Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385313/Gau-501413.inp" -scrdir="/scratch/webmo-1704971/385313/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 501414. 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 30-May-2026 ****************************************** %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; ------------ C7H13O2N TS1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 5 B6 4 A5 3 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 4 A14 5 D13 0 C 2 B16 3 A15 4 D14 0 H 17 B17 2 A16 3 D15 0 H 17 B18 2 A17 3 D16 0 H 17 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.46179 B2 1.43243 B3 1.33249 B4 1.47934 B5 1.20918 B6 1.35295 B7 1.44674 B8 1.51299 B9 1.09233 B10 1.09161 B11 1.09161 B12 1.09135 B13 1.09135 B14 1.08336 B15 1.08759 B16 1.46179 B17 1.10242 B18 1.09067 B19 1.09198 B20 1.09198 B21 1.09067 B22 1.10242 A1 113.42756 A2 125.39069 A3 120.87009 A4 126.03084 A5 110.51332 A6 116.00336 A7 107.72232 A8 109.62872 A9 111.06638 A10 111.06638 A11 108.54731 A12 108.54731 A13 122.26167 A14 118.72623 A15 113.42756 A16 113.42284 A17 109.71842 A18 108.88509 A19 108.88509 A20 109.71842 A21 113.42284 D1 -65.00025 D2 180. D3 0. D4 180. D5 -180. D6 180. D7 -180. D8 -60.39665 D9 60.39665 D10 -58.39763 D11 58.39763 D12 0. D13 0. D14 65.00025 D15 -69.16365 D16 52.04804 D17 170.29326 D18 -170.29326 D19 -52.04804 D20 69.16365 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.461789 3 6 0 1.314345 0.000000 2.031307 4 6 0 2.204963 -0.984503 1.916900 5 6 0 3.538535 -0.878830 2.548453 6 8 0 3.945200 0.055468 3.199471 7 8 0 4.269823 -1.989830 2.300720 8 6 0 5.601221 -2.012015 2.866354 9 6 0 6.244813 -3.325053 2.477948 10 1 0 7.255041 -3.374722 2.890447 11 1 0 5.674820 -4.171336 2.865927 12 1 0 6.313113 -3.422730 1.392863 13 1 0 6.155557 -1.153601 2.483114 14 1 0 5.520476 -1.898440 3.948766 15 1 0 1.995361 -1.892619 1.364576 16 1 0 1.585567 0.886817 2.599507 17 6 0 -0.876069 -1.027475 2.021809 18 1 0 -0.584382 -2.052802 1.740814 19 1 0 -0.875732 -0.958044 3.110266 20 1 0 -1.894890 -0.853754 1.669314 21 1 0 -1.018410 0.174203 -0.353443 22 1 0 0.631430 0.809592 -0.367990 23 1 0 0.359819 -0.945422 -0.438228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.461789 0.000000 3 C 2.419444 1.432429 0.000000 4 C 3.083117 2.457282 1.332492 0.000000 5 C 4.448391 3.804525 2.446795 1.479339 0.000000 6 O 5.079793 4.311290 2.879077 2.398949 1.209179 7 O 5.242531 4.784833 3.573075 2.328444 1.352951 8 C 6.605896 6.115119 4.808618 3.673120 2.374835 9 C 7.496258 7.147464 5.963638 4.702482 3.648687 10 H 8.507588 8.128064 6.886127 5.671352 4.489861 11 H 7.603760 7.181589 6.091829 4.805878 3.937651 12 H 7.315090 7.181589 6.091829 4.805878 3.937651 13 H 6.737027 6.345454 4.997226 3.994545 2.632218 14 H 7.047871 6.345454 4.997226 3.994545 2.632218 15 H 3.070104 2.751894 2.119038 1.083360 2.193336 16 H 3.171419 2.143564 1.087592 2.086011 2.633287 17 C 2.431237 1.461789 2.419444 3.083117 4.448391 18 H 2.754257 2.152523 2.811325 2.992108 4.362217 19 H 3.370239 2.098150 2.622677 3.303862 4.450580 20 H 2.665730 2.088677 3.340528 4.109402 5.504146 21 H 1.091983 2.088677 3.340528 4.109402 5.504146 22 H 1.090669 2.098150 2.622677 3.303862 4.450580 23 H 1.102423 2.152523 2.811325 2.992108 4.362217 6 7 8 9 10 6 O 0.000000 7 O 2.257516 0.000000 8 C 2.669804 1.446738 0.000000 9 C 4.151715 2.390567 1.512990 0.000000 10 H 4.776688 3.343236 2.143052 1.092329 0.000000 11 H 4.579160 2.655643 2.160575 1.091612 1.769829 12 H 4.579160 2.655643 2.160575 1.091612 1.769829 13 H 2.619293 2.070879 1.091346 2.173291 2.511606 14 H 2.619293 2.070879 1.091346 2.173291 2.511606 15 H 3.311156 2.461503 3.907917 4.620531 5.673548 16 H 2.572735 3.945834 4.959830 6.281974 7.098472 17 C 5.079793 5.242531 6.605896 7.496258 8.507588 18 H 5.204766 4.886795 6.287303 6.985691 8.032787 19 H 4.927124 5.310055 6.566678 7.530253 8.485170 20 H 6.105302 6.300241 7.678942 8.544938 9.569100 21 H 6.105302 6.300241 7.678942 8.544938 9.569100 22 H 4.927124 5.310055 6.566678 7.530253 8.485170 23 H 5.204766 4.886795 6.287303 6.985691 8.032787 11 12 13 14 15 11 H 0.000000 12 H 1.771369 0.000000 13 H 3.079672 2.522384 0.000000 14 H 2.522384 3.079672 1.762456 0.000000 15 H 4.580941 4.580941 4.370871 4.370871 0.000000 16 H 6.509830 6.509830 5.006163 5.006163 3.068917 17 C 7.315090 7.603760 7.047871 6.737027 3.070104 18 H 6.703109 7.040824 6.840055 6.493702 2.611950 19 H 7.300320 7.791254 7.061911 6.519118 3.487698 20 H 8.350972 8.605078 8.097029 7.827830 4.038088 21 H 8.605078 8.350972 7.827830 8.097029 4.038088 22 H 7.791254 7.300320 6.519118 7.061911 3.487698 23 H 7.040824 6.703109 6.493702 6.840055 2.611950 16 17 18 19 20 16 H 0.000000 17 C 3.171419 0.000000 18 H 3.753317 1.102423 0.000000 19 H 3.118072 1.090669 1.777296 0.000000 20 H 4.001053 1.091983 1.777712 1.768022 0.000000 21 H 4.001053 2.665730 3.087693 3.646865 2.432378 22 H 3.118072 3.370239 3.757466 4.182623 3.646865 23 H 3.753317 2.754257 2.620311 3.757466 3.087693 21 22 23 21 H 0.000000 22 H 1.768022 0.000000 23 H 1.777712 1.777296 0.000000 Stoichiometry C7H13NO2 Framework group CS[SG(C5H3NO2),X(C2H10)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793775 3.189947 1.215619 2 7 0 0.035456 2.900033 0.000000 3 6 0 -0.565231 1.599637 0.000000 4 6 0 0.097303 0.443530 0.000000 5 6 0 -0.626976 -0.846378 -0.000000 6 8 0 -1.827855 -0.987806 -0.000000 7 8 0 0.245803 -1.880174 -0.000000 8 6 0 -0.338577 -3.203637 -0.000000 9 6 0 0.793775 -4.207090 -0.000000 10 1 0 0.386038 -5.220468 -0.000000 11 1 0 1.421179 -4.090716 -0.885684 12 1 0 1.421179 -4.090716 0.885684 13 1 0 -0.974784 -3.302196 0.881228 14 1 0 -0.974784 -3.302196 -0.881228 15 1 0 1.179676 0.397298 0.000000 16 1 0 -1.652626 1.578955 0.000000 17 6 0 0.793775 3.189947 -1.215619 18 1 0 1.715412 2.592466 -1.310155 19 1 0 0.171921 3.000158 -2.091312 20 1 0 1.070313 4.246334 -1.216189 21 1 0 1.070313 4.246334 1.216189 22 1 0 0.171921 3.000158 2.091312 23 1 0 1.715412 2.592466 1.310155 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2647265 0.4937343 0.4720313 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 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 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 **** 21 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 **** 22 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 **** 23 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 242 symmetry adapted cartesian basis functions of A' symmetry. There are 126 symmetry adapted cartesian basis functions of A" symmetry. There are 224 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 526.4105776335 Hartrees. NAtoms= 23 NActive= 23 NUniq= 17 SFac= 1.83D+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= 348 RedAO= T EigKep= 6.32D-06 NBF= 224 124 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 224 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.899106837 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16927 -19.10811 -14.31884 -10.30159 -10.23006 Alpha occ. eigenvalues -- -10.21789 -10.19656 -10.19655 -10.18552 -10.17182 Alpha occ. eigenvalues -- -1.10715 -1.02034 -0.93897 -0.80048 -0.77109 Alpha occ. eigenvalues -- -0.71666 -0.68637 -0.64296 -0.58796 -0.55473 Alpha occ. eigenvalues -- -0.52898 -0.49849 -0.49075 -0.47429 -0.46397 Alpha occ. eigenvalues -- -0.45069 -0.43017 -0.42112 -0.41091 -0.40315 Alpha occ. eigenvalues -- -0.40134 -0.37881 -0.37416 -0.37078 -0.35987 Alpha occ. eigenvalues -- -0.30910 -0.28432 -0.28361 -0.22971 Alpha virt. eigenvalues -- -0.05562 -0.00065 0.00854 0.02391 0.02660 Alpha virt. eigenvalues -- 0.03033 0.03638 0.04068 0.05019 0.05526 Alpha virt. eigenvalues -- 0.05925 0.06310 0.06596 0.06758 0.08003 Alpha virt. eigenvalues -- 0.08237 0.08480 0.09000 0.10115 0.11108 Alpha virt. eigenvalues -- 0.11714 0.12428 0.12728 0.13276 0.14317 Alpha virt. eigenvalues -- 0.14825 0.15273 0.15994 0.16444 0.17515 Alpha virt. eigenvalues -- 0.18306 0.18593 0.18767 0.19463 0.20518 Alpha virt. eigenvalues -- 0.20760 0.21246 0.21387 0.22100 0.22380 Alpha virt. eigenvalues -- 0.23228 0.23983 0.24764 0.25177 0.25217 Alpha virt. eigenvalues -- 0.25929 0.26072 0.26346 0.26937 0.27580 Alpha virt. eigenvalues -- 0.29893 0.29909 0.30131 0.30929 0.31713 Alpha virt. eigenvalues -- 0.33418 0.33756 0.35663 0.36857 0.38166 Alpha virt. eigenvalues -- 0.38643 0.39449 0.39982 0.40112 0.43023 Alpha virt. eigenvalues -- 0.44382 0.46504 0.47062 0.47980 0.48636 Alpha virt. eigenvalues -- 0.49120 0.49402 0.52128 0.52677 0.54484 Alpha virt. eigenvalues -- 0.54746 0.55235 0.57287 0.58097 0.58869 Alpha virt. eigenvalues -- 0.59695 0.60517 0.61097 0.61994 0.62259 Alpha virt. eigenvalues -- 0.62490 0.63289 0.64699 0.66082 0.66314 Alpha virt. eigenvalues -- 0.67244 0.68844 0.69656 0.69789 0.70384 Alpha virt. eigenvalues -- 0.71288 0.72437 0.72508 0.74162 0.74253 Alpha virt. eigenvalues -- 0.76302 0.78536 0.79718 0.81326 0.82891 Alpha virt. eigenvalues -- 0.83008 0.85101 0.86123 0.87729 0.89253 Alpha virt. eigenvalues -- 0.89400 0.91726 0.91959 0.93663 0.94374 Alpha virt. eigenvalues -- 0.98264 1.00477 1.01585 1.03936 1.04716 Alpha virt. eigenvalues -- 1.07743 1.07786 1.09099 1.11538 1.11879 Alpha virt. eigenvalues -- 1.12775 1.14039 1.16537 1.16856 1.16927 Alpha virt. eigenvalues -- 1.18593 1.18985 1.21401 1.21858 1.21998 Alpha virt. eigenvalues -- 1.26431 1.26564 1.29142 1.29304 1.32000 Alpha virt. eigenvalues -- 1.32299 1.37135 1.37599 1.39448 1.42962 Alpha virt. eigenvalues -- 1.44658 1.44955 1.46114 1.49832 1.51011 Alpha virt. eigenvalues -- 1.54750 1.55287 1.56989 1.58424 1.59299 Alpha virt. eigenvalues -- 1.64855 1.67707 1.70301 1.72000 1.72759 Alpha virt. eigenvalues -- 1.74922 1.74941 1.76443 1.79165 1.82059 Alpha virt. eigenvalues -- 1.83509 1.83753 1.87055 1.87318 1.89791 Alpha virt. eigenvalues -- 1.90093 1.90576 1.94570 1.96390 1.97651 Alpha virt. eigenvalues -- 2.01104 2.05020 2.11816 2.13382 2.17297 Alpha virt. eigenvalues -- 2.18476 2.18926 2.21838 2.22911 2.22925 Alpha virt. eigenvalues -- 2.23868 2.27447 2.28828 2.29518 2.31102 Alpha virt. eigenvalues -- 2.34313 2.34751 2.35234 2.37412 2.38008 Alpha virt. eigenvalues -- 2.39148 2.40242 2.41398 2.46035 2.47481 Alpha virt. eigenvalues -- 2.48973 2.49000 2.55439 2.65361 2.65732 Alpha virt. eigenvalues -- 2.66035 2.66866 2.68537 2.69304 2.72002 Alpha virt. eigenvalues -- 2.74511 2.74754 2.78378 2.79674 2.80298 Alpha virt. eigenvalues -- 2.85286 2.87613 2.88460 2.89623 2.89901 Alpha virt. eigenvalues -- 2.97719 2.98007 3.13523 3.13646 3.17202 Alpha virt. eigenvalues -- 3.17894 3.18754 3.20688 3.22109 3.23674 Alpha virt. eigenvalues -- 3.26696 3.27567 3.31745 3.33254 3.33921 Alpha virt. eigenvalues -- 3.35205 3.37307 3.37595 3.38339 3.40221 Alpha virt. eigenvalues -- 3.40336 3.42190 3.43482 3.47800 3.49059 Alpha virt. eigenvalues -- 3.50644 3.52772 3.53087 3.54803 3.59005 Alpha virt. eigenvalues -- 3.59231 3.61268 3.65288 3.65651 3.66340 Alpha virt. eigenvalues -- 3.69805 3.72068 3.75200 3.75240 3.80529 Alpha virt. eigenvalues -- 3.86188 3.93073 3.98715 4.00490 4.08769 Alpha virt. eigenvalues -- 4.17443 4.20209 4.21318 4.22534 4.22811 Alpha virt. eigenvalues -- 4.24414 4.25128 4.28113 4.41682 4.50042 Alpha virt. eigenvalues -- 4.78317 4.96500 5.00563 5.07286 5.08449 Alpha virt. eigenvalues -- 5.20577 5.25452 5.28924 5.30880 5.41589 Alpha virt. eigenvalues -- 5.42939 5.57970 5.83363 6.11473 6.77815 Alpha virt. eigenvalues -- 6.90130 6.94561 7.00564 7.05194 7.12148 Alpha virt. eigenvalues -- 7.23230 7.27530 7.45521 7.51444 23.80660 Alpha virt. eigenvalues -- 23.92214 23.96360 24.01199 24.04806 24.12021 Alpha virt. eigenvalues -- 24.26375 35.54258 50.00632 50.04013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16927 -19.10811 -14.31884 -10.30159 -10.23006 1 1 C 1S -0.00000 0.00000 0.00001 0.00000 0.00000 2 2S 0.00001 -0.00001 -0.00003 0.00000 0.00000 3 2PX 0.00000 0.00001 -0.00011 -0.00002 -0.00000 4 2PY 0.00001 0.00001 0.00004 -0.00000 -0.00001 5 2PZ 0.00000 0.00000 -0.00013 -0.00001 -0.00000 6 3S -0.00009 0.00015 0.00017 0.00019 0.00004 7 3PX 0.00002 -0.00005 0.00005 0.00012 0.00001 8 3PY -0.00002 -0.00006 -0.00038 -0.00008 0.00001 9 3PZ -0.00002 -0.00003 -0.00012 0.00010 0.00000 10 4S 0.00108 -0.00080 0.00620 -0.00190 -0.00054 11 4PX -0.00017 0.00033 -0.00099 0.00005 -0.00011 12 4PY 0.00011 0.00042 -0.00144 0.00023 -0.00011 13 4PZ -0.00060 0.00044 -0.00269 0.00072 0.00004 14 5S 0.00148 0.00026 0.00412 0.00102 0.00015 15 5PX -0.00008 -0.00019 -0.00055 -0.00023 0.00016 16 5PY -0.00031 0.00014 -0.00088 -0.00045 -0.00018 17 5PZ -0.00036 -0.00003 -0.00035 -0.00003 -0.00001 18 6D 0 -0.00001 -0.00000 -0.00008 -0.00002 -0.00000 19 6D+1 -0.00001 0.00001 -0.00008 -0.00002 -0.00000 20 6D-1 0.00001 0.00001 -0.00010 0.00001 -0.00000 21 6D+2 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 22 6D-2 -0.00002 0.00001 -0.00001 0.00000 0.00001 23 7D 0 0.00006 0.00002 0.00015 0.00009 0.00003 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0.44194 91 4S 0.42245 92 4PX 0.23839 93 4PY 0.19558 94 4PZ 0.35660 95 5S -0.43662 96 5PX 0.01930 97 5PY 0.07681 98 5PZ 0.01648 99 6D 0 0.00167 100 6D+1 0.00073 101 6D-1 0.00136 102 6D+2 0.00510 103 6D-2 0.00526 104 7D 0 0.00258 105 7D+1 0.00402 106 7D-1 0.01481 107 7D+2 0.01545 108 7D-2 0.01199 109 5 C 1S 1.10369 110 2S 0.88460 111 2PX 0.24510 112 2PY 0.21762 113 2PZ 0.15677 114 3S 0.79076 115 3PX 0.46367 116 3PY 0.49250 117 3PZ 0.37922 118 4S 0.10933 119 4PX -0.10154 120 4PY 0.01235 121 4PZ 0.21912 122 5S 0.07874 123 5PX 0.08667 124 5PY 0.12955 125 5PZ 0.03485 126 6D 0 0.00347 127 6D+1 0.00854 128 6D-1 0.00300 129 6D+2 0.01220 130 6D-2 0.02061 131 7D 0 0.00237 132 7D+1 0.05635 133 7D-1 0.02885 134 7D+2 0.06647 135 7D-2 0.11897 136 6 O 1S 1.08392 137 2S 0.90899 138 2PX 0.30738 139 2PY 0.37748 140 2PZ 0.28831 141 3S 1.00941 142 3PX 0.64407 143 3PY 0.75909 144 3PZ 0.60831 145 4S 0.91449 146 4PX 0.33580 147 4PY 0.60164 148 4PZ 0.50276 149 5S 0.05618 150 5PX -0.00265 151 5PY 0.02592 152 5PZ 0.01523 153 6D 0 0.00051 154 6D+1 0.00073 155 6D-1 0.00001 156 6D+2 0.00156 157 6D-2 0.00063 158 7D 0 0.00181 159 7D+1 0.01264 160 7D-1 0.00022 161 7D+2 0.00587 162 7D-2 0.00792 163 7 O 1S 1.08393 164 2S 0.90891 165 2PX 0.34120 166 2PY 0.26881 167 2PZ 0.36306 168 3S 0.99852 169 3PX 0.71255 170 3PY 0.60468 171 3PZ 0.74319 172 4S 0.90173 173 4PX 0.51075 174 4PY 0.35702 175 4PZ 0.59520 176 5S 0.02672 177 5PX 0.02319 178 5PY -0.05861 179 5PZ 0.01185 180 6D 0 0.00035 181 6D+1 0.00022 182 6D-1 0.00018 183 6D+2 0.00032 184 6D-2 0.00120 185 7D 0 0.00404 186 7D+1 0.00467 187 7D-1 0.00580 188 7D+2 0.00723 189 7D-2 0.01491 190 8 C 1S 1.10339 191 2S 0.88524 192 2PX 0.22347 193 2PY 0.16833 194 2PZ 0.24053 195 3S 0.76121 196 3PX 0.50846 197 3PY 0.40118 198 3PZ 0.52295 199 4S 0.36860 200 4PX 0.23628 201 4PY 0.12836 202 4PZ 0.29230 203 5S -0.09160 204 5PX -0.04241 205 5PY -0.01335 206 5PZ 0.00835 207 6D 0 0.00369 208 6D+1 0.00504 209 6D-1 0.00208 210 6D+2 0.00446 211 6D-2 0.00542 212 7D 0 0.00886 213 7D+1 0.02646 214 7D-1 0.02341 215 7D+2 0.03324 216 7D-2 0.02293 217 9 C 1S 1.10312 218 2S 0.88549 219 2PX 0.21733 220 2PY 0.21913 221 2PZ 0.22587 222 3S 0.74502 223 3PX 0.49296 224 3PY 0.49283 225 3PZ 0.49539 226 4S 0.45003 227 4PX 0.27582 228 4PY 0.29265 229 4PZ 0.31797 230 5S 0.20252 231 5PX -0.00132 232 5PY 0.00904 233 5PZ 0.01677 234 6D 0 0.00266 235 6D+1 0.00411 236 6D-1 0.00036 237 6D+2 0.00185 238 6D-2 0.00328 239 7D 0 0.00342 240 7D+1 0.01544 241 7D-1 0.00331 242 7D+2 0.00449 243 7D-2 0.00913 244 10 H 1S 0.27868 245 2S 0.49366 246 3S 0.07540 247 4PX 0.00567 248 4PY 0.01399 249 4PZ 0.00505 250 11 H 1S 0.27943 251 2S 0.49598 252 3S 0.07608 253 4PX 0.00840 254 4PY 0.00468 255 4PZ 0.01144 256 12 H 1S 0.27943 257 2S 0.49598 258 3S 0.07608 259 4PX 0.00840 260 4PY 0.00468 261 4PZ 0.01144 262 13 H 1S 0.28254 263 2S 0.49387 264 3S 0.07098 265 4PX 0.00917 266 4PY 0.00303 267 4PZ 0.01166 268 14 H 1S 0.28254 269 2S 0.49387 270 3S 0.07098 271 4PX 0.00917 272 4PY 0.00303 273 4PZ 0.01166 274 15 H 1S 0.27870 275 2S 0.51585 276 3S 0.07727 277 4PX 0.01789 278 4PY 0.00379 279 4PZ 0.00610 280 16 H 1S 0.27869 281 2S 0.50304 282 3S 0.06785 283 4PX 0.01829 284 4PY 0.00330 285 4PZ 0.00503 286 17 C 1S 1.10326 287 2S 0.88531 288 2PX 0.21678 289 2PY 0.22845 290 2PZ 0.20375 291 3S 0.75409 292 3PX 0.48556 293 3PY 0.49867 294 3PZ 0.46383 295 4S 0.43034 296 4PX 0.28395 297 4PY 0.30094 298 4PZ 0.22362 299 5S 0.06443 300 5PX 0.00896 301 5PY 0.01586 302 5PZ 0.00012 303 6D 0 0.00415 304 6D+1 0.00493 305 6D-1 0.00155 306 6D+2 0.00300 307 6D-2 0.00300 308 7D 0 0.01707 309 7D+1 0.01748 310 7D-1 0.01253 311 7D+2 0.01196 312 7D-2 0.01236 313 18 H 1S 0.27984 314 2S 0.49821 315 3S 0.09276 316 4PX 0.01207 317 4PY 0.00733 318 4PZ 0.00393 319 19 H 1S 0.28115 320 2S 0.49484 321 3S 0.07329 322 4PX 0.00740 323 4PY 0.00518 324 4PZ 0.01130 325 20 H 1S 0.28136 326 2S 0.49697 327 3S 0.08456 328 4PX 0.00521 329 4PY 0.01482 330 4PZ 0.00356 331 21 H 1S 0.28136 332 2S 0.49697 333 3S 0.08456 334 4PX 0.00521 335 4PY 0.01482 336 4PZ 0.00356 337 22 H 1S 0.28115 338 2S 0.49484 339 3S 0.07329 340 4PX 0.00740 341 4PY 0.00518 342 4PZ 0.01130 343 23 H 1S 0.27984 344 2S 0.49821 345 3S 0.09276 346 4PX 0.01207 347 4PY 0.00733 348 4PZ 