1S 0.27827 170 2S 0.49142 171 3S 0.06716 172 4PX 0.00712 173 4PY 0.00490 174 4PZ 0.01305 175 9 H 1S 0.27860 176 2S 0.49397 177 3S 0.07524 178 4PX 0.01299 179 4PY 0.00684 180 4PZ 0.00492 181 10 H 1S 0.28344 182 2S 0.50772 183 3S 0.07229 184 4PX 0.00624 185 4PY 0.00232 186 4PZ 0.01367 187 11 H 1S 0.28463 188 2S 0.50686 189 3S 0.08353 190 4PX 0.00412 191 4PY 0.00608 192 4PZ 0.01224 193 12 C 1S 1.10312 194 2S 0.88544 195 2PX 0.21879 196 2PY 0.22244 197 2PZ 0.22354 198 3S 0.74776 199 3PX 0.49544 200 3PY 0.49622 201 3PZ 0.49787 202 4S 0.45562 203 4PX 0.28059 204 4PY 0.29941 205 4PZ 0.30341 206 5S 0.09861 207 5PX -0.01532 208 5PY 0.00323 209 5PZ 0.00963 210 6D 0 0.00153 211 6D+1 0.00253 212 6D-1 0.00338 213 6D+2 0.00079 214 6D-2 0.00382 215 7D 0 0.00739 216 7D+1 0.00376 217 7D-1 0.00769 218 7D+2 0.00562 219 7D-2 0.00507 220 13 H 1S 0.27804 221 2S 0.48992 222 3S 0.06961 223 4PX 0.01040 224 4PY 0.00879 225 4PZ 0.00560 226 14 H 1S 0.27830 227 2S 0.49145 228 3S 0.06817 229 4PX 0.00539 230 4PY 0.00731 231 4PZ 0.01218 232 15 H 1S 0.27764 233 2S 0.49107 234 3S 0.06700 235 4PX 0.00653 236 4PY 0.00984 237 4PZ 0.00839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984390 0.366074 -0.083760 -0.255762 0.252323 0.047686 2 O 0.366074 8.004511 0.077807 -0.081980 -0.023795 0.021989 3 O -0.083760 0.077807 8.029854 0.299908 -0.024195 -0.086546 4 C -0.255762 -0.081980 0.299908 5.492928 0.243330 -0.214224 5 O 0.252323 -0.023795 -0.024195 0.243330 8.251363 -0.095499 6 C 0.047686 0.021989 -0.086546 -0.214224 -0.095499 5.472052 7 H -0.007397 -0.002021 0.008271 -0.007762 -0.004371 0.386990 8 H 0.012250 0.002811 -0.005435 -0.060966 -0.002573 0.431359 9 H 0.001531 0.002379 -0.005733 -0.053147 0.009918 0.417596 10 H 0.008748 0.011854 -0.063739 0.432119 -0.045524 -0.058143 11 H 0.464144 -0.035445 -0.011944 -0.011464 -0.071050 0.005745 12 C 0.084736 -0.128317 0.049559 -0.025830 -0.098357 0.018979 13 H -0.034781 -0.002974 -0.001100 -0.002856 0.008657 0.001206 14 H -0.042550 0.000090 -0.001178 0.000484 -0.001965 0.000598 15 H -0.032645 0.006880 -0.000345 -0.001580 -0.004828 0.000058 7 8 9 10 11 12 1 C -0.007397 0.012250 0.001531 0.008748 0.464144 0.084736 2 O -0.002021 0.002811 0.002379 0.011854 -0.035445 -0.128317 3 O 0.008271 -0.005435 -0.005733 -0.063739 -0.011944 0.049559 4 C -0.007762 -0.060966 -0.053147 0.432119 -0.011464 -0.025830 5 O -0.004371 -0.002573 0.009918 -0.045524 -0.071050 -0.098357 6 C 0.386990 0.431359 0.417596 -0.058143 0.005745 0.018979 7 H 0.549936 -0.025561 -0.028720 -0.002549 -0.000052 -0.000148 8 H -0.025561 0.532570 -0.025045 0.006022 0.000025 -0.003722 9 H -0.028720 -0.025045 0.555821 -0.002685 0.000108 0.000546 10 H -0.002549 0.006022 -0.002685 0.600251 0.002883 -0.003578 11 H -0.000052 0.000025 0.000108 0.002883 0.614564 -0.059051 12 C -0.000148 -0.003722 0.000546 -0.003578 -0.059051 5.302109 13 H -0.000000 0.000012 -0.000004 0.000045 -0.003099 0.408121 14 H -0.000012 0.000197 0.000004 0.000025 0.006326 0.417081 15 H 0.000010 -0.000020 -0.000003 -0.000065 -0.004225 0.405241 13 14 15 1 C -0.034781 -0.042550 -0.032645 2 O -0.002974 0.000090 0.006880 3 O -0.001100 -0.001178 -0.000345 4 C -0.002856 0.000484 -0.001580 5 O 0.008657 -0.001965 -0.004828 6 C 0.001206 0.000598 0.000058 7 H -0.000000 -0.000012 0.000010 8 H 0.000012 0.000197 -0.000020 9 H -0.000004 0.000004 -0.000003 10 H 0.000045 0.000025 -0.000065 11 H -0.003099 0.006326 -0.004225 12 C 0.408121 0.417081 0.405241 13 H 0.541036 -0.025625 -0.026269 14 H -0.025625 0.533945 -0.024623 15 H -0.026269 -0.024623 0.542890 Mulliken charges: 1 1 C 0.235011 2 O -0.219864 3 O -0.181424 4 C 0.246801 5 O -0.393433 6 C -0.349846 7 H 0.133385 8 H 0.138076 9 H 0.127434 10 H 0.114336 11 H 0.102537 12 C -0.367370 13 H 0.137632 14 H 0.137202 15 H 0.139523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.337548 2 O -0.219864 3 O -0.181424 4 C 0.361137 5 O -0.393433 6 C 0.049049 12 C 0.046986 Electronic spatial extent (au): = 717.5875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3113 Y= -1.3339 Z= -0.4205 Tot= 1.4328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6275 YY= -46.8875 ZZ= -42.4411 XY= 0.9726 XZ= 0.3302 YZ= -2.0738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0245 YY= -5.2354 ZZ= -0.7891 XY= 0.9726 XZ= 0.3302 YZ= -2.0738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5981 YYY= 0.7603 ZZZ= -1.6070 XYY= 1.1790 XXY= -0.6753 XXZ= -2.5803 XZZ= -1.0611 YZZ= 1.8027 YYZ= 0.0890 XYZ= -0.7382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.1003 YYYY= -217.1037 ZZZZ= -130.8614 XXXY= -2.7332 XXXZ= 4.2333 YYYX= 1.7710 YYYZ= 2.8635 ZZZX= 3.6603 ZZZY= -0.5848 XXYY= -133.3772 XXZZ= -119.2182 YYZZ= -58.9926 XXYZ= 3.2165 YYXZ= -0.5790 ZZXY= -1.5060 N-N= 3.426379099042D+02 E-N=-1.583022616338D+03 KE= 3.815248351087D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.196411 29.130992 2 O -19.194351 29.130977 3 O -19.147510 29.128077 4 O -10.286890 15.962727 5 O -10.286671 15.962347 6 O -10.180094 15.953747 7 O -10.170123 15.953459 8 O -1.171405 2.376686 9 O -1.036968 2.771764 10 O -0.947397 2.669554 11 O -0.762902 1.768273 12 O -0.753410 1.539781 13 O -0.636958 1.726867 14 O -0.631089 1.834573 15 O -0.548680 1.440471 16 O -0.516928 1.750652 17 O -0.482060 1.986982 18 O -0.479221 1.432078 19 O -0.446907 1.679672 20 O -0.418333 1.252748 21 O -0.408485 1.512025 22 O -0.404052 1.260103 23 O -0.397094 1.421469 24 O -0.381371 1.399030 25 O -0.370651 2.457378 26 O -0.343990 2.462756 27 O -0.286535 2.210085 28 O -0.273947 2.587142 29 V -0.010233 2.493817 30 V 0.009834 0.568756 31 V 0.019193 0.625876 32 V 0.021149 0.336323 33 V 0.040645 0.301598 34 V 0.046391 0.301135 35 V 0.052187 0.342111 36 V 0.061855 0.370828 37 V 0.065348 0.666626 38 V 0.073892 0.318860 39 V 0.083909 0.541568 40 V 0.087714 0.362631 41 V 0.097930 0.490839 42 V 0.108733 0.572356 43 V 0.117069 0.845239 44 V 0.127952 0.873922 45 V 0.139846 0.472019 46 V 0.155720 0.873651 47 V 0.162988 0.721614 48 V 0.170529 0.980524 49 V 0.176788 0.727538 50 V 0.184100 1.021795 51 V 0.188183 1.009824 52 V 0.202173 0.850293 53 V 0.207180 0.788959 54 V 0.217492 1.533452 55 V 0.230143 1.037235 56 V 0.233712 1.053554 57 V 0.238849 1.861022 58 V 0.243905 1.090341 59 V 0.250942 1.385104 60 V 0.268373 1.265377 61 V 0.276300 0.754397 62 V 0.284013 0.864348 63 V 0.294790 0.778760 64 V 0.301443 0.791437 65 V 0.321086 1.098026 66 V 0.326711 1.010791 67 V 0.329057 0.855596 68 V 0.352333 0.867179 69 V 0.374591 1.168786 70 V 0.388126 1.207571 71 V 0.413999 0.998956 72 V 0.428123 1.050463 73 V 0.440499 1.026284 74 V 0.454315 1.114054 75 V 0.470762 1.219893 76 V 0.493328 1.593367 77 V 0.499666 1.550951 78 V 0.514509 1.482524 79 V 0.541876 1.477321 80 V 0.556322 1.719382 81 V 0.573228 1.713914 82 V 0.581770 1.650910 83 V 0.585058 1.701492 84 V 0.603526 1.664300 85 V 0.611432 1.676175 86 V 0.637622 1.478765 87 V 0.647652 1.406783 88 V 0.660467 1.669273 89 V 0.688785 1.665747 90 V 0.695995 1.686574 91 V 0.711615 1.815160 92 V 0.720504 1.706232 93 V 0.767883 1.938646 94 V 0.770972 1.752493 95 V 0.843418 1.959476 96 V 0.863701 1.737228 97 V 0.901839 1.732419 98 V 0.913964 1.862058 99 V 0.935238 1.906423 100 V 0.946664 1.812547 101 V 0.963481 1.706131 102 V 0.971899 1.739985 103 V 0.999589 1.823325 104 V 1.046047 1.937829 105 V 1.051086 1.921501 106 V 1.058745 2.092639 107 V 1.086142 2.054911 108 V 1.102226 1.982272 109 V 1.110229 1.976384 110 V 1.130498 2.173619 111 V 1.151136 2.350907 112 V 1.166504 2.228550 113 V 1.198561 2.119075 114 V 1.206973 2.104355 115 V 1.236930 2.327775 116 V 1.254953 2.233397 117 V 1.270223 2.347268 118 V 1.296099 2.403080 119 V 1.319326 2.514259 120 V 1.332082 2.669575 121 V 1.335983 2.542446 122 V 1.386442 2.782881 123 V 1.423584 2.706151 124 V 1.449696 2.186425 125 V 1.456377 2.466175 126 V 1.459986 2.520760 127 V 1.515833 3.343241 128 V 1.569561 2.958097 129 V 1.590155 3.298311 130 V 1.613223 2.648161 131 V 1.656450 3.095587 132 V 1.665706 2.820346 133 V 1.713973 2.693144 134 V 1.729012 2.705418 135 V 1.779172 2.733101 136 V 1.788676 2.831809 137 V 1.809989 2.726916 138 V 1.868211 2.882567 139 V 1.876202 2.864178 140 V 1.902947 3.262333 141 V 1.946494 3.208203 142 V 2.004391 3.388844 143 V 2.091415 3.206567 144 V 2.104389 3.273184 145 V 2.140783 3.580082 146 V 2.152585 3.456919 147 V 2.174700 4.019669 148 V 2.183514 3.730586 149 V 2.197433 3.840627 150 V 2.198617 3.992364 151 V 2.212671 4.051017 152 V 2.242730 4.108923 153 V 2.256099 4.112453 154 V 2.290472 4.429206 155 V 2.331675 4.050452 156 V 2.343955 3.820619 157 V 2.352822 4.036141 158 V 2.379269 3.629669 159 V 2.406370 3.429997 160 V 2.435507 3.485455 161 V 2.446257 3.357412 162 V 2.474238 3.695296 163 V 2.521022 3.527105 164 V 2.546366 3.579617 165 V 2.554959 4.517482 166 V 2.660960 4.074863 167 V 2.674245 3.985611 168 V 2.691584 4.073012 169 V 2.713418 4.091661 170 V 2.742346 4.164410 171 V 2.795050 4.516495 172 V 2.827995 4.573390 173 V 2.839853 4.745900 174 V 2.877489 4.715640 175 V 3.179106 5.956643 176 V 3.190522 5.922578 177 V 3.250632 6.068659 178 V 3.260091 6.074984 179 V 3.275891 5.880128 180 V 3.292641 6.067968 181 V 3.307248 5.786265 182 V 3.348356 5.463216 183 V 3.396449 5.339812 184 V 3.400414 5.489533 185 V 3.417395 5.428608 186 V 3.427321 5.710497 187 V 3.458968 5.824868 188 V 3.478853 5.981482 189 V 3.502400 5.675818 190 V 3.531280 5.561103 191 V 3.571851 5.858174 192 V 3.583710 5.602336 193 V 3.599681 5.724177 194 V 3.630454 5.785247 195 V 3.685439 6.061674 196 V 3.800705 6.176560 197 V 3.855561 6.461651 198 V 3.890822 6.381959 199 V 4.040367 6.174196 200 V 4.089161 6.644504 201 V 4.213377 6.274890 202 V 4.228591 6.334407 203 V 4.236512 6.424518 204 V 4.241777 6.421298 205 V 4.446306 7.235637 206 V 4.466439 7.268795 207 V 4.898008 11.570857 208 V 5.028183 11.741197 209 V 5.078766 11.749757 210 V 5.121058 11.819898 211 V 5.428678 11.799788 212 V 5.450867 11.809950 213 V 5.481392 11.850201 214 V 5.595028 12.192372 215 V 5.792919 12.143968 216 V 6.822721 10.305424 217 V 6.909277 10.369084 218 V 6.952961 10.414935 219 V 7.021261 10.521654 220 V 7.027035 10.510969 221 V 7.059469 10.509231 222 V 7.088744 10.538735 223 V 7.108501 10.539663 224 V 7.120248 10.564575 225 V 