Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_acetonitrile_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-9875.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 9877. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile_UV.chk ---------------------------------------------------------------------- #n B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ac etonitrile) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=2,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile_UV ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75029 -1.70531 2.55319 F -3.57935 -1.1471 1.75043 F -7.06219 -1.20106 -1.39327 O -0.92138 0.29922 -1.30675 N -2.14068 2.08218 0.70759 N 1.56154 -1.01204 0.21684 N -1.82736 2.80693 -0.40114 N -3.4487 3.84116 0.77485 N 8.71604 0.91125 -1.61629 C -1.58937 -0.20178 -0.15941 C -0.88864 -1.55327 0.23412 C -1.45165 0.82778 0.99623 C -3.07552 -0.4703 -0.47943 C -0.81341 -2.52396 -0.95788 C 0.48308 -1.36902 0.84376 C -3.99244 -0.92693 0.46838 C -3.57844 -0.27333 -1.77023 C 2.66828 -0.96738 1.04555 C -5.32722 -1.17988 0.19814 C -4.91151 -0.51225 -2.09621 C -3.10851 2.71764 1.39241 C 2.4137 -1.31218 2.34973 C -5.75924 -0.96188 -1.09912 C 3.97318 -0.57019 0.48707 C -2.64109 3.84767 -0.31719 C 5.14345 -0.59012 1.26565 C 4.06763 -0.15838 -0.85258 C 6.364 -0.21054 0.73076 C 5.28414 0.22312 -1.39932 C 6.44357 0.20038 -0.60991 C 7.69879 0.59289 -1.16604 H -1.51504 -2.00793 1.00322 H -0.39437 1.04898 1.14391 H -1.8637 0.43996 1.92502 H -0.17999 -2.12068 -1.7469 H -1.80786 -2.71181 -1.36641 H -0.39478 -3.47739 -0.62913 H -1.09757 1.25577 -1.36841 H -2.89925 0.06893 -2.53872 H -5.99622 -1.53162 0.97201 H -5.28283 -0.35548 -3.1006 H -3.52239 2.33843 2.31379 H 3.0912 -1.35663 3.18721 H -2.64647 4.62855 -1.06222 H 5.10854 -0.90856 2.29969 H 3.17429 -0.13987 -1.46177 H 7.25628 -0.23233 1.3436 H 5.34074 0.53918 -2.43344 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750294 -1.705314 2.553186 2 9 0 -3.579346 -1.147103 1.750431 3 9 0 -7.062188 -1.201064 -1.393266 4 8 0 -0.921384 0.299222 -1.306746 5 7 0 -2.140680 2.082176 0.707590 6 7 0 1.561540 -1.012039 0.216836 7 7 0 -1.827356 2.806928 -0.401142 8 7 0 -3.448700 3.841161 0.774846 9 7 0 8.716038 0.911252 -1.616285 10 6 0 -1.589367 -0.201780 -0.159409 11 6 0 -0.888642 -1.553266 0.234120 12 6 0 -1.451647 0.827777 0.996227 13 6 0 -3.075519 -0.470302 -0.479429 14 6 0 -0.813405 -2.523964 -0.957879 15 6 0 0.483076 -1.369018 0.843759 16 6 0 -3.992439 -0.926931 0.468380 17 6 0 -3.578441 -0.273328 -1.770229 18 6 0 2.668277 -0.967380 1.045553 19 6 0 -5.327220 -1.179877 0.198136 20 6 0 -4.911511 -0.512253 -2.096209 21 6 0 -3.108506 2.717642 1.392412 22 6 0 2.413699 -1.312180 2.349730 23 6 0 -5.759242 -0.961881 -1.099116 24 6 0 3.973184 -0.570194 0.487070 25 6 0 -2.641091 3.847673 -0.317185 26 6 0 5.143449 -0.590118 1.265645 27 6 0 4.067634 -0.158379 -0.852578 28 6 0 6.364004 -0.210539 0.730758 29 6 0 5.284138 0.223120 -1.399322 30 6 0 6.443570 0.200382 -0.609911 31 6 0 7.698786 0.592892 -1.166035 32 1 0 -1.515041 -2.007929 1.003221 33 1 0 -0.394367 1.048984 1.143906 34 1 0 -1.863697 0.439956 1.925018 35 1 0 -0.179987 -2.120677 -1.746897 36 1 0 -1.807859 -2.711813 -1.366414 37 1 0 -0.394780 -3.477388 -0.629128 38 1 0 -1.097565 1.255769 -1.368414 39 1 0 -2.899245 0.068927 -2.538720 40 1 0 -5.996219 -1.531622 0.972009 41 1 0 -5.282826 -0.355482 -3.100601 42 1 0 -3.522385 2.338433 2.313790 43 1 0 3.091200 -1.356625 3.187214 44 1 0 -2.646472 4.628545 -1.062224 45 1 0 5.108539 -0.908561 2.299692 46 1 0 3.174291 -0.139866 -1.461773 47 1 0 7.256277 -0.232334 1.343602 48 1 0 5.340736 0.539181 -2.433443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438671 0.000000 3 F 8.767190 4.692114 0.000000 4 O 4.659587 4.301505 6.322011 0.000000 5 N 5.109700 3.685854 6.278097 2.953499 0.000000 6 N 2.568517 5.366457 8.774785 3.194623 4.849891 7 N 5.977680 4.830434 6.667217 2.815936 1.361148 8 N 7.180350 5.084448 6.571304 4.823451 2.193050 9 N 9.363973 12.913097 15.920554 9.661796 11.164219 10 C 3.884945 2.915672 5.698486 1.419009 2.504414 11 C 2.843817 3.115133 6.394146 2.409783 3.874043 12 C 3.699894 2.999346 6.426822 2.421618 1.459998 13 C 5.035757 2.384151 4.154833 2.432472 2.966156 14 C 3.929748 4.108664 6.402102 2.846708 5.074640 15 C 1.762567 4.168282 7.871690 3.062712 4.337439 16 C 5.238875 1.364836 3.600588 3.753119 3.541321 17 C 6.283347 3.627469 3.624816 2.757278 3.708793 18 C 2.548757 6.289829 10.034161 4.474735 5.704391 19 C 6.539000 2.337896 2.354384 4.885058 4.588526 20 C 7.422688 4.119992 2.365164 4.147633 4.719095 21 C 5.983333 3.909747 6.224778 4.232932 1.345171 22 C 1.721297 6.025197 10.188955 5.204730 5.912753 23 C 7.501071 3.592516 1.356982 5.003835 5.062061 24 C 3.993038 7.679168 11.212185 5.284927 6.668060 25 C 7.111694 5.486633 6.796602 4.065480 2.101798 26 C 4.711819 8.753994 12.506824 6.647580 7.778889 27 C 4.999698 8.138153 11.191625 5.030504 6.782136 28 C 6.088459 10.039278 13.629206 7.582095 8.808333 29 C 6.316401 9.505777 12.428198 6.206679 7.938708 30 C 6.786034 10.384882 13.600853 7.398506 8.886299 31 C 8.209500 11.778354 14.871324 8.626319 10.126378 32 H 2.761469 2.358114 6.096312 3.318331 4.148226 33 H 3.298860 3.915962 7.480628 2.616407 2.075444 34 H 3.439437 2.343649 6.381870 3.369282 2.062944 35 H 4.419125 4.973408 6.952369 2.568913 5.247170 36 H 4.787531 3.911676 5.467271 3.139384 5.233984 37 H 3.818188 4.608035 7.086599 3.872888 5.978606 38 H 5.249909 4.654055 6.450843 0.974590 2.465934 39 H 6.511111 4.509776 4.500560 2.341523 3.894499 40 H 6.931503 2.568087 2.615355 5.856506 5.290996 41 H 8.377702 5.202021 2.606939 4.761169 5.506140 42 H 5.887698 3.531229 6.229005 4.902231 2.134164 43 H 2.450187 6.826744 11.139851 6.248067 6.733978 44 H 8.045308 6.491486 7.320688 4.666772 3.141984 45 H 4.437722 8.708498 