0.00393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988240 0.292786 -0.180506 0.045275 -0.038708 -0.000225 2 N 0.292786 6.628206 0.257530 -0.048566 0.034483 0.002101 3 C -0.180506 0.257530 5.831563 0.200388 -0.019921 -0.047465 4 C 0.045275 -0.048566 0.200388 6.505441 -0.866936 0.086087 5 C -0.038708 0.034483 -0.019921 -0.866936 5.936922 0.342602 6 O -0.000225 0.002101 -0.047465 0.086087 0.342602 8.212721 7 O -0.001561 -0.001993 0.041161 -0.151684 0.200203 -0.072413 8 C -0.002452 0.001255 -0.037297 -0.254616 -0.049133 -0.069068 9 C 0.000432 -0.000186 0.008949 -0.013286 0.070652 0.006876 10 H 0.000001 0.000001 0.000100 0.001722 0.006467 0.000428 11 H -0.000014 -0.000002 -0.000479 -0.000015 -0.004188 -0.000196 12 H 0.000018 -0.000002 -0.000479 -0.000015 -0.004188 -0.000196 13 H -0.000033 -0.000014 -0.001122 0.010074 -0.010827 -0.000195 14 H 0.000035 -0.000014 -0.001122 0.010074 -0.010827 -0.000195 15 H -0.003407 0.006637 -0.064253 0.330710 0.057602 0.002254 16 H 0.007786 -0.062623 0.383704 -0.028460 0.002095 0.005475 17 C -0.084678 0.292786 -0.180506 0.045275 -0.038708 -0.000225 18 H -0.003150 -0.034089 -0.017659 -0.012970 0.015142 -0.000080 19 H 0.004918 -0.051926 0.028738 -0.012021 -0.003743 0.000006 20 H 0.000621 -0.056531 0.011664 0.007018 -0.003265 0.000005 21 H 0.406689 -0.056531 0.011664 0.007018 -0.003265 0.000005 22 H 0.412044 -0.051926 0.028738 -0.012021 -0.003743 0.000006 23 H 0.411806 -0.034089 -0.017659 -0.012970 0.015142 -0.000080 7 8 9 10 11 12 1 C -0.001561 -0.002452 0.000432 0.000001 -0.000014 0.000018 2 N -0.001993 0.001255 -0.000186 0.000001 -0.000002 -0.000002 3 C 0.041161 -0.037297 0.008949 0.000100 -0.000479 -0.000479 4 C -0.151684 -0.254616 -0.013286 0.001722 -0.000015 -0.000015 5 C 0.200203 -0.049133 0.070652 0.006467 -0.004188 -0.004188 6 O -0.072413 -0.069068 0.006876 0.000428 -0.000196 -0.000196 7 O 8.381290 0.140372 -0.044114 0.011081 -0.001512 -0.001512 8 C 0.140372 5.283918 0.066938 -0.054539 -0.030822 -0.030822 9 C -0.044114 0.066938 5.233112 0.412880 0.414089 0.414089 10 H 0.011081 -0.054539 0.412880 0.555282 -0.027191 -0.027191 11 H -0.001512 -0.030822 0.414089 -0.027191 0.558697 -0.031916 12 H -0.001512 -0.030822 0.414089 -0.027191 -0.031916 0.558697 13 H -0.037567 0.432511 -0.040617 -0.003296 0.006894 -0.007358 14 H -0.037567 0.432511 -0.040617 -0.003296 -0.007358 0.006894 15 H 0.009499 0.009552 -0.001082 -0.000002 0.000000 0.000000 16 H -0.000565 0.000975 -0.000044 -0.000000 0.000000 0.000000 17 C -0.001561 -0.002452 0.000432 0.000001 0.000018 -0.000014 18 H 0.000044 0.000059 0.000113 -0.000000 -0.000000 0.000000 19 H -0.000018 -0.000017 -0.000011 0.000000 -0.000000 0.000000 20 H -0.000002 -0.000016 -0.000006 0.000000 -0.000000 0.000000 21 H -0.000002 -0.000016 -0.000006 0.000000 0.000000 -0.000000 22 H -0.000018 -0.000017 -0.000011 0.000000 0.000000 -0.000000 23 H 0.000044 0.000059 0.000113 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000033 0.000035 -0.003407 0.007786 -0.084678 -0.003150 2 N -0.000014 -0.000014 0.006637 -0.062623 0.292786 -0.034089 3 C -0.001122 -0.001122 -0.064253 0.383704 -0.180506 -0.017659 4 C 0.010074 0.010074 0.330710 -0.028460 0.045275 -0.012970 5 C -0.010827 -0.010827 0.057602 0.002095 -0.038708 0.015142 6 O -0.000195 -0.000195 0.002254 0.005475 -0.000225 -0.000080 7 O -0.037567 -0.037567 0.009499 -0.000565 -0.001561 0.000044 8 C 0.432511 0.432511 0.009552 0.000975 -0.002452 0.000059 9 C -0.040617 -0.040617 -0.001082 -0.000044 0.000432 0.000113 10 H -0.003296 -0.003296 -0.000002 -0.000000 0.000001 -0.000000 11 H 0.006894 -0.007358 0.000000 0.000000 0.000018 -0.000000 12 H -0.007358 0.006894 0.000000 0.000000 -0.000014 0.000000 13 H 0.565307 -0.042598 0.000044 0.000011 0.000035 -0.000000 14 H -0.042598 0.565307 0.000044 0.000011 -0.000033 0.000000 15 H 0.000044 0.000044 0.550655 0.006780 -0.003407 -0.001011 16 H 0.000011 0.000011 0.006780 0.552386 0.007786 -0.001924 17 C 0.000035 -0.000033 -0.003407 0.007786 4.988240 0.411806 18 H -0.000000 0.000000 -0.001011 -0.001924 0.411806 0.614216 19 H -0.000000 0.000000 0.000136 0.002340 0.412044 -0.042630 20 H -0.000000 0.000000 -0.000134 0.000027 0.406689 -0.044481 21 H 0.000000 -0.000000 -0.000134 0.000027 0.000621 -0.003198 22 H 0.000000 -0.000000 0.000136 0.002340 0.004918 -0.000952 23 H 0.000000 -0.000000 -0.001011 -0.001924 -0.003150 0.014917 19 20 21 22 23 1 C 0.004918 0.000621 0.406689 0.412044 0.411806 2 N -0.051926 -0.056531 -0.056531 -0.051926 -0.034089 3 C 0.028738 0.011664 0.011664 0.028738 -0.017659 4 C -0.012021 0.007018 0.007018 -0.012021 -0.012970 5 C -0.003743 -0.003265 -0.003265 -0.003743 0.015142 6 O 0.000006 0.000005 0.000005 0.000006 -0.000080 7 O -0.000018 -0.000002 -0.000002 -0.000018 0.000044 8 C -0.000017 -0.000016 -0.000016 -0.000017 0.000059 9 C -0.000011 -0.000006 -0.000006 -0.000011 0.000113 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 15 H 0.000136 -0.000134 -0.000134 0.000136 -0.001011 16 H 0.002340 0.000027 0.000027 0.002340 -0.001924 17 C 0.412044 0.406689 0.000621 0.004918 -0.003150 18 H -0.042630 -0.044481 -0.003198 -0.000952 0.014917 19 H 0.555634 -0.019533 0.000569 -0.000371 -0.000952 20 H -0.019533 0.581404 0.005644 0.000569 -0.003198 21 H 0.000569 0.005644 0.581404 -0.019533 -0.044481 22 H -0.000371 0.000569 -0.019533 0.555634 -0.042630 23 H -0.000952 -0.003198 -0.044481 -0.042630 0.614216 Mulliken charges: 1 1 C -0.255918 2 N -0.117293 3 C -0.235731 4 C 0.164478 5 C 0.376144 6 O -0.468227 7 O -0.431607 8 C 0.163115 9 C -0.488696 10 H 0.127554 11 H 0.123994 12 H 0.123994 13 H 0.128753 14 H 0.128753 15 H 0.100391 16 H 0.123797 17 C -0.255918 18 H 0.105846 19 H 0.126837 20 H 0.113525 21 H 0.113525 22 H 0.126837 23 H 0.105846 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090290 2 N -0.117293 3 C -0.111934 4 C 0.264869 5 C 0.376144 6 O -0.468227 7 O -0.431607 8 C 0.420621 9 C -0.113153 17 C 0.090290 Electronic spatial extent (au): = 2478.1228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4514 Y= -0.2606 Z= -0.0000 Tot= 2.4652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.6111 YY= -52.3580 ZZ= -60.4353 XY= 1.5851 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4763 YY= 7.7768 ZZ= -0.3005 XY= 1.5851 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.1176 YYY= -40.2203 ZZZ= 0.0000 XYY= 7.7595 XXY= 4.0025 XXZ= 0.0000 XZZ= -2.6088 YZZ= -0.1472 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.1998 YYYY= -2596.9849 ZZZZ= -236.1982 XXXY= -105.5729 XXXZ= 0.0000 YYYX= -17.9036 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -527.6297 XXZZ= -98.7751 YYZZ= -481.8800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -29.4187 N-N= 5.264105776335D+02 E-N=-2.172603315016D+03 KE= 4.779370502428D+02 Symmetry A' KE= 4.211622508488D+02 Symmetry A" KE= 5.677479939403D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.169270 29.126838 2 O -19.108114 29.126727 3 O -14.318837 22.054344 4 O -10.301594 15.957592 5 O -10.230062 15.959043 6 O -10.217886 15.953813 7 O -10.196558 15.956063 8 O -10.196549 15.956713 9 O -10.185520 15.951210 10 O -10.171820 15.954604 11 O -1.107147 2.508569 12 O -1.020343 2.835345 13 O -0.938968 1.784598 14 O -0.800477 1.630141 15 O -0.771086 1.573606 16 O -0.716664 1.420282 17 O -0.686368 1.571738 18 O -0.642962 1.602446 19 O -0.587961 1.628625 20 O -0.554727 1.565307 21 O -0.528981 1.345251 22 O -0.498485 1.232682 23 O -0.490746 1.525373 24 O -0.474286 2.061844 25 O -0.463968 1.298144 26 O -0.450688 1.218739 27 O -0.430172 1.365354 28 O -0.421119 1.247091 29 O -0.410909 1.602086 30 O -0.403151 1.048332 31 O -0.401340 1.324057 32 O -0.378810 1.228137 33 O -0.374158 1.404757 34 O -0.370776 1.287181 35 O -0.359866 1.946028 36 O -0.309099 2.169640 37 O -0.284317 2.408759 38 O -0.283607 1.381585 39 O -0.229706 1.755882 40 V -0.055620 1.616454 41 V -0.000653 0.348769 42 V 0.008543 0.345316 43 V 0.023914 0.277726 44 V 0.026597 0.298016 45 V 0.030329 0.295278 46 V 0.036379 0.291874 47 V 0.040684 0.273110 48 V 0.050195 0.364728 49 V 0.055261 1.109047 50 V 0.059247 0.381153 51 V 0.063101 0.386941 52 V 0.065959 0.305374 53 V 0.067580 0.448671 54 V 0.080033 0.582147 55 V 0.082366 0.373970 56 V 0.084797 0.500826 57 V 0.090005 0.368448 58 V 0.101147 0.437084 59 V 0.111083 0.337190 60 V 0.117140 0.937425 61 V 0.124280 0.435348 62 V 0.127284 0.433077 63 V 0.132763 0.682064 64 V 0.143169 0.955311 65 V 0.148251 0.619715 66 V 0.152732 0.504061 67 V 0.159939 0.625133 68 V 0.164435 0.669556 69 V 0.175151 0.692786 70 V 0.183062 0.973268 71 V 0.185929 0.636610 72 V 0.187668 0.782254 73 V 0.194625 0.926541 74 V 0.205175 0.852404 75 V 0.207601 0.687904 76 V 0.212457 1.037988 77 V 0.213866 0.720528 78 V 0.221000 0.792309 79 V 0.223804 0.899103 80 V 0.232284 1.052836 81 V 0.239826 0.995936 82 V 0.247637 0.916525 83 V 0.251774 1.251854 84 V 0.252168 1.362014 85 V 0.259295 0.765693 86 V 0.260723 0.874087 87 V 0.263458 1.191748 88 V 0.269369 0.956451 89 V 0.275802 0.650430 90 V 0.298927 0.895921 91 V 0.299087 1.041640 92 V 0.301309 1.044091 93 V 0.309293 0.809978 94 V 0.317127 0.747519 95 V 0.334179 1.072981 96 V 0.337557 1.029916 97 V 0.356631 1.042981 98 V 0.368573 1.930362 99 V 0.381656 1.024922 100 V 0.386426 1.272299 101 V 0.394492 0.855194 102 V 0.399820 1.358182 103 V 0.401121 0.941723 104 V 0.430225 1.419177 105 V 0.443820 1.440314 106 V 0.465043 1.239661 107 V 0.470620 0.974941 108 V 0.479801 1.186699 109 V 0.486356 1.447484 110 V 0.491204 1.357833 111 V 0.494021 1.026997 112 V 0.521281 1.389266 113 V 0.526770 1.703190 114 V 0.544838 1.530689 115 V 0.547457 1.433736 116 V 0.552350 1.434343 117 V 0.572872 1.694420 118 V 0.580974 1.433135 119 V 0.588688 1.517450 120 V 0.596953 1.539614 121 V 0.605171 1.598489 122 V 0.610966 1.567037 123 V 0.619938 1.714664 124 V 0.622588 1.691898 125 V 0.624903 1.732600 126 V 0.632886 1.562781 127 V 0.646989 1.628582 128 V 0.660825 1.601305 129 V 0.663143 1.816774 130 V 0.672441 1.886593 131 V 0.688435 1.745020 132 V 0.696564 1.854383 133 V 0.697887 1.398287 134 V 0.703837 1.917075 135 V 0.712881 1.933278 136 V 0.724368 1.952251 137 V 0.725079 1.727502 138 V 0.741619 1.826890 139 V 0.742526 1.662313 140 V 0.763019 1.796192 141 V 0.785363 1.613334 142 V 0.797175 1.710872 143 V 0.813257 1.444605 144 V 0.828906 1.680938 145 V 0.830082 2.036688 146 V 0.851008 2.034700 147 V 0.861226 1.999226 148 V 0.877292 1.753047 149 V 0.892527 1.609212 150 V 0.894002 1.743530 151 V 0.917260 1.551129 152 V 0.919593 1.813486 153 V 0.936629 1.616410 154 V 0.943740 1.917462 155 V 0.982643 1.953058 156 V 1.004774 1.749492 157 V 1.015852 1.900736 158 V 1.039359 1.986916 159 V 1.047159 1.777339 160 V 1.077433 1.797282 161 V 1.077862 1.968270 162 V 1.090987 1.995269 163 V 1.115381 2.147780 164 V 1.118787 2.085600 165 V 1.127748 2.064005 166 V 1.140392 2.050025 167 V 1.165367 2.146242 168 V 1.168558 2.169491 169 V 1.169269 2.294373 170 V 1.185925 2.044467 171 V 1.189852 2.160493 172 V 1.214011 2.060739 173 V 1.218578 1.977297 174 V 1.219983 2.314418 175 V 1.264311 2.051701 176 V 1.265642 2.346982 177 V 1.291420 2.029276 178 V 1.293036 2.280252 179 V 1.319997 2.445570 180 V 1.322986 2.210798 181 V 1.371354 2.425681 182 V 1.375988 2.423421 183 V 1.394485 2.720256 184 V 1.429617 2.524529 185 V 1.446583 2.210648 186 V 1.449555 2.095837 187 V 1.461144 2.816345 188 V 1.498320 2.277344 189 V 1.510105 2.856964 190 V 1.547495 2.514640 191 V 1.552867 2.390623 192 V 1.569885 2.920738 193 V 1.584244 2.462899 194 V 1.592988 3.041377 195 V 1.648546 3.113106 196 V 1.677074 3.333140 197 V 1.703010 2.476155 198 V 1.719998 2.438145 199 V 1.727586 3.080339 200 V 1.749218 2.617996 201 V 1.749414 3.478720 202 V 1.764428 2.915871 203 V 1.791649 3.005113 204 V 1.820588 2.834890 205 V 1.835090 2.778488 206 V 1.837529 2.919542 207 V 1.870549 3.052171 208 V 1.873177 2.735827 209 V 1.897909 2.844379 210 V 1.900928 2.763513 211 V 1.905760 2.802396 212 V 1.945703 2.872130 213 V 1.963896 3.051196 214 V 1.976511 2.806867 215 V 2.011041 3.221347 216 V 2.050202 2.886192 217 V 2.118162 3.260789 218 V 2.133818 3.746956 219 V 2.172973 3.740075 220 V 2.184759 3.390862 221 V 2.189264 3.890254 222 V 2.218379 3.964067 223 V 2.229113 3.797601 224 V 2.229247 3.760593 225 V 2.238677 3.866331 226 V 2.274468 3.963003 227 V 2.288283 3.786247 228 V 2.295183 3.801474 229 V 2.311015 4.279900 230 V 2.343126 4.184947 231 V 2.347513 3.761938 232 V 2.352338 3.559748 233 V 2.374124 4.177461 234 V 2.380076 3.259232 235 V 2.391481 3.334051 236 V 2.402425 3.262121 237 V 2.413978 3.762960 238 V 2.460352 3.498531 239 V 2.474807 3.587661 240 V 2.489726 3.267032 241 V 2.489999 3.840541 242 V 2.554387 4.144524 243 V 2.653614 4.092373 244 V 2.657324 4.041924 245 V 2.660353 4.055537 246 V 2.668661 4.285550 247 V 2.685375 4.027219 248 V 2.693043 4.105176 249 V 2.720017 4.465062 250 V 2.745109 4.546262 251 V 2.747539 4.110867 252 V 2.783777 5.707303 253 V 2.796736 4.309399 254 V 2.802979 4.501391 255 V 2.852865 4.381714 256 V 2.876128 5.179997 257 V 2.884602 4.711143 258 V 2.896228 6.195261 259 V 2.899009 4.773207 260 V 2.977187 4.891105 261 V 2.980067 5.750967 262 V 3.135231 5.430308 263 V 3.136457 5.708966 264 V 3.172019 5.455387 265 V 3.178937 5.833390 266 V 3.187543 5.520984 267 V 3.206884 5.407876 268 V 3.221090 5.785248 269 V 3.236740 5.982262 270 V 3.266961 5.944712 271 V 3.275672 6.009040 272 V 3.317453 5.905904 273 V 3.332539 5.572758 274 V 3.339209 5.459466 275 V 3.352048 5.903100 276 V 3.373066 5.772516 277 V 3.375949 5.993026 278 V 3.383386 5.648458 279 V 3.402211 5.329882 280 V 3.403355 5.470925 281 V 3.421902 5.219562 282 V 3.434820 5.443697 283 V 3.477995 5.862237 284 V 3.490595 6.074122 285 V 3.506438 6.243222 286 V 3.527715 5.221114 287 V 3.530867 6.090564 288 V 3.548027 5.665622 289 V 3.590051 5.400592 290 V 3.592312 6.233321 291 V 3.612679 5.950376 292 V 3.652878 5.345705 293 V 3.656514 6.339959 294 V 3.663395 5.978946 295 V 3.698045 5.547812 296 V 3.720684 6.280909 297 V 3.752002 6.411009 298 V 3.752402 5.757596 299 V 3.805293 6.353251 300 V 3.861883 6.231744 301 V 3.930727 6.798326 302 V 3.987147 6.313084 303 V 4.004901 6.609688 304 V 4.087693 6.324919 305 V 4.174434 6.130172 306 V 4.202087 6.209006 307 V 4.213176 6.337450 308 V 4.225336 6.339346 309 V 4.228110 6.349285 310 V 4.244137 6.189773 311 V 4.251279 6.527190 312 V 4.281132 8.156419 313 V 4.416815 7.248576 314 V 4.500416 7.183952 315 V 4.783165 8.028644 316 V 4.965001 9.223837 317 V 5.005630 11.757149 318 V 5.072855 11.816192 319 V 5.084486 9.193927 320 V 5.205766 7.629515 321 V 5.254521 7.843232 322 V 5.289244 7.714975 323 V 5.308804 11.791629 324 V 5.415889 7.914660 325 V 5.429386 11.703257 326 V 5.579702 8.157489 327 V 5.833630 12.136218 328 V 6.114731 12.286909 329 V 6.778146 10.187715 330 V 6.901303 10.329441 331 V 6.945613 10.382717 332 V 7.005638 10.428301 333 V 7.051938 10.498399 334 V 7.121476 10.527450 335 V 7.232301 10.670135 336 V 7.275298 10.710780 337 V 7.455208 10.899039 338 V 7.514444 11.013784 339 V 23.806598 60.307688 340 V 23.922136 60.320240 341 V 23.963597 60.361843 342 V 24.011987 60.412871 343 V 24.048056 60.405131 344 V 24.120206 60.459671 345 V 24.263753 60.515116 346 V 35.542584 89.002587 347 V 50.006315 123.690849 348 V 50.040131 123.678349 Total kinetic energy from orbitals= 4.779370502428D+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: C7H13O2N TS1 Storage needed: 365270 in NPA, 486016 in NBO (********** available) GSVD: LWork= 50424 too small for GESVD, short by 89262 words or 89262 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99934 -10.06100 2 C 1 S Val( 2S) 1.06789 -0.24906 3 C 1 S Ryd( 4S) 0.00107 0.94540 4 C 1 S Ryd( 3S) 0.00022 0.69066 5 C 1 S Ryd( 5S) 0.00000 23.31380 6 C 1 px Val( 2p) 1.10611 -0.09194 7 C 1 px Ryd( 4p) 0.00203 0.60496 8 C 1 px Ryd( 3p) 0.00049 0.57640 9 C 1 px Ryd( 5p) 0.00003 2.82548 10 C 1 py Val( 2p) 1.18370 -0.10302 11 C 1 py Ryd( 4p) 0.00183 0.65833 12 C 1 py Ryd( 3p) 0.00062 0.54925 13 C 1 py Ryd( 5p) 0.00002 2.86170 14 C 1 pz Val( 2p) 0.97269 -0.08376 15 C 1 pz Ryd( 4p) 0.00210 0.61474 16 C 1 pz Ryd( 3p) 0.00018 0.58894 17 C 1 pz Ryd( 5p) 0.00008 2.83490 18 C 1 dxy Ryd( 3d) 0.00109 1.91257 19 C 1 dxy Ryd( 4d) 0.00006 2.85117 20 C 1 dxz Ryd( 3d) 0.00170 2.02680 21 C 1 dxz Ryd( 4d) 0.00002 2.97981 22 C 1 dyz Ryd( 3d) 0.00050 1.73693 23 C 1 dyz Ryd( 4d) 0.00010 2.63410 24 C 1 dx2y2 Ryd( 3d) 0.00111 1.88029 25 C 1 dx2y2 Ryd( 4d) 0.00002 2.78682 26 C 1 dz2 Ryd( 3d) 0.00137 2.00313 27 C 1 dz2 Ryd( 4d) 0.00005 2.94304 28 N 2 S Cor( 1S) 1.99946 -14.15816 29 N 2 S Val( 2S) 1.27269 -0.52647 30 N 2 S Ryd( 3S) 0.00077 1.55553 31 N 2 S Ryd( 4S) 0.00022 1.60814 32 N 2 S Ryd( 5S) 0.00000 34.78499 33 N 2 px Val( 2p) 1.56745 -0.22377 34 N 2 px Ryd( 4p) 0.00698 0.84293 35 N 2 px Ryd( 3p) 0.00113 0.61424 36 N 2 px Ryd( 5p) 0.00002 4.06750 37 N 2 py Val( 2p) 1.47118 -0.22027 38 N 2 py Ryd( 4p) 0.00646 0.78846 39 N 2 py Ryd( 3p) 0.00149 0.56456 40 N 2 py Ryd( 5p) 0.00002 4.05296 41 N 2 pz Val( 2p) 1.24653 -0.21219 42 N 2 pz Ryd( 4p) 0.00164 0.89406 43 N 2 pz Ryd( 3p) 0.00059 0.59928 44 N 2 pz Ryd( 5p) 0.00006 4.07365 45 N 2 dxy Ryd( 3d) 0.00216 1.57909 46 N 2 dxy Ryd( 4d) 0.00016 5.01988 47 N 2 dxz Ryd( 3d) 0.00251 1.78864 48 N 2 dxz Ryd( 4d) 0.00009 5.18617 49 N 2 dyz Ryd( 3d) 0.00034 1.46974 50 N 2 dyz