7.157051 10.578417 226 V 7.244978 10.687549 227 V 7.308158 10.759492 228 V 7.335552 10.832512 229 V 7.515398 10.987383 230 V 7.579407 11.066780 231 V 23.853318 60.302625 232 V 23.960258 60.359785 233 V 24.010336 60.393583 234 V 24.041106 60.422466 235 V 49.921320 123.691313 236 V 49.952242 123.696565 237 V 50.013695 123.694264 Total kinetic energy from orbitals= 3.815248351088D+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 cis ozonide from trans-2-butene C1 Storage needed: 169575 in NPA, 225639 in NBO (********** available) GSVD: LWork= 20799 too small for GESVD, short by 48762 words or 48762 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.17094 2 C 1 S Val( 2S) 0.93380 -0.25106 3 C 1 S Ryd( 3S) 0.00404 0.96403 4 C 1 S Ryd( 4S) 0.00014 1.60584 5 C 1 S Ryd( 5S) 0.00002 22.60670 6 C 1 px Val( 2p) 0.84450 -0.10094 7 C 1 px Ryd( 4p) 0.00277 1.05531 8 C 1 px Ryd( 3p) 0.00048 0.37904 9 C 1 px Ryd( 5p) 0.00020 2.48945 10 C 1 py Val( 2p) 0.80263 -0.09728 11 C 1 py Ryd( 4p) 0.00598 0.86699 12 C 1 py Ryd( 3p) 0.00058 0.44060 13 C 1 py Ryd( 5p) 0.00017 2.77198 14 C 1 pz Val( 2p) 0.96504 -0.10925 15 C 1 pz Ryd( 4p) 0.00508 0.94852 16 C 1 pz Ryd( 3p) 0.00031 0.43800 17 C 1 pz Ryd( 5p) 0.00024 2.70465 18 C 1 dxy Ryd( 3d) 0.00227 2.03413 19 C 1 dxy Ryd( 4d) 0.00034 3.35183 20 C 1 dxz Ryd( 3d) 0.00260 1.84925 21 C 1 dxz Ryd( 4d) 0.00020 3.11513 22 C 1 dyz Ryd( 3d) 0.00236 1.90379 23 C 1 dyz Ryd( 4d) 0.00020 3.22782 24 C 1 dx2y2 Ryd( 3d) 0.00148 1.72637 25 C 1 dx2y2 Ryd( 4d) 0.00036 3.05500 26 C 1 dz2 Ryd( 3d) 0.00193 1.73318 27 C 1 dz2 Ryd( 4d) 0.00023 3.05736 28 O 2 S Cor( 1S) 1.99977 -19.01042 29 O 2 S Val( 2S) 1.72033 -0.93441 30 O 2 S Ryd( 3S) 0.00476 0.67010 31 O 2 S Ryd( 4S) 0.00012 1.69692 32 O 2 S Ryd( 5S) 0.00000 49.53236 33 O 2 px Val( 2p) 1.19248 -0.28880 34 O 2 px Ryd( 3p) 0.00368 0.89047 35 O 2 px Ryd( 4p) 0.00032 1.00447 36 O 2 px Ryd( 5p) 0.00005 4.98214 37 O 2 py Val( 2p) 1.75854 -0.33267 38 O 2 py Ryd( 3p) 0.00282 0.81475 39 O 2 py Ryd( 4p) 0.00077 0.95511 40 O 2 py Ryd( 5p) 0.00003 4.96312 41 O 2 pz Val( 2p) 1.62204 -0.33214 42 O 2 pz Ryd( 3p) 0.00114 0.81975 43 O 2 pz Ryd( 4p) 0.00067 0.89185 44 O 2 pz Ryd( 5p) 0.00007 4.95651 45 O 2 dxy Ryd( 3d) 0.00088 2.25375 46 O 2 dxy Ryd( 4d) 0.00002 6.91145 47 O 2 dxz Ryd( 3d) 0.00178 2.33003 48 O 2 dxz Ryd( 4d) 0.00002 7.08821 49 O 2 dyz Ryd( 3d) 0.00107 2.36846 50 O 2 dyz Ryd( 4d) 0.00003 6.98469 51 O 2 dx2y2 Ryd( 3d) 0.00091 2.27265 52 O 2 dx2y2 Ryd( 4d) 0.00001 6.92506 53 O 2 dz2 Ryd( 3d) 0.00121 2.20371 54 O 2 dz2 Ryd( 4d) 0.00001 6.87963 55 O 3 S Cor( 1S) 1.99979 -19.01329 56 O 3 S Val( 2S) 1.72337 -0.93250 57 O 3 S Ryd( 3S) 0.00061 1.10687 58 O 3 S Ryd( 4S) 0.00012 2.23072 59 O 3 S Ryd( 5S) 0.00000 49.58401 60 O 3 px Val( 2p) 1.27343 -0.29191 61 O 3 px Ryd( 4p) 0.00321 0.90520 62 O 3 px Ryd( 3p) 0.00024 0.85315 63 O 3 px Ryd( 5p) 0.00004 5.08693 64 O 3 py Val( 2p) 1.58503 -0.33736 65 O 3 py Ryd( 3p) 0.00152 0.72789 66 O 3 py Ryd( 4p) 0.00050 0.77987 67 O 3 py Ryd( 5p) 0.00007 5.16669 68 O 3 pz Val( 2p) 1.71458 -0.31725 69 O 3 pz Ryd( 3p) 0.00294 0.80420 70 O 3 pz Ryd( 4p) 0.00025 0.81083 71 O 3 pz Ryd( 5p) 0.00002 5.00375 72 O 3 dxy Ryd( 3d) 0.00133 2.33626 73 O 3 dxy Ryd( 4d) 0.00001 7.09677 74 O 3 dxz Ryd( 3d) 0.00133 2.15781 75 O 3 dxz Ryd( 4d) 0.00002 6.92730 76 O 3 dyz Ryd( 3d) 0.00106 2.18879 77 O 3 dyz Ryd( 4d) 0.00001 6.94490 78 O 3 dx2y2 Ryd( 3d) 0.00171 2.35141 79 O 3 dx2y2 Ryd( 4d) 0.00003 7.12574 80 O 3 dz2 Ryd( 3d) 0.00117 2.08233 81 O 3 dz2 Ryd( 4d) 0.00002 6.82278 82 C 4 S Cor( 1S) 1.99928 -10.17271 83 C 4 S Val( 2S) 0.93543 -0.25351 84 C 4 S Ryd( 4S) 0.00182 1.02052 85 C 4 S Ryd( 3S) 0.00033 0.98409 86 C 4 S Ryd( 5S) 0.00002 23.19685 87 C 4 px Val( 2p) 0.82661 -0.09613 88 C 4 px Ryd( 4p) 0.00438 0.95528 89 C 4 px Ryd( 3p) 0.00048 0.41664 90 C 4 px Ryd( 5p) 0.00016 2.64403 91 C 4 py Val( 2p) 0.69288 -0.09128 92 C 4 py Ryd( 4p) 0.00804 0.83010 93 C 4 py Ryd( 3p) 0.00061 0.40656 94 C 4 py Ryd( 5p) 0.00017 2.76293 95 C 4 pz Val( 2p) 1.08716 -0.12057 96 C 4 pz Ryd( 4p) 0.00320 0.99349 97 C 4 pz Ryd( 3p) 0.00044 0.44256 98 C 4 pz Ryd( 5p) 0.00024 2.66744 99 C 4 dxy Ryd( 3d) 0.00180 1.96735 100 C 4 dxy Ryd( 4d) 0.00046 3.10420 101 C 4 dxz Ryd( 3d) 0.00250 1.93434 102 C 4 dxz Ryd( 4d) 0.00017 3.08650 103 C 4 dyz Ryd( 3d) 0.00170 1.82503 104 C 4 dyz Ryd( 4d) 0.00021 2.89997 105 C 4 dx2y2 Ryd( 3d) 0.00171 1.88976 106 C 4 dx2y2 Ryd( 4d) 0.00042 3.06611 107 C 4 dz2 Ryd( 3d) 0.00176 1.91299 108 C 4 dz2 Ryd( 4d) 0.00013 3.14025 109 O 5 S Cor( 1S) 1.99975 -18.93977 110 O 5 S Val( 2S) 1.63838 -0.89267 111 O 5 S Ryd( 3S) 0.00676 1.00284 112 O 5 S Ryd( 4S) 0.00010 1.65392 113 O 5 S Ryd( 5S) 0.00000 49.54909 114 O 5 px Val( 2p) 1.34688 -0.30047 115 O 5 px Ryd( 3p) 0.00347 0.73845 116 O 5 px Ryd( 4p) 0.00080 1.27424 117 O 5 px Ryd( 5p) 0.00002 4.83846 118 O 5 py Val( 2p) 1.71343 -0.33182 119 O 5 py Ryd( 3p) 0.00236 0.46709 120 O 5 py Ryd( 4p) 0.00130 1.02050 121 O 5 py Ryd( 5p) 0.00013 4.97985 122 O 5 pz Val( 2p) 1.89799 -0.31661 123 O 5 pz Ryd( 3p) 0.00308 0.52172 124 O 5 pz Ryd( 4p) 0.00118 1.06299 125 O 5 pz Ryd( 5p) 0.00003 5.01532 126 O 5 dxy Ryd( 3d) 0.00394 2.21058 127 O 5 dxy Ryd( 4d) 0.00006 7.12528 128 O 5 dxz Ryd( 3d) 0.00067 1.90165 129 O 5 dxz Ryd( 4d) 0.00005 6.98801 130 O 5 dyz Ryd( 3d) 0.00332 1.76475 131 O 5 dyz Ryd( 4d) 0.00003 6.91679 132 O 5 dx2y2 Ryd( 3d) 0.00219 1.90212 133 O 5 dx2y2 Ryd( 4d) 0.00006 7.01999 134 O 5 dz2 Ryd( 3d) 0.00267 1.79771 135 O 5 dz2 Ryd( 4d) 0.00001 6.90929 136 C 6 S Cor( 1S) 1.99930 -10.02806 137 C 6 S Val( 2S) 1.10275 -0.26869 138 C 6 S Ryd( 4S) 0.00135 0.82683 139 C 6 S Ryd( 3S) 0.00027 0.68372 140 C 6 S Ryd( 5S) 0.00000 23.34938 141 C 6 px Val( 2p) 1.17026 -0.10462 142 C 6 px Ryd( 4p) 0.00255 0.63558 143 C 6 px Ryd( 3p) 0.00026 0.33436 144 C 6 px Ryd( 5p) 0.00003 3.08316 145 C 6 py Val( 2p) 1.18149 -0.10391 146 C 6 py Ryd( 4p) 0.00208 0.59622 147 C 6 py Ryd( 3p) 0.00022 0.29454 148 C 6 py Ryd( 5p) 0.00003 3.08683 149 C 6 pz Val( 2p) 1.14519 -0.10585 150 C 6 pz Ryd( 4p) 0.00107 0.58256 151 C 6 pz Ryd( 3p) 0.00019 0.29741 152 C 6 pz Ryd( 5p) 0.00009 3.05230 153 C 6 dxy Ryd( 3d) 0.00113 1.65267 154 C 6 dxy Ryd( 4d) 0.00013 3.08061 155 C 6 dxz Ryd( 3d) 0.00142 1.74449 156 C 6 dxz Ryd( 4d) 0.00010 3.11797 157 C 6 dyz Ryd( 3d) 0.00089 1.58572 158 C 6 dyz Ryd( 4d) 0.00004 2.95312 159 C 6 dx2y2 Ryd( 3d) 0.00107 1.63275 160 C 6 dx2y2 Ryd( 4d) 0.00010 3.07093 161 C 6 dz2 Ryd( 3d) 0.00094 1.63319 162 C 6 dz2 Ryd( 4d) 0.00010 3.04470 163 H 7 S Val( 1S) 0.78658 0.02455 164 H 7 S Ryd( 2S) 0.00077 1.02340 165 H 7 S Ryd( 3S) 0.00015 1.72098 166 H 7 px Ryd( 2p) 0.00012 2.03809 167 H 7 py Ryd( 2p) 0.00025 2.74363 168 H 7 pz Ryd( 2p) 0.00012 2.07598 169 H 8 S Val( 1S) 0.78217 0.03326 170 H 8 S Ryd( 2S) 0.00194 1.16883 171 H 8 S Ryd( 3S) 0.00016 1.60485 172 H 8 px Ryd( 2p) 0.00015 2.20291 173 H 8 py Ryd( 2p) 0.00012 1.98300 174 H 8 pz Ryd( 2p) 0.00026 2.66982 175 H 9 S Val( 1S) 0.79061 0.02383 176 H 9 S Ryd( 2S) 0.00110 0.85179 177 H 9 S Ryd( 3S) 0.00011 1.90410 178 H 9 px Ryd( 2p) 0.00024 2.65253 179 H 9 py Ryd( 2p) 0.00013 2.18037 180 H 9 pz Ryd( 2p) 0.00012 2.03759 181 H 10 S Val( 1S) 0.82327 -0.00215 182 H 10 S Ryd( 2S) 0.00108 0.84203 183 H 10 S Ryd( 3S) 0.00022 2.00615 184 H 10 px Ryd( 2p) 0.00020 2.48053 185 H 10 py Ryd( 2p) 0.00010 2.17818 186 H 10 pz Ryd( 2p) 0.00036 2.75477 187 H 11 S Val( 1S) 0.83938 0.00179 188 H 11 S Ryd( 2S) 0.00140 0.96814 189 H 11 S Ryd( 3S) 0.00022 1.93219 190 H 11 px Ryd( 2p) 0.00016 2.36766 191 H 11 py Ryd( 2p) 0.00017 2.37747 192 H 11 pz Ryd( 2p) 0.00031 2.68951 193 C 12 S Cor( 1S) 1.99928 -10.03757 194 C 12 S Val( 2S) 1.09805 -0.27509 195 C 12 S Ryd( 3S) 0.00106 0.81036 196 C 12 S Ryd( 4S) 0.00016 0.85817 197 C 12 S Ryd( 5S) 0.00000 23.17561 198 C 12 px Val( 2p) 1.12582 -0.11369 199 C 12 px Ryd( 4p) 0.00201 0.61361 200 C 12 px Ryd( 3p) 0.00023 0.26563 201 C 12 px Ryd( 5p) 0.00006 3.13409 202 C 12 py Val( 2p) 1.18044 -0.11248 203 C 12 py Ryd( 4p) 0.00181 0.59092 204 C 12 py Ryd( 3p) 0.00014 0.28760 205 C 12 py Ryd( 5p) 0.00004 3.15774 206 C 12 pz Val( 2p) 1.18550 -0.11240 207 C 12 pz Ryd( 4p) 0.00160 0.59070 208 C 12 pz Ryd( 3p) 0.00013 0.26162 209 C 12 pz Ryd( 5p) 0.00004 3.14083 210 C 12 dxy Ryd( 3d) 0.00162 1.80924 211 C 12 dxy Ryd( 4d) 0.00011 3.15639 212 C 12 dxz Ryd( 3d) 0.00114 1.71284 213 C 12 dxz Ryd( 4d) 0.00005 3.02916 214 C 12 dyz Ryd( 3d) 0.00148 1.72789 215 C 12 dyz Ryd( 4d) 0.00004 3.09884 216 C 12 dx2y2 Ryd( 3d) 0.00033 1.55400 217 C 12 dx2y2 Ryd( 4d) 0.00011 2.86850 218 C 12 dz2 Ryd( 3d) 0.00079 1.55781 219 C 12 dz2 Ryd( 4d) 0.00007 2.89638 220 H 13 S Val( 1S) 0.78318 0.01911 221 H 13 S Ryd( 2S) 0.00067 0.89737 222 H 13 S Ryd( 3S) 0.00012 1.84932 223 H 13 px Ryd( 2p) 0.00022 2.48544 224 H 13 py Ryd( 2p) 0.00016 2.34316 225 H 13 pz Ryd( 2p) 0.00011 2.03391 226 H 14 S Val( 1S) 0.78151 0.02614 227 H 14 S Ryd( 2S) 0.00197 1.15121 228 H 14 S Ryd( 3S) 0.00013 1.61396 229 H 14 px Ryd( 2p) 0.00013 2.12850 230 H 14 py Ryd( 2p) 0.00015 2.17153 231 H 14 pz Ryd( 2p) 0.00023 2.55578 232 H 15 S Val( 1S) 0.77915 0.02056 233 H 15 S Ryd( 2S) 0.00056 0.93876 234 H 15 S Ryd( 3S) 0.00018 1.79255 235 H 15 px Ryd( 2p) 0.00015 2.18548 236 H 15 py Ryd( 2p) 0.00018 2.35776 237 H 15 pz Ryd( 2p) 0.00015 2.30193 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 3 Population inversion found on atom C 4 Population inversion found on atom C 6 Population inversion found on atom C 12 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.42276 1.99930 3.54597 0.03197 5.57724 O 2 -0.31354 1.99977 6.29339 0.02039 8.31354 O 3 -0.31241 1.99979 6.29641 0.01621 8.31241 C 4 0.42791 1.99928 3.54208 0.03073 5.57209 O 5 -0.62865 1.99975 6.59667 0.03223 8.62865 C 6 -0.61303 1.99930 4.59968 0.01405 6.61303 H 7 0.21201 0.00000 0.78658 0.00141 0.78799 H 8 0.21520 0.00000 0.78217 0.00263 0.78480 H 9 0.20769 0.00000 0.79061 0.00169 0.79231 H 10 0.17476 0.00000 0.82327 0.00196 0.82524 H 11 0.15836 0.00000 0.83938 0.00226 0.84164 C 12 -0.60212 1.99928 4.58982 0.01302 6.60212 H 13 0.21554 0.00000 0.78318 0.00128 0.78446 H 14 0.21588 0.00000 0.78151 0.00261 0.78412 H 15 0.21964 0.00000 0.77915 0.00121 0.78036 ======================================================================= * Total * 0.00000 13.99646 41.82989 0.17365 56.00000 Natural Population -------------------------------------------------------- Core 13.99646 ( 99.9747% of 14) Valence 41.82989 ( 99.5950% of 42) Natural Minimal Basis 55.82635 ( 99.6899% of 56) Natural Rydberg Basis 0.17365 ( 0.3101% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 2.61)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.72)2p( 4.57)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.72)2p( 4.57)3d( 0.01) C 4 [core]2S( 0.94)2p( 2.61)3d( 0.01)4p( 0.02) O 5 [core]2S( 1.64)2p( 4.96)3S( 0.01)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.10)2p( 3.50)3d( 0.01)4p( 0.01) H 7 1S( 0.79) H 8 1S( 0.78) H 9 1S( 0.79) H 10 1S( 0.82) H 11 1S( 0.84) C 12 [core]2S( 1.10)2p( 3.49)3d( 0.01)4p( 0.01) 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 55.49467 0.50533 7 15 0 6 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99645 ( 99.975% of 14) Valence Lewis 41.49822 ( 98.805% of 42) ================== ============================ Total Lewis 55.49467 ( 99.098% of 56) ----------------------------------------------------- Valence non-Lewis 0.40383 ( 0.721% of 56) Rydberg non-Lewis 0.10151 ( 0.181% of 56) ================== ============================ Total non-Lewis 0.50533 ( 0.902% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99306) BD ( 1) C 1 - O 2 ( 32.01%) 0.5658* C 1 s( 20.39%)p 3.89( 79.30%)d 0.02( 0.31%) 0.0001 0.4513 -0.0140 -0.0006 -0.0017 -0.3813 -0.0082 0.0066 0.0022 0.5819 -0.0331 0.0025 -0.0035 0.5541 -0.0263 -0.0005 -0.0052 -0.0320 -0.0021 -0.0225 -0.0097 0.0348 0.0102 0.0014 -0.0105 -0.0013 0.0085 ( 67.99%) 0.8246* O 2 s( 29.03%)p 2.44( 70.89%)d 0.00( 0.08%) 0.0000 0.5381 -0.0263 -0.0020 0.0002 0.3927 -0.0166 -0.0034 0.0024 -0.5102 0.0049 0.0143 -0.0004 -0.5421 -0.0032 0.0084 0.0000 -0.0084 -0.0013 -0.0080 -0.0031 0.0232 0.0021 -0.0070 -0.0011 0.0090 0.0007 2. (1.98364) BD ( 1) C 1 - O 5 ( 32.05%) 0.5661* C 1 s( 21.27%)p 3.69( 78.54%)d 0.01( 0.20%) 0.0000 0.4608 -0.0168 -0.0003 -0.0012 -0.6447 -0.0008 0.0043 -0.0012 -0.5647 0.0350 -0.0033 -0.0010 -0.2217 0.0218 0.0011 0.0002 0.0273 0.0155 0.0119 0.0043 0.0063 0.0050 0.0148 -0.0054 -0.0222 -0.0033 ( 67.95%) 0.8243* O 5 s( 27.94%)p 2.57( 71.80%)d 0.01( 0.26%) -0.0001 0.5284 -0.0134 0.0024 -0.0001 0.6512 -0.0247 -0.0029 -0.0005 0.5115 0.0004 -0.0063 -0.0021 0.1777 0.0010 -0.0047 -0.0010 0.0344 0.0029 0.0143 0.0006 0.0224 -0.0006 -0.0123 -0.0004 -0.0228 0.0005 3. (1.98323) BD ( 1) C 1 - H 11 ( 59.03%) 0.7683* C 1 s( 26.16%)p 2.82( 73.71%)d 0.00( 0.13%) -0.0001 0.5103 0.0346 0.0007 0.0012 0.2297 0.0030 0.0066 0.0041 0.4296 0.0113 0.0025 0.0019 -0.7066 -0.0153 -0.0051 -0.0034 0.0044 0.0018 -0.0151 -0.0000 -0.0268 -0.0017 -0.0053 -0.0008 0.0167 0.0026 ( 40.97%) 0.6401* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0053 -0.0009 -0.0040 -0.0122 0.0158 4. (1.97953) BD ( 1) C 1 - C 12 ( 51.05%) 0.7145* C 1 s( 32.35%)p 2.09( 67.58%)d 0.00( 0.08%) -0.0002 0.5684 -0.0209 -0.0003 0.0002 0.6196 0.0057 -0.0094 -0.0003 -0.3900 -0.0042 0.0053 -0.0028 0.3735 0.0062 -0.0036 0.0021 -0.0134 -0.0033 0.0191 0.0005 -0.0125 -0.0003 0.0055 0.0000 0.0017 -0.0028 ( 48.95%) 0.6996* C 12 s( 28.36%)p 2.52( 71.49%)d 0.01( 0.15%) 0.0005 0.5321 0.0206 0.0013 0.0002 -0.6407 0.0106 0.0106 0.0007 0.3978 -0.0080 -0.0067 0.0004 -0.3816 0.0112 0.0065 -0.0002 -0.0249 0.0031 0.0236 -0.0024 -0.0118 -0.0001 0.0115 -0.0004 -0.0078 0.0011 5. (1.98056) BD ( 1) O 2 - O 3 ( 50.07%) 0.7076* O 2 s( 10.20%)p 8.78( 89.60%)d 0.02( 0.20%) 0.0001 -0.3170 0.0385 -0.0036 0.0004 0.8205 -0.0433 -0.0037 -0.0045 -0.1679 0.0316 -0.0093 -0.0008 0.4377 0.0044 -0.0108 -0.0050 -0.0001 0.0001 -0.0371 -0.0004 -0.0020 0.0027 -0.0234 -0.0009 -0.0039 0.0013 ( 49.93%) 0.7066* O 3 s( 10.48%)p 8.52( 89.31%)d 0.02( 0.21%) 0.0001 -0.3235 0.0092 0.0040 0.0005 -0.8061 0.0360 0.0050 0.0035 0.1418 0.0330 -0.0094 -0.0049 -0.4687 0.0309 -0.0017 0.0020 0.0231 0.0004 -0.0303 0.0005 0.0110 0.0008 -0.0169 -0.0039 0.0150 -0.0030 6. (1.99167) BD ( 1) O 3 - C 4 ( 67.89%) 0.8239* O 3 s( 28.09%)p 2.56( 71.78%)d 0.00( 0.12%) -0.0000 -0.5298 0.0137 -0.0035 -0.0001 0.2438 -0.0202 -0.0040 0.0025 0.7900 0.0031 -0.0122 -0.0006 0.1835 -0.0085 -0.0014 0.0015 -0.0040 -0.0021 -0.0043 0.0021 -0.0066 -0.0015 0.0276 0.0017 0.0196 -0.0012 ( 32.11%) 0.5667* C 4 s( 20.12%)p 3.96( 79.64%)d 0.01( 0.25%) -0.0001 -0.4483 0.0138 0.0069 0.0028 -0.2454 -0.0202 0.0059 0.0007 -0.8222 0.0464 0.0051 0.0095 -0.2394 -0.0067 0.0056 0.0044 -0.0239 -0.0068 -0.0120 0.0026 -0.0191 -0.0062 0.0216 0.0185 0.0217 0.0028 7. (1.98387) BD ( 1) C 4 - O 5 ( 32.22%) 0.5676* C 4 s( 21.36%)p 3.67( 78.45%)d 0.01( 0.19%) -0.0000 -0.4620 0.0123 -0.0035 0.0008 -0.7572 0.0055 0.0023 -0.0020 0.4302 -0.0355 0.0037 0.0006 0.1550 -0.0274 0.0016 0.0005 0.0189 0.0179 0.0073 0.0027 -0.0065 -0.0006 -0.0259 -0.0014 0.0210 0.0030 ( 67.78%) 0.8233* O 5 s( 27.53%)p 2.62( 72.21%)d 0.01( 0.26%) 0.0001 -0.5244 0.0149 -0.0013 0.0001 0.7516 -0.0225 -0.0028 -0.0014 -0.3849 -0.0051 0.0076 0.0017 -0.0921 -0.0041 0.0046 0.0011 0.0392 0.0028 0.0134 0.0004 -0.0153 0.0010 -0.0026 -0.0009 0.0256 -0.0003 8. (1.99175) BD ( 1) C 4 - C 6 ( 50.56%) 0.7111* C 4 s( 33.16%)p 2.01( 66.77%)d 0.00( 0.08%) 0.0000 0.5758 -0.0084 -0.0011 0.0008 -0.4327 0.0106 0.0056 0.0021 -0.3574 0.0003 0.0040 -0.0021 0.5937 0.0074 -0.0074 0.0038 0.0105 0.0009 -0.0155 -0.0018 -0.0152 -0.0010 0.0029 -0.0017 0.0127 -0.0015 ( 49.44%) 0.7031* C 6 s( 28.39%)p 2.52( 71.47%)d 0.00( 0.14%) 0.0003 0.5323 0.0230 0.0015 0.0000 0.4578 -0.0088 -0.0060 -0.0008 0.3782 -0.0090 -0.0068 -0.0001 -0.6014 0.0126 0.0089 -0.0002 0.0153 -0.0005 -0.0258 0.0021 -0.0193 0.0007 0.0029 0.0003 0.0102 -0.0011 9. (1.97233) BD ( 1) C 4 - H 10 ( 59.27%) 0.7699* C 4 s( 25.42%)p 2.93( 74.46%)d 0.00( 0.13%) 0.0003 -0.5036 -0.0228 -0.0031 -0.0010 0.4191 0.0253 0.0062 0.0058 -0.0708 -0.0018 -0.0029 -0.0012 0.7502 0.0182 0.0040 0.0026 0.0037 0.0004 -0.0263 0.0004 0.0076 -0.0013 -0.0028 -0.0017 -0.0218 -0.0025 ( 40.73%) 0.6382* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0038 0.0008 -0.0099 0.0048 -0.0186 10. (1.98059) BD ( 1) C 6 - H 7 ( 60.44%) 0.7774* C 6 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.10%) 0.0001 -0.4870 0.0059 0.0006 0.0001 0.1681 -0.0029 0.0037 0.0002 0.8280 0.0005 0.0031 -0.0004 0.2186 0.0135 -0.0031 0.0012 -0.0081 -0.0007 0.0001 -0.0023 -0.0184 -0.0001 0.0226 0.0029 0.0084 0.0036 ( 39.56%) 0.6290* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 -0.0001 -0.0034 -0.0156 -0.0027 11. (1.98540) BD ( 1) C 6 - H 8 ( 60.81%) 0.7798* C 6 s( 24.23%)p 3.12( 75.67%)d 0.00( 0.09%) 0.0000 0.4922 -0.0082 0.0000 -0.0002 0.4243 0.0152 -0.0032 0.0000 0.0026 0.0067 -0.0009 0.0000 0.7592 -0.0003 0.0030 0.0012 0.0044 -0.0028 0.0227 0.0044 -0.0004 0.0017 0.0100 -0.0009 0.0156 0.0031 ( 39.19%) 0.6260* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0018 0.0000 -0.0073 0.0002 -0.0146 12. (1.98231) BD ( 1) C 6 - H 9 ( 60.30%) 0.7765* C 6 s( 23.70%)p 3.22( 76.20%)d 0.00( 0.10%) 0.0001 -0.4867 0.0077 -0.0008 -0.0002 0.7617 0.0009 0.0057 -0.0007 -0.4119 -0.0100 -0.0008 -0.0004 -0.1090 0.0122 -0.0029 0.0012 0.0237 0.0026 0.0034 0.0002 0.0031 -0.0042 -0.0110 -0.0025 0.0160 0.0016 ( 39.70%) 0.6301* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0004 -0.0002 -0.0144 0.0070 0.0032 13. (1.98175) BD ( 1) C 12 - H 13 ( 60.61%) 0.7785* C 12 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) -0.0001 0.4875 -0.0072 0.0001 0.0002 0.6223 -0.0052 0.0053 -0.0008 0.5683 0.0135 0.0008 0.0003 0.2255 -0.0069 0.0015 -0.0006 0.0233 0.0041 0.0084 0.0001 0.0061 0.0030 -0.0041 0.0021 -0.0170 0.0015 ( 39.39%) 0.6276* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0002 0.0002 -0.0122 -0.0097 -0.0046 14. (1.98614) BD ( 1) C 12 - H 14 ( 60.87%) 0.7802* C 12 s( 24.34%)p 3.10( 75.57%)d 0.00( 0.09%) 0.0000 -0.4933 0.0066 -0.0002 0.0001 0.2722 0.0155 -0.0021 -0.0004 0.4093 -0.0024 0.0015 0.0003 -0.7168 -0.0027 -0.0030 -0.0010 -0.0073 -0.0027 0.0162 0.0022 0.0197 0.0016 -0.0018 0.0031 -0.0127 -0.0031 ( 39.13%) 0.6255* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0023 -0.0002 -0.0046 -0.0082 0.0135 15. (1.97960) BD ( 1) C 12 - H 15 ( 60.76%) 0.7795* C 12 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) -0.0001 0.4852 -0.0047 -0.0006 -0.0002 0.3545 -0.0048 0.0046 0.0005 -0.5913 0.0021 -0.0024 0.0007 -0.5366 -0.0141 0.0001 -0.0006 -0.0120 -0.0012 -0.0100 -0.0035 0.0246 0.0019 -0.0060 -0.0021 0.0093 -0.0026 ( 39.24%) 0.6265* H 15 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0002 -0.0072 0.0112 0.0090 16. (1.99929) 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 -0.0001 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 17. (1.99977) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 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 18. (1.99979) CR ( 1) O 3 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 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99927) CR ( 1) C 4 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 -0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99975) CR ( 1) O 5 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 -0.0001 -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. (1.99930) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 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 22. (1.99927) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0004 -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 23. (1.98505) LP ( 1) O 2 s( 59.79%)p 0.67( 40.19%)d 0.00( 0.02%) -0.0001 0.7730 0.0211 0.0004 -0.0000 0.0072 0.0066 0.0012 -0.0007 0.1705 -0.0036 -0.0029 0.0035 0.6104 0.0061 -0.0005 0.0042 -0.0041 0.0015 -0.0028 0.0008 -0.0034 -0.0021 0.0023 -0.0001 -0.0121 0.0008 24. (1.93979) LP ( 2) O 2 s( 1.18%)p83.80( 98.77%)d 0.04( 0.05%) -0.0000 0.1084 0.0038 -0.0036 0.0000 0.4093 0.0111 0.0062 -0.0015 0.8251 0.0152 0.0095 0.0001 -0.3725 -0.0098 -0.0057 0.0010 -0.0104 0.0015 -0.0056 -0.0005 -0.0098 -0.0004 0.0066 0.0004 0.0142 -0.0009 25. (1.98180) LP ( 1) O 3 s( 61.01%)p 0.64( 38.97%)d 0.00( 0.02%) -0.0002 0.7810 0.0087 -0.0004 0.0000 -0.1285 -0.0073 -0.0040 -0.0005 0.5949 0.0044 0.0011 0.0044 -0.1384 -0.0052 -0.0029 0.0001 