Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8336.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 8338. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-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 ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ace tonitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-5/1,2,3,8; 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 0.7642 -1.7798 2.57194 F -3.57769 -1.13921 1.74311 F -7.04952 -1.12786 -1.42046 O -0.88247 0.27416 -1.27991 N -2.12212 2.06459 0.71216 N 1.5515 -1.02074 0.24038 N -1.79924 2.77089 -0.40774 N -3.44747 3.81851 0.7344 N 8.66787 0.99776 -1.65663 C -1.57365 -0.21756 -0.14618 C -0.89321 -1.57561 0.25952 C -1.44306 0.80968 1.01452 C -3.05849 -0.46692 -0.48149 C -0.8177 -2.54668 -0.9332 C 0.47982 -1.40166 0.87003 C -3.98753 -0.91086 0.46496 C -3.5477 -0.25943 -1.77733 C 2.66598 -0.99237 1.06239 C -5.32703 -1.14055 0.18422 C -4.88466 -0.47583 -2.11145 C -3.10502 2.70578 1.37343 C 2.42622 -1.37331 2.36154 C -5.75203 -0.91299 -1.11904 C 3.96103 -0.57166 0.49726 C -2.6253 3.80767 -0.34772 C 5.14066 -0.57755 1.26474 C 4.03266 -0.15047 -0.84301 C 6.35062 -0.17557 0.71726 C 5.23788 0.25349 -1.40196 C 6.40841 0.24429 -0.62411 C 7.6543 0.65964 -1.19358 H -1.53278 -2.01735 1.02797 H -0.38459 1.02392 1.17502 H -1.8742 0.42161 1.93622 H -0.16868 -2.14507 -1.71238 H -1.81073 -2.71798 -1.35555 H -0.41459 -3.50837 -0.60482 H -1.07262 1.23154 -1.34733 H -2.85094 0.07385 -2.53659 H -6.00727 -1.48288 0.95427 H -5.2506 -0.31171 -3.11833 H -3.52683 2.33676 2.29746 H 3.11572 -1.43589 3.19023 H -2.62679 4.57658 -1.10782 H 5.12012 -0.90144 2.29938 H 3.12798 -0.14363 -1.43854 H 7.25203 -0.18568 1.3199 H 5.27913 0.57673 -2.43635 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764201 -1.779802 2.571936 2 9 0 -3.577693 -1.139208 1.743114 3 9 0 -7.049518 -1.127862 -1.420462 4 8 0 -0.882469 0.274162 -1.279909 5 7 0 -2.122124 2.064591 0.712164 6 7 0 1.551500 -1.020740 0.240376 7 7 0 -1.799244 2.770889 -0.407744 8 7 0 -3.447468 3.818505 0.734399 9 7 0 8.667866 0.997762 -1.656626 10 6 0 -1.573647 -0.217557 -0.146181 11 6 0 -0.893207 -1.575611 0.259521 12 6 0 -1.443060 0.809676 1.014518 13 6 0 -3.058494 -0.466915 -0.481490 14 6 0 -0.817698 -2.546684 -0.933204 15 6 0 0.479824 -1.401655 0.870029 16 6 0 -3.987531 -0.910856 0.464961 17 6 0 -3.547703 -0.259431 -1.777332 18 6 0 2.665980 -0.992367 1.062385 19 6 0 -5.327032 -1.140552 0.184224 20 6 0 -4.884655 -0.475832 -2.111447 21 6 0 -3.105021 2.705782 1.373428 22 6 0 2.426221 -1.373313 2.361540 23 6 0 -5.752034 -0.912989 -1.119042 24 6 0 3.961032 -0.571659 0.497263 25 6 0 -2.625297 3.807668 -0.347718 26 6 0 5.140659 -0.577554 1.264735 27 6 0 4.032656 -0.150469 -0.843008 28 6 0 6.350615 -0.175568 0.717261 29 6 0 5.237879 0.253486 -1.401958 30 6 0 6.408405 0.244290 -0.624111 31 6 0 7.654304 0.659642 -1.193581 32 1 0 -1.532781 -2.017346 1.027974 33 1 0 -0.384594 1.023917 1.175024 34 1 0 -1.874204 0.421607 1.936216 35 1 0 -0.168682 -2.145071 -1.712380 36 1 0 -1.810727 -2.717976 -1.355547 37 1 0 -0.414593 -3.508374 -0.604824 38 1 0 -1.072617 1.231537 -1.347329 39 1 0 -2.850942 0.073846 -2.536593 40 1 0 -6.007275 -1.482876 0.954269 41 1 0 -5.250595 -0.311709 -3.118332 42 1 0 -3.526830 2.336757 2.297461 43 1 0 3.115725 -1.435887 3.190228 44 1 0 -2.626792 4.576576 -1.107823 45 1 0 5.120120 -0.901443 2.299380 46 1 0 3.127978 -0.143628 -1.438543 47 1 0 7.252034 -0.185682 1.319902 48 1 0 5.279125 0.576734 -2.436346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466470 0.000000 3 F 8.798777 4.697011 0.000000 4 O 4.665512 4.289582 6.325972 0.000000 5 N 5.154511 3.666861 6.246524 2.951395 0.000000 6 N 2.575303 5.346109 8.760558 3.148371 4.820515 7 N 6.013196 4.803949 6.617495 2.799070 1.362829 8 N 7.242633 5.060967 6.487275 4.816537 2.198464 9 N 9.384216 12.887148 15.862226 9.585114 11.098341 10 C 3.910793 2.904320 5.695403 1.415929 2.499156 11 C 2.852360 3.098058 6.397108 2.406579 3.868616 12 C 3.742051 2.980882 6.412141 2.421866 1.458546 13 C 5.065578 2.381262 4.152926 2.433465 2.951291 14 C 3.921290 4.094049 6.409841 2.842811 5.066816 15 C 1.766452 4.158678 7.874789 3.047366 4.337040 16 C 5.270044 1.361538 3.602454 3.753698 3.520531 17 C 6.310323 3.628835 3.625498 2.763263 3.692011 18 C 2.552560 6.282389 10.028648 4.436432 5.691536 19 C 6.573654 2.343145 2.354174 4.888685 4.563233 20 C 7.452784 4.123816 2.364156 4.155892 4.696606 21 C 6.043820 3.891534 6.169417 4.229978 1.347027 22 C 1.723894 6.040218 10.205558 5.188618 5.935239 23 C 7.538966 3.601510 1.349255 5.014765 5.039399 24 C 3.997950 7.662025 11.190140 5.228122 6.633309 25 C 7.157716 5.454376 6.714460 4.048715 2.101155 26 C 4.723088 8.749512 12.494540 6.593838 7.748179 27 C 4.999937 8.098336 11.140167 4.952741 6.723568 28 C 6.100935 10.027576 13.602951 7.517210 8.763883 29 C 6.319801 9.462842 12.364813 6.121600 7.868879 30 C 6.794756 10.355674 13.551113 7.320369 8.824344 31 C 8.222136 11.748098 14.813812 8.545908 10.059040 32 H 2.777836 2.337566 6.100853 3.316661 4.136335 33 H 3.336455 3.898425 7.469131 2.614710 2.077559 34 H 3.494499 2.318471 6.360190 3.368789 2.063774 35 H 4.399893 4.957172 6.961741 2.559143 5.235991 36 H 4.789107 3.900818 5.475181 3.133732 5.219707 37 H 3.803856 4.596843 7.096079 3.870688 5.975622 38 H 5.272827 4.631056 6.426154 0.978401 2.457022 39 H 6.527047 4.507278 4.507537 2.343985 3.879261 40 H 6.968350 2.577451 2.617566 5.860236 5.266644 41 H 