Ryd( 4d) 0.00023 5.04898 51 N 2 dx2y2 Ryd( 3d) 0.00242 1.65434 52 N 2 dx2y2 Ryd( 4d) 0.00015 5.08927 53 N 2 dz2 Ryd( 3d) 0.00126 1.68367 54 N 2 dz2 Ryd( 4d) 0.00019 5.18122 55 C 3 S Cor( 1S) 1.99902 -10.07741 56 C 3 S Val( 2S) 0.93252 -0.18620 57 C 3 S Ryd( 3S) 0.00244 1.09552 58 C 3 S Ryd( 4S) 0.00027 1.75971 59 C 3 S Ryd( 5S) 0.00001 21.15787 60 C 3 px Val( 2p) 1.12947 -0.05981 61 C 3 px Ryd( 4p) 0.00430 1.01926 62 C 3 px Ryd( 3p) 0.00064 0.43487 63 C 3 px Ryd( 5p) 0.00013 3.24799 64 C 3 py Val( 2p) 0.90395 -0.03028 65 C 3 py Ryd( 4p) 0.00582 0.92385 66 C 3 py Ryd( 3p) 0.00016 0.56178 67 C 3 py Ryd( 5p) 0.00020 3.39031 68 C 3 pz Val( 2p) 0.89101 -0.12523 69 C 3 pz Ryd( 4p) 0.00304 0.59898 70 C 3 pz Ryd( 3p) 0.00011 0.39511 71 C 3 pz Ryd( 5p) 0.00004 2.80557 72 C 3 dxy Ryd( 3d) 0.00150 2.43614 73 C 3 dxy Ryd( 4d) 0.00027 3.20997 74 C 3 dxz Ryd( 3d) 0.00025 1.93288 75 C 3 dxz Ryd( 4d) 0.00005 2.46004 76 C 3 dyz Ryd( 3d) 0.00052 2.02453 77 C 3 dyz Ryd( 4d) 0.00018 2.63738 78 C 3 dx2y2 Ryd( 3d) 0.00116 2.42078 79 C 3 dx2y2 Ryd( 4d) 0.00064 3.28366 80 C 3 dz2 Ryd( 3d) 0.00077 2.26199 81 C 3 dz2 Ryd( 4d) 0.00017 2.83683 82 C 4 S Cor( 1S) 1.99891 -10.04370 83 C 4 S Val( 2S) 0.99796 -0.20519 84 C 4 S Ryd( 4S) 0.00252 1.10220 85 C 4 S Ryd( 3S) 0.00013 0.76000 86 C 4 S Ryd( 5S) 0.00001 22.40726 87 C 4 px Val( 2p) 1.17785 -0.07645 88 C 4 px Ryd( 4p) 0.00429 1.13361 89 C 4 px Ryd( 3p) 0.00061 0.41161 90 C 4 px Ryd( 5p) 0.00009 3.30340 91 C 4 py Val( 2p) 1.08456 -0.08707 92 C 4 py Ryd( 4p) 0.00437 1.03646 93 C 4 py Ryd( 3p) 0.00021 0.71644 94 C 4 py Ryd( 5p) 0.00020 3.18815 95 C 4 pz Val( 2p) 1.05306 -0.13034 96 C 4 pz Ryd( 4p) 0.00115 0.55538 97 C 4 pz Ryd( 3p) 0.00009 0.43910 98 C 4 pz Ryd( 5p) 0.00002 2.77337 99 C 4 dxy Ryd( 3d) 0.00154 2.14512 100 C 4 dxy Ryd( 4d) 0.00025 3.59043 101 C 4 dxz Ryd( 3d) 0.00073 1.13292 102 C 4 dxz Ryd( 4d) 0.00007 3.06658 103 C 4 dyz Ryd( 3d) 0.00017 1.23069 104 C 4 dyz Ryd( 4d) 0.00016 3.16211 105 C 4 dx2y2 Ryd( 3d) 0.00089 1.86800 106 C 4 dx2y2 Ryd( 4d) 0.00062 3.64254 107 C 4 dz2 Ryd( 3d) 0.00159 1.68321 108 C 4 dz2 Ryd( 4d) 0.00005 3.38304 109 C 5 S Cor( 1S) 1.99936 -10.18425 110 C 5 S Val( 2S) 0.76674 -0.13295 111 C 5 S Ryd( 3S) 0.00309 0.98355 112 C 5 S Ryd( 4S) 0.00012 3.26780 113 C 5 S Ryd( 5S) 0.00004 19.46441 114 C 5 px Val( 2p) 0.76970 -0.00483 115 C 5 px Ryd( 4p) 0.02068 1.20864 116 C 5 px Ryd( 3p) 0.00016 0.60547 117 C 5 px Ryd( 5p) 0.00017 2.36249 118 C 5 py Val( 2p) 0.86382 -0.05209 119 C 5 py Ryd( 4p) 0.00574 1.46720 120 C 5 py Ryd( 3p) 0.00035 0.65256 121 C 5 py Ryd( 5p) 0.00021 2.20843 122 C 5 pz Val( 2p) 0.77288 -0.12818 123 C 5 pz Ryd( 4p) 0.00064 0.78749 124 C 5 pz Ryd( 3p) 0.00057 0.54719 125 C 5 pz Ryd( 5p) 0.00016 2.26499 126 C 5 dxy Ryd( 4d) 0.00284 3.31623 127 C 5 dxy Ryd( 3d) 0.00017 3.25129 128 C 5 dxz Ryd( 4d) 0.00199 2.67079 129 C 5 dxz Ryd( 3d) 0.00009 2.53193 130 C 5 dyz Ryd( 3d) 0.00143 2.35610 131 C 5 dyz Ryd( 4d) 0.00024 2.45991 132 C 5 dx2y2 Ryd( 3d) 0.00126 3.31909 133 C 5 dx2y2 Ryd( 4d) 0.00016 3.47549 134 C 5 dz2 Ryd( 3d) 0.00044 2.68619 135 C 5 dz2 Ryd( 4d) 0.00022 3.00740 136 O 6 S Cor( 1S) 1.99974 -18.83990 137 O 6 S Val( 2S) 1.70050 -0.88866 138 O 6 S Ryd( 4S) 0.00061 2.06229 139 O 6 S Ryd( 3S) 0.00020 1.05963 140 O 6 S Ryd( 5S) 0.00000 49.57037 141 O 6 px Val( 2p) 1.57710 -0.29966 142 O 6 px Ryd( 3p) 0.00071 0.60597 143 O 6 px Ryd( 4p) 0.00012 1.56422 144 O 6 px Ryd( 5p) 0.00011 5.30316 145 O 6 py Val( 2p) 1.83764 -0.26168 146 O 6 py Ryd( 3p) 0.00241 0.79664 147 O 6 py Ryd( 4p) 0.00016 1.26104 148 O 6 py Ryd( 5p) 0.00001 5.05777 149 O 6 pz Val( 2p) 1.47311 -0.25155 150 O 6 pz Ryd( 3p) 0.00129 0.55421 151 O 6 pz Ryd( 4p) 0.00009 1.10440 152 O 6 pz Ryd( 5p) 0.00001 4.82119 153 O 6 dxy Ryd( 3d) 0.00634 1.84981 154 O 6 dxy Ryd( 4d) 0.00009 7.01035 155 O 6 dxz Ryd( 3d) 0.00585 1.60446 156 O 6 dxz Ryd( 4d) 0.00005 6.88354 157 O 6 dyz Ryd( 3d) 0.00025 1.49329 158 O 6 dyz Ryd( 4d) 0.00001 6.75304 159 O 6 dx2y2 Ryd( 3d) 0.00701 2.00275 160 O 6 dx2y2 Ryd( 4d) 0.00004 6.99873 161 O 6 dz2 Ryd( 3d) 0.00231 1.74171 162 O 6 dz2 Ryd( 4d) 0.00001 6.88341 163 O 7 S Cor( 1S) 1.99972 -18.96576 164 O 7 S Val( 2S) 1.62942 -0.89487 165 O 7 S Ryd( 4S) 0.00317 1.26448 166 O 7 S Ryd( 3S) 0.00013 1.16085 167 O 7 S Ryd( 5S) 0.00000 49.43241 168 O 7 px Val( 2p) 1.73956 -0.34875 169 O 7 px Ryd( 3p) 0.00343 0.65778 170 O 7 px Ryd( 4p) 0.00060 0.93954 171 O 7 px Ryd( 5p) 0.00009 5.05568 172 O 7 py Val( 2p) 1.38952 -0.32361 173 O 7 py Ryd( 4p) 0.00221 1.22101 174 O 7 py Ryd( 3p) 0.00089 1.18487 175 O 7 py Ryd( 5p) 0.00006 5.00680 176 O 7 pz Val( 2p) 1.78974 -0.32816 177 O 7 pz Ryd( 3p) 0.00232 0.52807 178 O 7 pz Ryd( 4p) 0.00049 0.83815 179 O 7 pz Ryd( 5p) 0.00001 4.91594 180 O 7 dxy Ryd( 3d) 0.00139 2.72665 181 O 7 dxy Ryd( 4d) 0.00006 7.39160 182 O 7 dxz Ryd( 3d) 0.00155 2.02616 183 O 7 dxz Ryd( 4d) 0.00003 6.77402 184 O 7 dyz Ryd( 3d) 0.00036 2.05406 185 O 7 dyz Ryd( 4d) 0.00003 6.84938 186 O 7 dx2y2 Ryd( 3d) 0.00102 2.46427 187 O 7 dx2y2 Ryd( 4d) 0.00004 7.22394 188 O 7 dz2 Ryd( 3d) 0.00064 2.35047 189 O 7 dz2 Ryd( 4d) 0.00001 6.94469 190 C 8 S Cor( 1S) 1.99922 -10.10499 191 C 8 S Val( 2S) 1.02412 -0.25877 192 C 8 S Ryd( 3S) 0.00418 0.94490 193 C 8 S Ryd( 4S) 0.00017 1.51858 194 C 8 S Ryd( 5S) 0.00000 22.62511 195 C 8 px Val( 2p) 1.05718 -0.10238 196 C 8 px Ryd( 4p) 0.00268 0.70446 197 C 8 px Ryd( 3p) 0.00028 0.53944 198 C 8 px Ryd( 5p) 0.00020 2.75765 199 C 8 py Val( 2p) 0.74105 -0.07867 200 C 8 py Ryd( 4p) 0.00214 0.79570 201 C 8 py Ryd( 3p) 0.00049 0.48416 202 C 8 py Ryd( 5p) 0.00018 2.73061 203 C 8 pz Val( 2p) 1.19373 -0.10590 204 C 8 pz Ryd( 4p) 0.00171 0.67777 205 C 8 pz Ryd( 3p) 0.00036 0.50428 206 C 8 pz Ryd( 5p) 0.00011 2.78398 207 C 8 dxy Ryd( 3d) 0.00144 2.01232 208 C 8 dxy Ryd( 4d) 0.00021 3.20064 209 C 8 dxz Ryd( 3d) 0.00149 1.85823 210 C 8 dxz Ryd( 4d) 0.00018 2.99834 211 C 8 dyz Ryd( 3d) 0.00070 1.60333 212 C 8 dyz Ryd( 4d) 0.00010 2.56812 213 C 8 dx2y2 Ryd( 3d) 0.00158 1.79176 214 C 8 dx2y2 Ryd( 4d) 0.00018 3.01391 215 C 8 dz2 Ryd( 3d) 0.00173 1.89049 216 C 8 dz2 Ryd( 4d) 0.00010 3.03730 217 C 9 S Cor( 1S) 1.99936 -10.03144 218 C 9 S Val( 2S) 1.09518 -0.26707 219 C 9 S Ryd( 3S) 0.00103 0.78275 220 C 9 S Ryd( 4S) 0.00020 0.83885 221 C 9 S Ryd( 5S) 0.00000 23.18037 222 C 9 px Val( 2p) 1.13042 -0.10070 223 C 9 px Ryd( 4p) 0.00105 0.56489 224 C 9 px Ryd( 3p) 0.00020 0.26803 225 C 9 px Ryd( 5p) 0.00008 3.04908 226 C 9 py Val( 2p) 1.14162 -0.10278 227 C 9 py Ryd( 4p) 0.00186 0.63244 228 C 9 py Ryd( 3p) 0.00013 0.35124 229 C 9 py Ryd( 5p) 0.00006 3.06395 230 C 9 pz Val( 2p) 1.21197 -0.10184 231 C 9 pz Ryd( 4p) 0.00075 0.55569 232 C 9 pz Ryd( 3p) 0.00007 0.26858 233 C 9 pz Ryd( 5p) 0.00002 3.09071 234 C 9 dxy Ryd( 3d) 0.00143 1.99065 235 C 9 dxy Ryd( 4d) 0.00004 2.97777 236 C 9 dxz Ryd( 3d) 0.00149 1.89791 237 C 9 dxz Ryd( 4d) 0.00004 2.93299 238 C 9 dyz Ryd( 3d) 0.00017 1.61242 239 C 9 dyz Ryd( 4d) 0.00005 2.62756 240 C 9 dx2y2 Ryd( 3d) 0.00039 1.73797 241 C 9 dx2y2 Ryd( 4d) 0.00007 2.76095 242 C 9 dz2 Ryd( 3d) 0.00134 1.86028 243 C 9 dz2 Ryd( 4d) 0.00003 2.88966 244 H 10 S Val( 1S) 0.79231 0.02133 245 H 10 S Ryd( 2S) 0.00050 0.69580 246 H 10 S Ryd( 3S) 0.00010 2.05032 247 H 10 px Ryd( 2p) 0.00012 2.12406 248 H 10 py Ryd( 2p) 0.00027 2.73841 249 H 10 pz Ryd( 2p) 0.00010 1.93176 250 H 11 S Val( 1S) 0.79471 0.02799 251 H 11 S Ryd( 2S) 0.00094 0.91054 252 H 11 S Ryd( 3S) 0.00016 1.85705 253 H 11 px Ryd( 2p) 0.00017 2.28756 254 H 11 py Ryd( 2p) 0.00012 2.02409 255 H 11 pz Ryd( 2p) 0.00020 2.50668 256 H 12 S Val( 1S) 0.79471 0.02799 257 H 12 S Ryd( 2S) 0.00094 0.91054 258 H 12 S Ryd( 3S) 0.00016 1.85705 259 H 12 px Ryd( 2p) 0.00017 2.28756 260 H 12 py Ryd( 2p) 0.00012 2.02409 261 H 12 pz Ryd( 2p) 0.00020 2.50668 262 H 13 S Val( 1S) 0.81243 0.01789 263 H 13 S Ryd( 2S) 0.00126 0.69276 264 H 13 S Ryd( 3S) 0.00021 2.19345 265 H 13 px Ryd( 2p) 0.00022 2.38423 266 H 13 py Ryd( 2p) 0.00010 2.15553 267 H 13 pz Ryd( 2p) 0.00023 2.55287 268 H 14 S Val( 1S) 0.81243 0.01789 269 H 14 S Ryd( 2S) 0.00126 0.69276 270 H 14 S Ryd( 3S) 0.00021 2.19345 271 H 14 px Ryd( 2p) 0.00022 2.38423 272 H 14 py Ryd( 2p) 0.00010 2.15553 273 H 14 pz Ryd( 2p) 0.00023 2.55287 274 H 15 S Val( 1S) 0.78331 0.03681 275 H 15 S Ryd( 2S) 0.00117 1.09163 276 H 15 S Ryd( 3S) 0.00013 1.84009 277 H 15 px Ryd( 2p) 0.00041 2.90718 278 H 15 py Ryd( 2p) 0.00007 2.48408 279 H 15 pz Ryd( 2p) 0.00023 1.89509 280 H 16 S Val( 1S) 0.79328 0.05006 281 H 16 S Ryd( 2S) 0.00111 1.17375 282 H 16 S Ryd( 3S) 0.00019 1.72683 283 H 16 px Ryd( 2p) 0.00047 2.89668 284 H 16 py Ryd( 2p) 0.00009 2.49818 285 H 16 pz Ryd( 2p) 0.00018 1.92285 286 C 17 S Cor( 1S) 1.99934 -10.06100 287 C 17 S Val( 2S) 1.06789 -0.24906 288 C 17 S Ryd( 4S) 0.00107 0.94540 289 C 17 S Ryd( 3S) 0.00022 0.69066 290 C 17 S Ryd( 5S) 0.00000 23.31380 291 C 17 px Val( 2p) 1.10611 -0.09194 292 C 17 px Ryd( 4p) 0.00203 0.60496 293 C 17 px Ryd( 3p) 0.00049 0.57640 294 C 17 px Ryd( 5p) 0.00003 2.82548 295 C 17 py Val( 2p) 1.18370 -0.10302 296 C 17 py Ryd( 4p) 0.00183 0.65833 297 C 17 py Ryd( 3p) 0.00062 0.54925 298 C 17 py Ryd( 5p) 0.00002 2.86170 299 C 17 pz Val( 2p) 0.97269 -0.08376 300 C 17 pz Ryd( 4p) 0.00210 0.61474 301 C 17 pz Ryd( 3p) 0.00018 0.58894 302 C 17 pz Ryd( 5p) 0.00008 2.83490 303 C 17 dxy Ryd( 3d) 0.00109 1.91257 304 C 17 dxy Ryd( 4d) 0.00006 2.85117 305 C 17 dxz Ryd( 3d) 0.00170 2.02680 306 C 17 dxz Ryd( 4d) 0.00002 2.97981 307 C 17 dyz Ryd( 3d) 0.00050 1.73693 308 C 17 dyz Ryd( 4d) 0.00010 2.63410 309 C 17 dx2y2 Ryd( 3d) 0.00111 1.88029 310 C 17 dx2y2 Ryd( 4d) 0.00002 2.78682 311 C 17 dz2 Ryd( 3d) 0.00137 2.00313 312 C 17 dz2 Ryd( 4d) 0.00005 2.94304 313 H 18 S Val( 1S) 0.83555 0.01056 314 H 18 S Ryd( 2S) 0.00318 0.55297 315 H 18 S Ryd( 3S) 0.00010 2.28982 316 H 18 px Ryd( 2p) 0.00026 2.60242 317 H 18 py Ryd( 2p) 0.00016 2.19806 318 H 18 pz Ryd( 2p) 0.00013 2.08941 319 H 19 S Val( 1S) 0.80085 0.03005 320 H 19 S Ryd( 2S) 0.00031 0.56773 321 H 19 S Ryd( 3S) 0.00013 2.16345 322 H 19 px Ryd( 2p) 0.00012 2.28424 323 H 19 py Ryd( 2p) 0.00014 1.98414 324 H 19 pz Ryd( 2p) 0.00022 2.69968 325 H 20 S Val( 1S) 0.80688 0.02565 326 H 20 S Ryd( 2S) 0.00063 0.48735 327 H 20 S Ryd( 3S) 0.00016 2.25776 328 H 20 px Ryd( 2p) 0.00011 2.05631 329 H 20 py Ryd( 2p) 0.00024 2.80387 330 H 20 pz Ryd( 2p) 0.00009 2.11055 331 H 21 S Val( 1S) 0.80688 0.02565 332 H 21 S Ryd( 2S) 0.00063 0.48735 333 H 21 S Ryd( 3S) 0.00016 2.25776 334 H 21 px Ryd( 2p) 0.00011 2.05631 335 H 21 py Ryd( 2p) 0.00024 2.80387 336 H 21 pz Ryd( 2p) 0.00009 2.11055 337 H 22 S Val( 1S) 0.80085 0.03005 338 H 22 S Ryd( 2S) 0.00031 0.56773 339 H 22 S Ryd( 3S) 0.00013 2.16345 340 H 22 px Ryd( 2p) 0.00012 2.28424 341 H 22 py Ryd( 2p) 0.00014 1.98414 342 H 22 pz Ryd( 2p) 0.00022 2.69968 343 H 23 S Val( 1S) 0.83555 0.01056 344 H 23 S Ryd( 2S) 0.00318 0.55297 345 H 23 S Ryd( 3S) 0.00010 2.28982 346 H 23 px Ryd( 2p) 0.00026 2.60242 347 H 23 py Ryd( 2p) 0.00016 2.19806 348 H 23 pz Ryd( 2p) 0.00013 2.08941 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 WARNING: Population inversion found on atom C 1 Population inversion found on atom N 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom O 6 Population inversion found on atom O 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.34442 1.99934 4.33038 0.01470 6.34442 N 2 -0.58619 1.99946 5.55786 0.02888 7.58619 C 3 0.12137 1.99902 3.85694 0.02267 5.87863 C 4 -0.33212 1.99891 4.31342 0.01979 6.33212 C 5 0.78671 1.99936 3.17314 0.04079 5.21329 O 6 -0.61577 1.99974 6.58835 0.02768 8.61577 O 7 -0.56651 1.99972 6.54825 0.01854 8.56651 C 8 -0.03552 1.99922 4.01608 0.02023 6.03552 C 9 -0.58906 1.99936 4.57919 0.01051 6.58906 H 10 0.20660 0.00000 0.79231 0.00109 0.79340 H 11 0.20369 0.00000 0.79471 0.00159 0.79631 H 12 0.20369 0.00000 0.79471 0.00159 0.79631 H 13 0.18555 0.00000 0.81243 0.00202 0.81445 H 14 0.18555 0.00000 0.81243 0.00202 0.81445 H 15 0.21468 0.00000 0.78331 0.00201 0.78532 H 16 0.20467 0.00000 0.79328 0.00205 0.79533 C 17 -0.34442 1.99934 4.33038 0.01470 6.34442 H 18 0.16062 0.00000 0.83555 0.00382 0.83938 H 19 0.19823 0.00000 0.80085 0.00092 0.80177 H 20 0.19189 0.00000 0.80688 0.00123 0.80811 H 21 0.19189 0.00000 0.80688 0.00123 0.80811 H 22 0.19823 0.00000 0.80085 0.00092 0.80177 H 23 0.16062 0.00000 0.83555 0.00382 0.83938 ======================================================================= * Total * -0.00000 19.99347 57.76373 0.24280 78.00000 Natural Population -------------------------------------------------------- Core 19.99347 ( 99.9673% of 20) Valence 57.76373 ( 99.5926% of 58) Natural Minimal Basis 77.75720 ( 99.6887% of 78) Natural Rydberg Basis 0.24280 ( 0.3113% of 78) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.26)3d( 0.01)4p( 0.01) N 2 [core]2S( 1.27)2p( 4.29)3d( 0.01)4p( 0.02) C 3 [core]2S( 0.93)2p( 2.92)4p( 0.01) C 4 [core]2S( 1.00)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.77)2p( 2.41)4p( 0.03)4d( 0.01) O 6 [core]2S( 1.70)2p( 4.89)3d( 0.02) O 7 [core]2S( 1.63)2p( 4.92)3p( 0.01) C 8 [core]2S( 1.02)2p( 2.99)3d( 0.01)4p( 0.01) C 9 [core]2S( 1.10)2p( 3.48) H 10 1S( 0.79) H 11 1S( 0.79) H 12 1S( 0.79) H 13 1S( 0.81) H 14 1S( 0.81) H 15 1S( 0.78) H 16 1S( 0.79) C 17 [core]2S( 1.07)2p( 3.26)3d( 0.01)4p( 0.01) H 18 1S( 0.84) H 19 1S( 0.80) H 20 1S( 0.81) H 21 1S( 0.81) H 22 1S( 0.80) H 23 1S( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 76.27368 1.72632 10 26 0 3 5 3 0.16 2(2) 1.90 75.44525 2.55475 10 27 0 2 4 3 1.02 3(3) 1.90 75.94257 2.05743 10 26 0 3 5 3 0.16 4(4) 1.90 75.44525 2.55475 10 27 0 2 4 3 1.02 5(5) 1.90 75.94257 2.05743 10 26 0 3 5 3 0.16 6(6) 1.90 75.44525 2.55475 10 27 0 2 4 3 1.02 7(7) 1.90 75.94257 2.05743 10 26 0 3 5 3 0.16 8(8) 1.90 75.44525 2.55475 10 27 0 2 4 3 1.02 9(9) 1.90 75.94257 2.05743 10 26 0 3 5 3 0.16 10(1) 1.80 76.52292 1.47708 10 25 0 4 2 3 0.16 11(2) 1.80 76.54378 1.45622 10 25 0 4 1 2 0.71 12(3) 1.80 76.52292 1.47708 10 25 0 4 2 3 0.16 13(4) 1.80 76.54378 1.45622 10 25 0 4 1 2 0.71 14(5) 1.80 76.52292 1.47708 10 25 0 4 2 3 0.16 15(6) 1.80 76.54378 1.45622 10 25 0 4 1 2 0.71 16(7) 1.80 76.52292 1.47708 10 25 0 4 2 3 0.16 17(8) 1.80 76.54378 1.45622 10 25 0 4 1 2 0.71 18(9) 1.80 76.52292 1.47708 10 25 0 4 2 3 0.16 19(1) 1.70 77.05331 0.94669 10 24 0 5 0 2 0.16 20(2) 1.70 77.05331 0.94669 10 24 0 5 0 2 0.16 21(1) 1.60 77.05331 0.94669 10 24 0 5 0 2 0.16 22(2) 1.60 77.05331 0.94669 10 24 0 5 0 2 0.16 23(1) 1.50 77.05331 0.94669 10 24 0 5 0 2 0.16 24(2) 1.50 77.05331 0.94669 10 24 0 5 0 2 0.16 25(1) 1.70 77.05331 0.94669 10 24 0 5 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 19.99345 ( 99.967% of 20) Valence Lewis 57.05986 ( 98.379% of 58) ================== ============================ Total Lewis 77.05331 ( 98.786% of 78) ----------------------------------------------------- Valence non-Lewis 0.80118 ( 1.027% of 78) Rydberg non-Lewis 0.14552 ( 0.187% of 78) ================== ============================ Total non-Lewis 0.94669 ( 1.214% of 78) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97984) BD ( 1) C 1 - N 2 ( 38.03%) 0.6167* C 1 s( 24.97%)p 3.00( 74.86%)d 0.01( 0.16%) 0.0003 0.4992 0.0230 0.0037 0.0007 -0.4344 0.0310 -0.0020 -0.0001 -0.1882 -0.0038 0.0074 -0.0012 -0.7229 0.0289 0.0067 -0.0018 0.0108 -0.0017 0.0286 0.0016 0.0120 -0.0006 0.0066 0.0011 0.0228 -0.0004 ( 61.97%) 0.7872* N 2 s( 29.02%)p 2.44( 70.82%)d 0.01( 0.16%) -0.0000 0.5387 0.0037 -0.0004 0.0000 0.4179 0.0014 -0.0068 0.0003 0.1848 -0.0210 0.0005 0.0002 0.7060 -0.0224 -0.0058 0.0009 0.0095 -0.0028 0.0312 0.0016 -0.0085 0.0032 0.0143 0.0006 0.0153 0.0007 2. (1.98885) BD ( 1) C 1 - H 21 ( 59.75%) 0.7730* C 1 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.11%) -0.0001 0.4955 -0.0017 -0.0023 -0.0003 0.2190 0.0025 -0.0007 -0.0005 0.8397 0.0099 0.0017 -0.0007 -0.0091 -0.0120 0.0042 -0.0012 0.0129 -0.0010 -0.0027 0.0004 -0.0037 0.0010 -0.0246 -0.0002 -0.0163 0.0006 ( 40.25%) 0.6345* H 21 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0016 -0.0001 -0.0048 -0.0153 -0.0027 3. (1.99039) BD ( 1) C 1 - H 22 ( 59.98%) 0.7745* C 1 s( 25.04%)p 2.99( 74.86%)d 0.00( 0.10%) -0.0001 0.5004 -0.0021 -0.0002 -0.0001 -0.5021 -0.0130 0.0011 -0.0003 -0.1565 -0.0090 0.0031 -0.0004 0.6868 0.0013 0.0023 -0.0004 0.0064 0.0004 -0.0270 0.0002 -0.0084 0.0004 0.0081 0.0004 0.0109 0.0004 ( 40.02%) 0.6326* H 22 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 -0.0002 0.0074 0.0017 -0.0146 4. (1.99522) BD ( 1) C 1 - H 23 ( 58.93%) 0.7676* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) -0.0000 0.5046 -0.0103 0.0005 -0.0001 0.7131 0.0009 0.0048 -0.0006 -0.4831 -0.0114 -0.0032 -0.0010 0.0439 -0.0166 0.0010 -0.0010 -0.0243 -0.0019 -0.0007 0.0015 -0.0028 -0.0001 0.0089 0.0013 -0.0170 -0.0001 ( 41.07%) 0.6409* H 23 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0079 -0.0001 -0.0146 0.0086 -0.0039 5. (1.98393) BD ( 1) N 2 - C 3 ( 61.17%) 0.7821* N 2 s( 29.76%)p 2.35( 70.05%)d 0.01( 0.19%) 0.0000 -0.5455 -0.0040 0.0003 0.0002 0.3698 -0.0265 0.0005 0.0001 0.7502 -0.0109 -0.0084 -0.0011 -0.0000 0.0000 0.0000 -0.0000 -0.0190 -0.0005 -0.0000 -0.0000 0.0000 -0.0000 0.0380 -0.0006 0.0103 0.0052 ( 38.83%) 0.6232* C 3 s( 29.36%)p 2.40( 70.53%)d 0.00( 0.11%) 0.0001 -0.5417 0.0131 -0.0021 0.0002 -0.3697 -0.0234 0.0069 0.0005 -0.7524 0.0437 0.0031 