12.722032 7.129173 8.001904 46 H 4.944318 7.546151 10.291566 4.122061 6.155690 47 H 6.779423 10.881775 14.609837 8.612841 9.698674 48 H 7.139775 9.995810 12.567535 6.367195 8.259450 6 7 8 9 10 6 N 0.000000 7 N 5.143056 0.000000 8 N 6.997673 2.254183 0.000000 9 N 7.631921 10.781156 12.739024 0.000000 10 C 3.275102 3.027771 4.547013 10.467220 0.000000 11 C 2.509306 4.505112 5.995509 10.087008 1.572385 12 C 3.615476 2.451701 3.621838 10.498286 1.553850 13 C 4.720231 3.507745 4.505683 11.926523 1.543750 14 C 3.050612 5.454948 7.103656 10.151083 2.575308 15 C 1.297517 4.932180 6.527601 8.890057 2.581436 16 C 5.560324 4.402880 4.808771 13.008848 2.587415 17 C 5.559993 3.798510 4.839758 12.352374 2.560523 18 C 1.383341 6.045580 7.785419 6.869502 4.490613 19 C 6.890830 5.338801 5.391869 14.313561 3.880214 20 C 6.892050 4.837585 5.416178 13.710098 3.858008 21 C 6.091127 2.205936 1.326429 12.334308 3.638538 22 C 2.316354 6.520805 7.962720 7.771255 4.853175 23 C 7.438286 5.490976 5.649739 14.605130 4.341504 24 C 2.466633 6.770535 8.638705 5.395688 5.612097 25 C 6.447022 1.323769 1.358237 11.802314 4.186775 26 C 3.756074 7.931596 9.679987 4.829392 6.892924 27 C 2.855326 6.614208 8.668339 4.830633 5.699476 28 C 4.895935 8.802538 10.616373 3.507006 8.003036 29 C 4.242089 7.631892 9.699468 3.506927 6.997356 30 C 5.097812 8.674439 10.631549 2.585002 8.055604 31 C 6.492605 9.809913 11.772201 1.157100 9.376278 32 H 3.327995 5.025199 6.164661 10.957117 2.149281 33 H 2.988787 2.744266 4.154685 9.520352 2.165887 34 H 4.093705 3.318870 3.924707 11.166635 2.198162 35 H 2.849253 5.367138 7.251702 9.399410 2.861579 36 H 4.092525 5.602556 7.086524 11.132899 2.793719 37 H 3.258955 6.449564 8.053492 10.160790 3.518136 38 H 3.837553 1.968325 4.099470 9.822776 1.956530 39 H 5.353520 3.635221 5.050878 11.682260 2.729502 40 H 7.613145 6.171546 5.949414 15.136625 4.740140 41 H 7.634252 5.406310 5.999577 14.134214 4.723968 42 H 6.439656 3.234728 2.152201 12.932955 4.038063 43 H 3.358831 7.375884 8.695217 7.736645 5.868668 44 H 7.152590 2.103870 2.153687 11.967952 5.026389 45 H 4.114632 8.319015 9.905118 5.626779 7.169983 46 H 2.485836 5.901272 8.044567 5.642666 4.938869 47 H 5.857267 9.736202 11.467928 3.492796 8.972480 48 H 4.869557 7.788098 9.922216 3.492685 7.331206 11 12 13 14 15 11 C 0.000000 12 C 2.562645 0.000000 13 C 2.542517 2.549418 0.000000 14 C 1.539083 3.931927 3.092507 0.000000 15 C 1.512355 2.931264 3.901553 2.502132 0.000000 16 C 3.175016 3.132610 1.395562 3.832882 4.512935 17 C 3.590359 3.659093 1.399248 3.656597 4.952715 18 C 3.695045 4.494307 5.963543 4.307993 2.230950 19 C 4.454401 4.437081 2.456165 4.849481 5.849115 20 C 4.764202 4.830062 2.446754 4.705024 6.203147 21 C 4.950767 2.544353 3.697007 6.185935 5.468205 22 C 3.929298 4.620853 6.232529 4.777332 2.449180 23 C 5.084289 5.113581 2.797862 5.188579 6.550348 24 C 4.966666 5.625154 7.115358 5.368103 3.598083 25 C 5.704836 3.501371 4.342805 6.659481 6.190483 26 C 6.194983 6.751171 8.403040 6.645896 4.743812 27 C 5.262252 5.903647 7.159691 5.425092 4.146355 28 C 7.392594 7.888788 9.520327 7.727783 5.995011 29 C 6.627737 7.174613 8.438655 6.702341 5.533219 30 C 7.586106 8.081321 9.543579 7.759306 6.332745 31 C 8.961604 9.405369 10.848385 9.067277 7.743051 32 H 1.091151 2.836423 2.645305 2.145809 2.103831 33 H 2.800665 1.090221 3.483105 4.166419 2.589735 34 H 2.789767 1.087586 2.842261 4.266032 3.154180 35 H 2.179123 4.223178 3.565714 1.089224 2.777795 36 H 2.179197 4.270557 2.723614 1.091388 3.454902 37 H 2.165951 4.721567 4.031295 1.091944 2.717582 38 H 3.240747 2.429008 2.771627 3.812567 3.779106 39 H 3.789812 3.894515 2.136006 3.684138 4.994892 40 H 5.160648 5.120594 3.429805 5.618787 6.482604 41 H 5.644812 5.732542 3.428692 5.410111 7.059097 42 H 5.138769 2.882015 3.986321 6.456415 5.652424 43 H 4.959695 5.496316 7.228988 5.812952 3.506315 44 H 6.556315 4.484492 5.149949 7.384403 7.028343 45 H 6.375611 6.910132 8.654154 6.949152 4.871003 46 H 4.623979 5.327044 6.335165 4.673281 3.750857 47 H 8.325594 8.779091 10.494097 8.698744 6.886083 48 H 7.092205 7.614617 8.698884 7.030903 6.162640 16 17 18 19 20 16 C 0.000000 17 C 2.368536 0.000000 18 C 6.685799 6.887076 0.000000 19 C 1.385155 2.784694 8.043087 0.000000 20 C 2.755679 1.392991 8.217724 2.425398 0.000000 21 C 3.862394 4.378246 6.860825 4.641082 5.084636 22 C 6.687787 7.345680 1.372798 8.035464 8.606100 23 C 2.362172 2.383357 8.696132 1.384568 1.383838 24 C 7.973629 7.887368 1.473921 9.324844 9.252810 25 C 5.023952 4.469073 7.295970 5.723382 5.227685 26 C 9.176793 9.240576 2.513413 10.541456 10.602375 27 C 8.203681 7.701802 2.493107 9.508456 9.071763 28 C 10.384506 10.252370 3.785539 11.743425 11.628414 29 C 9.532356 8.884219 3.773252 10.822254 10.245862 30 C 10.551959 10.100071 4.284515 11.878954 11.474092 31 C 11.902349 11.326572 5.712407 13.216675 12.692760 32 H 2.755379 3.867620 4.310996 3.983283 4.835237 33 H 4.160132 4.514313 3.668131 5.495029 5.774114 34 H 2.919198 4.135695 4.826266 4.195470 5.134797 35 H 4.568071 3.868169 4.152166 5.582317 5.009627 36 H 3.365214 3.040434 5.375539 4.144942 3.873412 37 H 4.544503 4.658735 4.299653 5.503807 5.598679 38 H 4.064270 2.941826 4.995117 5.126054 4.266353 39 H 3.351038 1.081214 6.702108 3.865871 2.140748 40 H 2.152772 3.866371 8.683160 1.081741 3.410230 41 H 3.837874 2.163693 8.988050 3.400480 1.082245 42 H 3.780091 4.848056 7.131698 4.484632 5.431774 43 H 7.599647 8.380566 2.217451 8.935078 9.626573 44 H 5.917575 5.039662 8.000229 6.520175 5.712034 45 H 9.283418 9.614125 2.744304 10.648719 10.949083 46 H 7.463711 6.761091 2.688403 8.724254 8.119198 47 H 11.304074 11.273364 4.656057 12.671003 12.647755 48 H 9.883229 8.980631 4.638445 11.121405 10.311538 21 22 23 24 25 21 C 0.000000 22 C 6.902947 0.000000 23 C 5.174263 8.877737 0.000000 24 C 7.860015 