8.409056 5.207400 2.604802 4.775308 5.486969 42 H 5.952675 3.520259 6.183516 4.903521 2.135519 43 H 2.455652 6.854488 11.166266 6.236341 6.769727 44 H 8.089685 6.457727 7.224878 4.645755 3.142787 45 H 4.451947 8.718825 12.727473 7.086920 7.985406 46 H 4.934415 7.488668 10.224992 4.035269 6.088131 47 H 6.797116 10.879858 14.592179 8.552229 9.659602 48 H 7.142877 9.942614 12.487318 6.276475 8.179567 6 7 8 9 10 6 N 0.000000 7 N 5.101372 0.000000 8 N 6.975101 2.262439 0.000000 9 N 7.636467 10.689438 12.667080 0.000000 10 C 3.249780 3.008342 4.536124 10.423389 0.000000 11 C 2.506958 4.489789 5.987173 10.085038 1.572229 12 C 3.594038 2.448684 3.626178 10.459503 1.555469 13 C 4.698921 3.474842 4.471522 11.875763 1.542525 14 C 3.052686 5.432874 7.086058 10.151963 2.572100 15 C 1.300019 4.923107 6.533918 8.898608 2.579053 16 C 5.544671 4.370979 4.767716 12.973166 2.584762 17 C 5.536480 3.757089 4.790449 12.280685 2.561114 18 C 1.385124 6.021761 7.786290 6.883042 4.476092 19 C 6.879805 5.300480 5.331763 14.276494 3.879302 20 C 6.874015 4.792031 5.348427 13.639984 3.858983 21 C 6.070746 2.209495 1.328074 12.275970 3.633212 22 C 2.321375 6.534363 8.006421 7.792675 4.860389 23 C 7.429753 5.449904 5.579723 14.555874 4.346148 24 C 2.464449 6.721045 8.614850 5.408938 5.583196 25 C 6.411319 1.326981 1.359066 11.710864 4.165216 26 C 3.758695 7.884891 9.662428 4.843259 6.870385 27 C 2.843805 6.537189 8.613549 4.844128 5.649841 28 C 4.896248 8.738847 10.580895 3.518763 7.971275 29 C 4.232057 7.539687 9.628532 3.519036 6.942315 30 C 5.092854 8.590461 10.571603 2.595953 8.009674 31 C 6.490311 9.718255 11.702344 1.164493 9.328537 32 H 3.335614 5.005945 6.148932 10.970467 2.149314 33 H 2.966926 2.749236 4.169541 9.485039 2.168107 34 H 4.085546 3.319472 3.931722 11.152386 2.198918 35 H 2.834855 5.341111 7.231971 9.378971 2.853457 36 H 4.090495 5.570108 7.054954 11.121972 2.787628 37 H 3.281495 6.433136 8.042077 10.193263 3.518982 38 H 3.805200 1.944328 4.082390 9.748196 1.947732 39 H 5.318945 3.593342 5.007764 11.589258 2.725888 40 H 7.606464 6.136540 5.891145 15.110596 4.740156 41 H 7.619196 5.362977 5.929036 14.056132 4.728900 42 H 6.426027 3.239006 2.155235 12.889466 4.038667 43 H 3.364636 7.402654 8.758723 7.761502 5.882700 44 H 7.113769 2.106051 2.154521 11.860792 5.001758 45 H 4.121745 8.288072 9.906091 5.643001 7.159259 46 H 2.464422 5.816741 7.978513 5.660450 4.876571 47 H 5.861637 9.677381 11.439216 3.502119 8.946679 48 H 4.859213 7.683284 9.834436 3.502684 7.268854 11 12 13 14 15 11 C 0.000000 12 C 2.561631 0.000000 13 C 2.542985 2.545064 0.000000 14 C 1.539895 3.930630 3.090413 0.000000 15 C 1.512678 2.933998 3.901287 2.499261 0.000000 16 C 3.171584 3.120349 1.398557 3.831271 4.512452 17 C 3.595476 3.656082 1.400565 3.660192 4.953198 18 C 3.694939 4.487077 5.952248 4.305147 2.232442 19 C 4.455755 4.424705 2.458297 4.853859 5.853040 20 C 4.771023 4.823771 2.447796 4.713473 6.206769 21 C 4.946032 2.546792 3.675444 6.175824 5.474994 22 C 3.934210 4.642332 6.243915 4.770236 2.452319 23 C 5.093889 5.107535 2.803678 5.201074 6.559821 24 C 4.962668 5.601772 7.088207 5.365000 3.598146 25 C 5.687580 3.498761 4.298560 6.632345 6.185607 26 C 6.197912 6.732932 8.383773 6.649092 4.749560 27 C 5.245067 5.861378 7.107408 5.410722 4.137944 28 C 7.392064 7.861325 9.489637 7.728579 5.999401 29 C 6.610319 7.126265 8.378308 6.688101 5.526346 30 C 7.576700 8.040539 9.494647 7.752525 6.331640 31 C 8.953648 9.362705 10.795381 9.062182 7.744714 32 H 1.093025 2.828477 2.647663 2.153546 2.110593 33 H 2.802566 1.091793 3.480856 4.169100 2.592998 34 H 2.786134 1.089041 2.835016 4.261517 3.162671 35 H 2.176606 4.217884 3.561223 1.090702 2.764428 36 H 2.180662 4.265761 2.718120 1.092621 3.454347 37 H 2.170653 4.724994 4.031860 1.093240 2.722763 38 H 3.239481 2.427656 2.752839 3.809388 3.776301 39 H 3.791001 3.890240 2.135169 3.684035 4.987603 40 H 5.161876 5.107982 3.433495 5.623696 6.488154 41 H 5.656339 5.730207 3.432540 5.424064 7.066308 42 H 5.137684 2.884444 3.975234 6.451712 5.662735 43 H 4.967907 5.528000 7.248545 5.805892 3.511762 44 H 6.536387 4.482755 5.100535 7.351472 7.021553 45 H 6.385580 6.903197 8.649380 6.958024 4.881148 46 H 4.593901 5.274532 6.268405 4.647408 3.731602 47 H 8.330742 8.757206 10.470487 8.704676 6.895202 48 H 7.070924 7.559795 8.627083 7.013304 6.154627 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680776 6.871029 0.000000 19 C 1.387745 2.791073 8.042473 0.000000 20 C 2.762599 1.394956 8.206833 2.430567 0.000000 21 C 3.831998 4.349223 6.861305 4.598459 5.043225 22 C 6.704259 7.352466 1.374921 8.056539 8.617540 23 C 2.371190 2.391560 8.696429 1.389573 1.388640 24 C 7.955863 7.851902 1.474286 9.310734 9.222837 25 C 4.978011 4.408619 7.281919 5.662792 5.154009 26 C 9.169219 9.211026 2.517350 10.538360 10.579030 27 C 8.161640 7.638500 2.491409 9.467800 9.012948 28 C 10.367332 10.208170 3.789829 11.729568 11.589782 29 C 9.484159 8.808544 3.773566 10.773888 10.173543 30 C 10.516460 10.035325 4.287113 11.844479 11.413323 31 C 11.863791 11.254795 5.718557 13.177789 12.623679 32 H 2.750836 3.875554 4.322194 3.984598 4.844305 33 H 4.150746 4.513164 3.658427 5.485828 5.770675 34 H 2.899345 4.129752 4.834891 4.175145 5.123650 35 H 4.565929 3.870096 4.130782 5.587015 5.018567 36 H 3.364284 3.039643 5.372618 4.150128 3.879127 37 H 4.545044 4.663345 4.312749 5.510103 5.607823 38 H 4.046105 2.921291 4.972884 5.106125 4.246248 39 H 3.357201 1.083064 