Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401979/Gau-10883.inp" -scrdir="/scratch/webmo-13362/401979/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-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; ------------------------------ C6H10O3 342 ethyl acetoacetate ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 6 B11 7 A10 8 D9 0 O 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 O 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.51265 B2 1.53157 B3 1.51144 B4 1.34204 B5 1.4502 B6 1.5124 B7 1.0923 B8 1.09163 B9 1.09124 B10 1.09072 B11 1.09114 B12 1.20499 B13 1.09172 B14 1.09375 B15 1.20652 B16 1.08818 B17 1.09304 B18 1.09422 A1 115.51764 A2 112.40185 A3 111.35683 A4 116.07223 A5 107.64108 A6 109.58143 A7 111.12344 A8 110.96452 A9 112.199 A10 112.23513 A11 124.12075 A12 109.13087 A13 107.80431 A14 122.38886 A15 109.82928 A16 111.00259 A17 109.4243 D1 -170.63984 D2 -87.09554 D3 175.94608 D4 -178.58769 D5 179.73951 D6 -60.68281 D7 60.17774 D8 60.85369 D9 -60.99391 D10 92.70486 D11 -49.84168 D12 67.14538 D13 -179.84614 D14 -171.859 D15 -49.82489 D16 68.15346 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.512651 3 6 0 1.382165 0.000000 2.172433 4 6 0 1.308028 -0.227269 3.664844 5 8 0 1.133495 0.926976 4.326914 6 6 0 0.956940 0.818073 5.762205 7 6 0 0.743232 2.213483 6.304893 8 1 0 0.601659 2.167727 7.387011 9 1 0 1.604802 2.851626 6.099671 10 1 0 -0.142086 2.673124 5.862471 11 1 0 0.102484 0.167045 5.951239 12 1 0 1.843570 0.342244 6.184168 13 8 0 1.391591 -1.309171 4.188784 14 1 0 1.991599 -0.788286 1.726278 15 1 0 1.858214 0.959616 1.951495 16 8 0 -1.018820 -0.002736 2.158938 17 1 0 -1.013341 0.144960 -0.369130 18 1 0 0.658300 0.779679 -0.391756 19 1 0 0.384009 -0.957832 -0.363896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512651 0.000000 3 C 2.574848 1.531565 0.000000 4 C 3.897906 2.528739 1.511436 0.000000 5 O 4.567963 3.172408 2.358583 1.342043 0.000000 6 C 5.898134 4.432120 3.706282 2.369583 1.450204 7 C 6.723361 5.330805 4.731276 3.639523 2.391612 8 H 7.721979 6.290400 5.700882 4.482130 3.344623 9 H 6.921932 5.634529 4.858451 3.936503 2.658774 10 H 6.444715 5.107515 4.804718 3.917228 2.652183 11 H 5.954465 4.442912 3.993102 2.614655 2.068552 12 H 6.462183 5.033781 4.052659 2.637829 2.072560 13 O 4.603951 3.288182 2.404098 1.204993 2.255226 14 H 2.750981 2.152556 1.091723 2.130739 3.231373 15 H 2.860447 2.136915 1.093755 2.155682 2.483727 16 O 2.387261 1.206519 2.401025 2.780717 3.193265 17 H 1.088178 2.142190 3.495570 4.669074 5.222384 18 H 1.093037 2.160561 2.776138 4.229904 4.744824 19 H 1.094224 2.141573 2.889070 4.197414 5.110571 6 7 8 9 10 6 C 0.000000 7 C 1.512399 0.000000 8 H 2.141911 1.092298 0.000000 9 H 2.160775 1.091625 1.769536 0.000000 10 H 2.158501 1.091235 1.769973 1.771932 0.000000 11 H 1.090718 2.173370 2.512637 3.079930 2.519549 12 H 1.091136 2.174133 2.514272 2.522131 3.078850 13 O 2.681370 4.160214 4.789725 4.583577 4.583892 14 H 4.465380 5.615403 6.535583 5.703082 5.800178 15 H 3.918398 4.665559 5.708178 4.566321 4.715193 16 O 4.190571 5.020497 5.888090 5.528123 4.652424 17 H 6.475211 7.204646 8.176646 7.485059 6.781118 18 H 6.161322 6.848950 7.901841 6.879495 6.583396 19 H 6.403999 7.393175 8.360207 7.601317 7.226913 11 12 13 14 15 11 H 0.000000 12 H 1.765314 0.000000 13 O 2.635766 2.629261 0.000000 14 H 4.725644 4.601390 2.587521 0.000000 15 H 4.439449 4.277485 3.220340 1.767392 0.000000 16 O 3.958243 4.951238 3.411323 3.141163 3.040802 17 H 6.418148 7.151684 5.354697 3.780390 3.780846 18 H 6.396705 6.696192 5.087470 2.953349 2.638749 19 H 6.420712 6.833569 4.676062 2.642333 3.348272 16 17 18 19 16 O 0.000000 17 H 2.532385 0.000000 18 H 3.151340 1.788229 0.000000 19 H 3.040532 1.780102 1.759250 0.000000 Stoichiometry C6H10O3 Framework group C1[X(C6H10O3)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.394162 -0.523184 -0.321055 2 6 0 1.961049 -0.353767 0.132375 3 6 0 1.092156 0.547759 -0.749650 4 6 0 -0.248025 0.850748 -0.119927 5 8 0 -1.152670 -0.094964 -0.417122 6 6 0 -2.452271 0.046432 0.210680 7 6 0 -3.301290 -1.127362 -0.223746 8 1 0 -4.289319 -1.054651 0.236284 9 1 0 -3.429213 -1.140514 -1.307770 10 1 0 -2.848688 -2.071546 0.083600 11 1 0 -2.306826 0.072249 1.291349 12 1 0 -2.881399 1.001948 -0.094962 13 8 0 -0.470296 1.817452 0.564242 14 1 0 1.617817 1.487852 -0.927875 15 1 0 0.961295 0.047060 -1.713224 16 8 0 1.529188 -0.889275 1.123544 17 1 0 3.883926 -1.286266 0.280583 18 1 0 3.441031 -0.791188 -1.379690 19 1 0 3.926921 0.425595 -0.205676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2198312 0.8284445 0.7502881 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 321 symmetry adapted cartesian basis functions of A symmetry. There are 303 symmetry adapted basis functions of A symmetry. 303 basis functions, 458 primitive gaussians, 321 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 453.7260926825 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 303 RedAO= T EigKep= 8.44D-06 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -460.496794398 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17257 -19.12888 -19.11472 -10.30660 -10.28136 Alpha occ. eigenvalues -- -10.23061 -10.20185 -10.18793 -10.17130 -1.11326 Alpha occ. eigenvalues -- -1.06501 -1.02673 -0.80800 -0.77806 -0.74109 Alpha occ. eigenvalues -- -0.65227 -0.58314 -0.55670 -0.51339 -0.50240 Alpha occ. eigenvalues -- -0.48777 -0.48056 -0.46838 -0.44364 -0.42789 Alpha occ. eigenvalues -- -0.42413 -0.40721 -0.40283 -0.39416 -0.37324 Alpha occ. eigenvalues -- -0.36543 -0.36078 -0.31160 -0.28629 -0.27021 Alpha virt. eigenvalues -- -0.03589 -0.01043 -0.00145 0.00964 0.02559 Alpha virt. eigenvalues -- 0.03202 0.03874 0.04070 0.04716 0.05893 Alpha virt. eigenvalues -- 0.06220 0.07196 0.07464 0.07620 0.08181 Alpha virt. eigenvalues -- 0.09124 0.10417 0.10569 0.11544 0.12135 Alpha virt. eigenvalues -- 0.12636 0.13611 0.14282 0.15742 0.16338 Alpha virt. eigenvalues -- 0.17108 0.17954 0.18679 0.19313 0.20064 Alpha virt. eigenvalues -- 0.20433 0.20840 0.21500 0.21708 0.22644 Alpha virt. eigenvalues -- 0.22945 0.23616 0.23792 0.24783 0.27169 Alpha virt. eigenvalues -- 0.27858 0.28246 0.28924 0.29336 0.30914 Alpha virt. eigenvalues -- 0.31991 0.32039 0.32572 0.34227 0.34930 Alpha virt. eigenvalues -- 0.35411 0.37764 0.39378 0.39938 0.40352 Alpha virt. eigenvalues -- 0.41428 0.41962 0.44359 0.45655 0.46665 Alpha virt. eigenvalues -- 0.47663 0.49356 0.50415 0.51182 0.52534 Alpha virt. eigenvalues -- 0.53354 0.55037 0.56448 0.57328 0.58170 Alpha virt. eigenvalues -- 0.59089 0.59452 0.60778 0.61016 0.62510 Alpha virt. eigenvalues -- 0.62618 0.64014 0.66501 0.67010 0.69068 Alpha virt. eigenvalues -- 0.69826 0.70611 0.71906 0.72605 0.73826 Alpha virt. eigenvalues -- 0.76787 0.77135 0.79515 0.81888 0.83138 Alpha virt. eigenvalues -- 0.84098 0.88362 0.88965 0.91384 0.91461 Alpha virt. eigenvalues -- 0.92500 0.93840 0.97406 1.01185 1.02756 Alpha virt. eigenvalues -- 1.04047 1.05332 1.07320 1.07925 1.10064 Alpha virt. eigenvalues -- 1.11139 1.11985 1.14109 1.16275 1.16814 Alpha virt. eigenvalues -- 1.17188 1.19690 1.20967 1.21712 1.23316 Alpha virt. eigenvalues -- 1.24513 1.25091 1.26115 1.28063 1.29210 Alpha virt. eigenvalues -- 1.30837 1.32423 1.34270 1.35963 1.43744 Alpha virt. eigenvalues -- 1.45079 1.46452 1.48076 1.49288 1.52850 Alpha virt. eigenvalues -- 1.56611 1.57805 1.61718 1.62684 1.66458 Alpha virt. eigenvalues -- 1.68292 1.70611 1.71972 1.74462 1.76217 Alpha virt. eigenvalues -- 1.77489 1.79337 1.84358 1.85285 1.86082 Alpha virt. eigenvalues -- 1.89586 1.91421 1.93303 1.96455 2.00025 Alpha virt. eigenvalues -- 2.02414 2.06881 2.09321 2.13997 2.16463 Alpha virt. eigenvalues -- 2.18959 2.20060 2.21514 2.22584 2.27629 Alpha virt. eigenvalues -- 2.28906 2.30288 2.30965 2.33278 2.35616 Alpha virt. eigenvalues -- 2.36194 2.37296 2.37585 2.40116 2.45995 Alpha virt. eigenvalues -- 2.48641 2.49474 2.50023 2.55457 2.57517 Alpha virt. eigenvalues -- 2.59555 2.64194 2.65652 2.66123 2.66847 Alpha virt. eigenvalues -- 2.67772 2.76736 2.77663 2.80453 2.80566 Alpha virt. eigenvalues -- 2.83970 2.88915 2.91216 2.91981 2.96273 Alpha virt. eigenvalues -- 3.11998 3.15773 3.17404 3.18155 3.21489 Alpha virt. eigenvalues -- 3.23969 3.25897 3.28173 3.28649 3.31862 Alpha virt. eigenvalues -- 3.34481 3.35755 3.36683 3.40582 3.41041 Alpha virt. eigenvalues -- 3.42095 3.45326 3.46782 3.48201 3.50274 Alpha virt. eigenvalues -- 3.51930 3.53494 3.55747 3.57669 3.60033 Alpha virt. eigenvalues -- 3.61808 3.64715 3.66682 3.69250 3.73095 Alpha virt. eigenvalues -- 3.76451 3.80919 3.93259 3.94319 4.05031 Alpha virt. eigenvalues -- 4.18489 4.20456 4.21072 4.22603 4.22923 Alpha virt. eigenvalues -- 4.25877 4.26160 4.39939 4.48477 4.50558 Alpha virt. eigenvalues -- 5.02274 5.06797 5.09898 5.29602 5.32559 Alpha virt. eigenvalues -- 5.42340 5.77583 5.98963 6.09571 6.78180 Alpha virt. eigenvalues -- 6.81431 6.85177 6.88695 6.95873 7.01759 Alpha virt. eigenvalues -- 7.02110 7.07424 7.13359 7.21650 7.22197 Alpha virt. eigenvalues -- 7.24106 7.26399 7.45442 7.50029 23.90734 Alpha virt. eigenvalues -- 23.92261 23.96766 24.00702 24.04051 24.19497 Alpha virt. eigenvalues -- 49.98590 50.00661 50.01960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17257 -19.12888 -19.11472 -10.30660 -10.28136 1 1 C 1S 0.00000 -0.00001 0.00000 -0.00002 0.00075 2 2S -0.00002 0.00006 0.00000 0.00003 0.00059 3 2PX 0.00003 -0.00007 -0.00001 -0.00010 -0.00044 4 2PY 0.00001 -0.00002 0.00001 0.00001 0.00007 5 2PZ -0.00004 0.00009 -0.00001 0.00001 0.00010 6 3S 0.00018 -0.00023 0.00002 -0.00040 0.00058 7 3PX -0.00023 0.00051 0.00007 0.00080 0.00092 8 3PY -0.00005 -0.00002 -0.00003 -0.00010 -0.00023 9 3PZ 0.00019 -0.00035 0.00005 -0.00015 -0.00005 10 4S -0.00024 -0.00009 -0.00108 -0.00060 0.00157 11 4PX 0.00011 -0.00058 0.00026 -0.00015 -0.00008 12 4PY -0.00010 0.00122 -0.00010 0.00032 0.00044 13 4PZ 0.00047 -0.00154 -0.00029 -0.00048 -0.00067 14 5S 0.01088 -0.00672 0.00760 0.00126 0.00625 15 5PX -0.00241 0.00116 -0.00175 -0.00044 -0.00102 16 5PY 0.00061 0.00008 -0.00016 0.00063 -0.00016 17 5PZ 0.00039 -0.00036 0.00031 -0.00061 0.00024 18 6D 0 -0.00003 0.00005 0.00001 0.00005 0.00002 19 6D+1 0.00000 -0.00001 -0.00001 0.00002 -0.00005 20 6D-1 0.00001 -0.00004 0.00001 -0.00003 -0.00003 21 6D+2 0.00002 -0.00008 0.00000 -0.00008 0.00002 22 6D-2 -0.00001 0.00004 -0.00001 0.00004 0.00002 23 7D 0 0.00016 -0.00036 -0.00013 0.00005 0.00045 24 7D+1 -0.00032 0.00087 0.00009 0.00010 0.00049 25 7D-1 -0.00002 0.00010 -0.00013 0.00016 0.00006 26 7D+2 0.00004 0.00005 0.00001 -0.00014 -0.00102 27 7D-2 -0.00001 -0.00071 0.00012 0.00002 0.00046 28 2 C 1S 0.00001 -0.00001 0.00000 -0.00009 0.56301 29 2S -0.00004 0.00003 0.00000 -0.00002 0.46315 30 2PX 0.00006 -0.00012 0.00002 -0.00008 0.00000 31 2PY 0.00000 -0.00011 -0.00001 0.00007 0.00011 32 2PZ -0.00005 0.00022 0.00000 -0.00005 -0.00017 33 3S 0.00031 0.00045 0.00002 -0.00065 0.02148 34 3PX -0.00039 -0.00005 -0.00009 0.00047 -0.00223 35 3PY 0.00001 -0.00029 0.00007 -0.00039 -0.00244 36 3PZ 0.00029 0.00045 -0.00004 0.00031 0.00471 37 4S 0.00173 0.01348 -0.00001 0.00162 0.00009 38 4PX -0.00062 -0.00459 0.00132 -0.00009 -0.00157 39 4PY -0.00015 -0.00472 0.00019 -0.00114 -0.00420 40 4PZ -0.00057 0.00869 -0.00021 0.00205 0.00686 41 5S -0.00355 0.00346 0.00319 -0.00023 -0.01742 42 5PX -0.00541 0.00525 -0.00514 0.00059 -0.00348 43 5PY 0.00102 -0.00070 0.00279 -0.00048 -0.00164 44 5PZ 0.00131 -0.00201 0.00035 0.00084 0.00428 45 6D 0 -0.00007 -0.00008 0.00001 0.00005 0.00056 46 6D+1 -0.00001 0.00009 -0.00002 0.00006 -0.00066 47 6D-1 -0.00003 0.00021 0.00001 0.00003 -0.00103 48 6D+2 0.00006 -0.00009 -0.00001 -0.00012 0.00018 49 6D-2 -0.00001 0.00005 -0.00005 0.00009 0.00009 50 7D 0 0.00063 -0.00040 0.00000 -0.00023 0.00187 51 7D+1 -0.00019 0.00020 0.00014 -0.00110 -0.00182 52 7D-1 -0.00015 -0.00052 0.00011 0.00007 -0.00198 53 7D+2 -0.00041 0.00092 0.00020 0.00101 -0.00050 54 7D-2 0.00019 -0.00092 0.00018 -0.00008 0.00135 55 3 C 1S -0.00001 -0.00001 -0.00001 0.00070 0.00077 56 2S 0.00003 0.00006 0.00003 0.00048 0.00063 57 2PX -0.00014 0.00002 -0.00006 -0.00041 0.00020 58 2PY -0.00003 -0.00008 0.00010 0.00005 -0.00026 59 2PZ 0.00007 0.00009 0.00009 0.00013 0.00031 60 3S 0.00011 -0.00016 -0.00011 0.00111 0.00037 61 3PX 0.00100 -0.00030 0.00046 0.00064 0.00001 62 3PY 0.00003 0.00045 -0.00042 0.00014 0.00033 63 3PZ -0.00044 -0.00038 -0.00045 0.00004 -0.00083 64 4S -0.00837 -0.00188 0.00048 0.00264 -0.00071 65 4PX 0.00395 0.00290 -0.00097 0.00252 0.00240 66 4PY 0.00204 0.00094 -0.00245 -0.00050 -0.00074 67 4PZ -0.00023 -0.00104 -0.00117 -0.00122 -0.00083 68 5S 0.01058 0.00059 -0.00621 0.04542 0.02504 69 5PX -0.00507 -0.00128 -0.00209 -0.01256 0.00001 70 5PY 0.00141 -0.00017 0.00114 0.00126 -0.00170 71 5PZ 0.00076 0.00046 -0.00160 0.00335 0.00439 72 6D 0 0.00003 0.00004 0.00001 0.00000 0.00003 73 6D+1 0.00007 -0.00009 0.00001 -0.00015 0.00007 74 6D-1 -0.00003 0.00001 0.00001 0.00001 -0.00011 75 6D+2 0.00002 -0.00001 -0.00010 0.00007 -0.00001 76 6D-2 -0.00001 0.00007 -0.00004 -0.00003 -0.00005 77 7D 0 0.00013 -0.00072 0.00001 0.00015 0.00035 78 7D+1 0.00005 0.00014 0.00056 0.00139 -0.00047 79 7D-1 -0.00006 0.00043 -0.00037 -0.00022 0.00125 80 7D+2 -0.00095 0.00061 0.00054 -0.00119 -0.00067 81 7D-2 0.00030 -0.00043 0.00089 -0.00002 0.00111 82 4 C 1S 0.00002 0.00000 0.00000 0.56308 0.00008 83 2S -0.00008 -0.00001 0.00000 0.46292 0.00010 84 2PX 0.00002 0.00003 -0.00004 -0.00037 0.00003 85 2PY -0.00008 0.00001 0.00023 -0.00046 -0.00001 86 2PZ -0.00003 -0.00002 0.00017 -0.00021 0.00003 87 3S -0.00013 -0.00001 0.00079 0.02258 -0.00006 88 3PX -0.00120 -0.00021 -0.00015 -0.00180 -0.00049 89 3PY -0.00054 -0.00010 0.00021 0.00308 0.00011 90 3PZ -0.00005 0.00017 0.00011 0.00277 -0.00015 91 4S 0.01633 0.00252 0.01107 0.00174 0.00172 92 4PX -0.00146 -0.00029 -0.00112 -0.00143 0.00347 93 4PY -0.00860 -0.00148 0.00766 0.00702 -0.00250 94 4PZ -0.00482 -0.00112 0.00559 0.00484 -0.00236 95 5S -0.02068 0.00109 -0.01302 -0.05264 -0.00864 96 5PX -0.00494 0.00166 0.00104 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4PX 0.01350 194 4PY 0.00468 195 4PZ 0.00654 196 9 H 1S 0.27952 197 2S 0.49680 198 3S 0.07750 199 4PX 0.00492 200 4PY 0.00456 201 4PZ 0.01503 202 10 H 1S 0.27927 203 2S 0.49373 204 3S 0.07243 205 4PX 0.00623 206 4PY 0.01276 207 4PZ 0.00556 208 11 H 1S 0.28223 209 2S 0.49182 210 3S 0.06585 211 4PX 0.00312 212 4PY 0.00479 213 4PZ 0.01604 214 12 H 1S 0.28267 215 2S 0.49386 216 3S 0.07060 217 4PX 0.00482 218 4PY 0.01403 219 4PZ 0.00497 220 13 O 1S 1.08393 221 2S 0.90901 222 2PX 0.37108 223 2PY 0.30770 224 2PZ 0.29376 225 3S 1.01185 226 3PX 0.74859 227 3PY 0.64380 228 3PZ 0.61831 229 4S 0.90386 230 4PX 0.58502 231 4PY 0.40168 232 4PZ 0.44185 