Entering Link 1 = C:\G03W\l1.exe PID= 2076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 25-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ch1508\Computational\Mod3\Part3\DAB_Exo_HF_MOs.chk ---------------------------------------------------- # rhf/3-21g geom=connectivity pop=(nbo,full) gfprint ---------------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,24=100,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37206 -1.3629 0.10708 C -1.37258 1.36279 0.10713 C -2.29797 0.69864 -0.65409 C -2.29761 -0.69901 -0.65419 H -1.24187 -2.42279 -0.00738 H -1.24326 2.42286 -0.00669 H -2.85279 1.22485 -1.40704 H -2.85216 -1.22544 -1.40717 C -0.9406 -0.77943 1.44134 H 0.01141 -1.17765 1.75661 H -1.66907 -1.12408 2.16751 C -0.94104 0.77941 1.44142 H -1.66976 1.12372 2.16747 H 0.01075 1.17826 1.75648 O 1.967 0.0001 0.39254 C 1.43762 1.14466 -0.2053 C 1.43771 -1.14442 -0.20512 C 0.38591 0.68655 -1.14269 O 1.81667 2.23926 0.07225 C 0.38591 -0.68658 -1.14251 O 1.81662 -2.23908 0.07247 H 0.07589 1.32042 -1.93811 H 0.07676 -1.32064 -1.93816 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372060 -1.362900 0.107084 2 6 0 -1.372584 1.362786 0.107131 3 6 0 -2.297973 0.698638 -0.654091 4 6 0 -2.297608 -0.699009 -0.654194 5 1 0 -1.241870 -2.422791 -0.007376 6 1 0 -1.243262 2.422859 -0.006694 7 1 0 -2.852786 1.224852 -1.407035 8 1 0 -2.852162 -1.225441 -1.407174 9 6 0 -0.940597 -0.779434 1.441339 10 1 0 0.011406 -1.177652 1.756611 11 1 0 -1.669071 -1.124081 2.167513 12 6 0 -0.941036 0.779414 1.441419 13 1 0 -1.669764 1.123720 2.167474 14 1 0 0.010751 1.178264 1.756484 15 8 0 1.966996 0.000104 0.392536 16 6 0 1.437617 1.144660 -0.205298 17 6 0 1.437715 -1.144424 -0.205121 18 6 0 0.385914 0.686554 -1.142693 19 8 0 1.816668 2.239256 0.072251 20 6 0 0.385913 -0.686578 -1.142512 21 8 0 1.816623 -2.239077 0.072474 22 1 0 0.075888 1.320419 -1.938114 23 1 0 0.076764 -1.320644 -1.938163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725686 0.000000 3 C 2.384668 1.369999 0.000000 4 C 1.370012 2.384593 1.397648 0.000000 5 H 1.073973 3.789563 3.358112 2.122352 0.000000 6 H 3.789658 1.073981 2.122375 3.358119 4.845650 7 H 3.343885 2.121962 1.073146 2.139214 4.226038 8 H 2.121927 3.343829 2.139239 1.073145 2.446655 9 C 1.518825 2.560435 2.901378 2.497840 2.211371 10 H 2.160842 3.330170 3.829515 3.372332 2.496543 11 H 2.095380 3.243083 3.417495 2.921947 2.568908 12 C 2.560419 1.518842 2.497792 2.901313 3.527552 13 H 3.243010 2.095348 2.921741 3.417359 4.182201 14 H 3.330196 2.160562 3.372109 3.829366 4.200936 15 O 3.617812 3.618169 4.446722 4.446487 4.040690 16 C 3.778853 2.835916 3.788797 4.189574 4.466042 17 C 2.835496 3.779071 4.189728 3.788495 2.975483 18 C 2.975345 2.260899 2.728026 3.059363 3.688719 19 O 4.810897 3.307680 4.453240 5.107679 5.576350 20 C 2.260392 2.975535 3.059514 2.727617 2.636787 21 O 3.307051 4.810993 5.107639 4.452724 3.065046 22 H 3.671456 2.506570 2.769574 3.370463 4.413146 23 H 2.506773 3.672143 3.371308 2.769954 2.584852 6 7 8 9 10 6 H 0.000000 7 H 2.446782 0.000000 8 H 4.226109 2.450293 0.000000 9 C 3.527476 3.973269 3.459340 0.000000 10 H 4.200847 4.897375 4.267534 1.079020 0.000000 11 H 4.182018 4.438025 3.766745 1.084797 1.730813 12 C 2.211173 3.459320 3.973202 1.558848 2.199227 13 H 2.568399 3.766548 4.437875 2.163551 2.879488 14 H 2.496069 4.267302 4.897224 2.199309 2.355916 15 O 4.041644 5.288550 5.288214 3.187752 2.659350 16 C 2.976634 4.456250 5.046196 3.474112 3.358020 17 C 4.466825 5.046431 4.455843 2.915547 2.425666 18 C 2.638080 3.293754 3.769723 3.253609 3.467201 19 O 3.066451 5.002110 5.999233 4.311543 4.215602 20 C 3.689566 3.769975 3.293258 2.905948 2.964173 21 O 5.576990 5.999261 5.001437 3.406848 2.687331 22 H 2.585714 2.977970 3.916220 4.106498 4.460438 23 H 4.414392 3.917130 2.978190 3.570569 3.698118 11 12 13 14 15 11 H 0.000000 12 C 2.163456 0.000000 13 H 2.247801 1.084780 0.000000 14 H 2.879504 1.079002 1.730901 0.000000 15 O 4.199443 3.188123 4.199874 2.659946 0.000000 16 C 4.519837 2.916003 3.909770 2.426039 1.395584 17 C 3.909210 3.474292 4.519968 3.358423 1.395449 18 C 4.296374 2.906382 3.920986 2.964415 2.308238 19 O 5.277550 3.407447 4.217771 2.687691 2.266932 20 C 3.920540 3.253710 4.296393 3.467357 2.308187 21 O 4.216926 4.311610 5.277530 4.216075 2.266933 22 H 5.086908 3.570443 4.465629 3.697906 3.278941 23 H 4.465776 4.107035 5.087390 4.460865 3.278645 16 17 18 19 20 16 C 0.000000 17 C 2.289084 0.000000 18 C 1.481435 2.310369 0.000000 19 O 1.191156 3.416113 2.435986 0.000000 20 C 2.310386 1.481422 1.373132 3.476092 0.000000 21 O 3.416209 1.191174 3.476043 4.478333 2.435852 22 H 2.210848 3.306553 1.063295 2.813564 2.181086 23 H 3.306429 2.210583 2.181098 4.443188 1.063331 21 22 23 21 O 0.000000 22 H 4.443269 0.000000 23 H 2.813058 2.641063 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372060 -1.362900 0.107084 2 6 0 -1.372584 1.362786 0.107131 3 6 0 -2.297973 0.698638 -0.654091 4 6 0 -2.297608 -0.699009 -0.654194 5 1 0 -1.241870 -2.422791 -0.007376 6 1 0 -1.243262 2.422859 -0.006694 7 1 0 -2.852786 1.224852 -1.407035 8 1 0 -2.852162 -1.225441 -1.407174 9 6 0 -0.940597 -0.779434 1.441339 10 1 0 0.011406 -1.177652 1.756611 11 1 0 -1.669071 -1.124081 2.167513 12 6 0 -0.941036 0.779414 1.441419 13 1 0 -1.669764 1.123720 2.167474 14 1 0 0.010751 1.178264 1.756484 15 8 0 1.966996 0.000104 0.392536 16 6 0 1.437617 1.144660 -0.205298 17 6 0 1.437715 -1.144424 -0.205121 18 6 0 0.385914 0.686554 -1.142693 19 8 0 1.816668 2.239256 0.072251 20 6 0 0.385913 -0.686578 -1.142512 21 8 0 1.816623 -2.239077 0.072474 22 1 0 0.075888 1.320419 -1.938114 23 1 0 0.076764 -1.320644 -1.938163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022443 0.9010862 0.6866873 Standard basis: 3-21G (6D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 -2.592818360401 -2.575508065680 0.202359073875 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.592818360401 -2.575508065680 0.202359073875 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.592818360401 -2.575508065680 0.202359073875 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 -2.593807247689 2.575291566741 0.202448552407 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 -2.593807247689 2.575291566741 0.202448552407 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 -2.593807247689 2.575291566741 0.202448552407 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 -4.342539981142 1.320235329957 -1.236052913757 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 -4.342539981142 1.320235329957 -1.236052913757 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 -4.342539981142 1.320235329957 -1.236052913757 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -4.341849100066 -1.320936300408 -1.236247064220 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -4.341849100066 -1.320936300408 -1.236247064220 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -4.341849100066 -1.320936300408 -1.236247064220 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -2.346794600462 -4.578411162378 -0.013938185729 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -2.346794600462 -4.578411162378 -0.013938185729 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 -2.349425570795 4.578540354030 -0.012649902732 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 -2.349425570795 4.578540354030 -0.012649902732 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 -5.390983932442 2.314634669847 -2.658911075806 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 -5.390983932442 2.314634669847 -2.658911075806 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -5.389805395411 -2.315747915729 -2.659174295759 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -5.389805395411 -2.315747915729 -2.659174295759 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 21 S 3 bf 45 - 45 -1.777470269675 -1.472916866591 2.723735956841 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 22 SP 2 bf 46 - 49 -1.777470269675 -1.472916866591 2.723735956841 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 23 SP 1 bf 50 - 53 -1.777470269675 -1.472916866591 2.723735956841 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 24 S 2 bf 54 - 54 0.021555004837 -2.225439174716 3.319514582705 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 25 S 1 bf 55 - 55 0.021555004837 -2.225439174716 3.319514582705 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 26 S 2 bf 56 - 56 -3.154087037127 -2.124205846983 4.096005810134 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 27 S 1 bf 57 - 57 -3.154087037127 -2.124205846983 4.096005810134 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 28 S 3 bf 58 - 58 -1.778300160862 1.472879070096 2.723887626260 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 29 SP 2 bf 59 - 62 -1.778300160862 1.472879070096 2.723887626260 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 30 SP 1 bf 63 - 66 -1.778300160862 1.472879070096 2.723887626260 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 31 S 2 bf 67 - 67 -3.155396813304 2.123522711125 4.095932602143 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 32 S 1 bf 68 - 68 -3.155396813304 2.123522711125 4.095932602143 0.1831915800D+00 0.1000000000D+01 Atom H14 Shell 33 S 2 bf 69 - 69 0.020316016555 2.226597143259 3.319273756007 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H14 Shell 34 S 1 bf 70 - 70 0.020316016555 2.226597143259 3.319273756007 0.1831915800D+00 0.1000000000D+01 Atom O15 Shell 35 S 3 bf 71 - 71 3.717083727821 0.000197102598 0.741785556200 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O15 Shell 36 SP 2 bf 72 - 75 3.717083727821 0.000197102598 0.741785556200 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O15 Shell 37 SP 1 bf 76 - 79 3.717083727821 0.000197102598 0.741785556200 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 38 S 3 bf 80 - 80 2.716702478075 2.163094122388 -0.387956920655 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C16 Shell 39 SP 2 bf 81 - 84 2.716702478075 2.163094122388 -0.387956920655 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C16 Shell 40 SP 1 bf 85 - 88 2.716702478075 2.163094122388 -0.387956920655 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 41 S 3 bf 89 - 89 2.716886979507 -2.162648585528 -0.387622646999 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C17 Shell 42 SP 2 bf 90 - 93 2.716886979507 -2.162648585528 -0.387622646999 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C17 Shell 43 SP 1 bf 94 - 97 2.716886979507 -2.162648585528 -0.387622646999 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 44 S 3 bf 98 - 98 0.729271744642 1.297398587461 -2.159376863345 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C18 Shell 45 SP 2 bf 99 - 102 0.729271744642 1.297398587461 -2.159376863345 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C18 Shell 46 SP 1 bf 103 - 106 0.729271744642 1.297398587461 -2.159376863345 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 47 S 3 bf 107 - 107 3.433005613173 4.231579773588 0.136534073377 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O19 Shell 48 SP 2 bf 108 - 111 3.433005613173 4.231579773588 0.136534073377 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O19 Shell 49 SP 1 bf 112 - 115 3.433005613173 4.231579773588 0.136534073377 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 50 S 3 bf 116 - 116 0.729269965218 -1.297445197310 -2.159034520559 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C20 Shell 51 SP 2 bf 117 - 120 0.729269965218 -1.297445197310 -2.159034520559 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C20 Shell 52 SP 1 bf 121 - 124 0.729269965218 -1.297445197310 -2.159034520559 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 53 S 3 bf 125 - 125 3.432920286931 -4.231242754969 0.136956294887 0.3220370000D+03 0.5923939339D-01 0.4843080000D+02 0.3514999608D+00 0.1042060000D+02 0.7076579210D+00 Atom O21 Shell 54 SP 2 bf 126 - 129 3.432920286931 -4.231242754969 0.136956294887 0.7402940000D+01 -0.4044535832D+00 0.2445861070D+00 0.1576200000D+01 0.1221561761D+01 0.8539553735D+00 Atom O21 Shell 55 SP 1 bf 130 - 133 3.432920286931 -4.231242754969 0.136956294887 0.3736840000D+00 0.1000000000D+01 0.1000000000D+01 Atom H22 Shell 56 S 2 bf 134 - 134 0.143406954925 2.495230179919 -3.662504809002 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H22 Shell 57 S 1 bf 135 - 135 0.143406954925 2.495230179919 -3.662504809002 0.1831915800D+00 0.1000000000D+01 Atom H23 Shell 58 S 2 bf 136 - 136 0.145062064186 -2.495655894860 -3.662597556760 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H23 Shell 59 S 1 bf 137 - 137 0.145062064186 -2.495655894860 -3.662597556760 0.1831915800D+00 0.1000000000D+01 There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3160217496 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. SCF Done: E(RHF) = -605.603573942 A.U. after 7 cycles Convg = 0.2124D-04 -V/T = 2.0019 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52355 -20.47516 -20.47466 -11.35498 -11.35406 Alpha occ. eigenvalues -- -11.22319 -11.22243 -11.22180 -11.22150 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19409 -11.19374 -1.50653 -1.44271 Alpha occ. eigenvalues -- -1.39044 -1.17849 -1.11761 -1.04669 -1.04312 Alpha occ. eigenvalues -- -0.94138 -0.87705 -0.84851 -0.83771 -0.79467 Alpha occ. eigenvalues -- -0.73209 -0.70682 -0.69600 -0.69217 -0.65784 Alpha occ. eigenvalues -- -0.63639 -0.63096 -0.61800 -0.61497 -0.60948 Alpha occ. eigenvalues -- -0.57840 -0.57399 -0.57262 -0.51824 -0.51789 Alpha occ. eigenvalues -- -0.49799 -0.48477 -0.47208 -0.46048 -0.44066 Alpha