6.672772 3.874097 2.149159 40 H 2.155457 3.874010 8.687787 1.082998 3.416581 41 H 3.846335 2.168146 8.978522 3.405833 1.083820 42 H 3.757298 4.831621 7.138584 4.449514 5.403038 43 H 7.626204 8.394163 2.219616 8.966796 9.645493 44 H 5.868319 4.968227 7.983506 6.453389 5.624236 45 H 9.290559 9.600152 2.749769 10.661803 10.942215 46 H 7.405568 6.685275 2.681127 8.666858 8.047698 47 H 11.295336 11.235329 4.663577 12.666272 12.615766 48 H 9.823514 8.890802 4.640229 11.059251 10.223301 21 22 23 24 25 21 C 0.000000 22 C 6.943344 0.000000 23 C 5.129775 8.900011 0.000000 24 C 7.838264 2.544371 9.852543 0.000000 25 C 2.099198 7.726608 5.714545 7.954384 0.000000 26 C 8.875998 3.033873 11.155522 1.407327 9.063126 27 C 8.001074 3.787494 9.818238 1.406719 7.761475 28 C 9.906654 4.420307 12.263356 2.432158 9.877618 29 C 9.128007 4.971500 11.055265 2.432744 8.693283 30 C 10.027681 5.233406 12.225405 2.812985 9.715031 31 C 11.248969 6.641133 13.498467 4.244445 10.784051 32 H 4.989911 4.226922 4.861212 5.705580 6.084152 33 H 3.204490 3.880105 6.150102 4.678642 3.884426 34 H 2.655013 4.679348 5.114031 6.091563 4.152819 35 H 6.455623 4.891417 5.748382 4.940919 6.582732 36 H 6.208031 5.794530 4.341407 6.430613 6.653065 37 H 7.054617 4.629041 5.957241 5.383771 7.647077 38 H 3.702240 5.725628 5.152480 5.656117 3.169620 39 H 4.720160 7.344006 3.376334 7.484915 4.333995 40 H 5.113084 8.550805 2.165303 10.020295 6.412706 41 H 5.821052 9.491549 2.147123 9.899201 5.615849 42 H 1.080712 7.014809 5.213912 8.232112 3.158055 43 H 7.691025 1.079840 9.873215 2.951863 8.542322 44 H 3.144071 8.542283 6.316849 8.513522 1.081194 45 H 9.028976 2.735620 11.396906 2.167918 9.443217 46 H 7.407874 4.055271 8.919003 2.150473 7.064192 47 H 10.753233 5.077790 13.250781 3.414148 10.783759 48 H 9.452044 5.912821 11.208971 3.415002 8.790972 26 27 28 29 30 26 C 0.000000 27 C 2.419226 0.000000 28 C 1.387557 2.794280 0.000000 29 C 2.794876 1.388585 2.431740 0.000000 30 C 2.418749 2.418250 1.406734 1.405440 0.000000 31 C 3.727249 3.727669 2.459369 2.459165 1.431460 32 H 6.831095 6.161160 8.101643 7.543413 8.420619 33 H 5.753362 4.996372 6.856482 6.232704 7.070328 34 H 7.117409 6.553041 8.336073 7.858333 8.671120 35 H 6.285652 4.731330 7.230721 5.922866 7.081769 36 H 7.731045 6.403117 8.795901 7.649483 8.767220 37 H 6.553303 5.577659 7.656601 6.836480 7.786922 38 H 6.978573 5.313012 7.832423 6.386073 7.580461 39 H 8.873562 7.092423 9.763116 8.169987 9.456328 40 H 11.188942 10.286191 12.429106 11.619821 12.634219 41 H 11.280962 9.559385 12.219590 10.643001 11.935768 42 H 9.202451 8.555388 10.313716 9.738883 10.565174 43 H 2.923118 4.331288 4.262450 5.333450 5.311678 44 H 9.619115 8.170883 10.320254 8.979347 10.031823 45 H 1.084351 3.408980 2.131693 3.879128 3.393992 46 H 3.398071 1.083121 3.877357 2.147259 3.402202 47 H 2.148141 3.878636 1.084359 3.414412 2.162353 48 H 3.879375 2.149706 3.414570 1.084504 2.161016 31 32 33 34 35 31 C 0.000000 32 H 9.823650 0.000000 33 H 8.388496 3.254111 0.000000 34 H 10.032186 2.624874 1.777956 0.000000 35 H 8.326745 3.063759 4.292576 4.775866 0.000000 36 H 10.050938 2.499862 4.737025 4.549364 1.775348 37 H 9.100884 2.477809 4.869335 4.902255 1.773626 38 H 8.746991 4.050809 2.622736 3.475658 3.514519 39 H 10.606933 4.337830 4.556491 4.591402 3.577351 40 H 13.994370 4.506904 6.160137 4.655486 6.452805 41 H 13.083754 5.824362 6.625313 6.122599 5.582451 42 H 11.832914 4.954396 3.585674 2.555283 6.887871 43 H 6.648889 5.159656 4.729050 5.470121 5.943554 44 H 11.002303 7.017001 4.781237 5.205413 7.182502 45 H 4.589101 6.864605 5.939113 7.127617 6.753685 46 H 4.603572 5.596177 4.531231 6.060554 3.866358 47 H 2.682162 8.978485 7.733189 9.167162 8.252331 48 H 2.681942 8.070491 6.731989 8.385313 6.132777 36 37 38 39 40 36 H 0.000000 37 H 1.771300 0.000000 38 H 4.017901 4.842630 0.000000 39 H 3.204869 4.743398 2.432496 0.000000 40 H 4.946892 6.149106 6.084097 4.957009 0.000000 41 H 4.553046 6.318489 4.793074 2.499081 4.304681 42 H 6.468369 7.230134 4.530912 5.380118 4.748302 43 H 6.824790 5.582183 6.726573 8.406955 9.393128 44 H 7.344237 8.397217 3.696229 4.729292 7.238567 45 H 8.043315 6.772262 7.496538 9.374201 11.223471 46 H 5.570006 4.956452 4.420905 6.082803 9.537923 47 H 9.782851 8.574498 8.855645 10.817118 13.327628 48 H 7.892353 7.242997 6.477604 8.146222 11.963323 41 42 43 44 45 41 H 0.000000 42 H 6.270291 0.000000 43 H 10.538359 7.691126 0.000000 44 H 5.901002 4.174065 9.359458 0.000000 45 H 11.715422 9.233401 2.257618 10.081288 0.000000 46 H 8.546954 8.024743 4.805789 7.450307 4.302904 47 H 13.267612 11.113156 4.708522 11.232282 2.452906 48 H 10.589119 10.151426 6.355256 8.959198 4.963607 46 47 48 46 H 0.000000 47 H 4.961716 0.000000 48 H 2.478299 4.310806 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): 0.2690347 0.0620746 0.0589364 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 3075.2347711881 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: York/Karplus (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= 1.25D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.40D-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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3177 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 384. Error on total polarization charges = 0.02280 SCF Done: E(RB3LYP) = -1795.86998088 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0036 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 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. 