0.0038 -0.0000 -0.0000 0.0000 -0.0000 -0.0270 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0124 -0.0063 0.0129 -0.0032 6. (1.97984) BD ( 1) N 2 - C 17 ( 61.97%) 0.7872* N 2 s( 29.02%)p 2.44( 70.82%)d 0.01( 0.16%) -0.0000 0.5387 0.0037 -0.0004 0.0000 0.4179 0.0014 -0.0068 0.0003 0.1848 -0.0210 0.0005 0.0002 -0.7060 0.0224 0.0058 -0.0009 0.0095 -0.0028 -0.0312 -0.0016 0.0085 -0.0032 0.0143 0.0006 0.0153 0.0007 ( 38.03%) 0.6167* C 17 s( 24.97%)p 3.00( 74.86%)d 0.01( 0.16%) 0.0003 0.4992 0.0230 0.0037 0.0007 -0.4344 0.0310 -0.0020 -0.0001 -0.1882 -0.0038 0.0074 -0.0012 0.7229 -0.0289 -0.0067 0.0018 0.0108 -0.0017 -0.0286 -0.0016 -0.0120 0.0006 0.0066 0.0011 0.0228 -0.0004 7. (1.98388) BD ( 1) C 3 - C 4 ( 48.76%) 0.6983* C 3 s( 40.46%)p 1.47( 59.41%)d 0.00( 0.13%) 0.0001 0.6357 -0.0207 -0.0058 0.0001 0.4050 0.0028 -0.0015 0.0063 -0.6554 0.0225 0.0039 -0.0031 0.0000 0.0000 -0.0000 0.0000 -0.0259 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0096 0.0015 -0.0213 -0.0089 ( 51.24%) 0.7158* C 4 s( 39.45%)p 1.53( 60.43%)d 0.00( 0.12%) 0.0000 0.6274 0.0292 0.0003 -0.0003 -0.3753 0.0007 0.0068 -0.0025 0.6802 -0.0265 -0.0019 0.0015 0.0000 -0.0000 -0.0000 -0.0000 -0.0195 -0.0096 0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0068 -0.0253 0.0003 8. (1.90268) BD ( 2) C 3 - C 4 ( 45.64%) 0.6756* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9992 0.0313 0.0045 0.0010 0.0000 0.0000 0.0143 -0.0008 -0.0215 -0.0007 0.0000 0.0000 -0.0000 -0.0000 ( 54.36%) 0.7373* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0218 0.0047 0.0034 0.0000 -0.0000 -0.0204 -0.0000 0.0067 0.0090 -0.0000 0.0000 0.0000 0.0000 9. (1.97694) BD ( 1) C 3 - H 16 ( 60.65%) 0.7788* C 3 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.07%) 0.0004 -0.5489 -0.0243 -0.0035 -0.0000 0.8348 0.0124 0.0042 -0.0010 -0.0152 0.0123 -0.0024 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0035 -0.0014 0.0000 0.0000 -0.0000 0.0000 -0.0227 0.0040 0.0110 0.0016 ( 39.35%) 0.6273* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0027 0.0006 -0.0220 -0.0040 0.0000 10. (1.97445) BD ( 1) C 4 - C 5 ( 50.73%) 0.7123* C 4 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.13%) 0.0001 0.5560 -0.0014 0.0002 0.0013 -0.3948 -0.0148 0.0038 -0.0013 -0.7303 0.0123 0.0005 0.0033 0.0000 -0.0000 -0.0000 -0.0000 0.0248 0.0057 0.0000 -0.0000 -0.0000 -0.0000 -0.0114 -0.0026 -0.0222 0.0010 ( 49.27%) 0.7019* C 5 s( 38.49%)p 1.60( 61.46%)d 0.00( 0.04%) -0.0001 0.6201 0.0197 0.0013 0.0016 0.3497 0.0005 -0.0039 0.0004 0.7010 0.0267 -0.0111 -0.0004 0.0000 0.0000 -0.0000 0.0000 0.0170 -0.0058 -0.0000 0.0000 0.0000 -0.0000 -0.0059 0.0050 0.0007 0.0077 11. (1.97525) BD ( 1) C 4 - H 15 ( 60.84%) 0.7800* C 4 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.06%) -0.0003 0.5437 -0.0220 -0.0009 -0.0010 0.8377 0.0025 0.0008 -0.0021 -0.0385 0.0082 0.0021 0.0039 0.0000 -0.0000 -0.0000 -0.0000 0.0004 -0.0012 0.0000 -0.0000 -0.0000 -0.0000 0.0126 0.0125 -0.0156 -0.0010 ( 39.16%) 0.6258* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0026 0.0001 -0.0199 -0.0006 0.0000 12. (1.99580) BD ( 1) C 5 - O 6 ( 35.02%) 0.5918* C 5 s( 34.18%)p 1.92( 65.73%)d 0.00( 0.09%) 0.0001 0.5839 -0.0284 -0.0024 -0.0024 -0.8000 0.0601 0.0074 0.0026 -0.1167 0.0045 0.0013 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0070 -0.0027 0.0000 -0.0000 -0.0000 0.0000 0.0229 -0.0103 -0.0128 0.0072 ( 64.98%) 0.8061* O 6 s( 41.18%)p 1.42( 58.28%)d 0.01( 0.54%) 0.0000 0.6417 0.0014 -0.0091 -0.0000 0.7578 -0.0162 0.0013 -0.0029 0.0909 -0.0018 0.0012 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0125 0.0012 0.0000 0.0000 0.0000 0.0000 0.0624 0.0041 -0.0359 -0.0024 13. (1.98690) BD ( 2) C 5 - O 6 ( 29.50%) 0.5432* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9984 0.0266 0.0275 -0.0135 0.0000 -0.0000 -0.0388 0.0019 -0.0073 -0.0030 -0.0000 -0.0000 -0.0000 0.0000 ( 70.50%) 0.8396* O 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9980 -0.0080 0.0053 -0.0027 -0.0000 -0.0000 0.0614 0.0011 0.0059 0.0003 0.0000 -0.0000 -0.0000 -0.0000 14. (1.99203) BD ( 1) C 5 - O 7 ( 31.11%) 0.5578* C 5 s( 27.30%)p 2.66( 72.50%)d 0.01( 0.20%) -0.0000 0.5225 0.0002 0.0011 -0.0011 0.4811 -0.0319 -0.0035 0.0094 -0.7016 0.0093 0.0051 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 -0.0378 0.0115 0.0000 -0.0000 -0.0000 0.0000 -0.0073 0.0034 -0.0190 0.0064 ( 68.89%) 0.8300* O 7 s( 32.09%)p 2.11( 67.83%)d 0.00( 0.08%) -0.0001 0.5665 -0.0044 0.0015 -0.0002 -0.5330 0.0033 0.0022 0.0025 0.6277 -0.0121 -0.0027 0.0008 -0.0000 0.0000 0.0000 0.0000 -0.0230 -0.0046 0.0000 -0.0000 -0.0000 0.0000 0.0051 0.0007 -0.0144 -0.0014 15. (1.98933) BD ( 1) O 7 - C 8 ( 69.48%) 0.8335* O 7 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) -0.0001 0.5328 -0.0186 -0.0001 0.0000 -0.3441 -0.0072 0.0037 0.0024 -0.7723 0.0164 0.0098 -0.0025 0.0000 -0.0000 -0.0000 -0.0000 0.0179 0.0040 -0.0000 0.0000 0.0000 -0.0000 0.0002 -0.0027 -0.0126 -0.0003 ( 30.52%) 0.5525* C 8 s( 19.65%)p 4.08( 80.08%)d 0.01( 0.27%) 0.0001 0.4422 -0.0306 0.0020 -0.0012 0.3325 -0.0284 0.0081 -0.0026 0.8300 -0.0215 -0.0085 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0234 0.0139 -0.0000 -0.0000 -0.0000 0.0000 -0.0357 -0.0004 -0.0263 -0.0035 16. (1.99103) BD ( 1) C 8 - C 9 ( 50.52%) 0.7107* C 8 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) -0.0000 0.5551 -0.0328 -0.0014 0.0002 0.6254 -0.0010 -0.0080 0.0032 -0.5464 0.0079 0.0110 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0238 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0097 -0.0016 -0.0131 0.0005 ( 49.48%) 0.7034* C 9 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) 0.0003 0.5389 -0.0236 0.0019 -0.0000 -0.6264 0.0139 -0.0110 0.0014 0.5613 -0.0089 0.0079 -0.0018 0.0000 0.0000 -0.0000 0.0000 -0.0286 0.0028 0.0000 0.0000 0.0000 -0.0000 0.0020 0.0002 -0.0183 0.0032 17. (1.98454) BD ( 1) C 8 - H 13 ( 59.68%) 0.7725* C 8 s( 24.85%)p 3.02( 75.04%)d 0.00( 0.11%) 0.0000 -0.4980 -0.0223 -0.0001 -0.0002 0.4968 -0.0013 0.0015 -0.0008 0.0644 -0.0015 0.0056 0.0018 -0.7065 -0.0152 -0.0070 -0.0017 0.0009 -0.0018 0.0242 0.0023 0.0036 -0.0007 -0.0108 0.0002 -0.0202 0.0008 ( 40.32%) 0.6350* H 13 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0004 -0.0126 -0.0010 0.0129 18. (1.98454) BD ( 1) C 8 - H 14 ( 59.68%) 0.7725* C 8 s( 24.85%)p 3.02( 75.04%)d 0.00( 0.11%) 0.0000 -0.4980 -0.0223 -0.0001 -0.0002 0.4968 -0.0013 0.0015 -0.0008 0.0644 -0.0015 0.0056 0.0018 0.7065 0.0152 0.0070 0.0017 0.0009 -0.0018 -0.0242 -0.0023 -0.0036 0.0007 -0.0108 0.0002 -0.0202 0.0008 ( 40.32%) 0.6350* H 14 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0034 0.0004 -0.0126 -0.0010 -0.0129 19. (1.98193) BD ( 1) C 9 - H 10 ( 60.14%) 0.7755* C 9 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0077 0.0003 -0.0003 0.3176 0.0142 -0.0008 0.0008 0.8159 -0.0018 -0.0057 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0205 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0149 0.0028 0.0176 -0.0013 ( 39.86%) 0.6313* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0001 -0.0039 -0.0163 0.0000 20. (1.98805) BD ( 1) C 9 - H 11 ( 60.27%) 0.7763* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4884 0.0069 -0.0004 -0.0001 0.5024 -0.0050 -0.0018 0.0001 0.0928 0.0086 0.0020 -0.0014 -0.7066 -0.0096 0.0017 -0.0016 0.0027 0.0021 -0.0241 -0.0014 -0.0072 0.0013 0.0060 0.0011 0.0160 0.0009 ( 39.73%) 0.6303* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0101 -0.0009 0.0125 21. (1.98805) BD ( 1) C 9 - H 12 ( 60.27%) 0.7763* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) -0.0000 0.4884 0.0069 -0.0004 -0.0001 0.5024 -0.0050 -0.0018 0.0001 0.0928 0.0086 0.0020 -0.0014 0.7066 0.0096 -0.0017 0.0016 0.0027 0.0021 0.0241 0.0014 0.0072 -0.0013 0.0060 0.0011 0.0160 0.0009 ( 39.73%) 0.6303* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0000 -0.0101 -0.0009 -0.0125 22. (1.99522) BD ( 1) C 17 - H 18 ( 58.93%) 0.7676* C 17 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) -0.0000 0.5046 -0.0103 0.0005 -0.0001 0.7131 0.0009 0.0048 -0.0006 -0.4831 -0.0114 -0.0032 -0.0010 -0.0439 0.0166 -0.0010 0.0010 -0.0243 -0.0019 0.0007 -0.0015 0.0028 0.0001 0.0089 0.0013 -0.0170 -0.0001 ( 41.07%) 0.6409* H 18 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0079 -0.0001 -0.0146 0.0086 0.0039 23. (1.99039) BD ( 1) C 17 - H 19 ( 59.98%) 0.7745* C 17 s( 25.04%)p 2.99( 74.86%)d 0.00( 0.10%) -0.0001 0.5004 -0.0021 -0.0002 -0.0001 -0.5021 -0.0130 0.0011 -0.0003 -0.1565 -0.0090 0.0031 -0.0004 -0.6868 -0.0013 -0.0023 0.0004 0.0064 0.0004 0.0270 -0.0002 0.0084 -0.0004 0.0081 0.0004 0.0109 0.0004 ( 40.02%) 0.6326* H 19 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0006 -0.0002 0.0074 0.0017 0.0146 24. (1.98885) BD ( 1) C 17 - H 20 ( 59.75%) 0.7730* C 17 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.11%) -0.0001 0.4955 -0.0017 -0.0023 -0.0003 0.2190 0.0025 -0.0007 -0.0005 0.8397 0.0099 0.0017 -0.0007 0.0091 0.0120 -0.0042 0.0012 0.0129 -0.0010 0.0027 -0.0004 0.0037 -0.0010 -0.0246 -0.0002 -0.0163 0.0006 ( 40.25%) 0.6345* H 20 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0016 -0.0001 -0.0048 -0.0153 0.0027 25. (1.99933) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -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 26. (1.99946) CR ( 1) N 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 27. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0004 -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 28. (1.99891) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 29. (1.99936) CR ( 1) C 5 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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 30. (1.99974) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 31. (1.99972) CR ( 1) O 7 s(100.00%) 1.0000 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 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99921) CR ( 1) C 8 s(100.00%) 1.0000 -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 0.0000 -0.0000 0.0000 0.0000 33. (1.99936) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 34. (1.99933) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0002 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 35. (1.88649) LP ( 1) N 2 s( 12.07%)p 7.28( 87.84%)d 0.01( 0.09%) 0.0001 0.3473 -0.0107 0.0023 0.0002 -0.7146 -0.0294 -0.0035 0.0000 0.6048 0.0290 0.0153 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0261 -0.0034 -0.0000 -0.0000 0.0000 -0.0000 -0.0018 0.0005 0.0153 -0.0018 36. (1.97918) LP ( 1) O 6 s( 58.77%)p 0.70( 41.13%)d 0.00( 0.10%) -0.0005 0.7666 -0.0001 0.0050 0.0000 -0.6371 0.0020 -0.0024 -0.0041 -0.0736 0.0008 -0.0002 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0003 0.0173 0.0005 37. (1.84796) LP ( 2) O 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0001 0.0021 -0.0005 0.0007 -0.0000 0.1169 0.0013 -0.0009 0.0004 -0.9914 -0.0112 0.0065 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0562 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 0.0138 -0.0011 -0.0005 0.0002 38. (1.96675) LP ( 1) O 7 s( 39.50%)p 1.53( 60.45%)d 0.00( 0.04%) -0.0002 0.6284 0.0133 0.0002 0.0001 0.7723 0.0096 0.0072 0.0027 0.0888 -0.0011 -0.0032 -0.0009 0.0000 -0.0000 -0.0000 -0.0000 -0.0025 0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0194 0.0024 0.0060 0.0009 39. (1.79155) LP ( 2) O 7 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0084 0.0034 -0.0019 0.0000 0.0000 -0.0286 0.0040 0.0090 -0.0028 0.0000 0.0000 0.0000 0.0000 40. (0.00265) RY*( 1) C 1 s( 14.87%)p 4.23( 62.96%)d 1.49( 22.17%) 0.0000 0.0007 0.3614 -0.1344 -0.0028 0.0298 -0.3515 -0.3228 -0.0312 -0.0047 0.0800 0.3428 0.0032 0.0045 0.5153 0.0975 -0.0322 0.0640 0.1060 -0.2426 -0.0294 0.2039 0.0067 -0.2200 -0.0360 0.2260 0.0650 41. (0.00224) RY*( 2) C 1 s( 4.03%)p21.45( 86.50%)d 2.35( 9.47%) 0.0000 -0.0006 0.1688 -0.1088 -0.0010 -0.0025 0.4265 -0.1924 -0.0051 -0.0219 0.7385 0.0923 0.0064 0.0166 -0.2768 0.1040 -0.0622 0.1273 0.0764 0.0058 -0.0000 0.1595 0.0729 -0.1577 0.0119 -0.1274 -0.0257 42. (0.00107) RY*( 3) C 1 s( 13.88%)p 5.59( 77.61%)d 0.61( 8.50%) -0.0000 0.0091 0.3081 0.2067 -0.0324 -0.0003 -0.4741 0.3038 0.0897 -0.0023 0.4928 -0.3920 0.0171 -0.0061 0.1073 -0.0380 0.2029 -0.0615 -0.0182 0.1113 -0.0404 -0.2048 0.1035 0.1130 -0.0090 -0.0193 0.0316 43. (0.00061) RY*( 4) C 1 s( 10.41%)p 7.93( 82.62%)d 0.67( 6.97%) 0.0000 -0.0065 0.3216 0.0256 -0.0043 0.0241 0.5782 0.0284 -0.0030 0.0110 -0.0830 -0.3254 -0.0305 0.0423 0.5916 -0.1362 -0.0795 0.0194 -0.0763 0.1929 -0.0281 -0.0209 -0.1143 0.0875 0.0435 0.0197 -0.0448 44. (0.00019) RY*( 5) C 1 s( 32.08%)p 0.25( 7.92%)d 1.87( 60.00%) -0.0000 -0.0001 0.0643 0.5627 0.0048 -0.0015 -0.0347 0.0638 0.0321 -0.0126 -0.0761 0.0088 0.1404 -0.0006 -0.0252 -0.1982 0.0852 0.3708 -0.1395 -0.1389 0.0595 0.4060 -0.2632 -0.1947 -0.0054 -0.3409 0.1785 45. (0.00016) RY*( 6) C 1 s( 4.74%)p 6.87( 32.61%)d13.20( 62.64%) -0.0000 0.0042 0.0607 0.2035 0.0483 0.0004 0.0436 -0.1330 -0.1839 0.0086 0.0669 -0.1440 -0.0352 -0.0119 -0.1674 -0.4603 0.0783 -0.3073 0.1850 -0.3473 0.2194 0.0739 -0.1696 -0.0123 0.1693 0.3752 -0.3538 46. (0.00016) RY*( 7) C 1 s( 16.68%)p 1.16( 19.33%)d 3.84( 64.00%) -0.0000 -0.0052 0.3381 0.2285 -0.0140 0.0042 0.0879 -0.2127 0.0187 -0.0106 -0.2401 0.0896 -0.1095 -0.0024 -0.1836 -0.1369 0.0984 0.2463 -0.0886 -0.0487 -0.0907 -0.4766 0.4977 -0.2507 0.1408 -0.0100 -0.0573 47. (0.00005) RY*( 8) C 1 s( 1.70%)p23.68( 40.18%)d34.26( 58.13%) 48. (0.00005) RY*( 9) C 1 s( 1.55%)p24.67( 38.16%)d38.98( 60.29%) 49. (0.00001) RY*(10) C 1 s( 12.12%)p 3.55( 42.98%)d 3.70( 44.90%) 50. (0.00002) RY*(11) C 1 s( 5.65%)p 6.30( 35.59%)d10.40( 58.75%) 51. (0.00000) RY*(12) C 1 s( 2.62%)p29.08( 76.05%)d 8.16( 21.33%) 52. (0.00001) RY*(13) C 1 s( 0.49%)p99.99( 91.34%)d16.72( 8.17%) 53. (0.00000) RY*(14) C 1 s( 1.40%)p 1.22( 1.70%)d69.40( 96.90%) 54. (0.00000) RY*(15) C 1 s( 98.01%)p 0.01( 0.98%)d 0.01( 1.02%) 55. (0.00000) RY*(16) C 1 s( 1.38%)p 2.89( 4.00%)d68.45( 94.62%) 56. (0.00001) RY*(17) C 1 s( 43.00%)p 0.98( 42.34%)d 0.34( 14.66%) 57. (0.00000) RY*(18) C 1 s( 0.30%)p99.99( 91.63%)d27.17( 8.07%) 58. (0.00000) RY*(19) C 1 s( 19.43%)p 1.76( 34.10%)d 2.39( 46.48%) 59. (0.00000) RY*(20) C 1 s( 1.20%)p 6.42( 7.68%)d76.18( 91.13%) 60. (0.00000) RY*(21) C 1 s( 0.22%)p28.58( 6.43%)d99.99( 93.35%) 61. (0.00000) RY*(22) C 1 s( 14.21%)p 1.25( 17.80%)d 4.79( 67.99%) 62. (0.00870) RY*( 1) N 2 s( 3.06%)p31.46( 96.19%)d 0.25( 0.75%) -0.0000 -0.0100 0.1615 0.0660 0.0044 -0.0378 0.7168 -0.2223 0.0112 0.0289 -0.6202 -0.1065 -0.0141 -0.0000 0.0000 0.0000 -0.0000 0.0098 0.0640 -0.0000 -0.0000 0.0000 -0.0000 -0.0344 0.0125 0.0232 0.0384 63. (0.00162) RY*( 2) N 2 s( 10.23%)p 7.44( 76.15%)d 1.33( 13.62%) -0.0000 -0.0120 0.3168 -0.0413 -0.0091 0.0045 -0.0827 0.4669 0.0194 0.0048 -0.3000 0.6679 -0.0122 -0.0000 0.0000 0.0000 -0.0000 0.2751 0.0326 -0.0000 -0.0000 0.0000 -0.0000 -0.0983 -0.1560 -0.1104 -0.1153 64. (0.00097) RY*( 3) N 2 s( 0.00%)p 1.00( 78.57%)d 0.27( 21.43%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0006 -0.5057 0.7276 0.0242 -0.0000 0.0000 -0.2697 -0.2728 -0.2585 -0.0157 -0.0000 -0.0000 -0.0000 -0.0000 65. (0.00063) RY*( 4) N 2 s( 21.91%)p 2.22( 48.62%)d 1.35( 29.47%) -0.0000 -0.0059 -0.3114 0.3492 -0.0126 0.0133 -0.2441 -0.5083 -0.0524 0.0015 -0.1770 0.3639 0.0396 -0.0000 -0.0000 0.0000 -0.0000 0.0137 0.2230 0.0000 0.0000 -0.0000 -0.0000 -0.3233 0.2837 -0.2187 -0.1094 66. (0.00049) RY*( 5) N 2 s( 17.10%)p 2.46( 42.11%)d 2.39( 40.79%) -0.0000 -0.0178 0.2081 0.3563 -0.0196 0.0163 0.1978 -0.3461 -0.0790 -0.0066 0.3875 0.3243 -0.0170 -0.0000 0.0000 0.0000 -0.0000 0.2870 -0.2644 -0.0000 -0.0000 0.0000 -0.0000 0.0753 -0.2248 0.2674 0.3577 67. (0.00032) RY*( 6) N 2 s( 1.92%)p29.97( 57.57%)d21.08( 40.50%) -0.0000 0.0049 0.0971 0.0983 0.0099 0.0300 0.4626 0.2032 -0.1541 0.0396 0.5199 0.0038 -0.1545 0.0000 -0.0000 -0.0000 0.0000 -0.0773 0.2050 0.0000 0.0000 -0.0000 0.0000 -0.4681 0.1040 -0.1926 -0.3000 68. (0.00029) RY*( 7) N 2 s( 0.00%)p 1.00( 31.83%)d 2.14( 68.17%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0333 -0.5354 -0.0853 0.1525 -0.0000 0.0000 0.3574 0.1042 0.2976 0.6742 -0.0000 -0.0000 -0.0000 -0.0000 69. (0.00016) RY*( 8) N 2 s( 0.00%)p 1.00( 42.24%)d 1.37( 57.76%) 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0340 -0.4702 -0.2453 0.3742 -0.0000 0.0000 0.3817 0.0872 -0.1881 -0.6236 -0.0000 -0.0000 -0.0000 -0.0000 70. (0.00011) RY*( 9) N 2 s( 19.30%)p 0.72( 13.94%)d 3.46( 66.76%) 0.0000 0.0208 0.4101 0.1501 0.0432 -0.0109 -0.2368 -0.0779 -0.0592 0.0073 -0.1013 -0.0340 -0.2492 0.0000 -0.0000 -0.0000 0.0000 -0.6402 0.0300 0.0000 0.0000 -0.0000 0.0000 -0.2300 -0.3326 -0.1437 0.2696 71. (0.00009) RY*(10) N 2 s( 0.00%)p 1.00( 17.32%)d 4.77( 82.68%) 72. (0.00007) RY*(11) N 2 s( 32.03%)p 0.32( 10.24%)d 1.80( 57.74%) 73. (0.00003) RY*(12) N 2 s( 37.23%)p 0.92( 34.33%)d 0.76( 28.44%) 74. (0.00004) RY*(13) N 2 s( 0.00%)p 1.00( 56.88%)d 0.76( 43.12%) 75. (0.00001) RY*(14) N 2 s( 12.23%)p 0.88( 10.78%)d 6.30( 76.99%) 76. (0.00001) RY*(15) N 2 s( 9.28%)p 1.54( 14.28%)d 8.24( 76.44%) 77. (0.00000) RY*(16) N 2 s( 0.00%)p 1.00( 6.84%)d13.62( 93.16%) 78. (0.00000) RY*(17) N 2 s( 0.00%)p 1.00( 66.53%)d 0.50( 33.47%) 79. (0.00000) RY*(18) N 2 s( 3.41%)p26.24( 89.55%)d 2.06( 7.04%) 80. (0.00001) RY*(19) N 