occ. eigenvalues -- -0.35525 -0.32329 Alpha virt. eigenvalues -- 0.05805 0.09585 0.21743 0.22486 0.23856 Alpha virt. eigenvalues -- 0.27481 0.28340 0.28736 0.30202 0.30683 Alpha virt. eigenvalues -- 0.33297 0.33923 0.35534 0.36075 0.38311 Alpha virt. eigenvalues -- 0.38935 0.40571 0.41111 0.42100 0.44814 Alpha virt. eigenvalues -- 0.47676 0.49053 0.56537 0.57765 0.64782 Alpha virt. eigenvalues -- 0.67554 0.68332 0.72611 0.83606 0.88138 Alpha virt. eigenvalues -- 0.89019 0.90475 0.93505 0.94375 0.98045 Alpha virt. eigenvalues -- 0.98418 1.00143 1.01701 1.03174 1.03623 Alpha virt. eigenvalues -- 1.07177 1.07856 1.07982 1.10512 1.11754 Alpha virt. eigenvalues -- 1.13164 1.16322 1.18558 1.21668 1.23281 Alpha virt. eigenvalues -- 1.26231 1.26627 1.29438 1.29751 1.30148 Alpha virt. eigenvalues -- 1.32035 1.33754 1.34167 1.35380 1.38432 Alpha virt. eigenvalues -- 1.40045 1.42161 1.43181 1.50868 1.54291 Alpha virt. eigenvalues -- 1.60812 1.64331 1.70210 1.76957 1.77259 Alpha virt. eigenvalues -- 1.82435 1.88877 1.90577 1.93174 1.93630 Alpha virt. eigenvalues -- 1.96264 1.96593 2.00685 2.02875 2.09149 Alpha virt. eigenvalues -- 2.14270 2.16501 2.32292 2.43102 2.51582 Alpha virt. eigenvalues -- 2.64014 3.29765 3.57309 3.74210 3.96349 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -20.52355 -20.47516 -20.47466 -11.35498 -11.35406 1 1 C 1S 0.00000 -0.00002 0.00001 0.00018 0.00013 2 2S 0.00002 -0.00021 0.00019 -0.00034 0.00042 3 2PX 0.00003 -0.00040 0.00042 0.00055 -0.00066 4 2PY -0.00023 -0.00004 0.00021 -0.00007 0.00046 5 2PZ -0.00017 -0.00027 0.00029 0.00020 -0.00017 6 3S 0.00021 -0.00146 0.00050 0.00709 -0.00412 7 3PX 0.00030 0.00256 -0.00176 -0.00081 0.00284 8 3PY 0.00202 0.00000 -0.00112 0.00533 -0.00446 9 3PZ 0.00167 0.00256 -0.00239 0.00006 0.00166 10 2 C 1S 0.00000 0.00002 0.00001 -0.00018 0.00014 11 2S 0.00002 0.00022 0.00018 0.00035 0.00041 12 2PX 0.00003 0.00041 0.00041 -0.00056 -0.00065 13 2PY 0.00023 -0.00005 -0.00021 -0.00008 -0.00045 14 2PZ -0.00017 0.00028 0.00028 -0.00021 -0.00016 15 3S 0.00021 0.00147 0.00045 -0.00718 -0.00395 16 3PX 0.00030 -0.00262 -0.00166 0.00086 0.00282 17 3PY -0.00202 0.00004 0.00112 0.00543 0.00434 18 3PZ 0.00167 -0.00264 -0.00229 -0.00002 0.00166 19 3 C 1S 0.00001 0.00003 0.00000 -0.00036 -0.00039 20 2S 0.00006 0.00018 -0.00007 -0.00069 -0.00064 21 2PX -0.00001 0.00001 -0.00009 0.00004 0.00012 22 2PY -0.00003 0.00007 0.00011 -0.00003 0.00022 23 2PZ -0.00006 0.00006 0.00002 0.00005 0.00015 24 3S 0.00022 -0.00165 -0.00162 0.00715 0.00478 25 3PX -0.00010 -0.00143 -0.00002 0.00300 0.00177 26 3PY 0.00056 -0.00221 -0.00120 -0.00159 0.00068 27 3PZ -0.00024 -0.00108 0.00000 0.00239 0.00129 28 4 C 1S 0.00001 -0.00003 0.00000 0.00035 -0.00040 29 2S 0.00006 -0.00019 -0.00006 0.00068 -0.00065 30 2PX -0.00001 -0.00002 -0.00009 -0.00004 0.00012 31 2PY 0.00003 0.00007 -0.00011 -0.00003 -0.00021 32 2PZ -0.00006 -0.00006 0.00002 -0.00005 0.00015 33 3S 0.00022 0.00159 -0.00169 -0.00704 0.00494 34 3PX -0.00010 0.00143 -0.00008 -0.00296 0.00184 35 3PY -0.00057 -0.00216 0.00128 -0.00160 -0.00064 36 3PZ -0.00024 0.00108 -0.00005 -0.00236 0.00135 37 5 H 1S 0.00007 -0.00011 -0.00005 0.00023 -0.00047 38 2S 0.00148 0.00038 -0.00086 0.00162 -0.00146 39 6 H 1S 0.00007 0.00011 -0.00005 -0.00024 -0.00046 40 2S 0.00148 -0.00042 -0.00084 -0.00165 -0.00142 41 7 H 1S -0.00010 0.00007 0.00020 0.00004 -0.00011 42 2S -0.00011 -0.00006 0.00022 0.00084 0.00018 43 8 H 1S -0.00010 -0.00006 0.00021 -0.00005 -0.00011 44 2S -0.00011 0.00006 0.00022 -0.00084 0.00020 45 9 C 1S 0.00006 0.00010 -0.00007 0.00144 -0.00034 46 2S 0.00053 0.00055 -0.00041 0.00219 -0.00025 47 2PX 0.00028 -0.00009 0.00002 0.00098 -0.00053 48 2PY 0.00021 -0.00006 -0.00016 0.00020 -0.00044 49 2PZ -0.00025 0.00042 -0.00034 -0.00098 0.00077 50 3S -0.00105 -0.00443 0.00323 -0.00770 -0.00256 51 3PX -0.00028 -0.00065 0.00027 -0.00364 0.00014 52 3PY -0.00027 0.00117 -0.00058 -0.00508 0.00210 53 3PZ 0.00184 -0.00092 0.00001 0.00729 -0.00332 54 10 H 1S 0.00027 -0.00035 0.00011 0.00154 -0.00082 55 2S -0.00120 0.00358 -0.00194 -0.00247 0.00426 56 11 H 1S -0.00005 0.00036 -0.00019 -0.00037 0.00038 57 2S -0.00077 0.00067 -0.00031 -0.00354 0.00189 58 12 C 1S 0.00006 -0.00011 -0.00007 -0.00144 -0.00031 59 2S 0.00053 -0.00057 -0.00039 -0.00220 -0.00020 60 2PX 0.00028 0.00009 0.00002 -0.00099 -0.00051 61 2PY -0.00021 -0.00005 0.00016 0.00021 0.00043 62 2PZ -0.00025 -0.00043 -0.00033 0.00100 0.00074 63 3S -0.00105 0.00455 0.00306 0.00763 -0.00274 64 3PX -0.00028 0.00066 0.00025 0.00365 0.00005 65 3PY 0.00027 0.00119 0.00054 -0.00513 -0.00198 66 3PZ 0.00184 0.00092 -0.00002 -0.00737 -0.00314 67 13 H 1S -0.00005 -0.00037 -0.00018 0.00038 0.00037 68 2S -0.00077 -0.00068 -0.00028 0.00359 0.00180 69 14 H 1S 0.00027 0.00035 0.00009 -0.00156 -0.00078 70 2S -0.00120 -0.00365 -0.00181 0.00256 0.00421 71 15 O 1S 0.98384 0.00006 0.00307 0.00000 0.00003 72 2S 0.10125 0.00000 -0.00019 0.00002 0.00144 73 2PX -0.00278 0.00001 0.00058 0.00000 -0.00033 74 2PY 0.00000 0.00092 -0.00002 0.00165 -0.00002 75 2PZ -0.00303 0.00001 0.00053 -0.00001 -0.00060 76 3S -0.05768 0.00007 0.00371 0.00004 0.00362 77 3PX 0.00834 -0.00007 -0.00368 -0.00001 -0.00060 78 3PY 0.00000 -0.00301 0.00006 -0.00164 0.00002 79 3PZ 0.00888 -0.00006 -0.00340 0.00001 0.00103 80 16 C 1S -0.00049 0.00054 0.00019 0.70630 0.68955 81 2S -0.00112 0.00373 0.00052 0.07375 0.06572 82 2PX 0.00094 0.00109 0.00048 -0.00039 -0.00035 83 2PY -0.00164 0.00019 0.00164 -0.00124 0.00039 84 2PZ 0.00057 0.00047 0.00005 0.00066 0.00065 85 3S 0.01361 0.01023 0.01366 -0.05000 -0.03231 86 3PX 0.00289 0.00929 0.00620 0.01840 0.00874 87 3PY -0.01430 0.03053 0.01815 0.02541 0.00333 88 3PZ 0.00538 0.00814 0.00481 0.01248 0.00423 89 17 C 1S -0.00049 -0.00053 0.00021 -0.69034 0.70553 90 2S -0.00112 -0.00371 0.00066 -0.07223 0.06739 91 2PX 0.00094 -0.00107 0.00052 0.00038 -0.00036 92 2PY 0.00164 0.00013 -0.00165 -0.00125 -0.00036 93 2PZ 0.00057 -0.00046 0.00007 -0.00065 0.00067 94 3S 0.01360 -0.00971 0.01406 0.04925 -0.03345 95 3PX 0.00289 -0.00904 0.00654 -0.01819 0.00916 96 3PY 0.01430 0.02982 -0.01929 0.02532 -0.00390 97 3PZ 0.00539 -0.00795 0.00511 -0.01238 0.00452 98 18 C 1S 0.00010 -0.00013 -0.00008 -0.00070 -0.00187 99 2S 0.00021 -0.00045 -0.00073 -0.00194 -0.00266 100 2PX -0.00045 0.00067 -0.00008 0.00039 -0.00052 101 2PY -0.00105 0.00023 0.00120 -0.00054 0.00033 102 2PZ -0.00044 0.00018 -0.00035 0.00036 -0.00050 103 3S 0.00029 0.02150 0.00031 0.03559 0.01351 104 3PX -0.00226 0.00330 0.00347 0.01313 0.00580 105 3PY 0.00556 -0.01539 -0.00651 -0.00265 0.00133 106 3PZ -0.00308 0.00594 0.00475 0.01370 0.00628 107 19 O 1S -0.00226 0.70899 0.68234 0.00031 -0.00001 108 2S -0.00068 0.07444 0.07001 0.00300 0.00022 109 2PX 0.00031 -0.00113 -0.00101 0.00045 0.00050 110 2PY -0.00028 -0.00329 -0.00312 0.00034 0.00036 111 2PZ 0.00043 -0.00080 -0.00077 0.00029 0.00029 112 3S 0.00302 -0.05135 -0.04182 -0.01359 -0.00013 113 3PX -0.00203 0.00455 0.00355 -0.00012 -0.00092 114 3PY 0.00143 0.01291 0.01085 0.00613 0.00342 115 3PZ -0.00257 0.00306 0.00266 0.00017 -0.00014 116 20 C 1S 0.00010 0.00013 -0.00009 0.00066 -0.00188 117 2S 0.00021 0.00042 -0.00074 0.00188 -0.00270 118 2PX -0.00045 -0.00068 -0.00005 -0.00041 -0.00051 119 2PY 0.00105 0.00018 -0.00120 -0.00055 -0.00032 120 2PZ -0.00045 -0.00019 -0.00034 -0.00037 -0.00049 121 3S 0.00030 -0.02146 0.00110 -0.03528 0.01431 122 3PX -0.00225 -0.00316 0.00358 -0.01300 0.00610 123 3PY -0.00556 -0.01513 0.00708 -0.00268 -0.00128 124 3PZ -0.00307 -0.00575 0.00496 -0.01355 0.00659 125 21 O 1S -0.00226 -0.68255 0.70878 -0.00031 0.00000 126 2S -0.00068 -0.07172 0.07279 -0.00299 0.00029 127 2PX 0.00031 0.00109 -0.00105 -0.00044 0.00051 128 2PY 0.00028 -0.00317 0.00324 0.00033 -0.00037 129 2PZ 0.00043 0.00077 -0.00080 -0.00028 0.00030 130 3S 0.00302 0.04972 -0.04374 0.01357 -0.00044 131 3PX -0.00204 -0.00441 0.00372 0.00010 -0.00093 132 3PY -0.00143 0.01249 -0.01133 0.00605 -0.00356 133 3PZ -0.00257 -0.00296 0.00278 -0.00018 -0.00013 134 22 H 1S -0.00109 0.00096 0.00125 -0.00040 -0.00066 135 2S -0.00211 0.00343 0.00372 0.00262 0.00225 136 23 H 1S -0.00109 -0.00091 0.00129 0.00038 -0.00067 137 2S -0.00211 -0.00328 0.00384 -0.00256 0.00230 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -11.22319 -11.22243 -11.22180 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137 2S -0.00077 0.00921 0.00356 0.01118 0.01533 121 122 123 124 125 121 3S 1.17965 122 3PX 0.00000 0.29280 123 3PY 0.00000 0.00000 0.18155 124 3PZ 0.00000 0.00000 0.00000 0.34828 125 21 O 1S 0.00009 0.00005 -0.00019 0.00006 2.06188 126 2S -0.00006 -0.00001 0.00013 0.00005 0.01755 127 2PX -0.00195 -0.00063 0.00003 -0.00199 0.00000 128 2PY -0.00020 -0.00035 0.00044 -0.00038 0.00000 129 2PZ -0.00147 -0.00162 -0.00008 -0.00024 0.00000 130 3S -0.00329 0.00036 0.00118 -0.00063 -0.10181 131 3PX -0.01833 -0.00312 -0.00054 -0.01503 0.00000 132 3PY -0.00131 -0.00149 0.00198 -0.00187 0.00000 133 3PZ -0.01361 -0.01252 -0.00081 -0.00089 0.00000 134 22 H 1S -0.00160 -0.00002 -0.00209 -0.00159 0.00000 135 2S -0.01005 0.00077 -0.00411 -0.00301 0.00000 136 23 H 1S 0.07371 0.00765 0.03333 0.04889 0.00000 137 2S 0.05787 0.00725 0.02198 0.03065 0.00001 126 127 128 129 130 126 2S 0.13083 127 2PX 0.00000 0.43214 128 2PY 0.00000 0.00000 0.40897 129 2PZ 0.00000 0.00000 0.00000 0.42254 130 3S 0.28390 0.00000 0.00000 0.00000 1.47337 131 3PX 0.00000 0.23496 0.00000 0.00000 0.00000 132 3PY 0.00000 0.00000 0.20889 0.00000 0.00000 133 3PZ 0.00000 0.00000 0.00000 0.23124 0.00000 134 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 135 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00001 -0.00005 -0.00005 -0.00001 0.00022 131 132 133 134 135 131 3PX 0.51833 132 3PY 0.00000 0.43195 133 3PZ 0.00000 0.00000 0.51268 134 22 H 1S 0.00000 0.00000 0.00000 0.18107 135 2S 0.00000 0.00000 0.00000 0.06566 0.06608 136 23 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00012 137 2S -0.00046 -0.00061 0.00006 -0.00012 0.00012 136 137 136 23 H 1S 0.18107 137 2S 0.06567 0.06614 Gross orbital populations: 1 1 1 C 1S 1.99018 2 2S 0.37820 3 2PX 0.45010 4 2PY 0.57351 5 2PZ 0.52154 6 3S 1.01943 7 3PX 0.41231 8 3PY 0.51924 9 3PZ 0.38381 10 2 C 1S 1.99018 11 2S 0.37821 12 2PX 0.45004 13 2PY 0.57358 14 2PZ 0.52154 15 3S 1.01939 16 3PX 0.41235 17 3PY 0.51917 18 3PZ 0.38377 19 3 C 1S 1.98840 20 2S 0.39300 21 2PX 0.49358 22 2PY 0.60869 23 2PZ 0.52138 24 3S 0.89241 25 3PX 0.47258 26 3PY 0.31610 27 3PZ 0.52157 28 4 C 1S 1.98840 29 2S 0.39300 30 2PX 0.49358 31 2PY 0.60869 32 2PZ 0.52136 33 3S 0.89239 34 3PX 0.47247 35 3PY 0.31621 36 3PZ 0.52155 37 5 H 1S 0.47509 38 2S 0.26225 39 6 H 1S 0.47510 40 2S 0.26232 41 7 H 1S 0.47596 42 2S 0.28114 43 8 H 1S 0.47596 44 2S 0.28112 45 9 C 1S 1.98950 46 2S 0.34457 47 2PX 0.56619 48 2PY 0.52172 49 2PZ 0.52815 50 3S 1.12298 51 3PX 0.58510 52 3PY 0.39303 53 3PZ 0.40352 54 10 H 1S 0.47387 55 2S 0.26839 56 11 H 1S 0.46834 57 2S 0.27653 58 12 C 1S 1.98950 59 2S 0.34457 60 2PX 0.56618 61 2PY 0.52174 62 2PZ 0.52814 63 3S 1.12298 64 3PX 0.58504 65 3PY 0.39303 66 3PZ 0.40354 67 13 H 1S 0.46835 68 2S 0.27653 69 14 H 1S 0.47388 70 2S 0.26841 71 15 O 1S 1.98701 72 2S 0.40912 73 2PX 0.76677 74 2PY 0.57332 75 2PZ 0.75624 76 3S 1.55507 77 3PX 0.96880 78 3PY 0.73673 79 3PZ 0.96320 80 16 C 1S 1.98805 81 2S 0.42616 82 2PX 0.47443 83 2PY 0.58497 84 2PZ 0.45558 85 3S 0.53557 86 3PX 0.32944 87 3PY -0.02894 88 3PZ 0.33772 89 17 C 1S 1.98805 90 2S 0.42616 91 2PX 0.47443 92 2PY 0.58501 93 2PZ 0.45559 94 3S 0.53551 95 3PX 0.32945 96 3PY -0.02897 97 3PZ 0.33769 98 18 C 1S 1.99003 99 2S 0.37297 100 2PX 0.46724 101 2PY 0.61102 102 2PZ 0.52008 103 3S 1.00959 104 3PX 0.48746 105 3PY 0.34051 106 3PZ 0.55205 107 19 O 1S 1.98766 108 2S 0.42907 109 2PX 0.70198 110 2PY 0.69226 111 2PZ 0.68700 112 3S 1.57056 113 3PX 0.86047 114 3PY 0.79751 115 3PZ 0.85676 116 20 C 1S 1.99003 117 2S 0.37295 118 2PX 0.46719 119 2PY 0.61103 120 2PZ 0.52011 121 3S 1.00972 122 3PX 0.48734 123 3PY 0.34055 124 3PZ 0.55200 125 21 O 1S 1.98766 126 2S 0.42907 127 2PX 0.70201 128 2PY 0.69223 129 2PZ 0.68701 130 3S 1.57056 131 3PX 0.86050 132 3PY 0.79749 133 3PZ 0.85677 134 22 H 1S 0.47035 135 2S 0.24202 136 23 H 1S 0.47034 137 2S 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466736 -0.041921 -0.103372 0.440949 0.397063 0.000027 2 C -0.041921 5.466507 0.440995 -0.103395 0.000028 0.397087 3 C -0.103372 0.440995 5.266864 0.422557 0.003159 -0.036356 4 C 0.440949 -0.103395 0.422557 5.266914 -0.036347 0.003160 5 H 0.397063 0.000028 0.003159 -0.036347 0.414910 0.000001 6 H 0.000027 0.397087 -0.036356 0.003160 0.000001 0.414991 7 H 0.002527 -0.036927 0.404824 -0.034928 -0.000032 -0.002020 8 H -0.036931 0.002527 -0.034917 0.404820 -0.002018 -0.000032 9 C 0.263884 -0.063650 0.009952 -0.105599 -0.032981 0.002202 10 H -0.042752 0.002900 -0.000264 0.003839 -0.000597 -0.000038 11 H -0.053615 0.003721 0.000167 -0.001968 -0.000871 -0.000021 12 C -0.063656 0.263901 -0.105632 0.009948 0.002201 -0.033018 13 H 0.003721 -0.053620 -0.001971 0.000167 -0.000021 -0.000869 14 H 0.002901 -0.042793 0.003844 -0.000265 -0.000038 -0.000601 15 O -0.000444 -0.000443 -0.000014 -0.000014 0.000022 0.000022 16 C 0.001202 -0.005707 0.000028 0.000286 -0.000022 0.000762 17 C -0.005723 0.001199 0.000286 0.000031 0.000765 -0.000021 18 C -0.019637 0.046643 -0.026777 -0.030621 0.000447 -0.009917 19 O 0.000001 -0.000240 0.000031 0.000002 0.000000 0.001406 20 C 0.046602 -0.019616 -0.030600 -0.026807 -0.009952 0.000445 21 O -0.000241 0.000001 0.000002 0.000031 0.001415 0.000000 22 H 0.000604 -0.009573 -0.005079 -0.000015 -0.000007 0.000216 23 H -0.009589 0.000604 -0.000016 -0.005089 0.000216 -0.000007 7 8 9 10 11 12 1 C 0.002527 -0.036931 0.263884 -0.042752 -0.053615 -0.063656 2 C -0.036927 0.002527 -0.063650 0.002900 0.003721 0.263901 3 C 0.404824 -0.034917 0.009952 -0.000264 0.000167 -0.105632 4 C -0.034928 0.404820 -0.105599 0.003839 -0.001968 0.009948 5 H -0.000032 -0.002018 -0.032981 -0.000597 -0.000871 0.002201 6 H -0.002020 -0.000032 0.002202 -0.000038 -0.000021 -0.033018 7 H 0.422414 -0.001635 -0.000001 0.000001 -0.000006 0.001921 8 H -0.001635 0.422392 0.001920 -0.000026 -0.000026 0.000000 9 C -0.000001 0.001920 5.495048 0.380048 0.396821 0.219251 10 H 0.000001 -0.000026 0.380048 0.457277 -0.025174 -0.032847 11 H -0.000006 -0.000026 0.396821 -0.025174 0.472219 -0.043427 12 C 0.001921 0.000000 0.219251 -0.032847 -0.043427 5.495031 13 H -0.000026 -0.000006 -0.043416 0.001859 -0.006043 0.396826 14 H -0.000026 0.000001 -0.032844 -0.004035 0.001859 0.380050 15 O 0.000000 0.000000 0.000850 0.000587 0.000026 0.000849 16 C -0.000020 0.000002 0.002131 -0.000185 0.000004 -0.018096 17 C 0.000002 -0.000020 -0.018116 0.002832 0.000035 0.002132 18 C 0.000894 -0.000006 -0.002615 0.000572 -0.000019 -0.015593 19 O 0.000000 0.000000 0.000035 -0.000009 0.000000 -0.002750 20 C -0.000005 0.000895 -0.015624 -0.004774 0.001206 -0.002615 21 O 0.000000 0.000000 -0.002755 0.003016 -0.000020 0.000035 22 H 0.000138 0.000000 0.000012 -0.000008 0.000001 0.000206 23 H 0.000000 0.000138 0.000206 0.000034 0.000001 0.000012 13 14 15 16 17 18 1 C 0.003721 0.002901 -0.000444 0.001202 -0.005723 -0.019637 2 C -0.053620 -0.042793 -0.000443 -0.005707 0.001199 0.046643 3 C -0.001971 0.003844 -0.000014 0.000028 0.000286 -0.026777 4 C 0.000167 -0.000265 -0.000014 0.000286 0.000031 -0.030621 5 H -0.000021 -0.000038 0.000022 -0.000022 0.000765 0.000447 6 H -0.000869 -0.000601 0.000022 0.000762 -0.000021 -0.009917 7 H -0.000026 -0.000026 0.000000 -0.000020 0.000002 0.000894 8 H -0.000006 0.000001 0.000000 0.000002 -0.000020 -0.000006 9 C -0.043416 -0.032844 0.000850 0.002131 -0.018116 -0.002615 10 H 0.001859 -0.004035 0.000587 -0.000185 0.002832 0.000572 11 H -0.006043 0.001859 0.000026 0.000004 0.000035 -0.000019 12 C 0.396826 0.380050 0.000849 -0.018096 0.002132 -0.015593 13 H 0.472214 -0.025171 0.000026 0.000035 0.000004 0.001204 14 H -0.025171 0.457343 0.000584 0.002835 -0.000184 -0.004773 15 O 0.000026 0.000584 8.640216 0.185004 0.184987 -0.104358 16 C 0.000035 0.002835 0.185004 4.406914 -0.082144 0.145115 17 C 0.000004 -0.000184 0.184987 -0.082144 4.406992 -0.075622 18 C 0.001204 -0.004773 -0.104358 0.145115 -0.075622 5.967046 19 O -0.000020 0.003018 -0.045019 0.565322 -0.001273 -0.082086 20 C -0.000019 0.000571 -0.104398 -0.075636 0.145083 0.186800 21 O 0.000000 -0.000009 -0.045015 -0.001272 0.565288 0.003663 22 H 0.000001 0.000034 0.001394 -0.025839 0.002257 0.395180 23 H 0.000001 -0.000008 0.001396 0.002257 -0.025871 -0.024589 19 20 21 22 23 1 C 0.000001 0.046602 -0.000241 0.000604 -0.009589 2 C -0.000240 -0.019616 0.000001 -0.009573 0.000604 3 C 0.000031 -0.030600 0.000002 -0.005079 -0.000016 4 C 0.000002 -0.026807 0.000031 -0.000015 -0.005089 5 H 0.000000 -0.009952 0.001415 -0.000007 0.000216 6 H 0.001406 0.000445 0.000000 0.000216 -0.000007 7 H 0.000000 -0.000005 0.000000 0.000138 0.000000 8 H 0.000000 0.000895 0.000000 0.000000 0.000138 9 C 0.000035 -0.015624 -0.002755 0.000012 0.000206 10 H -0.000009 -0.004774 0.003016 -0.000008 0.000034 11 H 0.000000 0.001206 -0.000020 0.000001 0.000001 12 C -0.002750 -0.002615 0.000035 0.000206 0.000012 13 H -0.000020 -0.000019 0.000000 0.000001 0.000001 14 H 0.003018 0.000571 -0.000009 0.000034 -0.000008 15 O -0.045019 -0.104398 -0.045015 0.001394 0.001396 16 C 0.565322 -0.075636 -0.001272 -0.025839 0.002257 17 C -0.001273 0.145083 0.565288 0.002257 -0.025871 18 C -0.082086 0.186800 0.003663 0.395180 -0.024589 19 O 8.142106 0.003663 -0.000001 -0.000912 -0.000003 20 C 0.003663 5.967205 -0.082102 -0.024582 0.395175 21 O -0.000001 -0.082102 8.142169 -0.000003 -0.000909 22 H -0.000912 -0.024582 -0.000003 0.378462 -0.000123 23 H -0.000003 0.395175 -0.000909 -0.000123 0.378551 Mulliken atomic charges: 1 1 C -0.248335 2 C -0.248228 3 C -0.207711 4 C -0.207658 5 H 0.262657 6 H 0.262579 7 H 0.242904 8 H 0.242922 9 C -0.454759 10 H 0.257742 11 H 0.255131 12 C -0.454728 13 H 0.255122 14 H 0.257706 15 O -0.716260 16 C 0.897024 17 C 0.897080 18 C -0.350953 19 O -0.583270 20 C -0.350916 21 O -0.583294 22 H 0.287634 23 H 0.287611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014322 2 C 0.014351 3 C 0.035193 4 C 0.035264 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.058114 10 H 0.000000 11 H 0.000000 12 C 0.058100 13 H 0.000000 14 H 0.000000 15 O -0.716260 16 C 0.897024 17 C 0.897080 18 C -0.063320 19 O -0.583270 20 C -0.063306 21 O -0.583294 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1847.2816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5156 Y= -0.0002 Z= -2.2064 Tot= 5.9406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9982 YY= -84.6390 ZZ= -70.1045 XY= -0.0026 XZ= -2.0871 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7510 YY= -4.3917 ZZ= 10.1427 XY= -0.0026 XZ= -2.0871 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5479 YYY= 0.0002 ZZZ= 1.6819 XYY= -30.7441 XXY= 0.0044 XXZ= -14.3852 XZZ= -0.5363 YZZ= -0.0029 YYZ= -5.9682 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.2193 YYYY= -857.6420 ZZZZ= -408.7172 XXXY= -0.0150 XXXZ= 12.9315 YYYX= -0.0194 YYYZ= 0.0208 ZZZX= 7.5889 ZZZY= 0.0007 XXYY= -375.3540 XXZZ= -245.8887 YYZZ= -186.0781 XXYZ= 0.0061 YYXZ= 0.9450 ZZXY= -0.0024 N-N= 8.243160217496D+02 E-N=-3.065754591845D+03 KE= 6.044418575765D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -20.52355 28.92708 2 (A)--O -20.47516 28.93071 3 (A)--O -20.47466 28.92924 4 (A)--O -11.35498 15.87603 5 (A)--O -11.35406 15.86999 6 (A)--O -11.22319 15.89917 7 (A)--O -11.22243 15.88539 8 (A)--O -11.22180 15.87117 9 (A)--O -11.22150 15.87188 10 (A)--O -11.19549 15.87438 11 (A)--O -11.19511 15.87265 12 (A)--O -11.19409 15.88824 13 (A)--O -11.19374 15.87426 14 (A)--O -1.50653 2.45868 15 (A)--O -1.44271 2.73493 16 (A)--O -1.39044 2.83231 17 (A)--O -1.17849 1.40099 18 (A)--O -1.11761 1.68336 19 (A)--O -1.04669 1.51289 20 (A)--O -1.04312 1.44996 21 (A)--O -0.94138 1.93541 22 (A)--O -0.87705 1.40564 23 (A)--O -0.84851 1.40279 24 (A)--O -0.83771 1.76002 25 (A)--O -0.79467 1.61883 26 (A)--O -0.73209 0.95911 27 (A)--O -0.70682 1.42216 28 (A)--O -0.69600 1.76841 29 (A)--O -0.69217 1.31496 30 (A)--O -0.65784 2.15821 31 (A)--O -0.63639 1.90099 32 (A)--O -0.63096 1.35903 33 (A)--O -0.61800 1.77112 34 (A)--O -0.61497 1.33753 35 (A)--O -0.60948 1.20576 36 (A)--O -0.57840 1.57498 37 (A)--O -0.57399 1.81473 38 (A)--O -0.57262 1.46607 39 (A)--O -0.51824 1.33728 40 (A)--O -0.51789 1.15584 41 (A)--O -0.49799 1.36532 42 (A)--O -0.48477 1.44697 43 (A)--O -0.47208 2.24006 44 (A)--O -0.46048 2.02615 45 (A)--O -0.44066 2.39693 46 (A)--O -0.35525 1.27789 47 (A)--O -0.32329 1.15543 48 (A)--V 0.05805 1.63709 49 (A)--V 0.09585 1.31938 50 (A)--V 0.21743 1.57284 51 (A)--V 0.22486 1.79388 52 (A)--V 0.23856 0.99531 53 (A)--V 0.27481 1.05236 54 (A)--V 0.28340 1.32061 55 (A)--V 0.28736 1.13707 56 (A)--V 0.30202 1.13759 57 (A)--V 0.30683 1.28371 58 (A)--V 0.33297 1.43063 59 (A)--V 0.33923 1.39682 60 (A)--V 0.35534 1.34910 61 (A)--V 0.36075 1.23328 62 (A)--V 0.38311 2.30728 63 (A)--V 0.38935 1.39265 64 (A)--V 0.40571 1.49137 65 (A)--V 0.41111 1.33803 66 (A)--V 0.42100 1.53461 67 (A)--V 0.44814 2.35180 68 (A)--V 0.47676 1.67906 69 (A)--V 0.49053 1.66964 70 (A)--V 0.56537 2.62402 71 (A)--V 0.57765 1.95255 72 (A)--V 0.64782 1.85433 73 (A)--V 0.67554 2.47426 74 (A)--V 0.68332 2.73751 75 (A)--V 0.72611 2.30534 76 (A)--V 0.83606 2.20572 77 (A)--V 0.88138 2.44660 78 (A)--V 0.89019 2.07407 79 (A)--V 0.90475 2.46690 80 (A)--V 0.93505 2.65314 81 (A)--V 0.94375 2.64612 82 (A)--V 0.98045 2.56310 83 (A)--V 0.98418 2.68712 84 (A)--V 1.00143 2.74695 85 (A)--V 1.01701 2.78463 86 (A)--V 1.03174 2.93277 87 (A)--V 1.03623 2.74522 88 (A)--V 1.07177 2.80777 89 (A)--V 1.07856 2.77888 90 (A)--V 1.07982 3.73279 91 (A)--V 1.10512 2.88268 92 (A)--V 1.11754 3.35979 93 (A)--V 1.13164 2.77569 94 (A)--V 1.16322 3.00083 95 (A)--V 1.18558 2.91344 96 (A)--V 1.21668 3.16388 97 (A)--V 1.23281 3.06509 98 (A)--V 1.26231 2.93239 99 (A)--V 1.26627 3.26147 100 (A)--V 1.29438 3.18260 101 (A)--V 1.29751 3.24961 102 (A)--V 1.30148 2.76075 103 (A)--V 1.32035 3.30071 104 (A)--V 1.33754 3.02201 105 (A)--V 1.34167 3.20277 106 (A)--V 1.35380 2.91951 107 (A)--V 1.38432 3.23021 108 (A)--V 1.40045 3.29035 109 (A)--V 1.42161 3.19771 110 (A)--V 1.43181 3.12169 111 (A)--V 1.50868 2.70501 112 (A)--V 1.54291 2.83983 113 (A)--V 1.60812 3.10336 114 (A)--V 1.64331 3.25575 115 (A)--V 1.70210 2.83033 116 (A)--V 1.76957 2.93536 117 (A)--V 1.77259 3.42628 118 (A)--V 1.82435 5.09047 119 (A)--V 1.88877 4.62350 120 (A)--V 1.90577 4.75830 121 (A)--V 1.93174 3.57496 122 (A)--V 1.93630 4.74878 123 (A)--V 1.96264 3.95346 124 (A)--V 1.96593 4.72105 125 (A)--V 2.00685 4.53905 126 (A)--V 2.02875 4.71072 127 (A)--V 2.09149 4.19981 128 (A)--V 2.14270 3.85098 129 (A)--V 2.16501 4.78883 130 (A)--V 2.32292 3.48115 131 (A)--V 2.43102 3.57349 132 (A)--V 2.51582 5.47424 133 (A)--V 2.64014 3.89082 134 (A)--V 3.29765 4.51829 135 (A)--V 3.57309 6.73104 136 (A)--V 3.74210 6.85962 137 (A)--V 3.96349 6.82111 Total kinetic energy from orbitals= 6.044418575765D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 58054 in NPA, 76025 in NBO ( 6289832 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99858 -11.05102 2 C 1 S Val( 2S) 0.98328 -0.25007 3 C 1 S Ryd( 3S) 0.00121 2.19391 4 C 1 px Val( 2p) 0.95566 -0.07419 5 C 1 px Ryd( 3p) 0.00514 1.11455 6 C 1 py Val( 2p) 1.20161 -0.09589 7 C 1 py Ryd( 3p) 0.00494 1.39517 8 C 1 pz Val( 2p) 1.01283 -0.07394 9 C 1 pz Ryd( 3p) 0.00380 1.11407 10 C 2 S Cor( 1S) 1.99858 -11.05101 11 C 2 S Val( 2S) 0.98330 -0.25005 12 C 2 S Ryd( 3S) 0.00121 2.19371 13 C 2 px Val( 2p) 0.95560 -0.07417 14 C 2 px Ryd( 3p) 0.00514 1.11444 15 C 2 py Val( 2p) 1.20168 -0.09587 16 C 2 py Ryd( 3p) 0.00494 1.39506 17 C 2 pz Val( 2p) 1.01281 -0.07392 18 C 2 pz Ryd( 3p) 0.00380 1.11387 19 C 3 S Cor( 1S) 1.99849 -11.01111 20 C 3 S Val( 2S) 0.93395 -0.18251 21 C 3 S Ryd( 3S) 0.00075 1.88149 22 C 3 px Val( 2p) 1.06988 -0.08194 23 C 3 px Ryd( 3p) 0.00392 1.14044 24 C 3 py Val( 2p) 1.10913 -0.06076 25 C 3 py Ryd( 3p) 0.00558 1.12733 26 C 3 pz Val( 2p) 1.12909 -0.08831 27 C 3 pz Ryd( 3p) 0.00497 1.24191 28 C 4 S Cor( 1S) 1.99849 -11.01113 29 C 4 S Val( 2S) 0.93394 -0.18251 30 C 4 S Ryd( 3S) 0.00075 1.88156 31 C 4 px Val( 2p) 1.06979 -0.08194 32 C 4 px Ryd( 3p) 0.00392 1.14040 33 C 4 py Val( 2p) 1.10917 -0.06077 34 C 4 py Ryd( 3p) 0.00558 1.12752 35 C 4 pz Val( 2p) 1.12906 -0.08830 36 C 4 pz Ryd( 3p) 0.00497 1.24192 37 H 5 S Val( 1S) 0.73937 0.18517 38 H 5 S Ryd( 2S) 0.00113 0.88764 39 H 6 S Val( 1S) 0.73942 0.18513 40 H 6 S Ryd( 2S) 0.00113 0.88759 41 H 7 S Val( 1S) 0.75486 0.17736 42 H 7 S Ryd( 2S) 0.00064 0.85995 43 H 8 S Val( 1S) 0.75485 0.17736 44 H 8 S Ryd( 2S) 0.00064 0.85993 45 C 9 S Cor( 1S) 1.99882 -11.02677 46 C 9 S Val( 2S) 1.02991 -0.28804 47 C 9 S Ryd( 3S) 0.00057 2.28886 48 C 9 px Val( 2p) 1.26691 -0.11831 49 C 9 px Ryd( 3p) 0.00362 1.24748 50 C 9 py Val( 2p) 1.06723 -0.08076 51 C 9 py Ryd( 3p) 0.00263 1.06625 52 C 9 pz Val( 2p) 1.11917 -0.09230 53 C 9 pz Ryd( 3p) 0.00234 1.08875 54 H 10 S Val( 1S) 0.74071 0.18022 55 H 10 S Ryd( 2S) 0.00161 1.03937 56 H 11 S Val( 1S) 0.73701 0.16878 57 H 11 S Ryd( 2S) 0.00139 0.96604 58 C 12 S Cor( 1S) 1.99882 -11.02677 59 C 12 S Val( 2S) 1.02992 -0.28804 60 C 12 S Ryd( 3S) 0.00057 2.28884 61 C 12 px Val( 2p) 1.26686 -0.11829 62 C 12 px Ryd( 3p) 0.00362 1.24741 63 C 12 py Val( 2p) 1.06725 -0.08075 64 C 12 py Ryd( 3p) 0.00263 1.06622 65 C 12 pz Val( 2p) 1.11915 -0.09230 66 C 12 pz Ryd( 3p) 0.00234 1.08866 67 H 13 S Val( 1S) 0.73702 0.16879 68 H 13 S Ryd( 2S) 0.00139 0.96601 69 H 14 S Val( 1S) 0.74074 0.18021 70 H 14 S Ryd( 2S) 0.00161 1.03937 71 O 15 S Cor( 1S) 1.99960 -20.23267 72 O 15 S Val( 2S) 1.63904 -1.21438 73 O 15 S Ryd( 3S) 0.00105 3.53944 74 O 15 px Val( 2p) 1.79655 -0.49673 75 O 15 px Ryd( 3p) 0.00144 1.96810 76 O 15 py Val( 2p) 1.41302 -0.38795 77 O 15 py Ryd( 3p) 0.00020 2.36584 78 O 15 pz Val( 2p) 1.78477 -0.49785 79 O 15 pz Ryd( 3p) 0.00121 1.94496 80 C 16 S Cor( 1S) 1.99888 -11.22467 81 C 16 S Val( 2S) 0.78284 -0.18007 82 C 16 S Ryd( 3S) 0.00567 1.71121 83 C 16 px Val( 2p) 0.81430 -0.04655 84 C 16 px Ryd( 3p) 0.00970 1.04896 85 C 16 py Val( 2p) 0.68304 0.05323 86 C 16 py Ryd( 3p) 0.02226 1.11692 87 C 16 pz Val( 2p) 0.80281 -0.05182 88 C 16 pz Ryd( 3p) 0.00768 1.05443 89 C 17 S Cor( 1S) 1.99888 -11.22464 90 C 17 S Val( 2S) 0.78280 -0.18002 91 C 17 S Ryd( 3S) 0.00567 1.71132 92 C 17 px Val( 2p) 0.81430 -0.04655 93 C 17 px Ryd( 3p) 0.00970 1.04897 94 C 17 py Val( 2p) 0.68304 0.05326 95 C 17 py Ryd( 3p) 0.02226 1.11690 96 C 17 pz Val( 2p) 0.80281 -0.05182 97 C 17 pz Ryd( 3p) 0.00768 1.05445 98 C 18 S Cor( 1S) 1.99838 -11.04810 99 C 18 S Val( 2S) 1.00081 -0.26641 100 C 18 S Ryd( 3S) 0.00141 2.16732 101 C 18 px Val( 2p) 1.05618 -0.11676 102 C 18 px Ryd( 3p) 0.00413 1.15808 103 C 18 py Val( 2p) 1.14370 -0.11958 104 C 18 py Ryd( 3p) 0.00463 1.18396 105 C 18 pz Val( 2p) 1.16412 -0.12054 106 C 18 pz Ryd( 3p) 0.00540 1.29394 107 O 19 S Cor( 1S) 1.99956 -20.11343 108 O 19 S Val( 2S) 1.68743 -1.22155 109 O 19 S Ryd( 3S) 0.00032 3.68998 110 O 19 px Val( 2p) 1.62486 -0.38242 111 O 19 px Ryd( 3p) 0.00068 1.96971 112 O 19 py Val( 2p) 1.65698 -0.46373 113 O 19 py Ryd( 3p) 0.00038 1.88446 114 O 19 pz Val( 2p) 1.59620 -0.36945 115 O 19 pz Ryd( 3p) 0.00061 1.96221 