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 0.10821824D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3177 2936. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3123 384. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 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 140 NMult 134 NNew 6 *********************************************************************** 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 -2.3439 -0.7213 1.1193 7.2670 0.7060 2 -0.5891 0.0390 -0.2794 0.4266 0.0465 3 0.7573 0.1547 -0.1442 0.6183 0.0703 4 -0.5127 0.0253 -0.0876 0.2712 0.0318 5 -0.5225 -0.0283 0.0368 0.2751 0.0325 6 -0.5345 -0.1144 0.1610 0.3247 0.0399 7 -0.2251 0.0857 -0.2308 0.1113 0.0138 8 -0.7223 -0.3227 0.6649 1.0679 0.1351 9 -0.3443 0.0100 -0.0083 0.1187 0.0152 10 0.1196 -0.0610 -0.0167 0.0183 0.0024 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3414 0.1050 -0.1631 0.1542 0.7052 2 0.0960 -0.0066 0.0460 0.0114 0.0463 3 -0.1290 -0.0265 0.0244 0.0179 0.0702 4 0.0903 -0.0044 0.0164 0.0084 0.0320 5 0.0927 0.0044 -0.0063 0.0087 0.0326 6 0.0985 0.0211 -0.0296 0.0110 0.0399 7 0.0420 -0.0159 0.0437 0.0039 0.0140 8 0.1372 0.0611 -0.1260 0.0384 0.1351 9 0.0653 0.0008 0.0017 0.0043 0.0148 10 -0.0235 0.0135 0.0047 0.0008 0.0026 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1113 1.5286 1.2087 2 -0.1996 0.4687 0.3382 3 0.0903 -0.4468 -0.4355 4 -0.2320 0.6859 0.3951 5 0.0902 0.4927 0.3028 6 -0.0663 0.5423 0.3898 7 0.0177 -0.0201 -0.0005 8 -0.1404 1.9021 0.8789 9 0.1416 -0.0824 -0.0538 10 0.0539 0.1990 -0.2093 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.1577 -0.3191 -0.4945 0.6519 -1.1378 0.2949 2 0.4190 -0.0345 0.2126 -0.0457 0.0387 -0.1742 3 -1.3643 0.0903 0.0061 -0.1629 0.3622 -0.0054 4 -0.5555 -0.0506 0.4229 0.0457 -0.5902 -0.2748 5 0.4876 -0.0154 0.1230 0.0724 -0.3535 -0.1568 6 1.1408 -0.0789 0.0211 0.1815 -0.3773 -0.0094 7 -0.1886 0.0463 -0.1122 -0.0054 -0.1353 -0.0181 8 1.4503 -0.1565 -0.0049 0.4319 -1.3354 0.0591 9 0.8103 0.0442 0.0293 0.0085 0.2372 -0.0082 10 -0.8761 0.1258 -0.0727 -0.0975 -0.3905 -0.0172 <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 -56.9150 116.0930 -52.5238 2.2181 89.90 2 22.9257 -39.3375 -12.5109 -9.6409 95.89 3 14.1161 -36.5113 -20.9552 -14.4501 97.11 4 3.3042 -80.5245 6.9395 -23.4269 103.33 5 2.6318 -15.2542 46.9630 11.4469 80.92 6 4.8449 -26.1546 -4.0748 -8.4615 95.38 7 -3.9575 0.3705 7.5361 1.3164 51.63 8 60.5099 -125.7998 13.4527 -17.2791 91.94 9 -0.6378 15.8491 18.2473 11.1528 36.21 10 11.9191 -2.5420 -7.7935 0.5279 86.94 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) 1 184.4645 779.7158 -956.7648 2.4719 2 -83.1339 -12.9416 66.8190 -9.7521 3 -48.3408 48.8865 -44.4173 -14.6239 4 -84.1106 -12.2474 24.4881 -23.9566 5 33.3204 9.8433 -7.8711 11.7642 6 -25.0608 43.8779 -44.3920 -8.5250 7 2.8170 1.2164 -0.0793 1.3180 8 -71.7157 434.0414 -413.2630 -16.9791 9 34.4919 0.5807 -0.3139 11.5862 10 -4.5593 8.5787 -2.4739 0.5151 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8001 -0.0757 -0.1825 1.0584 0.7056 2 -0.0565 -0.0003 -0.0129 0.0696 0.0464 3 -0.0977 -0.0041 -0.0035 0.1053 0.0702 4 -0.0463 -0.0001 -0.0014 0.0479 0.0319 5 -0.0484 -0.0001 -0.0002 0.0488 0.0325 6 -0.0527 -0.0024 -0.0048 0.0598 0.0399 7 -0.0095 -0.0014 -0.0101 0.0209 0.0139 8 -0.0991 -0.0197 -0.0838 0.2026 0.1351 9 -0.0225 0.0000 -0.0000 0.0225 0.0150 10 -0.0028 -0.0008 -0.0001 0.0037 0.0025 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 3.9656 eV 312.65 nm f=0.7060 =0.000 113 -> 114 0.69955 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72424641 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 4.4530 eV 278.43 nm f=0.0465 =0.000 110 -> 114 -0.35553 113 -> 115 0.56613 113 -> 117 -0.16587 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6378 eV 267.33 nm f=0.0703 =0.000 109 -> 114 0.12691 112 -> 114 0.67803 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7847 eV 259.13 nm f=0.0318 =0.000 107 -> 114 0.14192 109 -> 114 -0.24429 110 -> 114 0.36831 113 -> 115 0.34510 113 -> 116 0.10483 113 -> 117 0.32026 113 -> 118 0.11546 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8150 eV 257.50 nm f=0.0325 =0.000 106 -> 114 0.12909 108 -> 114 0.29081 109 -> 114 0.53755 110 -> 114 0.14506 112 -> 114 -0.14814 113 -> 115 0.15250 113 -> 117 0.11159 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0099 eV 247.48 nm f=0.0399 =0.000 111 -> 114 0.68791 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0706 eV 244.52 nm f=0.0138 =0.000 111 -> 118 -0.12390 112 -> 116 0.20407 113 -> 116 0.63150 113 -> 117 -0.11722 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1621 eV 240.18 nm f=0.1351 =0.000 107 -> 114 -0.30899 108 -> 114 -0.24865 109 -> 114 0.12920 110 -> 114 0.36970 111 -> 114 -0.11699 113 -> 115 0.12530 113 -> 117 -0.31402 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2277 eV 237.17 nm f=0.0152 =0.000 107 -> 114 -0.11780 108 -> 114 -0.16244 111 -> 118 0.11028 112 -> 116 -0.21522 113 -> 117 0.14987 113 -> 118 -0.26150 113 -> 120 0.47527 113 -> 122 -0.13935 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2516 eV 236.09 nm f=0.0024 =0.000 108 -> 114 0.13835 111 -> 115 0.10025 111 -> 117 0.13613 111 -> 118 -0.17117 112 -> 115 0.11311 112 -> 116 0.35610 113 -> 116 -0.21515 113 -> 119 0.25239 113 -> 120 0.34301 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89662 -24.71237 -24.70837 -19.13366 -14.42112 Alpha occ. eigenvalues -- -14.36121 -14.32869 -14.32726 -14.32598 -10.28294 Alpha occ. eigenvalues -- -10.27962 -10.27044 -10.25599 -10.25357 -10.23875 Alpha occ. eigenvalues -- -10.23581 -10.23089 -10.22867 -10.22813 -10.21638 Alpha occ. eigenvalues -- -10.21474 -10.20941 -10.20572 -10.20553 -10.20486 Alpha occ. eigenvalues -- -10.20049 -10.19888 -10.19759 -10.19385 -10.19358 Alpha occ. eigenvalues -- -10.16777 -7.98174 -5.94441 -5.94088 -5.93827 Alpha occ. eigenvalues -- -1.24902 -1.24687 -1.10167 -1.04645 -0.98151 Alpha occ. eigenvalues -- -0.92659 -0.92602 -0.88928 -0.88753 -0.86499 Alpha occ. eigenvalues -- -0.83312 -0.81342 -0.80815 -0.78228 -0.77578 Alpha occ. eigenvalues -- -0.77441 -0.75523 -0.73718 -0.68317 -0.66783 Alpha occ. eigenvalues -- -0.65122 -0.64915 -0.64901 -0.63724 -0.61884 Alpha occ. eigenvalues -- -0.61226 -0.59777 -0.58257 -0.57081 -0.55757 Alpha occ. eigenvalues -- -0.55243 -0.54621 -0.53503 -0.52605 -0.51169 Alpha occ. eigenvalues -- -0.50797 -0.49859 -0.49056 -0.48690 -0.48456 Alpha occ. eigenvalues -- -0.47600 -0.46859 -0.46248 -0.45944 -0.45178 Alpha occ. eigenvalues -- -0.45052 -0.44635 -0.44455 -0.43983 -0.43587 Alpha occ. eigenvalues -- -0.42429 -0.41488 -0.41259 -0.40648 -0.40150 Alpha occ. eigenvalues -- -0.39209 -0.38973 -0.38297 -0.38093 -0.37760 Alpha occ. eigenvalues -- -0.37496 -0.37341 -0.37004 -0.36418 -0.35950 Alpha occ. eigenvalues -- -0.35006 -0.34025 -0.31696 -0.30932 -0.30574 Alpha occ. eigenvalues -- -0.30376 -0.29415 -0.28866 -0.28472 -0.28160 Alpha occ. eigenvalues -- -0.27650 -0.26375 -0.23894 Alpha virt. eigenvalues -- -0.08017 -0.04795 -0.03688 -0.03181 -0.02556 Alpha virt. eigenvalues -- -0.02398 -0.01223 -0.00970 -0.00107 0.00319 Alpha virt. eigenvalues -- 0.00703 0.00746 0.00967 0.01197 0.01350 Alpha virt. eigenvalues -- 0.01626 0.02211 0.02381 0.02523 0.02638 Alpha virt. eigenvalues -- 0.03196 0.03294 0.03970 0.04354 0.04502 Alpha virt. eigenvalues -- 0.04740 0.04934 0.05080 0.05257 0.05912 Alpha virt. eigenvalues -- 0.06261 0.06692 0.06728 0.07310 0.07474 Alpha virt. eigenvalues -- 0.07519 0.07611 0.08125 0.08422 0.08687 Alpha virt. eigenvalues -- 0.08966 0.09237 0.09407 0.09741 0.10270 Alpha virt. eigenvalues -- 0.10383 0.10508 0.10691 0.10963 0.11111 Alpha virt. eigenvalues -- 0.11201 0.11565 0.11679 0.11861 0.12120 Alpha virt. eigenvalues -- 0.12178 0.12276 0.12385 0.12525 0.12727 Alpha virt. eigenvalues -- 0.12833 0.13024 0.13081 0.13325 0.13603 Alpha virt. eigenvalues -- 0.13726 0.13831 0.14144 0.14299 0.14567 Alpha virt. eigenvalues -- 0.14781 0.15060 0.15156 0.15547 0.15684 Alpha virt. eigenvalues -- 0.15934 0.15961 0.16218 0.16396 0.16605 Alpha virt. eigenvalues -- 0.16643 0.17093 0.17356 0.17394 0.17597 Alpha virt. eigenvalues -- 0.17787 0.17962 0.18209 0.18538 0.18681 Alpha virt. eigenvalues -- 0.18995 0.19112 0.19388 0.19500 0.19692 Alpha virt. eigenvalues -- 0.20133 0.20160 0.20607 0.20709 0.20875 Alpha virt. eigenvalues -- 0.21237 0.21402 0.21877 0.22106 0.22296 Alpha virt. eigenvalues -- 0.22498 0.22541 0.22993 0.23114 0.23391 Alpha virt. eigenvalues -- 0.23535 0.23749 0.23887 0.24160 0.24349 Alpha virt. eigenvalues -- 0.24406 0.24933 0.25202 0.25365 0.25502 Alpha virt. eigenvalues -- 0.25800 0.25842 0.26049 0.26274 0.26385 Alpha virt. eigenvalues -- 0.26470 0.26790 0.27148 0.27307 0.27536 Alpha virt. eigenvalues -- 0.27594 0.27824 0.27998 0.28236 0.28521 Alpha virt. eigenvalues -- 0.28846 0.28992 0.29089 0.29402 0.29957 Alpha virt. eigenvalues -- 0.30022 0.30212 0.30271 0.30637 0.31020 Alpha virt. eigenvalues -- 0.31098 0.31560 0.31760 0.32066 0.32242 Alpha virt. eigenvalues -- 0.32539 0.33005 0.33124 0.33504 0.33540 Alpha virt. eigenvalues -- 0.34100 0.34314 0.34364 0.34802 0.35132 Alpha virt. eigenvalues -- 0.35482 0.35734 0.36043 0.36210 0.36459 Alpha virt. eigenvalues -- 0.36715 0.37032 0.37168 0.37637 0.38216 Alpha virt. eigenvalues -- 0.38474 0.38808 0.38841 0.39267 0.39456 Alpha virt. eigenvalues -- 0.39862 0.40062 0.40085 0.40355 0.40943 Alpha virt. eigenvalues -- 0.41066 0.41272 0.41772 0.42006 0.42422 Alpha virt. eigenvalues -- 0.42534 0.42940 0.43291 0.43367 0.43814 Alpha virt. eigenvalues -- 0.44452 0.44587 0.44895 0.45329 0.45432 Alpha virt. eigenvalues -- 0.45780 0.46008 0.46234 0.46698 0.47108 Alpha virt. eigenvalues -- 0.47257 0.47415 0.48132 0.48361 0.48454 Alpha virt. eigenvalues -- 0.49335 0.49384 0.49649 0.49984 0.50498 Alpha virt. eigenvalues -- 0.50902 0.51399 0.51723 0.52046 0.52265 Alpha virt. eigenvalues -- 0.52953 0.53260 0.53434 0.53565 0.54142 Alpha virt. eigenvalues -- 0.54487 0.54885 0.55258 0.55318 0.55600 Alpha virt. eigenvalues -- 0.56050 0.56157 0.56497 0.57047 0.57601 Alpha virt. eigenvalues -- 0.57813 0.58101 0.58240 0.58332 0.58550 Alpha virt. eigenvalues -- 0.58928 0.59546 0.60057 0.60605 0.60638 Alpha virt. eigenvalues -- 0.60998 0.61022 0.61713 0.62268 0.62378 Alpha virt. eigenvalues -- 0.62716 0.62991 0.63184 0.63614 0.63932 Alpha virt. eigenvalues -- 0.64784 0.64941 0.65019 0.65338 0.65539 Alpha virt. eigenvalues -- 0.66154 0.66488 0.66551 0.66950 0.67242 Alpha virt. eigenvalues -- 0.67680 0.67817 0.68010 0.68424 0.68898 Alpha virt. eigenvalues -- 0.69006 0.69619 0.69953 0.70323 0.70526 Alpha virt. eigenvalues -- 0.70620 0.71380 0.71743 0.72089 0.72380 Alpha virt. eigenvalues -- 0.72617 0.73006 0.73161 0.73421 0.73885 Alpha virt. eigenvalues -- 0.74336 0.74480 0.74959 0.75125 0.75417 Alpha virt. eigenvalues -- 