233 5S 0.02052 234 5PX 0.02376 235 5PY -0.00151 236 5PZ 0.00918 237 6D 0 0.00050 238 6D+1 0.00025 239 6D-1 0.00142 240 6D+2 0.00083 241 6D-2 0.00051 242 7D 0 0.00859 243 7D+1 0.00273 244 7D-1 0.00618 245 7D+2 0.00522 246 7D-2 0.00571 247 14 H 1S 0.27635 248 2S 0.49500 249 3S 0.05068 250 4PX 0.00696 251 4PY 0.01338 252 4PZ 0.00563 253 15 H 1S 0.27491 254 2S 0.49318 255 3S 0.05461 256 4PX 0.00476 257 4PY 0.00712 258 4PZ 0.01392 259 16 O 1S 1.08395 260 2S 0.90901 261 2PX 0.37322 262 2PY 0.29616 263 2PZ 0.29975 264 3S 1.01805 265 3PX 0.75021 266 3PY 0.62066 267 3PZ 0.62990 268 4S 0.90303 269 4PX 0.55833 270 4PY 0.46708 271 4PZ 0.38220 272 5S 0.04993 273 5PX 0.02155 274 5PY 0.00910 275 5PZ 0.00327 276 6D 0 0.00106 277 6D+1 0.00081 278 6D-1 0.00105 279 6D+2 0.00022 280 6D-2 0.00033 281 7D 0 0.01054 282 7D+1 0.00574 283 7D-1 0.00661 284 7D+2 0.00304 285 7D-2 0.00336 286 17 H 1S 0.27800 287 2S 0.48660 288 3S 0.06104 289 4PX 0.00677 290 4PY 0.01032 291 4PZ 0.00806 292 18 H 1S 0.27623 293 2S 0.49389 294 3S 0.07206 295 4PX 0.00487 296 4PY 0.00568 297 4PZ 0.01467 298 19 H 1S 0.27468 299 2S 0.48960 300 3S 0.06404 301 4PX 0.00770 302 4PY 0.01223 303 4PZ 0.00519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620113 0.077819 -0.097363 -0.152041 0.014732 -0.009260 2 C 0.077819 5.002287 -0.119825 0.181951 -0.031671 -0.009221 3 C -0.097363 -0.119825 6.772710 -0.843616 -0.114281 -0.078141 4 C -0.152041 0.181951 -0.843616 5.921194 0.302320 -0.141097 5 O 0.014732 -0.031671 -0.114281 0.302320 8.251185 0.139173 6 C -0.009260 -0.009221 -0.078141 -0.141097 0.139173 5.151722 7 C 0.002672 0.007769 -0.056523 0.075813 -0.059149 0.112881 8 H 0.000008 -0.000129 0.001532 0.004144 0.011121 -0.051015 9 H 0.000119 0.000057 0.003616 -0.007784 -0.000314 -0.029294 10 H -0.000083 0.000665 -0.003059 0.001522 -0.002307 -0.039101 11 H 0.000510 0.000317 0.010843 -0.013915 -0.038273 0.434084 12 H 0.000220 0.000836 0.000913 0.001645 -0.041003 0.426591 13 O -0.009337 -0.037333 0.087043 0.373627 -0.081200 -0.053496 14 H 0.008170 -0.027241 0.475405 -0.100503 0.005383 -0.005313 15 H -0.007230 -0.029786 0.399035 -0.032128 -0.005404 0.009028 16 O -0.069638 0.449249 -0.082982 -0.004436 0.011426 -0.004043 17 H 0.446470 -0.068939 0.002948 -0.001282 0.000077 0.000056 18 H 0.372471 -0.025558 -0.000158 0.011659 -0.000225 0.000341 19 H 0.377749 -0.017635 0.005608 -0.003178 -0.000125 -0.000218 7 8 9 10 11 12 1 C 0.002672 0.000008 0.000119 -0.000083 0.000510 0.000220 2 C 0.007769 -0.000129 0.000057 0.000665 0.000317 0.000836 3 C -0.056523 0.001532 0.003616 -0.003059 0.010843 0.000913 4 C 0.075813 0.004144 -0.007784 0.001522 -0.013915 0.001645 5 O -0.059149 0.011121 -0.000314 -0.002307 -0.038273 -0.041003 6 C 0.112881 -0.051015 -0.029294 -0.039101 0.434084 0.426591 7 C 5.236073 0.412548 0.408736 0.418240 -0.042448 -0.042057 8 H 0.412548 0.555270 -0.027790 -0.026519 -0.003482 -0.003183 9 H 0.408736 -0.027790 0.562033 -0.030654 0.006835 -0.007171 10 H 0.418240 -0.026519 -0.030654 0.551060 -0.006406 0.006965 11 H -0.042448 -0.003482 0.006835 -0.006406 0.553692 -0.040796 12 H -0.042057 -0.003183 -0.007171 0.006965 -0.040796 0.569368 13 O 0.007276 0.000414 -0.000069 -0.000288 0.002510 -0.001380 14 H -0.000077 -0.000001 0.000002 0.000004 0.000005 0.000086 15 H -0.002237 -0.000002 -0.000029 0.000032 -0.000034 0.000017 16 O 0.001388 -0.000001 0.000037 -0.000078 0.000406 -0.000102 17 H -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000044 0.000000 0.000000 0.000000 -0.000001 0.000000 19 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.009337 0.008170 -0.007230 -0.069638 0.446470 0.372471 2 C -0.037333 -0.027241 -0.029786 0.449249 -0.068939 -0.025558 3 C 0.087043 0.475405 0.399035 -0.082982 0.002948 -0.000158 4 C 0.373627 -0.100503 -0.032128 -0.004436 -0.001282 0.011659 5 O -0.081200 0.005383 -0.005404 0.011426 0.000077 -0.000225 6 C -0.053496 -0.005313 0.009028 -0.004043 0.000056 0.000341 7 C 0.007276 -0.000077 -0.002237 0.001388 -0.000024 0.000044 8 H 0.000414 -0.000001 -0.000002 -0.000001 0.000000 0.000000 9 H -0.000069 0.000002 -0.000029 0.000037 0.000000 0.000000 10 H -0.000288 0.000004 0.000032 -0.000078 0.000000 0.000000 11 H 0.002510 0.000005 -0.000034 0.000406 0.000000 -0.000001 12 H -0.001380 0.000086 0.000017 -0.000102 0.000000 0.000000 13 O 8.118463 -0.003934 0.004558 -0.002614 0.000047 0.000051 14 H -0.003934 0.532770 -0.036322 -0.000634 0.000120 -0.000139 15 H 0.004558 -0.036322 0.548030 -0.000700 -0.000127 0.001457 16 O -0.002614 -0.000634 -0.000700 8.101252 0.005483 0.003354 17 H 0.000047 0.000120 -0.000127 0.005483 0.511105 -0.023941 18 H 0.000051 -0.000139 0.001457 0.003354 -0.023941 0.558210 19 H -0.000013 0.000214 0.000345 0.000783 -0.021195 -0.030168 19 1 C 0.377749 2 C -0.017635 3 C 0.005608 4 C -0.003178 5 O -0.000125 6 C -0.000218 7 C -0.000040 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.000013 14 H 0.000214 15 H 0.000345 16 O 0.000783 17 H -0.021195 18 H -0.030168 19 H 0.541322 Mulliken charges: 1 1 C -0.576101 2 C 0.646388 3 C -0.363706 4 C 0.426105 5 O -0.361464 6 C 0.146322 7 C -0.480887 8 H 0.127084 9 H 0.121670 10 H 0.130007 11 H 0.136152 12 H 0.129051 13 O -0.404328 14 H 0.152006 15 H 0.151497 16 O -0.408149 17 H 0.149201 18 H 0.132602 19 H 0.146552 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.147746 2 C 0.646388 3 C -0.060204 4 C 0.426105 5 O -0.361464 6 C 0.411524 7 C -0.102126 13 O -0.404328 16 O -0.408149 Electronic spatial extent (au): = 1615.0071 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6410 Y= -0.7326 Z= -3.0433 Tot= 3.1952 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8378 YY= -60.1239 ZZ= -56.1837 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5440 YY= -7.7421 ZZ= -3.8019 XY= 2.8473 XZ= -4.5469 YZ= -0.9195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0262 YYY= -8.7550 ZZZ= -1.9873 XYY= 2.8341 XXY= 0.7990 XXZ= -1.9405 XZZ= -3.2288 YZZ= 1.6580 YYZ= -6.2400 XYZ= 4.7450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1508.9684 YYYY= -356.7260 ZZZZ= -177.7449 XXXY= -8.8614 XXXZ= -6.5514 YYYX= 1.2815 YYYZ= -10.4555 ZZZX= -3.4937 ZZZY= 4.7622 XXYY= -322.5551 XXZZ= -305.9386 YYZZ= -90.6579 XXYZ= 1.8532 YYXZ= 0.0599 ZZXY= 1.0291 N-N= 4.537260926825D+02 E-N=-1.984957350592D+03 KE= 4.587134860831D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.172574 29.126761 2 O -19.128883 29.127320 3 O -19.114719 29.126975 4 O -10.306596 15.957474 5 O -10.281355 15.957907 6 O -10.230607 15.959121 7 O -10.201855 15.952715 8 O -10.187934 15.953293 9 O -10.171305 15.954591 10 O -1.113263 2.512099 11 O -1.065011 2.698750 12 O -1.026725 2.846032 13 O -0.807996 1.559875 14 O -0.778064 1.515771 15 O -0.741090 1.446920 16 O -0.652274 1.626046 17 O -0.583141 1.718154 18 O -0.556701 1.742833 19 O -0.513385 1.430522 20 O -0.502397 1.586558 21 O -0.487765 1.663823 22 O -0.480560 1.238195 23 O -0.468376 1.741548 24 O -0.443642 1.861291 25 O -0.427888 1.403542 26 O -0.424129 1.193129 27 O -0.407206 1.400460 28 O -0.402830 1.471561 29 O -0.394162 1.502589 30 O -0.373245 1.768982 31 O -0.365427 1.459818 32 O -0.360781 1.957574 33 O -0.311604 2.181534 34 O -0.286286 2.431765 35 O -0.270215 2.281217 36 V -0.035892 1.788972 37 V -0.010435 1.221947 38 V -0.001452 1.130560 39 V 0.009640 0.370155 40 V 0.025593 0.329226 41 V 0.032017 0.321787 42 V 0.038736 0.305480 43 V 0.040705 0.326514 44 V 0.047157 0.318308 45 V 0.058933 0.352416 46 V 0.062203 0.337695 47 V 0.071961 0.294619 48 V 0.074637 0.345203 49 V 0.076202 0.422154 50 V 0.081815 0.325381 51 V 0.091239 0.367897 52 V 0.104167 0.864745 53 V 0.105686 0.463371 54 V 0.115436 0.410733 55 V 0.121348 0.387750 56 V 0.126361 0.403387 57 V 0.136115 0.731510 58 V 0.142817 0.627966 59 V 0.157421 0.600959 60 V 0.163377 0.621456 61 V 0.171080 0.511494 62 V 0.179537 0.577543 63 V 0.186788 0.756745 64 V 0.193130 0.757282 65 V 0.200636 1.317796 66 V 0.204327 0.652114 67 V 0.208399 0.805689 68 V 0.214999 0.878042 69 V 0.217079 1.366515 70 V 0.226445 1.096384 71 V 0.229447 0.783452 72 V 0.236161 1.135706 73 V 0.237918 0.854097 74 V 0.247828 0.949717 75 V 0.271689 1.184326 76 V 0.278578 0.919885 77 V 0.282458 0.791350 78 V 0.289242 1.013768 79 V 0.293356 0.931053 80 V 0.309139 0.768891 81 V 0.319913 1.049805 82 V 0.320386 0.875089 83 V 0.325721 1.451197 84 V 0.342271 0.983900 85 V 0.349301 1.101083 86 V 0.354105 1.160927 87 V 0.377643 1.040481 88 V 0.393781 0.921874 89 V 0.399377 1.202149 90 V 0.403522 1.055104 91 V 0.414277 0.935327 92 V 0.419619 1.086322 93 V 0.443587 1.373527 94 V 0.456551 1.619432 95 V 0.466651 1.149980 96 V 0.476629 1.603025 97 V 0.493556 1.272669 98 V 0.504155 1.660727 99 V 0.511816 1.645527 100 V 0.525340 1.534526 101 V 0.533538 1.663471 102 V 0.550374 1.470177 103 V 0.564476 1.484121 104 V 0.573281 1.532405 105 V 0.581698 1.651611 106 V 0.590889 1.571424 107 V 0.594524 1.624333 108 V 0.607783 1.605666 109 V 0.610159 1.649187 110 V 0.625103 1.694100 111 V 0.626176 1.655479 112 V 0.640143 1.920629 113 V 0.665014 1.700309 114 V 0.670096 1.919114 115 V 0.690678 1.557151 116 V 0.698257 1.714207 117 V 0.706110 1.883595 118 V 0.719063 1.827505 119 V 0.726055 1.872957 120 V 0.738263 1.758566 121 V 0.767872 2.040366 122 V 0.771355 1.709596 123 V 0.795146 1.730197 124 V 0.818884 2.027447 125 V 0.831384 1.800027 126 V 0.840982 1.784374 127 V 0.883623 1.734690 128 V 0.889655 1.743751 129 V 0.913839 1.680649 130 V 0.914614 1.588993 131 V 0.924999 1.713976 132 V 0.938403 1.737853 133 V 0.974063 1.755562 134 V 1.011848 1.847697 135 V 1.027557 1.904797 136 V 1.040474 1.837031 137 V 1.053324 1.930968 138 V 1.073203 1.991569 139 V 1.079253 1.940265 140 V 1.100643 2.036359 141 V 1.111389 2.181865 142 V 1.119850 2.207944 143 V 1.141092 2.271136 144 V 1.162747 2.170321 145 V 1.168143 2.051643 146 V 1.171878 2.387531 147 V 1.196903 2.166720 148 V 1.209674 2.258420 149 V 1.217119 2.336111 150 V 1.233165 2.245527 151 V 1.245130 2.392762 152 V 1.250906 2.331827 153 V 1.261147 2.308637 154 V 1.280625 2.283481 155 V 1.292101 2.381866 156 V 1.308367 2.385912 157 V 1.324228 2.403514 158 V 1.342698 2.469734 159 V 1.359628 2.528094 160 V 1.437442 2.296646 161 V 1.450792 2.104511 162 V 1.464521 2.798346 163 V 1.480761 2.823673 164 V 1.492877 2.974823 165 V 1.528498 2.884716 166 V 1.566111 2.750018 167 V 1.578053 2.703171 168 V 1.617183 2.602586 169 V 1.626838 2.663959 170 V 1.664581 3.124390 171 V 1.682921 2.949100 172 V 1.706115 3.048368 173 V 1.719717 2.503902 174 V 1.744622 3.547717 175 V 1.762169 2.710734 176 V 1.774887 2.921088 177 V 1.793371 2.719943 178 V 1.843578 2.799472 179 V 1.852853 3.080015 180 V 1.860818 3.644826 181 V 1.895859 2.892005 182 V 1.914207 2.754738 183 V 1.933027 3.089436 184 V 1.964549 3.099913 185 V 2.000245 3.165615 186 V 2.024138 3.087916 187 V 2.068807 2.995228 188 V 2.093212 3.385102 189 V 2.139973 3.761329 190 V 2.164633 3.594011 191 V 2.189589 3.855849 192 V 2.200601 3.823795 193 V 2.215140 4.034516 194 V 2.225845 3.841107 195 V 2.276294 3.516616 196 V 2.289063 3.894732 197 V 2.302883 4.113302 198 V 2.309651 4.081652 199 V 2.332777 3.425519 200 V 2.356160 3.807573 201 V 2.361941 3.840642 202 V 2.372957 3.994267 203 V 2.375855 3.909572 204 V 2.401165 3.323059 205 V 2.459954 3.602320 206 V 2.486410 3.634169 207 V 2.494744 3.326214 208 V 2.500228 3.655133 209 V 2.554565 3.978884 210 V 2.575166 4.091387 211 V 2.595550 4.295207 212 V 2.641944 4.001031 213 V 2.656521 4.131504 214 V 2.661226 4.111707 215 V 2.668467 4.085205 216 V 2.677721 4.055407 217 V 2.767360 4.286180 218 V 2.776634 4.687628 219 V 2.804534 4.652446 220 V 2.805661 4.994669 221 V 2.839699 4.564579 222 V 2.889149 5.089902 223 V 2.912163 5.883025 224 V 2.919810 5.411496 225 V 2.962727 5.857383 226 V 3.119979 6.028792 227 V 3.157730 5.663069 228 V 3.174044 5.742440 229 V 3.181548 5.712429 230 V 3.214888 5.724644 231 V 3.239690 5.969772 232 V 3.258967 6.146215 233 V 3.281728 5.921300 234 V 3.286488 5.808637 235 V 3.318624 5.626760 236 V 3.344806 5.688597 237 V 3.357546 5.425733 238 V 3.366831 5.621573 239 V 3.405823 5.486061 240 V 3.410410 5.487125 241 V 3.420946 5.267505 242 V 3.453257 5.474557 243 V 3.467815 5.416944 244 V 3.482014 5.663186 245 V 3.502736 5.417142 246 V 3.519296 5.732604 247 V 3.534942 5.549439 248 V 3.557468 5.887482 249 V 3.576692 5.705672 250 V 3.600331 5.887553 251 V 3.618081 5.574729 252 V 3.647155 6.288129 253 V 3.666820 5.969861 254 V 3.692500 5.838877 255 V 3.730949 6.302029 256 V 3.764508 5.884195 257 V 3.809193 5.886143 258 V 3.932594 6.048670 259 V 3.943192 6.556571 260 V 4.050305 6.405804 261 V 4.184887 6.236647 262 V 4.204559 6.211823 263 V 4.210716 7.149999 264 V 4.226032 6.324474 265 V 4.229229 6.394861 266 V 4.258772 6.533734 267 V 4.261600 6.512214 268 V 4.399387 7.490991 269 V 4.484771 7.466483 270 V 4.505578 7.256613 271 V 5.022743 11.791051 272 V 5.067970 11.812130 273 V 5.098975 11.824368 274 V 5.296021 11.897682 275 V 5.325589 11.883597 276 V 5.423395 11.784464 277 V 5.775833 12.217709 278 V 5.989629 12.362519 279 V 6.095705 12.269727 280 V 6.781799 10.194486 281 V 6.814307 10.220433 282 V 6.851770 10.266847 283 V 6.886946 10.320697 284 V 6.958734 10.400258 285 V 7.017591 10.462107 286 V 7.021102 10.448659 287 V 7.074241 10.493995 288 V 7.133589 10.545853 289 V 7.216501 10.669656 290 V 7.221968 10.667430 291 V 7.241058 10.651024 292 V 7.263987 10.704397 293 V 7.454416 10.904478 294 V 7.500287 11.000716 295 V 23.907345 60.323582 296 V 23.922613 60.330294 297 V 23.967659 60.411825 298 V 24.007017 60.403618 299 V 24.040510 60.415384 300 V 24.194969 60.516341 301 V 49.985896 123.688445 302 V 50.006613 123.689294 303 V 50.019600 123.679227 Total kinetic energy from orbitals= 4.587134860831D+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: C6H10O3 342 ethyl acetoacetate Storage needed: 276832 in NPA, 368533 in NBO ( 33552437 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.04738 2 C 1 S Val( 2S) 1.11661 -0.28429 3 C 1 S Ryd( 4S) 0.00031 1.04266 4 C 1 S Ryd( 3S) 0.00025 0.67771 5 C 1 S Ryd( 5S) 0.00000 23.27892 6 C 1 px Val( 2p) 1.11246 -0.12713 7 C 1 px Ryd( 4p) 0.00127 0.59082 8 C 1 px Ryd( 3p) 0.00028 0.26135 9 C 1 px Ryd( 5p) 0.00007 2.87196 10 C 1 py Val( 2p) 1.22021 -0.12503 11 C 1 py Ryd( 4p) 0.00102 0.60555 12 C 1 py Ryd( 3p) 0.00009 0.24989 13 C 1 py Ryd( 5p) 0.00003 3.05846 14 C 1 pz Val( 2p) 1.20785 -0.12154 15 C 1 pz Ryd( 4p) 0.00160 0.61732 16 C 1 pz Ryd( 3p) 0.00006 0.27603 17 C 1 pz Ryd( 5p) 0.00002 3.02919 18 C 1 dxy Ryd( 3d) 0.00089 1.54005 19 C 1 dxy Ryd( 4d) 0.00011 3.02274 20 C 1 dxz Ryd( 3d) 0.00061 1.53412 21 C 1 dxz Ryd( 4d) 0.00012 2.97360 22 C 1 dyz Ryd( 3d) 0.00079 1.53750 23 C 1 dyz Ryd( 4d) 0.00004 3.01629 24 C 1 dx2y2 Ryd( 3d) 0.00167 1.63727 25 C 1 dx2y2 Ryd( 4d) 0.00009 3.05135 26 C 1 dz2 Ryd( 3d) 0.00179 1.65447 27 C 1 dz2 Ryd( 4d) 0.00006 