116 C 20 S Cor( 1S) 1.99838 -11.04811 117 C 20 S Val( 2S) 1.00086 -0.26645 118 C 20 S Ryd( 3S) 0.00141 2.16755 119 C 20 px Val( 2p) 1.05604 -0.11676 120 C 20 px Ryd( 3p) 0.00413 1.15790 121 C 20 py Val( 2p) 1.14376 -0.11960 122 C 20 py Ryd( 3p) 0.00463 1.18398 123 C 20 pz Val( 2p) 1.16409 -0.12055 124 C 20 pz Ryd( 3p) 0.00540 1.29393 125 O 21 S Cor( 1S) 1.99956 -20.11342 126 O 21 S Val( 2S) 1.68743 -1.22154 127 O 21 S Ryd( 3S) 0.00032 3.68984 128 O 21 px Val( 2p) 1.62491 -0.38241 129 O 21 px Ryd( 3p) 0.00068 1.96974 130 O 21 py Val( 2p) 1.65695 -0.46371 131 O 21 py Ryd( 3p) 0.00038 1.88448 132 O 21 pz Val( 2p) 1.59622 -0.36944 133 O 21 pz Ryd( 3p) 0.00061 1.96222 134 H 22 S Val( 1S) 0.71703 0.20243 135 H 22 S Ryd( 2S) 0.00090 0.86339 136 H 23 S Val( 1S) 0.71704 0.20237 137 H 23 S Ryd( 2S) 0.00090 0.86342 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16707 1.99858 4.15339 0.01510 6.16707 C 2 -0.16705 1.99858 4.15338 0.01509 6.16705 C 3 -0.25575 1.99849 4.24205 0.01522 6.25575 C 4 -0.25567 1.99849 4.24196 0.01522 6.25567 H 5 0.25950 0.00000 0.73937 0.00113 0.74050 H 6 0.25946 0.00000 0.73942 0.00113 0.74054 H 7 0.24451 0.00000 0.75486 0.00064 0.75549 H 8 0.24451 0.00000 0.75485 0.00064 0.75549 C 9 -0.49121 1.99882 4.48321 0.00917 6.49121 H 10 0.25768 0.00000 0.74071 0.00161 0.74232 H 11 0.26161 0.00000 0.73701 0.00139 0.73839 C 12 -0.49116 1.99882 4.48318 0.00917 6.49116 H 13 0.26160 0.00000 0.73702 0.00139 0.73840 H 14 0.25765 0.00000 0.74074 0.00161 0.74235 O 15 -0.63687 1.99960 6.63338 0.00389 8.63687 C 16 0.87282 1.99888 3.08299 0.04531 5.12718 C 17 0.87286 1.99888 3.08295 0.04531 5.12714 C 18 -0.37875 1.99838 4.36481 0.01557 6.37875 O 19 -0.56702 1.99956 6.56546 0.00199 8.56702 C 20 -0.37869 1.99838 4.36474 0.01557 6.37869 O 21 -0.56706 1.99956 6.56551 0.00199 8.56706 H 22 0.28207 0.00000 0.71703 0.00090 0.71793 H 23 0.28206 0.00000 0.71704 0.00090 0.71794 ======================================================================= * Total * 0.00000 25.98503 67.79506 0.21992 94.00000 Natural Population -------------------------------------------------------- Core 25.98503 ( 99.9424% of 26) Valence 67.79506 ( 99.6986% of 68) Natural Minimal Basis 93.78008 ( 99.7660% of 94) Natural Rydberg Basis 0.21992 ( 0.2340% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.17)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.17)3p( 0.01) C 3 [core]2S( 0.93)2p( 3.31)3p( 0.01) C 4 [core]2S( 0.93)2p( 3.31)3p( 0.01) H 5 1S( 0.74) H 6 1S( 0.74) H 7 1S( 0.75) H 8 1S( 0.75) C 9 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 10 1S( 0.74) H 11 1S( 0.74) C 12 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 13 1S( 0.74) H 14 1S( 0.74) O 15 [core]2S( 1.64)2p( 4.99) C 16 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) C 17 [core]2S( 0.78)2p( 2.30)3S( 0.01)3p( 0.04) C 18 [core]2S( 1.00)2p( 3.36)3p( 0.01) O 19 [core]2S( 1.69)2p( 4.88) C 20 [core]2S( 1.00)2p( 3.36)3p( 0.01) O 21 [core]2S( 1.69)2p( 4.88) H 22 1S( 0.72) H 23 1S( 0.72) 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 89.34368 4.65632 13 26 0 8 7 7 0.81 2(2) 1.90 89.58822 4.41178 13 27 0 7 8 7 0.51 3(3) 1.90 89.58822 4.41178 13 27 0 7 8 7 0.51 4(1) 1.80 90.13204 3.86796 13 25 0 9 3 7 0.51 5(2) 1.80 90.13204 3.86796 13 25 0 9 3 7 0.51 6(1) 1.70 90.78585 3.21415 13 26 0 8 2 7 0.51 7(2) 1.70 90.78585 3.21415 13 26 0 8 2 7 0.51 8(1) 1.60 92.10759 1.89241 13 28 0 6 0 7 0.33 9(2) 1.60 91.25407 2.74593 13 27 0 7 1 7 0.51 10(3) 1.60 92.10759 1.89241 13 28 0 6 0 7 0.33 11(1) 1.50 92.10759 1.89241 13 28 0 6 0 7 0.33 12(2) 1.50 91.63399 2.36601 13 28 0 6 0 7 0.51 13(3) 1.50 92.10759 1.89241 13 28 0 6 0 7 0.33 14(1) 1.60 92.10759 1.89241 13 28 0 6 0 7 0.33 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 1 low occupancy (<1.9990e) core orbital found on C 12 1 low occupancy (<1.9990e) core orbital found on C 16 1 low occupancy (<1.9990e) core orbital found on C 17 1 low occupancy (<1.9990e) core orbital found on C 18 1 low occupancy (<1.9990e) core orbital found on C 20 -------------------------------------------------------- Core 25.98499 ( 99.942% of 26) Valence Lewis 66.12260 ( 97.239% of 68) ================== ============================ Total Lewis 92.10759 ( 97.987% of 94) ----------------------------------------------------- Valence non-Lewis 1.73705 ( 1.848% of 94) Rydberg non-Lewis 0.15536 ( 0.165% of 94) ================== ============================ Total non-Lewis 1.89241 ( 2.013% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98089) BD ( 1) C 1 - C 4 ( 50.09%) 0.7078* C 1 s( 35.40%)p 1.83( 64.60%) -0.0002 -0.5947 -0.0162 0.5773 0.0406 -0.3733 0.0113 0.4132 0.0301 ( 49.91%) 0.7065* C 4 s( 35.25%)p 1.84( 64.75%) -0.0001 -0.5936 -0.0091 -0.4843 -0.0061 0.4118 0.0428 -0.4914 -0.0022 2. (1.67546) BD ( 2) C 1 - C 4 ( 45.74%) 0.6763* C 1 s( 2.16%)p45.38( 97.84%) 0.0015 0.1465 -0.0099 0.7442 -0.0337 0.2527 -0.0096 -0.5992 0.0230 ( 54.26%) 0.7366* C 4 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0088 -0.0006 0.7643 -0.0266 0.1353 -0.0054 -0.6295 0.0196 3. (1.98437) BD ( 1) C 1 - H 5 ( 63.05%) 0.7940* C 1 s( 30.66%)p 2.26( 69.34%) 0.0001 -0.5537 0.0089 -0.1002 0.0020 0.8221 -0.0050 0.0865 -0.0048 ( 36.95%) 0.6079* H 5 s(100.00%) -1.0000 -0.0016 4. (1.98144) BD ( 1) C 1 - C 9 ( 50.74%) 0.7123* C 1 s( 31.70%)p 2.15( 68.30%) 0.0002 0.5630 -0.0020 0.3172 0.0024 0.3464 -0.0283 0.6790 0.0234 ( 49.26%) 0.7019* C 9 s( 25.27%)p 2.96( 74.73%) 0.0004 0.5026 0.0082 -0.2139 0.0000 -0.3050 -0.0226 -0.7797 -0.0038 5. (1.98089) BD ( 1) C 2 - C 3 ( 50.09%) 0.7077* C 2 s( 35.39%)p 1.83( 64.61%) -0.0002 -0.5947 -0.0162 0.5772 0.0406 0.3735 -0.0113 0.4132 0.0301 ( 49.91%) 0.7065* C 3 s( 35.25%)p 1.84( 64.75%) -0.0001 -0.5937 -0.0091 -0.4842 -0.0060 -0.4120 -0.0428 -0.4914 -0.0022 6. (1.67562) BD ( 2) C 2 - C 3 ( 45.74%) 0.6763* C 2 s( 2.16%)p45.26( 97.84%) 0.0015 0.1467 -0.0099 0.7443 -0.0337 -0.2521 0.0096 -0.5992 0.0230 ( 54.26%) 0.7366* C 3 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0089 -0.0006 0.7643 -0.0266 -0.1349 0.0054 -0.6296 0.0196 7. (1.98437) BD ( 1) C 2 - H 6 ( 63.05%) 0.7940* C 2 s( 30.66%)p 2.26( 69.34%) -0.0001 0.5536 -0.0089 0.0997 -0.0019 0.8222 -0.0050 -0.0862 0.0048 ( 36.95%) 0.6079* H 6 s(100.00%) 1.0000 0.0016 8. (1.98144) BD ( 1) C 2 - C 12 ( 50.74%) 0.7123* C 2 s( 31.70%)p 2.15( 68.30%) 0.0002 0.5630 -0.0020 0.3173 0.0024 -0.3464 0.0283 0.6789 0.0234 ( 49.26%) 0.7019* C 12 s( 25.27%)p 2.96( 74.73%) 0.0004 0.5026 0.0082 -0.2140 0.0000 0.3049 0.0226 -0.7798 -0.0038 9. (1.97915) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.15%)p 1.93( 65.85%) 0.0000 0.5844 0.0070 -0.0882 -0.0280 -0.8033 -0.0254 0.0569 -0.0273 ( 50.00%) 0.7071* C 4 s( 34.16%)p 1.93( 65.84%) 0.0000 0.5844 0.0070 -0.0886 -0.0280 0.8032 0.0254 0.0571 -0.0273 10. (1.98088) BD ( 1) C 3 - H 7 ( 62.25%) 0.7890* C 3 s( 30.59%)p 2.27( 69.41%) -0.0003 0.5529 -0.0132 -0.4150 0.0003 0.4051 -0.0069 -0.5980 0.0139 ( 37.75%) 0.6144* H 7 s(100.00%) 1.0000 0.0008 11. (1.98088) BD ( 1) C 4 - H 8 ( 62.25%) 0.7890* C 4 s( 30.59%)p 2.27( 69.41%) -0.0003 0.5529 -0.0132 -0.4148 0.0002 -0.4052 0.0069 -0.5980 0.0139 ( 37.75%) 0.6144* H 8 s(100.00%) 1.0000 0.0008 12. (1.98604) BD ( 1) C 9 - H 10 ( 63.05%) 0.7941* C 9 s( 25.57%)p 2.91( 74.43%) 0.0001 0.5057 -0.0047 0.7759 -0.0129 -0.2984 -0.0008 0.2298 0.0159 ( 36.95%) 0.6079* H 10 s(100.00%) 1.0000 0.0017 13. (1.97284) BD ( 1) C 9 - H 11 ( 62.97%) 0.7936* C 9 s( 24.02%)p 3.16( 75.98%) 0.0001 -0.4900 0.0067 0.5929 -0.0169 0.2638 0.0029 -0.5817 -0.0041 ( 37.03%) 0.6085* H 11 s(100.00%) -1.0000 -0.0011 14. (1.98466) BD ( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.10%)p 2.98( 74.90%) 0.0002 0.5010 0.0062 0.0113 0.0074 0.8649 0.0030 -0.0186 0.0217 ( 50.00%) 0.7071* C 12 s( 25.10%)p 2.98( 74.90%) 0.0002 0.5010 0.0062 0.0118 0.0074 -0.8648 -0.0030 -0.0186 0.0217 15. (1.97284) BD ( 1) C 12 - H 13 ( 62.97%) 0.7936* C 12 s( 24.02%)p 3.16( 75.98%) 0.0001 -0.4901 0.0067 0.5931 -0.0169 -0.2635 -0.0029 -0.5816 -0.0041 ( 37.03%) 0.6085* H 13 s(100.00%) -1.0000 -0.0011 16. (1.98605) BD ( 1) C 12 - H 14 ( 63.05%) 0.7940* C 12 s( 25.57%)p 2.91( 74.43%) 0.0001 0.5057 -0.0047 0.7757 -0.0129 0.2988 0.0008 0.2298 0.0159 ( 36.95%) 0.6079* H 14 s(100.00%) 1.0000 0.0017 17. (1.98987) BD ( 1) O 15 - C 16 ( 70.09%) 0.8372* O 15 s( 31.13%)p 2.21( 68.87%) -0.0002 0.5580 -0.0004 -0.2874 0.0114 0.7071 -0.0012 -0.3253 0.0121 ( 29.91%) 0.5469* C 16 s( 25.23%)p 2.96( 74.77%) -0.0002 0.5022 -0.0088 0.3841 0.0384 -0.6539 0.0002 0.4121 0.0351 18. (1.98988) BD ( 1) O 15 - C 17 ( 70.09%) 0.8372* O 15 s( 31.14%)p 2.21( 68.86%) -0.0002 0.5580 -0.0004 -0.2873 0.0114 -0.7071 0.0012 -0.3252 0.0121 ( 29.91%) 0.5469* C 17 s( 25.23%)p 2.96( 74.77%) -0.0002 0.5022 -0.0088 0.3841 0.0384 0.6540 -0.0002 0.4120 0.0351 19. (1.98247) BD ( 1) C 16 - C 18 ( 48.42%) 0.6958* C 16 s( 40.31%)p 1.48( 59.69%) 0.0003 0.6345 -0.0241 -0.5643 0.0003 -0.1603 0.0352 -0.5014 -0.0097 ( 51.58%) 0.7182* C 18 s( 28.34%)p 2.53( 71.66%) 0.0000 0.5324 -0.0028 0.5591 0.0137 0.3267 0.0375 0.5436 -0.0114 20. (1.99771) BD ( 1) C 16 - O 19 ( 33.31%) 0.5772* C 16 s( 33.96%)p 1.95( 66.04%) -0.0002 0.5809 0.0465 0.2550 0.0394 0.7350 0.0801 0.2159 0.0253 ( 66.69%) 0.8166* O 19 s( 45.11%)p 1.22( 54.89%) 0.0000 0.6716 0.0049 -0.2469 0.0024 -0.6816 0.0070 -0.1525 0.0017 21. (1.98392) BD ( 2) C 16 - O 19 ( 32.48%) 0.5699* C 16 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6822 -0.0371 -0.0408 0.0064 -0.7275 0.0432 ( 67.52%) 0.8217* O 19 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6705 0.0005 -0.0628 0.0004 -0.7391 -0.0001 22. (1.98247) BD ( 1) C 17 - C 20 ( 48.42%) 0.6958* C 17 s( 40.31%)p 1.48( 59.69%) 0.0003 0.6344 -0.0241 -0.5643 0.0003 0.1603 -0.0352 -0.5014 -0.0097 ( 51.58%) 0.7182* C 20 s( 28.34%)p 2.53( 71.66%) 0.0000 0.5323 -0.0028 0.5592 0.0137 -0.3265 -0.0375 0.5437 -0.0113 23. (1.99771) BD ( 1) C 17 - O 21 ( 33.31%) 0.5772* C 17 s( 33.95%)p 1.95( 66.05%) -0.0002 0.5808 0.0465 0.2550 0.0394 -0.7350 -0.0801 0.2160 0.0253 ( 66.69%) 0.8166* O 21 s( 45.11%)p 1.22( 54.89%) 0.0000 0.6716 0.0049 -0.2468 0.0024 0.6817 -0.0070 -0.1525 0.0017 24. (1.98392) BD ( 2) C 17 - O 21 ( 32.48%) 0.5699* C 17 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6822 -0.0371 0.0407 -0.0064 -0.7275 0.0432 ( 67.52%) 0.8217* O 21 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6705 0.0005 0.0626 -0.0004 -0.7391 -0.0001 25. (1.98028) BD ( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0618 -0.0205 -0.8011 -0.0332 -0.0325 -0.0369 ( 50.00%) 0.7071* C 20 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0618 -0.0205 0.8010 0.0332 -0.0328 -0.0369 26. (1.74122) BD ( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.31%)p75.46( 98.69%) -0.0004 -0.1135 0.0139 0.7731 -0.0262 -0.1189 0.0022 -0.6114 0.0242 ( 50.00%) 0.7071* C 20 s( 1.31%)p75.11( 98.69%) -0.0004 -0.1138 0.0139 0.7732 -0.0262 0.1190 -0.0022 -0.6113 0.0242 27. (1.97821) BD ( 1) C 18 - H 22 ( 64.18%) 0.8011* C 18 s( 35.22%)p 1.84( 64.78%) -0.0002 0.5934 -0.0053 -0.2909 0.0071 0.4845 -0.0080 -0.5729 -0.0069 ( 35.82%) 0.5985* H 22 s(100.00%) 1.0000 0.0021 28. (1.97820) BD ( 1) C 20 - H 23 ( 64.18%) 0.8011* C 20 s( 35.22%)p 1.84( 64.78%) -0.0002 0.5934 -0.0053 -0.2906 0.0071 -0.4847 0.0081 -0.5730 -0.0069 ( 35.82%) 0.5985* H 23 s(100.00%) 1.0000 0.0021 29. (1.99856) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0010 0.0001 -0.0006 0.0000 0.0009 0.0000 30. (1.99856) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0004 0.0000 -0.0010 0.0001 0.0006 0.0000 0.0009 0.0000 31. (1.99848) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 32. (1.99848) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 33. (1.99882) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 34. (1.99882) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 35. (1.99960) CR ( 1) O 15 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99890) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0002 0.0000 37. (1.99890) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0002 0.0000 38. (1.99837) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0004 0.0000 39. (1.99956) CR ( 1) O 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 40. (1.99837) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 -0.0004 0.0000 41. (1.99956) CR ( 1) O 21 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0001 0.0000 -0.0005 0.0000 0.0000 0.0000 42. (1.96699) LP ( 1) O 15 s( 37.65%)p 1.66( 62.35%) -0.0001 0.6136 0.0046 0.5415 0.0060 0.0001 0.0000 0.5747 0.0051 43. (1.81412) LP ( 2) O 15 s( 0.02%)p99.99( 99.98%) 0.0000 0.0155 -0.0012 -0.7359 -0.0056 0.0000 0.0000 0.6769 0.0056 44. (1.97599) LP ( 1) O 19 s( 54.80%)p 0.82( 45.20%) -0.0007 0.7403 -0.0027 0.2320 0.0033 0.6065 0.0042 0.1739 0.0019 45. (1.85789) LP ( 2) O 19 s( 0.06%)p99.99( 99.94%) -0.0002 0.0241 -0.0015 -0.6601 -0.0014 0.4044 0.0009 -0.6326 -0.0014 46. (1.97599) LP ( 1) O 21 s( 54.80%)p 0.82( 45.20%) -0.0007 0.7403 -0.0027 0.2319 0.0033 -0.6065 -0.0042 0.1739 0.0019 47. (1.85793) LP ( 2) O 21 s( 0.06%)p99.99( 99.94%) -0.0002 0.0242 -0.0015 -0.6601 -0.0014 -0.4043 -0.0009 -0.6326 -0.0014 48. (0.00434) RY*( 1) C 1 s( 1.06%)p93.75( 98.94%) 0.0000 0.0262 0.0993 -0.0031 0.2588 0.0235 0.9060 -0.0061 0.3179 49. (0.00284) RY*( 2) C 1 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0182 0.0471 0.0148 -0.8935 -0.0127 0.3479 0.0419 -0.2754 50. (0.00174) RY*( 3) C 1 s( 16.93%)p 4.91( 83.07%) 0.0000 0.0131 0.4112 0.0446 0.3371 0.0050 0.1502 0.0007 -0.8322 51. (0.00049) RY*( 4) C 1 s( 81.85%)p 0.22( 18.15%) 0.0000 -0.0103 0.9046 -0.0006 -0.1348 -0.0154 -0.1858 -0.0003 0.3586 52. (0.00434) RY*( 1) C 2 s( 1.06%)p93.50( 98.94%) 0.0000 