0.75921 0.76117 0.76314 0.76638 0.76701 Alpha virt. eigenvalues -- 0.77002 0.77345 0.77851 0.78038 0.78178 Alpha virt. eigenvalues -- 0.78641 0.79331 0.79626 0.79750 0.80092 Alpha virt. eigenvalues -- 0.80265 0.80551 0.80757 0.81362 0.81806 Alpha virt. eigenvalues -- 0.82360 0.82620 0.82736 0.83477 0.83669 Alpha virt. eigenvalues -- 0.83950 0.84272 0.84694 0.85003 0.85638 Alpha virt. eigenvalues -- 0.85915 0.86293 0.86746 0.87029 0.87326 Alpha virt. eigenvalues -- 0.87887 0.88008 0.88268 0.88660 0.88894 Alpha virt. eigenvalues -- 0.89060 0.89495 0.89889 0.90317 0.90471 Alpha virt. eigenvalues -- 0.90937 0.91320 0.91467 0.91711 0.91878 Alpha virt. eigenvalues -- 0.92045 0.92608 0.92959 0.93174 0.93283 Alpha virt. eigenvalues -- 0.93869 0.94472 0.95059 0.95103 0.95349 Alpha virt. eigenvalues -- 0.95458 0.95850 0.96368 0.96759 0.97185 Alpha virt. eigenvalues -- 0.97522 0.97824 0.97962 0.98745 0.99183 Alpha virt. eigenvalues -- 0.99825 1.00336 1.00421 1.00842 1.00902 Alpha virt. eigenvalues -- 1.01255 1.01947 1.02351 1.02446 1.03295 Alpha virt. eigenvalues -- 1.03876 1.04389 1.04553 1.04972 1.05785 Alpha virt. eigenvalues -- 1.05917 1.06595 1.06840 1.07336 1.08112 Alpha virt. eigenvalues -- 1.08331 1.08811 1.09346 1.09491 1.10198 Alpha virt. eigenvalues -- 1.10863 1.11057 1.11750 1.12215 1.12504 Alpha virt. eigenvalues -- 1.13056 1.13429 1.14411 1.14649 1.15032 Alpha virt. eigenvalues -- 1.15358 1.15968 1.16651 1.17217 1.18054 Alpha virt. eigenvalues -- 1.18369 1.18686 1.19035 1.20030 1.20260 Alpha virt. eigenvalues -- 1.20421 1.20767 1.21092 1.22157 1.22259 Alpha virt. eigenvalues -- 1.22668 1.22735 1.23609 1.24023 1.25494 Alpha virt. eigenvalues -- 1.25653 1.26274 1.26792 1.27180 1.27383 Alpha virt. eigenvalues -- 1.27901 1.28054 1.28451 1.28966 1.29545 Alpha virt. eigenvalues -- 1.30673 1.30998 1.31709 1.32420 1.32797 Alpha virt. eigenvalues -- 1.33359 1.33825 1.34102 1.34620 1.35670 Alpha virt. eigenvalues -- 1.35892 1.36798 1.37016 1.37562 1.38441 Alpha virt. eigenvalues -- 1.39087 1.39530 1.40712 1.41181 1.41823 Alpha virt. eigenvalues -- 1.42123 1.42248 1.42850 1.43213 1.43370 Alpha virt. eigenvalues -- 1.43872 1.44828 1.45220 1.45397 1.45506 Alpha virt. eigenvalues -- 1.46499 1.46908 1.47088 1.47983 1.48832 Alpha virt. eigenvalues -- 1.50122 1.51094 1.51395 1.51967 1.52153 Alpha virt. eigenvalues -- 1.53162 1.53491 1.54188 1.54323 1.54462 Alpha virt. eigenvalues -- 1.55627 1.56566 1.56841 1.58110 1.58975 Alpha virt. eigenvalues -- 1.59216 1.59869 1.60529 1.61088 1.61892 Alpha virt. eigenvalues -- 1.63076 1.63284 1.64827 1.65542 1.65995 Alpha virt. eigenvalues -- 1.66397 1.67427 1.68521 1.69081 1.70048 Alpha virt. eigenvalues -- 1.70793 1.72342 1.72517 1.73194 1.73839 Alpha virt. eigenvalues -- 1.74729 1.75896 1.76343 1.76663 1.77443 Alpha virt. eigenvalues -- 1.77751 1.79022 1.79524 1.80044 1.80899 Alpha virt. eigenvalues -- 1.82472 1.83419 1.83729 1.85233 1.85715 Alpha virt. eigenvalues -- 1.87114 1.87682 1.88355 1.89474 1.90370 Alpha virt. eigenvalues -- 1.90926 1.91324 1.92040 1.92676 1.94057 Alpha virt. eigenvalues -- 1.94576 1.95000 1.96624 1.96939 1.97435 Alpha virt. eigenvalues -- 1.98258 1.99931 2.00639 2.00980 2.01595 Alpha virt. eigenvalues -- 2.02794 2.03198 2.03796 2.04481 2.06169 Alpha virt. eigenvalues -- 2.06550 2.07711 2.08091 2.08517 2.09773 Alpha virt. eigenvalues -- 2.10653 2.11301 2.12771 2.13922 2.15881 Alpha virt. eigenvalues -- 2.15913 2.16519 2.17733 2.18530 2.19745 Alpha virt. eigenvalues -- 2.21744 2.22957 2.23949 2.24916 2.25489 Alpha virt. eigenvalues -- 2.26686 2.27447 2.28584 2.29351 2.29879 Alpha virt. eigenvalues -- 2.31789 2.33151 2.33910 2.34964 2.35505 Alpha virt. eigenvalues -- 2.36764 2.37898 2.38515 2.39727 2.41576 Alpha virt. eigenvalues -- 2.42042 2.43291 2.45574 2.45875 2.46520 Alpha virt. eigenvalues -- 2.47612 2.48253 2.48909 2.49511 2.51132 Alpha virt. eigenvalues -- 2.52308 2.52807 2.54895 2.55590 2.55880 Alpha virt. eigenvalues -- 2.56960 2.57869 2.58212 2.60577 2.61737 Alpha virt. eigenvalues -- 2.62841 2.63362 2.64586 2.66055 2.66380 Alpha virt. eigenvalues -- 2.68534 2.70682 2.73667 2.74272 2.75827 Alpha virt. eigenvalues -- 2.76353 2.77016 2.78899 2.80225 2.81160 Alpha virt. eigenvalues -- 2.82705 2.84255 2.85188 2.86068 2.86590 Alpha virt. eigenvalues -- 2.87997 2.88146 2.88867 2.89235 2.89749 Alpha virt. eigenvalues -- 2.90082 2.92479 2.93069 2.93676 2.93713 Alpha virt. eigenvalues -- 2.94815 2.95326 2.95808 2.97200 2.98529 Alpha virt. eigenvalues -- 2.99032 3.00985 3.01684 3.02379 3.03757 Alpha virt. eigenvalues -- 3.06049 3.06684 3.08036 3.08242 3.09434 Alpha virt. eigenvalues -- 3.11073 3.11308 3.12393 3.12807 3.13579 Alpha virt. eigenvalues -- 3.14090 3.14375 3.15294 3.16520 3.17022 Alpha virt. eigenvalues -- 3.17761 3.18278 3.20002 3.21437 3.22478 Alpha virt. eigenvalues -- 3.22856 3.22995 3.23712 3.25851 3.26108 Alpha virt. eigenvalues -- 3.27106 3.28725 3.29227 3.30194 3.30911 Alpha virt. eigenvalues -- 3.31506 3.32417 3.32931 3.33977 3.34050 Alpha virt. eigenvalues -- 3.35118 3.35492 3.36699 3.37215 3.37930 Alpha virt. eigenvalues -- 3.38711 3.39042 3.39301 3.39803 3.41034 Alpha virt. eigenvalues -- 3.41496 3.41858 3.42153 3.42669 3.43519 Alpha virt. eigenvalues -- 3.44054 3.44619 3.45249 3.45418 3.45832 Alpha virt. eigenvalues -- 3.46473 3.47440 3.47949 3.48311 3.48763 Alpha virt. eigenvalues -- 3.48977 3.49388 3.49713 3.50858 3.51269 Alpha virt. eigenvalues -- 