3.10765 28 C 2 S Cor( 1S) 1.99942 -10.15978 29 C 2 S Val( 2S) 0.86024 -0.18918 30 C 2 S Ryd( 3S) 0.00512 0.72017 31 C 2 S Ryd( 4S) 0.00011 4.96046 32 C 2 S Ryd( 5S) 0.00002 18.51958 33 C 2 px Val( 2p) 0.95168 -0.07566 34 C 2 px Ryd( 4p) 0.00490 1.22878 35 C 2 px Ryd( 3p) 0.00043 0.61263 36 C 2 px Ryd( 5p) 0.00015 2.39934 37 C 2 py Val( 2p) 0.77589 -0.09745 38 C 2 py Ryd( 4p) 0.00489 0.85537 39 C 2 py Ryd( 3p) 0.00053 0.47626 40 C 2 py Ryd( 5p) 0.00016 2.45236 41 C 2 pz Val( 2p) 0.78241 -0.05047 42 C 2 pz Ryd( 4p) 0.01163 0.91130 43 C 2 pz Ryd( 3p) 0.00052 0.49743 44 C 2 pz Ryd( 5p) 0.00010 2.55096 45 C 2 dxy Ryd( 4d) 0.00073 2.79237 46 C 2 dxy Ryd( 3d) 0.00005 2.66921 47 C 2 dxz Ryd( 4d) 0.00135 3.04132 48 C 2 dxz Ryd( 3d) 0.00004 2.90043 49 C 2 dyz Ryd( 4d) 0.00080 3.01672 50 C 2 dyz Ryd( 3d) 0.00009 2.63160 51 C 2 dx2y2 Ryd( 4d) 0.00089 2.85149 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.80182 53 C 2 dz2 Ryd( 4d) 0.00122 3.00161 54 C 2 dz2 Ryd( 3d) 0.00006 2.70447 55 C 3 S Cor( 1S) 1.99909 -10.06425 56 C 3 S Val( 2S) 1.08069 -0.27465 57 C 3 S Ryd( 4S) 0.00104 1.33619 58 C 3 S Ryd( 3S) 0.00015 1.20954 59 C 3 S Ryd( 5S) 0.00000 22.87692 60 C 3 px Val( 2p) 1.10629 -0.13061 61 C 3 px Ryd( 4p) 0.00337 0.79311 62 C 3 px Ryd( 3p) 0.00022 0.51679 63 C 3 px Ryd( 5p) 0.00014 3.01791 64 C 3 py Val( 2p) 1.18898 -0.12857 65 C 3 py Ryd( 4p) 0.00321 0.76633 66 C 3 py Ryd( 3p) 0.00012 0.36910 67 C 3 py Ryd( 5p) 0.00007 3.08234 68 C 3 pz Val( 2p) 1.17116 -0.13514 69 C 3 pz Ryd( 4p) 0.00186 0.64323 70 C 3 pz Ryd( 3p) 0.00014 0.29126 71 C 3 pz Ryd( 5p) 0.00008 3.03291 72 C 3 dxy Ryd( 3d) 0.00147 1.43888 73 C 3 dxy Ryd( 4d) 0.00018 3.37389 74 C 3 dxz Ryd( 3d) 0.00122 1.52608 75 C 3 dxz Ryd( 4d) 0.00015 3.34960 76 C 3 dyz Ryd( 3d) 0.00146 1.43793 77 C 3 dyz Ryd( 4d) 0.00014 3.37471 78 C 3 dx2y2 Ryd( 3d) 0.00154 1.43460 79 C 3 dx2y2 Ryd( 4d) 0.00017 3.29254 80 C 3 dz2 Ryd( 3d) 0.00091 1.32800 81 C 3 dz2 Ryd( 4d) 0.00017 3.31364 82 C 4 S Cor( 1S) 1.99942 -10.19029 83 C 4 S Val( 2S) 0.76107 -0.13940 84 C 4 S Ryd( 3S) 0.00442 0.85762 85 C 4 S Ryd( 4S) 0.00013 5.28925 86 C 4 S Ryd( 5S) 0.00004 18.00245 87 C 4 px Val( 2p) 0.85785 -0.06179 88 C 4 px Ryd( 4p) 0.00483 1.40440 89 C 4 px Ryd( 3p) 0.00054 0.55335 90 C 4 px Ryd( 5p) 0.00015 2.27255 91 C 4 py Val( 2p) 0.72810 -0.03317 92 C 4 py Ryd( 4p) 0.01522 1.03391 93 C 4 py Ryd( 3p) 0.00037 0.45083 94 C 4 py Ryd( 5p) 0.00017 2.58945 95 C 4 pz Val( 2p) 0.77436 -0.09285 96 C 4 pz Ryd( 4p) 0.00776 0.96966 97 C 4 pz Ryd( 3p) 0.00038 0.44188 98 C 4 pz Ryd( 5p) 0.00017 2.45766 99 C 4 dxy Ryd( 4d) 0.00185 3.19449 100 C 4 dxy Ryd( 3d) 0.00009 2.99379 101 C 4 dxz Ryd( 4d) 0.00121 2.84138 102 C 4 dxz Ryd( 3d) 0.00008 2.81227 103 C 4 dyz Ryd( 4d) 0.00106 3.12570 104 C 4 dyz Ryd( 3d) 0.00014 2.85614 105 C 4 dx2y2 Ryd( 3d) 0.00155 3.10690 106 C 4 dx2y2 Ryd( 4d) 0.00009 3.10785 107 C 4 dz2 Ryd( 4d) 0.00123 2.81778 108 C 4 dz2 Ryd( 3d) 0.00009 2.71487 109 O 5 S Cor( 1S) 1.99970 -18.96706 110 O 5 S Val( 2S) 1.62736 -0.89762 111 O 5 S Ryd( 3S) 0.00400 1.12269 112 O 5 S Ryd( 4S) 0.00020 1.32132 113 O 5 S Ryd( 5S) 0.00000 49.46464 114 O 5 px Val( 2p) 1.43776 -0.32576 115 O 5 px Ryd( 3p) 0.00218 1.10272 116 O 5 px Ryd( 4p) 0.00069 1.24844 117 O 5 px Ryd( 5p) 0.00006 4.89962 118 O 5 py Val( 2p) 1.72056 -0.34546 119 O 5 py Ryd( 3p) 0.00318 0.68946 120 O 5 py Ryd( 4p) 0.00061 0.91619 121 O 5 py Ryd( 5p) 0.00010 5.07963 122 O 5 pz Val( 2p) 1.75713 -0.33721 123 O 5 pz Ryd( 3p) 0.00259 0.62725 124 O 5 pz Ryd( 4p) 0.00062 0.89016 125 O 5 pz Ryd( 5p) 0.00003 4.96017 126 O 5 dxy Ryd( 3d) 0.00290 2.00864 127 O 5 dxy Ryd( 4d) 0.00006 7.03659 128 O 5 dxz Ryd( 3d) 0.00195 1.87545 129 O 5 dxz Ryd( 4d) 0.00005 6.97040 130 O 5 dyz Ryd( 3d) 0.00288 1.72719 131 O 5 dyz Ryd( 4d) 0.00003 6.87661 132 O 5 dx2y2 Ryd( 3d) 0.00245 1.87878 133 O 5 dx2y2 Ryd( 4d) 0.00006 6.98994 134 O 5 dz2 Ryd( 3d) 0.00208 1.73051 135 O 5 dz2 Ryd( 4d) 0.00002 6.89089 136 C 6 S Cor( 1S) 1.99922 -10.10557 137 C 6 S Val( 2S) 1.02667 -0.26073 138 C 6 S Ryd( 3S) 0.00403 0.95257 139 C 6 S Ryd( 4S) 0.00015 1.46318 140 C 6 S Ryd( 5S) 0.00000 22.72715 141 C 6 px Val( 2p) 0.76764 -0.08049 142 C 6 px Ryd( 4p) 0.00198 0.76954 143 C 6 px Ryd( 3p) 0.00049 0.42791 144 C 6 px Ryd( 5p) 0.00014 2.94260 145 C 6 py Val( 2p) 1.12634 -0.10692 146 C 6 py Ryd( 4p) 0.00261 0.77190 147 C 6 py Ryd( 3p) 0.00033 0.42789 148 C 6 py Ryd( 5p) 0.00019 2.85267 149 C 6 pz Val( 2p) 1.09658 -0.10185 150 C 6 pz Ryd( 4p) 0.00184 0.67179 151 C 6 pz Ryd( 3p) 0.00028 0.43609 152 C 6 pz Ryd( 5p) 0.00013 2.92570 153 C 6 dxy Ryd( 3d) 0.00116 2.05096 154 C 6 dxy Ryd( 4d) 0.00014 2.93626 155 C 6 dxz Ryd( 3d) 0.00111 1.96888 156 C 6 dxz Ryd( 4d) 0.00014 2.83272 157 C 6 dyz Ryd( 3d) 0.00062 1.89263 158 C 6 dyz Ryd( 4d) 0.00017 2.76592 159 C 6 dx2y2 Ryd( 3d) 0.00147 2.01703 160 C 6 dx2y2 Ryd( 4d) 0.00014 2.94956 161 C 6 dz2 Ryd( 3d) 0.00179 2.02068 162 C 6 dz2 Ryd( 4d) 0.00006 2.93435 163 C 7 S Cor( 1S) 1.99936 -10.03086 164 C 7 S Val( 2S) 1.09528 -0.26646 165 C 7 S Ryd( 3S) 0.00100 0.80757 166 C 7 S Ryd( 4S) 0.00019 0.87837 167 C 7 S Ryd( 5S) 0.00000 23.12440 168 C 7 px Val( 2p) 1.16056 -0.10228 169 C 7 px Ryd( 4p) 0.00177 0.64979 170 C 7 px Ryd( 3p) 0.00013 0.32339 171 C 7 px Ryd( 5p) 0.00005 3.10392 172 C 7 py Val( 2p) 1.12573 -0.10109 173 C 7 py Ryd( 4p) 0.00087 0.58588 174 C 7 py Ryd( 3p) 0.00019 0.24791 175 C 7 py Ryd( 5p) 0.00009 3.05257 176 C 7 pz Val( 2p) 1.19813 -0.10083 177 C 7 pz Ryd( 4p) 0.00097 0.58734 178 C 7 pz Ryd( 3p) 0.00009 0.24567 179 C 7 pz Ryd( 5p) 0.00003 3.10564 180 C 7 dxy Ryd( 3d) 0.00123 1.93409 181 C 7 dxy Ryd( 4d) 0.00004 2.92791 182 C 7 dxz Ryd( 3d) 0.00080 1.75955 183 C 7 dxz Ryd( 4d) 0.00005 2.78154 184 C 7 dyz Ryd( 3d) 0.00048 1.70616 185 C 7 dyz Ryd( 4d) 0.00003 2.70524 186 C 7 dx2y2 Ryd( 3d) 0.00073 1.81185 187 C 7 dx2y2 Ryd( 4d) 0.00008 2.82247 188 C 7 dz2 Ryd( 3d) 0.00155 1.92846 189 C 7 dz2 Ryd( 4d) 0.00003 2.95978 190 H 8 S Val( 1S) 0.79172 0.02193 191 H 8 S Ryd( 2S) 0.00049 0.71140 192 H 8 S Ryd( 3S) 0.00010 2.03714 193 H 8 px Ryd( 2p) 0.00025 2.69670 194 H 8 py Ryd( 2p) 0.00012 2.02130 195 H 8 pz Ryd( 2p) 0.00012 2.10554 196 H 9 S Val( 1S) 0.79608 0.02733 197 H 9 S Ryd( 2S) 0.00093 0.89637 198 H 9 S Ryd( 3S) 0.00017 1.87533 199 H 9 px Ryd( 2p) 0.00012 2.01795 200 H 9 py Ryd( 2p) 0.00010 2.02190 201 H 9 pz Ryd( 2p) 0.00026 2.79364 202 H 10 S Val( 1S) 0.79133 0.03141 203 H 10 S Ryd( 2S) 0.00090 0.94329 204 H 10 S Ryd( 3S) 0.00016 1.83849 205 H 10 px Ryd( 2p) 0.00014 2.14503 206 H 10 py Ryd( 2p) 0.00023 2.66450 207 H 10 pz Ryd( 2p) 0.00011 2.02683 208 H 11 S Val( 1S) 0.80766 0.02111 209 H 11 S Ryd( 2S) 0.00121 0.73059 210 H 11 S Ryd( 3S) 0.00022 2.20632 211 H 11 px Ryd( 2p) 0.00009 2.21673 212 H 11 py Ryd( 2p) 0.00014 2.11029 213 H 11 pz Ryd( 2p) 0.00032 2.92271 214 H 12 S Val( 1S) 0.81347 0.01626 215 H 12 S Ryd( 2S) 0.00119 0.69800 216 H 12 S Ryd( 3S) 0.00025 2.17907 217 H 12 px Ryd( 2p) 0.00016 2.37576 218 H 12 py Ryd( 2p) 0.00031 2.73674 219 H 12 pz Ryd( 2p) 0.00010 2.12374 220 O 13 S Cor( 1S) 1.99973 -18.84321 221 O 13 S Val( 2S) 1.69968 -0.89718 222 O 13 S Ryd( 4S) 0.00038 2.00074 223 O 13 S Ryd( 3S) 0.00017 1.28945 224 O 13 S Ryd( 5S) 0.00000 49.50232 225 O 13 px Val( 2p) 1.80488 -0.26671 226 O 13 px Ryd( 3p) 0.00274 0.65348 227 O 13 px Ryd( 4p) 0.00010 1.24154 228 O 13 px Ryd( 5p) 0.00001 5.08705 229 O 13 py Val( 2p) 1.57165 -0.29192 230 O 13 py Ryd( 3p) 0.00088 0.63371 231 O 13 py Ryd( 4p) 0.00010 1.27916 232 O 13 py Ryd( 5p) 0.00006 5.23992 233 O 13 pz Val( 2p) 1.49911 -0.27299 234 O 13 pz Ryd( 3p) 0.00102 0.59054 235 O 13 pz Ryd( 4p) 0.00008 1.17445 236 O 13 pz Ryd( 5p) 0.00003 5.05727 237 O 13 dxy Ryd( 3d) 0.00430 1.73720 238 O 13 dxy Ryd( 4d) 0.00005 6.92650 239 O 13 dxz Ryd( 3d) 0.00230 1.63800 240 O 13 dxz Ryd( 4d) 0.00003 6.84199 241 O 13 dyz Ryd( 3d) 0.00646 1.99235 242 O 13 dyz Ryd( 4d) 0.00003 6.99143 243 O 13 dx2y2 Ryd( 3d) 0.00453 1.78165 244 O 13 dx2y2 Ryd( 4d) 0.00003 6.90809 245 O 13 dz2 Ryd( 3d) 0.00413 1.60660 246 O 13 dz2 Ryd( 4d) 0.00003 6.85881 247 H 14 S Val( 1S) 0.75995 0.01234 248 H 14 S Ryd( 2S) 0.00090 0.73502 249 H 14 S Ryd( 3S) 0.00010 2.12117 250 H 14 px Ryd( 2p) 0.00015 2.26794 251 H 14 py Ryd( 2p) 0.00025 2.66099 252 H 14 pz Ryd( 2p) 0.00012 2.06573 253 H 15 S Val( 1S) 0.75811 0.00713 254 H 15 S Ryd( 2S) 0.00107 0.84820 255 H 15 S Ryd( 3S) 0.00013 2.00562 256 H 15 px Ryd( 2p) 0.00012 2.09659 257 H 15 py Ryd( 2p) 0.00013 2.14375 258 H 15 pz Ryd( 2p) 0.00024 2.72628 259 O 16 S Cor( 1S) 1.99974 -18.85516 260 O 16 S Val( 2S) 1.69105 -0.90514 261 O 16 S Ryd( 4S) 0.00051 1.52959 262 O 16 S Ryd( 3S) 0.00011 1.38983 263 O 16 S Ryd( 5S) 0.00000 49.49980 264 O 16 px Val( 2p) 1.80073 -0.28053 265 O 16 px Ryd( 3p) 0.00513 0.69755 266 O 16 px Ryd( 4p) 0.00009 1.17331 267 O 16 px Ryd( 5p) 0.00001 5.18782 268 O 16 py Val( 2p) 1.49647 -0.27693 269 O 16 py Ryd( 3p) 0.00163 0.60374 270 O 16 py Ryd( 4p) 0.00007 1.03665 271 O 16 py Ryd( 5p) 0.00002 5.10752 272 O 16 pz Val( 2p) 1.53087 -0.30429 273 O 16 pz Ryd( 3p) 0.00084 0.59967 274 O 16 pz Ryd( 4p) 0.00009 1.20830 275 O 16 pz Ryd( 5p) 0.00005 5.31219 276 O 16 dxy Ryd( 3d) 0.00212 1.60336 277 O 16 dxy Ryd( 4d) 0.00001 6.80568 278 O 16 dxz Ryd( 3d) 0.00485 1.81190 279 O 16 dxz Ryd( 4d) 0.00005 6.93847 280 O 16 dyz Ryd( 3d) 0.00550 1.87199 281 O 16 dyz Ryd( 4d) 0.00003 6.95158 282 O 16 dx2y2 Ryd( 3d) 0.00179 1.61161 283 O 16 dx2y2 Ryd( 4d) 0.00003 6.82310 284 O 16 dz2 Ryd( 3d) 0.00623 1.77313 285 O 16 dz2 Ryd( 4d) 0.00002 6.91919 286 H 17 S Val( 1S) 0.76980 0.02674 287 H 17 S Ryd( 2S) 0.00133 0.86346 288 H 17 S Ryd( 3S) 0.00009 1.88310 289 H 17 px Ryd( 2p) 0.00013 2.19297 290 H 17 py Ryd( 2p) 0.00018 2.34741 291 H 17 pz Ryd( 2p) 0.00017 2.17780 292 H 18 S Val( 1S) 0.78140 0.00421 293 H 18 S Ryd( 2S) 0.00077 0.55951 294 H 18 S Ryd( 3S) 0.00007 2.18219 295 H 18 px Ryd( 2p) 0.00012 1.97750 296 H 18 py Ryd( 2p) 0.00012 1.96876 297 H 18 pz Ryd( 2p) 0.00022 2.73183 298 H 19 S Val( 1S) 0.77247 0.00581 299 H 19 S Ryd( 2S) 0.00072 0.60372 300 H 19 S Ryd( 3S) 0.00008 2.14764 301 H 19 px Ryd( 2p) 0.00016 2.17961 302 H 19 py Ryd( 2p) 0.00020 2.55679 303 H 19 pz Ryd( 2p) 0.00011 1.90749 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom O 13 Population inversion found on atom O 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66756 1.99926 4.65713 0.01117 6.66756 C 2 0.59654 1.99942 3.37022 0.03382 5.40346 C 3 -0.56403 1.99909 4.54712 0.01782 6.56403 C 4 0.83763 1.99942 3.12138 0.04157 5.16237 O 5 -0.56925 1.99970 6.54281 0.02675 8.56925 C 6 -0.03542 1.99922 4.01722 0.01898 6.03542 C 7 -0.58946 1.99936 4.57969 0.01040 6.58946 H 8 0.20720 0.00000 0.79172 0.00108 0.79280 H 9 0.20234 0.00000 0.79608 0.00158 0.79766 H 10 0.20712 0.00000 0.79133 0.00155 0.79288 H 11 0.19035 0.00000 0.80766 0.00199 0.80965 H 12 0.18452 0.00000 0.81347 0.00201 0.81548 O 13 -0.60251 1.99973 6.57532 0.02746 8.60251 H 14 0.23852 0.00000 0.75995 0.00152 0.76148 H 15 0.24020 0.00000 0.75811 0.00169 0.75980 O 16 -0.54805 1.99974 6.51912 0.02920 8.54805 H 17 0.22830 0.00000 0.76980 0.00190 0.77170 H 18 0.21729 0.00000 0.78140 0.00131 0.78271 H 19 0.22626 0.00000 0.77247 0.00127 0.77374 ======================================================================= * Total * 0.00000 17.99494 51.77200 0.23307 70.00000 Natural Population -------------------------------------------------------- Core 17.99494 ( 99.9719% of 18) Valence 51.77200 ( 99.5615% of 52) Natural Minimal Basis 69.76693 ( 99.6670% of 70) Natural Rydberg Basis 0.23307 ( 0.3330% of 70) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.86)2p( 2.51)3S( 0.01)4p( 0.02) C 3 [core]2S( 1.08)2p( 3.47)3d( 0.01)4p( 0.01) C 4 [core]2S( 0.76)2p( 2.36)4p( 0.03)4d( 0.01) O 5 [core]2S( 1.63)2p( 4.92)3p( 0.01)3d( 0.01) C 6 [core]2S( 1.03)2p( 2.99)3d( 0.01)4p( 0.01) C 7 [core]2S( 1.10)2p( 3.48) H 8 1S( 0.79) H 9 1S( 0.80) H 10 1S( 0.79) H 11 1S( 0.81) H 12 1S( 0.81) O 13 [core]2S( 1.70)2p( 4.88)3d( 0.02) H 14 1S( 0.76) H 15 1S( 0.76) O 16 [core]2S( 1.69)2p( 4.83)3p( 0.01)3d( 0.02) H 17 1S( 0.77) H 18 1S( 0.78) H 19 1S( 0.77) 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 68.38544 1.61456 9 22 0 4 6 3 0.17 2(2) 1.90 67.56715 2.43285 9 23 0 3 4 3 1.04 3(3) 1.90 68.20437 1.79563 9 22 0 4 5 3 0.17 4(4) 1.90 67.56715 2.43285 9 23 0 3 4 3 1.04 5(5) 1.90 68.20437 1.79563 9 22 0 4 5 3 0.17 6(6) 1.90 67.56715 2.43285 9 23 0 3 4 3 1.04 7(7) 1.90 68.20437 1.79563 9 22 0 4 5 3 0.17 8(8) 1.90 67.56715 2.43285 9 23 0 3 4 3 1.04 9(9) 1.90 68.20437 1.79563 9 22 0 4 5 3 0.17 10(1) 1.80 68.56585 1.43415 9 21 0 5 3 3 0.17 11(2) 1.80 68.56262 1.43738 9 21 0 5 1 2 0.75 12(3) 1.80 68.56585 1.43415 9 21 0 5 3 3 0.17 13(1) 1.70 69.09950 0.90050 9 20 0 6 0 2 0.17 14(2) 1.70 69.09950 0.90050 9 20 0 6 0 2 0.17 15(1) 1.60 69.09950 0.90050 9 20 0 6 0 2 0.17 16(2) 1.60 69.09950 0.90050 9 20 0 6 0 2 0.17 17(1) 1.50 69.09950 0.90050 9 20 0 6 0 2 0.17 18(2) 1.50 69.09950 0.90050 9 20 0 6 0 2 0.17 19(1) 1.70 69.09950 0.90050 9 20 0 6 0 2 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99492 ( 99.972% of 18) Valence Lewis 51.10459 ( 98.278% of 52) ================== ============================ Total Lewis 69.09950 ( 98.714% of 70) ----------------------------------------------------- Valence non-Lewis 0.76787 ( 1.097% of 70) Rydberg non-Lewis 0.13262 ( 0.189% of 70) ================== ============================ Total non-Lewis 0.90050 ( 1.286% of 70) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98921) BD ( 1) C 1 - C 2 ( 51.00%) 0.7142* C 1 s( 28.14%)p 2.55( 71.71%)d 0.01( 0.16%) -0.0002 -0.5304 -0.0039 0.0090 -0.0002 0.8052 -0.0070 -0.0131 -0.0018 -0.0910 -0.0022 0.0041 0.0010 -0.2454 0.0067 0.0016 0.0001 0.0081 -0.0004 0.0178 -0.0006 -0.0045 0.0015 -0.0302 0.0018 0.0155 -0.0011 ( 49.00%) 0.7000* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) -0.0001 -0.5938 -0.0156 0.0006 -0.0003 -0.7653 -0.0018 0.0067 0.0056 0.1157 -0.0081 0.0035 -0.0026 0.2174 0.0133 -0.0080 0.0005 0.0023 0.0000 0.0088 -0.0016 -0.0057 0.0005 -0.0137 0.0025 0.0082 -0.0012 2. (1.98761) BD ( 1) C 1 - H 17 ( 61.39%) 0.7835* C 1 s( 24.86%)p 3.02( 75.07%)d 0.00( 0.07%) -0.0001 0.4985 -0.0007 0.0041 0.0003 0.4019 -0.0075 0.0061 0.0003 -0.6081 -0.0061 -0.0037 -0.0006 0.4681 0.0100 0.0006 0.0000 -0.0133 -0.0029 0.0090 0.0038 -0.0201 -0.0039 -0.0056 -0.0035 -0.0006 0.0005 ( 38.61%) 0.6214* H 17 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0011 0.0004 -0.0064 0.0108 -0.0093 3. (1.97487) BD ( 1) C 1 - H 18 ( 60.60%) 0.7784* C 1 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.11%) 0.0001 -0.4870 0.0001 -0.0023 0.0002 -0.0381 0.0152 -0.0032 0.0011 0.2243 -0.0046 0.0007 0.0008 0.8424 0.0018 0.0019 0.0004 -0.0038 0.0019 -0.0050 0.0024 -0.0106 -0.0026 -0.0032 0.0037 -0.0292 -0.0032 ( 39.40%) 0.6277* H 18 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0008 -0.0002 0.0016 -0.0037 -0.0144 4. (1.96799) BD ( 1) C 1 - H 19 ( 60.91%) 0.7804* C 1 s( 23.25%)p 3.30( 76.64%)d 0.00( 0.11%) -0.0001 0.4822 -0.0006 0.0031 -0.0002 0.4319 -0.0136 0.0034 -0.0005 0.7551 0.0082 0.0010 0.0013 0.0970 0.0009 -0.0010 0.0008 0.0171 0.0052 -0.0021 0.0037 0.0072 -0.0003 -0.0206 0.0005 -0.0165 -0.0003 ( 39.09%) 0.6252* H 19 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0006 0.0002 -0.0074 -0.0127 -0.0015 5. (1.97399) BD ( 1) C 2 - C 3 ( 47.30%) 0.6877* C 2 s( 33.51%)p 1.98( 66.44%)d 0.00( 0.04%) 0.0003 0.5787 0.0169 0.0016 0.0010 -0.5007 -0.0073 0.0075 0.0049 0.4745 0.0050 -0.0086 -0.0032 -0.4339 -0.0029 0.0078 0.0013 -0.0109 0.0029 0.0145 -0.0017 -0.0079 0.0025 -0.0037 -0.0017 -0.0011 0.0006 ( 52.70%) 0.7260* C 3 s( 26.93%)p 2.71( 72.96%)d 0.00( 0.11%) 0.0000 0.5189 0.0042 -0.0052 -0.0002 0.4746 -0.0089 -0.0050 -0.0036 -0.4991 0.0019 0.0036 0.0005 0.5051 0.0053 -0.0034 0.0014 -0.0188 -0.0016 0.0156 0.0038 -0.0217 -0.0007 -0.0014 -0.0006 0.0038 -0.0012 6. (1.99626) BD ( 1) C 2 - O 16 ( 34.09%) 0.5839* C 2 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.12%) 0.0000 -0.5567 0.0482 0.0005 0.0022 0.2924 -0.0176 -0.0015 0.0008 0.3607 -0.0319 -0.0026 0.0017 -0.6832 0.0534 0.0039 -0.0034 -0.0115 -0.0007 0.0174 -0.0036 0.0188 -0.0069 0.0037 0.0016 -0.0181 0.0028 ( 65.91%) 0.8118* O 16 s( 43.50%)p 1.29( 55.99%)d 0.01( 0.51%) 0.0000 -0.6595 0.0092 0.0026 0.0002 -0.2694 0.0072 0.0000 0.0005 -0.3386 0.0061 -0.0009 0.0009 0.6102 -0.0118 0.0018 -0.0016 -0.0213 -0.0010 0.0359 0.0021 0.0442 0.0025 0.0060 0.0002 -0.0370 -0.0019 7. (1.98332) BD ( 2) C 2 - O 16 ( 32.94%) 0.5739* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0046 -0.0003 0.0011 0.0003 0.2770 0.0064 0.0039 0.0032 0.7925 0.0224 0.0135 0.0110 0.5408 0.0157 0.0100 0.0071 -0.0162 -0.0026 0.0010 -0.0002 0.0159 0.0025 0.0089 0.0005 0.0294 0.0038 ( 67.06%) 0.8189* O 16 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 -0.0049 0.0012 0.0000 0.0000 0.2765 -0.0055 -0.0006 -0.0006 0.7839 -0.0134 0.0027 -0.0021 0.5518 -0.0098 0.0020 -0.0015 0.0258 0.0000 -0.0021 0.0000 -0.0260 0.0000 -0.0164 -0.0001 -0.0510 -0.0002 8. (1.97797) BD ( 1) C 3 - C 4 ( 51.90%) 0.7204* C 3 s( 26.91%)p 2.71( 72.94%)d 0.01( 0.14%) 0.0002 0.5187 0.0094 -0.0044 0.0006 -0.7629 0.0078 0.0040 0.0015 0.1642 -0.0118 0.0012 -0.0003 0.3466 0.0065 -0.0044 0.0000 -0.0110 0.0001 -0.0228 -0.0029 -0.0029 0.0047 0.0265 0.0004 -0.0046 -0.0023 ( 48.10%) 0.6935* C 4 s( 37.53%)p 1.66( 62.43%)d 0.00( 0.04%) -0.0002 0.6121 0.0251 0.0000 0.0012 0.7079 0.0256 -0.0109 -0.0041 -0.1332 -0.0092 0.0053 0.0022 -0.3234 -0.0031 0.0030 0.0005 -0.0105 0.0019 -0.0103 0.0038 -0.0024 -0.0021 0.0105 -0.0049 0.0006 0.0031 9. (1.96417) BD ( 1) C 3 - H 14 ( 61.59%) 0.7848* C 3 s( 23.21%)p 3.31( 76.71%)d 0.00( 0.08%) -0.0003 0.4817 -0.0050 0.0057 0.0002 0.4224 0.0046 0.0020 0.0002 0.7530 0.0029 0.0049 0.0016 -0.1468 0.0089 -0.0042 -0.0010 0.0206 0.0053 -0.0010 -0.0018 -0.0027 -0.0028 -0.0084 -0.0061 -0.0150 -0.0021 ( 38.41%) 0.6198* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0009 0.0002 -0.0059 -0.0146 0.0026 10. (1.95848) BD ( 1) C 3 - H 15 ( 61.60%) 0.7849* C 3 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) 0.0002 -0.4789 0.0021 -0.0039 0.0004 0.1121 -0.0013 -0.0018 -0.0020 0.3944 0.0102 0.0002 -0.0003 0.7755 -0.0024 0.0035 0.0022 -0.0007 -0.0032 -0.0063 -0.0015 -0.0229 -0.0040 0.0087 0.0000 -0.0140 -0.0063 ( 38.40%) 0.6197* H 15 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 0.0000 -0.0023 -0.0065 -0.0139 11. (1.99273) BD ( 1) C 4 - O 5 ( 31.01%) 0.5569* C 4 s( 28.04%)p 2.56( 71.82%)d 0.00( 0.14%) 0.0000 0.5295 -0.0021 0.0010 -0.0007 -0.6243 0.0102 0.0035 0.0025 -0.5549 0.0345 0.0009 0.0046 -0.1378 0.0182 -0.0005 0.0013 0.0298 -0.0084 0.0116 -0.0006 0.0055 -0.0044 -0.0011 -0.0011 -0.0141 0.0049 ( 68.99%) 0.8306* O 5 s( 32.68%)p 2.05( 67.06%)d 0.01( 0.26%) -0.0001 0.5716 -0.0047 0.0021 -0.0002 0.5514 -0.0085 -0.0043 -0.0009 0.5772 -0.0040 -0.0012 -0.0029 0.1823 0.0007 -0.0017 -0.0014 0.0372 0.0022 0.0148 0.0012 0.0228 0.0006 -0.0129 -0.0009 -0.0180 -0.0008 12. (1.99647) BD ( 1) C 4 - O 13 ( 34.65%) 0.5886* C 4 s( 34.40%)p 1.90( 65.50%)d 0.00( 0.11%) 0.0001 0.5855 -0.0344 0.0000 -0.0021 -0.1875 0.0062 0.0004 0.0018 0.6596 -0.0497 -0.0052 0.0020 0.4255 -0.0346 -0.0052 -0.0007 -0.0116 0.0012 -0.0059 0.0026 0.0226 -0.0076 -0.0168 0.0050 0.0000 0.0011 ( 65.35%) 0.8084* O 13 s( 41.64%)p 1.39( 57.84%)d 0.01( 0.53%) 0.0000 0.6452 0.0064 -0.0060 -0.0001 0.1240 -0.0036 0.0014 -0.0005 -0.5876 0.0130 -0.0007 0.0019 -0.4662 0.0103 -0.0015 0.0017 -0.0160 -0.0014 -0.0108 -0.0011 0.0579 0.0038 -0.0389 -0.0024 0.0013 0.0000 13. (1.99083) BD ( 2) C 4 - O 13 ( 30.16%) 0.5491* C 4 s( 0.06%)p99.99( 99.77%)d 2.68( 0.17%) 0.0001 0.0250 -0.0025 -0.0002 0.0000 0.2669 0.0101 0.0060 0.0035 -0.4834 -0.0215 -0.0130 -0.0102 0.8314 0.0193 0.0120 0.0129 0.0138 0.0034 -0.0019 -0.0020 0.0163 0.0019 0.0139 0.0008 0.0319 0.0020 ( 69.84%) 0.8357* O 13 s( 0.09%)p99.99( 99.51%)d 4.68( 0.41%) 0.0000 0.0294 0.0018 -0.0014 0.0000 0.2848 -0.0029 -0.0005 -0.0002 -0.5357 0.0059 0.0002 0.0008 0.7918 -0.0068 0.0028 -0.0018 -0.0201 -0.0003 -0.0021 0.0001 -0.0205 0.0000 -0.0243 -0.0004 -0.0515 -0.0003 14. (1.98803) BD ( 1) O 5 - C 6 ( 69.71%) 0.8350* O 5 s( 28.19%)p 2.54( 71.64%)d 0.01( 0.17%) 0.0001 -0.5307 0.0168 -0.0019 0.0000 0.7578 -0.0122 -0.0109 0.0012 -0.0841 -0.0097 0.0008 0.0027 -0.3669 -0.0015 0.0041 0.0013 0.0163 0.0017 0.0296 0.0014 -0.0169 0.0011 -0.0153 -0.0017 0.0036 -0.0004 ( 30.29%) 0.5503* C 6 s( 19.40%)p 4.14( 80.41%)d 0.01( 0.19%) -0.0001 -0.4394 0.0304 -0.0011 0.0010 -0.8113 0.0219 0.0062 -0.0009 0.0608 -0.0175 0.0085 -0.0006 0.3754 -0.0206 0.0032 -0.0005 0.0000 0.0078 0.0258 0.0095 -0.0017 -0.0019 -0.0298 -0.0061 0.0117 -0.0004 15. (1.99115) BD ( 1) C 6 - C 7 ( 50.57%) 0.7112* C 6 s( 31.01%)p 2.22( 68.90%)d 0.00( 0.08%) 0.0000 0.5559 -0.0326 -0.0013 0.0002 -0.4620 0.0074 0.0096 0.0008 -0.6455 0.0030 0.0098 -0.0019 -0.2423 -0.0012 0.0024 -0.0014 0.0192 -0.0010 0.0095 -0.0007 0.0130 -0.0012 -0.0113 0.0010 -0.0086 0.0005 ( 49.43%) 0.7030* C 7 s( 29.04%)p 2.44( 70.84%)d 0.00( 0.12%) 0.0003 0.5384 -0.0236 0.0011 -0.0001 0.4757 -0.0072 0.0067 -0.0019 0.6519 -0.0135 0.0110 -0.0014 0.2381 -0.0061 0.0043 -0.0001 0.0264 -0.0031 0.0081 0.0000 0.0129 -0.0018 -0.0068 0.0001 -0.0137 0.0019 16. (1.98495) BD ( 1) C 6 - H 11 ( 59.90%) 0.7739* C 6 s( 24.96%)p 3.00( 74.92%)d 0.00( 0.12%) 0.0000 0.4991 0.0221 0.0006 0.0002 0.1285 0.0062 -0.0034 -0.0003 0.0153 -0.0073 -0.0036 -0.0021 0.8556 0.0113 0.0072 0.0007 0.0011 -0.0013 0.0128 -0.0011 -0.0019 0.0016 -0.0047 0.0027 0.0320 -0.0005 ( 40.10%) 0.6332* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 -0.0004 -0.0010 -0.0031 -0.0182 17. (1.98519) BD ( 1) C 6 - H 12 ( 59.62%) 0.7722* C 6 s( 24.88%)p 3.01( 75.00%)d 0.00( 0.12%) 0.0000 0.4983 0.0221 -0.0001 0.0001 -0.3292 -0.0029 -0.0081 -0.0013 0.7591 0.0068 0.0034 -0.0005 -0.2551 -0.0125 -0.0026 -0.0018 -0.0175 -0.0003 0.0119 -0.0032 -0.0157 -0.0001 -0.0196 -0.0003 -0.0091 -0.0008 ( 40.38%) 0.6354* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0032 -0.0005 0.0075 -0.0169 0.0018 18. (1.98150) BD ( 1) C 7 - H 8 ( 60.16%) 0.7756* C 7 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.10%) 0.0001 -0.4820 -0.0076 -0.0002 -0.0003 0.7946 -0.0004 -0.0055 -0.0007 -0.0499 -0.0122 -0.0007 -0.0011 -0.3640 -0.0076 0.0015 -0.0004 0.0058 0.0000 0.0216 0.0004 -0.0060 0.0028 -0.0191 -0.0022 0.0065 -0.0001 ( 39.84%) 0.6312* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0001 -0.0002 -0.0154 -0.0006 0.0061 19. (1.98802) BD ( 1) C 7 - H 9 ( 60.20%) 0.7759* C 7 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 -0.4882 -0.0067 0.0004 0.0001 0.1015 -0.0047 -0.0026 0.0019 0.0119 -0.0115 -0.0011 -0.0006 0.8660 0.0062 -0.0017 0.0010 -0.0020 0.0023 -0.0046 -0.0005 0.0028 -0.0012 -0.0006 -0.0007 -0.0299 -0.0019 ( 39.80%) 0.6309* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 -0.0024 -0.0013 -0.0158 20. (1.98789) BD ( 1) C 7 - H 10 ( 60.43%) 0.7774* C 7 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 -0.4891 -0.0069 0.0003 0.0001 -0.3606 -0.0108 -0.0012 0.0006 0.7551 -0.0008 -0.0032 0.0014 -0.2435 -0.0082 0.0009 -0.0016 0.0190 0.0020 -0.0083 0.0015 0.0139 0.0008 0.0122 0.0015 0.0123 -0.0004 ( 39.57%) 0.6290* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0014 0.0000 0.0059 -0.0143 0.0039 21. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 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 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 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 23. (1.99909) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 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 24. (1.99942) CR ( 1) C 4 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 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99970) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 26. (1.99921) CR ( 1) C 6 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 27. (1.99936) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99973) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99974) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -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 30. (1.96681) LP ( 1) O 5 s( 39.07%)p 1.56( 60.81%)d 0.00( 0.12%) -0.0002 0.6249 0.0124 -0.0015 0.0001 0.1444 -0.0009 -0.0038 0.0003 -0.6094 -0.0071 -0.0066 -0.0029 -0.4644 -0.0072 -0.0057 -0.0021 0.0083 -0.0012 0.0017 0.0003 -0.0248 0.0008 0.0217 -0.0019 -0.0036 0.0009 31. (1.78661) LP ( 2) O 5 s( 0.02%)p99.99( 99.82%)d10.23( 0.17%) 0.0000 0.0113 0.0056 0.0021 0.0000 -0.3123 0.0008 0.0028 0.0007 0.5349 0.0030 0.0025 -0.0005 -0.7838 -0.0035 -0.0038 0.0003 -0.0065 -0.0002 -0.0122 0.0010 -0.0164 0.0009 -0.0206 0.0012 -0.0281 0.0008 32. (1.97836) LP ( 1) O 13 s( 58.22%)p 0.72( 41.68%)d 0.00( 0.10%) -0.0005 0.7630 -0.0034 0.0035 0.0001 -0.1130 0.0028 0.0004 -0.0009 0.5206 -0.0015 0.0017 0.0036 0.3646 -0.0030 0.0007 0.0025 0.0060 0.0003 0.0051 0.0005 -0.0258 -0.0007 0.0165 0.0002 0.0015 0.0001 33. (1.85103) LP ( 2) O 13 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0001 0.0026 -0.0009 0.0005 -0.0001 -0.9418 -0.0143 0.0037 -0.0002 -0.3021 -0.0028 0.0011 0.0004 0.1343 0.0024 0.0002 0.0000 0.0411 -0.0019 0.0324 -0.0015 0.0043 -0.0004 -0.0235 0.0012 -0.0078 0.0003 34. (1.97743) LP ( 1) O 16 s( 56.44%)p 0.77( 43.44%)d 0.00( 0.11%) -0.0005 0.7513 0.0054 0.0016 0.0001 -0.2325 0.0034 0.0025 -0.0019 -0.2947 -0.0007 -0.0018 -0.0019 0.5418 -0.0003 0.0020 0.0037 -0.0078 0.0002 0.0164 0.0003 0.0223 0.0003 0.0009 -0.0003 -0.0169 0.0000 35. (1.88371) LP ( 2) O 16 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 -0.0026 0.0057 0.0030 -0.0001 0.8907 0.0173 -0.0046 0.0000 -0.4235 -0.0078 0.0005 0.0002 0.1553 0.0025 -0.0007 0.0001 0.0146 -0.0011 -0.0365 0.0020 0.0226 -0.0013 0.0259 -0.0013 -0.0112 0.0005 36. (0.00236) RY*( 1) C 1 s( 3.36%)p27.77( 93.16%)d 1.04( 3.48%) 0.0000 0.0020 -0.0064 0.1830 -0.0014 -0.0029 0.1605 0.0672 0.0549 0.0129 -0.5705 -0.0182 0.0169 -0.0095 0.7551 0.0074 -0.0428 -0.0551 -0.0678 0.0014 0.0960 -0.0169 -0.0295 0.0990 -0.0699 -0.0021 -0.0460 37. (0.00121) RY*( 2) C 1 s( 20.87%)p 2.40( 50.05%)d 1.39( 29.07%) 0.0000 0.0076 0.4529 0.0593 0.0061 0.0129 0.6721 0.0980 -0.0091 -0.0036 -0.0127 -0.0192 0.0609 -0.0016 -0.1795 -0.0040 -0.0498 0.2985 -0.1382 -0.3244 0.1485 -0.0979 0.0481 -0.0401 0.0468 0.1831 -0.0775 38. (0.00037) RY*( 3) C 1 s( 7.30%)p 6.30( 45.98%)d 6.40( 46.72%) 0.0000 0.0047 0.2294 -0.1413 -0.0208 0.0200 0.1466 -0.1170 0.1112 0.0120 -0.4330 0.2382 -0.1725 0.0046 -0.3624 -0.0240 0.0761 -0.2993 -0.0350 0.2264 -0.2601 0.2594 -0.0895 0.3428 -0.2360 0.0948 -0.0028 39. (0.00029) RY*( 4) C 1 s( 1.56%)p22.10( 34.46%)d41.03( 63.98%) 0.0000 0.0045 0.1227 0.0132 -0.0186 0.0073 0.3567 -0.1773 0.1460 -0.0077 0.1899 0.1276 -0.0641 -0.0249 0.0966 -0.3055 0.0687 -0.3185 0.2803 0.0571 0.1069 -0.0881 -0.0023 -0.0350 0.1289 -0.6077 0.2238 40. (0.00018) RY*( 5) C 1 s( 2.62%)p 8.69( 22.73%)d28.55( 74.65%) 0.0000 0.0006 0.1292 -0.0968 -0.0098 0.0008 0.0728 -0.1208 0.0931 -0.0009 0.2792 -0.1367 0.1121 0.0034 0.1982 -0.1428 0.1730 0.4523 0.1090 0.4772 -0.1314 -0.1147 -0.0530 0.3735 -0.1911 -0.0281 -0.3038 41. (0.00011) RY*( 6) C 1 s( 34.38%)p 1.51( 51.90%)d 0.40( 13.72%) 0.0000 -0.0050 0.5253 0.2602 -0.0123 -0.0192 -0.4575 -0.0403 0.2454 0.0031 0.0237 0.3303 -0.1123 0.0088 0.0694 -0.3467 -0.0093 0.0499 -0.0531 0.0190 0.0615 -0.1970 0.0690 -0.2016 -0.0593 0.1939 0.0494 42. (0.00007) RY*( 7) C 1 s( 1.29%)p46.61( 60.07%)d29.98( 38.64%) 43. (0.00003) RY*( 8) C 1 s( 16.13%)p 1.84( 29.61%)d 3.36( 54.26%) 44. (0.00003) RY*( 9) C 1 s( 6.58%)p 6.29( 41.37%)d 7.91( 52.05%) 45. (0.00001) RY*(10) C 1 s( 53.28%)p 0.40( 21.40%)d 0.48( 25.32%) 46. (0.00002) RY*(11) C 1 s( 1.74%)p39.97( 69.36%)d16.66( 28.90%) 47. (0.00000) RY*(12) C 1 s( 0.12%)p99.99( 94.07%)d46.76( 5.81%) 48. (0.00000) RY*(13) C 1 s( 28.26%)p 2.22( 62.69%)d 0.32( 9.05%) 49. (0.00000) RY*(14) C 1 s( 0.11%)p50.82( 5.40%)d99.99( 94.49%) 50. (0.00000) RY*(15) C 1 s( 98.42%)p 0.01( 1.40%)d 0.00( 0.18%) 51. (0.00000) RY*(16) C 1 s( 0.19%)p29.52( 5.70%)d99.99( 94.11%) 52. (0.00000) RY*(17) C 1 s( 7.16%)p 2.43( 17.40%)d10.54( 75.44%) 53. (0.00000) RY*(18) C 1 s( 0.61%)p13.13( 7.96%)d99.99( 91.44%) 54. (0.00000) RY*(19) C 1 s( 1.46%)p65.05( 95.26%)d 2.24( 3.28%) 55. (0.00000) RY*(20) C 1 s( 5.93%)p 0.51( 3.02%)d15.35( 91.05%) 56. (0.00001) RY*(21) C 1 s( 8.50%)p 9.65( 82.08%)d 1.11( 9.42%) 57. (0.00000) RY*(22) C 1 s( 0.18%)p30.20( 5.31%)d99.99( 94.51%) 58. (0.01648) RY*( 1) C 2 s( 17.21%)p 4.80( 82.68%)d 0.01( 0.11%) 0.0000 0.0453 0.4121 0.0036 -0.0156 -0.0147 -0.3334 0.0034 0.0034 -0.0316 -0.4053 0.0142 0.0094 0.0540 0.7390 -0.0205 -0.0176 0.0053 0.0060 -0.0068 -0.0187 -0.0068 -0.0208 -0.0038 0.0030 0.0068 0.0113 59. (0.00453) RY*( 2) C 2 s( 2.07%)p34.70( 71.88%)d12.58( 26.05%) 0.0000 -0.0093 0.1178 -0.0816 -0.0098 -0.0114 -0.6923 -0.1496 0.0027 0.0035 0.3842 0.1482 0.0483 -0.0032 -0.1740 -0.1169 -0.0324 0.1283 -0.0461 -0.3511 0.0299 0.1894 -0.0614 0.2636 0.0204 -0.0904 -0.0073 60. (0.00165) RY*( 3) C 2 s( 0.34%)p99.99( 47.40%)d99.99( 52.27%) 0.0000 0.0073 0.0574 -0.0052 -0.0021 -0.0238 0.5613 -0.2937 0.0617 -0.0022 -0.0308 0.1128 0.0686 -0.0103 0.2003 -0.0974 0.0115 0.0617 -0.0747 -0.4537 0.0050 0.3514 -0.0133 0.4234 0.0507 -0.0231 0.0363 61. (0.00156) RY*( 4) C 2 s( 0.00%)p 1.00( 56.31%)d 0.78( 43.68%) 0.0000 -0.0026 0.0018 0.0049 0.0020 -0.0053 0.0285 0.0387 0.0488 -0.0382 0.6035 -0.1744 0.1750 -0.0209 0.3474 -0.0058 0.1027 -0.3020 -0.0371 0.1949 0.0017 0.1478 0.0936 0.0129 0.0372 0.5070 0.1305 62. (0.00083) RY*( 5) C 2 s( 3.25%)p13.68( 44.43%)d16.12( 52.33%) 0.0000 -0.0007 0.1614 -0.0802 -0.0012 -0.0139 -0.0274 -0.1161 0.0758 -0.0142 