0.0074 -0.0007 0.0003 -0.0000 0.0062 -0.0011 0.0099 0.0004 0.0043 0.0007 26. (1.94911) LP ( 2) O 3 s( 0.39%)p99.99( 99.56%)d 0.13( 0.05%) 0.0001 0.0623 0.0005 0.0004 0.0001 -0.5196 -0.0116 -0.0027 0.0010 0.0041 -0.0002 0.0017 0.0001 0.8516 0.0121 0.0072 0.0001 0.0106 0.0005 0.0065 -0.0004 -0.0171 0.0002 -0.0045 0.0007 0.0053 -0.0005 27. (1.96277) LP ( 1) O 5 s( 43.09%)p 1.32( 56.80%)d 0.00( 0.11%) -0.0001 0.6561 0.0199 -0.0016 0.0001 0.0682 0.0016 0.0012 0.0007 -0.7495 -0.0081 -0.0046 -0.0043 -0.0386 -0.0044 -0.0058 -0.0020 0.0061 -0.0002 0.0008 -0.0000 -0.0084 0.0002 0.0294 -0.0012 0.0113 -0.0001 28. (1.92425) LP ( 2) O 5 s( 1.45%)p67.85( 98.40%)d 0.10( 0.15%) -0.0001 0.1196 -0.0141 0.0007 0.0001 0.0451 0.0029 0.0015 -0.0001 0.1589 -0.0041 -0.0056 0.0009 -0.9780 -0.0155 -0.0047 0.0009 0.0009 0.0000 0.0042 -0.0001 -0.0332 0.0009 -0.0059 0.0002 -0.0182 0.0005 29. (0.00836) RY*( 1) C 1 s( 0.28%)p99.99( 83.07%)d59.28( 16.65%) -0.0000 0.0016 -0.0332 0.0413 0.0011 0.0081 0.2646 0.0364 0.0269 0.0590 0.6471 0.0905 -0.0425 0.0373 0.5682 0.0168 -0.0424 0.2688 -0.0586 0.1333 -0.0284 -0.1393 0.0450 -0.0614 0.0256 -0.2142 0.0233 30. (0.00503) RY*( 2) C 1 s( 41.79%)p 0.63( 26.20%)d 0.77( 32.02%) -0.0000 0.0085 0.6462 -0.0033 -0.0131 -0.0054 -0.4117 0.0412 0.0229 -0.0217 0.1281 -0.1037 0.0426 0.0409 0.1824 -0.1043 -0.1223 0.2039 -0.0510 -0.3857 0.0303 -0.0666 -0.0335 -0.1101 -0.0002 0.3225 -0.0680 31. (0.00314) RY*( 3) C 1 s( 0.85%)p87.45( 73.98%)d29.76( 25.18%) 0.0000 0.0029 0.0919 -0.0013 -0.0007 -0.0041 0.4353 0.1690 0.0259 -0.0082 -0.5583 -0.0248 0.0537 -0.0052 0.4289 -0.1473 -0.0117 0.0461 -0.0718 -0.3599 0.0404 -0.1443 -0.1027 0.2258 -0.0252 -0.1709 0.0338 32. (0.00225) RY*( 4) C 1 s( 0.68%)p87.51( 59.52%)d58.52( 39.80%) -0.0000 -0.0081 -0.0036 0.0725 0.0383 -0.0092 0.3915 -0.0124 0.0176 -0.0126 0.3355 -0.0464 0.0995 0.0282 -0.5384 -0.0306 -0.1582 0.0799 0.0560 -0.3568 0.1146 -0.3974 -0.1131 0.1998 -0.1236 0.0973 0.1125 33. (0.00179) RY*( 5) C 1 s( 5.16%)p 7.17( 36.95%)d11.23( 57.90%) -0.0000 0.0078 0.2266 0.0049 -0.0106 -0.0025 0.1402 0.1894 0.0193 -0.0097 -0.2220 0.3666 0.1124 0.0154 -0.2792 0.1801 -0.0812 0.4338 0.0164 0.0994 0.0649 -0.0499 0.0663 -0.5193 0.1718 -0.2651 0.0092 34. (0.00105) RY*( 6) C 1 s( 0.26%)p99.99( 41.79%)d99.99( 57.94%) -0.0000 -0.0059 -0.0104 0.0298 0.0402 -0.0022 -0.5084 -0.0858 0.0354 0.0129 -0.0452 0.3118 -0.0676 0.0079 -0.0258 -0.1966 0.0865 0.0336 0.1394 0.0174 -0.0603 -0.4884 -0.0328 0.2992 0.0334 -0.4504 0.1476 35. (0.00096) RY*( 7) C 1 s( 1.28%)p 9.21( 11.79%)d67.94( 86.93%) 0.0000 -0.0039 -0.0022 0.1110 0.0215 0.0069 -0.0102 0.0204 -0.0875 -0.0210 0.1657 0.0866 0.1711 -0.0140 0.0107 -0.1976 0.0750 -0.5116 0.0621 -0.3811 -0.0670 0.1159 -0.0430 -0.4720 -0.2529 -0.3805 -0.0851 36. (0.00065) RY*( 8) C 1 s( 17.53%)p 1.35( 23.59%)d 3.36( 58.88%) -0.0000 0.0027 0.4168 -0.0379 -0.0140 -0.0344 0.2286 -0.3508 0.1830 -0.0047 -0.1078 -0.0336 0.0600 0.0117 0.0667 0.0408 -0.0565 -0.3702 0.0365 0.4467 -0.1520 -0.3979 -0.1026 -0.1683 -0.1235 0.1124 0.0524 37. (0.00034) RY*( 9) C 1 s( 24.54%)p 1.84( 45.21%)d 1.23( 30.25%) 0.0000 -0.0006 0.2562 0.4204 -0.0554 0.0056 0.0246 0.1939 -0.5404 0.0031 0.0282 0.0553 0.2123 0.0029 0.0400 0.0253 -0.2657 -0.1669 0.2755 0.2365 0.1619 0.1541 0.0015 0.2462 0.0850 -0.0377 0.1535 38. (0.00018) RY*(10) C 1 s( 17.50%)p 1.07( 18.68%)d 3.65( 63.82%) -0.0000 0.0036 -0.2119 0.3587 -0.0374 -0.0121 0.0111 -0.3060 0.1394 0.0022 -0.0483 0.1063 -0.1788 -0.0014 0.1517 0.0692 -0.0098 -0.1274 0.2750 -0.2163 0.3184 -0.1274 -0.0716 -0.2135 0.5377 0.2034 -0.0274 39. (0.00013) RY*(11) C 1 s( 14.55%)p 1.21( 17.61%)d 4.66( 67.84%) -0.0000 -0.0005 -0.2629 0.2737 0.0384 -0.0038 -0.1985 0.1592 -0.0625 0.0041 -0.1413 -0.1783 -0.0409 -0.0018 0.1356 0.1889 -0.0008 0.0892 -0.1220 0.0698 0.3224 -0.2913 0.0541 -0.2729 -0.5153 0.1463 0.3123 40. (0.00009) RY*(12) C 1 s( 8.37%)p 2.25( 18.80%)d 8.70( 72.83%) 41. (0.00007) RY*(13) C 1 s( 4.46%)p12.31( 54.86%)d 9.13( 40.68%) 42. (0.00003) RY*(14) C 1 s( 6.86%)p 9.21( 63.22%)d 4.36( 29.91%) 43. (0.00003) RY*(15) C 1 s( 2.74%)p24.89( 68.15%)d10.63( 29.12%) 44. (0.00001) RY*(16) C 1 s( 16.80%)p 0.88( 14.81%)d 4.07( 68.39%) 45. (0.00000) RY*(17) C 1 s( 2.93%)p27.53( 80.73%)d 5.57( 16.33%) 46. (0.00001) RY*(18) C 1 s( 14.82%)p 1.41( 20.95%)d 4.33( 64.23%) 47. (0.00001) RY*(19) C 1 s( 11.61%)p 6.03( 70.04%)d 1.58( 18.36%) 48. (0.00000) RY*(20) C 1 s( 93.58%)p 0.01( 1.16%)d 0.06( 5.26%) 49. (0.00000) RY*(21) C 1 s( 12.88%)p 5.01( 64.51%)d 1.76( 22.61%) 50. (0.00000) RY*(22) C 1 s( 0.38%)p13.93( 5.26%)d99.99( 94.36%) 51. (0.00330) RY*( 1) O 2 s( 33.30%)p 1.84( 61.23%)d 0.16( 5.47%) 0.0000 0.0079 0.5731 0.0666 -0.0011 -0.0211 -0.4416 -0.0623 0.0074 0.0053 -0.5010 0.0769 0.0126 -0.0305 0.2897 -0.2663 0.0087 -0.1165 0.0291 -0.0934 -0.0250 -0.0540 0.0043 -0.0952 0.0016 0.1366 0.0169 52. (0.00190) RY*( 2) O 2 s( 0.44%)p99.99( 67.41%)d73.24( 32.15%) -0.0000 0.0017 0.0658 0.0057 0.0048 0.0236 0.5591 0.0483 -0.0131 -0.0123 -0.0391 -0.2144 -0.0022 -0.0028 0.5155 -0.2103 -0.0276 0.3811 -0.0109 0.1541 0.0158 0.0053 0.0077 -0.1657 0.0276 0.3519 0.0048 53. (0.00083) RY*( 3) O 2 s( 34.16%)p 0.97( 33.26%)d 0.95( 32.57%) 0.0000 0.0108 0.5844 0.0015 -0.0009 -0.0431 0.0438 -0.0505 -0.0546 -0.0004 0.5548 0.1110 0.0122 -0.0309 -0.0383 0.0220 -0.0112 0.2922 -0.0375 -0.3503 0.0244 0.2721 0.0197 -0.0794 -0.0050 -0.1810 0.0460 54. (0.00056) RY*( 4) O 2 s( 4.61%)p 4.27( 19.67%)d16.43( 75.72%) 0.0000 0.0072 0.1890 -0.1015 -0.0050 -0.0194 -0.0311 -0.0589 -0.0328 -0.0079 0.4110 -0.0327 -0.0299 -0.0056 -0.1061 -0.0806 -0.0460 -0.4280 0.0890 0.4343 0.0183 -0.2502 0.0562 -0.5233 0.0141 0.1839 -0.0589 55. (0.00034) RY*( 5) O 2 s( 6.29%)p12.69( 79.88%)d 2.20( 13.83%) -0.0000 -0.0102 0.2121 -0.1333 -0.0098 0.0217 0.5455 -0.6355 0.0373 -0.0141 -0.2488 0.0887 0.0374 -0.0020 -0.1150 0.0735 0.0743 -0.2964 0.0080 -0.0542 -0.0075 -0.0421 0.0233 0.0975 -0.0674 -0.1758 0.0102 56. (0.00019) RY*( 6) O 2 s( 15.68%)p 3.71( 58.10%)d 1.67( 26.22%) -0.0000 -0.0010 0.3792 -0.1129 -0.0156 0.0260 0.2324 0.4763 -0.0588 -0.0237 -0.2207 0.0276 0.0104 -0.0070 -0.4764 -0.1344 -0.0287 0.1628 -0.0487 0.3815 -0.0383 -0.1224 -0.0380 0.2083 0.0112 -0.1449 0.0734 57. (0.00015) RY*( 7) O 2 s( 11.97%)p 5.26( 63.01%)d 2.09( 25.03%) 0.0000 0.0099 -0.2045 0.2780 0.0215 -0.0061 -0.0095 -0.2122 0.1300 0.0003 0.0145 -0.0492 -0.0634 -0.0066 -0.2699 -0.6984 -0.0263 0.2300 -0.0386 -0.1431 -0.0035 -0.2367 0.1117 -0.2059 -0.0474 -0.2495 0.0002 58. (0.00013) RY*( 8) O 2 s( 5.21%)p16.92( 88.10%)d 1.28( 6.69%) 0.0000 0.0116 0.1625 0.1598 0.0025 -0.0015 -0.1282 -0.1615 -0.0524 0.0035 -0.0756 -0.8364 0.0121 -0.0230 -0.1733 0.3158 0.0045 0.1369 -0.0317 -0.0305 0.1001 -0.1650 0.0382 -0.0326 0.0666 -0.0431 -0.0132 59. (0.00006) RY*( 9) O 2 s( 30.95%)p 1.09( 33.61%)d 1.14( 35.44%) 60. (0.00003) RY*(10) O 2 s( 24.34%)p 0.99( 24.03%)d 2.12( 51.63%) 61. (0.00003) RY*(11) O 2 s( 4.01%)p 8.66( 34.75%)d15.26( 61.23%) 62. (0.00000) RY*(12) O 2 s( 0.55%)p99.99( 98.04%)d 2.55( 1.41%) 63. (0.00000) RY*(13) O 2 s( 0.12%)p99.99( 97.38%)d21.36( 2.50%) 64. (0.00000) RY*(14) O 2 s( 0.35%)p 7.55( 2.63%)d99.99( 97.02%) 65. (0.00000) RY*(15) O 2 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 66. (0.00000) RY*(16) O 2 s( 0.36%)p 5.48( 1.98%)d99.99( 97.66%) 67. (0.00001) RY*(17) O 2 s( 2.68%)p 9.66( 25.85%)d26.70( 71.48%) 68. (0.00000) RY*(18) O 2 s( 0.48%)p 2.58( 1.24%)d99.99( 98.28%) 69. (0.00000) RY*(19) O 2 s( 7.70%)p11.60( 89.26%)d 0.40( 3.04%) 70. (0.00000) RY*(20) O 2 s( 2.64%)p 1.84( 4.86%)d35.09( 92.50%) 71. (0.00001) RY*(21) O 2 s( 13.10%)p 1.14( 14.96%)d 5.49( 71.94%) 72. (0.00000) RY*(22) O 2 s( 0.94%)p 1.31( 1.23%)d99.99( 97.83%) 73. (0.00243) RY*( 1) O 3 s( 0.59%)p99.99( 90.12%)d15.77( 9.29%) 0.0000 0.0002 0.0611 0.0464 -0.0022 -0.0039 -0.6164 0.0089 -0.0107 -0.0071 -0.1017 0.0174 0.0098 -0.0132 0.7064 -0.1032 0.0210 -0.1820 0.0062 -0.0673 0.0189 0.1214 0.0140 0.1623 0.0030 -0.1146 0.0200 74. (0.00118) RY*( 2) O 3 s( 2.19%)p21.43( 46.97%)d23.20( 50.84%) -0.0000 0.0052 0.1231 -0.0821 -0.0003 -0.0159 -0.4000 -0.0414 -0.0049 -0.0127 0.4096 -0.1859 0.0017 -0.0114 -0.3223 -0.0336 0.0097 -0.5389 -0.0272 -0.1697 -0.0002 -0.3670 -0.0130 -0.1986 0.0056 0.1181 -0.0132 75. (0.00073) RY*( 3) O 3 s( 2.20%)p14.76( 32.54%)d29.60( 65.26%) 0.0000 0.0014 0.1345 0.0629 -0.0023 0.0176 0.0076 0.2137 -0.0294 0.0023 0.3493 0.3662 -0.0372 0.0155 -0.0544 0.1333 -0.0031 0.2068 -0.0291 -0.5699 0.0310 -0.0207 -0.0253 0.0989 -0.0471 -0.5195 -0.0141 76. (0.00055) RY*( 4) O 3 s( 3.02%)p24.13( 72.91%)d 7.97( 24.07%) 0.0000 0.0169 0.1729 -0.0030 0.0036 0.0543 0.4130 0.0022 0.0489 0.0059 0.4503 -0.0549 -0.0388 0.0257 0.5568 0.1851 -0.0303 -0.0488 -0.0659 -0.0483 -0.0623 0.0225 0.0219 -0.3817 -0.0226 0.2708 -0.0853 77. (0.00026) RY*( 5) O 3 s( 19.87%)p 2.93( 58.27%)d 1.10( 21.86%) -0.0000 -0.0068 0.1732 0.4104 -0.0155 -0.0090 0.1496 -0.5871 0.1427 0.0022 0.1611 0.3730 -0.0810 -0.0048 0.0132 -0.1477 0.0388 -0.2121 0.0378 0.2949 0.0243 -0.1143 -0.0170 0.1569 0.0781 -0.1972 0.0412 78. (0.00014) RY*( 6) O 3 s( 8.85%)p 4.94( 43.74%)d 5.36( 47.41%) -0.0000 -0.0080 0.1536 0.2541 -0.0159 -0.0008 -0.3822 0.1777 0.1020 -0.0004 0.0818 0.4237 -0.0884 -0.0024 -0.2227 0.0733 -0.0175 0.1722 -0.0039 0.1989 0.0268 0.4089 0.0457 -0.3749 -0.0433 0.3016 -0.0397 79. (0.00012) RY*( 7) O 3 s( 14.38%)p 5.15( 74.13%)d 0.80( 11.49%) -0.0000 -0.0023 0.2949 -0.2385 -0.0016 -0.0123 -0.0189 -0.3551 -0.1092 -0.0035 -0.3405 0.1494 -0.0006 -0.0085 -0.0553 0.6657 -0.1347 -0.1925 0.0460 -0.1716 -0.0797 0.0962 0.0609 0.0505 -0.1345 0.0795 0.0029 80. (0.00006) RY*( 8) O 3 s( 30.66%)p 0.63( 19.26%)d 1.63( 50.08%) 81. (0.00003) RY*( 9) O 3 s( 21.22%)p 2.82( 59.84%)d 0.89( 18.95%) 82. (0.00002) RY*(10) O 3 s( 6.39%)p 3.21( 20.53%)d11.43( 73.08%) 83. (0.00001) RY*(11) O 3 s( 5.63%)p 6.25( 35.19%)d10.51( 59.18%) 84. (0.00000) RY*(12) O 3 s( 0.68%)p99.99( 97.93%)d 2.07( 1.40%) 85. (0.00000) RY*(13) O 3 s( 6.19%)p14.33( 88.68%)d 0.83( 5.13%) 86. (0.00000) RY*(14) O 3 s( 0.11%)p22.39( 2.37%)d99.99( 97.52%) 87. (0.00001) RY*(15) O 3 s( 32.38%)p 1.13( 36.44%)d 0.96( 31.18%) 88. (0.00000) RY*(16) O 3 s( 2.04%)p 1.05( 2.15%)d46.95( 95.81%) 89. (0.00000) RY*(17) O 