3.52266 3.53849 3.54801 3.55079 3.55600 Alpha virt. eigenvalues -- 3.56746 3.57159 3.57694 3.58296 3.59021 Alpha virt. eigenvalues -- 3.59385 3.59518 3.60330 3.60354 3.61750 Alpha virt. eigenvalues -- 3.61823 3.62739 3.62962 3.63742 3.64835 Alpha virt. eigenvalues -- 3.65195 3.65732 3.65838 3.65979 3.66330 Alpha virt. eigenvalues -- 3.66847 3.67674 3.68220 3.68698 3.69467 Alpha virt. eigenvalues -- 3.70062 3.70575 3.70954 3.72070 3.72928 Alpha virt. eigenvalues -- 3.73744 3.74025 3.74527 3.75742 3.76378 Alpha virt. eigenvalues -- 3.76702 3.77565 3.78192 3.78738 3.79663 Alpha virt. eigenvalues -- 3.81699 3.82200 3.82931 3.83067 3.83663 Alpha virt. eigenvalues -- 3.83930 3.85377 3.85938 3.87080 3.87684 Alpha virt. eigenvalues -- 3.88960 3.89413 3.90412 3.90924 3.91717 Alpha virt. eigenvalues -- 3.93077 3.94765 3.96069 3.96947 3.97046 Alpha virt. eigenvalues -- 3.97745 3.99276 4.00014 4.00968 4.02677 Alpha virt. eigenvalues -- 4.03548 4.04789 4.05527 4.05796 4.06176 Alpha virt. eigenvalues -- 4.06954 4.07645 4.08742 4.09952 4.11642 Alpha virt. eigenvalues -- 4.12437 4.13591 4.14758 4.15503 4.16396 Alpha virt. eigenvalues -- 4.17601 4.18775 4.20418 4.21235 4.23025 Alpha virt. eigenvalues -- 4.23927 4.25533 4.26082 4.28797 4.30798 Alpha virt. eigenvalues -- 4.37407 4.38391 4.39529 4.42616 4.49688 Alpha virt. eigenvalues -- 4.50724 4.52162 4.54380 4.55627 4.56561 Alpha virt. eigenvalues -- 4.62822 4.66993 4.67974 4.75434 4.79265 Alpha virt. eigenvalues -- 4.79807 4.80777 4.81363 4.82608 4.85291 Alpha virt. eigenvalues -- 4.86001 4.94313 5.00151 5.01765 5.01881 Alpha virt. eigenvalues -- 5.03050 5.05184 5.07052 5.07259 5.09707 Alpha virt. eigenvalues -- 5.10764 5.12803 5.13091 5.17702 5.18347 Alpha virt. eigenvalues -- 5.22246 5.24906 5.25198 5.27532 5.28035 Alpha virt. eigenvalues -- 5.31771 5.33914 5.38914 5.40521 5.45001 Alpha virt. eigenvalues -- 5.52791 5.53522 5.56532 5.63955 5.65880 Alpha virt. eigenvalues -- 5.73536 5.76565 5.91236 5.94719 6.33924 Alpha virt. eigenvalues -- 6.43995 6.48900 6.61182 6.73634 6.84366 Alpha virt. eigenvalues -- 6.99363 7.09264 7.18834 7.25393 7.49277 Alpha virt. eigenvalues -- 8.15880 8.25324 8.26841 8.27433 8.28791 Alpha virt. eigenvalues -- 8.30238 8.32235 8.32906 8.34793 8.38038 Alpha virt. eigenvalues -- 8.39328 8.42318 8.42658 8.42985 8.43363 Alpha virt. eigenvalues -- 8.47935 8.48795 8.49739 8.51091 8.51521 Alpha virt. eigenvalues -- 8.52698 8.53362 8.53654 8.54550 8.56169 Alpha virt. eigenvalues -- 8.56463 8.56615 8.58647 8.58753 8.60412 Alpha virt. eigenvalues -- 8.61810 8.65879 8.66717 8.70005 8.71248 Alpha virt. eigenvalues -- 8.71566 8.72848 8.75058 8.75278 8.76897 Alpha virt. eigenvalues -- 8.77248 8.78080 8.79016 8.79483 8.80610 Alpha virt. eigenvalues -- 8.82234 8.83586 8.88428 8.89106 8.93144 Alpha virt. eigenvalues -- 8.94452 8.97282 9.06775 9.16067 9.17467 Alpha virt. eigenvalues -- 9.19096 9.25255 9.26096 9.50717 9.55594 Alpha virt. eigenvalues -- 9.75369 9.78021 17.35294 17.77277 17.85828 Alpha virt. eigenvalues -- 23.71353 23.72732 23.87009 23.92069 23.97375 Alpha virt. eigenvalues -- 24.00175 24.01253 24.01968 24.03469 24.05094 Alpha virt. eigenvalues -- 24.06555 24.06771 24.08561 24.10875 24.14556 Alpha virt. eigenvalues -- 24.16016 24.17339 24.18334 24.20749 24.24041 Alpha virt. eigenvalues -- 24.24683 24.28067 35.60002 35.62291 35.72344 Alpha virt. eigenvalues -- 35.77063 35.86689 50.16107 66.84851 66.90315 Alpha virt. eigenvalues -- 189.38142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.586606 -0.006321 0.000018 -0.005935 -0.051586 -0.079884 2 F -0.006321 9.259538 -0.001292 -0.003188 -0.007393 0.000330 3 F 0.000018 -0.001292 9.377850 0.000013 0.000025 -0.000001 4 O -0.005935 -0.003188 0.000013 8.416722 -0.038474 0.004356 5 N -0.051586 -0.007393 0.000025 -0.038474 6.693062 0.004133 6 N -0.079884 0.000330 -0.000001 0.004356 0.004133 7.146338 7 N -0.013406 0.001894 -0.000018 0.040799 0.128750 0.001229 8 N -0.000795 0.000936 0.000095 -0.002276 0.046540 -0.000110 9 N 0.000053 -0.000000 0.000000 -0.000000 -0.000000 0.000011 10 C -0.471197 -0.113462 -0.000331 0.389260 -0.072311 -0.137464 11 C 0.404935 -0.088905 0.000676 -0.185581 -0.151163 -0.261189 12 C 0.766023 0.048648 0.002022 -0.093578 -0.730325 0.122321 13 C -0.175608 -0.047097 0.005365 -0.048471 0.164611 0.011411 14 C -0.016797 0.010504 -0.000563 0.082067 -0.015759 0.019808 15 C -1.683604 0.019350 0.000058 0.029301 -0.053240 0.244696 16 C -0.113142 0.273228 -0.026958 0.037813 0.171424 0.009389 17 C -0.049844 0.007593 -0.078207 -0.139804 0.210873 0.006832 18 C 2.182298 0.003220 -0.000001 -0.073114 -0.034362 0.049321 19 C -0.019442 -0.055273 -0.146144 0.018145 0.031161 0.001631 20 C 0.008582 -0.002213 -0.126241 0.046801 -0.042849 0.000725 21 C 0.009174 -0.016114 -0.001097 -0.020178 0.379167 0.009006 22 C -2.383556 -0.004058 -0.000001 0.014567 0.015501 0.045817 23 C -0.011018 0.046680 0.363994 0.012863 0.062377 -0.000383 24 C 0.311962 0.000161 -0.000000 -0.017748 0.000334 -0.181409 25 C -0.000867 -0.002939 -0.000024 0.026403 -0.136407 0.000024 26 C -0.260095 0.000015 -0.000000 -0.002793 -0.000620 0.038793 27 C 0.194924 -0.000006 -0.000000 0.004195 0.002064 0.108401 28 C 0.020486 0.000002 0.000000 -0.000502 -0.000068 0.006865 29 C -0.027814 -0.000007 -0.000000 0.007251 0.000699 0.025321 30 C -0.045299 0.000000 -0.000000 0.000576 0.000203 0.029047 31 C -0.013347 0.000000 -0.000000 0.000112 0.000022 0.003023 32 H -0.188554 