0.0019 -0.3252 0.1062 0.0317 -0.0826 0.5022 -0.2165 -0.3347 -0.0250 0.2899 -0.0586 0.2227 -0.0974 0.2892 0.0307 -0.4214 0.0437 63. (0.00040) RY*( 6) C 2 s( 20.31%)p 0.38( 7.68%)d 3.55( 72.01%) 0.0000 -0.0055 0.4481 -0.0055 0.0472 -0.0038 0.1320 0.1296 -0.0252 -0.0045 0.0957 0.0670 0.0129 0.0078 -0.1393 0.0589 -0.0719 0.5884 0.1688 0.3891 0.1116 -0.0767 0.0590 0.3389 0.1272 0.1825 0.0880 64. (0.00027) RY*( 7) C 2 s( 18.90%)p 3.30( 62.37%)d 0.99( 18.73%) 0.0000 -0.0064 0.4035 0.1541 0.0485 -0.0075 0.1042 0.5593 -0.4359 -0.0039 0.0187 -0.1992 0.1703 0.0101 -0.1716 -0.0981 -0.0425 -0.1723 0.0300 -0.3245 -0.0927 0.1520 0.0538 -0.0849 -0.0819 -0.0512 -0.0171 65. (0.00023) RY*( 8) C 2 s( 41.69%)p 0.64( 26.49%)d 0.76( 31.81%) 0.0000 -0.0069 0.5436 -0.3459 0.0409 -0.0026 0.1181 -0.3900 0.1731 -0.0029 0.0391 -0.0125 -0.0703 0.0095 -0.2315 0.0919 -0.0103 -0.0694 -0.0479 -0.1470 -0.0754 -0.0530 -0.0687 -0.4799 -0.0863 0.1845 0.0665 66. (0.00015) RY*( 9) C 2 s( 0.39%)p99.99( 53.68%)d99.99( 45.93%) 0.0000 0.0001 0.0606 0.0164 -0.0021 -0.0007 0.1865 0.0935 0.0457 -0.0024 0.4760 0.3086 0.1986 0.0010 0.3056 0.1910 -0.0065 0.1561 0.1215 -0.0473 -0.0346 -0.2259 -0.1192 -0.2382 -0.0937 -0.4715 -0.2524 67. (0.00007) RY*(10) C 2 s( 56.62%)p 0.28( 15.91%)d 0.49( 27.47%) 68. (0.00003) RY*(11) C 2 s( 6.51%)p 9.40( 61.24%)d 4.95( 32.25%) 69. (0.00003) RY*(12) C 2 s( 21.39%)p 1.99( 42.52%)d 1.69( 36.10%) 70. (0.00002) RY*(13) C 2 s( 1.93%)p31.14( 59.97%)d19.79( 38.11%) 71. (0.00000) RY*(14) C 2 s( 3.09%)p 2.71( 8.37%)d28.65( 88.54%) 72. (0.00000) RY*(15) C 2 s( 84.45%)p 0.08( 7.08%)d 0.10( 8.47%) 73. (0.00000) RY*(16) C 2 s( 0.43%)p20.12( 8.60%)d99.99( 90.98%) 74. (0.00000) RY*(17) C 2 s( 12.08%)p 2.66( 32.18%)d 4.62( 55.75%) 75. (0.00000) RY*(18) C 2 s( 3.88%)p 1.93( 7.48%)d22.83( 88.64%) 76. (0.00000) RY*(19) C 2 s( 2.56%)p34.14( 87.25%)d 3.99( 10.20%) 77. (0.00000) RY*(20) C 2 s( 1.02%)p13.24( 13.56%)d83.41( 85.42%) 78. (0.00000) RY*(21) C 2 s( 1.33%)p70.12( 92.94%)d 4.33( 5.73%) 79. (0.00000) RY*(22) C 2 s( 0.54%)p19.28( 10.37%)d99.99( 89.09%) 80. (0.00413) RY*( 1) C 3 s( 0.10%)p99.99( 93.12%)d65.34( 6.78%) 0.0000 0.0033 0.0308 -0.0084 0.0022 -0.0025 0.7738 -0.0125 -0.0157 -0.0064 0.5716 -0.0009 -0.0423 0.0046 0.0554 0.0184 0.0013 -0.0812 0.1203 0.0009 -0.0104 0.1104 -0.1002 -0.1501 0.0353 0.0244 0.0064 81. (0.00298) RY*( 2) C 3 s( 0.82%)p99.99( 95.62%)d 4.36( 3.56%) 0.0000 0.0003 0.0737 0.0519 0.0067 -0.0125 -0.5064 0.0156 -0.0103 0.0000 0.6794 0.0092 0.0020 -0.0105 0.4856 -0.0236 -0.0332 0.0043 -0.0102 0.0005 0.0275 -0.1107 0.0223 0.0608 0.0275 0.0278 -0.1295 82. (0.00185) RY*( 3) C 3 s( 25.07%)p 2.36( 59.03%)d 0.63( 15.90%) 0.0000 0.0084 0.4980 0.0510 -0.0056 -0.0022 -0.1566 -0.0465 0.0692 0.0067 0.2627 0.0498 0.0464 -0.0033 -0.6831 -0.0976 -0.0948 0.0744 -0.0196 -0.1431 0.0916 -0.1455 0.0463 -0.1440 0.0268 0.2703 -0.0803 83. (0.00104) RY*( 4) C 3 s( 33.02%)p 0.45( 14.86%)d 1.58( 52.12%) 0.0000 -0.0072 0.5734 0.0377 0.0033 0.0075 -0.0481 0.1657 -0.0997 0.0124 -0.2193 -0.0079 -0.0267 -0.0016 0.2443 -0.0072 -0.0044 -0.5314 0.0980 -0.0207 0.0439 0.2447 -0.0013 -0.2935 0.2521 -0.1306 -0.0138 84. (0.00058) RY*( 5) C 3 s( 17.98%)p 0.47( 8.46%)d 4.09( 73.56%) 0.0000 -0.0026 0.4238 0.0126 -0.0072 -0.0111 0.1574 -0.0749 0.0446 -0.0153 -0.0367 0.0159 0.1589 -0.0118 0.1219 0.0461 0.0887 0.3567 -0.1951 0.2327 -0.1153 -0.4133 0.1163 -0.0606 -0.0810 -0.5507 0.0704 85. (0.00046) RY*( 6) C 3 s( 6.14%)p 2.24( 13.74%)d13.04( 80.12%) 0.0000 0.0011 0.2447 0.0383 -0.0100 0.0051 -0.0200 0.2311 -0.0702 0.0086 0.0749 -0.2064 0.0637 0.0015 -0.1365 0.0871 -0.0055 -0.0548 0.0636 0.5392 -0.3046 0.2774 -0.1164 0.5186 -0.1999 0.1047 0.0146 86. (0.00033) RY*( 7) C 3 s( 1.56%)p11.42( 17.83%)d51.61( 80.60%) 0.0000 -0.0105 0.1203 -0.0302 -0.0112 0.0240 0.1821 -0.1202 0.1104 -0.0005 -0.0553 -0.1495 -0.0636 -0.0287 0.0492 -0.2917 -0.0133 -0.3540 0.0825 -0.3115 0.1625 -0.3346 0.1452 0.6169 -0.0694 -0.0853 -0.1574 87. (0.00022) RY*( 8) C 3 s( 1.59%)p35.01( 55.73%)d26.82( 42.68%) 0.0000 -0.0002 0.0932 -0.0832 -0.0175 -0.0097 0.0505 -0.6328 0.2304 0.0185 -0.1051 0.1299 -0.1423 -0.0017 0.1285 0.1893 0.0172 -0.1060 -0.1134 0.4591 0.1924 -0.0207 0.0397 -0.0010 0.0902 0.3141 -0.2147 88. (0.00014) RY*( 9) C 3 s( 11.49%)p 2.63( 30.17%)d 5.08( 58.34%) 0.0000 -0.0068 0.2845 0.1836 0.0140 0.0151 0.1823 0.1495 0.1109 -0.0094 -0.2128 0.1296 0.0301 0.0130 0.3764 0.0324 -0.1662 0.4532 0.0529 -0.2730 -0.1073 0.1126 0.1868 0.1112 -0.0454 0.4726 -0.0619 89. (0.00012) RY*(10) C 3 s( 1.99%)p31.27( 62.10%)d18.08( 35.92%) 0.0000 -0.0004 0.1091 -0.0768 0.0454 0.0047 0.0581 0.0369 -0.6546 0.0007 0.0135 0.3577 -0.0477 -0.0065 -0.0049 0.1430 0.1916 0.0665 -0.3409 -0.0713 0.3949 0.0718 -0.0926 0.2452 -0.0464 0.0368 0.0133 90. (0.00009) RY*(11) C 3 s( 0.48%)p58.03( 27.93%)d99.99( 71.59%) 91. (0.00007) RY*(12) C 3 s( 1.00%)p90.72( 91.17%)d 7.79( 7.83%) 92. (0.00005) RY*(13) C 3 s( 1.49%)p32.36( 48.11%)d33.91( 50.41%) 93. (0.00003) RY*(14) C 3 s( 66.15%)p 0.19( 12.78%)d 0.32( 21.06%) 94. (0.00002) RY*(15) C 3 s( 1.34%)p38.80( 51.90%)d34.95( 46.76%) 95. (0.00002) RY*(16) C 3 s( 0.85%)p68.82( 58.78%)d47.27( 40.37%) 96. (0.00003) RY*(17) C 3 s( 4.60%)p13.28( 61.11%)d 7.45( 34.29%) 97. (0.00000) RY*(18) C 3 s( 11.64%)p 0.67( 7.78%)d 6.93( 80.58%) 98. (0.00000) RY*(19) C 3 s( 95.07%)p 0.04( 3.41%)d 0.02( 1.53%) 99. (0.00000) RY*(20) C 3 s( 10.81%)p 0.88( 9.49%)d 7.37( 79.70%) 100. (0.00000) RY*(21) C 3 s( 6.23%)p10.30( 64.17%)d 4.75( 29.60%) 101. (0.00000) RY*(22) C 3 s( 0.60%)p22.03( 13.14%)d99.99( 86.27%) 102. (0.01876) RY*( 1) C 4 s( 6.75%)p13.75( 92.84%)d 0.06( 0.41%) 0.0000 0.0216 0.2578 -0.0146 -0.0196 0.0163 0.0088 0.0293 0.0158 0.0626 0.8019 0.0002 -0.0225 0.0396 0.5270 -0.0012 -0.0164 0.0502 -0.0088 0.0195 -0.0111 -0.0039 0.0173 -0.0086 -0.0075 -0.0230 0.0011 103. (0.00560) RY*( 2) C 4 s( 18.10%)p 3.42( 61.97%)d 1.10( 19.93%) 0.0000 0.0190 0.4246 0.0146 0.0111 -0.0224 -0.6858 -0.1333 0.0314 -0.0062 -0.2527 -0.0717 -0.0175 -0.0031 0.2464 0.0070 -0.0040 -0.3564 0.0384 -0.1744 0.0451 0.0242 -0.0068 0.0703 -0.0336 0.1770 0.0173 104. (0.00348) RY*( 3) C 4 s( 11.59%)p 6.69( 77.54%)d 0.94( 10.88%) 0.0000 -0.0116 0.3398 -0.0049 0.0157 -0.0256 0.5133 0.0168 0.0585 0.0255 -0.4662 0.0295 -0.0731 -0.0199 0.5205 -0.0744 0.0810 0.2280 0.0226 -0.0131 -0.0287 -0.0082 -0.0161 0.0315 -0.0028 0.2225 0.0666 105. (0.00264) RY*( 4) C 4 s( 0.04%)p99.99( 15.21%)d99.99( 84.75%) 0.0000 0.0022 -0.0038 0.0193 -0.0054 0.0002 -0.0963 0.1373 0.0115 0.0179 0.0748 -0.2090 -0.1150 -0.0294 -0.1217 0.1890 0.0982 0.1646 -0.0080 0.4581 0.0631 0.4581 0.0778 0.3780 0.0971 0.4788 0.0946 106. (0.00240) RY*( 5) C 4 s( 4.30%)p 5.40( 23.24%)d16.84( 72.46%) 0.0000 0.0038 0.2038 0.0372 -0.0104 0.0260 -0.3399 0.2705 -0.1059 0.0017 -0.1243 0.1198 0.0274 0.0036 0.0078 -0.0317 -0.0119 0.4639 -0.0718 0.3772 -0.0339 0.0765 -0.0487 -0.5637 -0.0254 -0.1838 0.0185 107. (0.00090) RY*( 6) C 4 s( 5.92%)p 3.27( 19.34%)d12.62( 74.74%) 0.0000 0.0096 0.2424 0.0003 -0.0190 -0.0048 -0.1252 0.0497 0.0258 0.0201 -0.0310 0.2403 -0.1785 0.0225 -0.1293 0.1724 -0.1915 0.3367 0.0157 0.0906 0.0227 -0.4381 -0.0773 0.5947 -0.0661 -0.2629 0.0037 108. (0.00055) RY*( 7) C 4 s( 30.34%)p 1.54( 46.84%)d 0.75( 22.82%) 0.0000 -0.0100 0.5357 0.1272 -0.0101 -0.0153 0.2967 -0.2840 0.1075 -0.0044 0.0627 -0.1824 0.1613 0.0207 -0.3293 0.3221 -0.1103 -0.2596 -0.0658 0.2634 0.0633 -0.0291 -0.1573 -0.1883 0.0414 -0.0988 0.1027 109. (0.00026) RY*( 8) C 4 s( 36.99%)p 0.53( 19.43%)d 1.18( 43.58%) 0.0000 0.0053 -0.3768 0.4558 0.1417 0.0087 -0.1061 -0.3114 0.0807 0.0036 0.0053 0.1372 -0.0356 -0.0042 0.2142 0.1100 -0.0367 0.0182 -0.1660 0.2322 0.0868 -0.3480 -0.2860 -0.1118 0.0116 0.2967 0.2071 110. (0.00020) RY*( 9) C 4 s( 10.60%)p 2.53( 26.81%)d 5.90( 62.59%) 0.0000 -0.0011 0.0615 0.2758 -0.1618 -0.0052 -0.0235 0.1682 -0.0300 0.0072 0.0864 -0.1538 -0.0365 -0.0127 -0.1645 0.4145 0.0826 0.2964 0.1402 -0.5695 -0.2580 -0.0063 -0.1589 -0.1312 -0.1154 0.2355 0.1272 111. (0.00019) RY*(10) C 4 s( 10.20%)p 6.30( 64.23%)d 2.51( 25.57%) 0.0000 0.0023 0.1750 0.2623 0.0509 -0.0050 0.0678 0.5526 -0.2105 -0.0026 0.0706 -0.1046 0.1523 0.0085 -0.1669 -0.4406 0.1638 -0.2055 -0.1796 -0.0075 0.1429 -0.2624 -0.1851 0.1083 0.0037 0.1507 0.1523 112. (0.00011) RY*(11) C 4 s( 5.34%)p12.49( 66.68%)d 5.24( 27.98%) 0.0000 0.0006 0.1736 -0.1400 -0.0604 0.0002 -0.0493 -0.3009 0.4154 -0.0007 0.1516 0.1355 0.0410 0.0058 -0.3254 -0.5010 -0.0363 0.3110 0.0854 -0.1218 0.0817 -0.0698 0.0132 -0.0918 0.0287 0.3741 -0.0077 113. (0.00010) RY*(12) C 4 s( 35.79%)p 1.05( 37.51%)d 0.75( 26.70%) 114. (0.00004) RY*(13) C 4 s( 0.27%)p99.99( 82.19%)d64.33( 17.53%) 115. (0.00002) RY*(14) C 4 s( 13.89%)p 4.27( 59.28%)d 1.93( 26.83%) 116. (0.00001) RY*(15) C 4 s( 4.63%)p16.62( 76.99%)d 3.97( 18.38%) 117. (0.00001) RY*(16) C 4 s( 0.81%)p 8.16( 6.62%)d99.99( 92.57%) 118. (0.00000) RY*(17) C 4 s( 78.67%)p 0.11( 8.37%)d 0.16( 12.96%) 119. (0.00000) RY*(18) C 4 s( 10.34%)p 0.51( 5.24%)d 8.16( 84.42%) 120. (0.00000) RY*(19) C 4 s( 7.50%)p 0.35( 2.61%)d11.99( 89.89%) 121. (0.00000) RY*(20) C 4 s( 2.30%)p 3.39( 7.81%)d39.01( 89.89%) 122. (0.00001) RY*(21) C 4 s( 0.54%)p99.99( 90.52%)d16.43( 8.94%) 123. (0.00000) RY*(22) C 4 s( 5.04%)p 1.82( 9.19%)d17.01( 85.77%) 124. (0.00529) RY*( 1) O 5 s( 47.57%)p 1.02( 48.70%)d 0.08( 3.73%) 0.0000 0.0059 0.6897 0.0017 0.0019 -0.0140 -0.1070 -0.0897 0.0174 0.0103 -0.6329 0.0226 -0.0293 0.0156 -0.2475 0.0514 -0.0300 -0.1295 -0.0534 0.0185 -0.0127 0.0077 0.0304 -0.0840 -0.0428 0.0815 0.0250 125. (0.00287) RY*( 2) O 5 s( 1.00%)p95.69( 95.54%)d 3.47( 3.46%) 0.0000 0.0012 0.0966 0.0257 -0.0011 0.0011 0.4089 -0.0983 -0.0076 -0.0019 -0.2767 0.2208 -0.0210 0.0020 0.7898 -0.1700 -0.0046 -0.0333 -0.0156 0.0670 0.0045 -0.0579 -0.0042 0.0014 0.0053 -0.1536 -0.0420 126. (0.00174) RY*( 3) O 5 s( 0.60%)p99.99( 95.53%)d 6.44( 3.87%) 0.0000 0.0031 -0.0144 0.0761 0.0009 -0.0065 -0.8667 -0.1411 0.0863 -0.0054 -0.0022 0.0008 0.0473 -0.0014 0.4053 -0.1012 0.0064 -0.1342 0.0185 -0.0585 -0.0146 0.0786 -0.0416 -0.0126 0.0796 -0.0402 -0.0260 127. (0.00150) RY*( 4) O 5 s( 43.52%)p 1.12( 48.64%)d 0.18( 7.85%) 0.0000 -0.0005 0.6596 0.0039 -0.0104 -0.0032 0.0163 -0.0443 0.0160 0.0069 0.6196 -0.0006 -0.0652 0.0083 0.1707 0.2494 -0.0657 0.1666 -0.0336 -0.0307 -0.0822 -0.0768 -0.0267 0.1796 0.0342 -0.0391 0.0184 128. (0.00068) RY*( 5) O 5 s( 4.57%)p16.94( 77.48%)d 3.92( 17.94%) 0.0000 -0.0183 0.0884 0.1930 -0.0183 -0.0066 0.0637 -0.2105 0.0951 0.0043 -0.0297 -0.6351 0.0201 0.0069 -0.0568 -0.5560 -0.0163 0.2366 -0.0673 -0.0516 0.0201 -0.0103 0.0373 0.2557 -0.0255 -0.2187 0.0215 129. (0.00050) RY*( 6) O 5 s( 19.75%)p 2.96( 58.39%)d 1.11( 21.86%) 0.0000 0.0058 0.1416 0.4212 0.0076 0.0256 0.0876 0.6719 0.1973 -0.0017 0.0521 -0.1612 0.1908 -0.0044 0.0961 -0.1011 0.0255 -0.2838 0.1827 -0.2309 -0.0158 0.1107 -0.0833 -0.1248 0.0052 0.1199 -0.0441 130. (0.00022) RY*( 7) O 5 s( 1.49%)p47.17( 70.11%)d19.11( 28.40%) 0.0000 0.0000 -0.0816 0.0906 0.0009 -0.0270 -0.0457 0.1127 -0.1186 -0.0110 -0.1893 -0.5416 -0.0631 -0.0016 0.2313 0.5327 -0.0310 0.3322 0.0819 0.2730 -0.0647 -0.0204 -0.0400 -0.2879 -0.0529 -0.0160 0.0175 131. (0.00020) RY*( 8) O 5 s( 12.06%)p 2.73( 32.88%)d 4.57( 55.06%) 0.0000 0.0134 0.0637 0.3410 0.0094 -0.0159 0.1229 -0.4460 0.1318 -0.0143 0.2347 0.0369 0.1161 -0.0047 -0.0804 -0.1184 0.0804 -0.1319 0.1470 0.4161 0.0785 0.2358 0.0183 -0.4830 0.0933 0.1634 -0.0879 132. (0.00009) RY*( 9) O 5 s( 25.99%)p 0.47( 12.13%)d 2.38( 61.88%) 133. (0.00010) RY*(10) O 5 s( 7.94%)p 6.38( 50.66%)d 5.21( 41.39%) 134. (0.00006) RY*(11) O 5 s( 0.08%)p99.99( 13.32%)d99.99( 86.60%) 135. (0.00004) RY*(12) O 5 s( 2.81%)p 4.96( 13.96%)d29.58( 83.23%) 136. (0.00004) RY*(13) O 5 s( 12.41%)p 1.12( 13.88%)d 5.94( 73.71%) 137. (0.00002) RY*(14) O 5 s( 0.49%)p48.03( 23.72%)d99.99( 75.79%) 138. (0.00000) RY*(15) O 5 s( 99.67%)p 0.00( 0.09%)d 0.00( 0.24%) 139. (0.00000) RY*(16) O 5 s( 7.91%)p 9.81( 77.57%)d 1.84( 14.52%) 140. (0.00000) RY*(17) O 5 s( 1.45%)p59.05( 85.82%)d 8.76( 12.73%) 141. (0.00000) RY*(18) O 5 s( 0.73%)p 3.54( 2.58%)d99.99( 96.70%) 142. (0.00001) RY*(19) O 5 s( 7.58%)p 9.54( 72.36%)d 2.64( 20.06%) 143. (0.00000) RY*(20) O 5 s( 1.32%)p 2.35( 3.10%)d72.47( 95.58%) 144. (0.00000) RY*(21) O 5 s( 1.06%)p 3.23( 3.42%)d90.25( 95.52%) 145. (0.00000) RY*(22) O 5 s( 0.04%)p22.42( 0.81%)d99.99( 99.15%) 146. (0.00351) RY*( 1) C 6 s( 24.86%)p 2.73( 67.90%)d 0.29( 7.24%) 0.0000 -0.0013 0.4964 -0.0476 -0.0010 0.0161 0.5712 -0.0454 -0.0627 -0.0210 0.5629 0.0300 -0.0459 -0.0225 0.1466 0.0619 0.0155 -0.1304 -0.0359 0.0446 -0.0290 0.0514 0.0027 -0.1770 0.0138 0.1306 0.0075 147. (0.00201) RY*( 2) C 6 s( 15.68%)p 4.24( 66.42%)d 1.14( 17.89%) 0.0000 0.0103 0.3899 0.0679 -0.0091 0.0132 0.2446 -0.0340 0.0159 -0.0139 -0.7294 -0.0192 0.0142 -0.0411 0.1013 0.1260 0.2054 -0.0568 0.1203 -0.0813 0.0303 -0.0274 0.1140 -0.0520 0.1221 0.3498 -0.0048 148. (0.00181) RY*( 3) C 6 s( 13.03%)p 5.03( 65.48%)d 1.65( 21.49%) 0.0000 0.0097 0.3600 0.0194 -0.0150 0.0214 -0.1341 -0.1633 -0.0827 -0.0357 -0.0353 0.0970 0.2023 -0.0006 -0.7383 -0.0064 -0.0699 -0.3587 0.0825 0.0625 -0.0742 -0.0636 -0.0395 -0.0050 -0.0942 -0.1735 -0.1594 149. (0.00103) RY*( 4) C 6 s( 7.45%)p 6.62( 49.30%)d 5.80( 43.25%) 0.0000 -0.0058 0.2594 0.0835 0.0147 0.0015 -0.5542 0.1758 -0.0112 -0.0215 0.1035 -0.0679 0.1764 -0.0144 0.2801 -0.1375 0.1022 -0.1596 -0.1493 0.2798 -0.1236 -0.1490 0.3131 -0.3110 -0.1693 0.2118 0.0246 150. (0.00084) RY*( 5) C 6 s( 3.36%)p12.62( 42.37%)d16.16( 54.27%) 0.0000 0.0032 0.1778 -0.0443 0.0001 -0.0417 -0.1578 -0.4546 0.2242 -0.0135 0.1037 -0.0969 0.0959 0.0061 0.3303 -0.0389 -0.0031 -0.2630 0.0519 -0.2626 0.0968 -0.1429 0.1077 0.5909 -0.0848 -0.0638 -0.0091 151. (0.00062) RY*( 6) C 6 s( 0.41%)p94.90( 39.20%)d99.99( 60.39%) 0.0000 0.0011 0.0578 0.0280 0.0032 -0.0119 -0.1722 0.0483 0.0970 -0.0025 0.2047 -0.3477 0.0330 -0.0009 -0.2154 0.3743 0.0094 0.2853 0.1242 -0.5670 -0.1113 -0.2735 -0.0246 -0.1744 -0.0512 0.2409 0.0815 152. (0.00032) RY*( 7) C 6 s( 31.63%)p 1.49( 47.10%)d 0.67( 21.27%) 0.0000 -0.0032 -0.0001 0.5621 -0.0176 0.0054 -0.0127 -0.2759 0.4145 0.0069 0.0580 0.0804 0.4073 0.0008 0.0436 0.1616 0.1382 0.1931 -0.0227 0.1230 0.0230 0.2941 -0.1727 -0.1635 0.0815 -0.0968 0.0099 153. (0.00013) RY*( 8) C 6 s( 2.22%)p17.83( 39.60%)d26.19( 58.18%) 0.0000 0.0012 0.0642 0.1323 0.0245 0.0032 0.0820 -0.1409 -0.0084 -0.0108 -0.0463 -0.0555 0.0537 0.0100 0.0506 -0.5835 -0.1340 0.1252 -0.0587 -0.2909 0.1941 -0.3422 0.0708 -0.3497 0.3218 -0.2546 -0.1662 154. (0.00013) RY*( 9) C 6 s( 28.05%)p 0.73( 20.58%)d 1.83( 51.36%) 0.0000 0.0042 0.4366 -0.2993 -0.0172 0.0032 -0.1518 0.0431 -0.0317 -0.0034 -0.0317 -0.3862 0.0509 -0.0094 0.0021 -0.1390 0.0881 0.4954 0.0676 0.2791 0.0734 0.1191 -0.3058 0.1777 0.0774 -0.1861 0.0217 