2.540086 9.868613 0.000000 25 C 2.101944 7.699833 5.784988 7.994561 0.000000 26 C 8.891125 3.024591 11.162391 1.405737 9.099363 27 C 8.050370 3.784380 9.862753 1.404695 7.832119 28 C 9.936824 4.409035 12.283568 2.429970 9.932724 29 C 9.189825 4.965074 11.110832 2.430313 8.781666 30 C 10.079090 5.223713 12.267795 2.810687 9.793849 31 C 11.307421 6.627371 13.547705 4.238589 10.873233 32 H 5.002162 4.210956 4.850493 5.696851 6.107335 33 H 3.195735 3.861909 6.152773 4.704112 3.874947 34 H 2.649731 4.641818 5.126968 6.095677 4.152632 35 H 6.468448 4.915611 5.735025 4.964215 6.612285 36 H 6.227502 5.795710 4.329797 6.437577 6.694924 37 H 7.058989 4.631336 5.943578 5.364400 7.668099 38 H 3.715255 5.722581 5.169306 5.699952 3.194608 39 H 4.744816 7.350631 3.363719 7.536190 4.390989 40 H 5.154791 8.524845 2.161093 10.027388 6.469600 41 H 5.861649 9.479339 2.144909 9.929310 5.691457 42 H 1.078903 6.968885 5.248193 8.245033 3.158562 43 H 7.632648 1.078129 9.841685 2.947397 8.498511 44 H 3.144879 8.516982 6.398716 8.558449 1.079293 45 H 9.027310 2.725358 11.386984 2.165438 9.461848 46 H 7.468953 4.059603 8.978599 2.149744 7.143474 47 H 10.776524 5.062502 13.262837 3.409765 10.833400 48 H 9.527463 5.905407 11.280210 3.410324 8.895742 26 27 28 29 30 26 C 0.000000 27 C 2.414673 0.000000 28 C 1.385619 2.789801 0.000000 29 C 2.789838 1.387210 2.427223 0.000000 30 C 2.415143 2.415092 1.404486 1.402843 0.000000 31 C 3.720528 3.721280 2.454581 2.453911 1.427902 32 H 6.812822 6.166935 8.086050 7.548419 8.415362 33 H 5.776580 5.035189 6.887138 6.276582 7.110090 34 H 7.113081 6.576757 8.339332 7.886051 8.688725 35 H 6.305315 4.763686 7.253359 5.955741 7.109962 36 H 7.729813 6.426933 8.799650 7.675372 8.782896 37 H 6.526751 5.565868 7.629073 6.821808 7.764624 38 H 7.021098 5.380073 7.888700 6.464786 7.652312 39 H 8.921461 7.171621 9.827277 8.263762 9.540743 40 H 11.183240 10.319692 12.432963 11.659708 12.659015 41 H 11.306032 9.618917 12.261687 10.718669 12.000870 42 H 9.207155 8.594670 10.331696 9.788595 10.603752 43 H 2.914050 4.325406 4.249581 5.323616 5.299133 44 H 9.661071 8.248504 10.383650 9.078325 10.121367 45 H 1.082533 3.403390 2.127200 3.872240 3.387898 46 H 3.393983 1.081445 3.871234 2.141755 3.395530 47 H 2.144325 3.872482 1.082684 3.408871 2.159618 48 H 3.872659 2.146279 3.409007 1.082822 2.157845 31 32 33 34 35 31 C 0.000000 32 H 9.816545 0.000000 33 H 8.428699 3.258899 0.000000 34 H 10.050825 2.638828 1.771999 0.000000 35 H 8.353198 3.059122 4.295282 4.782748 0.000000 36 H 10.066654 2.489250 4.737432 4.557443 1.773183 37 H 9.075310 2.465534 4.861244 4.901731 1.770934 38 H 8.823613 4.055942 2.617059 3.478391 3.519316 39 H 10.699396 4.332978 4.560335 4.597280 3.579904 40 H 14.022766 4.506528 6.170075 4.676867 6.447324 41 H 13.159187 5.811036 6.624605 6.130254 5.566632 42 H 11.877322 4.963656 3.579917 2.550805 6.895249 43 H 6.631836 5.139210 4.702259 5.419580 5.969078 44 H 11.105027 7.041945 4.769931 5.203905 7.218332 45 H 4.579848 6.838220 5.953973 7.111326 6.768502 46 H 4.592978 5.617445 4.575833 6.098186 3.905904 47 H 2.678636 8.955703 7.759769 9.163184 8.271339 48 H 2.677612 8.080848 6.778549 8.420801 6.166407 36 37 38 39 40 36 H 0.000000 37 H 1.768188 0.000000 38 H 4.030661 4.841820 0.000000 39 H 3.209040 4.742914 2.454437 0.000000 40 H 4.939983 6.142130 6.102781 4.947547 0.000000 41 H 4.542587 6.304559 4.807599 2.485416 4.298649 42 H 6.479852 7.229554 4.539883 5.393127 4.785139 43 H 6.824430 5.586963 6.717448 8.408564 9.355156 44 H 7.394367 8.424004 3.724041 4.799380 7.301135 45 H 8.032970 6.742654 7.526955 9.406929 11.201187 46 H 5.607658 4.956876 4.495027 6.171811 9.589501 47 H 9.780111 8.541704 8.908207 10.876480 13.321219 48 H 7.925271 7.230804 6.565021 8.254060 12.017149 41 42 43 44 45 41 H 0.000000 42 H 6.298568 0.000000 43 H 10.519659 7.625997 0.000000 44 H 5.995487 4.172446 9.316698 0.000000 45 H 11.723887 9.221498 2.249025 10.104564 0.000000 46 H 8.617138 8.077271 4.806297 7.535162 4.298933 47 H 13.303955 11.123384 4.691567 11.290730 2.446256 48 H 10.682022 10.214130 6.343995 9.077369 4.955042 46 47 48 46 H 0.000000 47 H 4.953917 0.000000 48 H 2.469561 4.304719 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2701027 0.0615927 0.0586528 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9314603636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.26D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.27D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3755. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1648 1443. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3755. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3168 590. Error on total polarization charges = 0.02277 SCF Done: E(RB3LYP) = -1795.87084848 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.10313328D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 42548268. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3755. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1648 1443. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3755. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3168 590. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 6 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 138 NMult 134 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -2.3584 -0.6739 1.1013 7.2289 0.7068 2 -0.6107 0.0316 -0.2734 0.4487 0.0492 3 0.7442 0.1442 -0.1354 0.5930 0.0680 4 -0.5519 0.0173 -0.0850 0.3121 0.0367 5 -0.5159 -0.0343 0.0442 0.2693 0.0320 6 -0.5358 -0.1115 0.1658 0.3270 0.0404 7 -0.2177 0.0800 -0.2232 0.1036 0.0129 8 -0.6781 -0.3186 0.6915 1.0394 0.1322 9 -0.3966 -0.0037 0.0093 0.1574 0.0203 10 0.1298 -0.0605 -0.0269 0.0212 0.0027 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3457 0.0987 -0.1615 0.1553 0.7060 2 0.0999 -0.0054 0.0452 0.0121 0.0489 3 -0.1279 -0.0249 0.0231 0.0175 0.0679 4 0.0976 -0.0030 0.0160 0.0098 0.0370 5 0.0921 0.0055 -0.0078 0.0086 0.0321 6 0.0994 0.0207 -0.0307 0.0113 0.0405 7 0.0408 -0.0149 0.0424 0.0037 0.0131 8 0.1296 0.0605 -0.1318 0.0378 0.1322 9 0.0757 0.0036 -0.0017 0.0057 0.0198 10 -0.0255 0.0133 0.0066 0.0009 0.0030 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1152 1.5097 1.1658 2 -0.1927 0.4695 0.3373 3 0.1011 -0.4373 -0.4182 4 -0.2185 0.7116 0.4069 5 0.1162 0.4343 0.2774 6 -0.0633 0.5527 0.3860 7 0.0182 -0.0374 -0.0071 8 -0.1358 1.9735 0.8597 9 0.1313 -0.0096 -0.0203 10 0.0563 0.1568 -0.2233 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.2337 -0.3108 -0.4978 0.5936 -1.1162 0.2859 2 0.4718 -0.0440 0.2072 -0.0443 0.0347 -0.1664 3 -1.3271 0.0915 -0.0004 -0.1431 0.3590 -0.0064 4 -0.4989 -0.0637 0.4261 0.0526 -0.6157 -0.2715 5 0.6099 -0.0199 0.0873 0.0690 -0.3155 -0.1323 6 1.1648 -0.0813 0.0194 0.1723 -0.3825 -0.0059 7 -0.1865 0.0472 -0.1075 -0.0156 -0.1151 -0.0181 8 1.3767 -0.1595 -0.0152 0.4178 -1.3876 0.0738 9 0.8991 0.0340 0.0238 0.0211 0.1650 -0.0052 10 -0.8813 0.1191 -0.0626 -0.1005 -0.3753 -0.0230 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 -60.4115 111.4379 -48.6634 0.7877 89.96 2 23.4806 -40.0556 -11.4689 -9.3480 95.59 3 14.1696 -37.9761 -24.2499 -16.0188 98.28 4 6.7619 -84.4576 9.7763 -22.6398 101.65 5 2.7991 -6.1541 46.7262 14.4571 77.10 6 4.3220 -25.6431 -4.1556 -8.4923 95.33 7 -4.0031 0.6970 7.0942 1.2627 66.99 8 64.9542 -122.8394 15.3719 -14.1711 91.57 9 -1.1449 17.6105 19.9346 12.1334 10.16 10 9.0179 -3.0350 -9.0042 -1.0071 95.77 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 192.0803 719.4191 -907.9777 1.1739 2 -83.2012 -10.4975 65.2173 -9.4938 3 -53.2141 44.6004 -40.0526 -16.2221 4 -85.2924 -8.6921 24.4427 -23.1806 5 42.3791 10.5207 -8.6785 14.7404 6 -23.9972 43.5733 -45.2556 -8.5598 7 2.8049 2.1174 -1.1143 1.2693 8 -65.0965 444.5904 -420.3772 -13.6277 9 36.8394 -0.0253 0.1343 12.3161 10 -5.1688 6.7019 -4.2544 -0.9071 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8153 -0.0665 -0.1779 1.0596 0.7064 2 -0.0610 -0.0002 -0.0124 0.0736 0.0491 3 -0.0952 -0.0036 -0.0031 0.1019 0.0680 4 -0.0539 -0.0001 -0.0014 0.0553 0.0369 5 -0.0475 -0.0002 -0.0003 0.0480 0.0320 6 -0.0533 -0.0023 -0.0051 0.0607 0.0405 7 -0.0089 -0.0012 -0.0095 0.0195 0.0130 8 -0.0879 -0.0193 -0.0911 0.1983 0.1322 9 -0.0300 0.0000 0.0000 0.0300 0.0200 10 -0.0033 -0.0008 -0.0002 0.0043 0.0029 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9906 eV 310.69 nm f=0.7068 =0.000 113 -> 114 0.69955 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72419517 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 4.4738 eV 277.13 nm f=0.0492 =0.000 110 -> 114 -0.35699 113 -> 115 0.56457 113 -> 117 -0.16991 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6807 eV 264.88 nm f=0.0680 =0.000 108 -> 114 0.10928 109 -> 114 0.15617 112 -> 114 0.66872 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8028 eV 258.15 nm f=0.0367 =0.000 107 -> 114 0.14280 109 -> 114 -0.18203 110 -> 114 0.38375 113 -> 115 0.35856 113 -> 116 0.10607 113 -> 117 0.32968 113 -> 118 0.12506 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8435 eV 255.98 nm f=0.0320 =0.000 106 -> 114 0.12108 108 -> 114 0.29051 109 -> 114 0.55157 112 -> 114 -0.18483 113 -> 115 0.12509 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0440 eV 245.80 nm f=0.0404 =0.000 111 -> 114 0.68788 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0903 eV 243.57 nm f=0.0129 =0.000 111 -> 118 -0.12019 112 -> 116 0.19042 113 -> 116 0.63850 113 -> 117 -0.11539 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1899 eV 238.90 nm f=0.1322 =0.000 107 -> 114 -0.30302 108 -> 114 -0.21515 109 -> 114 0.12948 110 -> 114 0.37241 111 -> 114 -0.11293 113 -> 115 0.12428 113 -> 117 -0.33871 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2536 eV 236.00 nm f=0.0203 =0.000 107 -> 114 -0.14121 108 -> 114 -0.17052 111 -> 118 0.10196 112 -> 116 -0.19138 113 -> 117 0.13776 113 -> 118 -0.25316 113 -> 120 0.47935 113 -> 121 0.11312 113 -> 122 -0.14746 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2771 eV 234.95 nm f=0.0027 =0.000 108 -> 114 0.13359 111 -> 115 0.10668 111 -> 117 0.14022 111 -> 118 -0.18259 112 -> 115 0.11226 112 -> 116 0.36604 113 -> 116 -0.20273 113 -> 117 -0.10402 113 -> 119 0.25472 113 -> 120 0.32372 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89627 -24.71135 -24.70662 -19.13422 -14.42096 Alpha occ. eigenvalues -- -14.36042 -14.32726 -14.32681 -14.32489 -10.28259 Alpha occ. eigenvalues -- -10.27870 -10.27153 -10.25511 -10.25318 -10.23786 Alpha occ. eigenvalues -- -10.23622 -10.22857 -10.22842 -10.22702 -10.21580 Alpha occ. eigenvalues -- -10.21427 -10.20964 -10.20601 -10.20463 -10.20403 Alpha occ. eigenvalues -- -10.19989 -10.19845 -10.19679 -10.19324 -10.19308 Alpha occ. eigenvalues -- -10.16754 -7.98155 -5.94420 -5.94067 -5.93809 Alpha occ. eigenvalues -- -1.24703 -1.24284 -1.10249 -1.04652 -0.98303 Alpha occ. eigenvalues -- -0.92917 -0.92568 -0.89115 -0.88867 -0.86554 Alpha occ. eigenvalues -- -0.83405 -0.81418 -0.80908 -0.78324 -0.77674 Alpha occ. eigenvalues -- -0.77494 -0.75606 -0.73809 -0.68375 -0.66853 Alpha occ. eigenvalues -- -0.65138 -0.64965 -0.64917 -0.63756 -0.61935 Alpha occ. eigenvalues -- -0.61286 -0.59866 -0.58148 -0.57151 -0.55801 Alpha occ. eigenvalues -- -0.55275 -0.54638 -0.53451 -0.52658 -0.51171 Alpha occ. eigenvalues -- -0.50824 -0.49781 -0.49015 -0.48727 -0.48270 Alpha occ. eigenvalues -- -0.47668 -0.46895 -0.46320 -0.45941 -0.45221 Alpha occ. eigenvalues -- -0.45080 -0.44647 -0.44476 -0.44074 -0.43693 Alpha occ. eigenvalues -- -0.42506 -0.41502 -0.41320 -0.40679 -0.40102 Alpha occ. eigenvalues -- -0.39226 -0.38960 -0.38327 -0.38132 -0.37814 Alpha occ. eigenvalues -- -0.37533 -0.37362 -0.37055 -0.36521 -0.35992 Alpha occ. eigenvalues -- -0.35111 -0.34045 -0.31680 -0.30815 -0.30586 Alpha occ. eigenvalues -- -0.30386 -0.29465 -0.28910 -0.28540 -0.28178 Alpha occ. eigenvalues -- -0.27714 -0.26486 -0.23934 Alpha virt. eigenvalues -- -0.07955 -0.04755 -0.03666 -0.03156 -0.02506 Alpha virt. eigenvalues -- -0.02336 -0.01190 -0.00972 -0.00096 0.00324 Alpha virt. eigenvalues -- 0.00704 0.00753 0.01179 0.01297 0.01376 Alpha virt. eigenvalues -- 0.01671 0.02201 0.02372 0.02536 0.02641 Alpha virt. eigenvalues -- 0.03193 0.03278 0.03948 0.04347 0.04502 Alpha virt. eigenvalues -- 0.04706 0.04958 0.05073 0.05255 0.05905 Alpha virt. eigenvalues -- 0.06259 0.06685 0.06743 0.07296 0.07455 Alpha virt. eigenvalues -- 0.07539 0.07632 0.08120 0.08403 0.08706 Alpha virt. eigenvalues -- 0.08982 0.09248 0.09408 0.09728 0.10261 Alpha virt. eigenvalues -- 0.10360 0.10492 0.10747 0.10951 0.11123 Alpha virt. eigenvalues -- 0.11225 0.11559 0.11698 0.11857 0.12098 Alpha virt. eigenvalues -- 0.12164 0.12272 0.12419 0.12530 0.12726 Alpha virt. eigenvalues -- 0.12785 0.12997 0.13103 0.13354 0.13578 Alpha virt. eigenvalues -- 0.13698 0.13775 0.14194 0.14311 0.14541 Alpha virt. eigenvalues -- 0.14799 0.15056 0.15176 0.15570 0.15674 Alpha virt. eigenvalues -- 0.15877 0.15981 0.16241 0.16407 0.16587 Alpha virt. eigenvalues -- 0.16626 0.17044 0.17323 0.17369 0.17578 Alpha virt. eigenvalues -- 0.17809 0.17955 0.18186 0.18553 0.18736 Alpha virt. eigenvalues -- 0.19035 0.19084 0.19427 0.19447 0.19648 Alpha virt. eigenvalues -- 0.20166 0.20171 0.20639 0.20697 0.20915 Alpha virt. eigenvalues -- 0.21253 0.21385 0.21874 0.22117 0.22253 Alpha virt. eigenvalues -- 0.22493 0.22635 0.23015 0.23064 0.23355 Alpha virt. eigenvalues -- 0.23516 0.23772 0.23870 0.24185 0.24336 Alpha virt. eigenvalues -- 0.24448 0.24928 0.25235 0.25381 0.25478 Alpha virt. eigenvalues -- 0.25823 0.25909 0.26073 0.26249 0.26362 Alpha virt. eigenvalues -- 0.26509 0.26824 0.27121 0.27331 0.27540 Alpha virt. eigenvalues -- 0.27611 0.27837 0.28015 0.28268 0.28495 Alpha virt. eigenvalues -- 0.28868 0.28977 0.29109 0.29428 0.29899 Alpha virt. eigenvalues -- 0.30035 0.30207 0.30267 0.30610 0.30993 Alpha virt. eigenvalues -- 0.31120 0.31581 0.31778 0.32041 0.32212 Alpha virt. eigenvalues -- 0.32562 0.32959 0.33165 0.33481 0.33549 Alpha virt. eigenvalues -- 0.34126 0.34330 0.34419 0.34796 0.35188 Alpha virt. eigenvalues -- 0.35456 0.35858 0.36010 0.36117 0.36456 Alpha virt. eigenvalues -- 0.36869 0.37154 0.37230 0.37745 0.38168 Alpha virt. eigenvalues -- 0.38394 0.38869 0.38901 0.39243 0.39503 Alpha virt. eigenvalues -- 0.39868 0.40047 0.40175 0.40423 0.41037 Alpha virt. eigenvalues -- 0.41162 0.41316 0.41863 0.42085 0.42431 Alpha virt. eigenvalues -- 0.42504 0.42985 0.43267 0.43435 0.43817 Alpha virt. eigenvalues -- 0.44386 0.44703 0.44963 0.45447 0.45591 Alpha virt. eigenvalues -- 0.45830 0.45995 0.46367 0.46682 0.47124 Alpha virt. eigenvalues -- 0.47355 0.47423 0.48272 0.48330 0.48489 Alpha virt. eigenvalues -- 0.49416 0.49515 0.49659 0.50157 0.50471 Alpha virt. eigenvalues -- 0.50911 0.51457 0.51636 0.52054 0.52262 Alpha virt. eigenvalues -- 0.52932 0.53211 0.53439 0.53617 0.54126 Alpha virt. eigenvalues -- 0.54455 0.54847 0.55252 0.55371 0.55604 Alpha virt. eigenvalues -- 0.56142 0.56289 0.56511 0.57019 0.57682 Alpha virt. eigenvalues -- 0.57845 0.58191 0.58313 0.58350 0.58649 Alpha virt. eigenvalues -- 0.58943 0.59483 0.60078 0.60661 0.60683 Alpha virt. eigenvalues -- 0.60941 0.61060 0.61793 0.62176 0.62444 Alpha virt. eigenvalues -- 0.62642 0.63134 0.63162 0.63685 0.64148 Alpha virt. eigenvalues -- 0.64821 0.64939 0.65065 0.65325 0.65603 Alpha virt. eigenvalues -- 0.66166 0.66522 0.66615 0.67028 0.67325 Alpha virt. eigenvalues -- 0.67706 0.67898 0.68028 0.68392 0.68997 Alpha virt. eigenvalues -- 0.69053 0.69685 0.70083 0.70435 0.70486 Alpha virt. eigenvalues -- 0.70610 0.71336 0.71811 0.72199 0.72524 Alpha virt. eigenvalues -- 0.72724 0.73034 0.73157 0.73529 0.73898 Alpha virt. eigenvalues -- 0.74328 0.74488 0.74795 0.75114 0.75431 Alpha virt. eigenvalues -- 0.75805 0.76111 0.76376 0.76648 0.76735 Alpha virt. eigenvalues -- 0.77081 0.77361 0.77757 0.78029 0.78074 Alpha virt. eigenvalues -- 0.78673 0.79349 0.79548 0.79736 0.80089 Alpha virt. eigenvalues -- 0.80180 0.80426 0.80807 0.81340 0.81772 Alpha virt. eigenvalues -- 0.82343 0.82731 0.82912 0.83447 0.83672 Alpha virt. eigenvalues -- 0.83804 0.84170 0.84685 0.85070 0.85599 Alpha virt. eigenvalues -- 0.86029 0.86250 0.86820 0.87100 0.87331 Alpha virt. eigenvalues -- 0.87901 0.88121 0.88321 0.88661 0.88901 Alpha virt. eigenvalues -- 0.89009 0.89333 0.89978 0.90362 0.90504 Alpha virt. eigenvalues -- 0.90966 0.91362 0.91428 0.91655 0.91864 Alpha virt. eigenvalues -- 0.92090 0.92531 0.92933 0.93288 0.93338 Alpha virt. eigenvalues -- 0.93849 0.94464 0.95120 0.95181 0.95480 Alpha virt. eigenvalues -- 0.95524 0.96084 0.96443 0.96763 0.97255 Alpha virt. eigenvalues -- 0.97530 0.97879 0.98021 0.98851 0.99090 Alpha virt. eigenvalues -- 0.99965 1.00112 1.00386 1.00882 1.00958 Alpha virt. eigenvalues -- 1.01249 1.02015 1.02237 1.02516 1.03231 Alpha virt. eigenvalues -- 1.03733 1.04320 1.04607 1.05090 1.05794 Alpha virt. eigenvalues -- 1.05979 1.06713 1.06848 1.07289 1.08100 Alpha virt. eigenvalues -- 1.08215 1.08801 1.09310 1.09715 1.10308 Alpha virt. eigenvalues -- 1.10793 1.11073 1.11899 1.12289 1.12706 Alpha virt. eigenvalues -- 1.13134 1.13389 1.14528 1.14662 1.15043 Alpha virt. eigenvalues -- 1.15441 1.15952 1.16674 1.17271 1.17977 Alpha virt. eigenvalues -- 1.18269 1.18600 1.19114 1.19901 1.20199 Alpha virt. eigenvalues -- 1.20406 1.20850 1.21265 1.22183 1.22266 Alpha virt. eigenvalues -- 1.22614 1.22760 1.23713 1.24053 1.25417 Alpha virt. eigenvalues -- 1.25493 1.26337 1.26876 1.27176 1.27492 Alpha virt. eigenvalues -- 1.27901 1.28125 1.28472 