2 s( 4.88%)p 4.03( 19.70%)d15.44( 75.41%) 81. (0.00001) RY*(20) N 2 s( 23.33%)p 0.45( 10.54%)d 2.83( 66.12%) 82. (0.00000) RY*(21) N 2 s( 99.73%)p 0.00( 0.08%)d 0.00( 0.19%) 83. (0.00000) RY*(22) N 2 s( 4.49%)p16.97( 76.18%)d 4.31( 19.33%) 84. (0.00605) RY*( 1) C 3 s( 9.76%)p 8.28( 80.75%)d 0.97( 9.49%) -0.0000 -0.0042 0.3102 -0.0366 -0.0011 0.0291 -0.5146 -0.1582 -0.0588 -0.0298 -0.7133 0.0179 0.0581 -0.0000 -0.0000 -0.0000 -0.0000 0.0691 -0.0013 -0.0000 0.0000 0.0000 0.0000 0.1374 -0.2615 0.0409 0.0350 85. (0.00379) RY*( 2) C 3 s( 11.84%)p 7.17( 84.87%)d 0.28( 3.29%) -0.0000 -0.0112 0.3362 -0.0724 -0.0001 -0.0019 0.7829 -0.2329 0.0124 -0.0356 -0.3745 -0.1052 0.1693 -0.0000 -0.0000 -0.0000 -0.0000 0.0783 -0.0898 -0.0000 0.0000 0.0000 0.0000 0.0699 0.1155 -0.0166 -0.0154 86. (0.00263) RY*( 3) C 3 s( 0.00%)p 1.00( 93.01%)d 0.08( 6.99%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0338 0.9628 0.0021 0.0440 -0.0000 -0.0000 -0.0541 0.0440 -0.2074 0.1485 -0.0000 -0.0000 0.0000 0.0000 87. (0.00078) RY*( 4) C 3 s( 24.54%)p 2.07( 50.77%)d 1.01( 24.70%) -0.0000 0.0098 0.4526 -0.2002 -0.0196 0.0235 -0.1440 -0.3499 -0.1104 0.0213 0.5387 -0.2334 0.0819 -0.0000 0.0000 -0.0000 0.0000 0.1365 -0.3136 0.0000 0.0000 -0.0000 -0.0000 0.2399 -0.2422 -0.1016 -0.0586 88. (0.00063) RY*( 5) C 3 s( 38.69%)p 0.37( 14.51%)d 1.21( 46.80%) -0.0000 0.0097 0.5982 0.1697 -0.0123 0.0092 0.0594 0.3170 -0.0206 0.0212 0.1203 0.1518 0.0509 0.0000 -0.0000 0.0000 -0.0000 -0.4850 0.1530 -0.0000 -0.0000 0.0000 0.0000 -0.3826 -0.2435 0.0512 0.0327 89. (0.00038) RY*( 6) C 3 s( 25.51%)p 0.52( 13.26%)d 2.40( 61.22%) -0.0000 0.0133 -0.0072 0.5032 0.0412 0.0136 -0.0299 0.0136 -0.2209 0.0034 0.0374 0.1668 0.2309 0.0000 -0.0000 0.0000 -0.0000 -0.2155 -0.3968 -0.0000 -0.0000 0.0000 0.0000 0.3826 0.2235 0.3326 0.3184 90. (0.00021) RY*( 7) C 3 s( 0.00%)p 1.00( 20.34%)d 3.92( 79.66%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0084 -0.0042 0.4191 0.1663 -0.0000 -0.0000 -0.2646 -0.3534 -0.4414 -0.6378 -0.0000 -0.0000 0.0000 0.0000 91. (0.00019) RY*( 8) C 3 s( 16.29%)p 1.36( 22.14%)d 3.78( 61.57%) -0.0000 0.0079 0.3065 -0.2115 0.1554 0.0229 -0.0396 0.1180 0.3516 0.0073 0.1161 0.1908 -0.1784 0.0000 0.0000 0.0000 0.0000 0.0302 0.4375 0.0000 -0.0000 -0.0000 -0.0000 0.5228 0.3024 0.2374 0.0478 92. (0.00015) RY*( 9) C 3 s( 10.92%)p 3.79( 41.37%)d 4.37( 47.71%) 0.0000 0.0062 -0.0415 0.3277 0.0027 -0.0042 0.0496 -0.5920 0.0481 -0.0076 0.1088 -0.0873 -0.1975 -0.0000 0.0000 -0.0000 0.0000 0.1052 0.4045 0.0000 0.0000 -0.0000 -0.0000 -0.2149 -0.1823 0.3212 0.3462 93. (0.00013) RY*(10) C 3 s( 7.01%)p 5.06( 35.49%)d 8.21( 57.50%) -0.0000 0.0022 -0.0489 0.1929 -0.1746 0.0085 0.1936 0.2423 -0.3749 -0.0111 0.0764 0.3041 0.1400 0.0000 -0.0000 0.0000 -0.0000 0.4225 0.3092 -0.0000 -0.0000 0.0000 0.0000 0.2848 -0.4444 -0.0154 -0.1487 94. (0.00010) RY*(11) C 3 s( 0.00%)p 1.00( 45.90%)d 1.18( 54.10%) 95. (0.00006) RY*(12) C 3 s( 0.00%)p 1.00( 50.33%)d 0.99( 49.67%) 96. (0.00005) RY*(13) C 3 s( 7.52%)p 4.04( 30.35%)d 8.26( 62.13%) 97. (0.00002) RY*(14) C 3 s( 15.50%)p 2.89( 44.77%)d 2.56( 39.73%) 98. (0.00001) RY*(15) C 3 s( 0.00%)p 1.00( 14.53%)d 5.88( 85.47%) 99. (0.00002) RY*(16) C 3 s( 13.54%)p 4.32( 58.50%)d 2.07( 27.96%) 100. (0.00000) RY*(17) C 3 s( 80.95%)p 0.18( 14.76%)d 0.05( 4.29%) 101. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 74.47%)d 0.34( 25.53%) 102. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 1.49%)d66.07( 98.51%) 103. (0.00001) RY*(20) C 3 s( 32.04%)p 0.72( 22.93%)d 1.41( 45.03%) 104. (0.00001) RY*(21) C 3 s( 3.74%)p22.05( 82.43%)d 3.70( 13.83%) 105. (0.00000) RY*(22) C 3 s( 2.15%)p 1.59( 3.43%)d43.91( 94.42%) 106. (0.00465) RY*( 1) C 4 s( 0.24%)p99.99( 90.84%)d37.32( 8.92%) 0.0000 -0.0050 0.0471 -0.0072 0.0097 0.0076 -0.9348 0.0549 0.0125 0.0143 0.1675 -0.0223 -0.0507 -0.0000 -0.0000 -0.0000 -0.0000 0.0543 0.0081 0.0000 0.0000 -0.0000 -0.0000 0.1600 -0.2458 -0.0083 0.0111 107. (0.00388) RY*( 2) C 4 s( 6.00%)p15.29( 91.82%)d 0.36( 2.18%) -0.0000 -0.0063 0.2389 -0.0535 0.0072 0.0210 -0.1417 -0.1135 -0.0810 -0.0295 -0.9348 -0.0437 0.0403 -0.0000 0.0000 0.0000 0.0000 -0.0297 0.0785 -0.0000 0.0000 -0.0000 -0.0000 -0.0389 -0.1145 0.0105 0.0025 108. (0.00119) RY*( 3) C 4 s( 70.75%)p 0.18( 12.50%)d 0.24( 16.75%) -0.0000 0.0017 0.8393 -0.0527 -0.0173 0.0152 0.1767 -0.1360 -0.0812 -0.0130 0.2211 -0.1296 0.0515 -0.0000 0.0000 0.0000 0.0000 0.0956 -0.0194 -0.0000 0.0000 -0.0000 0.0000 0.3643 -0.1395 0.0646 -0.0404 109. (0.00094) RY*( 4) C 4 s( 0.00%)p 1.00( 67.61%)d 0.48( 32.39%) -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0094 0.8184 -0.0360 0.0697 -0.0000 0.0000 0.4754 -0.1926 -0.1135 0.2189 0.0000 -0.0000 -0.0000 -0.0000 110. (0.00080) RY*( 5) C 4 s( 9.07%)p 5.72( 51.86%)d 4.31( 39.06%) -0.0000 0.0025 0.1713 0.2477 0.0047 0.0051 0.0006 0.6681 -0.1158 -0.0205 -0.0018 0.1409 0.1963 0.0000 -0.0000 -0.0000 -0.0000 -0.5581 0.1525 0.0000 -0.0000 0.0000 0.0000 -0.0180 -0.0299 0.2148 -0.0927 111. (0.00041) RY*( 6) C 4 s( 2.66%)p12.82( 34.15%)d23.73( 63.19%) -0.0000 0.0232 0.0595 0.1290 -0.0768 0.0012 -0.1175 -0.3363 0.0768 -0.0051 0.0716 -0.4170 -0.1721 -0.0000 0.0000 0.0000 0.0000 -0.2519 -0.0473 -0.0000 0.0000 -0.0000 -0.0000 -0.3373 0.1932 0.5856 -0.2687 112. (0.00029) RY*( 7) C 4 s( 9.92%)p 1.69( 16.75%)d 7.39( 73.33%) 0.0000 -0.0042 0.2139 0.2296 0.0261 0.0154 -0.0736 0.2538 -0.0578 0.0141 0.0014 0.1218 0.2812 0.0000 -0.0000 -0.0000 -0.0000 0.6040 -0.2900 0.0000 -0.0000 0.0000 -0.0000 -0.5062 0.0901 0.1353 -0.0411 113. (0.00023) RY*( 8) C 4 s( 0.00%)p 1.00( 21.66%)d 3.62( 78.34%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0245 -0.3671 0.2764 -0.0694 -0.0000 0.0000 0.5571 -0.3838 -0.4561 -0.3431 -0.0000 -0.0000 -0.0000 0.0000 114. (0.00017) RY*( 9) C 4 s( 13.86%)p 4.59( 63.58%)d 1.63( 22.56%) -0.0000 0.0105 0.0664 0.3637 -0.0419 -0.0064 -0.0133 -0.0137 0.2413 -0.0009 -0.1188 0.5442 -0.5166 0.0000 -0.0000 -0.0000 -0.0000 0.1310 -0.0572 0.0000 -0.0000 -0.0000 -0.0000 0.2993 0.2456 0.2091 -0.1075 115. (0.00012) RY*(10) C 4 s( 11.95%)p 2.05( 24.51%)d 5.31( 63.53%) 0.0000 -0.0152 0.3331 -0.0503 0.0763 0.0145 -0.1303 -0.2198 -0.1419 -0.0032 0.1408 0.3155 -0.2003 -0.0000 -0.0000 -0.0000 -0.0000 -0.2356 0.2910 0.0000 -0.0000 0.0000 -0.0000 -0.5037 0.2656 -0.3895 0.1383 116. (0.00010) RY*(11) C 4 s( 0.00%)p 1.00( 4.28%)d22.35( 95.72%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0030 -0.0493 0.2009 0.0044 -0.0000 0.0000 0.3356 -0.1746 0.8771 -0.2117 -0.0000 -0.0000 -0.0000 0.0000 117. (0.00009) RY*(12) C 4 s( 1.32%)p31.07( 40.98%)d43.75( 57.71%) 118. (0.00004) RY*(13) C 4 s( 49.24%)p 0.40( 19.60%)d 0.63( 31.15%) 119. (0.00004) RY*(14) C 4 s( 0.27%)p99.99( 52.24%)d99.99( 47.49%) 120. (0.00005) RY*(15) C 4 s( 0.00%)p 1.00( 79.06%)d 0.26( 20.94%) 121. (0.00002) RY*(16) C 4 s( 8.87%)p 7.25( 64.31%)d 3.02( 26.82%) 122. (0.00002) RY*(17) C 4 s( 19.77%)p 1.19( 23.62%)d 2.86( 56.61%) 123. (0.00002) RY*(18) C 4 s( 0.00%)p 1.00( 26.49%)d 2.77( 73.51%) 124. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 1.58%)d62.34( 98.42%) 125. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 99.37%)d 0.01( 0.63%) 126. (0.00000) RY*(21) C 4 s( 89.24%)p 0.12( 10.27%)d 0.01( 0.49%) 127. (0.00000) RY*(22) C 4 s( 6.84%)p 0.48( 3.25%)d13.14( 89.90%) 128. (0.01968) RY*( 1) C 5 s( 5.78%)p16.29( 94.07%)d 0.03( 0.16%) -0.0000 0.0155 0.2392 -0.0157 -0.0085 -0.0700 -0.9553 0.0245 -0.0279 0.0111 0.1458 0.0208 -0.0078 -0.0000 -0.0000 -0.0000 0.0000 -0.0376 0.0078 0.0000 -0.0000 0.0000 0.0000 -0.0069 0.0024 -0.0062 -0.0033 129. (0.00537) RY*( 2) C 5 s( 6.84%)p11.35( 77.68%)d 2.26( 15.48%) 0.0000 0.0258 0.2601 0.0077 -0.0051 0.0043 -0.0847 0.0246 -0.0122 -0.0092 -0.8743 -0.0655 -0.0062 0.0000 0.0000 0.0000 -0.0000 0.3607 -0.0882 0.0000 -0.0000 0.0000 0.0000 0.0946 0.0645 0.0590 0.0184 130. (0.00326) RY*( 3) C 5 s( 0.00%)p 1.00( 9.29%)d 9.77( 90.71%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0378 0.0052 -0.2869 0.0953 0.0000 -0.0000 0.8353 0.1525 -0.4037 -0.1524 -0.0000 -0.0000 -0.0000 0.0000 131. (0.00299) RY*( 4) C 5 s( 3.02%)p 5.20( 15.72%)d26.90( 81.26%) 0.0000 0.0002 0.1695 -0.0358 -0.0140 -0.0089 0.0316 -0.0484 0.0237 0.0378 -0.3058 0.1883 0.1509 0.0000 -0.0000 -0.0000 0.0000 -0.8280 0.1455 0.0000 -0.0000 0.0000 0.0000 0.2746 0.0398 -0.1653 -0.0382 132. (0.00128) RY*( 5) C 5 s( 0.00%)p 1.00( 12.29%)d 7.14( 87.71%) -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0345 -0.3107 -0.0770 0.1387 0.0000 -0.0000 0.3979 -0.0105 0.7859 0.3179 -0.0000 -0.0000 -0.0000 0.0000 133. (0.00091) RY*( 6) C 5 s( 14.63%)p 1.10( 16.10%)d 4.73( 69.27%) -0.0000 -0.0132 0.3557 0.1391 0.0157 0.0141 0.1040 0.0344 0.2070 -0.0177 0.2674 -0.1797 -0.0426 -0.0000 -0.0000 0.0000 0.0000 0.1523 -0.0138 0.0000 0.0000 -0.0000 -0.0000 0.7894 -0.0330 0.1173 0.1771 134. (0.00056) RY*( 7) C 5 s( 70.00%)p 0.17( 11.59%)d 0.26( 18.41%) -0.0000 -0.0030 0.8278 -0.0937 -0.0770 -0.0230 0.2430 -0.0762 -0.0992 -0.0195 0.1707 -0.0154 -0.1048 -0.0000 0.0000 0.0000 -0.0000 -0.0264 0.0277 -0.0000 0.0000 -0.0000 -0.0000 -0.4164 0.0923 -0.0192 0.0175 135. (0.00028) RY*( 8) C 5 s( 13.37%)p 4.73( 63.28%)d 1.75( 23.35%) -0.0000 0.0008 -0.1133 0.3469 -0.0237 -0.0114 -0.0431 -0.2630 -0.2702 0.0043 -0.0903 -0.4982 -0.4819 0.0000 0.0000 -0.0000 -0.0000 -0.2746 0.0639 -0.0000 -0.0000 0.0000 0.0000 -0.0755 0.0504 0.2547 0.2843 136. (0.00020) RY*( 9) C 5 s( 0.00%)p 1.00( 88.86%)d 0.13( 11.14%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0033 -0.5144 0.6203 0.4891 -0.0000 0.0000 0.0477 -0.0333 -0.1318 -0.3011 -0.0000 0.0000 0.0000 0.0000 137. (0.00015) RY*(10) C 5 s( 8.51%)p 3.70( 31.51%)d 7.05( 59.98%) -0.0000 0.0063 0.0162 0.0872 0.2778 -0.0026 0.0155 0.4140 0.0478 -0.0024 -0.0089 0.3683 0.0736 -0.0000 0.0000 -0.0000 -0.0000 -0.1184 -0.0974 0.0000 0.0000 0.0000 0.0000 -0.1303 0.1327 0.5853 0.4463 138. (0.00008) RY*(11) C 5 s( 48.25%)p 0.88( 42.45%)d 0.19( 9.30%) 139. (0.00005) RY*(12) C 5 s( 25.23%)p 2.29( 57.78%)d 0.67( 17.00%) 140. (0.00003) RY*(13) C 5 s( 10.24%)p 3.96( 40.51%)d 4.81( 49.25%) 141. (0.00003) RY*(14) C 5 s( 0.00%)p 1.00( 75.10%)d 0.33( 24.90%) 142. (0.00000) RY*(15) C 5 s( 65.88%)p 0.18( 12.09%)d 0.33( 22.03%) 143. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 5.98%)d15.71( 94.02%) 144. (0.00001) RY*(17) C 5 s( 0.00%)p 1.00( 96.81%)d 0.03( 3.19%) 145. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 11.84%)d 7.45( 88.16%) 146. (0.00001) RY*(19) C 5 s( 0.83%)p99.99( 92.10%)d 8.55( 7.07%) 147. (0.00001) RY*(20) C 5 s( 6.82%)p 0.76( 5.21%)d12.91( 87.98%) 148. (0.00001) RY*(21) C 5 s( 1.16%)p34.06( 39.61%)d50.92( 59.22%) 149. (0.00001) RY*(22) C 5 s( 19.48%)p 0.03( 0.62%)d 4.10( 79.90%) 150. (0.00239) RY*( 1) O 6 s( 4.42%)p20.70( 91.42%)d 0.94( 4.16%) 0.0000 0.0015 0.2058 -0.0422 0.0036 0.0079 -0.1327 0.0847 0.0533 -0.0155 0.9397 0.0560 -0.0053 0.0000 -0.0000 0.0000 -0.0000 0.0704 -0.1414 0.0000 0.0000 0.0000 0.0000 -0.1077 0.0653 0.0257 -0.0133 151. (0.00144) RY*( 2) O 6 s( 0.00%)p 1.00( 93.86%)d 0.07( 6.14%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0029 0.9646 0.0902 0.0036 -0.0000 -0.0000 0.1675 -0.1818 0.0020 -0.0157 -0.0000 0.0000 0.0000 0.0000 152. (0.00076) RY*( 3) O 6 s( 56.36%)p 0.71( 40.23%)d 0.06( 3.41%) -0.0000 -0.0014 0.7441 0.0994 -0.0034 -0.0005 -0.4986 0.1448 0.1882 0.0095 -0.2583 0.1746 -0.0061 0.0000 -0.0000 0.0000 -0.0000 -0.1386 0.0474 0.0000 0.0000 0.0000 0.0000 -0.1107 0.0113 -0.0129 0.0076 153. (0.00034) RY*( 4) O 6 s( 19.82%)p 1.33( 26.42%)d 2.71( 53.76%) 0.0000 0.0009 0.4286 -0.1204 -0.0001 -0.0006 0.4809 0.0955 -0.0248 -0.0388 -0.1271 -0.0719 -0.0172 0.0000 -0.0000 0.0000 -0.0000 0.6809 -0.2265 0.0000 0.0000 0.0000 0.0000 -0.0565 0.0622 -0.1186 0.0386 154. (0.00021) RY*( 5) O 6 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0170 -0.0510 -0.0338 0.0223 0.0000 0.0000 0.1846 -0.0879 0.9546 -0.2058 -0.0000 0.0000 0.0000 0.0000 155. (0.00019) RY*( 6) O 6 s( 12.64%)p 3.69( 46.60%)d 3.23( 40.76%) -0.0000 0.0013 0.2659 -0.2355 0.0146 -0.0117 0.5472 0.3749 0.0542 0.0319 0.0793 -0.0012 0.1250 -0.0000 -0.0000 0.0000 -0.0000 -0.5284 0.2363 -0.0000 -0.0000 -0.0000 -0.0000 0.2659 -0.0061 -0.0283 -0.0324 156. (0.00014) RY*( 7) O 6 s( 5.11%)p 4.63( 23.69%)d13.92( 71.20%) 0.0000 0.0236 -0.0133 0.2243 0.0102 0.0679 0.3329 -0.0990 0.3210 0.0099 -0.0264 -0.0753 0.0467 0.0000 0.0000 -0.0000 0.0000 -0.2183 -0.0324 -0.0000 -0.0000 -0.0000 -0.0000 -0.7906 -0.0262 0.1827 0.0644 157. (0.00008) RY*( 8) O 6 s( 2.82%)p33.85( 95.60%)d 0.56( 1.57%) 158. (0.00005) RY*( 9) O 6 s( 0.00%)p 1.00( 84.27%)d 0.19( 15.73%) 159. (0.00003) RY*(10) O 6 s( 11.95%)p 7.06( 84.38%)d 0.31( 3.68%) 160. (0.00003) RY*(11) O 6 s( 1.13%)p17.67( 19.98%)d69.76( 78.89%) 161. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 162. (0.00000) RY*(13) O 6 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.01%) 163. (0.00000) RY*(14) O 6 s( 0.05%)p23.59( 1.27%)d99.99( 98.68%) 164. (0.00000) RY*(15) O 6 s( 0.00%)p 1.00( 11.37%)d 7.79( 88.63%) 165. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 10.43%)d 8.59( 89.57%) 166. (0.00000) RY*(17) O 6 s( 0.08%)p99.99( 94.19%)d71.76( 5.73%) 167. (0.00000) RY*(18) O 6 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 168. (0.00001) RY*(19) O 6 s( 2.60%)p27.13( 70.46%)d10.37( 26.94%) 169. (0.00000) RY*(20) O 6 s( 0.12%)p 3.55( 0.42%)d99.99( 99.46%) 170. (0.00001) RY*(21) O 6 s( 83.06%)p 0.06( 5.15%)d 0.14( 11.79%) 171. (0.00000) RY*(22) O 6 s( 0.02%)p48.14( 0.98%)d99.99( 99.00%) 172. (0.00524) RY*( 1) O 7 s( 35.20%)p 1.71( 60.22%)d 0.13( 4.58%) -0.0000 0.0028 0.5933 -0.0029 0.0012 -0.0155 0.7149 -0.0569 0.0413 -0.0175 -0.2580 -0.1378 0.0020 0.0000 -0.0000 -0.0000 -0.0000 0.1078 0.0169 -0.0000 0.0000 0.0000 -0.0000 0.1769 0.0376 0.0297 0.0178 173. (0.00276) RY*( 2) O 7 s( 0.00%)p 1.00( 95.40%)d 0.05( 4.60%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0029 0.8915 -0.3990 -0.0008 0.0000 0.0000 0.1570 0.0097 0.1456 0.0021 -0.0000 -0.0000 0.0000 0.0000 174. (0.00171) RY*( 3) O 7 s( 0.98%)p98.21( 96.04%)d 3.05( 2.98%) 0.0000 0.0038 0.0852 0.0500 -0.0023 -0.0010 -0.4267 -0.1003 0.0028 -0.0135 -0.7885 -0.3805 0.0386 0.0000 -0.0000 -0.0000 -0.0000 0.1250 0.0037 -0.0000 0.0000 0.0000 -0.0000 -0.0999 -0.0514 -0.0394 -0.0036 175. (0.00088) RY*( 4) O 7 s( 48.44%)p 0.96( 46.66%)d 0.10( 4.91%) -0.0000 0.0042 0.6841 -0.1273 -0.0097 -0.0116 -0.4368 -0.2718 0.1018 0.0062 0.4215 -0.0999 -0.0613 -0.0000 0.0000 0.0000 0.0000 0.0992 0.0714 0.0000 -0.0000 -0.0000 0.0000 -0.1689 0.0223 -0.0665 0.0262 176. (0.00057) RY*( 5) O 7 s( 20.37%)p 3.29( 67.07%)d 0.62( 12.56%) -0.0000 -0.0066 0.2957 0.3408 -0.0091 -0.0031 -0.1348 0.6929 -0.0631 0.0055 -0.0678 0.3623 0.1804 0.0000 -0.0000 -0.0000 -0.0000 0.2074 -0.0385 0.0000 -0.0000 -0.0000 0.0000 -0.0998 -0.0314 -0.2592 0.0544 177. (0.00044) RY*( 6) O 7 s( 0.71%)p99.99( 90.40%)d12.50( 8.89%) 0.0000 0.0074 0.0618 -0.0535 0.0194 0.0025 -0.0776 -0.4607 -0.1082 0.0074 -0.2520 0.7800 0.0460 -0.0000 0.0000 0.0000 0.0000 0.2148 -0.0458 0.0000 -0.0000 -0.0000 0.0000 0.0861 -0.0589 0.1650 -0.0506 178. (0.00018) RY*( 7) O 7 s( 0.00%)p 1.00( 5.07%)d18.72( 94.93%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0101 -0.1765 -0.1161 0.0773 -0.0000 -0.0000 -0.1579 -0.0643 0.9340 0.2187 0.0000 0.0000 -0.0000 -0.0000 179. (0.00012) RY*( 8) O 7 s( 35.25%)p 1.23( 43.51%)d 0.60( 21.25%) 0.0000 0.0090 0.0353 0.5920 0.0261 0.0052 -0.0864 -0.2317 -0.3916 -0.0012 0.1895 -0.2167 0.3711 -0.0000 0.0000 0.0000 0.0000 0.0146 -0.2161 0.0000 -0.0000 -0.0000 0.0000 0.3684 -0.0253 0.1249 -0.1165 180. (0.00008) RY*( 9) O 7 s( 7.62%)p 1.42( 10.80%)d10.70( 81.58%) 181. (0.00004) RY*(10) O 7 s( 0.00%)p 1.00( 65.20%)d 0.53( 34.80%) 182. (0.00003) RY*(11) O 7 s( 17.94%)p 1.36( 24.47%)d 3.21( 57.59%) 183. (0.00001) RY*(12) O 7 s( 13.67%)p 0.49( 6.71%)d 5.82( 79.62%) 184. (0.00000) RY*(13) O 7 s( 10.28%)p 8.25( 84.82%)d 0.48( 4.90%) 185. (0.00000) RY*(14) O 7 s( 1.21%)p 2.72( 3.30%)d78.79( 95.49%) 186. (0.00001) RY*(15) O 7 s( 0.00%)p 1.00( 30.69%)d 2.26( 69.31%) 187. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 4.12%)d23.25( 95.88%) 188. (0.00000) RY*(17) O 7 s( 99.64%)p 0.00( 0.03%)d 0.00( 0.33%) 189. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 190. (0.00000) RY*(19) O 7 s( 8.17%)p 7.80( 63.67%)d 3.45( 28.16%) 191. (0.00001) RY*(20) O 7 s( 0.27%)p 6.94( 1.87%)d99.99( 97.86%) 192. (0.00000) RY*(21) O 7 s( 0.00%)p 1.00( 99.38%)d 0.01( 0.62%) 193. (0.00000) RY*(22) O 7 s( 0.23%)p 2.78( 0.63%)d99.99( 99.14%) 194. (0.00375) RY*( 1) C 8 s( 29.91%)p 1.97( 58.78%)d 0.38( 11.31%) -0.0000 0.0025 0.5455 -0.0382 -0.0066 0.0362 -0.4024 -0.0844 -0.0070 0.0155 0.6345 -0.0737 -0.0954 0.0000 0.0000 0.0000 0.0000 0.1882 -0.0173 -0.0000 -0.0000 -0.0000 0.0000 0.2582 -0.0523 0.0876 -0.0184 195. (0.00216) RY*( 2) C 8 s( 19.22%)p 3.33( 64.02%)d 0.87( 16.75%) -0.0000 0.0139 0.4271 0.0975 -0.0112 0.0424 0.7565 -0.0927 -0.2045 0.0201 -0.0949 -0.0797 -0.0027 0.0000 0.0000 0.0000 0.0000 0.2698 -0.1221 -0.0000 -0.0000 -0.0000 0.0000 0.1671 -0.1137 0.1580 -0.1182 196. (0.00185) RY*( 3) C 8 s( 0.00%)p 1.00( 71.82%)d 0.39( 28.18%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0321 0.7911 0.1747 0.2466 -0.0000 0.0000 -0.2921 -0.2773 -0.3265 0.1139 0.0000 -0.0000 0.0000 -0.0000 197. (0.00105) RY*( 4) C 8 s( 8.13%)p 6.63( 53.86%)d 4.68( 38.02%) -0.0000 -0.0039 0.2777 0.0629 0.0143 0.0267 -0.3664 0.1823 -0.2106 -0.0075 -0.5558 0.1292 0.0174 0.0000 0.0000 0.0000 0.0000 0.0250 0.1092 -0.0000 -0.0000 -0.0000 0.0000 0.2084 0.3209 0.4200 -0.2118 198. (0.00097) RY*( 5) C 8 s( 1.61%)p19.11( 30.69%)d42.14( 67.70%) 0.0000 0.0013 0.1197 -0.0417 -0.0022 -0.0020 -0.1759 0.0737 -0.0297 -0.0518 -0.1234 -0.4403 0.2407 -0.0000 -0.0000 -0.0000 -0.0000 0.5402 -0.1083 0.0000 0.0000 0.0000 -0.0000 -0.5956 0.0710 -0.1026 -0.0557 199. (0.00080) RY*( 6) C 8 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0044 0.4191 -0.4291 0.0127 -0.0000 0.0000 -0.1187 0.1874 0.7658 0.0657 0.0000 -0.0000 0.0000 -0.0000 200. (0.00030) RY*( 7) C 8 s( 35.22%)p 1.34( 47.18%)d 0.50( 17.60%) -0.0000 -0.0011 0.0602 0.5904 -0.0090 -0.0047 -0.1250 -0.1930 -0.3647 0.0047 -0.0148 -0.2404 0.4773 -0.0000 -0.0000 -0.0000 -0.0000 -0.2979 0.0108 0.0000 0.0000 0.0000 -0.0000 0.1242 -0.0827 -0.2339 0.1010 201. (0.00016) RY*( 8) C 8 s( 0.00%)p 1.00( 41.71%)d 1.40( 58.29%) -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0143 -0.0079 0.6453 -0.0193 -0.0000 0.0000 -0.3136 0.0293 0.3613 -0.5943 0.0000 -0.0000 0.0000 -0.0000 202. (0.00017) RY*( 9) C 8 s( 31.06%)p 0.87( 26.95%)d 1.35( 41.99%) -0.0000 0.0039 0.4682 -0.3024 -0.0013 0.0149 0.0489 0.4821 -0.0439 0.0047 -0.1044 -0.1466 -0.0076 0.0000 0.0000 0.0000 0.0000 -0.5134 0.0077 -0.0000 -0.0000 -0.0000 0.0000 -0.2013 -0.2272 -0.1371 0.2128 203. (0.00008) RY*(10) C 8 s( 20.54%)p 3.10( 63.63%)d 0.77( 15.83%) 204. (0.00003) RY*(11) C 8 s( 0.00%)p 1.00( 16.45%)d 5.08( 83.55%) 205. (0.00004) RY*(12) C 8 s( 4.25%)p 6.97( 29.63%)d15.56( 66.12%) 206. (0.00001) RY*(13) C 8 s( 34.44%)p 1.40( 48.11%)d 0.51( 17.46%) 207. (0.00000) RY*(14) C 8 s( 1.28%)p 2.44( 3.12%)d74.60( 95.60%) 208. (0.00000) RY*(15) C 8 s( 0.00%)p 1.00( 26.55%)d 2.77( 73.45%) 209. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 8.46%)d10.82( 91.54%) 210. (0.00000) RY*(17) C 8 s( 10.49%)p 8.05( 84.40%)d 0.49( 5.12%) 211. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 212. (0.00000) RY*(19) C 8 s( 6.53%)p10.78( 70.38%)d 3.54( 23.09%) 213. (0.00000) RY*(20) C 8 s( 94.98%)p 0.05( 4.65%)d 0.00( 0.37%) 214. (0.00000) RY*(21) C 8 s( 1.46%)p 9.42( 13.79%)d57.88( 84.74%) 215. (0.00000) RY*(22) C 8 s( 0.62%)p 2.49( 1.54%)d99.99( 97.85%) 216. (0.00225) RY*( 1) C 9 s( 10.21%)p 8.48( 86.55%)d 0.32( 3.24%) -0.0000 -0.0007 0.3194 0.0054 0.0005 -0.0156 0.3662 0.1232 0.0395 0.0052 0.8443 0.0096 -0.0393 -0.0000 -0.0000 0.0000 -0.0000 0.0605 -0.0415 -0.0000 -0.0000 -0.0000 0.0000 0.0231 0.1459 -0.0152 0.0704 217. (0.00075) RY*( 2) C 9 s( 0.00%)p 1.00( 79.74%)d 0.25( 20.26%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0246 0.8647 0.1885 0.1166 -0.0000 -0.0000 0.3958 0.1341 -0.0990 -0.1350 -0.0000 -0.0000 -0.0000 -0.0000 218. (0.00047) RY*( 3) C 9 s( 33.13%)p 1.93( 64.04%)d 0.09( 2.83%) -0.0000 -0.0025 0.3567 0.4515 -0.0126 -0.0148 -0.6012 0.1803 0.3759 0.0134 0.0804 0.0542 -0.3087 -0.0000 -0.0000 0.0000 -0.0000 -0.0760 0.0656 -0.0000 -0.0000 -0.0000 0.0000 0.1116 -0.0356 0.0435 -0.0505 219. (0.00022) RY*( 4) C 9 s( 39.82%)p 1.30( 51.79%)d 0.21( 8.38%) 0.0000 0.0038 -0.1078 0.6217 0.0057 0.0147 0.5905 0.2605 0.1254 -0.0211 -0.2846 0.0136 -0.0621 0.0000 0.0000 -0.0000 0.0000 -0.1618 0.0234 0.0000 0.0000 0.0000 -0.0000 0.1786 0.1076 -0.0879 0.0772 220. (0.00011) RY*( 5) C 9 s( 19.35%)p 0.91( 17.61%)d 3.26( 63.04%) -0.0000 0.0038 -0.2698 0.3455 0.0360 0.0020 -0.1462 0.1190 -0.1834 0.0246 0.1163 -0.3043 -0.0138 0.0000 0.0000 -0.0000 0.0000 0.6382 -0.3204 0.0000 0.0000 0.0000 -0.0000 -0.1645 -0.1554 -0.2526 0.0743 221. (0.00011) RY*( 6) C 9 s( 0.00%)p 1.00( 35.68%)d 1.80( 64.32%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0084 -0.2549 0.5321 -0.0928 -0.0000 -0.0000 0.1869 0.3322 0.5229 -0.4738 -0.0000 -0.0000 -0.0000 -0.0000 222. (0.00003) RY*( 7) C 9 s( 0.00%)p 1.00( 34.65%)d 1.89( 65.35%) 223. (0.00004) RY*( 8) C 9 s( 5.68%)p 4.36( 24.74%)d12.26( 69.59%) 224. (0.00001) RY*( 9) C 9 s( 3.63%)p25.48( 92.45%)d 1.08( 3.92%) 225. (0.00000) RY*(10) C 9 s( 11.99%)p 7.22( 86.64%)d 0.11( 1.36%) 226. (0.00000) RY*(11) C 9 s( 17.35%)p 4.06( 70.38%)d 0.71( 12.27%) 227. (0.00000) RY*(12) C 9 s( 0.00%)p 1.00( 91.39%)d 0.09( 8.61%) 228. (0.00001) RY*(13) C 9 s( 43.33%)p 0.52( 22.71%)d 0.78( 33.96%) 229. (0.00000) RY*(14) C 9 s( 4.95%)p 0.29( 1.42%)d18.92( 93.63%) 230. (0.00000) RY*(15) C 9 s( 0.00%)p 1.00( 17.22%)d 4.81( 82.78%) 231. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 39.22%)d 1.55( 60.78%) 232. (0.00000) RY*(17) C 9 s( 99.65%)p 0.00( 0.16%)d 0.00( 0.19%) 233. (0.00000) RY*(18) C 9 s( 0.00%)p 1.00( 2.24%)d43.67( 97.76%) 234. (0.00001) RY*(19) C 9 s( 5.18%)p13.75( 71.25%)d 4.55( 23.57%) 235. (0.00000) RY*(20) C 9 s( 0.47%)p11.08( 5.23%)d99.99( 94.30%) 236. (0.00000) RY*(21) C 9 s( 4.44%)p 0.85( 3.77%)d20.68( 91.79%) 237. (0.00000) RY*(22) C 9 s( 0.79%)p 2.00( 1.58%)d99.99( 97.64%) 238. (0.00054) RY*( 1) H 10 s( 92.21%)p 0.08( 7.79%) -0.0039 0.9601 0.0192 -0.0886 0.2646 0.0000 239. (0.00015) RY*( 2) H 10 s( 46.12%)p 1.17( 53.88%) -0.0002 -0.1268 0.6672 -0.7134 0.1729 -0.0000 240. (0.00010) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 241. (0.00006) RY*( 4) H 10 s( 54.57%)p 0.83( 45.43%) 242. (0.00001) RY*( 5) H 10 s( 7.13%)p13.03( 92.87%) 243. (0.00096) RY*( 1) H 11 s( 98.00%)p 0.02( 2.00%) -0.0030 0.9899 0.0007 -0.0999 0.0825 0.0568 244. (0.00019) RY*( 2) H 11 s( 76.11%)p 0.31( 23.89%) 0.0019 -0.0137 0.8723 -0.2922 0.0692 -0.3857 245. (0.00011) RY*( 3) H 11 s( 0.89%)p99.99( 99.11%) -0.0003 0.0845 0.0418 -0.0221 -0.9928 -0.0699 246. (0.00008) RY*( 4) H 11 s( 20.44%)p 3.89( 79.56%) 247. (0.00004) RY*( 5) H 11 s( 4.59%)p20.81( 95.41%) 248. (0.00096) RY*( 1) H 12 s( 98.00%)p 0.02( 2.00%) -0.0030 0.9899 0.0007 -0.0999 0.0825 -0.0568 249. (0.00019) RY*( 2) H 12 s( 76.11%)p 0.31( 23.89%) 0.0019 -0.0137 0.8723 -0.2922 0.0692 0.3857 250. (0.00011) RY*( 3) H 12 s( 0.89%)p99.99( 99.11%) -0.0003 0.0845 0.0418 -0.0221 -0.9928 0.0699 251. (0.00008) RY*( 4) H 12 s( 20.44%)p 3.89( 79.56%) 252. (0.00004) RY*( 5) H 12 s( 4.59%)p20.81( 95.41%) 253. (0.00130) RY*( 1) H 13 s( 96.86%)p 0.03( 3.14%) -0.0044 0.9840 0.0136 0.0815 -0.1568 -0.0144 254. (0.00029) RY*( 2) H 13 s( 66.45%)p 0.50( 33.55%) -0.0011 -0.0964 0.8095 0.4044 -0.3456 0.2291 255. (0.00009) RY*( 3) H 13 s( 23.97%)p 3.17( 76.03%) 256. (0.00004) RY*( 4) H 13 s( 6.75%)p13.82( 93.25%) 257. (0.00003) RY*( 5) H 13 s( 6.01%)p15.63( 93.99%) 258. (0.00130) RY*( 1) H 14 s( 96.86%)p 0.03( 3.14%) -0.0044 0.9840 0.0136 0.0815 -0.1568 0.0144 259. (0.00029) RY*( 2) H 14 s( 66.45%)p 0.50( 33.55%) -0.0011 -0.0964 0.8095 0.4044 -0.3456 -0.2291 260. (0.00009) RY*( 3) H 14 s( 23.97%)p 3.17( 76.03%) 261. (0.00004) RY*( 4) H 14 s( 6.75%)p13.82( 93.25%) 262. (0.00003) RY*( 5) H 14 s( 6.01%)p15.63( 93.99%) 263. (0.00118) RY*( 1) H 15 s( 99.95%)p 0.00( 0.05%) -0.0029 0.9997 0.0004 -0.0125 0.0184 0.0000 264. (0.00023) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 265. (0.00014) RY*( 3) H 15 s( 81.36%)p 0.23( 18.64%) 0.0053 -0.0034 0.9020 0.2606 0.3443 0.0000 266. (0.00008) RY*( 4) H 15 s( 8.10%)p11.34( 91.90%) 267. (0.00006) RY*( 5) H 15 s( 10.63%)p 8.41( 89.37%) 268. (0.00112) RY*( 1) H 16 s(100.00%)p 0.00( 0.00%) -0.0026 1.0000 -0.0013 -0.0008 -0.0033 0.0000 269. (0.00020) RY*( 2) H 16 s( 96.43%)p 0.04( 3.57%) 0.0009 0.0007 0.9820 0.0218 -0.1876 0.0000 270. (0.00018) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 271. (0.00008) RY*( 4) H 16 s( 3.22%)p30.01( 96.78%) 272. (0.00005) RY*( 5) H 16 s( 0.40%)p99.99( 99.60%) 273. (0.00265) RY*( 1) C 17 s( 14.87%)p 4.23( 62.96%)d 1.49( 22.17%) 0.0000 0.0007 0.3614 -0.1344 -0.0028 0.0298 -0.3515 -0.3228 -0.0312 -0.0047 0.0800 0.3428 0.0032 -0.0045 -0.5153 -0.0975 0.0322 0.0640 0.1060 0.2426 0.0294 -0.2039 -0.0067 -0.2200 -0.0360 0.2260 0.0650 274. (0.00224) RY*( 2) C 17 s( 4.03%)p21.45( 86.50%)d 2.35( 9.47%) 0.0000 -0.0006 0.1688 -0.1088 -0.0010 -0.0025 0.4265 -0.1924 -0.0051 -0.0219 0.7385 0.0923 0.0064 -0.0166 0.2768 -0.1040 0.0622 0.1273 0.0764 -0.0058 0.0000 -0.1595 -0.0729 -0.1577 0.0119 -0.1274 -0.0257 275. (0.00107) RY*( 3) C 17 s( 13.88%)p 5.59( 77.61%)d 0.61( 8.50%) -0.0000 0.0091 0.3081 0.2067 -0.0324 -0.0003 -0.4741 0.3038 0.0897 -0.0023 0.4928 -0.3920 0.0171 0.0061 -0.1073 0.0380 -0.2029 -0.0615 -0.0182 -0.1113 0.0404 0.2048 -0.1035 0.1130 -0.0090 -0.0193 0.0316 276. (0.00061) RY*( 4) C 17 s( 10.41%)p 7.93( 82.62%)d 0.67( 6.97%) 0.0000 -0.0065 0.3216 0.0256 -0.0043 0.0241 0.5782 0.0284 -0.0030 0.0110 -0.0830 -0.3254 -0.0305 -0.0423 -0.5916 0.1362 0.0795 0.0194 -0.0763 -0.1929 0.0281 0.0209 0.1143 0.0875 0.0435 0.0197 -0.0448 277. (0.00019) RY*( 5) C 17 s( 32.08%)p 0.25( 7.92%)d 1.87( 60.00%) -0.0000 -0.0001 0.0643 0.5627 0.0048 -0.0015 -0.0347 0.0638 0.0321 -0.0126 -0.0761 0.0088 0.1404 0.0006 0.0252 0.1982 -0.0852 0.3708 -0.1395 0.1389 -0.0595 -0.4060 0.2632 -0.1947 -0.0054 -0.3409 0.1785 278. (0.00016) RY*( 6) C 17 s( 4.74%)p 6.87( 32.61%)d13.20( 62.64%) -0.0000 0.0042 0.0607 0.2035 0.0483 0.0004 0.0436 -0.1330 -0.1839 0.0086 0.0669 -0.1440 -0.0352 0.0119 0.1674 0.4603 -0.0783 -0.3073 0.1850 0.3473 -0.2194 -0.0739 0.1696 -0.0123 0.1693 0.3752 -0.3538 279. (0.00016) RY*( 7) C 17 s( 16.68%)p 1.16( 19.33%)d 3.84( 64.00%) -0.0000 -0.0052 0.3381 0.2285 -0.0140 0.0042 0.0879 -0.2127 0.0187 -0.0106 -0.2401 0.0896 -0.1095 0.0024 0.1836 0.1369 -0.0984 0.2463 -0.0886 0.0487 0.0907 0.4766 -0.4977 -0.2507 0.1408 -0.0100 -0.0573 280. (0.00005) RY*( 8) C 17 s( 1.70%)p23.68( 40.18%)d34.26( 58.13%) 281. (0.00005) RY*( 9) C 17 s( 1.55%)p24.67( 38.16%)d38.98( 60.29%) 282. (0.00001) RY*(10) C 17 s( 12.12%)p 3.55( 42.98%)d 3.70( 44.90%) 283. (0.00002) RY*(11) C 17 s( 5.65%)p 6.30( 35.59%)d10.40( 58.75%) 284. (0.00000) RY*(12) C 17 s( 2.62%)p29.08( 76.05%)d 8.16( 21.33%) 285. (0.00001) RY*(13) C 17 s( 0.49%)p99.99( 91.34%)d16.72( 8.17%) 286. (0.00000) RY*(14) C 17 s( 1.40%)p 1.22( 1.70%)d69.40( 96.90%) 287. (0.00000) RY*(15) C 17 s( 98.01%)p 0.01( 0.98%)d 0.01( 1.02%) 288. (0.00000) RY*(16) C 17 s( 1.38%)p 2.89( 4.00%)d68.45( 94.62%) 289. (0.00001) RY*(17) C 17 s( 43.00%)p 0.98( 42.34%)d 0.34( 14.66%) 290. (0.00000) RY*(18) C 17 s( 0.30%)p99.99( 91.63%)d27.17( 8.07%) 291. (0.00000) RY*(19) C 17 s( 19.43%)p 1.76( 34.10%)d 2.39( 46.48%) 292. (0.00000) RY*(20) C 17 s( 1.20%)p 6.42( 7.68%)d76.18( 91.13%) 293. (0.00000) RY*(21) C 17 s( 0.22%)p28.58( 6.43%)d99.99( 93.35%) 294. (0.00000) RY*(22) C 17 s( 14.21%)p 1.25( 17.80%)d 4.79( 67.99%) 295. (0.00323) RY*( 1) H 18 s( 99.98%)p 0.00( 0.02%) -0.0078 0.9999 -0.0002 0.0002 -0.0115 -0.0060 296. (0.00013) RY*( 2) H 18 s( 0.48%)p99.99( 99.52%) 0.0059 -0.0005 0.0691 0.4141 0.3904 -0.8193 297. (0.00011) RY*( 3) H 18 s( 20.54%)p 3.87( 79.46%) 0.0002 -0.0094 0.4531 -0.4705 -0.5864 -0.4790 298. (0.00009) RY*( 4) H 18 s( 77.97%)p 0.28( 22.03%) 299. (0.00005) RY*( 5) H 18 s( 1.05%)p94.02( 98.95%) 300. (0.00034) RY*( 1) H 19 s( 89.27%)p 0.12( 10.73%) -0.0028 0.9448 -0.0020 0.3248 0.0397 -0.0156 301. (0.00016) RY*( 2) H 19 s( 46.14%)p 1.17( 53.86%) 0.0003 0.0106 0.6791 -0.1168 0.7238 -0.0341 302. (0.00011) RY*( 3) H 19 s( 53.44%)p 0.87( 46.56%) -0.0012 -0.0009 0.7310 0.0940 -0.6651 0.1202 303. (0.00006) RY*( 4) H 19 s( 4.59%)p20.79( 95.41%) 304. (0.00003) RY*( 5) H 19 s( 6.59%)p14.17( 93.41%) 305. (0.00065) RY*( 1) H 20 s( 97.56%)p 0.02( 2.44%) 0.0021 0.9877 -0.0034 -0.0788 0.0756 0.1116 306. (0.00017) RY*( 2) H 20 s( 83.92%)p 0.19( 16.08%) -0.0018 0.0156 0.9160 -0.2914 -0.0746 -0.2652 307. (0.00011) RY*( 3) H 20 s( 13.84%)p 6.22( 86.16%) -0.0013 0.0086 0.3720 0.7032 -0.2048 0.5702 308. (0.00005) RY*( 4) H 20 s( 2.01%)p48.71( 97.99%) 309. (0.00004) RY*( 5) H 20 s( 2.69%)p36.21( 97.31%) 310. (0.00065) RY*( 1) H 21 s( 97.56%)p 0.02( 2.44%) 0.0021 0.9877 -0.0034 -0.0788 0.0756 -0.1116 311. (0.00017) RY*( 2) H 21 s( 83.92%)p 0.19( 16.08%) -0.0018 0.0156 0.9160 -0.2914 -0.0746 0.2652 312. (0.00011) RY*( 3) H 21 s( 13.84%)p 6.22( 86.16%) -0.0013 0.0086 0.3720 0.7032 -0.2048 -0.5702 313. (0.00005) RY*( 4) H 21 s( 2.01%)p48.71( 97.99%) 314. (0.00004) RY*( 5) H 21 s( 2.69%)p36.21( 97.31%) 315. (0.00034) RY*( 1) H 22 s( 89.27%)p 0.12( 10.73%) -0.0028 0.9448 -0.0020 0.3248 0.0397 0.0156 316. (0.00016) RY*( 2) H 22 s( 46.14%)p 1.17( 53.86%) 0.0003 0.0106 0.6791 -0.1168 0.7238 0.0341 317. (0.00011) RY*( 3) H 22 s( 53.44%)p 0.87( 46.56%) -0.0012 -0.0009 0.7310 0.0940 -0.6651 -0.1202 318. (0.00006) RY*( 4) H 22 s( 4.59%)p20.79( 95.41%) 319. (0.00003) RY*( 5) H 22 s( 6.59%)p14.17( 93.41%) 320. (0.00323) RY*( 1) H 23 s( 99.98%)p 0.00( 0.02%) -0.0078 0.9999 -0.0002 0.0002 -0.0115 0.0060 321. (0.00013) RY*( 2) H 23 s( 0.48%)p99.99( 99.52%) 0.0059 -0.0005 0.0691 0.4141 0.3904 0.8193 322. (0.00011) RY*( 3) H 23 s( 20.54%)p 3.87( 79.46%) 0.0002 -0.0094 0.4531 -0.4705 -0.5864 0.4790 323. (0.00009) RY*( 4) H 23 s( 77.97%)p 0.28( 22.03%) 324. (0.00005) RY*( 5) H 23 s( 1.05%)p94.02( 98.95%) 325. (0.01344) BD*( 1) C 1 - N 2 ( 61.97%) 0.7872* C 1 s( 24.97%)p 3.00( 74.86%)d 0.01( 0.16%) 0.0003 0.4992 0.0230 0.0037 0.0007 -0.4344 0.0310 -0.0020 -0.0001 -0.1882 -0.0038 0.0074 -0.0012 -0.7229 0.0289 0.0067 -0.0018 0.0108 -0.0017 0.0286 0.0016 0.0120 -0.0006 0.0066 0.0011 0.0228 -0.0004 ( 38.03%) -0.6167* N 2 s( 29.02%)p 2.44( 70.82%)d 0.01( 0.16%) -0.0000 0.5387 0.0037 -0.0004 0.0000 0.4179 0.0014 -0.0068 0.0003 0.1848 -0.0210 0.0005 0.0002 0.7060 -0.0224 -0.0058 0.0009 0.0095 -0.0028 0.0312 0.0016 -0.0085 0.0032 0.0143 0.0006 0.0153 0.0007 326. (0.01092) BD*( 1) C 1 - H 21 ( 40.25%) 0.6345* C 1 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.11%) 0.0001 -0.4955 0.0017 0.0023 0.0003 -0.2190 -0.0025 0.0007 0.0005 -0.8397 -0.0099 -0.0017 0.0007 0.0091 0.0120 -0.0042 0.0012 -0.0129 0.0010 0.0027 -0.0004 0.0037 -0.0010 0.0246 0.0002 0.0163 -0.0006 ( 59.75%) -0.7730* H 21 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0016 0.0001 0.0048 0.0153 0.0027 327. (0.00756) BD*( 1) C 1 - H 22 ( 40.02%) 0.6326* C 1 s( 25.04%)p 2.99( 74.86%)d 0.00( 0.10%) 0.0001 -0.5004 0.0021 0.0002 0.0001 0.5021 0.0130 -0.0011 0.0003 0.1565 0.0090 -0.0031 0.0004 -0.6868 -0.0013 -0.0023 0.0004 -0.0064 -0.0004 0.0270 -0.0002 0.0084 -0.0004 -0.0081 -0.0004 -0.0109 -0.0004 ( 59.98%) -0.7745* H 22 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 0.0002 -0.0074 -0.0017 0.0146 328. (0.02757) BD*( 1) C 1 - H 23 ( 41.07%) 0.6409* C 1 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 -0.5046 0.0103 -0.0005 0.0001 -0.7131 -0.0009 -0.0048 0.0006 0.4831 0.0114 0.0032 0.0010 -0.0439 0.0166 -0.0010 0.0010 0.0243 0.0019 0.0007 -0.0015 0.0028 0.0001 -0.0089 -0.0013 0.0170 0.0001 ( 58.93%) -0.7676* H 23 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0079 0.0001 0.0146 -0.0086 0.0039 329. (0.02366) BD*( 1) N 2 - C 3 ( 38.83%) 0.6232* N 2 s( 29.76%)p 2.35( 70.05%)d 0.01( 0.19%) -0.0000 0.5455 0.0040 -0.0003 -0.0002 -0.3698 0.0265 -0.0005 -0.0001 -0.7502 0.0109 0.0084 0.0011 0.0000 -0.0000 -0.0000 0.0000 0.0190 0.0005 0.0000 0.0000 -0.0000 0.0000 -0.0380 0.0006 -0.0103 -0.0052 ( 61.17%) -0.7821* C 3 s( 29.36%)p 2.40( 70.53%)d 0.00( 0.11%) -0.0001 0.5417 -0.0131 0.0021 -0.0002 0.3697 0.0234 -0.0069 -0.0005 0.7524 -0.0437 -0.0031 -0.0038 0.0000 0.0000 -0.0000 0.0000 0.0270 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0124 0.0063 -0.0129 0.0032 330. (0.01344) BD*( 1) N 2 - C 17 ( 38.03%) 0.6167* N 2 s( 29.02%)p 2.44( 70.82%)d 0.01( 0.16%) 0.0000 -0.5387 -0.0037 0.0004 -0.0000 -0.4179 -0.0014 0.0068 -0.0003 -0.1848 0.0210 -0.0005 -0.0002 0.7060 -0.0224 -0.0058 0.0009 -0.0095 0.0028 0.0312 0.0016 -0.0085 0.0032 -0.0143 -0.0006 -0.0153 -0.0007 ( 61.97%) -0.7872* C 17 s( 24.97%)p 3.00( 74.86%)d 0.01( 0.16%) -0.0003 -0.4992 -0.0230 -0.0037 -0.0007 0.4344 -0.0310 0.0020 0.0001 0.1882 0.0038 -0.0074 0.0012 -0.7229 0.0289 0.0067 -0.0018 -0.0108 0.0017 0.0286 0.0016 0.0120 -0.0006 -0.0066 -0.0011 -0.0228 0.0004 331. (0.02096) BD*( 1) C 3 - C 4 ( 51.24%) 0.7158* C 3 s( 40.46%)p 1.47( 59.41%)d 0.00( 0.13%) 0.0001 0.6357 -0.0207 -0.0058 0.0001 0.4050 0.0028 -0.0015 0.0063 -0.6554 0.0225 0.0039 -0.0031 0.0000 0.0000 -0.0000 0.0000 -0.0259 0.0015 -0.0000 -0.0000 0.0000 -0.0000 -0.0096 0.0015 -0.0213 -0.0089 ( 48.76%) -0.6983* C 4 s( 39.45%)p 1.53( 60.43%)d 0.00( 0.12%) 0.0000 0.6274 0.0292 0.0003 -0.0003 -0.3753 0.0007 0.0068 -0.0025 0.6802 -0.0265 -0.0019 0.0015 0.0000 -0.0000 -0.0000 -0.0000 -0.0195 -0.0096 0.0000 -0.0000 -0.0000 -0.0000 -0.0069 -0.0068 -0.0253 0.0003 332. (0.04362) BD*( 2) C 3 - C 4 ( 54.36%) 0.7373* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9992 0.0313 0.0045 0.0010 0.0000 0.0000 0.0143 -0.0008 -0.0215 -0.0007 0.0000 0.0000 -0.0000 -0.0000 ( 45.64%) -0.6756* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0218 0.0047 0.0034 0.0000 -0.0000 -0.0204 -0.0000 0.0067 0.0090 -0.0000 0.0000 0.0000 0.0000 333. (0.02599) BD*( 1) C 3 - H 16 ( 39.35%) 0.6273* C 3 s( 30.19%)p 2.31( 69.75%)d 0.00( 0.07%) -0.0004 0.5489 0.0243 0.0035 0.0000 -0.8348 -0.0124 -0.0042 0.0010 0.0152 -0.0123 0.0024 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0035 0.0014 -0.0000 -0.0000 0.0000 -0.0000 0.0227 -0.0040 -0.0110 -0.0016 ( 60.65%) -0.7788* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0027 -0.0006 0.0220 