0.0262 0.0995 -0.0031 0.2598 -0.0236 -0.9060 -0.0061 0.3171 53. (0.00284) RY*( 2) C 2 s( 0.26%)p99.99( 99.74%) 0.0000 -0.0181 0.0472 0.0148 -0.8933 0.0127 -0.3485 0.0419 -0.2753 54. (0.00174) RY*( 3) C 2 s( 16.94%)p 4.90( 83.06%) 0.0000 0.0131 0.4114 0.0446 0.3369 -0.0050 -0.1492 0.0007 -0.8323 55. (0.00049) RY*( 4) C 2 s( 81.83%)p 0.22( 18.17%) 0.0000 -0.0103 0.9045 -0.0006 -0.1349 0.0155 0.1856 -0.0003 0.3589 56. (0.00539) RY*( 1) C 3 s( 1.07%)p92.72( 98.93%) 0.0000 0.0139 0.1024 0.0073 0.4955 -0.0215 -0.3557 0.0136 0.7852 57. (0.00300) RY*( 2) C 3 s( 0.03%)p99.99( 99.97%) 0.0000 0.0009 0.0174 -0.0193 0.5026 -0.0459 0.8597 -0.0253 0.0694 58. (0.00100) RY*( 3) C 3 s( 13.75%)p 6.27( 86.25%) 0.0000 0.0050 0.3707 0.0236 0.6318 0.0113 -0.3283 -0.0222 -0.5954 59. (0.00022) RY*( 4) C 3 s( 85.15%)p 0.17( 14.85%) 0.0000 -0.0059 0.9228 -0.0195 -0.3181 0.0065 0.1548 -0.0064 0.1512 60. (0.00539) RY*( 1) C 4 s( 1.07%)p92.78( 98.93%) 0.0000 0.0139 0.1023 0.0072 0.4952 0.0215 0.3561 0.0136 0.7852 61. (0.00300) RY*( 2) C 4 s( 0.03%)p99.99( 99.97%) 0.0000 0.0009 0.0175 -0.0193 0.5032 0.0459 -0.8594 -0.0253 0.0695 62. (0.00100) RY*( 3) C 4 s( 13.76%)p 6.27( 86.24%) 0.0000 0.0050 0.3709 0.0236 0.6315 -0.0113 0.3287 -0.0221 -0.5953 63. (0.00022) RY*( 4) C 4 s( 85.14%)p 0.17( 14.86%) 0.0000 -0.0059 0.9227 -0.0195 -0.3181 -0.0065 -0.1550 -0.0064 0.1513 64. (0.00113) RY*( 1) H 5 s(100.00%) -0.0016 1.0000 65. (0.00113) RY*( 1) H 6 s(100.00%) -0.0016 1.0000 66. (0.00064) RY*( 1) H 7 s(100.00%) -0.0008 1.0000 67. (0.00064) RY*( 1) H 8 s(100.00%) -0.0008 1.0000 68. (0.00355) RY*( 1) C 9 s( 1.12%)p87.90( 98.88%) 0.0000 0.0112 0.1055 -0.0195 -0.8553 -0.0004 0.5051 -0.0006 -0.0418 69. (0.00220) RY*( 2) C 9 s( 2.19%)p44.59( 97.81%) 0.0000 0.0170 0.1471 0.0118 0.4205 -0.0009 0.6285 -0.0055 -0.6373 70. (0.00112) RY*( 3) C 9 s( 0.62%)p99.99( 99.38%) 0.0000 0.0090 0.0785 0.0059 -0.2974 0.0180 -0.5822 0.0185 -0.7521 71. (0.00029) RY*( 4) C 9 s( 96.09%)p 0.04( 3.91%) 0.0000 -0.0061 0.9803 0.0013 0.0527 -0.0074 -0.1019 0.0111 0.1604 72. (0.00161) RY*( 1) H 10 s(100.00%) -0.0017 1.0000 73. (0.00139) RY*( 1) H 11 s(100.00%) -0.0011 1.0000 74. (0.00355) RY*( 1) C 12 s( 1.13%)p87.66( 98.87%) 0.0000 0.0112 0.1056 -0.0195 -0.8551 0.0004 -0.5054 -0.0006 -0.0419 75. (0.00220) RY*( 2) C 12 s( 2.19%)p44.64( 97.81%) 0.0000 0.0170 0.1470 0.0118 0.4208 0.0009 -0.6284 -0.0055 -0.6372 76. (0.00112) RY*( 3) C 12 s( 0.62%)p99.99( 99.38%) 0.0000 0.0090 0.0785 0.0059 -0.2975 -0.0180 0.5821 0.0185 -0.7522 77. (0.00029) RY*( 4) C 12 s( 96.09%)p 0.04( 3.91%) 0.0000 -0.0061 0.9802 0.0013 0.0528 0.0074 0.1019 0.0111 0.1603 78. (0.00139) RY*( 1) H 13 s(100.00%) -0.0011 1.0000 79. (0.00161) RY*( 1) H 14 s(100.00%) -0.0017 1.0000 80. (0.00150) RY*( 1) O 15 s( 51.15%)p 0.95( 48.85%) 0.0000 0.0142 0.7151 -0.0052 -0.5900 0.0000 0.0000 -0.0065 -0.3746 81. (0.00054) RY*( 2) O 15 s( 10.73%)p 8.32( 89.27%) 0.0000 -0.0037 0.3275 -0.0065 0.7564 0.0000 0.0001 0.0045 -0.5661 82. (0.00045) RY*( 3) O 15 s( 38.17%)p 1.62( 61.83%) 0.0000 -0.0183 0.6176 0.0037 0.2819 0.0000 0.0001 0.0017 0.7340 83. (0.00018) RY*( 4) O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0017 1.0000 0.0000 0.0000 84. (0.02153) RY*( 1) C 16 s( 12.23%)p 7.18( 87.77%) 0.0000 -0.0826 0.3398 -0.0274 0.3829 -0.0590 0.8077 -0.0194 0.2724 85. (0.00997) RY*( 2) C 16 s( 0.38%)p99.99( 99.62%) 0.0000 -0.0062 0.0614 -0.0321 0.5968 0.0242 -0.5152 -0.0301 0.6100 86. (0.00166) RY*( 3) C 16 s( 74.67%)p 0.34( 25.33%) 0.0000 0.0220 0.8638 -0.0289 -0.4283 -0.0235 -0.2122 0.0083 0.1529 87. (0.00103) RY*( 4) C 16 s( 13.18%)p 6.59( 86.82%) 0.0000 0.0058 0.3630 0.0322 0.5562 -0.0131 -0.1719 -0.0400 -0.7256 88. (0.02153) RY*( 1) C 17 s( 12.23%)p 7.18( 87.77%) 0.0000 -0.0825 0.3398 -0.0274 0.3827 0.0590 -0.8078 -0.0194 0.2724 89. (0.00997) RY*( 2) C 17 s( 0.38%)p99.99( 99.62%) 0.0000 -0.0063 0.0616 -0.0321 0.5969 -0.0242 0.5151 -0.0301 0.6100 90. (0.00166) RY*( 3) C 17 s( 74.62%)p 0.34( 25.38%) 0.0000 0.0220 0.8635 -0.0290 -0.4288 0.0235 0.2120 0.0083 0.1534 91. (0.00103) RY*( 4) C 17 s( 13.22%)p 6.56( 86.78%) 0.0000 0.0058 0.3636 0.0322 0.5559 0.0131 0.1719 -0.0400 -0.7255 92. (0.00374) RY*( 1) C 18 s( 4.71%)p20.21( 95.29%) 0.0000 0.0250 0.2157 -0.0022 0.4975 -0.0173 -0.2436 0.0104 0.8035 93. (0.00247) RY*( 2) C 18 s( 15.72%)p 5.36( 84.28%) 0.0000 0.0065 0.3964 -0.0059 -0.7658 0.0392 -0.4468 0.0332 0.2326 94. (0.00183) RY*( 3) C 18 s( 0.60%)p99.99( 99.40%) 0.0000 0.0195 0.0751 -0.0350 -0.3206 -0.0275 0.8385 -0.0070 0.4314 95. (0.00047) RY*( 4) C 18 s( 79.04%)p 0.27( 20.96%) 0.0000 -0.0141 0.8890 -0.0048 0.2487 0.0091 0.1881 -0.0083 -0.3349 96. (0.00101) RY*( 1) O 19 s( 0.50%)p99.99( 99.50%) 0.0000 0.0015 0.0708 0.0020 -0.6866 0.0006 0.3565 0.0016 -0.6297 97. (0.00036) RY*( 2) O 19 s( 4.40%)p21.74( 95.60%) 0.0000 0.0013 0.2097 0.0003 -0.6710 0.0013 -0.0875 -0.0002 0.7057 98. (0.00030) RY*( 3) O 19 s( 76.49%)p 0.31( 23.51%) 0.0000 0.0024 0.8746 -0.0001 0.0850 0.0041 -0.4179 0.0005 -0.2309 99. (0.00013) RY*( 4) O 19 s( 18.62%)p 4.37( 81.38%) 0.0000 -0.0087 0.4314 0.0005 0.2666 0.0042 0.8310 0.0010 0.2283 100. (0.00374) RY*( 1) C 20 s( 4.70%)p20.27( 95.30%) 0.0000 0.0249 0.2154 -0.0022 0.4982 0.0172 0.2441 0.0103 0.8030 101. (0.00247) RY*( 2) C 20 s( 15.76%)p 5.35( 84.24%) 0.0000 0.0065 0.3969 -0.0059 -0.7653 -0.0391 0.4472 0.0332 0.2326 102. (0.00183) RY*( 3) C 20 s( 0.62%)p99.99( 99.38%) 0.0000 0.0195 0.0760 -0.0350 -0.3203 0.0275 -0.8382 -0.0069 0.4320 103. (0.00047) RY*( 4) C 20 s( 79.00%)p 0.27( 21.00%) 0.0000 -0.0142 0.8887 -0.0048 0.2493 -0.0091 -0.1878 -0.0083 -0.3353 104. (0.00101) RY*( 1) O 21 s( 0.50%)p99.99( 99.50%) 0.0000 0.0015 0.0709 0.0020 -0.6868 -0.0006 -0.3564 0.0016 -0.6295 105. (0.00036) RY*( 2) O 21 s( 4.44%)p21.52( 95.56%) 0.0000 0.0013 0.2107 0.0003 -0.6708 -0.0013 0.0880 -0.0002 0.7056 106. (0.00030) RY*( 3) O 21 s( 76.44%)p 0.31( 23.56%) 0.0000 0.0024 0.8743 -0.0001 0.0858 -0.0041 0.4178 0.0005 -0.2317 107. (0.00013) RY*( 4) O 21 s( 18.62%)p 4.37( 81.38%) 0.0000 -0.0087 0.4314 0.0005 0.2666 -0.0042 -0.8310 0.0010 0.2282 108. (0.00090) RY*( 1) H 22 s(100.00%) -0.0021 1.0000 109. (0.00090) RY*( 1) H 23 s(100.00%) -0.0021 1.0000 110. (0.01659) BD*( 1) C 1 - C 4 ( 49.91%) 0.7065* C 1 s( 35.40%)p 1.83( 64.60%) 0.0002 0.5947 0.0162 -0.5773 -0.0406 0.3733 -0.0113 -0.4132 -0.0301 ( 50.09%) -0.7078* C 4 s( 35.25%)p 1.84( 64.75%) 0.0001 0.5936 0.0091 0.4843 0.0061 -0.4118 -0.0428 0.4914 0.0022 111. (0.23014) BD*( 2) C 1 - C 4 ( 54.26%) 0.7366* C 1 s( 2.16%)p45.38( 97.84%) 0.0015 0.1465 -0.0099 0.7442 -0.0337 0.2527 -0.0096 -0.5992 0.0230 ( 45.74%) -0.6763* C 4 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0088 -0.0006 0.7643 -0.0266 0.1353 -0.0054 -0.6295 0.0196 112. (0.00978) BD*( 1) C 1 - H 5 ( 36.95%) 0.6079* C 1 s( 30.66%)p 2.26( 69.34%) -0.0001 0.5537 -0.0089 0.1002 -0.0020 -0.8221 0.0050 -0.0865 0.0048 ( 63.05%) -0.7940* H 5 s(100.00%) 1.0000 0.0016 113. (0.01470) BD*( 1) C 1 - C 9 ( 49.26%) 0.7019* C 1 s( 31.70%)p 2.15( 68.30%) -0.0002 -0.5630 0.0020 -0.3172 -0.0024 -0.3464 0.0283 -0.6790 -0.0234 ( 50.74%) -0.7123* C 9 s( 25.27%)p 2.96( 74.73%) -0.0004 -0.5026 -0.0082 0.2139 0.0000 0.3050 0.0226 0.7797 0.0038 114. (0.01659) BD*( 1) C 2 - C 3 ( 49.91%) 0.7065* C 2 s( 35.39%)p 1.83( 64.61%) 0.0002 0.5947 0.0162 -0.5772 -0.0406 -0.3735 0.0113 -0.4132 -0.0301 ( 50.09%) -0.7077* C 3 s( 35.25%)p 1.84( 64.75%) 0.0001 0.5937 0.0091 0.4842 0.0060 0.4120 0.0428 0.4914 0.0022 115. (0.23012) BD*( 2) C 2 - C 3 ( 54.26%) 0.7366* C 2 s( 2.16%)p45.26( 97.84%) 0.0015 0.1467 -0.0099 0.7443 -0.0337 -0.2521 0.0096 -0.5992 0.0230 ( 45.74%) -0.6763* C 3 s( 0.01%)p 1.00( 99.99%) -0.0008 -0.0089 -0.0006 0.7643 -0.0266 -0.1349 0.0054 -0.6296 0.0196 116. (0.00978) BD*( 1) C 2 - H 6 ( 36.95%) 0.6079* C 2 s( 30.66%)p 2.26( 69.34%) 0.0001 -0.5536 0.0089 -0.0997 0.0019 -0.8222 0.0050 0.0862 -0.0048 ( 63.05%) -0.7940* H 6 s(100.00%) -1.0000 -0.0016 117. (0.01469) BD*( 1) C 2 - C 12 ( 49.26%) 0.7019* C 2 s( 31.70%)p 2.15( 68.30%) -0.0002 -0.5630 0.0020 -0.3173 -0.0024 0.3464 -0.0283 -0.6789 -0.0234 ( 50.74%) -0.7123* C 12 s( 25.27%)p 2.96( 74.73%) -0.0004 -0.5026 -0.0082 0.2140 0.0000 -0.3049 -0.0226 0.7798 0.0038 118. (0.01865) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 34.15%)p 1.93( 65.85%) 0.0000 0.5844 0.0070 -0.0882 -0.0280 -0.8033 -0.0254 0.0569 -0.0273 ( 50.00%) -0.7071* C 4 s( 34.16%)p 1.93( 65.84%) 0.0000 0.5844 0.0070 -0.0886 -0.0280 0.8032 0.0254 0.0571 -0.0273 119. (0.01131) BD*( 1) C 3 - H 7 ( 37.75%) 0.6144* C 3 s( 30.59%)p 2.27( 69.41%) 0.0003 -0.5529 0.0132 0.4150 -0.0003 -0.4051 0.0069 0.5980 -0.0139 ( 62.25%) -0.7890* H 7 s(100.00%) -1.0000 -0.0008 120. (0.01131) BD*( 1) C 4 - H 8 ( 37.75%) 0.6144* C 4 s( 30.59%)p 2.27( 69.41%) 0.0003 -0.5529 0.0132 0.4148 -0.0002 0.4052 -0.0069 0.5980 -0.0139 ( 62.25%) -0.7890* H 8 s(100.00%) -1.0000 -0.0008 121. (0.01093) BD*( 1) C 9 - H 10 ( 36.95%) 0.6079* C 9 s( 25.57%)p 2.91( 74.43%) -0.0001 -0.5057 0.0047 -0.7759 0.0129 0.2984 0.0008 -0.2298 -0.0159 ( 63.05%) -0.7941* H 10 s(100.00%) -1.0000 -0.0017 122. (0.01038) BD*( 1) C 9 - H 11 ( 37.03%) 0.6085* C 9 s( 24.02%)p 3.16( 75.98%) -0.0001 0.4900 -0.0067 -0.5929 0.0169 -0.2638 -0.0029 0.5817 0.0041 ( 62.97%) -0.7936* H 11 s(100.00%) 1.0000 0.0011 123. (0.01369) BD*( 1) C 9 - C 12 ( 50.00%) 0.7071* C 9 s( 25.10%)p 2.98( 74.90%) -0.0002 -0.5010 -0.0062 -0.0113 -0.0074 -0.8649 -0.0030 0.0186 -0.0217 ( 50.00%) -0.7071* C 12 s( 25.10%)p 2.98( 74.90%) -0.0002 -0.5010 -0.0062 -0.0118 -0.0074 0.8648 0.0030 0.0186 -0.0217 124. (0.01038) BD*( 1) C 12 - H 13 ( 37.03%) 0.6085* C 12 s( 24.02%)p 3.16( 75.98%) -0.0001 0.4901 -0.0067 -0.5931 0.0169 0.2635 0.0029 0.5816 0.0041 ( 62.97%) -0.7936* H 13 s(100.00%) 1.0000 0.0011 125. (0.01093) BD*( 1) C 12 - H 14 ( 36.95%) 0.6079* C 12 s( 25.57%)p 2.91( 74.43%) -0.0001 -0.5057 0.0047 -0.7757 0.0129 -0.2988 -0.0008 -0.2298 -0.0159 ( 63.05%) -0.7940* H 14 s(100.00%) -1.0000 -0.0017 126. (0.10733) BD*( 1) O 15 - C 16 ( 29.91%) 0.5469* O 15 s( 31.13%)p 2.21( 68.87%) 0.0002 -0.5580 0.0004 0.2874 -0.0114 -0.7071 0.0012 0.3253 -0.0121 ( 70.09%) -0.8372* C 16 s( 25.23%)p 2.96( 74.77%) 0.0002 -0.5022 0.0088 -0.3841 -0.0384 0.6539 -0.0002 -0.4121 -0.0351 127. (0.10729) BD*( 1) O 15 - C 17 ( 29.91%) 0.5469* O 15 s( 31.14%)p 2.21( 68.86%) 0.0002 -0.5580 0.0004 0.2873 -0.0114 0.7071 -0.0012 0.3252 -0.0121 ( 70.09%) -0.8372* C 17 s( 25.23%)p 2.96( 74.77%) 0.0002 -0.5022 0.0088 -0.3841 -0.0384 -0.6540 0.0002 -0.4120 -0.0351 128. (0.05705) BD*( 1) C 16 - C 18 ( 51.58%) 0.7182* C 16 s( 40.31%)p 1.48( 59.69%) 0.0003 0.6345 -0.0241 -0.5643 0.0003 -0.1603 0.0352 -0.5014 -0.0097 ( 48.42%) -0.6958* C 18 s( 28.34%)p 2.53( 71.66%) 0.0000 0.5324 -0.0028 0.5591 0.0137 0.3267 0.0375 0.5436 -0.0114 129. (0.01349) BD*( 1) C 16 - O 19 ( 66.69%) 0.8166* C 16 s( 33.96%)p 1.95( 66.04%) -0.0002 0.5809 0.0465 0.2550 0.0394 0.7350 0.0801 0.2159 0.0253 ( 33.31%) -0.5772* O 19 s( 45.11%)p 1.22( 54.89%) 0.0000 0.6716 0.0049 -0.2469 0.0024 -0.6816 0.0070 -0.1525 0.0017 130. (0.17097) BD*( 2) C 16 - O 19 ( 67.52%) 0.8217* C 16 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6822 -0.0371 -0.0408 0.0064 -0.7275 0.0432 ( 32.48%) -0.5699* O 19 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6705 0.0005 -0.0628 0.0004 -0.7391 -0.0001 131. (0.05705) BD*( 1) C 17 - C 20 ( 51.58%) 0.7182* C 17 s( 40.31%)p 1.48( 59.69%) 0.0003 0.6344 -0.0241 -0.5643 0.0003 0.1603 -0.0352 -0.5014 -0.0097 ( 48.42%) -0.6958* C 20 s( 28.34%)p 2.53( 71.66%) 0.0000 0.5323 -0.0028 0.5592 0.0137 -0.3265 -0.0375 0.5437 -0.0113 132. (0.01350) BD*( 1) C 17 - O 21 ( 66.69%) 0.8166* C 17 s( 33.95%)p 1.95( 66.05%) -0.0002 0.5808 0.0465 0.2550 0.0394 -0.7350 -0.0801 0.2160 0.0253 ( 33.31%) -0.5772* O 21 s( 45.11%)p 1.22( 54.89%) 0.0000 0.6716 0.0049 -0.2468 0.0024 0.6817 -0.0070 -0.1525 0.0017 133. (0.17096) BD*( 2) C 17 - O 21 ( 67.52%) 0.8217* C 17 s( 0.05%)p99.99( 99.95%) -0.0001 0.0220 0.0037 0.6822 -0.0371 0.0407 -0.0064 -0.7275 0.0432 ( 32.48%) -0.5699* O 21 s( 0.02%)p99.99( 99.98%) 0.0000 0.0149 0.0008 0.6705 0.0005 0.0626 -0.0004 -0.7391 -0.0001 134. (0.01515) BD*( 1) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0618 -0.0205 -0.8011 -0.0332 -0.0325 -0.0369 ( 50.00%) -0.7071* C 20 s( 35.06%)p 1.85( 64.94%) 0.0000 0.5919 0.0158 -0.0618 -0.0205 0.8010 0.0332 -0.0328 -0.0369 135. (0.35806) BD*( 2) C 18 - C 20 ( 50.00%) 0.7071* C 18 s( 1.31%)p75.46( 98.69%) 0.0004 0.1135 -0.0139 -0.7731 0.0262 0.1189 -0.0022 0.6114 -0.0242 ( 50.00%) -0.7071* C 20 s( 1.31%)p75.11( 98.69%) 0.0004 0.1138 -0.0139 -0.7732 0.0262 -0.1190 0.0022 0.6113 -0.0242 136. (0.01311) BD*( 1) C 18 - H 22 ( 35.82%) 0.5985* C 18 s( 35.22%)p 1.84( 64.78%) 0.0002 -0.5934 0.0053 0.2909 -0.0071 -0.4845 0.0080 0.5729 0.0069 ( 64.18%) -0.8011* H 22 s(100.00%) -1.0000 -0.0021 137. (0.01313) BD*( 1) C 20 - H 23 ( 35.82%) 0.5985* C 20 s( 35.22%)p 1.84( 64.78%) 0.0002 -0.5934 0.0053 0.2906 -0.0071 0.4847 -0.0081 0.5730 0.0069 ( 64.18%) -0.8011* H 23 s(100.00%) -1.0000 -0.0021 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 4 123.8 144.3 121.8 149.6 4.9 53.6 317.2 6.5 2. BD ( 2) C 1 - C 4 123.8 144.3 127.5 18.9 92.5 50.8 190.0 95.7 4. BD ( 1) C 1 - C 9 28.5 53.5 32.7 44.9 6.1 153.5 236.9 2.5 5. BD ( 1) C 2 - C 3 123.8 215.7 121.8 210.4 4.9 53.6 42.9 6.5 6. BD ( 2) C 2 - C 3 123.8 215.7 127.5 341.2 92.6 50.8 170.0 95.7 8. BD ( 1) C 2 - C 12 28.5 306.5 32.7 315.1 6.1 153.5 123.2 2.5 9. BD ( 1) C 3 - C 4 90.0 270.0 88.0 262.0 8.2 88.0 98.0 8.2 12. BD ( 1) C 9 - H 10 73.0 337.3 73.3 338.6 1.3 -- -- -- 14. BD ( 1) C 9 - C 12 90.0 90.0 89.8 88.8 1.3 89.8 271.3 1.3 16. BD ( 1) C 12 - H 14 73.0 22.7 73.3 21.4 1.3 -- -- -- 17. BD ( 1) O 15 - C 16 115.4 114.8 112.5 111.4 4.3 60.1 302.9 8.4 18. BD ( 1) O 15 - C 17 115.4 245.2 112.4 248.7 4.3 60.1 57.1 8.4 19. BD ( 1) C 16 - C 18 129.3 203.5 131.5 192.5 8.7 51.9 32.4 7.0 20. BD ( 1) C 16 - O 19 76.5 70.9 74.4 70.1 2.2 101.9 250.1 1.8 21. BD ( 2) C 16 - O 19 76.5 70.9 136.6 356.9 89.1 137.6 354.7 89.1 22. BD ( 1) C 17 - C 20 129.3 156.5 131.5 167.5 8.7 51.9 327.6 7.0 23. BD ( 1) C 17 - O 21 76.5 289.1 74.4 289.9 2.2 101.9 109.9 1.8 24. BD ( 2) C 17 - O 21 76.5 289.1 136.6 3.0 89.1 137.6 5.3 89.1 25. BD ( 1) C 18 - C 20 90.0 270.0 94.7 264.4 7.4 94.8 95.6 7.4 26. BD ( 2) C 18 - C 20 90.0 270.0 52.2 171.1 97.0 52.2 188.9 97.0 27. BD ( 1) C 18 - H 22 138.4 116.1 136.3 120.8 3.8 -- -- -- 28. BD ( 1) C 20 - H 23 138.4 244.0 136.3 239.3 3.9 -- -- -- 42. LP ( 1) O 15 -- -- 43.4 0.0 -- -- -- -- 43. LP ( 2) O 15 -- -- 47.4 180.0 -- -- -- -- 44. LP ( 1) O 19 -- -- 75.0 68.9 -- -- -- -- 45. LP ( 2) O 19 -- -- 129.3 148.5 -- -- -- -- 46. LP ( 1) O 21 -- -- 75.0 291.1 -- -- -- -- 47. LP ( 2) O 21 -- -- 129.3 211.5 -- -- -- -- 111. BD*( 2) C 1 - C 4 123.8 144.3 127.5 18.9 92.5 50.8 190.0 95.7 115. BD*( 2) C 2 - C 3 123.8 215.7 127.5 341.2 92.6 50.8 170.0 95.7 126. BD*( 1) O 15 - C 16 115.4 114.8 112.5 111.4 4.3 60.1 302.9 8.4 127. BD*( 1) O 15 - C 17 115.4 245.2 112.4 248.7 4.3 60.1 57.1 8.4 130. BD*( 2) C 16 - O 19 76.5 70.9 136.6 356.9 89.1 137.6 354.7 89.1 133. BD*( 2) C 17 - O 21 76.5 289.1 136.6 3.0 89.1 137.6 5.3 89.1 135. BD*( 2) C 18 - C 20 90.0 270.0 52.2 171.1 97.0 52.2 188.9 97.