155. (0.00008) RY*(10) C 6 s( 15.62%)p 3.73( 58.26%)d 1.67( 26.12%) 156. (0.00005) RY*(11) C 6 s( 12.23%)p 5.50( 67.24%)d 1.68( 20.53%) 157. (0.00000) RY*(12) C 6 s( 11.80%)p 6.21( 73.31%)d 1.26( 14.89%) 158. (0.00001) RY*(13) C 6 s( 6.15%)p14.53( 89.40%)d 0.72( 4.45%) 159. (0.00000) RY*(14) C 6 s( 0.10%)p99.99( 11.68%)d99.99( 88.22%) 160. (0.00000) RY*(15) C 6 s( 98.39%)p 0.01( 1.28%)d 0.00( 0.33%) 161. (0.00001) RY*(16) C 6 s( 0.32%)p19.65( 6.32%)d99.99( 93.36%) 162. (0.00001) RY*(17) C 6 s( 2.30%)p 8.15( 18.72%)d34.38( 78.99%) 163. (0.00001) RY*(18) C 6 s( 3.16%)p 3.41( 10.77%)d27.21( 86.06%) 164. (0.00000) RY*(19) C 6 s( 17.23%)p 4.45( 76.75%)d 0.35( 6.02%) 165. (0.00001) RY*(20) C 6 s( 3.04%)p 4.56( 13.85%)d27.38( 83.12%) 166. (0.00000) RY*(21) C 6 s( 1.26%)p24.21( 30.41%)d54.41( 68.33%) 167. (0.00000) RY*(22) C 6 s( 1.45%)p 3.31( 4.81%)d64.56( 93.74%) 168. (0.00223) RY*( 1) C 7 s( 9.68%)p 8.97( 86.76%)d 0.37( 3.57%) 0.0000 -0.0009 0.3110 -0.0078 -0.0019 0.0034 0.8227 0.0277 -0.0386 0.0135 -0.0779 -0.0936 -0.0489 0.0076 -0.4058 -0.0768 -0.0194 -0.0288 -0.0370 -0.0349 0.0777 0.0077 0.0455 0.0225 -0.1409 0.0034 0.0610 169. (0.00071) RY*( 2) C 7 s( 0.05%)p99.99( 79.34%)d99.99( 20.61%) 0.0000 -0.0001 0.0088 0.0208 0.0036 0.0083 -0.2916 -0.0584 -0.0311 -0.0129 0.4656 0.0870 0.0637 0.0189 -0.6689 -0.1304 -0.1023 0.0886 -0.0102 0.1149 0.1041 0.1602 0.0994 0.2022 0.1200 0.2735 0.0921 170. (0.00045) RY*( 3) C 7 s( 28.77%)p 2.34( 67.41%)d 0.13( 3.83%) 0.0000 -0.0031 0.3313 0.4215 -0.0143 0.0112 0.0532 0.1326 -0.2532 0.0159 0.5174 -0.1119 -0.3875 0.0059 0.3449 -0.1256 -0.1550 -0.0055 -0.0355 0.0858 -0.0766 0.0226 0.0136 -0.1332 0.0617 0.0359 -0.0145 171. (0.00022) RY*( 4) C 7 s( 42.13%)p 1.15( 48.43%)d 0.22( 9.44%) 0.0000 0.0037 -0.1095 0.6397 0.0117 -0.0185 -0.1993 0.0265 -0.0340 -0.0156 -0.5367 -0.1882 -0.1358 -0.0034 -0.2635 -0.1575 -0.0769 0.0821 -0.0979 0.0755 0.0478 0.1413 0.0081 -0.1956 -0.0765 -0.0122 0.0757 172. (0.00012) RY*( 5) C 7 s( 12.67%)p 2.53( 32.08%)d 4.36( 55.25%) 0.0000 0.0032 -0.2069 0.2892 0.0154 0.0196 0.1453 -0.3930 -0.0586 0.0020 0.0483 0.0418 0.1199 0.0006 0.1861 -0.2842 0.0870 -0.0491 0.0580 -0.5610 0.3100 -0.0724 0.1038 0.2173 0.1770 0.1966 -0.0520 173. (0.00011) RY*( 6) C 7 s( 10.30%)p 2.78( 28.64%)d 5.93( 61.07%) 0.0000 0.0019 -0.2084 0.2439 0.0074 0.0132 -0.0141 0.0610 -0.1262 0.0072 0.1901 -0.3339 0.0794 -0.0106 -0.1405 0.2795 0.1198 -0.4460 0.2408 -0.0917 -0.1645 0.0578 -0.1937 0.3637 -0.2587 -0.2726 -0.0619 174. (0.00000) RY*( 7) C 7 s( 54.90%)p 0.80( 43.74%)d 0.02( 1.36%) 175. (0.00001) RY*( 8) C 7 s( 9.97%)p 8.96( 89.35%)d 0.07( 0.67%) 176. (0.00001) RY*( 9) C 7 s( 12.78%)p 6.77( 86.54%)d 0.05( 0.68%) 177. (0.00001) RY*(10) C 7 s( 2.86%)p12.76( 36.48%)d21.23( 60.66%) 178. (0.00001) RY*(11) C 7 s( 4.76%)p19.82( 94.42%)d 0.17( 0.82%) 179. (0.00000) RY*(12) C 7 s( 1.42%)p68.96( 97.78%)d 0.57( 0.80%) 180. (0.00001) RY*(13) C 7 s( 0.93%)p20.76( 19.40%)d85.25( 79.66%) 181. (0.00000) RY*(14) C 7 s( 0.94%)p 8.52( 8.01%)d96.80( 91.05%) 182. (0.00001) RY*(15) C 7 s( 6.28%)p 6.14( 38.55%)d 8.79( 55.18%) 183. (0.00001) RY*(16) C 7 s( 0.51%)p24.81( 12.67%)d99.99( 86.82%) 184. (0.00000) RY*(17) C 7 s( 0.81%)p 5.63( 4.58%)d99.99( 94.61%) 185. (0.00000) RY*(18) C 7 s( 0.20%)p22.91( 4.68%)d99.99( 95.12%) 186. (0.00001) RY*(19) C 7 s( 1.15%)p 8.02( 9.23%)d77.86( 89.62%) 187. (0.00000) RY*(20) C 7 s( 0.11%)p92.77( 10.45%)d99.99( 89.44%) 188. (0.00000) RY*(21) C 7 s( 98.68%)p 0.00( 0.22%)d 0.01( 1.10%) 189. (0.00001) RY*(22) C 7 s( 0.04%)p46.24( 1.72%)d99.99( 98.24%) 190. (0.00053) RY*( 1) H 8 s( 91.01%)p 0.10( 8.99%) -0.0039 0.9538 0.0189 0.2506 0.1647 0.0000 191. (0.00015) RY*( 2) H 8 s( 40.28%)p 1.48( 59.72%) 0.0006 -0.1480 0.6171 0.0908 0.6476 0.4119 192. (0.00010) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) -0.0003 0.0032 0.0110 0.3445 -0.5444 0.7647 193. (0.00006) RY*( 4) H 8 s( 61.90%)p 0.62( 38.10%) 194. (0.00001) RY*( 5) H 8 s( 6.83%)p13.64( 93.17%) 195. (0.00095) RY*( 1) H 9 s( 98.28%)p 0.02( 1.72%) -0.0030 0.9913 0.0007 0.0772 0.0663 0.0831 196. (0.00019) RY*( 2) H 9 s( 79.13%)p 0.26( 20.87%) 0.0015 -0.0093 0.8895 -0.1366 0.4227 -0.1066 197. (0.00011) RY*( 3) H 9 s( 0.60%)p99.99( 99.40%) -0.0004 0.0733 -0.0252 -0.9577 -0.2091 0.1819 198. (0.00007) RY*( 4) H 9 s( 19.43%)p 4.15( 80.57%) 199. (0.00004) RY*( 5) H 9 s( 2.58%)p37.72( 97.42%) 200. (0.00092) RY*( 1) H 10 s( 97.99%)p 0.02( 2.01%) -0.0030 0.9899 0.0004 0.0461 0.1340 -0.0022 201. (0.00019) RY*( 2) H 10 s( 75.47%)p 0.32( 24.53%) 0.0022 -0.0095 0.8687 0.1275 0.0317 0.4775 202. (0.00011) RY*( 3) H 10 s( 0.63%)p99.99( 99.37%) -0.0007 0.0793 -0.0078 -0.9198 -0.2644 0.2788 203. (0.00007) RY*( 4) H 10 s( 20.69%)p 3.83( 79.31%) 204. (0.00004) RY*( 5) H 10 s( 5.24%)p18.09( 94.76%) 205. (0.00125) RY*( 1) H 11 s( 97.26%)p 0.03( 2.74%) -0.0044 0.9861 0.0132 -0.1336 -0.0875 -0.0436 206. (0.00029) RY*( 2) H 11 s( 70.27%)p 0.42( 29.73%) -0.0005 -0.0835 0.8341 -0.2184 -0.4985 0.0330 207. (0.00008) RY*( 3) H 11 s( 21.04%)p 3.75( 78.96%) 208. (0.00006) RY*( 4) H 11 s( 4.50%)p21.21( 95.50%) 209. (0.00004) RY*( 5) H 11 s( 6.96%)p13.36( 93.04%) 210. (0.00123) RY*( 1) H 12 s( 97.45%)p 0.03( 2.55%) -0.0042 0.9871 0.0142 -0.1158 -0.1095 0.0106 211. (0.00032) RY*( 2) H 12 s( 72.63%)p 0.38( 27.37%) -0.0003 -0.0811 0.8483 -0.3745 -0.2509 -0.2656 212. (0.00008) RY*( 3) H 12 s( 19.21%)p 4.21( 80.79%) 213. (0.00007) RY*( 4) H 12 s( 4.48%)p21.31( 95.52%) 214. (0.00004) RY*( 5) H 12 s( 6.27%)p14.95( 93.73%) 215. (0.00252) RY*( 1) O 13 s( 1.84%)p51.33( 94.55%)d 1.96( 3.61%) 0.0000 0.0004 0.1230 -0.0572 0.0051 -0.0191 0.9402 -0.0052 0.0074 -0.0107 0.1578 -0.0856 -0.0099 -0.0001 -0.1638 -0.0400 -0.0134 -0.0642 0.1013 -0.0604 0.0792 -0.0268 0.0289 0.0645 -0.0759 0.0034 -0.0168 216. (0.00133) RY*( 2) O 13 s( 2.31%)p40.14( 92.70%)d 2.16( 4.99%) 0.0000 -0.0007 0.1432 0.0508 0.0002 -0.0024 -0.2423 -0.0534 0.0096 0.0000 0.5817 0.0870 -0.0342 -0.0015 -0.7123 -0.1041 0.0012 0.0819 -0.0514 -0.0954 0.0274 0.0238 -0.0456 0.0713 -0.0649 0.0669 -0.1195 217. (0.00048) RY*( 3) O 13 s( 40.03%)p 1.17( 47.01%)d 0.32( 12.96%) 0.0000 -0.0042 0.5308 0.3444 -0.0032 0.0174 -0.0060 0.2434 -0.0214 0.0121 0.4393 -0.0562 -0.0850 0.0015 0.4468 -0.0572 -0.0597 0.2094 -0.0421 0.2602 -0.0611 -0.0088 0.0381 -0.0760 0.0056 -0.0659 0.0295 218. (0.00020) RY*( 4) O 13 s( 37.37%)p 1.19( 44.45%)d 0.49( 18.18%) 0.0000 -0.0054 0.6079 -0.0637 0.0009 0.0025 -0.0467 -0.0894 0.0167 0.0237 -0.4563 -0.2576 0.1457 0.0108 -0.2961 -0.1999 0.0999 -0.0950 -0.0650 0.1419 -0.0908 0.2818 0.0415 -0.2376 -0.0015 -0.0367 0.0349 219. (0.00018) RY*( 5) O 13 s( 11.29%)p 0.89( 10.09%)d 6.96( 78.62%) 0.0000 -0.0010 0.3316 0.0542 0.0045 -0.0437 -0.1352 0.0847 -0.0941 -0.0101 -0.0198 0.1591 -0.0638 0.0073 0.1629 -0.0899 0.0126 -0.5456 0.2005 -0.4572 0.1565 0.0628 -0.0064 0.4429 -0.1034 -0.0388 0.0496 220. (0.00013) RY*( 6) O 13 s( 6.60%)p 3.00( 19.76%)d11.16( 73.64%) 0.0000 0.0152 0.2034 0.1554 0.0142 0.0109 -0.0105 -0.0180 0.0348 -0.0373 -0.3143 -0.1810 -0.1858 -0.0129 -0.0555 -0.0178 -0.1575 0.5215 -0.1071 -0.4505 0.1119 -0.4334 0.0042 0.1538 0.0184 0.1503 -0.0548 221. (0.00012) RY*( 7) O 13 s( 0.98%)p18.02( 17.74%)d82.54( 81.27%) 0.0000 0.0169 -0.0318 0.0916 0.0129 0.0097 -0.0193 -0.1561 0.0694 -0.0315 -0.1487 -0.0186 -0.2139 -0.0365 -0.1558 -0.2047 -0.1054 -0.0329 0.0768 0.5412 -0.0897 -0.2761 -0.0120 0.5449 -0.0200 -0.3363 0.1341 222. (0.00008) RY*( 8) O 13 s( 6.30%)p10.58( 66.67%)d 4.29( 27.03%) 223. (0.00006) RY*( 9) O 13 s( 9.13%)p 7.09( 64.73%)d 2.86( 26.14%) 224. (0.00003) RY*(10) O 13 s( 2.66%)p32.30( 85.99%)d 4.26( 11.34%) 225. (0.00001) RY*(11) O 13 s( 66.81%)p 0.39( 25.92%)d 0.11( 7.27%) 226. (0.00002) RY*(12) O 13 s( 10.13%)p 3.41( 34.56%)d 5.46( 55.31%) 227. (0.00000) RY*(13) O 13 s( 99.80%)p 0.00( 0.16%)d 0.00( 0.05%) 228. (0.00000) RY*(14) O 13 s( 0.58%)p 5.25( 3.04%)d99.99( 96.38%) 229. (0.00000) RY*(15) O 13 s( 0.77%)p99.99( 87.57%)d15.24( 11.67%) 230. (0.00000) RY*(16) O 13 s( 0.05%)p21.07( 1.14%)d99.99( 98.80%) 231. (0.00000) RY*(17) O 13 s( 0.12%)p41.78( 4.87%)d99.99( 95.02%) 232. (0.00000) RY*(18) O 13 s( 0.48%)p 2.09( 1.00%)d99.99( 98.52%) 233. (0.00000) RY*(19) O 13 s( 0.82%)p99.99( 97.98%)d 1.47( 1.20%) 234. (0.00000) RY*(20) O 13 s( 0.34%)p 6.96( 2.39%)d99.99( 97.26%) 235. (0.00000) RY*(21) O 13 s( 1.64%)p57.06( 93.73%)d 2.81( 4.62%) 236. (0.00000) RY*(22) O 13 s( 0.00%)p 1.00( 5.26%)d18.02( 94.74%) 237. (0.00093) RY*( 1) H 14 s( 96.43%)p 0.04( 3.57%) -0.0038 0.9820 -0.0008 -0.1090 -0.1501 0.0360 238. (0.00015) RY*( 2) H 14 s( 17.52%)p 4.71( 82.48%) 0.0025 -0.0100 0.4185 -0.7140 0.5080 0.2386 239. (0.00012) RY*( 3) H 14 s( 16.13%)p 5.20( 83.87%) -0.0032 -0.0226 0.4010 0.3565 -0.2132 0.8162 240. (0.00009) RY*( 4) H 14 s( 64.52%)p 0.55( 35.48%) 241. (0.00003) RY*( 5) H 14 s( 5.43%)p17.42( 94.57%) 242. (0.00110) RY*( 1) H 15 s( 97.02%)p 0.03( 2.98%) -0.0040 0.9850 0.0012 0.0666 0.0394 0.1544 243. (0.00014) RY*( 2) H 15 s( 78.29%)p 0.28( 21.71%) -0.0016 -0.0374 0.8841 0.1348 -0.3588 0.2648 244. (0.00011) RY*( 3) H 15 s( 1.66%)p59.14( 98.34%) 0.0004 0.0465 0.1203 -0.9838 0.0130 0.1235 245. (0.00011) RY*( 4) H 15 s( 20.52%)p 3.87( 79.48%) 0.0020 0.0472 0.4505 0.0049 0.7408 -0.4960 246. (0.00004) RY*( 5) H 15 s( 2.53%)p38.53( 97.47%) 247. (0.00523) RY*( 1) O 16 s( 0.58%)p99.99( 98.18%)d 2.11( 1.23%) 0.0000 -0.0007 0.0755 -0.0123 -0.0010 -0.0141 0.9110 -0.0031 -0.0116 0.0104 -0.3630 -0.0069 0.0051 -0.0058 0.1397 0.0035 0.0027 -0.0196 -0.0255 0.0128 0.0731 -0.0270 -0.0390 -0.0174 -0.0513 0.0030 0.0245 248. (0.00085) RY*( 2) O 16 s( 3.08%)p30.20( 93.13%)d 1.23( 3.79%) 0.0000 -0.0003 0.1629 -0.0656 0.0000 -0.0059 -0.2908 -0.0237 -0.0153 -0.0057 -0.8290 -0.1428 0.0162 -0.0086 -0.3681 -0.0463 0.0116 -0.0089 0.0300 0.0377 0.0144 0.0391 -0.0533 0.1410 -0.0652 0.0305 -0.0766 249. (0.00059) RY*( 3) O 16 s( 29.77%)p 2.25( 67.02%)d 0.11( 3.21%) 0.0000 -0.0031 0.5357 -0.1034 -0.0089 0.0007 -0.2052 -0.0641 -0.0187 0.0032 -0.1168 -0.1446 -0.0007 -0.0031 0.7128 0.2844 0.0076 -0.1003 -0.0043 0.0377 0.0145 -0.0332 0.0590 0.0665 0.0070 -0.1052 0.0161 250. (0.00025) RY*( 4) O 16 s( 28.89%)p 0.69( 19.81%)d 1.78( 51.30%) 0.0000 -0.0061 -0.3595 0.3995 -0.0045 0.0258 -0.1185 -0.1175 0.0801 -0.0238 -0.2695 0.0957 0.0050 0.0182 0.2802 -0.0129 -0.0425 -0.1569 0.0692 0.3544 -0.1287 -0.3168 0.0473 -0.4300 0.1029 0.2042 -0.0405 251. (0.00011) RY*( 5) O 16 s( 14.26%)p 1.51( 21.54%)d 4.50( 64.20%) 0.0000 0.0178 0.0676 0.3711 0.0001 0.0114 0.0424 -0.2515 0.0693 0.0259 0.0368 0.1158 0.1021 -0.0406 -0.1822 0.1970 -0.2142 -0.5724 0.1004 0.0006 0.0694 0.3533 0.0258 0.0156 0.0319 -0.4152 -0.0203 252. (0.00010) RY*( 6) O 16 s( 8.68%)p 1.76( 15.28%)d 8.76( 76.04%) 0.0000 0.0134 0.2779 -0.0966 0.0051 0.0403 0.0896 0.1878 0.0065 0.0022 0.1818 -0.1143 0.0012 -0.0308 -0.2455 0.0003 -0.0224 0.0032 -0.0461 0.8419 -0.1465 -0.0539 0.1055 0.0378 0.0071 -0.1109 -0.0169 253. (0.00008) RY*( 7) O 16 s( 15.06%)p 2.59( 38.97%)d 3.05( 45.97%) 254. (0.00005) RY*( 8) O 16 s( 15.95%)p 2.03( 32.35%)d 3.24( 51.70%) 255. (0.00003) RY*( 9) O 16 s( 28.75%)p 0.33( 9.53%)d 2.15( 61.72%) 256. (0.00001) RY*(10) O 16 s( 22.63%)p 2.04( 46.27%)d 1.37( 31.09%) 257. (0.00002) RY*(11) O 16 s( 10.79%)p 6.78( 73.19%)d 1.48( 16.01%) 258. (0.00000) RY*(12) O 16 s( 1.52%)p52.93( 80.49%)d11.83( 17.99%) 259. (0.00000) RY*(13) O 16 s( 0.48%)p99.99( 97.99%)d 3.20( 1.53%) 260. (0.00000) RY*(14) O 16 s( 0.07%)p18.77( 1.27%)d99.99( 98.66%) 261. (0.00000) RY*(15) O 16 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.58%) 262. (0.00000) RY*(16) O 16 s( 0.30%)p 4.50( 1.35%)d99.99( 98.35%) 263. (0.00000) RY*(17) O 16 s( 99.85%)p 0.00( 0.11%)d 0.00( 0.04%) 264. (0.00000) RY*(18) O 16 s( 3.43%)p 0.61( 2.09%)d27.58( 94.49%) 265. (0.00001) RY*(19) O 16 s( 13.68%)p 6.10( 83.45%)d 0.21( 2.87%) 266. (0.00000) RY*(20) O 16 s( 1.54%)p 2.49( 3.83%)d61.57( 94.63%) 267. (0.00000) RY*(21) O 16 s( 0.65%)p18.84( 12.26%)d99.99( 87.09%) 268. (0.00000) RY*(22) O 16 s( 0.09%)p43.34( 3.75%)d99.99( 96.16%) 269. (0.00135) RY*( 1) H 17 s( 98.17%)p 0.02( 1.83%) -0.0027 0.9908 -0.0017 -0.1202 0.0567 -0.0260 270. (0.00012) RY*( 2) H 17 s( 40.10%)p 1.49( 59.90%) 0.0052 -0.0036 0.6332 -0.3694 -0.6785 0.0477 271. (0.00012) RY*( 3) H 17 s( 14.76%)p 5.77( 85.24%) 0.0033 0.0014 0.3842 0.0186 0.4068 0.8286 272. (0.00008) RY*( 4) H 17 s( 22.20%)p 3.50( 77.80%) 273. (0.00003) RY*( 5) H 17 s( 24.79%)p 3.03( 75.21%) 274. (0.00080) RY*( 1) H 18 s( 96.19%)p 0.04( 3.81%) -0.0035 0.9807 0.0001 -0.0869 0.0800 0.1556 275. (0.00012) RY*( 2) H 18 s( 2.61%)p37.27( 97.39%) -0.0008 -0.0890 0.1349 -0.8715 0.4378 -0.1507 276. (0.00011) RY*( 3) H 18 s( 13.98%)p 6.15( 86.02%) -0.0002 0.0040 0.3739 -0.3873 -0.8229 0.1814 277. (0.00007) RY*( 4) H 18 s( 83.12%)p 0.20( 16.88%) 278. (0.00003) RY*( 5) H 18 s( 4.12%)p23.24( 95.88%) 279. (0.00077) RY*( 1) H 19 s( 93.14%)p 0.07( 6.86%) -0.0035 0.9651 0.0022 -0.2455 -0.0883 -0.0230 280. (0.00012) RY*( 2) H 19 s( 12.08%)p 7.28( 87.92%) 0.0023 -0.1273 0.3233 -0.7025 0.6059 -0.1363 281. (0.00012) RY*( 3) H 19 s( 12.44%)p 7.04( 87.56%) -0.0006 -0.0120 0.3524 -0.0969 -0.0947 0.9259 282. (0.00007) RY*( 4) H 19 s( 76.41%)p 0.31( 23.59%) 283. (0.00003) RY*( 5) H 19 s( 5.96%)p15.78( 94.04%) 284. (0.05606) BD*( 1) C 1 - C 2 ( 49.00%) 0.7000* C 1 s( 28.14%)p 2.55( 71.71%)d 0.01( 0.16%) 0.0002 0.5304 0.0039 -0.0090 0.0002 -0.8052 0.0070 0.0131 0.0018 0.0910 0.0022 -0.0041 -0.0010 0.2454 -0.0067 -0.0016 -0.0001 -0.0081 0.0004 -0.0178 0.0006 0.0045 -0.0015 0.0302 -0.0018 -0.0155 0.0011 ( 51.00%) -0.7142* C 2 s( 35.28%)p 1.83( 64.68%)d 0.00( 0.04%) 0.0001 0.5938 0.0156 -0.0006 0.0003 0.7653 0.0018 -0.0067 -0.0056 -0.1157 0.0081 -0.0035 0.0026 -0.2174 -0.0133 0.0080 -0.0005 -0.0023 0.0000 -0.0088 0.0016 0.0057 -0.0005 0.0137 -0.0025 -0.0082 0.0012 285. (0.00426) BD*( 1) C 1 - H 17 ( 38.61%) 0.6214* C 1 s( 24.86%)p 3.02( 75.07%)d 0.00( 0.07%) 0.0001 -0.4985 0.0007 -0.0041 -0.0003 -0.4019 0.0075 -0.0061 -0.0003 0.6081 0.0061 0.0037 0.0006 -0.4681 -0.0100 -0.0006 0.0000 0.0133 0.0029 -0.0090 -0.0038 0.0201 0.0039 0.0056 0.0035 0.0006 -0.0005 ( 61.39%) -0.7835* H 17 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0011 -0.0004 0.0064 -0.0108 0.0093 286. (0.00564) BD*( 1) C 1 - H 18 ( 39.40%) 0.6277* C 1 s( 23.72%)p 3.21( 76.18%)d 0.00( 0.11%) -0.0001 0.4870 -0.0001 0.0023 -0.0002 0.0381 -0.0152 0.0032 -0.0011 -0.2243 0.0046 -0.0007 -0.0008 -0.8424 -0.0018 -0.0019 -0.0004 0.0038 -0.0019 0.0050 -0.0024 0.0106 0.0026 0.0032 -0.0037 0.0292 0.0032 ( 60.60%) -0.7784* H 18 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0008 0.0002 -0.0016 0.0037 0.0144 287. (0.00544) BD*( 1) C 1 - H 19 ( 39.09%) 0.6252* C 1 s( 23.25%)p 3.30( 76.64%)d 0.00( 0.11%) 0.0001 -0.4822 0.0006 -0.0031 0.0002 -0.4319 0.0136 -0.0034 0.0005 -0.7551 -0.0082 -0.0010 -0.0013 -0.0970 -0.0009 0.0010 -0.0008 -0.0171 -0.0052 0.0021 -0.0037 -0.0072 0.0003 0.0206 -0.0005 0.0165 0.0003 ( 60.91%) -0.7804* H 19 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0006 -0.0002 0.0074 0.0127 0.0015 288. (0.07237) BD*( 1) C 2 - C 3 ( 52.70%) 0.7260* C 2 s( 33.51%)p 1.98( 66.44%)d 0.00( 0.04%) 0.0003 0.5787 0.0169 0.0016 0.0010 -0.5007 -0.0073 0.0075 0.0049 0.4745 0.0050 -0.0086 -0.0032 -0.4339 -0.0029 0.0078 0.0013 -0.0109 0.0029 0.0145 -0.0017 -0.0079 0.0025 -0.0037 -0.0017 -0.0011 0.0006 ( 47.30%) -0.6877* C 3 s( 26.93%)p 2.71( 72.96%)d 0.00( 0.11%) 0.0000 0.5189 0.0042 -0.0052 -0.0002 0.4746 -0.0089 -0.0050 -0.0036 -0.4991 0.0019 0.0036 0.0005 0.5051 0.0053 -0.0034 0.0014 -0.0188 -0.0016 0.0156 0.0038 -0.0217 -0.0007 -0.0014 -0.0006 0.0038 -0.0012 289. (0.01491) BD*( 1) C 2 - O 16 ( 65.91%) 0.8118* C 2 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.12%) 0.0000 -0.5567 0.0482 0.0005 0.0022 0.2924 -0.0176 -0.0015 0.0008 0.3607 -0.0319 -0.0026 0.0017 -0.6832 0.0534 0.0039 -0.0034 -0.0115 -0.0007 0.0174 -0.0036 0.0188 -0.0069 0.0037 0.0016 -0.0181 0.0028 ( 34.09%) -0.5839* O 16 s( 43.50%)p 1.29( 55.99%)d 0.01( 0.51%) 0.0000 -0.6595 0.0092 0.0026 0.0002 -0.2694 0.0072 0.0000 0.0005 -0.3386 0.0061 -0.0009 0.0009 0.6102 -0.0118 0.0018 -0.0016 -0.0213 -0.0010 0.0359 0.0021 0.0442 0.0025 0.0060 0.0002 -0.0370 -0.0019 290. (0.08805) BD*( 2) C 2 - O 16 ( 67.06%) 0.8189* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 -0.0046 -0.0003 0.0011 0.0003 0.2770 0.0064 0.0039 0.0032 0.7925 0.0224 0.0135 0.0110 0.5408 0.0157 0.0100 0.0071 -0.0162 -0.0026 0.0010 -0.0002 0.0159 0.0025 0.0089 0.0005 0.0294 0.0038 ( 32.94%) -0.5739* O 16 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 -0.0049 0.0012 0.0000 0.0000 0.2765 -0.0055 -0.0006 -0.0006 0.7839 -0.0134 0.0027 -0.0021 0.5518 -0.0098 0.0020 -0.0015 0.0258 0.0000 -0.0021 0.0000 -0.0260 0.0000 -0.0164 -0.0001 -0.0510 -0.0002 291. (0.05824) BD*( 1) C 3 - C 4 ( 48.10%) 0.6935* C 3 s( 26.91%)p 2.71( 72.94%)d 0.01( 0.14%) -0.0002 -0.5187 -0.0094 0.0044 -0.0006 0.7629 -0.0078 -0.0040 -0.0015 -0.1642 0.0118 -0.0012 0.0003 -0.3466 -0.0065 0.0044 0.0000 0.0110 -0.0001 0.0228 0.0029 0.0029 -0.0047 -0.0265 -0.0004 0.0046 0.0023 ( 51.90%) -0.7204* C 4 s( 37.53%)p 1.66( 62.43%)d 0.00( 0.04%) 0.0002 -0.6121 -0.0251 0.0000 -0.0012 -0.7079 -0.0256 0.0109 0.0041 0.1332 0.0092 -0.0053 -0.0022 0.3234 0.0031 -0.0030 -0.0005 0.0105 -0.0019 0.0103 -0.0038 0.0024 0.0021 -0.0105 0.0049 -0.0006 -0.0031 292. (0.00923) BD*( 1) C 3 - H 14 ( 38.41%) 0.6198* C 3 s( 23.21%)p 3.31( 76.71%)d 0.00( 0.08%) 0.0003 -0.4817 0.0050 -0.0057 -0.0002 -0.4224 -0.0046 -0.0020 -0.0002 -0.7530 -0.0029 -0.0049 -0.0016 0.1468 -0.0089 0.0042 0.0010 -0.0206 -0.0053 0.0010 0.0018 0.0027 0.0028 0.0084 0.0061 0.0150 0.0021 ( 61.59%) -0.7848* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0009 -0.0002 0.0059 0.0146 -0.0026 293. (0.01023) BD*( 1) C 3 - H 15 ( 38.40%) 0.6197* C 3 s( 22.94%)p 3.36( 76.97%)d 0.00( 0.09%) -0.0002 0.4789 -0.0021 0.0039 -0.0004 -0.1121 0.0013 0.0018 0.0020 -0.3944 -0.0102 -0.0002 0.0003 -0.7755 0.0024 -0.0035 -0.0022 0.0007 0.0032 0.0063 0.0015 0.0229 0.0040 -0.0087 0.0000 0.0140 0.0063 ( 61.60%) -0.7849* H 15 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0000 0.0023 0.0065 0.0139 294. (0.10183) BD*( 1) C 4 - O 5 ( 68.99%) 0.8306* C 4 s( 28.04%)p 2.56( 71.82%)d 0.00( 0.14%) 0.0000 0.5295 -0.0021 0.0010 -0.0007 -0.6243 0.0102 0.0035 0.0025 -0.5549 0.0345 0.0009 0.0046 -0.1378 0.0182 -0.0005 0.0013 0.0298 -0.0084 0.0116 -0.0006 0.0055 -0.0044 -0.0011 -0.0011 -0.0141 0.0049 ( 31.01%) -0.5569* O 5 s( 32.68%)p 2.05( 67.06%)d 0.01( 0.26%) -0.0001 0.5716 -0.0047 0.0021 -0.0002 0.5514 -0.0085 -0.0043 -0.0009 0.5772 -0.0040 -0.0012 -0.0029 0.1823 0.0007 -0.0017 -0.0014 0.0372 0.0022 0.0148 0.0012 0.0228 0.0006 -0.0129 -0.0009 -0.0180 -0.0008 295. (0.02259) BD*( 1) C 4 - O 13 ( 65.35%) 0.8084* C 4 s( 34.40%)p 1.90( 65.50%)d 0.00( 0.11%) 0.0001 0.5855 -0.0344 0.0000 -0.0021 -0.1875 0.0062 0.0004 0.0018 0.6596 -0.0497 -0.0052 0.0020 0.4255 -0.0346 -0.0052 -0.0007 -0.0116 0.0012 -0.0059 0.0026 0.0226 -0.0076 -0.0168 0.0050 0.0000 0.0011 ( 34.65%) -0.5886* O 13 s( 41.64%)p 1.39( 57.84%)d 0.01( 0.53%) 0.0000 0.6452 0.0064 -0.0060 -0.0001 0.1240 -0.0036 0.0014 -0.0005 -0.5876 0.0130 -0.0007 0.0019 -0.4662 0.0103 -0.0015 0.0017 -0.0160 -0.0014 -0.0108 -0.0011 0.0579 0.0038 -0.0389 -0.0024 0.0013 0.0000 296. (0.21607) BD*( 2) C 4 - O 13 ( 69.84%) 0.8357* C 4 s( 0.06%)p99.99( 99.77%)d 2.68( 0.17%) 0.0001 0.0250 -0.0025 -0.0002 0.0000 0.2669 0.0101 0.0060 0.0035 -0.4834 -0.0215 -0.0130 -0.0102 0.8314 0.0193 0.0120 0.0129 0.0138 0.0034 -0.0019 -0.0020 0.0163 0.0019 0.0139 0.0008 0.0319 0.0020 ( 30.16%) -0.5491* O 13 s( 0.09%)p99.99( 99.51%)d 4.68( 0.41%) 0.0000 0.0294 0.0018 -0.0014 0.0000 0.2848 -0.0029 -0.0005 -0.0002 -0.5357 0.0059 0.0002 0.0008 0.7918 -0.0068 0.0028 -0.0018 -0.0201 -0.0003 -0.0021 0.0001 -0.0205 0.0000 -0.0243 -0.0004 -0.0515 -0.0003 297. (0.03476) BD*( 1) O 5 - C 6 ( 30.29%) 0.5503* O 5 s( 28.19%)p 2.54( 71.64%)d 0.01( 0.17%) -0.0001 0.5307 -0.0168 0.0019 0.0000 -0.7578 0.0122 0.0109 -0.0012 0.0841 0.0097 -0.0008 -0.0027 0.3669 0.0015 -0.0041 -0.0013 -0.0163 -0.0017 -0.0296 -0.0014 0.0169 -0.0011 0.0153 0.0017 -0.0036 0.0004 ( 69.71%) -0.8350* C 6 s( 19.40%)p 4.14( 80.41%)d 0.01( 0.19%) 0.0001 0.4394 -0.0304 0.0011 -0.0010 0.8113 -0.0219 -0.0062 0.0009 -0.0608 0.0175 -0.0085 0.0006 -0.3754 0.0206 -0.0032 0.0005 0.0000 -0.0078 -0.0258 -0.0095 0.0017 0.0019 0.0298 0.0061 -0.0117 0.0004 298. (0.00695) BD*( 1) C 6 - C 7 ( 49.43%) 0.7030* C 6 s( 31.01%)p 2.22( 68.90%)d 0.00( 0.08%) 0.0000 -0.5559 0.0326 0.0013 -0.0002 0.4620 -0.0074 -0.0096 -0.0008 0.6455 -0.0030 -0.0098 0.0019 0.2423 0.0012 -0.0024 0.0014 -0.0192 0.0010 -0.0095 0.0007 -0.0130 0.0012 0.0113 -0.0010 0.0086 -0.0005 ( 50.57%) -0.7112* C 7 s( 29.04%)p 2.44( 70.84%)d 0.00( 0.12%) -0.0003 -0.5384 0.0236 -0.0011 0.0001 -0.4757 0.0072 -0.0067 0.0019 -0.6519 0.0135 -0.0110 0.0014 -0.2381 0.0061 -0.0043 0.0001 -0.0264 0.0031 -0.0081 0.0000 -0.0129 0.0018 0.0068 -0.0001 0.0137 -0.0019 299. (0.01996) BD*( 1) C 6 - H 11 ( 40.10%) 0.6332* C 6 s( 24.96%)p 3.00( 74.92%)d 0.00( 0.12%) 0.0000 -0.4991 -0.0221 -0.0006 -0.0002 -0.1285 -0.0062 0.0034 0.0003 -0.0153 0.0073 0.0036 0.0021 -0.8556 -0.0113 -0.0072 -0.0007 -0.0011 0.0013 -0.0128 0.0011 0.0019 -0.0016 0.0047 -0.0027 -0.0320 0.0005 ( 59.90%) -0.7739* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 0.0004 0.0010 0.0031 0.0182 300. (0.02042) BD*( 1) C 6 - H 12 ( 40.38%) 0.6354* C 6 s( 24.88%)p 3.01( 75.00%)d 0.00( 0.12%) 0.0000 -0.4983 -0.0221 0.0001 -0.0001 0.3292 0.0029 0.0081 0.0013 -0.7591 -0.0068 -0.0034 0.0005 0.2551 0.0125 0.0026 0.0018 0.0175 0.0003 -0.0119 0.0032 0.0157 0.0001 0.0196 0.0003 0.0091 0.0008 ( 59.62%) -0.7722* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0032 0.0005 -0.0075 0.0169 -0.0018 301. (0.00423) BD*( 1) C 7 - H 8 ( 39.84%) 0.6312* C 7 s( 23.24%)p 3.30( 76.67%)d 0.00( 0.10%) -0.0001 0.4820 0.0076 0.0002 0.0003 -0.7946 0.0004 0.0055 0.0007 0.0499 0.0122 0.0007 0.0011 0.3640 0.0076 -0.0015 0.0004 -0.0058 0.0000 -0.0216 -0.0004 0.0060 -0.0028 0.0191 0.0022 -0.0065 0.0001 ( 60.16%) -0.7756* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0001 0.0002 0.0154 0.0006 -0.0061 302. (0.00836) BD*( 1) C 7 - H 9 ( 39.80%) 0.6309* C 7 s( 23.84%)p 3.19( 76.07%)d 0.00( 0.09%) 0.0000 0.4882 0.0067 -0.0004 -0.0001 -0.1015 0.0047 0.0026 -0.0019 -0.0119 0.0115 0.0011 0.0006 -0.8660 -0.0062 0.0017 -0.0010 0.0020 -0.0023 0.0046 0.0005 -0.0028 0.0012 0.0006 0.0007 0.0299 0.0019 ( 60.20%) -0.7759* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 0.0024 0.0013 0.0158 303. (0.00827) BD*( 1) C 7 - H 10 ( 39.57%) 0.6290* C 7 s( 23.93%)p 3.17( 75.98%)d 0.00( 0.09%) 0.0000 0.4891 0.0069 -0.0003 -0.0001 0.3606 0.0108 0.0012 -0.0006 -0.7551 0.0008 0.0032 -0.0014 0.2435 0.0082 -0.0009 0.0016 -0.0190 -0.0020 0.0083 -0.0015 -0.0139 -0.0008 -0.0122 -0.0015 -0.0123 0.0004 ( 60.43%) -0.7774* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0000 -0.0059 0.0143 -0.0039 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 72.6 173.3 -- -- -- 106.3 351.8 1.8 5. BD ( 1) C 2 - C 3 125.2 133.9 122.1 136.7 3.8 52.9 312.8 2.1 7. BD ( 2) C 2 - O 16 34.8 231.1 122.9 250.9 89.7 123.6 250.7 89.6 8. BD ( 1) C 3 - C 4 65.4 167.3 65.5 168.4 1.1 113.8 349.4 2.1 11. BD ( 1) C 4 - O 5 102.8 226.3 98.5 220.3 7.3 -- -- -- 12. BD ( 1) C 4 - O 13 55.4 102.9 58.7 106.4 4.4 127.9 281.9 3.4 13. BD ( 2) C 4 - O 13 55.4 102.9 34.5 298.5 88.9 37.3 298.0 88.3 14. BD ( 1) O 5 - C 6 64.3 173.8 -- -- -- 114.5 356.3 2.5 15. BD ( 1) C 6 - C 7 106.7 234.1 107.4 235.0 1.1 -- -- -- 16. BD ( 1) C 6 - H 11 7.8 10.1 8.5 1.0 1.5 -- -- -- 17. BD ( 1) C 6 - H 12 106.3 114.2 107.9 113.9 1.7 -- -- -- 30. LP ( 1) O 5 -- -- 126.8 282.6 -- -- -- -- 31. LP ( 2) O 5 -- -- 141.8 119.7 -- -- -- -- 32. LP ( 1) O 13 -- -- 55.8 101.9 -- -- -- -- 33. LP ( 2) O 13 -- -- 82.2 197.7 -- -- -- -- 34. LP ( 1) O 16 -- -- 34.5 232.6 -- -- -- -- 35. LP ( 2) O 16 -- -- 81.1 334.5 -- -- -- -- 294. BD*( 1) C 4 - O 5 102.8 226.3 98.5 220.3 7.3 -- -- -- 296. BD*( 2) C 4 - O 13 55.4 102.9 34.5 298.5 88.9 37.3 298.0 88.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 80. RY*( 1) C 3 0.68 1.61 0.030 1. BD ( 1) C 1 - C 2 / 81. RY*( 2) C 3 0.58 1.50 0.026 1. BD ( 1) C 1 - C 2 /247. RY*( 1) O 16 1.21 1.44 0.037 1. BD ( 1) C 1 - C 2 /289. BD*( 1) C 2 - O 16 0.61 1.28 0.025 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 3 - C 4 1.24 1.03 0.032 2. BD ( 1) C 1 - H 17 /288. BD*( 1) C 2 - C 3 3.66 0.88 0.051 2. BD ( 1) C 1 - H 17 /289. BD*( 1) C 2 - O 16 0.74 1.14 0.026 3. BD ( 1) C 1 - H 18 /289. BD*( 1) C 2 - O 16 2.78 1.15 0.050 3. BD ( 1) C 1 - H 18 /290. BD*( 2) C 2 - O 16 3.85 0.53 0.041 4. BD ( 1) C 1 - H 19 /289. BD*( 1) C 2 - O 16 1.47 1.14 0.037 4. BD ( 1) C 1 - H 19 /290. BD*( 2) C 2 - O 16 6.28 0.53 0.052 5. BD ( 1) C 2 - C 3 / 36. RY*( 1) C 1 1.28 1.42 0.038 5. BD ( 1) C 2 - C 3 /104. RY*( 3) C 4 0.65 1.67 0.030 5. BD ( 1) C 2 - C 3 /247. RY*( 1) O 16 1.38 1.43 0.040 5. BD ( 1) C 2 - C 3 /285. BD*( 1) C 1 - H 17 1.09 1.04 0.030 5. BD ( 1) C 2 - C 3 /295. BD*( 1) C 4 - O 13 0.79 1.27 0.028 5. BD ( 1) C 2 - C 3 /296. BD*( 2) C 4 - O 13 3.09 0.65 0.042 6. BD ( 1) C 2 - O 16 / 58. RY*( 1) C 2 1.77 1.99 0.053 6. BD ( 1) C 2 - O 16 /284. BD*( 1) C 1 - C 2 0.76 1.48 0.030 6. BD ( 1) C 2 - O 16 /288. BD*( 1) C 2 - C 3 0.56 1.47 0.026 7. BD ( 2) C 2 - O 16 /286. BD*( 1) C 1 - H 18 1.30 0.77 0.028 7. BD ( 2) C 2 - O 16 /287. BD*( 1) C 1 - H 19 1.78 0.76 0.033 7. BD ( 2) C 2 - O 16 /292. BD*( 1) C 3 - H 14 1.29 0.77 0.028 7. BD ( 2) C 2 - O 16 /293. BD*( 1) C 3 - H 15 1.66 0.76 0.032 8. BD ( 1) C 3 - C 4 / 58. RY*( 1) C 2 0.80 1.54 0.031 8. BD ( 1) C 3 - C 4 /126. RY*( 3) O 5 0.79 1.74 0.033 8. BD ( 1) C 3 - C 4 /215. RY*( 1) O 13 1.32 1.59 0.041 8. BD ( 1) C 3 - C 4 /284. BD*( 1) C 1 - C 2 2.32 1.03 0.044 8. BD ( 1) C 3 - C 4 /288. BD*( 1) C 2 - C 3 0.63 1.02 0.023 8. BD ( 1) C 3 - C 4 /295. BD*( 1) C 4 - O 13 1.20 1.28 0.035 8. BD ( 1) C 3 - C 4 /297. BD*( 1) O 5 - C 6 3.86 0.91 0.053 9. BD ( 1) C 3 - H 14 /289. BD*( 1) C 2 - O 16 2.51 1.14 0.048 9. BD ( 1) C 3 - H 14 /290. BD*( 2) C 2 - O 16 3.86 0.53 0.041 9. BD ( 1) C 3 - H 14 /294. BD*( 1) C 4 - O 5 3.30 0.90 0.049 9. BD ( 1) C 3 - H 14 /296. BD*( 2) C 4 - O 13 1.04 0.53 0.022 10. BD ( 1) C 3 - H 15 /289. BD*( 1) C 2 - O 16 1.51 1.15 0.037 10. BD ( 1) C 3 - H 15 /290. BD*( 2) C 2 - O 16 5.69 0.53 0.050 10. BD ( 1) C 3 - H 15 /294. BD*( 1) C 4 - O 5 0.60 0.90 0.021 10. BD ( 1) C 3 - H 15 /295. BD*( 1) C 4 - O 13 3.46 1.15 0.056 10. BD ( 1) C 3 - H 15 /296. BD*( 2) C 4 - O 13 2.05 0.53 0.031 11. BD ( 1) C 4 - O 5 / 81. RY*( 2) C 3 0.52 1.77 0.027 11. BD ( 1) C 4 - O 5 /168. RY*( 1) C 7 0.60 1.76 0.029 11. BD ( 1) C 4 - O 5 /292. BD*( 1) C 3 - H 14 0.60 1.30 0.025 11. BD ( 1) C 4 - O 5 /298. BD*( 1) C 6 - C 7 0.82 1.31 0.029 12. BD ( 1) C 4 - O 13 /102. RY*( 1) C 4 1.67 2.18 0.054 12. BD ( 1) C 4 - O 13 /291. BD*( 1) C 3 - C 4 1.43 1.47 0.041 13. BD ( 2) C 4 - O 13 /288. BD*( 1) C 2 - C 3 1.46 0.75 0.030 13. BD ( 2) C 4 - O 13 /293. BD*( 1) C 3 - H 15 0.69 0.76 0.020 13. BD ( 2) C 4 - O 13 /296. BD*( 2) C 4 - O 13 0.65 0.40 0.015 14. BD ( 1) O 5 - C 6 /102. RY*( 1) C 4 1.70 1.89 0.051 14. BD ( 1) O 5 - C 6 /291. BD*( 1) C 3 - C 4 2.55 1.18 0.050 14. BD ( 1) O 5 - C 6 /301. BD*( 1) C 7 - H 8 1.13 1.20 0.033 15. BD ( 1) C 6 - C 7 /124. RY*( 1) O 5 1.37 1.39 0.039 15. BD ( 1) C 6 - C 7 /294. BD*( 1) C 4 - O 5 2.02 1.01 0.041 16. BD ( 1) C 6 - H 11 /125. RY*( 2) O 5 0.52 1.32 0.024 16. BD ( 1) C 6 - H 11 /297. BD*( 1) O 5 - C 6 0.69 0.76 0.021 16. BD ( 1) C 6 - H 11 /302. BD*( 1) C 7 - H 9 2.64 0.91 0.044 17. BD ( 1) C 6 - H 12 /125. RY*( 2) O 5 0.55 1.32 0.024 17. BD ( 1) C 6 - H 12 /297. BD*( 1) O 5 - C 6 0.72 0.76 0.021 17. BD ( 1) C 6 - H 12 /303. BD*( 1) C 7 - H 10 2.58 0.91 0.043 18. BD ( 1) C 7 - H 8 /297. BD*( 1) O 5 - C 6 4.33 0.75 0.051 19. BD ( 1) C 7 - H 9 /297. BD*( 1) O 5 - C 6 0.65 0.75 0.020 19. BD ( 1) C 7 - H 9 /299. BD*( 1) C 6 - H 11 2.47 0.90 0.042 20. BD ( 1) C 7 - H 10 /297. BD*( 1) O 5 - C 6 0.68 0.75 0.020 20. BD ( 1) C 7 - H 10 /300. BD*( 1) C 6 - H 12 2.50 0.89 0.042 21. CR ( 1) C 1 / 59. RY*( 2) C 2 0.77 11.66 0.085 21. CR ( 1) C 1 /269. RY*( 1) H 17 0.56 10.96 0.070 22. CR ( 1) C 2 / 37. RY*( 2) C 1 0.55 10.95 0.069 22. CR ( 1) C 2 / 82. RY*( 3) C 3 0.53 10.99 0.068 23. CR ( 1) C 3 / 59. RY*( 2) C 2 0.98 11.68 0.096 23. CR ( 1) C 3 /108. RY*( 7) C 4 0.61 11.45 0.075 23. CR ( 1) C 3 /295. BD*( 1) C 4 - O 13 0.57 10.68 0.070 24. CR ( 1) C 4 / 81. RY*( 2) C 3 0.52 11.03 0.068 24. CR ( 1) C 4 /297. BD*( 1) O 5 - C 6 1.17 10.43 0.100 25. CR ( 1) O 5 /102. RY*( 1) C 4 1.46 20.05 0.153 25. CR ( 1) O 5 /103. RY*( 2) C 4 1.51 20.52 0.157 25. CR ( 1) O 5 /295. BD*( 1) C 4 - O 13 0.50 19.58 0.089 26. CR ( 1) C 6 /171. RY*( 4) C 7 0.69 10.90 0.077 26. CR ( 1) C 6 /294. BD*( 1) C 4 - O 5 0.76 10.47 0.082 26. CR ( 1) C 6 /297. BD*( 1) O 5 - C 6 1.57 10.35 0.115 27. CR ( 1) C 7 /200. RY*( 1) H 10 0.51 11.01 0.067 28. CR ( 1) O 13 /102. RY*( 1) C 4 6.89 19.93 0.332 28. CR ( 1) O 13 /291. BD*( 1) C 3 - C 4 0.76 19.21 0.109 29. CR ( 1) O 16 / 58. RY*( 1) C 2 7.18 19.73 0.337 29. CR ( 1) O 16 /284. BD*( 1) C 1 - C 2 0.57 19.23 0.094 30. LP ( 1) O 5 /102. RY*( 1) C 4 2.59 1.66 0.059 30. LP ( 1) O 5 /103. RY*( 2) C 4 1.37 2.13 0.049 30. LP ( 1) O 5 /106. RY*( 5) C 4 0.65 3.27 0.042 30. LP ( 1) O 5 /146. RY*( 1) C 6 1.23 1.63 0.040 30. LP ( 1) O 5 /291. BD*( 1) C 3 - C 4 0.65 0.95 0.022 30. LP ( 1) O 5 /295. BD*( 1) C 4 - O 13 8.00 1.20 0.088 30. LP ( 1) O 5 /298. BD*( 1) C 6 - C 7 0.92 0.96 0.027 30. LP ( 1) O 5 /301. BD*( 1) C 7 - H 8 0.68 0.97 0.023 31. LP ( 2) O 5 /105. RY*( 