1.29053 1.29484 Alpha virt. eigenvalues -- 1.30606 1.31039 1.31724 1.32422 1.32709 Alpha virt. eigenvalues -- 1.33479 1.33864 1.34137 1.34748 1.35549 Alpha virt. eigenvalues -- 1.36023 1.36717 1.37091 1.37592 1.38387 Alpha virt. eigenvalues -- 1.38938 1.39572 1.40825 1.41184 1.41962 Alpha virt. eigenvalues -- 1.42157 1.42328 1.42940 1.43408 1.43520 Alpha virt. eigenvalues -- 1.44016 1.44907 1.45197 1.45444 1.45493 Alpha virt. eigenvalues -- 1.46602 1.46984 1.47274 1.48064 1.48904 Alpha virt. eigenvalues -- 1.50183 1.51098 1.51584 1.51870 1.52440 Alpha virt. eigenvalues -- 1.53266 1.53632 1.54053 1.54310 1.54579 Alpha virt. eigenvalues -- 1.55910 1.56742 1.56952 1.58014 1.58821 Alpha virt. eigenvalues -- 1.59142 1.59861 1.60403 1.60993 1.61598 Alpha virt. eigenvalues -- 1.63157 1.63466 1.64857 1.65392 1.66112 Alpha virt. eigenvalues -- 1.66575 1.67605 1.68550 1.68919 1.70153 Alpha virt. eigenvalues -- 1.70730 1.72163 1.72552 1.73368 1.73912 Alpha virt. eigenvalues -- 1.74949 1.76024 1.76410 1.76816 1.77757 Alpha virt. eigenvalues -- 1.77982 1.79141 1.79587 1.80214 1.81087 Alpha virt. eigenvalues -- 1.82429 1.83508 1.83863 1.85256 1.85832 Alpha virt. eigenvalues -- 1.87201 1.87582 1.88359 1.89726 1.90393 Alpha virt. eigenvalues -- 1.90832 1.91327 1.92195 1.92723 1.94153 Alpha virt. eigenvalues -- 1.94569 1.95010 1.96594 1.96986 1.97640 Alpha virt. eigenvalues -- 1.98490 1.99951 2.00615 2.01060 2.01747 Alpha virt. eigenvalues -- 2.02741 2.03118 2.04260 2.04527 2.06093 Alpha virt. eigenvalues -- 2.06582 2.07488 2.08262 2.08703 2.09700 Alpha virt. eigenvalues -- 2.10741 2.11272 2.12947 2.13863 2.15834 Alpha virt. eigenvalues -- 2.16237 2.16639 2.18038 2.18423 2.19854 Alpha virt. eigenvalues -- 2.21480 2.22810 2.23995 2.24896 2.25400 Alpha virt. eigenvalues -- 2.26832 2.27689 2.28691 2.29467 2.30186 Alpha virt. eigenvalues -- 2.31791 2.33048 2.34002 2.34804 2.35530 Alpha virt. eigenvalues -- 2.36792 2.37890 2.38602 2.39549 2.41745 Alpha virt. eigenvalues -- 2.42084 2.43237 2.45676 2.45825 2.46846 Alpha virt. eigenvalues -- 2.47599 2.48604 2.49063 2.49534 2.51143 Alpha virt. eigenvalues -- 2.52318 2.52647 2.55036 2.55619 2.56149 Alpha virt. eigenvalues -- 2.57069 2.57968 2.58006 2.60701 2.61834 Alpha virt. eigenvalues -- 2.62855 2.63432 2.64702 2.66195 2.66497 Alpha virt. eigenvalues -- 2.68506 2.71085 2.73643 2.74602 2.76197 Alpha virt. eigenvalues -- 2.76811 2.77283 2.78958 2.80427 2.81532 Alpha virt. eigenvalues -- 2.82813 2.84407 2.85310 2.85738 2.86730 Alpha virt. eigenvalues -- 2.87835 2.87954 2.88717 2.89339 2.89767 Alpha virt. eigenvalues -- 2.90137 2.92439 2.92901 2.93578 2.93895 Alpha virt. eigenvalues -- 2.94607 2.95278 2.95728 2.97318 2.98594 Alpha virt. eigenvalues -- 2.98999 3.01118 3.01899 3.02539 3.03846 Alpha virt. eigenvalues -- 3.06054 3.06768 3.08108 3.08472 3.09186 Alpha virt. eigenvalues -- 3.11175 3.11374 3.12508 3.12867 3.13934 Alpha virt. eigenvalues -- 3.14310 3.14443 3.15417 3.16730 3.17104 Alpha virt. eigenvalues -- 3.17610 3.18088 3.19914 3.21477 3.22446 Alpha virt. eigenvalues -- 3.22777 3.23139 3.23614 3.25816 3.26237 Alpha virt. eigenvalues -- 3.26821 3.28618 3.29107 3.30121 3.30814 Alpha virt. eigenvalues -- 3.31430 3.32337 3.32764 3.33923 3.33979 Alpha virt. eigenvalues -- 3.35157 3.35426 3.36668 3.37234 3.37797 Alpha virt. eigenvalues -- 3.38528 3.38908 3.39415 3.39781 3.41064 Alpha virt. eigenvalues -- 3.41417 3.41739 3.42129 3.42570 3.43464 Alpha virt. eigenvalues -- 3.44097 3.44716 3.45129 3.45419 3.45808 Alpha virt. eigenvalues -- 3.46403 3.47388 3.47940 3.48156 3.48783 Alpha virt. eigenvalues -- 3.49017 3.49419 3.49730 3.50780 3.51187 Alpha virt. eigenvalues -- 3.52375 3.53877 3.54936 3.55219 3.55756 Alpha virt. eigenvalues -- 3.56940 3.57274 3.57860 3.58540 3.58963 Alpha virt. eigenvalues -- 3.59394 3.59710 3.60193 3.60608 3.61697 Alpha virt. eigenvalues -- 3.61946 3.62816 3.63061 3.63634 3.64771 Alpha virt. eigenvalues -- 3.65278 3.65634 3.65931 3.66070 3.66218 Alpha virt. eigenvalues -- 3.66879 3.67693 3.68302 3.68805 3.69486 Alpha virt. eigenvalues -- 3.69950 3.70642 3.70847 3.72104 3.72844 Alpha virt. eigenvalues -- 3.73865 3.74023 3.74552 3.75825 3.76602 Alpha virt. eigenvalues -- 3.76768 3.77646 3.78144 3.78922 3.79713 Alpha virt. eigenvalues -- 3.81578 3.82496 3.83066 3.83187 3.84085 Alpha virt. eigenvalues -- 3.84236 3.85304 3.86126 3.87353 3.87765 Alpha virt. eigenvalues -- 3.88973 3.89331 3.90390 3.91072 3.91781 Alpha virt. eigenvalues -- 3.93123 3.95013 3.96204 3.96902 3.97114 Alpha virt. eigenvalues -- 3.98033 3.99312 4.00239 4.01362 4.02860 Alpha virt. eigenvalues -- 4.03812 4.04777 4.05671 4.06326 4.06654 Alpha virt. eigenvalues -- 4.07167 4.07748 4.08884 4.10218 4.11831 Alpha virt. eigenvalues -- 4.12411 4.13692 4.15012 4.15608 4.16428 Alpha virt. eigenvalues -- 4.17633 4.18890 4.20676 4.21200 4.23099 Alpha virt. eigenvalues -- 4.23977 4.25625 4.26099 4.28956 4.31658 Alpha virt. eigenvalues -- 4.37504 4.38517 4.39868 4.42899 4.49924 Alpha virt. eigenvalues -- 4.51288 4.52615 4.54807 4.55942 4.56820 Alpha virt. eigenvalues -- 4.62934 4.67496 4.68312 4.75580 4.79427 Alpha virt. eigenvalues -- 4.79916 4.81029 4.82088 4.82987 4.85672 Alpha virt. eigenvalues -- 4.86751 4.94288 5.00134 5.01674 5.02449 Alpha virt. eigenvalues -- 5.03112 5.05174 5.06691 5.07320 5.09454 Alpha virt. eigenvalues -- 5.11463 5.12574 5.13061 5.17922 5.18471 Alpha virt. eigenvalues -- 5.22211 5.24688 5.26087 5.27317 5.28656 Alpha virt. eigenvalues -- 5.31998 5.34020 5.39070 5.40144 5.45416 Alpha virt. eigenvalues -- 5.52916 5.53717 5.56588 5.64441 5.65328 Alpha virt. eigenvalues -- 5.75834 5.77633 5.91216 5.95018 6.34054 Alpha virt. eigenvalues -- 6.43885 6.48990 6.61216 6.72767 6.83932 Alpha virt. eigenvalues -- 6.98899 7.08420 7.18625 7.24934 7.48545 Alpha virt. eigenvalues -- 