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 4 / 56. RY*( 1) C 3 2.21 2.41 0.065 1. BD ( 1) C 1 - C 4 / 57. RY*( 2) C 3 1.61 2.01 0.051 1. BD ( 1) C 1 - C 4 / 68. RY*( 1) C 9 1.77 2.20 0.056 1. BD ( 1) C 1 - C 4 /111. BD*( 2) C 1 - C 4 1.00 1.14 0.032 1. BD ( 1) C 1 - C 4 /112. BD*( 1) C 1 - H 5 2.24 1.71 0.055 1. BD ( 1) C 1 - C 4 /113. BD*( 1) C 1 - C 9 2.12 1.57 0.052 1. BD ( 1) C 1 - C 4 /118. BD*( 1) C 3 - C 4 4.81 1.79 0.083 1. BD ( 1) C 1 - C 4 /119. BD*( 1) C 3 - H 7 2.22 1.71 0.055 1. BD ( 1) C 1 - C 4 /120. BD*( 1) C 4 - H 8 2.35 1.71 0.057 1. BD ( 1) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.14 1.69 0.039 2. BD ( 2) C 1 - C 4 / 58. RY*( 3) C 3 1.52 1.56 0.048 2. BD ( 2) C 1 - C 4 /115. BD*( 2) C 2 - C 3 33.85 0.50 0.119 2. BD ( 2) C 1 - C 4 /121. BD*( 1) C 9 - H 10 1.54 1.06 0.039 2. BD ( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 2.11 1.03 0.045 3. BD ( 1) C 1 - H 5 / 60. RY*( 1) C 4 1.45 2.17 0.050 3. BD ( 1) C 1 - H 5 /110. BD*( 1) C 1 - C 4 2.92 1.57 0.060 3. BD ( 1) C 1 - H 5 /111. BD*( 2) C 1 - C 4 0.80 0.90 0.025 3. BD ( 1) C 1 - H 5 /118. BD*( 1) C 3 - C 4 4.20 1.55 0.072 3. BD ( 1) C 1 - H 5 /123. BD*( 1) C 9 - C 12 2.76 1.29 0.053 4. BD ( 1) C 1 - C 9 / 60. RY*( 1) C 4 1.11 2.27 0.045 4. BD ( 1) C 1 - C 9 / 61. RY*( 2) C 4 2.07 1.87 0.056 4. BD ( 1) C 1 - C 9 / 76. RY*( 3) C 12 0.95 1.88 0.038 4. BD ( 1) C 1 - C 9 /110. BD*( 1) C 1 - C 4 2.80 1.67 0.061 4. BD ( 1) C 1 - C 9 /112. BD*( 1) C 1 - H 5 0.65 1.58 0.029 4. BD ( 1) C 1 - C 9 /120. BD*( 1) C 4 - H 8 3.40 1.58 0.065 4. BD ( 1) C 1 - C 9 /121. BD*( 1) C 9 - H 10 0.87 1.56 0.033 4. BD ( 1) C 1 - C 9 /122. BD*( 1) C 9 - H 11 0.95 1.53 0.034 4. BD ( 1) C 1 - C 9 /123. BD*( 1) C 9 - C 12 0.62 1.39 0.026 4. BD ( 1) C 1 - C 9 /124. BD*( 1) C 12 - H 13 0.54 1.53 0.026 4. BD ( 1) C 1 - C 9 /125. BD*( 1) C 12 - H 14 0.60 1.56 0.027 5. BD ( 1) C 2 - C 3 / 60. RY*( 1) C 4 2.21 2.41 0.065 5. BD ( 1) C 2 - C 3 / 61. RY*( 2) C 4 1.61 2.01 0.051 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 12 1.77 2.20 0.056 5. BD ( 1) C 2 - C 3 /115. BD*( 2) C 2 - C 3 1.00 1.14 0.032 5. BD ( 1) C 2 - C 3 /116. BD*( 1) C 2 - H 6 2.25 1.71 0.055 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 2 - C 12 2.12 1.57 0.052 5. BD ( 1) C 2 - C 3 /118. BD*( 1) C 3 - C 4 4.81 1.79 0.083 5. BD ( 1) C 2 - C 3 /119. BD*( 1) C 3 - H 7 2.35 1.71 0.057 5. BD ( 1) C 2 - C 3 /120. BD*( 1) C 4 - H 8 2.22 1.71 0.055 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.14 1.69 0.039 6. BD ( 2) C 2 - C 3 / 62. RY*( 3) C 4 1.52 1.56 0.047 6. BD ( 2) C 2 - C 3 /111. BD*( 2) C 1 - C 4 33.85 0.50 0.119 6. BD ( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 2.11 1.03 0.045 6. BD ( 2) C 2 - C 3 /125. BD*( 1) C 12 - H 14 1.54 1.06 0.039 7. BD ( 1) C 2 - H 6 / 56. RY*( 1) C 3 1.45 2.17 0.050 7. BD ( 1) C 2 - H 6 /114. BD*( 1) C 2 - C 3 2.92 1.57 0.061 7. BD ( 1) C 2 - H 6 /115. BD*( 2) C 2 - C 3 0.81 0.90 0.025 7. BD ( 1) C 2 - H 6 /118. BD*( 1) C 3 - C 4 4.20 1.55 0.072 7. BD ( 1) C 2 - H 6 /123. BD*( 1) C 9 - C 12 2.77 1.29 0.053 8. BD ( 1) C 2 - C 12 / 56. RY*( 1) C 3 1.11 2.27 0.045 8. BD ( 1) C 2 - C 12 / 57. RY*( 2) C 3 2.07 1.87 0.056 8. BD ( 1) C 2 - C 12 / 70. RY*( 3) C 9 0.95 1.88 0.038 8. BD ( 1) C 2 - C 12 /114. BD*( 1) C 2 - C 3 2.80 1.67 0.061 8. BD ( 1) C 2 - C 12 /116. BD*( 1) C 2 - H 6 0.65 1.58 0.029 8. BD ( 1) C 2 - C 12 /119. BD*( 1) C 3 - H 7 3.41 1.58 0.066 8. BD ( 1) C 2 - C 12 /121. BD*( 1) C 9 - H 10 0.60 1.56 0.027 8. BD ( 1) C 2 - C 12 /122. BD*( 1) C 9 - H 11 0.54 1.53 0.026 8. BD ( 1) C 2 - C 12 /123. BD*( 1) C 9 - C 12 0.62 1.39 0.026 8. BD ( 1) C 2 - C 12 /124. BD*( 1) C 12 - H 13 0.95 1.53 0.034 8. BD ( 1) C 2 - C 12 /125. BD*( 1) C 12 - H 14 0.87 1.56 0.033 9. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 1 2.28 2.37 0.066 9. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 1 0.83 2.03 0.037 9. BD ( 1) C 3 - C 4 / 52. RY*( 1) C 2 2.28 2.37 0.066 9. BD ( 1) C 3 - C 4 / 53. RY*( 2) C 2 0.83 2.03 0.037 9. BD ( 1) C 3 - C 4 /110. BD*( 1) C 1 - C 4 4.52 1.77 0.080 9. BD ( 1) C 3 - C 4 /112. BD*( 1) C 1 - H 5 2.64 1.67 0.059 9. BD ( 1) C 3 - C 4 /114. BD*( 1) C 2 - C 3 4.52 1.77 0.080 9. BD ( 1) C 3 - C 4 /116. BD*( 1) C 2 - H 6 2.64 1.67 0.059 9. BD ( 1) C 3 - C 4 /119. BD*( 1) C 3 - H 7 1.70 1.67 0.048 9. BD ( 1) C 3 - C 4 /120. BD*( 1) C 4 - H 8 1.70 1.67 0.048 10. BD ( 1) C 3 - H 7 / 52. RY*( 1) C 2 1.39 2.16 0.049 10. BD ( 1) C 3 - H 7 / 60. RY*( 1) C 4 1.46 2.16 0.050 10. BD ( 1) C 3 - H 7 /110. BD*( 1) C 1 - C 4 3.36 1.56 0.065 10. BD ( 1) C 3 - H 7 /111. BD*( 2) C 1 - C 4 0.73 0.89 0.024 10. BD ( 1) C 3 - H 7 /114. BD*( 1) C 2 - C 3 2.89 1.56 0.060 10. BD ( 1) C 3 - H 7 /117. BD*( 1) C 2 - C 12 4.67 1.32 0.070 10. BD ( 1) C 3 - H 7 /118. BD*( 1) C 3 - C 4 2.04 1.54 0.050 11. BD ( 1) C 4 - H 8 / 48. RY*( 1) C 1 1.39 2.16 0.049 11. BD ( 1) C 4 - H 8 / 56. RY*( 1) C 3 1.46 2.16 0.050 11. BD ( 1) C 4 - H 8 /110. BD*( 1) C 1 - C 4 2.89 1.56 0.060 11. BD ( 1) C 4 - H 8 /113. BD*( 1) C 1 - C 9 4.68 1.32 0.070 11. BD ( 1) C 4 - H 8 /114. BD*( 1) C 2 - C 3 3.36 1.56 0.065 11. BD ( 1) C 4 - H 8 /115. BD*( 2) C 2 - C 3 0.73 0.89 0.024 11. BD ( 1) C 4 - H 8 /118. BD*( 1) C 3 - C 4 2.04 1.54 0.050 12. BD ( 1) C 9 - H 10 / 74. RY*( 1) C 12 0.89 1.93 0.037 12. BD ( 1) C 9 - H 10 /110. BD*( 1) C 1 - C 4 2.91 1.54 0.060 12. BD ( 1) C 9 - H 10 /113. BD*( 1) C 1 - C 9 0.86 1.30 0.030 12. BD ( 1) C 9 - H 10 /117. BD*( 1) C 2 - C 12 0.96 1.30 0.032 12. BD ( 1) C 9 - H 10 /122. BD*( 1) C 9 - H 11 0.68 1.40 0.028 12. BD ( 1) C 9 - H 10 /123. BD*( 1) C 9 - C 12 0.74 1.26 0.027 12. BD ( 1) C 9 - H 10 /124. BD*( 1) C 12 - H 13 0.65 1.40 0.027 13. BD ( 1) C 9 - H 11 / 74. RY*( 1) C 12 0.70 1.92 0.033 13. BD ( 1) C 9 - H 11 /111. BD*( 2) C 1 - C 4 9.00 0.85 0.082 13. BD ( 1) C 9 - H 11 /113. BD*( 1) C 1 - C 9 0.84 1.29 0.030 13. BD ( 1) C 9 - H 11 /117. BD*( 1) C 2 - C 12 1.01 1.29 0.032 13. BD ( 1) C 9 - H 11 /121. BD*( 1) C 9 - H 10 0.74 1.41 0.029 13. BD ( 1) C 9 - H 11 /123. BD*( 1) C 9 - C 12 0.64 1.24 0.025 13. BD ( 1) C 9 - H 11 /124. BD*( 1) C 12 - H 13 0.53 1.39 0.024 13. BD ( 1) C 9 - H 11 /125. BD*( 1) C 12 - H 14 0.91 1.41 0.032 14. BD ( 1) C 9 - C 12 /112. BD*( 1) C 1 - H 5 2.31 1.53 0.053 14. BD ( 1) C 9 - C 12 /113. BD*( 1) C 1 - C 9 0.70 1.39 0.028 14. BD ( 1) C 9 - C 12 /116. BD*( 1) C 2 - H 6 2.31 1.53 0.053 14. BD ( 1) C 9 - C 12 /117. BD*( 1) C 2 - C 12 0.70 1.39 0.028 14. BD ( 1) C 9 - C 12 /121. BD*( 1) C 9 - H 10 0.83 1.50 0.032 14. BD ( 1) C 9 - C 12 /122. BD*( 1) C 9 - H 11 0.83 1.48 0.031 14. BD ( 1) C 9 - C 12 /124. BD*( 1) C 12 - H 13 0.83 1.48 0.031 14. BD ( 1) C 9 - C 12 /125. BD*( 1) C 12 - H 14 0.83 1.50 0.032 15. BD ( 1) C 12 - H 13 / 68. RY*( 1) C 9 0.70 1.92 0.033 15. BD ( 1) C 12 - H 13 /113. BD*( 1) C 1 - C 9 1.01 1.29 0.032 15. BD ( 1) C 12 - H 13 /115. BD*( 2) C 2 - C 3 9.00 0.85 0.082 15. BD ( 1) C 12 - H 13 /117. BD*( 1) C 2 - C 12 0.84 1.29 0.030 15. BD ( 1) C 12 - H 13 /121. BD*( 1) C 9 - H 10 0.91 1.41 0.032 15. BD ( 1) C 12 - H 13 /122. BD*( 1) C 9 - H 11 0.53 1.39 0.024 15. BD ( 1) C 12 - H 13 /123. BD*( 1) C 9 - C 12 0.64 1.24 0.025 15. BD ( 1) C 12 - H 13 /125. BD*( 1) C 12 - H 14 0.74 1.41 0.029 16. BD ( 1) C 12 - H 14 / 68. RY*( 1) C 9 0.89 1.93 0.037 16. BD ( 1) C 12 - H 14 /113. BD*( 1) C 1 - C 9 0.96 1.30 0.032 16. BD ( 1) C 12 - H 14 /114. BD*( 1) C 2 - C 3 2.91 1.54 0.060 16. BD ( 1) C 12 - H 14 /117. BD*( 1) C 2 - C 12 0.86 1.30 0.030 16. BD ( 1) C 12 - H 14 /122. BD*( 1) C 9 - H 11 0.65 1.40 0.027 16. BD ( 1) C 12 - H 14 /123. BD*( 1) C 9 - C 12 0.74 1.26 0.027 16. BD ( 1) C 12 - H 14 /124. BD*( 1) C 12 - H 13 0.68 1.40 0.028 29. CR ( 1) C 1 / 60. RY*( 1) C 4 0.98 12.48 0.099 29. CR ( 1) C 1 / 61. RY*( 2) C 4 2.49 12.08 0.155 29. CR ( 1) C 1 / 63. RY*( 4) C 4 0.60 12.76 0.078 29. CR ( 1) C 1 / 64. RY*( 1) H 5 1.56 11.94 0.122 29. CR ( 1) C 1 / 70. RY*( 3) C 9 1.94 12.09 0.137 29. CR ( 1) C 1 /110. BD*( 1) C 1 - C 4 1.20 11.88 0.107 29. CR ( 1) C 1 /111. BD*( 2) C 1 - C 4 0.85 11.21 0.093 30. CR ( 1) C 2 / 56. RY*( 1) C 3 0.98 12.48 0.099 30. CR ( 1) C 2 / 57. RY*( 2) C 3 2.49 12.08 0.155 30. CR ( 1) C 2 / 59. RY*( 4) C 3 0.60 12.76 0.078 30. CR ( 1) C 2 / 65. RY*( 1) H 6 1.56 11.94 0.122 30. CR ( 1) C 2 / 76. RY*( 3) C 12 1.94 12.09 0.137 30. CR ( 1) C 2 /114. BD*( 1) C 2 - C 3 1.20 11.88 0.107 30. CR ( 1) C 2 /115. BD*( 2) C 2 - C 3 0.85 11.21 0.093 31. CR ( 1) C 3 / 53. RY*( 2) C 2 3.82 12.11 0.192 31. CR ( 1) C 3 / 54. RY*( 3) C 2 0.83 12.38 0.090 31. CR ( 1) C 3 / 61. RY*( 2) C 4 2.42 12.04 0.152 31. CR ( 1) C 3 / 62. RY*( 3) C 4 0.69 12.23 0.082 31. CR ( 1) C 3 / 66. RY*( 1) H 7 1.60 11.87 0.123 31. CR ( 1) C 3 /114. BD*( 1) C 2 - C 3 1.00 11.85 0.097 32. CR ( 1) C 4 / 49. RY*( 2) C 1 3.82 12.11 0.192 32. CR ( 1) C 4 / 50. RY*( 3) C 1 0.83 12.38 0.090 32. CR ( 1) C 4 / 57. RY*( 2) C 3 2.42 12.04 0.152 32. CR ( 1) C 4 / 58. RY*( 3) C 3 0.69 12.23 0.082 32. CR ( 1) C 4 / 67. RY*( 1) H 8 1.60 11.87 0.123 32. CR ( 1) C 4 /110. BD*( 1) C 1 - C 4 1.00 11.85 0.097 33. CR ( 1) C 9 / 48. RY*( 1) C 1 0.82 12.46 0.090 33. CR ( 1) C 9 / 51. RY*( 4) C 1 0.64 12.94 0.081 33. CR ( 1) C 9 / 72. RY*( 1) H 10 1.46 12.06 0.118 33. CR ( 1) C 9 / 73. RY*( 1) H 11 1.35 11.99 0.114 33. CR ( 1) C 9 / 75. RY*( 2) C 12 0.64 12.22 0.079 33. CR ( 1) C 9 / 76. RY*( 3) C 12 0.57 12.06 0.074 34. CR ( 1) C 12 / 52. RY*( 1) C 2 0.82 12.46 0.090 34. CR ( 1) C 12 / 55. RY*( 4) C 2 0.64 12.94 0.081 34. CR ( 1) C 12 / 69. RY*( 2) C 9 0.64 12.22 0.079 34. CR ( 1) C 12 / 70. RY*( 3) C 9 0.57 12.06 0.074 34. CR ( 1) C 12 / 78. RY*( 1) H 13 1.35 11.99 0.114 34. CR ( 1) C 12 / 79. RY*( 1) H 14 1.46 12.06 0.118 111. BD*( 2) C 1 - C 4 / 50. RY*( 3) C 1 0.76 1.21 0.079 111. BD*( 2) C 1 - C 4 / 62. RY*( 3) C 4 1.27 1.06 0.096 111. BD*( 2) C 1 - C 4 /113. BD*( 1) C 1 - C 9 0.85 0.44 0.049 111. BD*( 2) C 1 - C 4 /122. BD*( 1) C 9 - H 11 0.97 0.53 0.058 111. BD*( 2) C 1 - C 4 /123. BD*( 1) C 9 - C 12 0.51 0.39 0.036 115. BD*( 2) C 2 - C 3 / 54. RY*( 3) C 2 0.76 1.21 0.079 115. BD*( 2) C 2 - C 3 / 58. RY*( 3) C 3 1.27 1.06 0.096 115. BD*( 2) C 2 - C 3 /117. BD*( 1) C 2 - C 12 0.85 0.44 0.049 115. BD*( 2) C 2 - C 3 /123. BD*( 1) C 9 - C 12 0.51 0.39 0.036 115. BD*( 2) C 2 - C 3 /124. BD*( 1) C 12 - H 13 0.97 0.53 0.058 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 / 90. RY*( 3) C 17 0.07 2.70 0.013 1. BD ( 1) C 1 - C 4 / 91. RY*( 4) C 17 0.10 2.08 0.013 1. BD ( 1) C 1 - C 4 /101. RY*( 2) C 20 1.22 2.32 0.048 1. BD ( 1) C 1 - C 4 /102. RY*( 3) C 20 0.17 2.13 0.017 1. BD ( 1) C 1 - C 4 /103. RY*( 4) C 20 0.14 2.82 0.018 1. BD ( 1) C 1 - C 4 /109. RY*( 1) H 23 0.10 1.84 0.012 1. BD ( 1) C 1 - C 4 /135. BD*( 2) C 18 - C 20 1.22 1.10 0.036 2. BD ( 2) C 1 - C 4 /101. RY*( 2) C 20 0.46 1.69 0.027 2. BD ( 2) C 1 - C 4 /102. RY*( 3) C 20 0.40 1.49 0.024 2. BD ( 2) C 1 - C 4 /130. BD*( 2) C 16 - O 19 0.19 0.50 0.009 2. BD ( 2) C 1 - C 4 /133. BD*( 2) C 17 - O 21 0.09 0.50 0.006 2. BD ( 2) C 1 - C 4 /135. BD*( 2) C 18 - C 20 37.93 0.46 0.119 2. BD ( 2) C 1 - C 4 /137. BD*( 1) C 20 - H 23 0.23 1.09 0.015 3. BD ( 1) C 1 - H 5 /102. RY*( 3) C 20 0.55 1.89 0.029 3. BD ( 1) C 1 - H 5 /103. RY*( 4) C 20 0.06 2.58 0.011 3. BD ( 1) C 1 - H 5 /131. BD*( 1) C 17 - C 20 0.06 1.37 0.008 3. BD ( 1) C 1 - H 5 /134. BD*( 1) C 18 - C 20 0.09 1.55 0.011 3. BD ( 1) C 1 - H 5 /135. BD*( 2) C 18 - C 20 1.45 0.86 0.035 4. BD ( 1) C 1 - C 9 / 90. RY*( 3) C 17 0.17 2.56 0.019 4. BD ( 1) C 1 - C 9 / 91. RY*( 4) C 17 0.10 1.94 0.013 4. BD ( 1) C 1 - C 9 /100. RY*( 1) C 20 0.62 2.30 0.034 4. BD ( 1) C 1 - C 9 /101. RY*( 2) C 20 0.37 2.19 0.026 4. BD ( 1) C 1 - C 9 /133. BD*( 2) C 17 - O 21 0.12 1.00 0.010 4. BD ( 1) C 1 - C 9 /135. BD*( 2) C 18 - C 20 2.11 0.96 0.044 5. BD ( 1) C 2 - C 3 / 86. RY*( 3) C 16 0.07 2.70 0.013 5. BD ( 1) C 2 - C 3 / 87. RY*( 4) C 16 0.10 2.08 0.013 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 18 1.22 2.32 0.048 5. BD ( 1) C 2 - C 3 / 94. RY*( 3) C 18 0.17 2.13 0.017 5. BD ( 1) C 2 - C 3 / 95. RY*( 4) C 18 0.14 2.82 0.018 5. BD ( 1) C 2 - C 3 /108. RY*( 1) H 22 0.10 1.84 0.012 5. BD ( 1) C 2 - C 3 /135. BD*( 2) C 18 - C 20 1.22 1.10 0.036 