3 s( 99.88%)p 0.00( 0.04%)d 0.00( 0.08%) 90. (0.00000) RY*(18) O 3 s( 0.58%)p 8.84( 5.15%)d99.99( 94.26%) 91. (0.00000) RY*(19) O 3 s( 3.25%)p27.84( 90.39%)d 1.96( 6.36%) 92. (0.00000) RY*(20) O 3 s( 0.35%)p11.05( 3.84%)d99.99( 95.81%) 93. (0.00000) RY*(21) O 3 s( 39.33%)p 0.46( 17.96%)d 1.09( 42.71%) 94. (0.00000) RY*(22) O 3 s( 0.24%)p 7.95( 1.94%)d99.99( 97.82%) 95. (0.00729) RY*( 1) C 4 s( 0.75%)p99.99( 91.16%)d10.76( 8.09%) -0.0000 0.0015 0.0372 0.0782 0.0032 -0.0169 -0.3260 -0.0002 -0.0015 0.0625 0.8733 0.0211 -0.0647 0.0280 0.1784 0.0074 -0.0354 -0.1913 0.0397 -0.0056 0.0191 -0.1419 0.0707 0.1141 0.0043 -0.0488 0.0416 96. (0.00500) RY*( 2) C 4 s( 1.48%)p48.83( 72.11%)d17.89( 26.41%) -0.0000 -0.0046 -0.0485 0.1111 0.0064 -0.0018 -0.7168 -0.1800 -0.0175 -0.0068 -0.3440 0.0401 0.0795 0.0300 0.1621 0.0629 -0.1309 -0.2314 -0.0123 0.3420 -0.0560 0.2169 -0.0512 0.1917 -0.0201 0.0194 0.0555 97. (0.00273) RY*( 3) C 4 s( 1.80%)p46.06( 82.94%)d 8.47( 15.26%) 0.0000 -0.0089 -0.0857 0.1028 -0.0022 -0.0356 0.1686 -0.1032 0.1204 -0.0013 -0.0921 0.1305 0.0187 -0.0295 0.8543 -0.1006 0.0885 -0.0302 -0.0663 -0.1650 -0.0278 0.0916 -0.0131 -0.1717 0.0652 -0.2705 -0.0618 98. (0.00235) RY*( 4) C 4 s( 27.45%)p 0.54( 14.71%)d 2.11( 57.84%) -0.0000 0.0082 0.5228 -0.0205 -0.0270 0.0064 0.2612 -0.1711 -0.0672 -0.0095 0.0850 0.0393 0.0285 0.0207 -0.0279 0.1636 -0.0860 -0.4807 0.0442 0.2711 -0.0560 0.2977 0.0023 -0.3950 0.0520 0.1067 -0.0999 99. (0.00153) RY*( 5) C 4 s( 3.07%)p 5.76( 17.68%)d25.83( 79.25%) -0.0000 -0.0101 0.1744 -0.0125 -0.0013 0.0123 0.0866 0.0489 -0.0381 -0.0169 -0.0190 -0.0414 0.0682 0.0087 0.1194 -0.3555 -0.1325 0.2070 -0.0109 0.6675 -0.0057 -0.5072 -0.0386 -0.0875 -0.1162 -0.1548 -0.0054 100. (0.00117) RY*( 6) C 4 s( 1.48%)p22.83( 33.90%)d43.52( 64.61%) -0.0000 0.0033 0.1076 -0.0566 0.0080 0.0051 0.1114 -0.1273 -0.1204 0.0186 -0.1967 0.4961 0.0027 0.0047 -0.0883 -0.0542 0.0035 -0.4304 0.1040 -0.1668 0.0472 -0.4376 0.1675 0.3337 0.2347 -0.1577 0.0958 101. (0.00086) RY*( 7) C 4 s( 5.38%)p 5.98( 32.16%)d11.61( 62.46%) -0.0000 0.0071 0.1027 0.2068 -0.0212 0.0239 -0.3298 0.1901 -0.1278 0.0012 -0.0395 0.3845 0.0299 0.0054 -0.0782 0.0080 -0.0571 0.1379 -0.2539 -0.1991 0.2297 -0.1968 -0.2207 -0.5643 0.1664 0.1212 0.0231 102. (0.00049) RY*( 8) C 4 s( 20.73%)p 1.43( 29.62%)d 2.39( 49.65%) -0.0000 -0.0033 -0.3177 0.3252 0.0244 -0.0084 0.2614 -0.0947 0.0404 0.0087 0.1631 0.3877 -0.0546 0.0042 -0.1377 0.0738 0.1129 0.0818 -0.4119 0.3516 -0.2779 0.1812 -0.1169 0.1515 0.2072 0.0572 0.0606 103. (0.00040) RY*( 9) C 4 s( 14.63%)p 1.38( 20.14%)d 4.46( 65.22%) -0.0000 -0.0015 0.3738 0.0811 0.0010 0.0200 0.0614 0.2413 0.0703 0.0218 -0.0764 -0.0861 -0.0111 0.0077 0.3152 0.1046 -0.0992 0.1058 -0.1704 -0.0755 -0.1922 -0.1399 0.0766 0.2915 0.1178 0.6371 0.1980 104. (0.00028) RY*(10) C 4 s( 17.79%)p 1.39( 24.70%)d 3.23( 57.51%) -0.0000 0.0043 0.4077 -0.0085 -0.1079 -0.0009 -0.0845 -0.3457 0.1124 -0.0014 0.0562 -0.0161 0.1733 0.0058 -0.0809 0.2041 -0.1612 0.4608 0.0730 -0.1289 -0.2141 0.0247 -0.1822 0.1341 0.3463 -0.3503 -0.0221 105. (0.00020) RY*(11) C 4 s( 33.62%)p 1.24( 41.62%)d 0.74( 24.76%) 0.0000 0.0016 -0.2487 0.5180 -0.0776 0.0028 0.1073 -0.3018 0.1959 -0.0049 -0.0452 -0.1934 0.1639 -0.0060 -0.0608 0.2380 -0.3853 -0.0766 0.1016 -0.0896 -0.0409 -0.2957 0.2588 -0.1972 -0.1335 0.0809 0.0636 106. (0.00012) RY*(12) C 4 s( 8.39%)p 1.96( 16.42%)d 8.97( 75.19%) -0.0000 0.0036 -0.1764 0.2168 -0.0757 0.0054 0.0478 0.2233 -0.2578 -0.0003 -0.0142 -0.0913 -0.1181 -0.0013 0.0961 0.1043 -0.0550 0.0649 0.4695 0.1784 0.1701 0.0235 -0.0049 0.0568 0.5484 0.1117 -0.3868 107. (0.00005) RY*(13) C 4 s( 32.73%)p 1.21( 39.76%)d 0.84( 27.52%) 108. (0.00003) RY*(14) C 4 s( 0.76%)p77.47( 58.89%)d53.08( 40.35%) 109. (0.00001) RY*(15) C 4 s( 0.56%)p65.99( 37.05%)d99.99( 62.39%) 110. (0.00000) RY*(16) C 4 s( 4.05%)p 6.38( 25.84%)d17.30( 70.11%) 111. (0.00000) RY*(17) C 4 s( 1.11%)p70.22( 78.04%)d18.76( 20.85%) 112. (0.00001) RY*(18) C 4 s( 1.03%)p15.97( 16.44%)d80.21( 82.54%) 113. (0.00000) RY*(19) C 4 s( 24.92%)p 2.77( 68.98%)d 0.25( 6.11%) 114. (0.00001) RY*(20) C 4 s( 4.50%)p20.52( 92.25%)d 0.72( 3.26%) 115. (0.00000) RY*(21) C 4 s( 92.67%)p 0.04( 4.13%)d 0.03( 3.20%) 116. (0.00000) RY*(22) C 4 s( 1.05%)p 2.07( 2.16%)d92.60( 96.80%) 117. (0.00791) RY*( 1) O 5 s( 58.44%)p 0.70( 41.00%)d 0.01( 0.56%) 0.0000 0.0041 0.7644 0.0075 -0.0005 -0.0044 -0.1023 0.0169 0.0163 0.0228 -0.0010 0.2654 -0.0779 -0.0165 0.4845 -0.2944 -0.0161 -0.0043 0.0163 -0.0054 0.0100 0.0170 -0.0446 -0.0017 -0.0257 0.0412 -0.0245 118. (0.00250) RY*( 2) O 5 s( 4.28%)p21.78( 93.25%)d 0.58( 2.47%) 0.0000 0.0017 0.1913 0.0789 -0.0005 0.0244 0.5976 0.2873 0.0223 0.0069 0.6488 0.1073 0.0046 0.0014 -0.2425 0.0051 -0.0184 0.0088 0.0243 -0.1089 -0.0696 0.0068 -0.0193 0.0791 0.0252 -0.0068 -0.0039 119. (0.00223) RY*( 3) O 5 s( 0.21%)p99.99( 94.45%)d25.53( 5.34%) 0.0000 0.0054 0.0441 0.0091 0.0060 0.0173 0.6282 0.1879 -0.0055 0.0103 -0.6828 0.1727 0.0310 0.0073 0.0373 0.1221 0.0275 0.0083 -0.0247 -0.0434 -0.0833 -0.0760 0.0473 -0.1416 -0.1011 0.0750 -0.0043 120. (0.00110) RY*( 4) O 5 s( 18.42%)p 4.21( 77.62%)d 0.21( 3.96%) 0.0000 -0.0083 0.4016 0.1510 -0.0106 -0.0060 -0.1353 0.1586 0.0114 0.0202 -0.2634 -0.4292 0.0558 0.0092 -0.6192 -0.3030 0.0138 0.0011 0.0398 -0.0705 0.0545 -0.0211 0.0327 0.1471 -0.0282 0.0734 -0.0261 121. (0.00055) RY*( 5) O 5 s( 4.45%)p20.08( 89.35%)d 1.39( 6.20%) 0.0000 0.0067 0.2098 0.0210 0.0004 0.0013 0.1557 -0.8425 -0.0268 0.0105 0.0091 0.2001 -0.0399 -0.0005 -0.2958 0.1672 -0.0385 0.0276 0.0261 -0.1802 0.1224 -0.0086 0.0336 -0.0220 -0.0662 0.0817 0.0177 122. (0.00048) RY*( 6) O 5 s( 2.00%)p45.10( 90.28%)d 3.86( 7.72%) 0.0000 0.0157 0.1036 0.0943 0.0120 -0.0150 -0.4101 0.3308 0.0070 0.0079 -0.0075 0.5777 0.0495 -0.0021 -0.3269 0.4264 0.0044 -0.0211 0.0345 -0.0161 0.0395 -0.0169 0.0871 -0.1207 -0.1018 0.1962 0.0493 123. (0.00025) RY*( 7) O 5 s( 16.28%)p 4.25( 69.14%)d 0.90( 14.58%) 0.0000 -0.0022 0.3036 -0.2649 -0.0214 0.0008 0.0124 0.0414 0.0346 0.0179 0.0015 -0.3899 -0.2421 -0.0063 0.1065 0.6753 -0.1001 -0.0211 -0.0542 0.1798 -0.0652 0.0061 0.0082 0.3094 -0.0987 0.0128 0.0090 124. (0.00018) RY*( 8) O 5 s( 2.81%)p 6.87( 19.28%)d27.76( 77.91%) 0.0000 0.0169 0.0879 0.1412 0.0113 -0.0257 -0.0291 -0.0064 -0.0019 0.0044 0.1270 -0.3124 0.1712 -0.0002 0.1332 0.1557 0.0788 0.4488 -0.2370 -0.1275 -0.0481 -0.1820 0.0199 -0.4984 0.1412 0.4434 -0.0676 125. (0.00015) RY*( 9) O 5 s( 2.67%)p 3.09( 8.25%)d33.41( 89.09%) 0.0000 0.0123 0.0234 0.1607 0.0124 0.0327 0.0732 -0.0771 0.0759 0.0069 0.0818 -0.1266 0.1660 0.0031 0.0663 0.0230 0.0952 -0.7534 0.0822 0.3297 0.0931 -0.1403 0.1017 -0.1634 0.0587 0.3725 -0.0139 126. (0.00006) RY*(10) O 5 s( 16.61%)p 0.31( 5.14%)d 4.71( 78.25%) 127. (0.00006) RY*(11) O 5 s( 6.81%)p 0.96( 6.51%)d12.73( 86.68%) 128. (0.00002) RY*(12) O 5 s( 1.70%)p 3.06( 5.20%)d54.67( 93.09%) 129. (0.00003) RY*(13) O 5 s( 8.29%)p 4.56( 37.78%)d 6.50( 53.93%) 130. (0.00000) RY*(14) O 5 s( 2.70%)p28.29( 76.32%)d 7.78( 20.98%) 131. (0.00000) RY*(15) O 5 s( 1.62%)p41.75( 67.44%)d19.16( 30.95%) 132. (0.00001) RY*(16) O 5 s( 2.34%)p 2.17( 5.08%)d39.54( 92.58%) 133. (0.00000) RY*(17) O 5 s( 48.61%)p 0.33( 15.95%)d 0.73( 35.44%) 134. (0.00000) RY*(18) O 5 s( 0.04%)p28.89( 1.25%)d99.99( 98.70%) 135. (0.00000) RY*(19) O 5 s( 1.39%)p66.40( 92.08%)d 4.71( 6.53%) 136. (0.00000) RY*(20) O 5 s( 0.23%)p18.43( 4.16%)d99.99( 95.62%) 137. (0.00000) RY*(21) O 5 s( 99.81%)p 0.00( 0.08%)d 0.00( 0.11%) 138. (0.00000) RY*(22) O 5 s( 0.30%)p 3.94( 1.18%)d99.99( 98.52%) 139. (0.00305) RY*( 1) C 6 s( 18.23%)p 4.08( 74.47%)d 0.40( 7.30%) 0.0000 0.0033 0.4216 0.0674 0.0017 -0.0043 -0.8280 0.1145 0.0060 -0.0069 -0.1575 -0.1128 0.0151 0.0239 -0.0324 0.0777 -0.0224 -0.0471 0.1023 0.0550 -0.1189 -0.0341 0.0399 -0.1260 0.1017 0.0326 -0.1146 140. (0.00223) RY*( 2) C 6 s( 2.16%)p42.27( 91.13%)d 3.12( 6.72%) 0.0000 -0.0004 0.1332 -0.0611 -0.0092 -0.0033 0.2457 -0.0136 -0.0191 -0.0006 -0.8766 -0.1524 0.0027 0.0064 -0.2420 -0.0065 0.0042 -0.1226 0.1292 -0.0017 0.0245 -0.0554 -0.0027 0.1145 -0.1279 -0.0459 -0.0140 141. (0.00063) RY*( 3) C 6 s( 18.08%)p 3.78( 68.32%)d 0.75( 13.59%) 0.0000 0.0049 -0.0496 0.4223 0.0001 -0.0148 0.0042 -0.3078 -0.0136 -0.0076 -0.2398 0.1525 -0.0412 0.0020 0.6763 -0.1978 0.0947 -0.0430 0.0928 0.1746 -0.0531 -0.2164 0.0580 -0.1631 0.0155 0.0750 0.0975 142. (0.00038) RY*( 4) C 6 s( 36.37%)p 1.61( 58.67%)d 0.14( 4.96%) -0.0000 -0.0072 -0.2489 0.5488 -0.0240 0.0092 -0.1271 -0.2690 -0.2334 0.0011 0.0385 0.0507 -0.2133 -0.0050 -0.5227 0.1176 0.3271 0.0723 -0.0689 -0.0036 -0.0165 -0.1462 0.0844 0.0803 -0.0417 0.0085 -0.0509 143. (0.00023) RY*( 5) C 6 s( 4.54%)p 3.65( 16.56%)d17.38( 78.90%) -0.0000 0.0028 -0.0335 0.2079 0.0324 0.0171 -0.1727 -0.1024 -0.0718 -0.0035 -0.0590 0.1202 0.1515 0.0019 0.0991 -0.0547 -0.2572 0.0322 -0.1257 -0.0780 -0.0823 0.3048 -0.1139 0.4463 -0.0640 -0.6491 0.1698 144. (0.00018) RY*( 6) C 6 s( 0.82%)p28.73( 23.49%)d92.56( 75.69%) 0.0000 -0.0004 0.0299 0.0765 -0.0379 -0.0230 -0.1124 0.2541 -0.1166 -0.0197 -0.0857 -0.1933 -0.0416 0.0127 0.2050 -0.2127 0.0969 0.2750 -0.3418 -0.4049 0.2567 -0.1395 -0.0009 0.4368 -0.0179 0.3462 0.0655 145. (0.00014) RY*( 7) C 6 s( 1.78%)p14.39( 25.67%)d40.67( 72.55%) 0.0000 0.0005 -0.0054 0.1276 0.0390 -0.0094 0.0479 0.3618 0.0599 0.0134 -0.1328 0.1942 -0.1404 0.0160 -0.0384 0.1237 -0.1659 0.5740 -0.0283 -0.0845 0.1740 -0.2045 0.0544 -0.4400 -0.0384 -0.3161 0.1341 146. (0.00007) RY*( 8) C 6 s( 20.27%)p 2.08( 42.22%)d 1.85( 37.50%) 147. (0.00004) RY*( 9) C 6 s( 2.45%)p36.63( 89.58%)d 3.26( 7.98%) 148. (0.00003) RY*(10) C 6 s( 1.54%)p33.20( 51.23%)d30.62( 47.23%) 149. (0.00000) RY*(11) C 6 s( 1.82%)p13.09( 23.77%)d40.97( 74.41%) 150. (0.00001) RY*(12) C 6 s( 1.43%)p64.67( 92.16%)d 4.50( 6.42%) 151. (0.00001) RY*(13) C 6 s( 52.85%)p 0.44( 23.14%)d 0.45( 24.01%) 152. (0.00000) RY*(14) C 6 s( 1.95%)p40.88( 79.89%)d 9.29( 18.15%) 153. (0.00000) RY*(15) C 6 s( 1.99%)p 6.88( 13.67%)d42.48( 84.35%) 154. (0.00000) RY*(16) C 6 s( 0.37%)p13.28( 4.91%)d99.99( 94.72%) 155. (0.00001) RY*(17) C 6 s( 4.48%)p 2.16( 9.68%)d19.16( 85.84%) 156. (0.00000) RY*(18) C 6 s( 0.24%)p13.33( 3.25%)d99.99( 