8.16271 8.25408 8.26860 8.27414 8.28712 Alpha virt. eigenvalues -- 8.30347 8.32274 8.32807 8.34884 8.37806 Alpha virt. eigenvalues -- 8.39085 8.42282 8.42619 8.43132 8.43335 Alpha virt. eigenvalues -- 8.47812 8.48781 8.49704 8.51082 8.51663 Alpha virt. eigenvalues -- 8.52657 8.53459 8.53711 8.54438 8.56277 Alpha virt. eigenvalues -- 8.56415 8.56626 8.58465 8.58696 8.60474 Alpha virt. eigenvalues -- 8.61784 8.65900 8.66792 8.70074 8.71373 Alpha virt. eigenvalues -- 8.71537 8.72669 8.75052 8.75218 8.77021 Alpha virt. eigenvalues -- 8.77254 8.78029 8.78998 8.79552 8.80728 Alpha virt. eigenvalues -- 8.82293 8.83738 8.88399 8.89062 8.93078 Alpha virt. eigenvalues -- 8.94365 8.97302 9.06845 9.16000 9.17099 Alpha virt. eigenvalues -- 9.18871 9.25195 9.25909 9.50393 9.55395 Alpha virt. eigenvalues -- 9.75330 9.77922 17.35617 17.77622 17.86018 Alpha virt. eigenvalues -- 23.71554 23.72128 23.87102 23.92138 23.97578 Alpha virt. eigenvalues -- 24.00655 24.01741 24.02551 24.03935 24.05875 Alpha virt. eigenvalues -- 24.06986 24.07317 24.09297 24.11222 24.14899 Alpha virt. eigenvalues -- 24.16154 24.18062 24.18780 24.21160 24.24526 Alpha virt. eigenvalues -- 24.26195 24.28493 35.59964 35.62332 35.72635 Alpha virt. eigenvalues -- 35.77388 35.88396 50.15800 66.84872 66.90278 Alpha virt. eigenvalues -- 189.38654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.604775 -0.006085 0.000019 -0.005904 -0.051403 -0.049030 2 F -0.006085 9.254067 -0.001290 -0.002798 -0.006154 0.000191 3 F 0.000019 -0.001290 9.375085 0.000013 0.000030 -0.000001 4 O -0.005904 -0.002798 0.000013 8.411751 -0.046731 0.010541 5 N -0.051403 -0.006154 0.000030 -0.046731 6.686917 0.002158 6 N -0.049030 0.000191 -0.000001 0.010541 0.002158 7.150206 7 N -0.012899 0.001755 -0.000023 0.038545 0.127538 0.001273 8 N -0.001027 0.000954 0.000079 -0.002544 0.045169 -0.000107 9 N 0.000056 0.000000 0.000000 0.000000 0.000000 0.000014 10 C -0.476280 -0.120397 -0.000513 0.389933 -0.038033 -0.124016 11 C 0.382538 -0.086605 0.000608 -0.173988 -0.131668 -0.266997 12 C 0.796208 0.045406 0.001833 -0.072733 -0.760593 0.122177 13 C -0.180814 -0.055366 0.006101 -0.068159 0.162633 0.015954 14 C -0.028756 0.010860 -0.000548 0.083040 -0.011716 0.014555 15 C -1.758283 0.019551 0.000049 0.026399 -0.043104 0.172303 16 C -0.103532 0.280056 -0.025433 0.033338 0.147407 0.008786 17 C -0.051424 0.012657 -0.080233 -0.147914 0.204795 0.006663 18 C 2.198323 0.002976 -0.000001 -0.074267 -0.032106 0.106100 19 C -0.024204 -0.047703 -0.149854 0.020693 0.031647 0.001858 20 C 0.007427 -0.000927 -0.129742 0.052310 -0.041553 -0.000124 21 C 0.012462 -0.015997 -0.000908 -0.018390 0.386910 0.007723 22 C -2.379019 -0.003941 -0.000001 0.016249 0.011102 0.027177 23 C -0.010057 0.044781 0.376786 0.011476 0.061979 -0.000425 24 C 0.310409 0.000168 0.000000 -0.015286 0.000852 -0.169445 25 C -0.001210 -0.002802 -0.000013 0.025239 -0.133133 0.000288 26 C -0.247847 0.000019 0.000000 -0.002401 -0.000783 0.043333 27 C 0.191256 -0.000010 0.000000 0.003304 0.001712 0.107396 28 C 0.020368 0.000002 0.000000 -0.000414 -0.000009 0.007785 29 C -0.023741 -0.000006 0.000000 0.005912 0.000320 0.022607 30 C -0.043586 0.000001 0.000000 0.000624 0.000122 0.028842 31 C -0.013474 0.000000 0.000000 0.000109 0.000015 0.002662 32 H -0.189084 0.022029 -0.000035 -0.010880 -0.021269 0.007690 33 H -0.050943 0.002269 0.000018 0.028969 0.027927 -0.030652 34 H -0.071961 -0.026480 -0.000335 0.009128 0.084755 0.003249 35 H 0.004883 -0.000557 0.000063 -0.014601 -0.000924 -0.010735 36 H -0.007413 0.001599 -0.000989 0.006476 0.009141 0.004975 37 H 0.005648 -0.000808 -0.000003 0.004021 -0.001265 0.009734 38 H 0.004393 0.000020 0.000101 0.102777 -0.000517 -0.002748 39 H -0.002986 -0.001010 -0.005232 0.024265 -0.003791 0.003134 40 H 0.001791 -0.017371 -0.013194 0.000137 -0.003386 -0.000045 41 H 0.000224 0.000600 -0.011971 -0.000316 -0.002223 -0.000028 42 H 0.000700 0.007612 0.000022 -0.000353 -0.045427 0.000353 43 H -0.207456 -0.000102 0.000000 -0.000290 -0.000357 0.003859 44 H -0.000061 -0.000055 -0.000016 0.001342 0.025648 -0.000088 45 H 0.011324 0.000003 0.000000 0.000177 -0.000043 0.007583 46 H -0.008993 -0.000007 0.000000 0.003709 -0.000593 0.006987 47 H 0.000033 0.000000 0.000000 -0.000006 0.000002 -0.000374 48 H 0.001343 0.000000 0.000000 -0.000095 0.000010 -0.000617 7 8 9 10 11 12 1 S -0.012899 -0.001027 0.000056 -0.476280 0.382538 0.796208 2 F 0.001755 0.000954 0.000000 -0.120397 -0.086605 0.045406 3 F -0.000023 0.000079 0.000000 -0.000513 0.000608 0.001833 4 O 0.038545 -0.002544 0.000000 0.389933 -0.173988 -0.072733 5 N 0.127538 0.045169 0.000000 -0.038033 -0.131668 -0.760593 6 N 0.001273 -0.000107 0.000014 -0.124016 -0.266997 0.122177 7 N 7.225958 -0.019303 0.000000 -0.147044 -0.107016 -0.360774 8 N -0.019303 6.996805 0.000000 0.008213 0.006266 0.024185 9 N 0.000000 0.000000 6.984506 -0.000007 0.000017 0.000000 10 C -0.147044 0.008213 -0.000007 13.759560 -1.672317 -2.905481 11 C -0.107016 0.006266 0.000017 -1.672317 8.706655 0.730184 12 C -0.360774 0.024185 0.000000 -2.905481 0.730184 13.821198 13 C 0.148296 -0.018445 -0.000001 2.316471 -1.763809 -2.313756 14 C -0.025852 0.000899 0.000001 0.206730 -0.497139 -0.087074 15 C -0.012627 0.003595 0.000008 -1.676117 0.834319 0.028509 16 C 0.097525 0.005825 0.000000 -0.503768 -0.608678 -0.759499 17 C 0.160224 0.006212 0.000000 -1.120362 -0.137402 -1.628650 18 C -0.023905 -0.001045 -0.001804 -0.784947 0.568973 0.583763 19 C 0.009105 -0.000493 0.000000 -0.949264 0.217955 0.072080 20 C -0.004263 0.005699 0.000000 -0.084485 0.428238 0.290490 21 C -0.102240 0.140957 0.000000 -0.190513 -0.045667 -0.292793 22 C 0.017437 0.000324 0.000068 0.430829 -0.482822 -0.491304 23 C 0.040053 -0.001588 0.000000 -0.509702 -0.205570 -0.380817 24 C -0.005373 -0.000049 0.029403 -0.083260 0.077482 