6. BD ( 2) C 2 - C 3 / 93. RY*( 2) C 18 0.46 1.69 0.027 6. BD ( 2) C 2 - C 3 / 94. RY*( 3) C 18 0.39 1.49 0.024 6. BD ( 2) C 2 - C 3 /130. BD*( 2) C 16 - O 19 0.09 0.50 0.006 6. BD ( 2) C 2 - C 3 /133. BD*( 2) C 17 - O 21 0.19 0.50 0.009 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 18 - C 20 37.88 0.46 0.119 6. BD ( 2) C 2 - C 3 /136. BD*( 1) C 18 - H 22 0.23 1.09 0.015 7. BD ( 1) C 2 - H 6 / 94. RY*( 3) C 18 0.55 1.89 0.029 7. BD ( 1) C 2 - H 6 / 95. RY*( 4) C 18 0.06 2.58 0.011 7. BD ( 1) C 2 - H 6 /128. BD*( 1) C 16 - C 18 0.06 1.37 0.008 7. BD ( 1) C 2 - H 6 /134. BD*( 1) C 18 - C 20 0.09 1.55 0.011 7. BD ( 1) C 2 - H 6 /135. BD*( 2) C 18 - C 20 1.45 0.86 0.035 8. BD ( 1) C 2 - C 12 / 86. RY*( 3) C 16 0.17 2.56 0.019 8. BD ( 1) C 2 - C 12 / 87. RY*( 4) C 16 0.10 1.94 0.013 8. BD ( 1) C 2 - C 12 / 92. RY*( 1) C 18 0.62 2.30 0.034 8. BD ( 1) C 2 - C 12 / 93. RY*( 2) C 18 0.37 2.19 0.026 8. BD ( 1) C 2 - C 12 /130. BD*( 2) C 16 - O 19 0.12 1.00 0.010 8. BD ( 1) C 2 - C 12 /135. BD*( 2) C 18 - C 20 2.10 0.96 0.044 9. BD ( 1) C 3 - C 4 / 92. RY*( 1) C 18 0.11 2.40 0.014 9. BD ( 1) C 3 - C 4 / 93. RY*( 2) C 18 0.07 2.28 0.012 9. BD ( 1) C 3 - C 4 /100. RY*( 1) C 20 0.11 2.40 0.014 9. BD ( 1) C 3 - C 4 /101. RY*( 2) C 20 0.07 2.28 0.012 12. BD ( 1) C 9 - H 10 / 90. RY*( 3) C 17 0.25 2.42 0.022 12. BD ( 1) C 9 - H 10 /127. BD*( 1) O 15 - C 17 0.17 1.20 0.013 12. BD ( 1) C 9 - H 10 /132. BD*( 1) C 17 - O 21 0.05 1.54 0.008 12. BD ( 1) C 9 - H 10 /133. BD*( 2) C 17 - O 21 1.09 0.86 0.028 13. BD ( 1) C 9 - H 11 / 90. RY*( 3) C 17 0.12 2.41 0.015 13. BD ( 1) C 9 - H 11 /100. RY*( 1) C 20 0.06 2.15 0.010 13. BD ( 1) C 9 - H 11 /133. BD*( 2) C 17 - O 21 0.12 0.85 0.009 14. BD ( 1) C 9 - C 12 / 86. RY*( 3) C 16 0.06 2.51 0.011 14. BD ( 1) C 9 - C 12 / 90. RY*( 3) C 17 0.06 2.51 0.011 15. BD ( 1) C 12 - H 13 / 86. RY*( 3) C 16 0.12 2.41 0.015 15. BD ( 1) C 12 - H 13 / 92. RY*( 1) C 18 0.06 2.15 0.010 15. BD ( 1) C 12 - H 13 /130. BD*( 2) C 16 - O 19 0.12 0.85 0.009 16. BD ( 1) C 12 - H 14 / 86. RY*( 3) C 16 0.25 2.42 0.022 16. BD ( 1) C 12 - H 14 /126. BD*( 1) O 15 - C 16 0.17 1.20 0.013 16. BD ( 1) C 12 - H 14 /129. BD*( 1) C 16 - O 19 0.05 1.54 0.008 16. BD ( 1) C 12 - H 14 /130. BD*( 2) C 16 - O 19 1.08 0.86 0.028 29. CR ( 1) C 1 /101. RY*( 2) C 20 0.17 12.40 0.041 29. CR ( 1) C 1 /102. RY*( 3) C 20 0.12 12.20 0.034 29. CR ( 1) C 1 /135. BD*( 2) C 18 - C 20 0.39 11.17 0.065 30. CR ( 1) C 2 / 93. RY*( 2) C 18 0.17 12.40 0.041 30. CR ( 1) C 2 / 94. RY*( 3) C 18 0.12 12.20 0.034 30. CR ( 1) C 2 /135. BD*( 2) C 18 - C 20 0.39 11.17 0.065 31. CR ( 1) C 3 / 93. RY*( 2) C 18 0.07 12.36 0.026 32. CR ( 1) C 4 /101. RY*( 2) C 20 0.07 12.36 0.026 111. BD*( 2) C 1 - C 4 /131. BD*( 1) C 17 - C 20 0.38 0.47 0.031 111. BD*( 2) C 1 - C 4 /137. BD*( 1) C 20 - H 23 0.10 0.59 0.019 115. BD*( 2) C 2 - C 3 /128. BD*( 1) C 16 - C 18 0.38 0.47 0.031 115. BD*( 2) C 2 - C 3 /136. BD*( 1) C 18 - H 22 0.10 0.59 0.019 from unit 2 to unit 1 19. BD ( 1) C 16 - C 18 / 52. RY*( 1) C 2 0.11 2.37 0.015 19. BD ( 1) C 16 - C 18 / 53. RY*( 2) C 2 0.48 2.03 0.028 19. BD ( 1) C 16 - C 18 / 54. RY*( 3) C 2 0.26 2.31 0.022 19. BD ( 1) C 16 - C 18 / 55. RY*( 4) C 2 0.17 2.85 0.020 19. BD ( 1) C 16 - C 18 / 58. RY*( 3) C 3 0.26 2.15 0.021 19. BD ( 1) C 16 - C 18 / 75. RY*( 2) C 12 0.40 2.13 0.026 19. BD ( 1) C 16 - C 18 /115. BD*( 2) C 2 - C 3 2.00 1.10 0.044 19. BD ( 1) C 16 - C 18 /124. BD*( 1) C 12 - H 13 0.07 1.63 0.010 19. BD ( 1) C 16 - C 18 /125. BD*( 1) C 12 - H 14 0.08 1.65 0.011 21. BD ( 2) C 16 - O 19 / 75. RY*( 2) C 12 0.10 1.75 0.012 21. BD ( 2) C 16 - O 19 /114. BD*( 1) C 2 - C 3 0.09 1.38 0.010 21. BD ( 2) C 16 - O 19 /115. BD*( 2) C 2 - C 3 0.07 0.71 0.007 21. BD ( 2) C 16 - O 19 /124. BD*( 1) C 12 - H 13 0.06 1.24 0.008 21. BD ( 2) C 16 - O 19 /125. BD*( 1) C 12 - H 14 0.76 1.26 0.028 22. BD ( 1) C 17 - C 20 / 48. RY*( 1) C 1 0.11 2.37 0.015 22. BD ( 1) C 17 - C 20 / 49. RY*( 2) C 1 0.48 2.03 0.028 22. BD ( 1) C 17 - C 20 / 50. RY*( 3) C 1 0.26 2.31 0.022 22. BD ( 1) C 17 - C 20 / 51. RY*( 4) C 1 0.17 2.85 0.020 22. BD ( 1) C 17 - C 20 / 62. RY*( 3) C 4 0.26 2.15 0.021 22. BD ( 1) C 17 - C 20 / 69. RY*( 2) C 9 0.40 2.14 0.026 22. BD ( 1) C 17 - C 20 /111. BD*( 2) C 1 - C 4 2.00 1.10 0.044 22. BD ( 1) C 17 - C 20 /121. BD*( 1) C 9 - H 10 0.08 1.65 0.011 22. BD ( 1) C 17 - C 20 /122. BD*( 1) C 9 - H 11 0.07 1.63 0.010 24. BD ( 2) C 17 - O 21 / 69. RY*( 2) C 9 0.10 1.75 0.012 24. BD ( 2) C 17 - O 21 /110. BD*( 1) C 1 - C 4 0.09 1.38 0.010 24. BD ( 2) C 17 - O 21 /111. BD*( 2) C 1 - C 4 0.07 0.71 0.007 24. BD ( 2) C 17 - O 21 /121. BD*( 1) C 9 - H 10 0.76 1.26 0.028 24. BD ( 2) C 17 - O 21 /122. BD*( 1) C 9 - H 11 0.06 1.24 0.008 25. BD ( 1) C 18 - C 20 / 48. RY*( 1) C 1 0.50 2.44 0.031 25. BD ( 1) C 18 - C 20 / 52. RY*( 1) C 2 0.50 2.44 0.031 25. BD ( 1) C 18 - C 20 / 58. RY*( 3) C 3 0.06 2.22 0.011 25. BD ( 1) C 18 - C 20 / 62. RY*( 3) C 4 0.06 2.22 0.011 25. BD ( 1) C 18 - C 20 /111. BD*( 2) C 1 - C 4 0.67 1.16 0.026 25. BD ( 1) C 18 - C 20 /115. BD*( 2) C 2 - C 3 0.67 1.16 0.026 26. BD ( 2) C 18 - C 20 / 49. RY*( 2) C 1 0.18 1.47 0.016 26. BD ( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.34 1.74 0.023 26. BD ( 2) C 18 - C 20 / 53. RY*( 2) C 2 0.18 1.47 0.015 26. BD ( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.33 1.74 0.023 26. BD ( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 16.10 0.53 0.083 26. BD ( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.24 0.97 0.015 26. BD ( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 16.09 0.53 0.083 26. BD ( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.24 0.97 0.015 26. BD ( 2) C 18 - C 20 /122. BD*( 1) C 9 - H 11 0.20 1.06 0.014 26. BD ( 2) C 18 - C 20 /124. BD*( 1) C 12 - H 13 0.20 1.06 0.014 27. BD ( 1) C 18 - H 22 / 54. RY*( 3) C 2 0.69 2.13 0.035 27. BD ( 1) C 18 - H 22 / 55. RY*( 4) C 2 0.05 2.68 0.010 27. BD ( 1) C 18 - H 22 / 58. RY*( 3) C 3 0.19 1.98 0.017 27. BD ( 1) C 18 - H 22 / 74. RY*( 1) C 12 0.05 1.99 0.009 27. BD ( 1) C 18 - H 22 / 75. RY*( 2) C 12 0.09 1.96 0.012 27. BD ( 1) C 18 - H 22 /115. BD*( 2) C 2 - C 3 2.07 0.92 0.041 28. BD ( 1) C 20 - H 23 / 50. RY*( 3) C 1 0.69 2.13 0.034 28. BD ( 1) C 20 - H 23 / 51. RY*( 4) C 1 0.05 2.68 0.010 28. BD ( 1) C 20 - H 23 / 62. RY*( 3) C 4 0.19 1.98 0.017 28. BD ( 1) C 20 - H 23 / 68. RY*( 1) C 9 0.05 1.99 0.009 28. BD ( 1) C 20 - H 23 / 69. RY*( 2) C 9 0.09 1.96 0.012 28. BD ( 1) C 20 - H 23 /111. BD*( 2) C 1 - C 4 2.07 0.92 0.041 36. CR ( 1) C 16 / 75. RY*( 2) C 12 0.07 12.42 0.026 36. CR ( 1) C 16 / 79. RY*( 1) H 14 0.07 12.26 0.026 37. CR ( 1) C 17 / 69. RY*( 2) C 9 0.07 12.42 0.026 37. CR ( 1) C 17 / 72. RY*( 1) H 10 0.07 12.26 0.026 38. CR ( 1) C 18 / 54. RY*( 3) C 2 0.19 12.42 0.044 38. CR ( 1) C 18 /115. BD*( 2) C 2 - C 3 0.40 11.21 0.064 40. CR ( 1) C 20 / 50. RY*( 3) C 1 0.19 12.42 0.044 40. CR ( 1) C 20 /111. BD*( 2) C 1 - C 4 0.40 11.21 0.064 43. LP ( 2) O 15 / 69. RY*( 2) C 9 0.06 1.69 0.010 43. LP ( 2) O 15 / 72. RY*( 1) H 10 0.05 1.53 0.008 43. LP ( 2) O 15 / 75. RY*( 2) C 12 0.06 1.69 0.010 43. LP ( 2) O 15 / 79. RY*( 1) H 14 0.05 1.53 0.008 43. LP ( 2) O 15 /111. BD*( 2) C 1 - C 4 0.12 0.65 0.008 43. LP ( 2) O 15 /115. BD*( 2) C 2 - C 3 0.12 0.65 0.008 43. LP ( 2) O 15 /121. BD*( 1) C 9 - H 10 0.06 1.21 0.008 43. LP ( 2) O 15 /125. BD*( 1) C 12 - H 14 0.06 1.21 0.008 126. BD*( 1) O 15 - C 16 /124. BD*( 1) C 12 - H 13 0.08 0.20 0.015 126. BD*( 1) O 15 - C 16 /125. BD*( 1) C 12 - H 14 0.14 0.23 0.020 127. BD*( 1) O 15 - C 17 /121. BD*( 1) C 9 - H 10 0.14 0.23 0.020 127. BD*( 1) O 15 - C 17 /122. BD*( 1) C 9 - H 11 0.08 0.20 0.015 130. BD*( 2) C 16 - O 19 / 79. RY*( 1) H 14 0.08 0.88 0.025 130. BD*( 2) C 16 - O 19 /124. BD*( 1) C 12 - H 13 0.12 0.54 0.024 130. BD*( 2) C 16 - O 19 /125. BD*( 1) C 12 - H 14 0.06 0.56 0.017 133. BD*( 2) C 17 - O 21 / 72. RY*( 1) H 10 0.08 0.88 0.025 133. BD*( 2) C 17 - O 21 /121. BD*( 1) C 9 - H 10 0.06 0.56 0.017 133. BD*( 2) C 17 - O 21 /122. BD*( 1) C 9 - H 11 0.12 0.54 0.024 135. BD*( 2) C 18 - C 20 / 50. RY*( 3) C 1 0.05 1.25 0.017 135. BD*( 2) C 18 - C 20 / 54. RY*( 3) C 2 0.05 1.25 0.017 135. BD*( 2) C 18 - C 20 /111. BD*( 2) C 1 - C 4 62.81 0.04 0.084 135. BD*( 2) C 18 - C 20 /112. BD*( 1) C 1 - H 5 0.06 0.62 0.012 135. BD*( 2) C 18 - C 20 /113. BD*( 1) C 1 - C 9 0.10 0.48 0.014 135. BD*( 2) C 18 - C 20 /115. BD*( 2) C 2 - C 3 62.77 0.04 0.084 135. BD*( 2) C 18 - C 20 /116. BD*( 1) C 2 - H 6 0.06 0.62 0.012 135. BD*( 2) C 18 - C 20 /117. BD*( 1) C 2 - C 12 0.10 0.48 0.014 within unit 2 17. BD ( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.74 2.26 0.037 17. BD ( 1) O 15 - C 16 / 89. RY*( 2) C 17 3.55 2.26 0.080 17. BD ( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 3.78 2.00 0.078 17. BD ( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.75 1.91 0.052 18. BD ( 1) O 15 - C 17 / 85. RY*( 2) C 16 3.55 2.26 0.080 18. BD ( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.74 2.26 0.037 18. BD ( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 3.77 2.00 0.078 18. BD ( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.75 1.91 0.052 19. BD ( 1) C 16 - C 18 / 80. RY*( 1) O 15 0.51 3.78 0.039 19. BD ( 1) C 16 - C 18 / 96. RY*( 1) O 19 1.40 2.97 0.058 19. BD ( 1) C 16 - C 18 /100. RY*( 1) C 20 1.80 2.40 0.059 19. BD ( 1) C 16 - C 18 /126. BD*( 1) O 15 - C 16 1.08 1.43 0.036 19. BD ( 1) C 16 - C 18 /129. BD*( 1) C 16 - O 19 1.81 1.77 0.051 19. BD ( 1) C 16 - C 18 /131. BD*( 1) C 17 - C 20 0.82 1.56 0.032 19. BD ( 1) C 16 - C 18 /134. BD*( 1) C 18 - C 20 2.40 1.74 0.058 19. BD ( 1) C 16 - C 18 /135. BD*( 2) C 18 - C 20 0.65 1.05 0.026 19. BD ( 1) C 16 - C 18 /136. BD*( 1) C 18 - H 22 0.85 1.68 0.034 19. BD ( 1) C 16 - C 18 /137. BD*( 1) C 20 - H 23 4.40 1.68 0.077 20. BD ( 1) C 16 - O 19 / 84. RY*( 1) C 16 2.67 2.53 0.074 20. BD ( 1) C 16 - O 19 /127. BD*( 1) O 15 - C 17 0.97 2.01 0.041 20. BD ( 1) C 16 - O 19 /128. BD*( 1) C 16 - C 18 1.60 2.14 0.053 21. BD ( 2) C 16 - O 19 /135. BD*( 2) C 18 - C 20 4.98 0.67 0.056 22. BD ( 1) C 17 - C 20 / 80. RY*( 1) O 15 0.51 3.78 0.039 22. BD ( 1) C 17 - C 20 / 92. RY*( 1) C 18 1.80 2.40 0.059 22. BD ( 1) C 17 - C 20 /104. RY*( 1) O 21 1.40 2.97 0.058 22. BD ( 1) C 17 - C 20 /127. BD*( 1) O 15 - C 17 1.08 1.43 0.036 22. BD ( 1) C 17 - C 20 /128. BD*( 1) C 16 - C 18 0.82 1.56 0.032 22. BD ( 1) C 17 - C 20 /132. BD*( 1) C 17 - O 21 1.81 1.77 0.051 22. BD ( 1) C 17 - C 20 /134. BD*( 1) C 18 - C 20 2.41 1.74 0.058 22. BD ( 1) C 17 - C 20 /135. BD*( 2) C 18 - C 20 0.65 1.05 0.026 22. BD ( 1) C 17 - C 20 /136. BD*( 1) C 18 - H 22 4.40 1.68 0.077 22. BD ( 1) C 17 - C 20 /137. BD*( 1) C 20 - H 23 0.85 1.68 0.034 23. BD ( 1) C 17 - O 21 / 88. RY*( 1) C 17 2.67 2.53 0.074 23. BD ( 1) C 17 - O 21 /126. BD*( 1) O 15 - C 16 0.97 2.01 0.041 23. BD ( 1) C 17 - O 21 /131. BD*( 1) C 17 - C 20 1.60 2.14 0.053 24. BD ( 2) C 17 - O 21 /135. BD*( 2) C 18 - C 20 4.98 0.67 0.056 25. BD ( 1) C 18 - C 20 / 85. RY*( 2) C 16 1.84 2.09 0.055 25. BD ( 1) C 18 - C 20 / 89. RY*( 2) C 17 1.84 2.09 0.055 25. BD ( 1) C 18 - C 20 /126. BD*( 1) O 15 - C 16 0.81 1.49 0.032 25. BD ( 1) C 18 - C 20 /127. BD*( 1) O 15 - C 17 0.81 1.49 0.032 25. BD ( 1) C 18 - C 20 /128. BD*( 1) C 16 - C 18 1.23 1.63 0.040 25. BD ( 1) C 18 - C 20 /129. BD*( 1) C 16 - O 19 4.00 1.84 0.077 25. BD ( 1) C 18 - C 20 /131. BD*( 1) C 17 - C 20 1.23 1.63 0.040 25. BD ( 1) C 18 - C 20 /132. BD*( 1) C 17 - O 21 4.00 1.84 0.077 25. BD ( 1) C 18 - C 20 /136. BD*( 1) C 18 - H 22 3.25 1.74 0.067 25. BD ( 1) C 18 - C 20 /137. BD*( 1) C 20 - H 23 3.25 1.74 0.067 26. BD ( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 28.40 0.53 0.112 26. BD ( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 28.38 0.53 0.112 27. BD ( 1) C 18 - H 22 / 84. RY*( 1) C 16 1.23 1.78 0.042 27. BD ( 1) C 18 - H 22 /100. RY*( 1) C 20 1.36 2.22 0.049 27. BD ( 1) C 18 - H 22 /126. BD*( 1) O 15 - C 16 2.35 1.25 0.050 27. BD ( 1) C 18 - H 22 /128. BD*( 1) C 16 - C 18 1.04 1.39 0.034 27. BD ( 1) C 18 - H 22 /131. BD*( 1) C 17 - C 20 2.28 1.39 0.051 27. BD ( 1) C 18 - H 22 /134. BD*( 1) C 18 - C 20 4.89 1.57 0.078 28. BD ( 1) C 20 - H 23 / 88. RY*( 1) C 17 1.23 1.78 0.042 28. BD ( 1) C 20 - H 23 / 92. RY*( 1) C 18 1.36 2.22 0.049 28. BD ( 1) C 20 - H 23 /127. BD*( 1) O 15 - C 17 2.36 1.25 0.050 28. BD ( 1) C 20 - H 23 /128. BD*( 1) C 16 - C 18 2.28 1.39 0.051 28. BD ( 1) C 20 - H 23 /131. BD*( 1) C 17 - C 20 1.04 1.39 0.034 28. BD ( 1) C 20 - H 23 /134. BD*( 1) C 18 - C 20 4.89 1.57 0.078 35. CR ( 1) O 15 / 80. RY*( 1) O 15 0.50 23.07 0.096 35. CR ( 1) O 15 / 82. RY*( 3) O 15 0.67 22.77 0.110 35. CR ( 1) O 15 / 85. RY*( 2) C 16 3.36 21.32 0.239 35. CR ( 1) O 15 / 89. RY*( 2) C 17 3.36 21.32 0.239 36. CR ( 1) C 16 / 84. RY*( 1) C 16 1.06 12.24 0.102 36. CR ( 1) C 16 / 92. RY*( 1) C 18 1.17 12.68 0.109 36. CR ( 1) C 16 /126. BD*( 1) O 15 - C 16 1.47 11.71 0.120 36. CR ( 1) C 16 /127. BD*( 1) O 15 - C 17 0.71 11.71 0.083 36. CR ( 1) C 16 /128. BD*( 1) C 16 - C 18 1.19 11.85 0.108 37. CR ( 1) C 17 / 88. RY*( 1) C 17 1.06 12.24 0.102 37. CR ( 1) C 17 /100. RY*( 1) C 20 1.17 12.68 0.109 37. CR ( 1) C 17 /126. BD*( 1) O 15 - C 16 0.71 11.71 0.083 37. CR ( 1) C 17 /127. BD*( 1) O 15 - C 17 1.47 11.71 0.120 37. CR ( 1) C 17 /131. BD*( 1) C 17 - C 20 1.19 11.85 0.108 38. CR ( 1) C 18 / 84. RY*( 1) C 16 0.83 12.07 0.090 38. CR ( 1) C 18 / 85. RY*( 2) C 16 1.52 12.13 0.122 38. CR ( 1) C 18 / 86. RY*( 3) C 16 0.82 12.76 0.092 38. CR ( 1) C 18 /101. RY*( 2) C 20 1.59 12.39 0.125 38. CR ( 1) C 18 /102. RY*( 3) C 20 2.36 12.20 0.152 38. CR ( 1) C 18 /108. RY*( 1) H 22 1.77 11.91 0.130 38. CR ( 1) C 18 /129. BD*( 1) C 16 - O 19 