0.0040 -0.0000 334. (0.05943) BD*( 1) C 4 - C 5 ( 49.27%) 0.7019* C 4 s( 30.92%)p 2.23( 68.96%)d 0.00( 0.13%) -0.0001 -0.5560 0.0014 -0.0002 -0.0013 0.3948 0.0148 -0.0038 0.0013 0.7303 -0.0123 -0.0005 -0.0033 -0.0000 0.0000 0.0000 0.0000 -0.0248 -0.0057 -0.0000 0.0000 0.0000 0.0000 0.0114 0.0026 0.0222 -0.0010 ( 50.73%) -0.7123* C 5 s( 38.49%)p 1.60( 61.46%)d 0.00( 0.04%) 0.0001 -0.6201 -0.0197 -0.0013 -0.0016 -0.3497 -0.0005 0.0039 -0.0004 -0.7010 -0.0267 0.0111 0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0170 0.0058 0.0000 -0.0000 -0.0000 0.0000 0.0059 -0.0050 -0.0007 -0.0077 335. (0.01668) BD*( 1) C 4 - H 15 ( 39.16%) 0.6258* C 4 s( 29.61%)p 2.38( 70.33%)d 0.00( 0.06%) 0.0003 -0.5437 0.0220 0.0009 0.0010 -0.8377 -0.0025 -0.0008 0.0021 0.0385 -0.0082 -0.0021 -0.0039 -0.0000 0.0000 0.0000 0.0000 -0.0004 0.0012 -0.0000 0.0000 0.0000 0.0000 -0.0126 -0.0125 0.0156 0.0010 ( 60.84%) -0.7800* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0026 -0.0001 0.0199 0.0006 -0.0000 336. (0.02100) BD*( 1) C 5 - O 6 ( 64.98%) 0.8061* C 5 s( 34.18%)p 1.92( 65.73%)d 0.00( 0.09%) 0.0001 0.5839 -0.0284 -0.0024 -0.0024 -0.8000 0.0601 0.0074 0.0026 -0.1167 0.0045 0.0013 -0.0007 -0.0000 -0.0000 0.0000 -0.0000 0.0070 -0.0027 0.0000 -0.0000 -0.0000 0.0000 0.0229 -0.0103 -0.0128 0.0072 ( 35.02%) -0.5918* O 6 s( 41.18%)p 1.42( 58.28%)d 0.01( 0.54%) 0.0000 0.6417 0.0014 -0.0091 -0.0000 0.7578 -0.0162 0.0013 -0.0029 0.0909 -0.0018 0.0012 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0125 0.0012 0.0000 0.0000 0.0000 0.0000 0.0624 0.0041 -0.0359 -0.0024 337. (0.26529) BD*( 2) C 5 - O 6 ( 70.50%) 0.8396* C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9984 0.0266 0.0275 -0.0135 0.0000 -0.0000 -0.0388 0.0019 -0.0073 -0.0030 -0.0000 -0.0000 -0.0000 0.0000 ( 29.50%) -0.5432* O 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9980 -0.0080 0.0053 -0.0027 -0.0000 -0.0000 0.0614 0.0011 0.0059 0.0003 0.0000 -0.0000 -0.0000 -0.0000 338. (0.10248) BD*( 1) C 5 - O 7 ( 68.89%) 0.8300* C 5 s( 27.30%)p 2.66( 72.50%)d 0.01( 0.20%) -0.0000 0.5225 0.0002 0.0011 -0.0011 0.4811 -0.0319 -0.0035 0.0094 -0.7016 0.0093 0.0051 -0.0053 -0.0000 -0.0000 0.0000 -0.0000 -0.0378 0.0115 0.0000 -0.0000 -0.0000 0.0000 -0.0073 0.0034 -0.0190 0.0064 ( 31.11%) -0.5578* O 7 s( 32.09%)p 2.11( 67.83%)d 0.00( 0.08%) -0.0001 0.5665 -0.0044 0.0015 -0.0002 -0.5330 0.0033 0.0022 0.0025 0.6277 -0.0121 -0.0027 0.0008 -0.0000 0.0000 0.0000 0.0000 -0.0230 -0.0046 0.0000 -0.0000 -0.0000 0.0000 0.0051 0.0007 -0.0144 -0.0014 339. (0.03297) BD*( 1) O 7 - C 8 ( 30.52%) 0.5525* O 7 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0001 -0.5328 0.0186 0.0001 -0.0000 0.3441 0.0072 -0.0037 -0.0024 0.7723 -0.0164 -0.0098 0.0025 -0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0040 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0027 0.0126 0.0003 ( 69.48%) -0.8335* C 8 s( 19.65%)p 4.08( 80.08%)d 0.01( 0.27%) -0.0001 -0.4422 0.0306 -0.0020 0.0012 -0.3325 0.0284 -0.0081 0.0026 -0.8300 0.0215 0.0085 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0234 -0.0139 0.0000 0.0000 0.0000 -0.0000 0.0357 0.0004 0.0263 0.0035 340. (0.00720) BD*( 1) C 8 - C 9 ( 49.48%) 0.7034* C 8 s( 30.92%)p 2.23( 68.99%)d 0.00( 0.08%) 0.0000 -0.5551 0.0328 0.0014 -0.0002 -0.6254 0.0010 0.0080 -0.0032 0.5464 -0.0079 -0.0110 0.0007 0.0000 0.0000 0.0000 0.0000 0.0238 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0097 0.0016 0.0131 -0.0005 ( 50.52%) -0.7107* C 9 s( 29.09%)p 2.43( 70.79%)d 0.00( 0.12%) -0.0003 -0.5389 0.0236 -0.0019 0.0000 0.6264 -0.0139 0.0110 -0.0014 -0.5613 0.0089 -0.0079 0.0018 -0.0000 -0.0000 0.0000 -0.0000 0.0286 -0.0028 -0.0000 -0.0000 -0.0000 0.0000 -0.0020 -0.0002 0.0183 -0.0032 341. (0.02089) BD*( 1) C 8 - H 13 ( 40.32%) 0.6350* C 8 s( 24.85%)p 3.02( 75.04%)d 0.00( 0.11%) -0.0000 0.4980 0.0223 0.0001 0.0002 -0.4968 0.0013 -0.0015 0.0008 -0.0644 0.0015 -0.0056 -0.0018 0.7065 0.0152 0.0070 0.0017 -0.0009 0.0018 -0.0242 -0.0023 -0.0036 0.0007 0.0108 -0.0002 0.0202 -0.0008 ( 59.68%) -0.7725* H 13 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0004 0.0126 0.0010 -0.0129 342. (0.02089) BD*( 1) C 8 - H 14 ( 40.32%) 0.6350* C 8 s( 24.85%)p 3.02( 75.04%)d 0.00( 0.11%) -0.0000 0.4980 0.0223 0.0001 0.0002 -0.4968 0.0013 -0.0015 0.0008 -0.0644 0.0015 -0.0056 -0.0018 -0.7065 -0.0152 -0.0070 -0.0017 -0.0009 0.0018 0.0242 0.0023 0.0036 -0.0007 0.0108 -0.0002 0.0202 -0.0008 ( 59.68%) -0.7725* H 14 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0034 -0.0004 0.0126 0.0010 0.0129 343. (0.00429) BD*( 1) C 9 - H 10 ( 39.86%) 0.6313* C 9 s( 23.23%)p 3.30( 76.67%)d 0.00( 0.10%) -0.0001 0.4820 0.0077 -0.0003 0.0003 -0.3176 -0.0142 0.0008 -0.0008 -0.8159 0.0018 0.0057 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0205 0.0009 0.0000 0.0000 0.0000 -0.0000 -0.0149 -0.0028 -0.0176 0.0013 ( 60.14%) -0.7755* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0001 0.0039 0.0163 -0.0000 344. (0.00843) BD*( 1) C 9 - H 11 ( 39.73%) 0.6303* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.5024 0.0050 0.0018 -0.0001 -0.0928 -0.0086 -0.0020 0.0014 0.7066 0.0096 -0.0017 0.0016 -0.0027 -0.0021 0.0241 0.0014 0.0072 -0.0013 -0.0060 -0.0011 -0.0160 -0.0009 ( 60.27%) -0.7763* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0101 0.0009 -0.0125 345. (0.00843) BD*( 1) C 9 - H 12 ( 39.73%) 0.6303* C 9 s( 23.86%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0069 0.0004 0.0001 -0.5024 0.0050 0.0018 -0.0001 -0.0928 -0.0086 -0.0020 0.0014 -0.7066 -0.0096 0.0017 -0.0016 -0.0027 -0.0021 -0.0241 -0.0014 -0.0072 0.0013 -0.0060 -0.0011 -0.0160 -0.0009 ( 60.27%) -0.7763* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0101 0.0009 0.0125 346. (0.02757) BD*( 1) C 17 - H 18 ( 41.07%) 0.6409* C 17 s( 25.47%)p 2.92( 74.43%)d 0.00( 0.10%) 0.0000 -0.5046 0.0103 -0.0005 0.0001 -0.7131 -0.0009 -0.0048 0.0006 0.4831 0.0114 0.0032 0.0010 0.0439 -0.0166 0.0010 -0.0010 0.0243 0.0019 -0.0007 0.0015 -0.0028 -0.0001 -0.0089 -0.0013 0.0170 0.0001 ( 58.93%) -0.7676* H 18 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0079 0.0001 0.0146 -0.0086 -0.0039 347. (0.00756) BD*( 1) C 17 - H 19 ( 40.02%) 0.6326* C 17 s( 25.04%)p 2.99( 74.86%)d 0.00( 0.10%) 0.0001 -0.5004 0.0021 0.0002 0.0001 0.5021 0.0130 -0.0011 0.0003 0.1565 0.0090 -0.0031 0.0004 0.6868 0.0013 0.0023 -0.0004 -0.0064 -0.0004 -0.0270 0.0002 -0.0084 0.0004 -0.0081 -0.0004 -0.0109 -0.0004 ( 59.98%) -0.7745* H 19 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0006 0.0002 -0.0074 -0.0017 -0.0146 348. (0.01092) BD*( 1) C 17 - H 20 ( 40.25%) 0.6345* C 17 s( 24.56%)p 3.07( 75.34%)d 0.00( 0.11%) 0.0001 -0.4955 0.0017 0.0023 0.0003 -0.2190 -0.0025 0.0007 0.0005 -0.8397 -0.0099 -0.0017 0.0007 -0.0091 -0.0120 0.0042 -0.0012 -0.0129 0.0010 -0.0027 0.0004 -0.0037 0.0010 0.0246 0.0002 0.0163 -0.0006 ( 59.75%) -0.7730* H 20 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0016 0.0001 0.0048 0.0153 -0.0027 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 - N 2 146.3 200.9 147.1 204.6 2.2 -- -- -- 2. BD ( 1) C 1 - H 21 90.0 75.3 91.2 75.5 1.2 -- -- -- 3. BD ( 1) C 1 - H 22 36.6 197.0 38.0 197.6 1.5 -- -- -- 4. BD ( 1) C 1 - H 23 85.1 327.0 88.2 325.2 3.6 -- -- -- 5. BD ( 1) N 2 - C 3 90.0 245.2 -- -- -- 90.0 61.2 4.0 6. BD ( 1) N 2 - C 17 146.3 20.9 -- -- -- 32.9 204.6 2.2 7. BD ( 1) C 3 - C 4 90.0 299.8 90.0 303.1 3.3 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 299.8 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 16 90.0 181.1 90.0 179.6 1.5 -- -- -- 10. BD ( 1) C 4 - C 5 90.0 240.7 -- -- -- 90.0 64.2 3.5 12. BD ( 1) C 5 - O 6 90.0 186.7 90.0 188.7 2.0 -- -- -- 13. BD ( 2) C 5 - O 6 90.0 186.7 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - O 7 90.0 310.2 90.0 303.3 6.9 -- -- -- 15. BD ( 1) O 7 - C 8 90.0 246.2 -- -- -- 90.0 68.8 2.6 16. BD ( 1) C 8 - C 9 90.0 318.5 90.0 319.6 1.1 -- -- -- 17. BD ( 1) C 8 - H 13 36.2 188.8 34.5 188.1 1.7 -- -- -- 18. BD ( 1) C 8 - H 14 143.8 188.8 145.5 188.1 1.7 -- -- -- 22. BD ( 1) C 17 - H 18 94.9 327.0 91.8 325.2 3.6 -- -- -- 23. BD ( 1) C 17 - H 19 143.4 197.0 142.0 197.6 1.5 -- -- -- 24. BD ( 1) C 17 - H 20 90.0 75.3 88.8 75.5 1.2 -- -- -- 35. LP ( 1) N 2 -- -- 90.0 139.0 -- -- -- -- 36. LP ( 1) O 6 -- -- 90.0 186.5 -- -- -- -- 37. LP ( 2) O 6 -- -- 90.0 276.7 -- -- -- -- 38. LP ( 1) O 7 -- -- 90.0 6.0 -- -- -- -- 39. LP ( 2) O 7 -- -- 0.0 0.0 -- -- -- -- 337. BD*( 2) C 5 - O 6 90.0 186.7 0.0 0.0 90.0 0.0 0.0 90.0 338. BD*( 1) C 5 - O 7 90.0 310.2 90.0 303.3 6.9 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 85. RY*( 2) C 3 0.67 1.92 0.032 1. BD ( 1) C 1 - N 2 / 86. RY*( 3) C 3 1.01 1.48 0.035 1. BD ( 1) C 1 - N 2 /274. RY*( 2) C 17 0.75 1.59 0.031 1. BD ( 1) C 1 - N 2 /329. BD*( 1) N 2 - C 3 0.75 1.10 0.026 1. BD ( 1) C 1 - N 2 /330. BD*( 1) N 2 - C 17 0.51 1.05 0.021 1. BD ( 1) C 1 - N 2 /332. BD*( 2) C 3 - C 4 2.46 0.74 0.038 1. BD ( 1) C 1 - N 2 /333. BD*( 1) C 3 - H 16 0.64 1.14 0.024 1. BD ( 1) C 1 - N 2 /347. BD*( 1) C 17 - H 19 1.17 1.11 0.032 2. BD ( 1) C 1 - H 21 /329. BD*( 1) N 2 - C 3 3.51 0.91 0.050 3. BD ( 1) C 1 - H 22 /330. BD*( 1) N 2 - C 17 3.51 0.86 0.049 4. BD ( 1) C 1 - H 23 / 62. RY*( 1) N 2 0.60 1.20 0.024 5. BD ( 1) N 2 - C 3 / 41. RY*( 2) C 1 0.61 1.62 0.028 5. BD ( 1) N 2 - C 3 /106. RY*( 1) C 4 1.35 1.99 0.046 5. BD ( 1) N 2 - C 3 /274. RY*( 2) C 17 0.61 1.62 0.028 5. BD ( 1) N 2 - C 3 /325. BD*( 1) C 1 - N 2 0.56 1.08 0.022 5. BD ( 1) N 2 - C 3 /326. BD*( 1) C 1 - H 21 0.96 1.14 0.029 5. BD ( 1) N 2 - C 3 /330. BD*( 1) N 2 - C 17 0.56 1.08 0.022 5. BD ( 1) N 2 - C 3 /331. BD*( 1) C 3 - C 4 1.30 1.38 0.038 5. BD ( 1) N 2 - C 3 /334. BD*( 1) C 4 - C 5 2.03 1.16 0.044 5. BD ( 1) N 2 - C 3 /348. BD*( 1) C 17 - H 20 0.96 1.14 0.029 6. BD ( 1) N 2 - C 17 / 41. RY*( 2) C 1 0.75 1.59 0.031 6. BD ( 1) N 2 - C 17 / 85. RY*( 2) C 3 0.67 1.92 0.032 6. BD ( 1) N 2 - C 17 / 86. RY*( 3) C 3 1.01 1.48 0.035 6. BD ( 1) N 2 - C 17 /325. BD*( 1) C 1 - N 2 0.51 1.05 0.021 6. BD ( 1) N 2 - C 17 /327. BD*( 1) C 1 - H 22 1.17 1.11 0.032 6. BD ( 1) N 2 - C 17 /329. BD*( 1) N 2 - C 3 0.75 1.10 0.026 6. BD ( 1) N 2 - C 17 /332. BD*( 2) C 3 - C 4 2.46 0.74 0.038 6. BD ( 1) N 2 - C 17 /333. BD*( 1) C 3 - H 16 0.64 1.14 0.024 7. BD ( 1) C 3 - C 4 / 62. RY*( 1) N 2 1.73 1.45 0.045 7. BD ( 1) C 3 - C 4 /128. RY*( 1) C 5 2.60 1.94 0.063 7. BD ( 1) C 3 - C 4 /329. BD*( 1) N 2 - C 3 0.76 1.16 0.027 7. BD ( 1) C 3 - C 4 /333. BD*( 1) C 3 - H 16 1.08 1.20 0.032 7. BD ( 1) C 3 - C 4 /334. BD*( 1) C 4 - C 5 1.82 1.19 0.042 7. BD ( 1) C 3 - C 4 /335. BD*( 1) C 4 - H 15 1.77 1.19 0.041 7. BD ( 1) C 3 - C 4 /338. BD*( 1) C 5 - O 7 1.45 1.13 0.037 8. BD ( 2) C 3 - C 4 /132. RY*( 5) C 5 0.83 2.00 0.037 8. BD ( 2) C 3 - C 4 /325. BD*( 1) C 1 - N 2 1.43 0.63 0.027 8. BD ( 2) C 3 - C 4 /326. BD*( 1) C 1 - H 21 0.68 0.69 0.020 8. BD ( 2) C 3 - C 4 /330. BD*( 1) N 2 - C 17 1.43 0.63 0.027 8. BD ( 2) C 3 - C 4 /332. BD*( 2) C 3 - C 4 0.55 0.32 0.012 8. BD ( 2) C 3 - C 4 /337. BD*( 2) C 5 - O 6 19.65 0.29 0.071 8. BD ( 2) C 3 - C 4 /348. BD*( 1) C 17 - H 20 0.68 0.69 0.020 9. BD ( 1) C 3 - H 16 / 62. RY*( 1) N 2 1.14 1.21 0.033 9. BD ( 1) C 3 - H 16 /107. RY*( 2) C 4 2.03 1.58 0.051 9. BD ( 1) C 3 - H 16 /325. BD*( 1) C 1 - N 2 1.50 0.86 0.032 9. BD ( 1) C 3 - H 16 /330. BD*( 1) N 2 - C 17 1.50 0.86 0.032 9. BD ( 1) C 3 - H 16 /331. BD*( 1) C 3 - C 4 0.92 1.16 0.029 9. BD ( 1) C 3 - H 16 /334. BD*( 1) C 4 - C 5 0.66 0.95 0.023 9. BD ( 1) C 3 - H 16 /335. BD*( 1) C 4 - H 15 5.46 0.95 0.064 10. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 3 0.63 1.90 0.031 10. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 3 2.15 1.89 0.057 10. BD ( 1) C 4 - C 5 /150. RY*( 1) O 6 0.91 1.75 0.036 10. BD ( 1) C 4 - C 5 /174. RY*( 3) O 7 0.92 1.64 0.035 10. BD ( 1) C 4 - C 5 /329. BD*( 1) N 2 - C 3 4.35 1.06 0.061 10. BD ( 1) C 4 - C 5 /331. BD*( 1) C 3 - C 4 2.03 1.31 0.046 10. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - O 6 1.81 1.29 0.043 10. BD ( 1) C 4 - C 5 /339. BD*( 1) O 7 - C 8 3.59 0.93 0.052 11. BD ( 1) C 4 - H 15 / 84. RY*( 1) C 3 2.13 1.76 0.055 11. BD ( 1) C 4 - H 15 / 88. RY*( 5) C 3 0.73 2.62 0.039 11. BD ( 1) C 4 - H 15 / 91. RY*( 8) C 3 0.68 4.15 0.048 11. BD ( 1) C 4 - H 15 /129. RY*( 2) C 5 0.72 2.11 0.035 11. BD ( 1) C 4 - H 15 /329. BD*( 1) N 2 - C 3 0.86 0.92 0.025 11. BD ( 1) C 4 - H 15 /331. BD*( 1) C 3 - C 4 1.70 1.17 0.040 11. BD ( 1) C 4 - H 15 /333. BD*( 1) C 3 - H 16 4.45 0.97 0.059 11. BD ( 1) C 4 - H 15 /336. BD*( 1) C 5 - O 6 4.13 1.15 0.061 11. BD ( 1) C 4 - H 15 /338. BD*( 1) C 5 - O 7 0.66 0.89 0.022 12. BD ( 1) C 5 - O 6 /106. RY*( 1) C 4 0.79 2.34 0.038 12. BD ( 1) C 5 - O 6 /128. RY*( 1) C 5 1.58 2.26 0.054 12. BD ( 1) C 5 - O 6 /334. BD*( 1) C 4 - C 5 2.02 1.51 0.050 12. BD ( 1) C 5 - O 6 /335. BD*( 1) C 4 - H 15 0.61 1.51 0.027 13. BD ( 2) C 5 - O 6 /109. RY*( 4) C 4 0.61 1.06 0.023 13. BD ( 2) C 5 - O 6 /332. BD*( 2) C 3 - C 4 3.39 0.42 0.034 13. BD ( 2) C 5 - O 6 /337. BD*( 2) C 5 - O 6 0.85 0.39 0.017 14. BD ( 1) C 5 - O 7 /106. RY*( 1) C 4 1.21 2.16 0.046 14. BD ( 1) C 5 - O 7 /195. RY*( 2) C 8 0.80 2.00 0.036 14. BD ( 1) C 5 - O 7 /216. RY*( 1) C 9 0.59 1.70 0.028 14. BD ( 1) C 5 - O 7 /331. BD*( 1) C 3 - C 4 1.27 1.55 0.040 14. BD ( 1) C 5 - O 7 /336. BD*( 1) C 5 - O 6 0.53 1.53 0.025 14. BD ( 1) C 5 - O 7 /340. BD*( 1) C 8 - C 9 0.88 1.30 0.030 15. BD ( 1) O 7 - C 8 /128. RY*( 1) C 5 1.26 1.99 0.045 15. BD ( 1) O 7 - C 8 /134. RY*( 7) C 5 0.78 2.58 0.040 15. BD ( 1) O 7 - C 8 /334. BD*( 1) C 4 - C 5 2.30 1.23 0.048 15. BD ( 1) O 7 - C 8 /343. BD*( 1) C 9 - H 10 1.13 1.20 0.033 16. BD ( 1) C 8 - C 9 /172. RY*( 1) O 7 1.53 1.41 0.042 16. BD ( 1) C 8 - C 9 /338. BD*( 1) C 5 - O 7 2.10 1.00 0.042 17. BD ( 1) C 8 - H 13 /173. RY*( 2) O 7 0.67 1.39 0.027 17. BD ( 1) C 8 - H 13 /339. BD*( 1) O 7 - C 8 0.64 0.77 0.020 17. BD ( 1) C 8 - H 13 /344. BD*( 1) C 9 - H 11 2.63 0.91 0.044 18. BD ( 1) C 8 - H 14 /173. RY*( 2) O 7 0.67 1.39 0.027 18. BD ( 1) C 8 - H 14 /339. BD*( 1) O 7 - C 8 0.64 0.77 0.020 18. BD ( 1) C 8 - H 14 /345. BD*( 1) C 9 - H 12 2.63 0.91 0.044 19. BD ( 1) C 9 - H 10 /339. BD*( 1) O 7 - C 8 4.27 0.76 0.051 20. BD ( 1) C 9 - H 11 /339. BD*( 1) O 7 - C 8 0.64 0.76 0.020 20. BD ( 1) C 9 - H 11 /341. BD*( 1) C 8 - H 13 2.48 0.89 0.042 21. BD ( 1) C 9 - H 12 /339. BD*( 1) O 7 - C 8 0.64 0.76 0.020 21. BD ( 1) C 9 - H 12 /342. BD*( 1) C 8 - H 14 2.48 0.89 0.042 22. BD ( 1) C 17 - H 18 / 62. RY*( 1) N 2 0.60 1.20 0.024 23. BD ( 1) C 17 - H 19 /325. BD*( 1) C 1 - N 2 3.51 0.86 0.049 24. BD ( 1) C 17 - H 20 /329. BD*( 1) N 2 - C 3 3.51 0.91 0.050 25. CR ( 1) C 1 /311. RY*( 2) H 21 0.53 12.26 0.072 25. CR ( 1) C 1 /329. BD*( 1) N 2 - C 3 0.72 10.45 0.078 25. CR ( 1) C 1 /330. BD*( 1) N 2 - C 17 0.67 10.40 0.075 26. CR ( 1) N 2 / 43. RY*( 4) C 1 1.12 14.98 0.115 26. CR ( 1) N 2 / 84. RY*( 1) C 3 0.85 15.39 0.102 26. CR ( 1) N 2 / 87. RY*( 4) C 3 0.75 15.60 0.097 26. CR ( 1) N 2 /276. RY*( 4) C 17 1.12 14.98 0.115 26. CR ( 1) N 2 /331. BD*( 1) C 3 - C 4 0.51 14.80 0.078 27. CR ( 1) C 3 /106. RY*( 1) C 4 0.63 11.33 0.075 27. CR ( 1) C 3 /107. RY*( 2) C 4 1.71 11.13 0.123 27. CR ( 1) C 3 /268. RY*( 1) H 16 0.51 11.25 0.068 27. CR ( 1) C 3 /325. BD*( 1) C 1 - N 2 0.76 10.42 0.080 27. CR ( 1) C 3 /330. BD*( 1) N 2 - C 17 0.76 10.42 0.080 27. CR ( 1) C 3 /331. BD*( 1) C 3 - C 4 0.80 10.72 0.083 27. CR ( 1) C 3 /334. BD*( 1) C 4 - C 5 0.62 10.50 0.073 27. CR ( 1) C 3 /335. BD*( 1) C 4 - H 15 0.62 10.50 0.072 28. CR ( 1) C 4 / 84. RY*( 1) C 3 0.93 11.27 0.091 28. CR ( 1) C 4 / 85. RY*( 2) C 3 1.98 11.26 0.133 28. CR ( 1) C 4 /129. RY*( 2) C 5 0.93 11.62 0.093 28. CR ( 1) C 4 /134. RY*( 7) C 5 0.50 11.81 0.069 28. CR ( 1) C 4 /329. BD*( 1) N 2 - C 3 0.60 10.44 0.071 28. CR ( 1) C 4 /331. BD*( 1) C 3 - C 4 0.93 10.68 0.090 28. CR ( 1) C 4 /336. BD*( 1) C 5 - O 6 0.77 10.66 0.081 29. CR ( 1) C 5 /107. RY*( 2) C 4 0.63 11.24 0.075 29. CR ( 1) C 5 /339. BD*( 1) O 7 - C 8 1.11 10.44 0.097 30. CR ( 1) O 6 /128. RY*( 1) C 5 6.27 20.02 0.318 30. CR ( 1) O 6 /334. BD*( 1) C 4 - C 5 0.86 19.26 0.117 31. CR ( 1) O 7 /128. RY*( 1) C 5 1.42 20.14 0.152 31. CR ( 1) O 7 /129. RY*( 2) C 5 1.25 20.55 0.143 31. CR ( 1) O 7 /194. RY*( 1) C 8 0.60 20.04 0.098 32. CR ( 1) C 8 /219. RY*( 4) C 9 0.73 10.88 0.080 32. CR ( 1) C 8 /338. BD*( 1) C 5 - O 7 0.75 10.46 0.081 32. CR ( 1) C 8 /339. BD*( 1) O 7 - C 8 1.52 10.36 0.113 33. CR ( 1) C 9 /195. RY*( 2) C 8 0.99 11.11 0.093 34. CR ( 1) C 17 /306. RY*( 2) H 20 0.53 12.26 0.072 34. CR ( 1) C 17 /325. BD*( 1) C 1 - N 2 0.67 10.40 0.075 34. CR ( 1) C 17 /329. BD*( 1) N 2 - C 3 0.72 10.45 0.078 35. LP ( 1) N 2 / 40. RY*( 1) C 1 1.53 1.24 0.040 35. LP ( 1) N 2 / 84. RY*( 1) C 3 1.00 1.50 0.036 35. LP ( 1) N 2 /273. RY*( 1) C 17 1.53 1.24 0.040 35. LP ( 1) N 2 /326. BD*( 1) C 1 - H 21 1.98 0.67 0.033 35. LP ( 1) N 2 /327. BD*( 1) C 1 - H 22 1.27 0.67 0.027 35. LP ( 1) N 2 /328. BD*( 1) C 1 - H 23 8.21 0.65 0.067 35. LP ( 1) N 2 /331. BD*( 1) C 3 - C 4 7.55 0.91 0.076 35. LP ( 1) N 2 /333. BD*( 1) C 3 - H 16 5.63 0.71 0.058 35. LP ( 1) N 2 /346. BD*( 1) C 17 - H 18 8.21 0.65 0.067 35. LP ( 1) N 2 /347. BD*( 1) C 17 - H 19 1.27 0.67 0.027 35. LP ( 1) N 2 /348. BD*( 1) C 17 - H 20 1.98 0.67 0.033 36. LP ( 1) O 6 /128. RY*( 1) C 5 16.47 1.87 0.157 36. LP ( 1) O 6 /129. RY*( 2) C 5 0.90 2.28 0.041 36. LP ( 1) O 6 /146. RY*( 19) C 5 1.61 3.42 0.067 36. LP ( 1) O 6 /334. BD*( 1) C 4 - C 5 2.62 1.12 0.049 36. LP ( 1) O 6 /338. BD*( 1) C 5 - O 7 1.24 1.06 0.033 37. LP ( 2) O 6 /129. RY*( 2) C 5 0.70 1.84 0.033 37. LP ( 2) O 6 /131. RY*( 4) C 5 1.74 3.17 0.069 37. LP ( 2) O 6 /153. RY*( 4) O 6 0.52 1.86 0.029 37. LP ( 2) O 6 /334. BD*( 1) C 4 - C 5 18.45 0.69 0.103 37. LP ( 2) O 6 /338. BD*( 1) C 5 - O 7 34.24 0.62 0.132 37. LP ( 2) O 6 /340. BD*( 1) C 8 - C 9 0.71 0.65 0.020 38. LP ( 1) O 7 /128. RY*( 1) C 5 3.00 1.75 0.065 38. LP ( 1) O 7 /129. RY*( 2) C 5 1.20 2.16 0.046 38. LP ( 1) O 7 /194. RY*( 1) C 8 1.66 1.65 0.047 38. LP ( 1) O 7 /195. RY*( 2) C 8 0.69 1.66 0.030 38. LP ( 1) O 7 /336. BD*( 1) C 5 - O 6 7.24 1.19 0.083 38. LP ( 1) O 7 /340. BD*( 1) C 8 - C 9 0.88 0.96 0.026 38. LP ( 1) O 7 /343. BD*( 1) C 9 - H 10 0.67 0.97 0.023 39. LP ( 2) O 7 /130. RY*( 3) C 5 1.77 2.46 0.062 39. LP ( 2) O 7 /196. RY*( 3) C 8 0.73 1.40 0.030 39. LP ( 2) O 7 /199. RY*( 6) C 8 0.59 1.69 0.030 39. LP ( 2) O 7 /337. BD*( 2) C 5 - O 6 47.04 0.33 0.113 39. LP ( 2) O 7 /341. BD*( 1) C 8 - H 13 4.51 0.71 0.053 39. LP ( 2) O 7 /342. BD*( 1) C 8 - H 14 4.51 0.71 0.053 337. BD*( 2) C 5 - O 6 /130. RY*( 3) C 5 0.97 2.13 0.110 337. BD*( 2) C 5 - O 6 /141. RY*( 14) C 5 0.69 0.94 0.063 337. BD*( 2) C 5 - O 6 /151. RY*( 2) O 6 0.77 0.73 0.058 337. BD*( 2) C 5 - O 6 /164. RY*( 15) O 6 0.57 1.49 0.072 337. BD*( 2) C 5 - O 6 /332. BD*( 2) C 3 - C 4 38.46 0.03 0.074 338. BD*( 1) C 5 - O 7 /129. RY*( 2) C 5 1.00 1.22 0.134 338. BD*( 1) C 5 - O 7 /131. RY*( 4) C 5 0.52 2.55 0.141 338. BD*( 1) C 5 - O 7 /175. RY*( 4) O 7 0.88 0.97 0.115 338. BD*( 1) C 5 - O 7 /329. BD*( 1) N 2 - C 3 0.86 0.03 0.018 338. BD*( 1) C 5 - O 7 /331. BD*( 1) C 3 - C 4 0.75 0.28 0.052 338. BD*( 1) C 5 - O 7 /335. BD*( 1) C 4 - H 15 3.25 0.06 0.053 338. BD*( 1) C 5 - O 7 /340. BD*( 1) C 8 - C 9 1.11 0.02 0.020 338. BD*( 1) C 5 - O 7 /341. BD*( 1) C 8 - H 13 0.52 0.03 0.013 338. BD*( 1) C 5 - O 7 /342. BD*( 1) C 8 - H 14 0.52 0.03 0.013 338. BD*( 1) C 5 - O 7 /343. BD*( 1) C 9 - H 10 1.23 0.03 0.023 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H13NO2) 1. BD ( 1) C 1 - N 2 1.97984 -0.70724 332(v),347(v),86(v),274(v) 329(g),85(v),333(v),330(g) 2. BD ( 1) C 1 - H 21 1.98885 -0.51394 329(v) 3. BD ( 1) C 1 - H 22 1.99039 -0.51549 330(v) 4. BD ( 1) C 1 - H 23 1.99522 -0.51477 62(v) 5. BD ( 1) N 2 - C 3 1.98393 -0.74077 334(v),106(v),331(g),326(v) 348(v),41(v),274(v),325(g) 330(g) 6. BD ( 1) N 2 - C 17 1.97984 -0.70724 332(v),327(v),86(v),41(v) 329(g),85(v),333(v),325(g) 7. BD ( 1) C 3 - C 4 1.98388 -0.76741 128(v),334(g),335(g),62(v) 338(v),333(g),329(g) 8. BD ( 2) C 3 - C 4 1.90268 -0.28998 337(v),325(v),330(v),132(v) 326(r),348(r),332(g) 9. BD ( 1) C 3 - H 16 1.97694 -0.52437 335(v),107(v),325(v),330(v) 62(v),331(g),334(v) 10. BD ( 1) C 4 - C 5 1.97445 -0.67323 329(v),339(v),85(v),331(g) 336(g),174(v),150(v),84(v) 11. BD ( 1) C 4 - H 15 1.97525 -0.53241 333(v),336(v),84(v),331(g) 329(v),88(v),129(v),91(v) 338(v) 12. BD ( 1) C 5 - O 6 1.99580 -1.08616 334(g),128(g),106(v),335(v) 13. BD ( 2) C 5 - O 6 1.98690 -0.38434 332(v),337(g),109(v) 14. BD ( 1) C 5 - O 7 1.99203 -0.91266 331(v),106(v),340(v),195(v) 216(r),336(g) 15. BD ( 1) O 7 - C 8 1.98933 -0.81272 334(v),128(v),343(v),134(v) 16. BD ( 1) C 8 - C 9 1.99103 -0.63812 338(v),172(v) 17. BD ( 1) C 8 - H 13 1.98454 -0.51852 344(v),173(v),339(g) 18. BD ( 1) C 8 - H 14 1.98454 -0.51852 345(v),173(v),339(g) 19. BD ( 1) C 9 - H 10 1.98193 -0.50869 339(v) 20. BD ( 1) C 9 - H 11 1.98805 -0.50776 341(v),339(v) 21. BD ( 1) C 9 - H 12 1.98805 -0.50776 342(v),339(v) 22. BD ( 1) C 17 - H 18 1.99522 -0.51477 62(v) 23. BD ( 1) C 17 - H 19 1.99039 -0.51549 325(v) 24. BD ( 1) C 17 - H 20 1.98885 -0.51394 329(v) 25. CR ( 1) C 1 1.99933 -10.06094 329(v),330(v),311(v) 26. CR ( 1) N 2 1.99946 -14.15816 43(v),276(v),84(v),87(v) 331(v) 27. CR ( 1) C 3 1.99902 -10.07774 107(v),331(g),325(v),330(v) 334(v),106(v),335(v),268(v) 28. CR ( 1) C 4 1.99891 -10.04392 85(v),331(g),84(v),129(v) 336(v),329(v),134(v) 29. CR ( 1) C 5 1.99936 -10.18431 339(v),107(v) 30. CR ( 1) O 6 1.99974 -18.84129 128(v),334(v) 31. CR ( 1) O 7 1.99972 -18.96631 128(v),129(v),194(v) 32. CR ( 1) C 8 1.99921 -10.10497 339(g),338(v),219(v) 33. CR ( 1) C 9 1.99936 -10.03129 195(v) 34. CR ( 1) C 17 1.99933 -10.06094 329(v),325(v),306(v) 35. LP ( 1) N 2 1.88649 -0.27118 328(v),346(v),331(v),333(v) 326(v),348(v),40(v),273(v) 327(v),347(v),84(v) 36. LP ( 1) O 6 1.97918 -0.69604 128(v),334(v),146(v),338(v) 129(v) 37. LP ( 2) O 6 1.84796 -0.26450 338(v),334(v),131(v),340(r) 129(v),153(g) 38. LP ( 1) O 7 1.96675 -0.57819 336(v),128(v),194(v),129(v) 340(v),195(v),343(r) 39. LP ( 2) O 7 1.79155 -0.32885 337(v),341(v),342(v),130(v) 196(v),199(v) 40. RY*( 1) C 1 0.00265 0.97238 41. RY*( 2) C 1 0.00224 0.87841 42. RY*( 3) C 1 0.00107 1.08400 43. RY*( 4) C 1 0.00061 0.82005 44. RY*( 5) C 1 0.00019 1.00532 45. RY*( 6) C 1 0.00016 1.11487 46. RY*( 7) C 1 0.00016 1.00466 47. RY*( 8) C 1 0.00005 2.77647 48. RY*( 9) C 1 0.00005 1.18069 49. RY*( 10) C 1 0.00001 1.25466 50. RY*( 11) C 1 0.00002 1.20378 51. RY*( 12) C 1 0.00000 2.66030 52. RY*( 13) C 1 0.00001 2.28796 53. RY*( 14) C 1 0.00000 2.94192 54. RY*( 15) C 1 0.00000 22.83038 55. RY*( 16) C 1 0.00000 3.35778 56. RY*( 17) C 1 0.00001 0.73911 57. RY*( 18) C 1 0.00000 2.86327 58. RY*( 19) C 1 0.00000 1.78988 59. RY*( 20) C 1 0.00000 3.05328 60. RY*( 21) C 1 0.00000 2.45654 61. RY*( 22) C 1 0.00000 2.52168 62. RY*( 1) N 2 0.00870 0.68111 63. RY*( 2) N 2 0.00162 1.09999 64. RY*( 3) N 2 0.00097 1.36489 65. RY*( 4) N 2 0.00063 1.57459 66. RY*( 5) N 2 0.00049 2.20765 67. RY*( 6) N 2 0.00032 1.64302 68. RY*( 7) N 2 0.00029 3.04872 69. RY*( 8) N 2 0.00016 3.05762 70. RY*( 9) N 2 0.00011 2.44508 71. RY*( 10) N 2 0.00009 2.23709 72. RY*( 11) N 2 0.00007 2.41900 73. RY*( 12) N 2 0.00003 1.64362 74. RY*( 13) N 2 0.00004 2.72937 75. RY*( 14) N 2 0.00001 3.60623 76. RY*( 15) N 2 0.00001 1.77259 77. RY*( 16) N 2 0.00000 4.71038 78. RY*( 17) N 2 0.00000 1.90858 79. RY*( 18) N 2 0.00000 3.84865 80. RY*( 19) N 2 0.00001 4.10086 81. RY*( 20) N 2 0.00001 3.57823 82. RY*( 21) N 2 0.00000 34.93131 83. RY*( 22) N 2 0.00000 3.53070 84. RY*( 1) C 3 0.00605 1.23042 85. RY*( 2) C 3 0.00379 1.21765 86. RY*( 3) C 3 0.00263 0.77326 87. RY*( 4) C 3 0.00078 1.43970 88. RY*( 5) C 3 0.00063 2.09209 89. RY*( 6) C 3 0.00038 1.63618 90. RY*( 7) C 3 0.00021 1.28312 91. RY*( 8) C 3 0.00019 3.62200 92. RY*( 9) C 3 0.00015 1.46054 93. RY*( 10) C 3 0.00013 3.15191 94. RY*( 11) C 3 0.00010 1.37222 95. RY*( 12) C 3 0.00006 1.27314 96. RY*( 13) C 3 0.00005 2.72461 97. RY*( 14) C 3 0.00002 3.65452 98. RY*( 15) C 3 0.00001 1.85894 99. RY*( 16) C 3 0.00002 2.60796 100. RY*( 17) C 3 0.00000 17.21500 101. RY*( 18) C 3 0.00001 2.95636 102. RY*( 19) C 3 0.00000 3.33977 103. RY*( 20) C 3 0.00001 1.61600 104. RY*( 21) C 3 0.00001 2.94639 105. RY*( 22) C 3 0.00000 3.39601 106. RY*( 1) C 4 0.00465 1.24965 107. RY*( 2) C 4 0.00388 1.05660 108. RY*( 3) C 4 0.00119 1.65139 109. RY*( 4) C 4 0.00094 0.67616 110. RY*( 5) C 4 0.00080 0.92841 111. RY*( 6) C 4 0.00041 1.56413 112. RY*( 7) C 4 0.00029 1.92604 113. RY*( 8) C 4 0.00023 1.51945 114. RY*( 9) C 4 0.00017 1.74960 115. RY*( 10) C 4 0.00012 1.67215 116. RY*( 11) C 4 0.00010 0.92680 117. RY*( 12) C 4 0.00009 2.72043 118. RY*( 13) C 4 0.00004 2.57964 119. RY*( 14) C 4 0.00004 2.53990 120. RY*( 15) C 4 0.00005 0.67489 121. RY*( 16) C 4 0.00002 4.59201 122. RY*( 17) C 4 0.00002 2.55936 123. RY*( 18) C 4 0.00002 2.48803 124. RY*( 19) C 4 0.00000 3.25686 125. RY*( 20) C 4 0.00000 2.81922 126. RY*( 21) C 4 0.00000 20.22639 127. RY*( 22) C 4 0.00000 3.33480 128. RY*( 1) C 5 0.01968 1.17388 129. RY*( 2) C 5 0.00537 1.58047 130. RY*( 3) C 5 0.00326 2.12907 131. RY*( 4) C 5 0.00299 2.90596 132. RY*( 5) C 5 0.00128 1.70599 133. RY*( 6) C 5 0.00091 2.48533 134. RY*( 7) C 5 0.00056 1.76542 135. RY*( 8) C 5 0.00028 1.61180 136. RY*( 9) C 5 0.00020 0.63320 137. RY*( 10) C 5 0.00015 3.59057 138. RY*( 11) C 5 0.00008 6.40770 139. RY*( 12) C 5 0.00005 4.13642 140. RY*( 13) C 5 0.00003 3.81212 141. RY*( 14) C 5 0.00003 0.94231 142. RY*( 15) C 5 0.00000 8.96222 143. RY*( 16) C 5 0.00000 2.70858 144. RY*( 17) C 5 0.00001 2.68783 145. RY*( 18) C 5 0.00000 2.80990 146. RY*( 19) C 5 0.00001 2.72387 147. RY*( 20) C 5 0.00001 4.58833 148. RY*( 21) C 5 0.00001 2.41479 149. RY*( 22) C 5 0.00001 3.08857 150. RY*( 1) O 6 0.00239 1.07646 151. RY*( 2) O 6 0.00144 0.73808 152. RY*( 3) O 6 0.00076 2.28581 153. RY*( 4) O 6 0.00034 1.59403 154. RY*( 5) O 6 0.00021 1.66236 155. RY*( 6) O 6 0.00019 1.46165 156. RY*( 7) O 6 0.00014 1.97493 157. RY*( 8) O 6 0.00008 1.95580 158. RY*( 9) O 6 0.00005 1.55122 159. RY*( 10) O 6 0.00003 1.65774 160. RY*( 11) O 6 0.00003 2.53690 161. RY*( 12) O 6 0.00000 4.97052 162. RY*( 13) O 6 0.00000 49.50878 163. RY*( 14) O 6 0.00000 6.24536 164. RY*( 15) O 6 0.00000 1.49011 165. RY*( 16) O 6 0.00000 6.18070 166. RY*( 17) O 6 0.00000 4.98717 167. RY*( 18) O 6 0.00000 6.62372 168. RY*( 19) O 6 0.00001 3.53829 169. RY*( 20) O 6 0.00000 6.91281 170. RY*( 21) O 6 0.00001 1.30757 171. RY*( 22) O 6 0.00000 6.72542 172. RY*( 1) O 7 0.00524 0.77475 173. RY*( 2) O 7 0.00276 0.87374 174. RY*( 3) O 7 0.00171 0.96309 175. RY*( 4) O 7 0.00088 1.33013 176. RY*( 5) O 7 0.00057 1.42310 177. RY*( 6) O 7 0.00044 1.40204 178. RY*( 7) O 7 0.00018 2.54732 179. RY*( 8) O 7 0.00012 3.16465 180. RY*( 9) O 7 0.00008 2.51220 181. RY*( 10) O 7 0.00004 1.29178 182. RY*( 11) O 7 0.00003 2.28298 183. RY*( 12) O 7 0.00001 2.14113 184. RY*( 13) O 7 0.00000 4.48215 185. RY*( 14) O 7 0.00000 7.14123 186. RY*( 15) O 7 0.00001 1.52344 187. RY*( 16) O 7 0.00000 6.57722 188. RY*( 17) O 7 0.00000 49.51782 189. RY*( 18) O 7 0.00000 6.27194 190. RY*( 19) O 7 0.00000 3.82736 191. RY*( 20) O 7 0.00001 7.11059 192. RY*( 21) O 7 0.00000 4.90104 193. RY*( 22) O 7 0.00000 6.94605 194. RY*( 1) C 8 0.00375 1.07462 195. RY*( 2) C 8 0.00216 1.08353 196. RY*( 3) C 8 0.00185 1.07276 197. RY*( 4) C 8 0.00105 1.33893 198. RY*( 5) C 8 0.00097 1.27629 199. RY*( 6) C 8 0.00080 1.36362 200. RY*( 7) C 8 0.00030 2.04179 201. RY*( 8) C 8 0.00016 0.91959 202. RY*( 9) C 8 0.00017 1.55861 203. RY*( 10) C 8 0.00008 0.85304 204. RY*( 11) C 8 0.00003 2.64520 205. RY*( 12) C 8 0.00004 1.41234 206. RY*( 13) C 8 0.00001 2.28707 207. RY*( 14) C 8 0.00000 3.31126 208. RY*( 15) C 8 0.00000 1.65396 209. RY*( 16) C 8 0.00000 2.55485 210. RY*( 17) C 8 0.00000 2.27068 211. RY*( 18) C 8 0.00000 2.78194 212. RY*( 19) C 8 0.00000 1.44217 213. RY*( 20) C 8 0.00000 22.30268 214. RY*( 21) C 8 0.00000 2.33764 215. RY*( 22) C 8 0.00000 3.43131 216. RY*( 1) C 9 0.00225 0.78814 217. RY*( 2) C 9 0.00075 0.96133 218. RY*( 3) C 9 0.00047 1.62888 219. RY*( 4) C 9 0.00022 0.77022 220. RY*( 5) C 9 0.00011 1.26537 221. RY*( 6) C 9 0.00011 1.03717 222. RY*( 7) C 9 0.00003 1.19697 223. RY*( 8) C 9 0.00004 1.57818 224. RY*( 9) C 9 0.00001 2.88589 225. RY*( 10) C 9 0.00000 0.30405 226. RY*( 11) C 9 0.00000 2.23343 227. RY*( 12) C 9 0.00000 2.95347 228. RY*( 13) C 9 0.00001 1.14155 229. RY*( 14) C 9 0.00000 3.27247 230. RY*( 15) C 9 0.00000 2.08618 231. RY*( 16) C 9 0.00000 1.55527 232. RY*( 17) C 9 0.00000 23.17089 233. RY*( 18) C 9 0.00000 3.19338 234. RY*( 19) C 9 0.00001 0.87500 235. RY*( 20) C 9 0.00000 2.26928 236. RY*( 21) C 9 0.00000 1.93701 237. RY*( 22) C 9 0.00000 2.81521 238. RY*( 1) H 10 0.00054 0.89860 239. RY*( 2) H 10 0.00015 1.93698 240. RY*( 3) H 10 0.00010 1.93176 241. RY*( 4) H 10 0.00006 2.07688 242. RY*( 5) H 10 0.00001 2.69485 243. RY*( 1) H 11 0.00096 0.94958 244. RY*( 2) H 11 0.00019 1.92342 245. RY*( 3) H 11 0.00011 2.01993 246. RY*( 4) H 11 0.00008 2.05779 247. RY*( 5) H 11 0.00004 2.63336 248. RY*( 1) H 12 0.00096 0.94958 249. RY*( 2) H 12 0.00019 1.92342 250. RY*( 3) H 12 0.00011 2.01993 251. RY*( 4) H 12 0.00008 2.05779 252. RY*( 5) H 12 0.00004 2.63336 253. RY*( 1) H 13 0.00130 0.74664 254. RY*( 2) H 13 0.00029 2.09853 255. RY*( 3) H 13 0.00009 2.25269 256. RY*( 4) H 13 0.00004 2.71794 257. RY*( 5) H 13 0.00003 2.16056 258. RY*( 1) H 14 0.00130 0.74664 259. RY*( 2) H 14 0.00029 2.09853 260. RY*( 3) H 14 0.00009 2.25269 261. RY*( 4) H 14 0.00004 2.71794 262. RY*( 5) H 14 0.00003 2.16056 263. RY*( 1) H 15 0.00118 1.09435 264. RY*( 2) H 15 0.00023 1.89509 265. RY*( 3) H 15 0.00014 2.08093 266. RY*( 4) H 15 0.00008 2.69271 267. RY*( 5) H 15 0.00006 2.45184 268. RY*( 1) H 16 0.00112 1.17025 269. RY*( 2) H 16 0.00020 1.75070 270. RY*( 3) H 16 0.00018 1.92285 271. RY*( 4) H 16 0.00008 2.56146 272. RY*( 5) H 16 0.00005 2.80998 273. RY*( 1) C 17 0.00265 0.97238 274. RY*( 2) C 17 0.00224 0.87841 275. RY*( 3) C 17 0.00107 1.08400 276. RY*( 4) C 17 0.00061 0.82005 277. RY*( 5) C 17 0.00019 1.00532 278. RY*( 6) C 17 0.00016 1.11487 279. RY*( 7) C 17 0.00016 1.00466 280. RY*( 8) C 17 0.00005 2.77647 281. RY*( 9) C 17 0.00005 1.18069 282. RY*( 10) C 17 0.00001 1.25466 283. RY*( 11) C 17 0.00002 1.20378 284. RY*( 12) C 17 0.00000 2.66030 285. RY*( 13) C 17 0.00001 2.28796 286. RY*( 14) C 17 0.00000 2.94192 287. RY*( 15) C 17 0.00000 22.83038 288. RY*( 16) C 17 0.00000 3.35778 289. RY*( 17) C 17 0.00001 0.73911 290. RY*( 18) C 17 0.00000 2.86327 291. RY*( 19) C 17 0.00000 1.78988 292. RY*( 20) C 17 0.00000 3.05328 293. RY*( 21) C 17 0.00000 2.45654 294. RY*( 22) C 17 0.00000 2.52168 295. RY*( 1) H 18 0.00323 0.54784 296. RY*( 2) H 18 0.00013 2.17694 297. RY*( 3) H 18 0.00011 2.02059 298. RY*( 4) H 18 0.00009 2.17811 299. RY*( 5) H 18 0.00005 2.80509 300. RY*( 1) H 19 0.00034 0.81237 301. RY*( 2) H 19 0.00016 2.06780 302. RY*( 3) H 19 0.00011 2.04200 303. RY*( 4) H 19 0.00006 2.19594 304. RY*( 5) H 19 0.00003 2.57979 305. RY*( 1) H 20 0.00065 0.54965 306. RY*( 2) H 20 0.00017 2.19796 307. RY*( 3) H 20 0.00011 1.98362 308. RY*( 4) H 20 0.00005 2.13257 309. RY*( 5) H 20 0.00004 2.85037 310. RY*( 1) H 21 0.00065 0.54965 311. RY*( 2) H 21 0.00017 2.19796 312. RY*( 3) H 21 0.00011 1.98362 313. RY*( 4) H 21 0.00005 2.13257 314. RY*( 5) H 21 0.00004 2.85037 315. RY*( 1) H 22 0.00034 0.81237 316. RY*( 2) H 22 0.00016 2.06780 317. RY*( 3) H 22 0.00011 2.04200 318. RY*( 4) H 22 0.00006 2.19594 319. RY*( 5) H 22 0.00003 2.57979 320. RY*( 1) H 23 0.00323 0.54784 321. RY*( 2) H 23 0.00013 2.17694 322. RY*( 3) H 23 0.00011 2.02059 323. RY*( 4) H 23 0.00009 2.17811 324. RY*( 5) H 23 0.00005 2.80509 325. BD*( 1) C 1 - N 2 0.01344 0.34043 326. BD*( 1) C 1 - H 21 0.01092 0.39717 327. BD*( 1) C 1 - H 22 0.00756 0.40199 328. BD*( 1) C 1 - H 23 0.02757 0.37693 329. BD*( 1) N 2 - C 3 0.02366 0.39142 330. BD*( 1) N 2 - C 17 0.01344 0.34043 331. BD*( 1) C 3 - C 4 0.02096 0.63948 332. BD*( 2) C 3 - C 4 0.04362 0.03081 333. BD*( 1) C 3 - H 16 0.02599 0.43456 334. BD*( 1) C 4 - C 5 0.05943 0.42185 335. BD*( 1) C 4 - H 15 0.01668 0.42470 336. BD*( 1) C 5 - O 6 0.02100 0.61285 337. BD*( 2) C 5 - O 6 0.26529 0.00356 332(v),130(g),151(g),141(g) 164(g) 338. BD*( 1) C 5 - O 7 0.10248 0.35992 335(v),339(g),343(r),340(v) 129(g),175(g),329(r),331(v) 131(g) 339. BD*( 1) O 7 - C 8 0.03297 0.25198 340. BD*( 1) C 8 - C 9 0.00720 0.38367 341. BD*( 1) C 8 - H 13 0.02089 0.38565 342. BD*( 1) C 8 - H 14 0.02089 0.38565 343. BD*( 1) C 9 - H 10 0.00429 0.38786 344. BD*( 1) C 9 - H 11 0.00843 0.39226 345. BD*( 1) C 9 - H 12 0.00843 0.39226 346. BD*( 1) C 17 - H 18 0.02757 0.37693 347. BD*( 1) C 17 - H 19 0.00756 0.40199 348. BD*( 1) C 17 - H 20 0.01092 0.39717 ------------------------------- Total Lewis 77.05331 ( 98.7863%) Valence non-Lewis 0.80118 ( 1.0271%) Rydberg non-Lewis 0.14552 ( 0.1866%) ------------------------------- Total unit 1 78.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-May -2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H13O2 N TS1\\0,1\C\N,1,1.461788576\C,2,1.432429283,1,113.4275552\C,3,1.33249 2277,2,125.3906869,1,-65.0002534,0\C,4,1.479338504,3,120.8700931,2,179 .9999988,0\O,5,1.209178541,4,126.0308442,3,0.,0\O,5,1.352950842,4,110. 513325,3,179.9999985,0\C,7,1.446738417,5,116.0033614,4,-179.9999991,0\ C,8,1.512990041,7,107.7223165,5,180.,0\H,9,1.092329225,8,109.6287226,7 ,-180.,0\H,9,1.091611503,8,111.0663765,7,-60.39664736,0\H,9,1.09161150 3,8,111.0663765,7,60.39664736,0\H,8,1.091345952,7,108.5473118,5,-58.39 763341,0\H,8,1.091345952,7,108.5473118,5,58.39763341,0\H,4,1.08336005, 3,122.2616717,2,0.,0\H,3,1.087591989,4,118.7262279,5,-0.00000121,0\C,2 ,1.461788576,3,113.4275552,4,65.0002534,0\H,17,1.102422503,2,113.42284 46,3,-69.16364815,0\H,17,1.090669483,2,109.7184192,3,52.0480425,0\H,17 ,1.091983142,2,108.8850867,3,170.2932638,0\H,1,1.091983142,2,108.88508 67,3,-170.2932638,0\H,1,1.090669483,2,109.7184192,3,-52.0480425,0\H,1, 1.102422503,2,113.4228446,3,69.16364815,0\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-479.8991068\RMSD=4.670e-09\Dipole=-0.1313407,-0.832504,-0 .4799865\Quadrupole=4.8849926,-3.7045814,-1.1804113,-2.3093958,1.03989 11,-2.7698055\PG=CS [SG(C5H3N1O2),X(C2H10)]\\@ The archive entry for this job was punched. CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 6 minutes 30.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.8 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 11:59:18 2026.