0.020932 25 C 0.418038 0.254058 0.000000 0.036639 -0.003206 -0.169487 26 C -0.000218 -0.000026 0.003551 -0.046866 -0.018538 0.024645 27 C 0.001353 -0.000034 -0.008890 0.034801 -0.021731 0.020069 28 C -0.000351 -0.000004 -0.029277 -0.007391 -0.002028 0.006562 29 C 0.002606 0.000009 -0.011071 0.061832 -0.024190 -0.035528 30 C 0.000373 0.000000 0.508508 0.012904 -0.015424 -0.003833 31 C 0.000062 0.000000 -0.167028 0.003190 -0.005069 -0.001329 32 H 0.007914 0.000569 0.000000 -0.549804 0.383144 0.151025 33 H 0.019554 0.010861 0.000000 0.212017 -0.033183 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0.000000 3 F 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000000 4 O -0.000290 0.001342 0.000177 0.003709 -0.000006 -0.000095 5 N -0.000357 0.025648 -0.000043 -0.000593 0.000002 0.000010 6 N 0.003859 -0.000088 0.007583 0.006987 -0.000374 -0.000617 7 N 0.000035 -0.042594 0.000042 -0.000888 -0.000004 -0.000008 8 N -0.000008 -0.020448 -0.000001 -0.000034 0.000000 0.000001 9 N -0.000015 0.000000 -0.000061 -0.000367 -0.000160 0.000439 10 C 0.012820 0.012370 -0.004039 0.029540 0.000167 -0.002038 11 C -0.005360 0.000766 -0.002744 -0.012005 0.000170 0.000634 12 C -0.016909 -0.009073 0.005115 -0.011624 -0.000205 0.000812 13 C 0.006741 0.002971 -0.000769 0.008390 0.000028 -0.000363 14 C -0.007869 0.000391 0.000217 0.002639 0.000037 0.000333 15 C -0.001094 0.000509 -0.008361 -0.025496 0.001767 0.005002 16 C 0.002086 0.001201 -0.000077 -0.000435 0.000004 0.000003 17 C 0.000331 0.000565 -0.000129 -0.001186 0.000000 -0.000027 18 C -0.192974 -0.000464 0.012174 -0.021363 -0.002290 -0.000872 19 C -0.000006 0.001193 0.000015 -0.000293 0.000000 0.000006 20 C 0.000003 -0.001330 -0.000009 -0.000843 0.000000 0.000019 21 C -0.000647 -0.025672 0.000095 -0.000367 -0.000003 0.000011 22 C 0.592856 0.000006 -0.037787 0.011055 0.009895 -0.000866 23 C 0.000048 -0.000581 -0.000002 -0.000016 0.000000 -0.000002 24 C -0.065510 0.000067 -0.076852 -0.137048 0.034925 0.038948 25 C 0.000082 0.423323 0.000011 0.000112 0.000000 -0.000010 26 C 0.091819 -0.000035 0.405788 -0.005034 -0.005636 -0.001147 27 C -0.020327 -0.000096 0.011099 0.413311 -0.008485 -0.018545 28 C -0.038039 0.000009 0.062304 -0.018321 0.375676 0.020490 29 C 0.016634 0.000034 -0.024963 0.125796 0.018301 0.380026 30 C 0.012526 0.000004 -0.004507 0.005115 -0.012164 -0.009999 31 C 0.002051 0.000000 0.016617 0.019390 -0.084859 -0.086002 32 H 0.009998 0.000010 -0.000619 -0.001509 0.000016 0.000015 33 H -0.004886 -0.003043 -0.000299 -0.001387 0.000004 -0.000069 34 H 0.004966 0.002584 -0.000673 0.000350 0.000026 -0.000002 35 H -0.000247 -0.000040 0.000063 -0.003929 -0.000008 0.000169 36 H -0.000159 -0.000009 -0.000020 0.000051 0.000001 -0.000009 37 H -0.001311 0.000021 0.000558 0.001334 -0.000018 -0.000017 38 H -0.000245 -0.004191 0.000095 -0.004217 -0.000011 0.000197 39 H 0.000037 -0.000552 -0.000002 0.000582 0.000000 -0.000025 40 H -0.000005 -0.000015 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000128 0.000000 -0.000017 0.000000 0.000001 42 H -0.000128 0.000801 0.000015 -0.000028 -0.000001 0.000000 43 H 0.830847 0.000004 -0.043853 -0.000312 0.002279 -0.000368 44 H 0.000004 0.619507 0.000000 0.000071 0.000000 -0.000003 45 H -0.043853 0.000000 0.682919 -0.001067 -0.013266 0.001857 46 H -0.000312 0.000071 -0.001067 0.671041 0.001748 -0.014747 47 H 0.002279 0.000000 -0.013266 0.001748 0.610943 -0.000567 48 H -0.000368 -0.000003 0.001857 -0.014747 -0.000567 0.608057 Mulliken charges: 1 1 S -0.546707 2 F -0.311104 3 F -0.340473 4 O -0.652403 5 N 0.357989 6 N -0.252724 7 N -0.494271 8 N -0.445238 9 N -0.307891 10 C 0.417983 11 C 0.121532 12 C -0.282587 13 C 0.251063 14 C -0.347324 15 C 1.008000 16 C 0.162403 17 C 0.021522 18 C -0.044795 19 C 0.027735 20 C -0.248043 21 C 0.353064 22 C 0.530396 23 C -0.247261 24 C 0.806000 25 C 0.262310 26 C -0.196346 27 C -0.060681 28 C -0.388873 29 C -0.463137 30 C 0.780197 31 C -0.661923 32 H 0.046118 33 H 0.127316 34 H 0.063899 35 H 0.037282 36 H 0.030550 37 H 0.050287 38 H 0.484988 39 H 0.040682 40 H 0.067764 41 H 0.062853 42 H 0.023518 43 H 0.018453 44 H 0.014840 45 H 0.002072 46 H -0.029097 47 H 0.072036 48 H 0.078027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.546707 2 F -0.311104 3 F -0.340473 4 O -0.167416 5 N 0.357989 6 N -0.252724 7 N -0.494271 8 N -0.445238 9 N -0.307891 10 C 0.417983 11 C 0.167650 12 C -0.091372 13 C 0.251063 14 C -0.229205 15 C 1.008000 16 C 0.162403 17 C 0.062204 18 C -0.044795 19 C 0.095499 20 C -0.185190 21 C 0.376582 22 C 0.548849 23 C -0.247261 24 C 0.806000 25 C 0.277150 26 C -0.194274 27 C -0.089778 28 C -0.316837 29 C -0.385110 30 C 0.780197 31 C -0.661923 Electronic spatial extent (au): = 17699.9914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4764 Y= -3.7914 Z= 5.8321 Tot= 8.8533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -269.5491 YY= -196.2646 ZZ= -170.4751 XY= -5.5785 XZ= 27.5610 YZ= -6.7397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4528 YY= 15.8317 ZZ= 41.6211 XY= -5.5785 XZ= 27.5610 YZ= -6.7397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -668.6649 YYY= -2.2144 ZZZ= -32.7630 XYY= 19.4843 XXY= -145.7043 XXZ= 249.3020 XZZ= -26.8170 YZZ= 13.7311 YYZ= -38.7411 XYZ= 28.8569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27980.2491 YYYY= -3235.6337 ZZZZ= -1985.7813 XXXY= -834.6862 XXXZ= 1767.6872 YYYX= 401.3600 YYYZ= -17.6529 ZZZX= 52.7335 ZZZY= 119.0231 XXYY= -4126.9522 XXZZ= -3566.9581 YYZZ= -861.1397 XXYZ= 59.4836 YYXZ= 72.7586 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-G09RevD.01\HF=-1795.8708485\RMSD=4.981e-09\PG=C01 [X(C22H17F2N5O1S1)] \\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 1 days 17 hours 24 minutes 32.8 seconds. File lengths (MBytes): RWF= 2331 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 25 20:51:56 2023.