0.70 11.88 0.082 38. CR ( 1) C 18 /134. BD*( 1) C 18 - C 20 1.47 11.86 0.118 38. CR ( 1) C 18 /135. BD*( 2) C 18 - C 20 1.24 11.16 0.116 38. CR ( 1) C 18 /137. BD*( 1) C 20 - H 23 0.68 11.79 0.080 39. CR ( 1) O 19 / 84. RY*( 1) C 16 12.20 21.13 0.456 39. CR ( 1) O 19 / 99. RY*( 4) O 19 0.87 22.34 0.124 39. CR ( 1) O 19 /128. BD*( 1) C 16 - C 18 0.53 20.74 0.095 40. CR ( 1) C 20 / 88. RY*( 1) C 17 0.83 12.07 0.090 40. CR ( 1) C 20 / 89. RY*( 2) C 17 1.52 12.13 0.122 40. CR ( 1) C 20 / 90. RY*( 3) C 17 0.82 12.76 0.092 40. CR ( 1) C 20 / 93. RY*( 2) C 18 1.59 12.39 0.125 40. CR ( 1) C 20 / 94. RY*( 3) C 18 2.37 12.20 0.152 40. CR ( 1) C 20 /109. RY*( 1) H 23 1.77 11.91 0.130 40. CR ( 1) C 20 /132. BD*( 1) C 17 - O 21 0.70 11.88 0.082 40. CR ( 1) C 20 /134. BD*( 1) C 18 - C 20 1.47 11.86 0.118 40. CR ( 1) C 20 /135. BD*( 2) C 18 - C 20 1.24 11.16 0.116 40. CR ( 1) C 20 /136. BD*( 1) C 18 - H 22 0.68 11.79 0.080 41. CR ( 1) O 21 / 88. RY*( 1) C 17 12.20 21.13 0.456 41. CR ( 1) O 21 /107. RY*( 4) O 21 0.87 22.34 0.124 41. CR ( 1) O 21 /131. BD*( 1) C 17 - C 20 0.53 20.74 0.095 42. LP ( 1) O 15 / 85. RY*( 2) C 16 5.69 1.89 0.093 42. LP ( 1) O 15 / 89. RY*( 2) C 17 5.70 1.89 0.093 42. LP ( 1) O 15 /128. BD*( 1) C 16 - C 18 4.01 1.43 0.068 42. LP ( 1) O 15 /129. BD*( 1) C 16 - O 19 2.37 1.63 0.056 42. LP ( 1) O 15 /131. BD*( 1) C 17 - C 20 4.01 1.43 0.068 42. LP ( 1) O 15 /132. BD*( 1) C 17 - O 21 2.37 1.63 0.056 43. LP ( 2) O 15 /130. BD*( 2) C 16 - O 19 51.76 0.65 0.164 43. LP ( 2) O 15 /133. BD*( 2) C 17 - O 21 51.80 0.65 0.164 44. LP ( 1) O 19 / 84. RY*( 1) C 16 30.71 1.97 0.219 44. LP ( 1) O 19 /126. BD*( 1) O 15 - C 16 1.00 1.44 0.035 44. LP ( 1) O 19 /128. BD*( 1) C 16 - C 18 2.81 1.58 0.060 45. LP ( 2) O 19 / 85. RY*( 2) C 16 0.78 1.53 0.032 45. LP ( 2) O 19 /126. BD*( 1) O 15 - C 16 61.55 0.93 0.216 45. LP ( 2) O 19 /128. BD*( 1) C 16 - C 18 25.60 1.07 0.151 46. LP ( 1) O 21 / 88. RY*( 1) C 17 30.71 1.97 0.219 46. LP ( 1) O 21 /127. BD*( 1) O 15 - C 17 1.00 1.44 0.035 46. LP ( 1) O 21 /131. BD*( 1) C 17 - C 20 2.81 1.58 0.060 47. LP ( 2) O 21 / 89. RY*( 2) C 17 0.78 1.53 0.032 47. LP ( 2) O 21 /127. BD*( 1) O 15 - C 17 61.53 0.93 0.216 47. LP ( 2) O 21 /131. BD*( 1) C 17 - C 20 25.59 1.07 0.151 126. BD*( 1) O 15 - C 16 / 83. RY*( 4) O 15 0.51 1.88 0.120 126. BD*( 1) O 15 - C 16 / 85. RY*( 2) C 16 0.81 0.60 0.081 126. BD*( 1) O 15 - C 16 /131. BD*( 1) C 17 - C 20 1.14 0.14 0.039 126. BD*( 1) O 15 - C 16 /132. BD*( 1) C 17 - O 21 0.54 0.35 0.050 126. BD*( 1) O 15 - C 16 /134. BD*( 1) C 18 - C 20 1.64 0.32 0.083 126. BD*( 1) O 15 - C 16 /136. BD*( 1) C 18 - H 22 1.21 0.26 0.064 127. BD*( 1) O 15 - C 17 / 83. RY*( 4) O 15 0.51 1.88 0.120 127. BD*( 1) O 15 - C 17 / 89. RY*( 2) C 17 0.81 0.60 0.081 127. BD*( 1) O 15 - C 17 /128. BD*( 1) C 16 - C 18 1.14 0.14 0.039 127. BD*( 1) O 15 - C 17 /129. BD*( 1) C 16 - O 19 0.54 0.35 0.050 127. BD*( 1) O 15 - C 17 /134. BD*( 1) C 18 - C 20 1.64 0.32 0.083 127. BD*( 1) O 15 - C 17 /137. BD*( 1) C 20 - H 23 1.21 0.26 0.064 130. BD*( 2) C 16 - O 19 / 97. RY*( 2) O 19 0.78 1.84 0.116 133. BD*( 2) C 17 - O 21 /105. RY*( 2) O 21 0.78 1.84 0.116 135. BD*( 2) C 18 - C 20 / 93. RY*( 2) C 18 0.70 1.23 0.062 135. BD*( 2) C 18 - C 20 / 94. RY*( 3) C 18 0.89 1.03 0.064 135. BD*( 2) C 18 - C 20 /101. RY*( 2) C 20 0.70 1.23 0.062 135. BD*( 2) C 18 - C 20 /102. RY*( 3) C 20 0.89 1.03 0.064 135. BD*( 2) C 18 - C 20 /130. BD*( 2) C 16 - O 19 78.74 0.04 0.095 135. BD*( 2) C 18 - C 20 /133. BD*( 2) C 17 - O 21 78.72 0.04 0.095 135. BD*( 2) C 18 - C 20 /136. BD*( 1) C 18 - H 22 0.99 0.63 0.052 135. BD*( 2) C 18 - C 20 /137. BD*( 1) C 20 - H 23 0.99 0.63 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8) 1. BD ( 1) C 1 - C 4 1.98089 -0.97912 118(g),120(g),112(g),119(v) 56(v),113(g),68(v),57(v) 135(r),101(r),121(v),111(g) 102(r),103(r),91(r),109(r) 90(r) 2. BD ( 2) C 1 - C 4 1.67546 -0.34200 135(r),115(v),122(v),121(v) 58(v),101(r),102(r),137(r) 130(r),133(r) 3. BD ( 1) C 1 - H 5 1.98437 -0.74055 118(v),110(g),123(v),135(r) 60(v),111(g),102(r),134(r) 131(r),103(r) 4. BD ( 1) C 1 - C 9 1.98144 -0.84127 120(v),110(g),135(r),61(v) 60(v),76(v),122(g),121(g) 112(g),100(r),123(g),125(v) 124(v),101(r),90(r),133(r) 91(r) 5. BD ( 1) C 2 - C 3 1.98089 -0.97912 118(g),119(g),116(g),120(v) 60(v),117(g),74(v),61(v) 135(r),93(r),125(v),115(g) 94(r),95(r),87(r),108(r) 86(r) 6. BD ( 2) C 2 - C 3 1.67562 -0.34204 135(r),111(v),124(v),125(v) 62(v),93(r),94(r),136(r) 133(r),130(r) 7. BD ( 1) C 2 - H 6 1.98437 -0.74053 118(v),114(g),123(v),135(r) 56(v),115(g),94(r),134(r) 128(r),95(r) 8. BD ( 1) C 2 - C 12 1.98144 -0.84122 119(v),114(g),135(r),57(v) 56(v),70(v),124(g),125(g) 116(g),92(r),123(g),121(v) 122(v),93(r),86(r),130(r) 87(r) 9. BD ( 1) C 3 - C 4 1.97915 -0.93612 110(g),114(g),116(v),112(v) 48(v),52(v),120(g),119(g) 49(v),53(v),100(r),92(r) 93(r),101(r) 10. BD ( 1) C 3 - H 7 1.98088 -0.72881 117(v),110(v),114(g),118(g) 60(v),52(v),111(v) 11. BD ( 1) C 4 - H 8 1.98088 -0.72881 113(v),114(v),110(g),118(g) 56(v),48(v),115(v) 12. BD ( 1) C 9 - H 10 1.98604 -0.70818 110(v),133(r),117(v),74(v) 113(g),123(g),122(g),124(v) 90(r),127(r),132(r) 13. BD ( 1) C 9 - H 11 1.97284 -0.69364 111(v),117(v),125(v),113(g) 121(g),74(v),123(g),124(v) 133(r),90(r),100(r) 14. BD ( 1) C 9 - C 12 1.98466 -0.79072 112(v),116(v),122(g),124(g) 125(g),121(g),113(g),117(g) 86(r),90(r) 15. BD ( 1) C 12 - H 13 1.97284 -0.69367 115(v),113(v),121(v),117(g) 125(g),68(v),123(g),122(v) 130(r),86(r),92(r) 16. BD ( 1) C 12 - H 14 1.98605 -0.70817 114(v),130(r),113(v),68(v) 117(g),123(g),124(g),122(v) 86(r),126(r),129(r) 29. CR ( 1) C 1 1.99856 -11.05028 61(v),70(v),64(v),110(g) 60(v),111(g),63(v),135(r) 101(r),102(r) 30. CR ( 1) C 2 1.99856 -11.05027 57(v),76(v),65(v),114(g) 56(v),115(g),59(v),135(r) 93(r),94(r) 31. CR ( 1) C 3 1.99848 -11.01131 53(v),61(v),66(v),114(g) 54(v),62(v),93(r) 32. CR ( 1) C 4 1.99848 -11.01133 49(v),57(v),67(v),110(g) 50(v),58(v),101(r) 33. CR ( 1) C 9 1.99882 -11.02626 72(v),73(v),48(v),75(v) 51(v),76(v) 34. CR ( 1) C 12 1.99882 -11.02626 79(v),78(v),52(v),55(v) 69(v),70(v) 48. RY*( 1) C 1 0.00434 1.43517 49. RY*( 2) C 1 0.00284 1.09664 50. RY*( 3) C 1 0.00174 1.36786 51. RY*( 4) C 1 0.00049 1.91220 52. RY*( 1) C 2 0.00434 1.43504 53. RY*( 2) C 2 0.00284 1.09650 54. RY*( 3) C 2 0.00174 1.36771 55. RY*( 4) C 2 0.00049 1.91202 56. RY*( 1) C 3 0.00539 1.43266 57. RY*( 2) C 3 0.00300 1.02797 58. RY*( 3) C 3 0.00100 1.21560 59. RY*( 4) C 3 0.00022 1.70601 60. RY*( 1) C 4 0.00539 1.43274 61. RY*( 2) C 4 0.00300 1.02801 62. RY*( 3) C 4 0.00100 1.21576 63. RY*( 4) C 4 0.00022 1.70595 64. RY*( 1) H 5 0.00113 0.88642 65. RY*( 1) H 6 0.00113 0.88638 66. RY*( 1) H 7 0.00064 0.85939 67. RY*( 1) H 8 0.00064 0.85937 68. RY*( 1) C 9 0.00355 1.22226 69. RY*( 2) C 9 0.00220 1.19722 70. RY*( 3) C 9 0.00112 1.03682 71. RY*( 4) C 9 0.00029 2.23204 72. RY*( 1) H 10 0.00161 1.03809 73. RY*( 1) H 11 0.00139 0.96523 74. RY*( 1) C 12 0.00355 1.22219 75. RY*( 2) C 12 0.00220 1.19713 76. RY*( 3) C 12 0.00112 1.03682 77. RY*( 4) C 12 0.00029 2.23200 78. RY*( 1) H 13 0.00139 0.96519 79. RY*( 1) H 14 0.00161 1.03809 110. BD*( 1) C 1 - C 4 0.01659 0.83372 111. BD*( 2) C 1 - C 4 0.23014 0.15805 115(v),135(r),133(r),62(g) 122(v),113(g),50(g),131(r) 137(r) 112. BD*( 1) C 1 - H 5 0.00978 0.73432 113. BD*( 1) C 1 - C 9 0.01470 0.59581 114. BD*( 1) C 2 - C 3 0.01659 0.83375 115. BD*( 2) C 2 - C 3 0.23012 0.15803 111(v),135(r),130(r),58(g) 124(v),117(g),54(g),128(r) 136(r) 116. BD*( 1) C 2 - H 6 0.00978 0.73430 117. BD*( 1) C 2 - C 12 0.01469 0.59578 118. BD*( 1) C 3 - C 4 0.01865 0.80866 119. BD*( 1) C 3 - H 7 0.01131 0.73457 120. BD*( 1) C 4 - H 8 0.01131 0.73457 121. BD*( 1) C 9 - H 10 0.01093 0.71386 122. BD*( 1) C 9 - H 11 0.01038 0.69192 123. BD*( 1) C 9 - C 12 0.01369 0.55103 124. BD*( 1) C 12 - H 13 0.01038 0.69195 125. BD*( 1) C 12 - H 14 0.01093 0.71388 ------------------------------- Total Lewis 43.07955 ( 98.3969%) Valence non-Lewis 0.63997 ( 1.4618%) Rydberg non-Lewis 0.06189 ( 0.1414%) ------------------------------- Total unit 1 43.78142 (100.0000%) Charge unit 1 0.21858 Molecular unit 2 (C4H2O3) 17. BD ( 1) O 15 - C 16 1.98987 -1.17040 132(v),89(v),136(v),85(g) 18. BD ( 1) O 15 - C 17 1.98988 -1.17060 129(v),85(v),137(v),89(g) 19. BD ( 1) C 16 - C 18 1.98247 -0.93782 137(v),134(g),115(r),100(v) 129(g),96(v),126(g),136(g) 131(v),135(g),80(v),53(r) 75(r),54(r),58(r),55(r) 52(r),125(r),124(r) 20. BD ( 1) C 16 - O 19 1.99771 -1.51710 84(g),128(g),127(v) 21. BD ( 2) C 16 - O 19 1.98392 -0.54874 135(v),125(r),75(r),114(r) 115(r),124(r) 22. BD ( 1) C 17 - C 20 1.98247 -0.93782 136(v),134(g),111(r),92(v) 132(g),104(v),127(g),137(g) 128(v),135(g),80(v),49(r) 69(r),50(r),62(r),51(r) 48(r),121(r),122(r) 23. BD ( 1) C 17 - O 21 1.99771 -1.51705 88(g),131(g),126(v) 24. BD ( 2) C 17 - O 21 1.98392 -0.54873 135(v),121(r),69(r),110(r) 111(r),122(r) 25. BD ( 1) C 18 - C 20 1.98028 -1.00085 129(v),132(v),136(g),137(g) 85(v),89(v),131(g),128(g) 126(v),127(v),111(r),115(r) 52(r),48(r),62(r),58(r) 26. BD ( 2) C 18 - C 20 1.74122 -0.37245 130(v),133(v),111(r),115(r) 50(r),54(r),113(r),117(r) 122(r),124(r),49(r),53(r) 27. BD ( 1) C 18 - H 22 1.97821 -0.76410 134(g),126(v),131(v),115(r) 100(v),84(v),128(g),54(r) 58(r),75(r),74(r),55(r) 28. BD ( 1) C 20 - H 23 1.97820 -0.76408 134(g),127(v),128(v),111(r) 92(v),88(v),131(g),50(r) 62(r),69(r),68(r),51(r) 35. CR ( 1) O 15 1.99960 -20.23376 89(v),85(v),82(g),80(g) 36. CR ( 1) C 16 1.99890 -11.22468 126(g),128(g),92(v),84(g) 127(v),79(r),75(r) 37. CR ( 1) C 17 1.99890 -11.22465 127(g),131(g),100(v),88(g) 126(v),72(r),69(r) 38. CR ( 1) C 18 1.99837 -11.04824 102(v),108(v),101(v),85(v) 135(g),134(g),84(v),86(v) 129(v),137(v),115(r),54(r) 39. CR ( 1) O 19 1.99956 -20.11586 84(v),99(g),128(v) 40. CR ( 1) C 20 1.99837 -11.04825 94(v),109(v),93(v),89(v) 135(g),134(g),88(v),90(v) 132(v),136(v),111(r),50(r) 41. CR ( 1) O 21 1.99956 -20.11584 88(v),107(g),131(v) 42. LP ( 1) O 15 1.96699 -0.80029 89(v),85(v),131(v),128(v) 129(v),132(v) 43. LP ( 2) O 15 1.81412 -0.49328 133(v),130(v),111(r),115(r) 69(r),75(r),121(r),125(r) 72(r),79(r) 44. LP ( 1) O 19 1.97599 -0.94881 84(v),128(v),126(v) 45. LP ( 2) O 19 1.85789 -0.44277 126(v),128(v),85(v) 46. LP ( 1) O 21 1.97599 -0.94880 88(v),131(v),127(v) 47. LP ( 2) O 21 1.85793 -0.44277 127(v),131(v),89(v) 80. RY*( 1) O 15 0.00150 2.83902 81. RY*( 2) O 15 0.00054 2.07389 82. RY*( 3) O 15 0.00045 2.54113 83. RY*( 4) O 15 0.00018 2.36615 84. RY*( 1) C 16 0.02153 1.01713 85. RY*( 2) C 16 0.00997 1.08491 86. RY*( 3) C 16 0.00166 1.71635 87. RY*( 4) C 16 0.00103 1.09942 88. RY*( 1) C 17 0.02153 1.01718 89. RY*( 2) C 17 0.00997 1.08486 90. RY*( 3) C 17 0.00166 1.71618 91. RY*( 4) C 17 0.00103 1.09970 92. RY*( 1) C 18 0.00374 1.45984 93. RY*( 2) C 18 0.00247 1.34490 94. RY*( 3) C 18 0.00183 1.14723 95. RY*( 4) C 18 0.00047 1.84201 96. RY*( 1) O 19 0.00101 2.03018 97. RY*( 2) O 19 0.00036 1.99599 98. RY*( 3) O 19 0.00030 3.25145 99. RY*( 4) O 19 0.00013 2.22833 100. RY*( 1) C 20 0.00374 1.45930 101. RY*( 2) C 20 0.00247 1.34556 102. RY*( 3) C 20 0.00183 1.14746 103. RY*( 4) C 20 0.00047 1.84172 104. RY*( 1) O 21 0.00101 2.03019 105. RY*( 2) O 21 0.00036 1.99673 106. RY*( 3) O 21 0.00030 3.25063 107. RY*( 4) O 21 0.00013 2.22832 108. RY*( 1) H 22 0.00090 0.86177 109. RY*( 1) H 23 0.00090 0.86180 126. BD*( 1) O 15 - C 16 0.10733 0.48823 127(g),134(v),136(v),131(v) 85(g),83(g),125(r),124(r) 127. BD*( 1) O 15 - C 17 0.10729 0.48841 126(g),134(v),137(v),128(v) 89(g),83(g),121(r),122(r) 128. BD*( 1) C 16 - C 18 0.05705 0.62656 129. BD*( 1) C 16 - O 19 0.01349 0.83422 130. BD*( 2) C 16 - O 19 0.17097 0.15425 133(r),135(v),115(r),97(g) 124(r),79(r),125(r) 131. BD*( 1) C 17 - C 20 0.05705 0.62656 132. BD*( 1) C 17 - O 21 0.01350 0.83421 133. BD*( 2) C 17 - O 21 0.17096 0.15426 130(r),135(v),111(r),105(g) 122(r),72(r),121(r) 134. BD*( 1) C 18 - C 20 0.01515 0.80714 135. BD*( 2) C 18 - C 20 0.35806 0.11643 130(v),133(v),111(r),115(r) 137(g),136(g),94(g),102(g) 93(g),101(g),113(r),117(r) 112(r),116(r),50(r),54(r) 136. BD*( 1) C 18 - H 22 0.01311 0.74371 137. BD*( 1) C 20 - H 23 0.01313 0.74361 ------------------------------- Total Lewis 49.02804 ( 97.6293%) Valence non-Lewis 1.09708 ( 2.1846%) Rydberg non-Lewis 0.09346 ( 0.1861%) ------------------------------- Total unit 2 50.21858 (100.0000%) Charge unit 2 -0.21858 1|1|UNPC-UNK|SP|RHF|3-21G|C10H10O3|PCUSER|25-Mar-2011|0||# rhf/3-21g g eom=connectivity pop=(nbo,full) gfprint||Title Card Required||0,1|C,0, -1.37206039,-1.36290016,0.10708381|C,0,-1.37258367,1.36278561,0.107131 16|C,0,-2.29797318,0.69863846,-0.65409103|C,0,-2.29760759,-0.69900937, -0.65419377|H,0,-1.24187023,-2.42279083,-0.00737577|H,0,-1.24326245,2. 42285921,-0.00669404|H,0,-2.85278582,1.22485193,-1.40703514|H,0,-2.852 16218,-1.225441,-1.40717443|C,0,-0.94059676,-0.77943403,1.44133899|H,0 ,0.01140641,-1.17765169,1.75661146|H,0,-1.66907098,-1.12408131,2.16751 292|C,0,-0.94103591,0.77941404,1.44141925|H,0,-1.66976407,1.12371983,2 .16747418|H,0,0.01075078,1.17826446,1.75648402|O,0,1.96699599,0.000104 29,0.39253601|C,0,1.43761704,1.1446601,-0.20529796|C,0,1.43771466,-1.1 4442435,-0.20512107|C,0,0.38591399,0.68655376,-1.14269302|O,0,1.816668 34,2.23925556,0.07225072|C,0,0.38591304,-0.68657843,-1.14251186|O,0,1. 81662316,-2.23907724,0.07247415|H,0,0.0758877,1.32041894,-1.93811407|H ,0,0.07676353,-1.32064422,-1.93816315||Version=IA32W-G03RevE.01|State= 1-A|HF=-605.6035739|RMSD=2.124e-005|Thermal=0.|Dipole=-2.1700209,-0.00 00886,-0.8680671|PG=C01 [X(C10H10O3)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 25 14:46:01 2011.