96.50%) 157. (0.00001) RY*(19) C 6 s( 24.33%)p 2.63( 63.96%)d 0.48( 11.71%) 158. (0.00000) RY*(20) C 6 s( 2.71%)p 4.69( 12.71%)d31.24( 84.58%) 159. (0.00000) RY*(21) C 6 s( 98.09%)p 0.01( 1.22%)d 0.01( 0.69%) 160. (0.00000) RY*(22) C 6 s( 3.46%)p 8.90( 30.76%)d19.03( 65.79%) 161. (0.00080) RY*( 1) H 7 s( 95.49%)p 0.05( 4.51%) -0.0031 0.9772 0.0004 0.1012 0.1667 -0.0840 162. (0.00018) RY*( 2) H 7 s( 76.86%)p 0.30( 23.14%) 0.0022 -0.0207 0.8764 -0.1251 -0.0379 -0.4629 163. (0.00011) RY*( 3) H 7 s( 1.43%)p68.72( 98.57%) -0.0012 0.0897 0.0793 -0.8972 0.2062 0.3718 164. (0.00008) RY*( 4) H 7 s( 21.17%)p 3.72( 78.83%) 165. (0.00002) RY*( 5) H 7 s( 5.07%)p18.73( 94.93%) 166. (0.00195) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) -0.0026 0.9990 -0.0008 -0.0248 -0.0067 -0.0374 167. (0.00018) RY*( 2) H 8 s( 83.08%)p 0.20( 16.92%) 0.0028 0.0117 0.9114 0.2190 0.3373 0.0868 168. (0.00013) RY*( 3) H 8 s( 1.36%)p72.32( 98.64%) 0.0037 0.0051 0.1166 -0.7626 0.0161 0.6361 169. (0.00012) RY*( 4) H 8 s( 7.51%)p12.31( 92.49%) 0.0046 0.0066 0.2740 0.1938 -0.9193 0.2054 170. (0.00005) RY*( 5) H 8 s( 8.28%)p11.08( 91.72%) 171. (0.00114) RY*( 1) H 9 s( 96.00%)p 0.04( 4.00%) -0.0031 0.9798 0.0014 0.1609 -0.0042 -0.1186 172. (0.00014) RY*( 2) H 9 s( 46.87%)p 1.13( 53.13%) 0.0016 -0.0637 0.6817 -0.0336 0.4412 -0.5792 173. (0.00010) RY*( 3) H 9 s( 2.12%)p46.21( 97.88%) 174. (0.00008) RY*( 4) H 9 s( 49.67%)p 1.01( 50.33%) 175. (0.00002) RY*( 5) H 9 s( 5.37%)p17.63( 94.63%) 176. (0.00110) RY*( 1) H 10 s( 98.52%)p 0.02( 1.48%) -0.0051 0.9926 0.0026 -0.0614 -0.0480 0.0933 177. (0.00024) RY*( 2) H 10 s( 91.45%)p 0.09( 8.55%) -0.0045 -0.0334 0.9557 -0.0179 -0.0613 0.2854 178. (0.00014) RY*( 3) H 10 s( 2.10%)p46.69( 97.90%) -0.0016 0.0933 0.1107 0.7682 0.5960 -0.1838 179. (0.00005) RY*( 4) H 10 s( 0.14%)p99.99( 99.86%) 180. (0.00004) RY*( 5) H 10 s( 7.84%)p11.76( 92.16%) 181. (0.00145) RY*( 1) H 11 s( 98.26%)p 0.02( 1.74%) -0.0053 0.9912 -0.0010 0.1267 -0.0358 0.0105 182. (0.00023) RY*( 2) H 11 s( 95.36%)p 0.05( 4.64%) -0.0010 -0.0209 0.9763 0.1544 -0.0145 0.1496 183. (0.00012) RY*( 3) H 11 s( 2.37%)p41.27( 97.63%) -0.0101 0.1134 0.1034 -0.9373 -0.0900 0.2995 184. (0.00007) RY*( 4) H 11 s( 3.90%)p24.65( 96.10%) 185. (0.00004) RY*( 5) H 11 s( 0.16%)p99.99( 99.84%) 186. (0.00256) RY*( 1) C 12 s( 10.52%)p 8.18( 86.03%)d 0.33( 3.45%) 0.0000 0.0036 0.3124 0.0871 -0.0005 0.0037 0.5398 0.0116 -0.0154 -0.0052 -0.4817 -0.0532 -0.0060 0.0170 -0.5758 0.0173 -0.0385 0.0315 -0.1075 -0.0038 -0.0322 0.0204 0.0503 -0.0455 0.0632 -0.1015 -0.0404 187. (0.00202) RY*( 2) C 12 s( 7.72%)p11.28( 87.06%)d 0.68( 5.22%) 0.0000 0.0012 0.2774 -0.0152 -0.0011 0.0050 0.6329 -0.0454 -0.0316 -0.0106 0.6378 -0.1040 0.0281 0.0102 0.2084 0.0676 -0.0159 -0.0730 0.1027 -0.0096 0.0762 0.0663 0.0391 0.0015 0.1217 0.0554 -0.0817 188. (0.00053) RY*( 3) C 12 s( 26.17%)p 2.22( 58.03%)d 0.60( 15.80%) 0.0000 0.0051 0.4036 -0.3143 0.0007 0.0160 -0.0240 -0.1252 -0.2404 -0.0056 -0.4069 -0.0053 0.1189 0.0079 0.5548 0.0138 -0.1348 -0.0356 -0.0523 0.0382 -0.0123 0.0876 -0.0612 -0.3144 0.2040 -0.0033 0.0201 189. (0.00031) RY*( 4) C 12 s( 23.69%)p 2.02( 47.78%)d 1.20( 28.53%) 0.0000 0.0025 -0.1511 0.4626 -0.0034 0.0292 0.3243 0.1048 0.0801 -0.0076 -0.2937 0.1049 -0.1216 0.0024 0.4140 -0.2477 0.0971 -0.2510 0.1592 0.1239 -0.0336 -0.3714 -0.0577 0.0768 -0.1279 0.0779 0.1043 190. (0.00019) RY*( 5) C 12 s( 2.45%)p14.53( 35.58%)d25.30( 61.97%) 0.0000 -0.0036 0.1401 0.0461 -0.0523 0.0031 -0.1588 0.0314 0.1669 0.0045 0.1176 0.2201 -0.3115 0.0031 -0.1883 0.1898 0.2664 -0.2615 0.0916 0.1875 -0.1367 -0.1794 0.0768 -0.5651 0.2611 0.2464 -0.0528 191. (0.00016) RY*( 6) C 12 s( 3.11%)p11.84( 36.83%)d19.31( 60.06%) -0.0000 -0.0022 0.1744 0.0095 -0.0244 -0.0080 -0.0554 0.4170 0.0893 -0.0166 0.1479 -0.0930 -0.0621 -0.0159 0.0402 -0.3733 0.0860 0.4774 -0.1293 0.0214 0.0996 -0.2752 0.1013 -0.2149 0.1653 -0.3470 0.2563 192. (0.00009) RY*( 7) C 12 s( 16.77%)p 2.36( 39.53%)d 2.61( 43.70%) 193. (0.00009) RY*( 8) C 12 s( 3.02%)p 6.19( 18.70%)d25.90( 78.27%) 194. (0.00005) RY*( 9) C 12 s( 2.06%)p25.26( 51.92%)d22.39( 46.02%) 195. (0.00002) RY*(10) C 12 s( 13.80%)p 2.22( 30.69%)d 4.02( 55.51%) 196. (0.00001) RY*(11) C 12 s( 10.42%)p 1.89( 19.66%)d 6.71( 69.92%) 197. (0.00001) RY*(12) C 12 s( 1.59%)p56.10( 89.42%)d 5.63( 8.98%) 198. (0.00000) RY*(13) C 12 s( 99.44%)p 0.00( 0.15%)d 0.00( 0.40%) 199. (0.00000) RY*(14) C 12 s( 3.78%)p 4.29( 16.21%)d21.16( 80.01%) 200. (0.00001) RY*(15) C 12 s( 4.68%)p19.31( 90.43%)d 1.04( 4.89%) 201. (0.00000) RY*(16) C 12 s( 1.64%)p 6.39( 10.48%)d53.60( 87.88%) 202. (0.00001) RY*(17) C 12 s( 47.35%)p 0.30( 14.39%)d 0.81( 38.26%) 203. (0.00000) RY*(18) C 12 s( 0.23%)p19.35( 4.40%)d99.99( 95.37%) 204. (0.00000) RY*(19) C 12 s( 0.24%)p99.99( 85.54%)d60.48( 14.22%) 205. (0.00000) RY*(20) C 12 s( 7.52%)p 0.51( 3.82%)d11.79( 88.65%) 206. (0.00001) RY*(21) C 12 s( 13.47%)p 5.30( 71.38%)d 1.12( 15.15%) 207. (0.00000) RY*(22) C 12 s( 0.30%)p 7.97( 2.41%)d99.99( 97.29%) 208. (0.00070) RY*( 1) H 13 s( 95.17%)p 0.05( 4.83%) -0.0032 0.9755 0.0012 -0.1908 -0.0241 -0.1064 209. (0.00015) RY*( 2) H 13 s( 52.87%)p 0.89( 47.13%) 0.0007 -0.0703 0.7237 -0.2764 0.5679 -0.2692 210. (0.00010) RY*( 3) H 13 s( 22.91%)p 3.37( 77.09%) 0.0041 0.1027 0.4674 0.7408 -0.3642 -0.2992 211. (0.00008) RY*( 4) H 13 s( 21.69%)p 3.61( 78.31%) 212. (0.00003) RY*( 5) H 13 s( 7.39%)p12.53( 92.61%) 213. (0.00198) RY*( 1) H 14 s( 99.81%)p 0.00( 0.19%) -0.0029 0.9990 -0.0007 -0.0031 0.0033 -0.0436 214. (0.00016) RY*( 2) H 14 s( 73.56%)p 0.36( 26.44%) 0.0046 0.0171 0.8575 -0.2223 0.2171 0.4097 215. (0.00012) RY*( 3) H 14 s( 0.05%)p99.99( 99.95%) 0.0014 0.0223 -0.0042 0.8878 0.0656 0.4549 216. (0.00010) RY*( 4) H 14 s( 10.56%)p 8.47( 89.44%) 0.0054 -0.0014 0.3250 0.1301 -0.9294 -0.1170 217. (0.00004) RY*( 5) H 14 s( 16.05%)p 5.23( 83.95%) 218. (0.00060) RY*( 1) H 15 s( 93.53%)p 0.07( 6.47%) -0.0034 0.9671 -0.0068 -0.1820 0.1762 0.0237 219. (0.00019) RY*( 2) H 15 s( 86.54%)p 0.16( 13.46%) 0.0023 0.0103 0.9302 0.0794 0.1075 -0.3416 220. (0.00011) RY*( 3) H 15 s( 1.53%)p64.45( 98.47%) -0.0003 0.1093 0.0577 0.8612 0.2337 0.4342 221. (0.00009) RY*( 4) H 15 s( 11.23%)p 7.90( 88.77%) 222. (0.00002) RY*( 5) H 15 s( 7.20%)p12.89( 92.80%) 223. (0.04887) BD*( 1) C 1 - O 2 ( 67.99%) 0.8246* C 1 s( 20.39%)p 3.89( 79.30%)d 0.02( 0.31%) 0.0001 0.4513 -0.0140 -0.0006 -0.0017 -0.3813 -0.0082 0.0066 0.0022 0.5819 -0.0331 0.0025 -0.0035 0.5541 -0.0263 -0.0005 -0.0052 -0.0320 -0.0021 -0.0225 -0.0097 0.0348 0.0102 0.0014 -0.0105 -0.0013 0.0085 ( 32.01%) -0.5658* O 2 s( 29.03%)p 2.44( 70.89%)d 0.00( 0.08%) 0.0000 0.5381 -0.0263 -0.0020 0.0002 0.3927 -0.0166 -0.0034 0.0024 -0.5102 0.0049 0.0143 -0.0004 -0.5421 -0.0032 0.0084 0.0000 -0.0084 -0.0013 -0.0080 -0.0031 0.0232 0.0021 -0.0070 -0.0011 0.0090 0.0007 224. (0.05696) BD*( 1) C 1 - O 5 ( 67.95%) 0.8243* C 1 s( 21.27%)p 3.69( 78.54%)d 0.01( 0.20%) 0.0000 0.4608 -0.0168 -0.0003 -0.0012 -0.6447 -0.0008 0.0043 -0.0012 -0.5647 0.0350 -0.0033 -0.0010 -0.2217 0.0218 0.0011 0.0002 0.0273 0.0155 0.0119 0.0043 0.0063 0.0050 0.0148 -0.0054 -0.0222 -0.0033 ( 32.05%) -0.5661* O 5 s( 27.94%)p 2.57( 71.80%)d 0.01( 0.26%) -0.0001 0.5284 -0.0134 0.0024 -0.0001 0.6512 -0.0247 -0.0029 -0.0005 0.5115 0.0004 -0.0063 -0.0021 0.1777 0.0010 -0.0047 -0.0010 0.0344 0.0029 0.0143 0.0006 0.0224 -0.0006 -0.0123 -0.0004 -0.0228 0.0005 225. (0.04609) BD*( 1) C 1 - H 11 ( 40.97%) 0.6401* C 1 s( 26.16%)p 2.82( 73.71%)d 0.00( 0.13%) 0.0001 -0.5103 -0.0346 -0.0007 -0.0012 -0.2297 -0.0030 -0.0066 -0.0041 -0.4296 -0.0113 -0.0025 -0.0019 0.7066 0.0153 0.0051 0.0034 -0.0044 -0.0018 0.0151 0.0000 0.0268 0.0017 0.0053 0.0008 -0.0167 -0.0026 ( 59.03%) -0.7683* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0053 0.0009 0.0040 0.0122 -0.0158 226. (0.01659) BD*( 1) C 1 - C 12 ( 48.95%) 0.6996* C 1 s( 32.35%)p 2.09( 67.58%)d 0.00( 0.08%) 0.0002 -0.5684 0.0209 0.0003 -0.0002 -0.6196 -0.0057 0.0094 0.0003 0.3900 0.0042 -0.0053 0.0028 -0.3735 -0.0062 0.0036 -0.0021 0.0134 0.0033 -0.0191 -0.0005 0.0125 0.0003 -0.0055 -0.0000 -0.0017 0.0028 ( 51.05%) -0.7145* C 12 s( 28.36%)p 2.52( 71.49%)d 0.01( 0.15%) -0.0005 -0.5321 -0.0206 -0.0013 -0.0002 0.6407 -0.0106 -0.0106 -0.0007 -0.3978 0.0080 0.0067 -0.0004 0.3816 -0.0112 -0.0065 0.0002 0.0249 -0.0031 -0.0236 0.0024 0.0118 0.0001 -0.0115 0.0004 0.0078 -0.0011 227. (0.03796) BD*( 1) O 2 - O 3 ( 49.93%) 0.7066* O 2 s( 10.20%)p 8.78( 89.60%)d 0.02( 0.20%) -0.0001 0.3170 -0.0385 0.0036 -0.0004 -0.8205 0.0433 0.0037 0.0045 0.1679 -0.0316 0.0093 0.0008 -0.4377 -0.0044 0.0108 0.0050 0.0001 -0.0001 0.0371 0.0004 0.0020 -0.0027 0.0234 0.0009 0.0039 -0.0013 ( 50.07%) -0.7076* O 3 s( 10.48%)p 8.52( 89.31%)d 0.02( 0.21%) -0.0001 0.3235 -0.0092 -0.0040 -0.0005 0.8061 -0.0360 -0.0050 -0.0035 -0.1418 -0.0330 0.0094 0.0049 0.4687 -0.0309 0.0017 -0.0020 -0.0231 -0.0004 0.0303 -0.0005 -0.0110 -0.0008 0.0169 0.0039 -0.0150 0.0030 228. (0.05019) BD*( 1) O 3 - C 4 ( 32.11%) 0.5667* O 3 s( 28.09%)p 2.56( 71.78%)d 0.00( 0.12%) 0.0000 0.5298 -0.0137 0.0035 0.0001 -0.2438 0.0202 0.0040 -0.0025 -0.7900 -0.0031 0.0122 0.0006 -0.1835 0.0085 0.0014 -0.0015 0.0040 0.0021 0.0043 -0.0021 0.0066 0.0015 -0.0276 -0.0017 -0.0196 0.0012 ( 67.89%) -0.8239* C 4 s( 20.12%)p 3.96( 79.64%)d 0.01( 0.25%) 0.0001 0.4483 -0.0138 -0.0069 -0.0028 0.2454 0.0202 -0.0059 -0.0007 0.8222 -0.0464 -0.0051 -0.0095 0.2394 0.0067 -0.0056 -0.0044 0.0239 0.0068 0.0120 -0.0026 0.0191 0.0062 -0.0216 -0.0185 -0.0217 -0.0028 229. (0.04807) BD*( 1) C 4 - O 5 ( 67.78%) 0.8233* C 4 s( 21.36%)p 3.67( 78.45%)d 0.01( 0.19%) -0.0000 -0.4620 0.0123 -0.0035 0.0008 -0.7572 0.0055 0.0023 -0.0020 0.4302 -0.0355 0.0037 0.0006 0.1550 -0.0274 0.0016 0.0005 0.0189 0.0179 0.0073 0.0027 -0.0065 -0.0006 -0.0259 -0.0014 0.0210 0.0030 ( 32.22%) -0.5676* O 5 s( 27.53%)p 2.62( 72.21%)d 0.01( 0.26%) 0.0001 -0.5244 0.0149 -0.0013 0.0001 0.7516 -0.0225 -0.0028 -0.0014 -0.3849 -0.0051 0.0076 0.0017 -0.0921 -0.0041 0.0046 0.0011 0.0392 0.0028 0.0134 0.0004 -0.0153 0.0010 -0.0026 -0.0009 0.0256 -0.0003 230. (0.02979) BD*( 1) C 4 - C 6 ( 49.44%) 0.7031* C 4 s( 33.16%)p 2.01( 66.77%)d 0.00( 0.08%) -0.0000 -0.5758 0.0084 0.0011 -0.0008 0.4327 -0.0106 -0.0056 -0.0021 0.3574 -0.0003 -0.0040 0.0021 -0.5937 -0.0074 0.0074 -0.0038 -0.0105 -0.0009 0.0155 0.0018 0.0152 0.0010 -0.0029 0.0017 -0.0127 0.0015 ( 50.56%) -0.7111* C 6 s( 28.39%)p 2.52( 71.47%)d 0.00( 0.14%) -0.0003 -0.5323 -0.0230 -0.0015 -0.0000 -0.4578 0.0088 0.0060 0.0008 -0.3782 0.0090 0.0068 0.0001 0.6014 -0.0126 -0.0089 0.0002 -0.0153 0.0005 0.0258 -0.0021 0.0193 -0.0007 -0.0029 -0.0003 -0.0102 0.0011 231. (0.03429) BD*( 1) C 4 - H 10 ( 40.73%) 0.6382* C 4 s( 25.42%)p 2.93( 74.46%)d 0.00( 0.13%) -0.0003 0.5036 0.0228 0.0031 0.0010 -0.4191 -0.0253 -0.0062 -0.0058 0.0708 0.0018 0.0029 0.0012 -0.7502 -0.0182 -0.0040 -0.0026 -0.0037 -0.0004 0.0263 -0.0004 -0.0076 0.0013 0.0028 0.0017 0.0218 0.0025 ( 59.27%) -0.7699* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0038 -0.0008 0.0099 -0.0048 0.0186 232. (0.00544) BD*( 1) C 6 - H 7 ( 39.56%) 0.6290* C 6 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.10%) -0.0001 0.4870 -0.0059 -0.0006 -0.0001 -0.1681 0.0029 -0.0037 -0.0002 -0.8280 -0.0005 -0.0031 0.0004 -0.2186 -0.0135 0.0031 -0.0012 0.0081 0.0007 -0.0001 0.0023 0.0184 0.0001 -0.0226 -0.0029 -0.0084 -0.0036 ( 60.44%) -0.7774* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0001 0.0034 0.0156 0.0027 233. (0.00699) BD*( 1) C 6 - H 8 ( 39.19%) 0.6260* C 6 s( 24.23%)p 3.12( 75.67%)d 0.00( 0.09%) -0.0000 -0.4922 0.0082 -0.0000 0.0002 -0.4243 -0.0152 0.0032 -0.0000 -0.0026 -0.0067 0.0009 -0.0000 -0.7592 0.0003 -0.0030 -0.0012 -0.0044 0.0028 -0.0227 -0.0044 0.0004 -0.0017 -0.0100 0.0009 -0.0156 -0.0031 ( 60.81%) -0.7798* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0018 -0.0000 0.0073 -0.0002 0.0146 234. (0.00629) BD*( 1) C 6 - H 9 ( 39.70%) 0.6301* C 6 s( 23.70%)p 3.22( 76.20%)d 0.00( 0.10%) -0.0001 0.4867 -0.0077 0.0008 0.0002 -0.7617 -0.0009 -0.0057 0.0007 0.4119 0.0100 0.0008 0.0004 0.1090 -0.0122 0.0029 -0.0012 -0.0237 -0.0026 -0.0034 -0.0002 -0.0031 0.0042 0.0110 0.0025 -0.0160 -0.0016 ( 60.30%) -0.7765* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0004 0.0002 0.0144 -0.0070 -0.0032 235. (0.00468) BD*( 1) C 12 - H 13 ( 39.39%) 0.6276* C 12 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0001 -0.4875 0.0072 -0.0001 -0.0002 -0.6223 0.0052 -0.0053 0.0008 -0.5683 -0.0135 -0.0008 -0.0003 -0.2255 0.0069 -0.0015 0.0006 -0.0233 -0.0041 -0.0084 -0.0001 -0.0061 -0.0030 0.0041 -0.0021 0.0170 -0.0015 ( 60.61%) -0.7785* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0002 -0.0002 0.0122 0.0097 0.0046 236. (0.00756) BD*( 1) C 12 - H 14 ( 39.13%) 0.6255* C 12 s( 24.34%)p 3.10( 75.57%)d 0.00( 0.09%) -0.0000 0.4933 -0.0066 0.0002 -0.0001 -0.2722 -0.0155 0.0021 0.0004 -0.4093 0.0024 -0.0015 -0.0003 0.7168 0.0027 0.0030 0.0010 0.0073 0.0027 -0.0162 -0.0022 -0.0197 -0.0016 0.0018 -0.0031 0.0127 0.0031 ( 60.87%) -0.7802* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0023 0.0002 0.0046 0.0082 -0.0135 237. (0.00406) BD*( 1) C 12 - H 15 ( 39.24%) 0.6265* C 12 s( 23.55%)p 3.24( 76.35%)d 0.00( 0.10%) 0.0001 -0.4852 0.0047 0.0006 0.0002 -0.3545 0.0048 -0.0046 -0.0005 0.5913 -0.0021 0.0024 -0.0007 0.5366 0.0141 -0.0001 0.0006 0.0120 0.0012 0.0100 0.0035 -0.0246 -0.0019 0.0060 0.0021 -0.0093 0.0026 ( 60.76%) -0.7795* H 15 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0002 0.0072 -0.0112 -0.0090 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - O 2 50.5 124.2 51.9 124.8 1.5 131.0 307.4 2.8 2. BD ( 1) C 1 - O 5 104.1 220.9 103.4 219.7 1.4 77.8 38.9 2.8 5. BD ( 1) O 2 - O 3 118.4 169.9 -- -- -- 60.7 348.1 1.8 6. BD ( 1) O 3 - C 4 103.5 253.7 102.2 254.1 1.4 73.6 71.2 3.7 7. BD ( 1) C 4 - O 5 98.9 330.4 98.7 332.0 1.6 83.7 152.3 3.2 8. BD ( 1) C 4 - C 6 44.6 219.3 42.4 220.6 2.4 -- -- -- 23. LP ( 1) O 2 -- -- 15.2 85.1 -- -- -- -- 24. LP ( 2) O 2 -- -- 112.2 63.4 -- -- -- -- 25. LP ( 1) O 3 -- -- 103.3 103.1 -- -- -- -- 26. LP ( 2) O 3 -- -- 31.5 179.4 -- -- -- -- 27. LP ( 1) O 5 -- -- 93.8 275.3 -- -- -- -- 28. LP ( 2) O 5 -- -- 171.0 71.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 /224. BD*( 1) C 1 - O 5 0.75 1.12 0.026 1. BD ( 1) C 1 - O 2 /237. BD*( 1) C 12 - H 15 1.05 1.24 0.032 2. BD ( 1) C 1 - O 5 / 95. RY*( 1) C 4 1.39 1.63 0.043 2. BD ( 1) C 1 - O 5 /223. BD*( 1) C 1 - O 2 0.62 1.09 0.023 2. BD ( 1) C 1 - O 5 /228. BD*( 1) O 3 - C 4 2.43 1.07 0.046 2. BD ( 1) C 1 - O 5 /230. BD*( 1) C 4 - C 6 0.68 1.20 0.026 2. BD ( 1) C 1 - O 5 /235. BD*( 1) C 12 - H 13 1.01 1.21 0.031 3. BD ( 1) C 1 - H 11 /117. RY*( 1) O 5 1.00 1.55 0.035 3. BD ( 1) C 1 - H 11 /229. BD*( 1) C 4 - O 5 0.62 0.80 0.020 3. BD ( 1) C 1 - H 11 /236. BD*( 1) C 12 - H 14 2.42 0.92 0.042 4. BD ( 1) C 1 - C 12 / 52. RY*( 2) O 2 0.79 1.96 0.035 4. BD ( 1) C 1 - C 12 /119. RY*( 3) O 5 0.63 1.41 0.027 4. BD ( 1) C 1 - C 12 /227. BD*( 1) O 2 - O 3 2.13 0.72 0.035 4. BD ( 1) C 1 - C 12 /229. BD*( 1) C 4 - O 5 1.75 0.93 0.036 5. BD ( 1) O 2 - O 3 / 29. RY*( 1) C 1 0.64 1.54 0.028 5. BD ( 1) O 2 - O 3 / 95. RY*( 1) C 4 0.79 1.53 0.031 5. BD ( 1) O 2 - O 3 / 97. RY*( 3) C 4 0.96 1.77 0.037 5. BD ( 1) O 2 - O 3 /224. BD*( 1) C 1 - O 5 2.00 1.00 0.040 5. BD ( 1) O 2 - O 3 /226. BD*( 1) C 1 - C 12 2.17 1.10 0.044 5. BD ( 1) O 2 - O 3 /229. BD*( 1) C 4 - O 5 2.27 1.00 0.043 5. BD ( 1) O 2 - O 3 /231. BD*( 1) C 4 - H 10 1.06 1.10 0.031 6. BD ( 1) O 3 - C 4 / 51. RY*( 1) O 2 0.56 1.77 0.028 6. BD ( 1) O 3 - C 4 /226. BD*( 1) C 1 - C 12 0.51 1.21 0.022 6. BD ( 1) O 3 - C 4 /229. BD*( 1) C 4 - O 5 0.75 1.10 0.026 6. BD ( 1) O 3 - C 4 /232. BD*( 1) C 6 - H 7 1.00 1.23 0.031 7. BD ( 1) C 4 - O 5 / 29. RY*( 1) C 1 1.08 1.64 0.038 7. BD ( 1) C 4 - O 5 /223. BD*( 1) C 1 - O 2 2.09 1.09 0.043 7. BD ( 1) C 4 - O 5 /226. BD*( 1) C 1 - C 12 1.46 1.20 0.037 7. BD ( 1) C 4 - O 5 /228. BD*( 1) O 3 - C 4 0.72 1.07 0.025 7. BD ( 1) C 4 - O 5 /234. BD*( 1) C 6 - H 9 1.02 1.22 0.031 8. BD ( 1) C 4 - C 6 / 73. RY*( 1) O 3 0.72 1.55 0.030 8. BD ( 1) C 4 - C 6 /117. RY*( 1) O 5 0.70 1.67 0.030 8. BD ( 1) C 4 - C 6 /224. BD*( 1) C 1 - O 5 1.20 0.92 0.030 9. BD ( 1) C 4 - H 10 /117. RY*( 1) O 5 0.68 1.55 0.029 9. BD ( 1) C 4 - H 10 /224. BD*( 1) C 1 - O 5 1.25 0.81 0.028 9. BD ( 1) C 4 - H 10 /227. BD*( 1) O 2 - O 3 3.09 0.60 0.038 9. BD ( 1) C 4 - H 10 /233. BD*( 1) C 6 - H 8 2.38 0.93 0.042 10. BD ( 1) C 6 - H 7 /228. BD*( 1) O 3 - C 4 4.66 0.75 0.053 10. BD ( 1) C 6 - H 7 /229. BD*( 1) C 4 - O 5 0.60 0.78 0.019 11. BD ( 1) C 6 - H 8 / 96. RY*( 2) C 4 0.65 1.50 0.028 11. BD ( 1) C 6 - H 8 /228. BD*( 1) O 3 - C 4 0.77 0.75 0.022 11. BD ( 1) C 6 - H 8 /231. BD*( 1) C 4 - H 10 2.71 0.88 0.044 12. BD ( 1) C 6 - H 9 / 97. RY*( 3) C 4 0.51 1.55 0.025 12. BD ( 1) C 6 - H 9 /229. BD*( 1) C 4 - O 5 4.35 0.78 0.052 13. BD ( 1) C 12 - H 13 /223. BD*( 1) C 1 - O 2 0.54 0.78 0.019 13. BD ( 1) C 12 - H 13 /224. BD*( 1) C 1 - O 5 4.39 0.79 0.053 14. BD ( 1) C 12 - H 14 /223. BD*( 1) C 1 - O 2 0.79 0.78 0.022 14. BD ( 1) C 12 - H 14 /224. BD*( 1) C 1 - O 5 0.62 0.79 0.020 14. BD ( 1) C 12 - H 14 /225. BD*( 1) C 1 - H 11 2.73 0.88 0.044 15. BD ( 1) C 12 - H 15 /223. BD*( 1) C 1 - O 2 4.14 0.78 0.051 16. CR ( 1) C 1 /223. BD*( 1) C 1 - O 2 0.65 10.43 0.074 16. CR ( 1) C 1 /224. BD*( 1) C 1 - O 5 0.63 10.44 0.073 16. CR ( 1) C 1 /229. BD*( 1) C 4 - O 5 0.86 10.44 0.086 17. CR ( 1) O 2 / 29. RY*( 1) C 1 1.25 19.83 0.141 17. CR ( 1) O 2 / 30. RY*( 2) C 1 0.90 20.24 0.120 17. CR ( 1) O 2 /227. BD*( 1) O 2 - O 3 0.54 19.07 0.091 18. CR ( 1) O 3 / 95. RY*( 1) C 4 1.55 19.82 0.157 18. CR ( 1) O 3 /227. BD*( 1) O 2 - O 3 0.57 19.07 0.094 19. CR ( 1) C 4 /224. BD*( 1) C 1 - O 5 0.86 10.44 0.086 19. CR ( 1) C 4 /228. BD*( 1) O 3 - C 4 0.74 10.42 0.079 19. CR ( 1) C 4 /229. BD*( 1) C 4 - O 5 0.60 10.44 0.072 20. CR ( 1) O 5 / 29. RY*( 1) C 1 1.39 19.76 0.148 20. CR ( 1) O 5 / 95. RY*( 1) C 4 1.29 19.75 0.143 21. CR ( 1) C 6 / 96. RY*( 2) C 4 0.77 11.02 0.082 21. CR ( 1) C 6 /161. RY*( 1) H 7 0.56 11.13 0.071 21. CR ( 1) C 6 /166. RY*( 1) H 8 0.65 11.20 0.076 22. CR ( 1) C 12 / 31. RY*( 3) C 1 1.16 11.09 0.101 22. CR ( 1) C 12 /208. RY*( 1) H 13 0.51 11.04 0.067 22. CR ( 1) C 12 /213. RY*( 1) H 14 0.63 11.19 0.075 22. CR ( 1) C 12 /218. RY*( 1) H 15 0.53 11.09 0.068 23. LP ( 1) O 2 / 29. RY*( 1) C 1 2.30 1.53 0.053 23. LP ( 1) O 2 / 30. RY*( 2) C 1 1.91 1.95 0.055 23. LP ( 1) O 2 /228. BD*( 1) O 3 - C 4 1.68 0.96 0.036 24. LP ( 2) O 2 / 29. RY*( 1) C 1 0.58 1.16 0.023 24. LP ( 2) O 2 / 74. RY*( 2) O 3 0.65 1.91 0.032 24. LP ( 2) O 2 /224. BD*( 1) C 1 - O 5 7.32 0.61 0.060 24. LP ( 2) O 2 /225. BD*( 1) C 1 - H 11 6.25 0.71 0.060 24. LP ( 2) O 2 /228. BD*( 1) O 3 - C 4 1.00 0.59 0.022 24. LP ( 2) O 2 /231. BD*( 1) C 4 - H 10 0.61 0.71 0.019 25. LP ( 1) O 3 / 95. RY*( 1) C 4 3.69 1.53 0.067 25. LP ( 1) O 3 / 96. RY*( 2) C 4 1.04 1.71 0.038 25. LP ( 1) O 3 /223. BD*( 1) C 1 - O 2 1.68 0.98 0.037 25. LP ( 1) O 3 /230. BD*( 1) C 4 - C 6 0.66 1.09 0.024 25. LP ( 1) O 3 /231. BD*( 1) C 4 - H 10 1.12 1.09 0.031 26. LP ( 2) O 3 /223. BD*( 1) C 1 - O 2 0.54 0.60 0.016 26. LP ( 2) O 3 /226. BD*( 1) C 1 - C 12 0.95 0.71 0.023 26. LP ( 2) O 3 /229. BD*( 1) C 4 - O 5 4.47 0.60 0.046 26. LP ( 2) O 3 /230. BD*( 1) C 4 - C 6 5.56 0.71 0.056 26. LP ( 2) O 3 /231. BD*( 1) C 4 - H 10 1.37 0.70 0.028 26. LP ( 2) O 3 /232. BD*( 1) C 6 - H 7 0.82 0.73 0.022 27. LP ( 1) O 5 / 29. RY*( 1) C 1 1.79 1.41 0.045 27. LP ( 1) O 5 / 30. RY*( 2) C 1 0.72 1.82 0.033 27. LP ( 1) O 5 / 33. RY*( 5) C 1 0.71 2.00 0.034 27. LP ( 1) O 5 / 95. RY*( 1) C 4 2.00 1.39 0.047 27. LP ( 1) O 5 / 98. RY*( 4) C 4 1.02 1.96 0.040 27. LP ( 1) O 5 /223. BD*( 1) C 1 - O 2 1.34 0.85 0.030 27. LP ( 1) O 5 /226. BD*( 1) C 1 - C 12 0.67 0.96 0.023 27. LP ( 1) O 5 /228. BD*( 1) O 3 - C 4 2.79 0.83 0.043 28. LP ( 2) O 5 / 29. RY*( 1) C 1 0.57 1.14 0.023 28. LP ( 2) O 5 / 99. RY*( 5) C 4 0.75 1.97 0.035 28. LP ( 2) O 5 /117. RY*( 1) O 5 0.63 1.34 0.026 28. LP ( 2) O 5 /223. BD*( 1) C 1 - O 2 3.82 0.59 0.043 28. LP ( 2) O 5 /225. BD*( 1) C 1 - H 11 7.08 0.69 0.063 28. LP ( 2) O 5 /226. BD*( 1) C 1 - C 12 1.61 0.70 0.030 28. LP ( 2) O 5 /230. BD*( 1) C 4 - C 6 4.43 0.70 0.050 28. LP ( 2) O 5 /231. BD*( 1) C 4 - H 10 6.29 0.69 0.060 28. LP ( 2) O 5 /234. BD*( 1) C 6 - H 9 0.59 0.71 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8O3) 1. BD ( 1) C 1 - O 2 1.99306 -0.85434 237(v),224(g) 2. BD ( 1) C 1 - O 5 1.98364 -0.82809 228(v),95(v),235(v),230(v) 223(g) 3. BD ( 1) C 1 - H 11 1.98323 -0.53438 236(v),117(v),229(v) 4. BD ( 1) C 1 - C 12 1.97953 -0.65922 227(v),229(v),52(v),119(v) 5. BD ( 1) O 2 - O 3 1.98056 -0.72928 229(v),226(v),224(v),231(v) 97(v),95(v),29(v) 6. BD ( 1) O 3 - C 4 1.99167 -0.83567 232(v),229(g),51(v),226(r) 7. BD ( 1) C 4 - O 5 1.98387 -0.82594 223(v),226(v),29(v),234(v) 228(g) 8. BD ( 1) C 4 - C 6 1.99175 -0.65222 224(v),73(v),117(v) 9. BD ( 1) C 4 - H 10 1.97233 -0.53703 227(v),233(v),224(v),117(v) 10. BD ( 1) C 6 - H 7 1.98059 -0.51037 228(v),229(v) 11. BD ( 1) C 6 - H 8 1.98540 -0.50906 231(v),228(v),96(v) 12. BD ( 1) C 6 - H 9 1.98231 -0.51032 229(v),97(v) 13. BD ( 1) C 12 - H 13 1.98175 -0.51822 224(v),223(v) 14. BD ( 1) C 12 - H 14 1.98614 -0.51654 225(v),223(v),224(v) 15. BD ( 1) C 12 - H 15 1.97960 -0.51691 223(v) 16. CR ( 1) C 1 1.99929 -10.17103 229(v),223(g),224(g) 17. CR ( 1) O 2 1.99977 -19.01086 29(v),30(v),227(g) 18. CR ( 1) O 3 1.99979 -19.01374 95(v),227(g) 19. CR ( 1) C 4 1.99927 -10.17278 224(v),228(g),229(g) 20. CR ( 1) O 5 1.99975 -18.94032 29(v),95(v) 21. CR ( 1) C 6 1.99930 -10.02799 96(v),166(v),161(v) 22. CR ( 1) C 12 1.99927 -10.03738 31(v),213(v),218(v),208(v) 23. LP ( 1) O 2 1.98505 -0.71710 29(v),30(v),228(v) 24. LP ( 2) O 2 1.93979 -0.34185 224(v),225(v),228(v),74(v) 231(r),29(v) 25. LP ( 1) O 3 1.98180 -0.72006 95(v),223(v),231(v),96(v) 230(v) 26. LP ( 2) O 3 1.94911 -0.33587 230(v),229(v),231(v),226(r) 232(r),223(v) 27. LP ( 1) O 5 1.96277 -0.58973 228(v),95(v),29(v),223(v) 98(v),30(v),33(v),226(v) 28. LP ( 2) O 5 1.92425 -0.32425 225(v),231(v),230(v),223(v) 226(v),99(v),117(g),234(r) 29(v) 29. RY*( 1) C 1 0.00836 0.81534 30. RY*( 2) C 1 0.00503 1.23375 31. RY*( 3) C 1 0.00314 1.05239 32. RY*( 4) C 1 0.00225 1.27139 33. RY*( 5) C 1 0.00179 1.41010 34. RY*( 6) C 1 0.00105 1.33821 35. RY*( 7) C 1 0.00096 1.98145 36. RY*( 8) C 1 0.00065 1.63990 37. RY*( 9) C 1 0.00034 2.66580 38. RY*( 10) C 1 0.00018 2.19061 39. RY*( 11) C 1 0.00013 2.43312 40. RY*( 12) C 1 0.00009 2.41261 41. RY*( 13) C 1 0.00007 3.29497 42. RY*( 14) C 1 0.00003 2.23397 43. RY*( 15) C 1 0.00003 1.04543 44. RY*( 16) C 1 0.00001 3.34134 45. RY*( 17) C 1 0.00000 2.28901 46. RY*( 18) C 1 0.00001 2.94730 47. RY*( 19) C 1 0.00001 2.98010 48. RY*( 20) C 1 0.00000 18.93482 49. RY*( 21) C 1 0.00000 1.57155 50. RY*( 22) C 1 0.00000 3.20765 51. RY*( 1) O 2 0.00330 0.93561 52. RY*( 2) O 2 0.00190 1.30448 53. RY*( 3) O 2 0.00083 1.01203 54. RY*( 4) O 2 0.00056 1.71889 55. RY*( 5) O 2 0.00034 1.52463 56. RY*( 6) O 2 0.00019 1.35265 57. RY*( 7) O 2 0.00015 1.26050 58. RY*( 8) O 2 0.00013 1.10998 59. RY*( 9) O 2 0.00006 2.41407 60. RY*( 10) O 2 0.00003 2.26538 61. RY*( 11) O 2 0.00003 2.41878 62. RY*( 12) O 2 0.00000 4.89045 63. RY*( 13) O 2 0.00000 4.85348 64. RY*( 14) O 2 0.00000 6.59720 65. RY*( 15) O 2 0.00000 49.35760 66. RY*( 16) O 2 0.00000 6.97637 67. RY*( 17) O 2 0.00001 2.00036 68. RY*( 18) O 2 0.00000 6.94496 69. RY*( 19) O 2 0.00000 4.41124 70. RY*( 20) O 2 0.00000 6.27093 71. RY*( 21) O 2 0.00001 1.95765 72. RY*( 22) O 2 0.00000 6.80944 73. RY*( 1) O 3 0.00243 0.90182 74. RY*( 2) O 3 0.00118 1.56395 75. RY*( 3) O 3 0.00073 1.60993 76. RY*( 4) O 3 0.00055 1.18926 77. RY*( 5) O 3 0.00026 1.45148 78. RY*( 6) O 3 0.00014 1.78234 79. RY*( 7) O 3 0.00012 1.48634 80. RY*( 8) O 3 0.00006 2.17785 81. RY*( 9) O 3 0.00003 1.83879 82. RY*( 10) O 3 0.00002 2.69821 83. RY*( 11) O 3 0.00001 2.00334 84. RY*( 12) O 3 0.00000 4.77928 85. RY*( 13) O 3 0.00000 4.66640 86. RY*( 14) O 3 0.00000 6.80377 87. RY*( 15) O 3 0.00001 1.70273 88. RY*( 16) O 3 0.00000 6.45640 89. RY*( 17) O 3 0.00000 49.49696 90. RY*( 18) O 3 0.00000 6.45054 91. RY*( 19) O 3 0.00000 4.74625 92. RY*( 20) O 3 0.00000 6.87511 93. RY*( 21) O 3 0.00000 1.61718 94. RY*( 22) O 3 0.00000 6.78747 95. RY*( 1) C 4 0.00729 0.80500 96. RY*( 2) C 4 0.00500 0.99181 97. RY*( 3) C 4 0.00273 1.03879 98. RY*( 4) C 4 0.00235 1.36705 99. RY*( 5) C 4 0.00153 1.64452 100. RY*( 6) C 4 0.00117 1.54982 101. RY*( 7) C 4 0.00086 1.48913 102. RY*( 8) C 4 0.00049 1.72722 103. RY*( 9) C 4 0.00040 2.12479 104. RY*( 10) C 4 0.00028 2.33971 105. RY*( 11) C 4 0.00020 1.80820 106. RY*( 12) C 4 0.00012 2.92359 107. RY*( 13) C 4 0.00005 3.95564 108. RY*( 14) C 4 0.00003 2.01368 109. RY*( 15) C 4 0.00001 2.24603 110. RY*( 16) C 4 0.00000 2.44441 111. RY*( 17) C 4 0.00000 1.00339 112. RY*( 18) C 4 0.00001 2.69906 113. RY*( 19) C 4 0.00000 2.10524 114. RY*( 20) C 4 0.00001 2.40235 115. RY*( 21) C 4 0.00000 20.26337 116. RY*( 22) C 4 0.00000 3.17299 117. RY*( 1) O 5 0.00791 1.01780 118. RY*( 2) O 5 0.00250 0.57315 119. RY*( 3) O 5 0.00223 0.74701 120. RY*( 4) O 5 0.00110 0.64749 121. RY*( 5) O 5 0.00055 1.29461 122. RY*( 6) O 5 0.00048 1.33890 123. RY*( 7) O 5 0.00025 1.54071 124. RY*( 8) O 5 0.00018 2.55550 125. RY*( 9) O 5 0.00015 2.24408 126. RY*( 10) O 5 0.00006 3.29903 127. RY*( 11) O 5 0.00006 2.35672 128. RY*( 12) O 5 0.00002 4.96653 129. RY*( 13) O 5 0.00003 3.53483 130. RY*( 14) O 5 0.00000 4.48914 131. RY*( 15) O 5 0.00000 3.98294 132. RY*( 16) O 5 0.00001 6.49729 133. RY*( 17) O 5 0.00000 2.07705 134. RY*( 18) O 5 0.00000 6.60188 135. RY*( 19) O 5 0.00000 4.69820 136. RY*( 20) O 5 0.00000 5.92188 137. RY*( 21) O 5 0.00000 49.55968 138. RY*( 22) O 5 0.00000 6.71806 139. RY*( 1) C 6 0.00305 0.95162 140. RY*( 2) C 6 0.00223 0.60125 141. RY*( 3) C 6 0.00063 0.70321 142. RY*( 4) C 6 0.00038 1.39030 143. RY*( 5) C 6 0.00023 1.52316 144. RY*( 6) C 6 0.00018 1.49246 145. RY*( 7) C 6 0.00014 1.27114 146. RY*( 8) C 6 0.00007 0.96485 147. RY*( 9) C 6 0.00004 0.54633 148. RY*( 10) C 6 0.00003 1.82377 149. RY*( 11) C 6 0.00000 2.36532 150. RY*( 12) C 6 0.00001 2.78507 151. RY*( 13) C 6 0.00001 1.27483 152. RY*( 14) C 6 0.00000 2.77653 153. RY*( 15) C 6 0.00000 1.99753 154. RY*( 16) C 6 0.00000 3.17845 155. RY*( 17) C 6 0.00001 1.65010 156. RY*( 18) C 6 0.00000 3.03992 157. RY*( 19) C 6 0.00001 0.98403 158. RY*( 20) C 6 0.00000 2.97009 159. RY*( 21) C 6 0.00000 22.94771 160. RY*( 22) C 6 0.00000 3.08528 161. RY*( 1) H 7 0.00080 1.09893 162. RY*( 2) H 7 0.00018 1.84172 163. RY*( 3) H 7 0.00011 2.04700 164. RY*( 4) H 7 0.00008 1.99306 165. RY*( 5) H 7 0.00002 2.61999 166. RY*( 1) H 8 0.00195 1.17543 167. RY*( 2) H 8 0.00018 1.78783 168. RY*( 3) H 8 0.00013 2.09828 169. RY*( 4) H 8 0.00012 2.05573 170. RY*( 5) H 8 0.00005 2.51000 171. RY*( 1) H 9 0.00114 0.93944 172. RY*( 2) H 9 0.00014 1.98559 173. RY*( 3) H 9 0.00010 2.00120 174. RY*( 4) H 9 0.00008 2.09244 175. RY*( 5) H 9 0.00002 2.60624 176. RY*( 1) H 10 0.00110 0.87168 177. RY*( 2) H 10 0.00024 1.92822 178. RY*( 3) H 10 0.00014 2.24446 179. RY*( 4) H 10 0.00005 2.34840 180. RY*( 5) H 10 0.00004 2.86579 181. RY*( 1) H 11 0.00145 0.98680 182. RY*( 2) H 11 0.00023 1.90348 183. RY*( 3) H 11 0.00012 2.50774 184. RY*( 4) H 11 0.00007 2.69540 185. RY*( 5) H 11 0.00004 2.23776 186. RY*( 1) C 12 0.00256 0.73129 187. RY*( 2) C 12 0.00202 0.79209 188. RY*( 3) C 12 0.00053 1.07165 189. RY*( 4) C 12 0.00031 0.90470 190. RY*( 5) C 12 0.00019 1.59868 191. RY*( 6) C 12 0.00016 0.91859 192. RY*( 7) C 12 0.00009 1.13926 193. RY*( 8) C 12 0.00009 1.07225 194. RY*( 9) C 12 0.00005 1.19483 195. RY*( 10) C 12 0.00002 1.92039 196. RY*( 11) C 12 0.00001 1.36592 197. RY*( 12) C 12 0.00001 2.81408 198. RY*( 13) C 12 0.00000 23.06996 199. RY*( 14) C 12 0.00000 2.64123 200. RY*( 15) C 12 0.00001 2.71599 201. RY*( 16) C 12 0.00000 2.84173 202. RY*( 17) C 12 0.00001 1.01709 203. RY*( 18) C 12 0.00000 3.12893 204. RY*( 19) C 12 0.00000 2.55802 205. RY*( 20) C 12 0.00000 2.97481 206. RY*( 21) C 12 0.00001 0.64094 207. RY*( 22) C 12 0.00000 3.16946 208. RY*( 1) H 13 0.00070 0.99947 209. RY*( 2) H 13 0.00015 1.90032 210. RY*( 3) H 13 0.00010 2.14803 211. RY*( 4) H 13 0.00008 2.03173 212. RY*( 5) H 13 0.00003 2.52831 213. RY*( 1) H 14 0.00198 1.15481 214. RY*( 2) H 14 0.00016 1.92071 215. RY*( 3) H 14 0.00012 2.06650 216. RY*( 4) H 14 0.00010 2.07953 217. RY*( 5) H 14 0.00004 2.39704 218. RY*( 1) H 15 0.00060 1.05496 219. RY*( 2) H 15 0.00019 1.91731 220. RY*( 3) H 15 0.00011 2.04884 221. RY*( 4) H 15 0.00009 1.99489 222. RY*( 5) H 15 0.00002 2.55932 223. BD*( 1) C 1 - O 2 0.04887 0.26361 224. BD*( 1) C 1 - O 5 0.05696 0.26867 225. BD*( 1) C 1 - H 11 0.04609 0.36808 226. BD*( 1) C 1 - C 12 0.01659 0.37368 227. BD*( 1) O 2 - O 3 0.03796 0.05989 228. BD*( 1) O 3 - C 4 0.05019 0.24432 229. BD*( 1) C 4 - O 5 0.04807 0.26649 230. BD*( 1) C 4 - C 6 0.02979 0.37256 231. BD*( 1) C 4 - H 10 0.03429 0.36803 232. BD*( 1) C 6 - H 7 0.00544 0.39026 233. BD*( 1) C 6 - H 8 0.00699 0.39640 234. BD*( 1) C 6 - H 9 0.00629 0.39015 235. BD*( 1) C 12 - H 13 0.00468 0.38385 236. BD*( 1) C 12 - H 14 0.00756 0.38872 237. BD*( 1) C 12 - H 15 0.00406 0.38458 ------------------------------- Total Lewis 55.49467 ( 99.0976%) Valence non-Lewis 0.40383 ( 0.7211%) Rydberg non-Lewis 0.10151 ( 0.1813%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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 cis ozonide from trans-2-butene C1\\0,1\C\O,1,1.416548433\O,2,1.456138255 ,1,99.85341371\C,3,1.434342233,2,101.7258966,1,46.72111297,0\O,4,1.423 656032,3,104.9179863,2,-32.48544865,0\C,4,1.511718231,3,113.3762076,2, 88.86718672,0\H,6,1.091811565,4,109.7266706,3,-175.9270949,0\H,6,1.090 154807,4,110.0557819,3,-56.02319965,0\H,6,1.091708644,4,109.9734146,3, 64.45908807,0\H,4,1.094528053,3,104.4964737,2,-148.3587186,0\H,1,1.096 956393,2,109.1396024,3,73.03134942,0\C,1,1.506882161,2,109.6794748,3,- 163.0706064,0\H,12,1.090970466,1,110.066456,2,-63.98386443,0\H,12,1.08 9888907,1,110.2575271,2,57.06956839,0\H,12,1.090623226,1,109.1617535,2 ,176.9292289,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.9418332\RMS D=6.057e-09\Dipole=-0.0243046,0.2717196,-0.4933003\Quadrupole=2.940949 2,-0.1716234,-2.7693258,1.4349039,1.7589076,2.7225934\PG=C01 [X(C4H8O3 )]\\@ The archive entry for this job was punched. MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 4 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.8 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:57:12 2025.