4) C 4 1.34 2.68 0.057 31. LP ( 2) O 5 /151. RY*( 6) C 6 0.51 1.99 0.030 31. LP ( 2) O 5 /296. BD*( 2) C 4 - O 13 50.30 0.34 0.116 31. LP ( 2) O 5 /299. BD*( 1) C 6 - H 11 4.23 0.72 0.052 31. LP ( 2) O 5 /300. BD*( 1) C 6 - H 12 4.40 0.72 0.053 32. LP ( 1) O 13 /102. RY*( 1) C 4 17.53 1.78 0.158 32. LP ( 1) O 13 /122. RY*( 21) C 4 0.81 3.53 0.048 32. LP ( 1) O 13 /218. RY*( 4) O 13 0.53 1.82 0.028 32. LP ( 1) O 13 /291. BD*( 1) C 3 - C 4 2.29 1.07 0.045 32. LP ( 1) O 13 /294. BD*( 1) C 4 - O 5 1.34 1.07 0.034 33. LP ( 2) O 13 /103. RY*( 2) C 4 0.89 1.82 0.037 33. LP ( 2) O 13 /106. RY*( 5) C 4 1.50 2.96 0.062 33. LP ( 2) O 13 /219. RY*( 5) O 13 0.70 2.28 0.037 33. LP ( 2) O 13 /291. BD*( 1) C 3 - C 4 19.15 0.64 0.101 33. LP ( 2) O 13 /294. BD*( 1) C 4 - O 5 34.22 0.64 0.133 33. LP ( 2) O 13 /298. BD*( 1) C 6 - C 7 0.65 0.65 0.019 34. LP ( 1) O 16 / 58. RY*( 1) C 2 17.67 1.58 0.149 34. LP ( 1) O 16 / 76. RY*( 19) C 2 0.85 4.16 0.053 34. LP ( 1) O 16 /284. BD*( 1) C 1 - C 2 1.88 1.07 0.040 34. LP ( 1) O 16 /288. BD*( 1) C 2 - C 3 1.66 1.05 0.038 35. LP ( 2) O 16 / 59. RY*( 2) C 2 1.03 1.90 0.041 35. LP ( 2) O 16 / 60. RY*( 3) C 2 1.47 2.37 0.054 35. LP ( 2) O 16 /284. BD*( 1) C 1 - C 2 20.99 0.65 0.106 35. LP ( 2) O 16 /288. BD*( 1) C 2 - C 3 23.80 0.63 0.111 35. LP ( 2) O 16 /296. BD*( 2) C 4 - O 13 1.19 0.28 0.017 294. BD*( 1) C 4 - O 5 /103. RY*( 2) C 4 1.58 1.18 0.166 294. BD*( 1) C 4 - O 5 /295. BD*( 1) C 4 - O 13 0.52 0.25 0.041 294. BD*( 1) C 4 - O 5 /298. BD*( 1) C 6 - C 7 1.45 0.02 0.019 294. BD*( 1) C 4 - O 5 /299. BD*( 1) C 6 - H 11 0.67 0.02 0.013 294. BD*( 1) C 4 - O 5 /300. BD*( 1) C 6 - H 12 0.62 0.02 0.012 294. BD*( 1) C 4 - O 5 /301. BD*( 1) C 7 - H 8 1.60 0.02 0.022 296. BD*( 2) C 4 - O 13 /105. RY*( 4) C 4 0.80 2.35 0.117 296. BD*( 2) C 4 - O 13 /216. RY*( 2) O 13 0.64 0.70 0.057 296. BD*( 2) C 4 - O 13 /288. BD*( 1) C 2 - C 3 1.76 0.35 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H10O3) 1. BD ( 1) C 1 - C 2 1.98921 -0.66109 291(v),247(v),80(v),289(g) 81(v) 2. BD ( 1) C 1 - H 17 1.98761 -0.52468 288(v),289(v) 3. BD ( 1) C 1 - H 18 1.97487 -0.52938 290(v),289(v) 4. BD ( 1) C 1 - H 19 1.96799 -0.52665 290(v),289(v) 5. BD ( 1) C 2 - C 3 1.97399 -0.64901 296(v),247(v),36(v),285(v) 295(v),104(v) 6. BD ( 1) C 2 - O 16 1.99626 -1.11164 58(g),284(g),288(g) 7. BD ( 2) C 2 - O 16 1.98332 -0.39607 287(v),293(v),286(v),292(v) 8. BD ( 1) C 3 - C 4 1.97797 -0.66198 297(v),284(v),215(v),295(g) 126(v),58(v),288(g) 9. BD ( 1) C 3 - H 14 1.96417 -0.52794 290(v),294(v),289(v),296(v) 10. BD ( 1) C 3 - H 15 1.95848 -0.52930 290(v),295(v),296(v),289(v) 294(v) 11. BD ( 1) C 4 - O 5 1.99273 -0.93032 298(v),292(v),168(r),81(v) 12. BD ( 1) C 4 - O 13 1.99647 -1.09866 102(g),291(g) 13. BD ( 2) C 4 - O 13 1.99083 -0.39171 288(v),296(g),293(v) 14. BD ( 1) O 5 - C 6 1.98803 -0.81057 291(v),102(v),301(v) 15. BD ( 1) C 6 - C 7 1.99115 -0.63871 294(v),124(v) 16. BD ( 1) C 6 - H 11 1.98495 -0.51849 302(v),297(g),125(v) 17. BD ( 1) C 6 - H 12 1.98519 -0.51999 303(v),297(g),125(v) 18. BD ( 1) C 7 - H 8 1.98150 -0.50815 297(v) 19. BD ( 1) C 7 - H 9 1.98802 -0.50775 299(v),297(v) 20. BD ( 1) C 7 - H 10 1.98789 -0.50664 300(v),297(v) 21. CR ( 1) C 1 1.99926 -10.04746 59(v),269(v) 22. CR ( 1) C 2 1.99942 -10.15951 37(v),82(v) 23. CR ( 1) C 3 1.99909 -10.06440 59(v),108(v),295(v) 24. CR ( 1) C 4 1.99942 -10.19032 297(v),81(v) 25. CR ( 1) O 5 1.99970 -18.96769 103(v),102(v),295(v) 26. CR ( 1) C 6 1.99921 -10.10556 297(g),294(v),171(v) 27. CR ( 1) C 7 1.99936 -10.03071 200(v) 28. CR ( 1) O 13 1.99973 -18.84469 102(v),291(v) 29. CR ( 1) O 16 1.99974 -18.85662 58(v),284(v) 30. LP ( 1) O 5 1.96681 -0.57905 295(v),102(v),103(v),146(v) 298(v),301(r),291(v),106(v) 31. LP ( 2) O 5 1.78661 -0.33133 296(v),300(v),299(v),105(v) 151(v) 32. LP ( 1) O 13 1.97836 -0.69899 102(v),291(v),294(v),122(v) 218(g) 33. LP ( 2) O 13 1.85103 -0.26969 294(v),291(v),106(v),103(v) 219(g),298(r) 34. LP ( 1) O 16 1.97743 -0.69954 58(v),284(v),288(v),76(v) 35. LP ( 2) O 16 1.88371 -0.27995 288(v),284(v),60(v),296(r) 59(v) 36. RY*( 1) C 1 0.00236 0.77570 37. RY*( 2) C 1 0.00121 0.78918 38. RY*( 3) C 1 0.00037 1.02266 39. RY*( 4) C 1 0.00029 0.94733 40. RY*( 5) C 1 0.00018 1.25325 41. RY*( 6) C 1 0.00011 0.96299 42. RY*( 7) C 1 0.00007 2.68068 43. RY*( 8) C 1 0.00003 1.19658 44. RY*( 9) C 1 0.00003 1.16776 45. RY*( 10) C 1 0.00001 0.87910 46. RY*( 11) C 1 0.00002 0.61155 47. RY*( 12) C 1 0.00000 2.86386 48. RY*( 13) C 1 0.00000 0.85277 49. RY*( 14) C 1 0.00000 3.01330 50. RY*( 15) C 1 0.00000 22.97360 51. RY*( 16) C 1 0.00000 3.10019 52. RY*( 17) C 1 0.00000 1.62413 53. RY*( 18) C 1 0.00000 3.03074 54. RY*( 19) C 1 0.00000 2.95209 55. RY*( 20) C 1 0.00000 3.22006 56. RY*( 21) C 1 0.00001 0.57039 57. RY*( 22) C 1 0.00000 3.13287 58. RY*( 1) C 2 0.01648 0.87728 59. RY*( 2) C 2 0.00453 1.61511 60. RY*( 3) C 2 0.00165 2.09233 61. RY*( 4) C 2 0.00156 1.40458 62. RY*( 5) C 2 0.00083 1.92613 63. RY*( 6) C 2 0.00040 1.75160 64. RY*( 7) C 2 0.00027 1.88341 65. RY*( 8) C 2 0.00023 1.92425 66. RY*( 9) C 2 0.00015 1.30377 67. RY*( 10) C 2 0.00007 5.71719 68. RY*( 11) C 2 0.00003 2.90799 69. RY*( 12) C 2 0.00003 1.55593 70. RY*( 13) C 2 0.00002 1.99084 71. RY*( 14) C 2 0.00000 2.79994 72. RY*( 15) C 2 0.00000 15.12158 73. RY*( 16) C 2 0.00000 2.91313 74. RY*( 17) C 2 0.00000 2.25763 75. RY*( 18) C 2 0.00000 2.64398 76. RY*( 19) C 2 0.00000 3.46222 77. RY*( 20) C 2 0.00000 2.83076 78. RY*( 21) C 2 0.00000 2.84231 79. RY*( 22) C 2 0.00000 2.74458 80. RY*( 1) C 3 0.00413 0.95133 81. RY*( 2) C 3 0.00298 0.83807 82. RY*( 3) C 3 0.00185 0.82924 83. RY*( 4) C 3 0.00104 1.00652 84. RY*( 5) C 3 0.00058 1.32389 85. RY*( 6) C 3 0.00046 1.03969 86. RY*( 7) C 3 0.00033 1.32861 87. RY*( 8) C 3 0.00022 1.27517 88. RY*( 9) C 3 0.00014 1.36554 89. RY*( 10) C 3 0.00012 2.53830 90. RY*( 11) C 3 0.00009 2.81048 91. RY*( 12) C 3 0.00007 2.27918 92. RY*( 13) C 3 0.00005 1.94493 93. RY*( 14) C 3 0.00003 1.56097 94. RY*( 15) C 3 0.00002 1.74839 95. RY*( 16) C 3 0.00002 1.15771 96. RY*( 17) C 3 0.00003 3.59372 97. RY*( 18) C 3 0.00000 3.07048 98. RY*( 19) C 3 0.00000 22.35304 99. RY*( 20) C 3 0.00000 3.30270 100. RY*( 21) C 3 0.00000 2.39903 101. RY*( 22) C 3 0.00000 3.07360 102. RY*( 1) C 4 0.01876 1.08139 103. RY*( 2) C 4 0.00560 1.54929 104. RY*( 3) C 4 0.00348 1.02020 105. RY*( 4) C 4 0.00264 2.35037 106. RY*( 5) C 4 0.00240 2.68748 107. RY*( 6) C 4 0.00090 2.44905 108. RY*( 7) C 4 0.00055 1.38331 109. RY*( 8) C 4 0.00026 1.27828 110. RY*( 9) C 4 0.00020 3.13471 111. RY*( 10) C 4 0.00019 1.48208 112. RY*( 11) C 4 0.00011 1.58579 113. RY*( 12) C 4 0.00010 8.14433 114. RY*( 13) C 4 0.00004 1.14131 115. RY*( 14) C 4 0.00002 4.71370 116. RY*( 15) C 4 0.00001 2.64495 117. RY*( 16) C 4 0.00001 3.03843 118. RY*( 17) C 4 0.00000 9.38179 119. RY*( 18) C 4 0.00000 3.77441 120. RY*( 19) C 4 0.00000 3.71289 121. RY*( 20) C 4 0.00000 3.51058 122. RY*( 21) C 4 0.00001 2.83394 123. RY*( 22) C 4 0.00000 2.96434 124. RY*( 1) O 5 0.00529 0.74951 125. RY*( 2) O 5 0.00287 0.80285 126. RY*( 3) O 5 0.00174 1.08118 127. RY*( 4) O 5 0.00150 1.19846 128. RY*( 5) O 5 0.00068 1.26867 129. RY*( 6) O 5 0.00050 1.97564 130. RY*( 7) O 5 0.00022 1.20493 131. RY*( 8) O 5 0.00020 2.37384 132. RY*( 9) O 5 0.00009 3.10166 133. RY*( 10) O 5 0.00010 2.08921 134. RY*( 11) O 5 0.00006 2.40523 135. RY*( 12) O 5 0.00004 2.08925 136. RY*( 13) O 5 0.00004 4.17650 137. RY*( 14) O 5 0.00002 3.15575 138. RY*( 15) O 5 0.00000 49.44671 139. RY*( 16) O 5 0.00000 4.14815 140. RY*( 17) O 5 0.00000 4.59870 141. RY*( 18) O 5 0.00000 6.51368 142. RY*( 19) O 5 0.00001 4.17068 143. RY*( 20) O 5 0.00000 6.63815 144. RY*( 21) O 5 0.00000 6.42667 145. RY*( 22) O 5 0.00000 6.69315 146. RY*( 1) C 6 0.00351 1.05360 147. RY*( 2) C 6 0.00201 0.99284 148. RY*( 3) C 6 0.00181 1.06251 149. RY*( 4) C 6 0.00103 1.52355 150. RY*( 5) C 6 0.00084 1.20300 151. RY*( 6) C 6 0.00062 1.65618 152. RY*( 7) C 6 0.00032 2.06449 153. RY*( 8) C 6 0.00013 1.11070 154. RY*( 9) C 6 0.00013 1.72907 155. RY*( 10) C 6 0.00008 1.00137 156. RY*( 11) C 6 0.00005 1.74709 157. RY*( 12) C 6 0.00000 2.15708 158. RY*( 13) C 6 0.00001 2.10572 159. RY*( 14) C 6 0.00000 2.82431 160. RY*( 15) C 6 0.00000 22.73999 161. RY*( 16) C 6 0.00001 2.85789 162. RY*( 17) C 6 0.00001 1.57597 163. RY*( 18) C 6 0.00001 2.79523 164. RY*( 19) C 6 0.00000 2.39343 165. RY*( 20) C 6 0.00001 2.68238 166. RY*( 21) C 6 0.00000 1.86425 167. RY*( 22) C 6 0.00000 2.57246 168. RY*( 1) C 7 0.00223 0.82615 169. RY*( 2) C 7 0.00071 1.00701 170. RY*( 3) C 7 0.00045 1.66479 171. RY*( 4) C 7 0.00022 0.79201 172. RY*( 5) C 7 0.00012 1.07329 173. RY*( 6) C 7 0.00011 1.13828 174. RY*( 7) C 7 0.00000 1.51867 175. RY*( 8) C 7 0.00001 0.25773 176. RY*( 9) C 7 0.00001 1.10936 177. RY*( 10) C 7 0.00001 1.23462 178. RY*( 11) C 7 0.00001 2.90504 179. RY*( 12) C 7 0.00000 2.97489 180. RY*( 13) C 7 0.00001 1.61232 181. RY*( 14) C 7 0.00000 3.09541 182. RY*( 15) C 7 0.00001 1.45559 183. RY*( 16) C 7 0.00001 2.82488 184. RY*( 17) C 7 0.00000 1.67633 185. RY*( 18) C 7 0.00000 2.56237 186. RY*( 19) C 7 0.00001 2.03431 187. RY*( 20) C 7 0.00000 2.54921 188. RY*( 21) C 7 0.00000 22.89601 189. RY*( 22) C 7 0.00001 2.82580 190. RY*( 1) H 8 0.00053 0.92827 191. RY*( 2) H 8 0.00015 1.93849 192. RY*( 3) H 8 0.00010 1.93782 193. RY*( 4) H 8 0.00006 2.08834 194. RY*( 5) H 8 0.00001 2.67791 195. RY*( 1) H 9 0.00095 0.93193 196. RY*( 2) H 9 0.00019 1.92595 197. RY*( 3) H 9 0.00011 2.01900 198. RY*( 4) H 9 0.00007 2.03230 199. RY*( 5) H 9 0.00004 2.69415 200. RY*( 1) H 10 0.00092 0.98187 201. RY*( 2) H 10 0.00019 1.92452 202. RY*( 3) H 10 0.00011 2.01996 203. RY*( 4) H 10 0.00007 2.07070 204. RY*( 5) H 10 0.00004 2.61927 205. RY*( 1) H 11 0.00125 0.78514 206. RY*( 2) H 11 0.00029 2.13141 207. RY*( 3) H 11 0.00008 2.13797 208. RY*( 4) H 11 0.00006 2.31787 209. RY*( 5) H 11 0.00004 2.81175 210. RY*( 1) H 12 0.00123 0.74921 211. RY*( 2) H 12 0.00032 2.12329 212. RY*( 3) H 12 0.00008 2.12506 213. RY*( 4) H 12 0.00007 2.38225 214. RY*( 5) H 12 0.00004 2.73101 215. RY*( 1) O 13 0.00252 0.92497 216. RY*( 2) O 13 0.00133 0.70180 217. RY*( 3) O 13 0.00048 2.07578 218. RY*( 4) O 13 0.00020 1.11691 219. RY*( 5) O 13 0.00018 2.01073 220. RY*( 6) O 13 0.00013 1.93935 221. RY*( 7) O 13 0.00012 2.04322 222. RY*( 8) O 13 0.00008 2.43940 223. RY*( 9) O 13 0.00006 1.70061 224. RY*( 10) O 13 0.00003 1.45066 225. RY*( 11) O 13 0.00001 1.38869 226. RY*( 12) O 13 0.00002 2.07367 227. RY*( 13) O 13 0.00000 49.45716 228. RY*( 14) O 13 0.00000 6.24558 229. RY*( 15) O 13 0.00000 4.02294 230. RY*( 16) O 13 0.00000 6.50768 231. RY*( 17) O 13 0.00000 1.62508 232. RY*( 18) O 13 0.00000 6.82205 233. RY*( 19) O 13 0.00000 5.05999 234. RY*( 20) O 13 0.00000 6.62595 235. RY*( 21) O 13 0.00000 4.55154 236. RY*( 22) O 13 0.00000 6.25064 237. RY*( 1) H 14 0.00093 0.84095 238. RY*( 2) H 14 0.00015 2.12727 239. RY*( 3) H 14 0.00012 2.00287 240. RY*( 4) H 14 0.00009 2.29761 241. RY*( 5) H 14 0.00003 2.58066 242. RY*( 1) H 15 0.00110 0.92756 243. RY*( 2) H 15 0.00014 1.90326 244. RY*( 3) H 15 0.00011 2.09418 245. RY*( 4) H 15 0.00011 2.11265 246. RY*( 5) H 15 0.00004 2.78114 247. RY*( 1) O 16 0.00523 0.78140 248. RY*( 2) O 16 0.00085 0.62428 249. RY*( 3) O 16 0.00059 0.68725 250. RY*( 4) O 16 0.00025 1.77568 251. RY*( 5) O 16 0.00011 1.77337 252. RY*( 6) O 16 0.00010 1.85716 253. RY*( 7) O 16 0.00008 2.50646 254. RY*( 8) O 16 0.00005 1.98575 255. RY*( 9) O 16 0.00003 1.80245 256. RY*( 10) O 16 0.00001 2.03973 257. RY*( 11) O 16 0.00002 1.90566 258. RY*( 12) O 16 0.00000 3.92344 259. RY*( 13) O 16 0.00000 5.11996 260. RY*( 14) O 16 0.00000 6.48436 261. RY*( 15) O 16 0.00000 4.95575 262. RY*( 16) O 16 0.00000 6.64738 263. RY*( 17) O 16 0.00000 49.38332 264. RY*( 18) O 16 0.00000 6.51614 265. RY*( 19) O 16 0.00001 1.02066 266. RY*( 20) O 16 0.00000 6.28820 267. RY*( 21) O 16 0.00000 1.80288 268. RY*( 22) O 16 0.00000 6.57594 269. RY*( 1) H 17 0.00135 0.90813 270. RY*( 2) H 17 0.00012 2.09182 271. RY*( 3) H 17 0.00012 1.95747 272. RY*( 4) H 17 0.00008 2.21730 273. RY*( 5) H 17 0.00003 2.28831 274. RY*( 1) H 18 0.00080 0.68428 275. RY*( 2) H 18 0.00012 1.94572 276. RY*( 3) H 18 0.00011 1.94589 277. RY*( 4) H 18 0.00007 2.23787 278. RY*( 5) H 18 0.00003 2.60457 279. RY*( 1) H 19 0.00077 0.77524 280. RY*( 2) H 19 0.00012 1.92124 281. RY*( 3) H 19 0.00012 1.92090 282. RY*( 4) H 19 0.00007 2.23037 283. RY*( 5) H 19 0.00003 2.54615 284. BD*( 1) C 1 - C 2 0.05606 0.36890 285. BD*( 1) C 1 - H 17 0.00426 0.38855 286. BD*( 1) C 1 - H 18 0.00564 0.36894 287. BD*( 1) C 1 - H 19 0.00544 0.36698 288. BD*( 1) C 2 - C 3 0.07237 0.35367 289. BD*( 1) C 2 - O 16 0.01491 0.61658 290. BD*( 2) C 2 - O 16 0.08805 0.00366 291. BD*( 1) C 3 - C 4 0.05824 0.36745 292. BD*( 1) C 3 - H 14 0.00923 0.37338 293. BD*( 1) C 3 - H 15 0.01023 0.36740 294. BD*( 1) C 4 - O 5 0.10183 0.36742 293(v),292(v),301(r),103(g) 297(g),298(v),291(g),299(v) 300(v) 295. BD*( 1) C 4 - O 13 0.02259 0.61673 296. BD*( 2) C 4 - O 13 0.21607 0.00464 288(v),105(g),216(g) 297. BD*( 1) O 5 - C 6 0.03476 0.24306 298. BD*( 1) C 6 - C 7 0.00695 0.38402 299. BD*( 1) C 6 - H 11 0.01996 0.38775 300. BD*( 1) C 6 - H 12 0.02042 0.38431 301. BD*( 1) C 7 - H 8 0.00423 0.38827 302. BD*( 1) C 7 - H 9 0.00836 0.39209 303. BD*( 1) C 7 - H 10 0.00827 0.39488 ------------------------------- Total Lewis 69.09950 ( 98.7136%) Valence non-Lewis 0.76787 ( 1.0970%) Rydberg non-Lewis 0.13262 ( 0.1895%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\C6H10O3\CESCHWARZ\31-Jul- 2019\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conn ectivity\\C6H10O3 342 ethyl acetoacetate\\0,1\C\C,1,1.512651234\C,2,1. 531565302,1,115.5176373\C,3,1.511435908,2,112.4018549,1,-170.6398419,0 \O,4,1.342042708,3,111.356832,2,-87.09554072,0\C,5,1.450203758,4,116.0 722322,3,175.946083,0\C,6,1.512399275,5,107.6410774,4,-178.587686,0\H, 7,1.0922984,6,109.5814306,5,179.7395061,0\H,7,1.091625074,6,111.123437 ,5,-60.6828099,0\H,7,1.09123516,6,110.9645216,5,60.17774384,0\H,6,1.09 0718228,7,112.1990024,8,60.85368769,0\H,6,1.091136425,7,112.2351266,8, -60.99391028,0\O,4,1.204993046,3,124.1207519,2,92.70485867,0\H,3,1.091 722715,2,109.1308663,1,-49.84167659,0\H,3,1.093754517,2,107.8043083,1, 67.14538156,0\O,2,1.206519261,1,122.3888591,3,-179.8461363,0\H,1,1.088 177925,2,109.8292837,3,-171.8590017,0\H,1,1.09303747,2,111.0025935,3,- 49.82489122,0\H,1,1.094223952,2,109.4242992,3,68.15345522,0\\Version=E M64L-G09RevD.01\State=1-A\HF=-460.4967944\RMSD=5.138e-09\Dipole=0.7183 404,0.8168361,-0.6301291\Quadrupole=-4.2612507,-4.5413055,8.8025563,0. 6550752,-1.9187781,3.3947335\PG=C01 [X(C6H10O3)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 7 minutes 12.9 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 21:23:00 2019.