0.024335 -0.000026 -0.011996 -0.020825 0.013562 33 H -0.054837 0.002546 0.000016 0.029010 0.029969 -0.031077 34 H -0.070449 -0.026981 -0.000323 0.008457 0.081232 0.006452 35 H 0.003040 -0.000579 0.000058 -0.015240 -0.000717 -0.011690 36 H -0.007472 0.001783 -0.000935 0.006980 0.008986 0.004868 37 H 0.007126 -0.000925 -0.000003 0.004045 -0.001477 0.009206 38 H 0.003974 0.000104 0.000103 0.104540 -0.001765 -0.001543 39 H -0.002931 -0.001173 -0.005096 0.023917 -0.003515 0.002885 40 H 0.001793 -0.017428 -0.013018 0.000134 -0.003145 -0.000056 41 H 0.000221 0.000653 -0.011680 -0.000424 -0.002200 -0.000018 42 H 0.000887 0.007494 0.000019 -0.000397 -0.044393 0.000356 43 H -0.202790 -0.000098 -0.000000 -0.000298 -0.000329 0.005018 44 H -0.000064 -0.000065 -0.000021 0.001222 0.026712 -0.000108 45 H 0.009658 0.000002 -0.000000 0.000171 -0.000024 0.007794 46 H -0.008557 -0.000008 -0.000000 0.004980 -0.000682 0.008572 47 H 0.000271 -0.000000 0.000000 -0.000006 0.000002 -0.000410 48 H 0.001303 0.000000 0.000000 -0.000127 0.000009 -0.000781 7 8 9 10 11 12 1 S -0.013406 -0.000795 0.000053 -0.471197 0.404935 0.766023 2 F 0.001894 0.000936 -0.000000 -0.113462 -0.088905 0.048648 3 F -0.000018 0.000095 0.000000 -0.000331 0.000676 0.002022 4 O 0.040799 -0.002276 -0.000000 0.389260 -0.185581 -0.093578 5 N 0.128750 0.046540 -0.000000 -0.072311 -0.151163 -0.730325 6 N 0.001229 -0.000110 0.000011 -0.137464 -0.261189 0.122321 7 N 7.226182 -0.019250 -0.000000 -0.142415 -0.113794 -0.374738 8 N -0.019250 6.990285 -0.000000 0.005992 0.005780 0.031565 9 N -0.000000 -0.000000 6.974197 -0.000008 0.000017 0.000001 10 C -0.142415 0.005992 -0.000008 13.660740 -1.555826 -2.707614 11 C -0.113794 0.005780 0.000017 -1.555826 8.613016 0.769943 12 C -0.374738 0.031565 0.000001 -2.707614 0.769943 13.511461 13 C 0.157526 -0.019904 -0.000001 2.215809 -1.639353 -2.213153 14 C -0.027335 0.000747 0.000001 0.137393 -0.448377 -0.041148 15 C -0.016760 0.003175 -0.000003 -1.687502 0.780559 0.067636 16 C 0.103083 0.005183 -0.000000 -0.537053 -0.659428 -0.834505 17 C 0.168772 0.006356 0.000000 -1.145779 -0.170578 -1.605593 18 C -0.023057 -0.000740 -0.001759 -0.752427 0.569969 0.547454 19 C 0.001995 -0.000033 0.000000 -0.916472 0.197841 0.048377 20 C -0.005765 0.005750 0.000000 -0.076848 0.409207 0.310555 21 C -0.097415 0.139983 -0.000000 -0.173914 -0.048524 -0.325840 22 C 0.017811 0.000249 0.000081 0.415362 -0.495634 -0.471995 23 C 0.043526 -0.001544 -0.000000 -0.526649 -0.210614 -0.379534 24 C -0.005573 -0.000049 0.029427 -0.073791 0.078151 0.015496 25 C 0.417252 0.257460 -0.000000 0.037382 -0.000524 -0.174733 26 C -0.000034 -0.000016 0.003715 -0.029652 -0.016936 0.015155 27 C 0.001194 -0.000029 -0.008694 0.028853 -0.023968 0.025047 28 C -0.000387 -0.000004 -0.029421 -0.007170 0.000274 0.006055 29 C 0.002864 0.000010 -0.011079 0.065894 -0.030087 -0.036348 30 C 0.000421 -0.000000 0.509783 0.015008 -0.015508 -0.004455 31 C 0.000073 0.000000 -0.158224 0.003437 -0.005119 -0.001407 32 H 0.007822 0.000699 0.000000 -0.550509 0.375852 0.139136 33 H 0.018937 0.010847 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0.001303 2 F -0.000098 -0.000065 0.000002 -0.000008 -0.000000 0.000000 3 F -0.000000 -0.000021 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000298 0.001222 0.000171 0.004980 -0.000006 -0.000127 5 N -0.000329 0.026712 -0.000024 -0.000682 0.000002 0.000009 6 N 0.005018 -0.000108 0.007794 0.008572 -0.000410 -0.000781 7 N 0.000021 -0.044034 0.000047 -0.001028 -0.000004 -0.000012 8 N -0.000007 -0.020755 -0.000000 -0.000036 -0.000000 0.000001 9 N -0.000013 -0.000000 -0.000045 -0.000339 -0.000258 0.000302 10 C 0.010461 0.013110 -0.002966 0.031502 0.000083 -0.002245 11 C -0.005991 0.000782 -0.002703 -0.012290 0.000176 0.000683 12 C -0.014314 -0.010500 0.004058 -0.011736 -0.000151 0.000852 13 C 0.005962 0.003144 -0.000615 0.009417 0.000022 -0.000430 14 C -0.008314 0.000429 0.000447 0.003035 0.000029 0.000353 15 C -0.007902 0.000568 -0.003653 -0.021915 0.001147 0.004352 16 C 0.002205 0.001407 -0.000084 -0.000297 0.000005 -0.000003 17 C 0.000356 0.001215 -0.000108 -0.002068 -0.000002 -0.000004 18 C -0.182836 -0.000517 0.008610 -0.026319 -0.002614 -0.000674 19 C -0.000005 0.001372 0.000010 -0.000276 0.000000 0.000007 20 C 0.000010 -0.001383 -0.000009 -0.001231 -0.000000 0.000029 21 C -0.000529 -0.024772 0.000081 -0.000426 -0.000003 0.000012 22 C 0.581717 0.000000 -0.034522 0.008748 0.009629 -0.000633 23 C 0.000046 -0.000657 -0.000001 -0.000040 0.000000 -0.000002 24 C -0.066209 0.000054 -0.079517 -0.138008 0.035538 0.038465 25 C 0.000068 0.422270 0.000008 0.000181 0.000000 -0.000014 26 C 0.094062 -0.000048 0.401252 -0.005104 -0.004652 -0.000696 27 C -0.021433 -0.000107 0.010892 0.414142 -0.007789 -0.018351 28 C -0.037155 0.000008 0.062679 -0.018490 0.372338 0.021156 29 C 0.016241 0.000051 -0.023652 0.129805 0.018907 0.376933 30 C 0.012675 0.000003 -0.005829 0.003809 -0.011336 -0.010941 31 C 0.001736 0.000000 0.018683 0.018597 -0.085196 -0.083292 32 H 0.010345 -0.000034 -0.000734 -0.001647 0.000020 0.000016 33 H -0.004689 -0.003065 -0.000238 -0.001069 -0.000007 -0.000106 34 H 0.004324 0.002604 -0.000503 0.000160 0.000018 0.000004 35 H -0.000244 -0.000042 0.000089 -0.004547 -0.000011 0.000183 36 H -0.000195 -0.000007 -0.000011 0.000059 0.000000 -0.000008 37 H -0.001245 0.000023 0.000496 0.001445 -0.000014 -0.000015 38 H -0.000215 -0.004419 0.000095 -0.005017 -0.000012 0.000210 39 H 0.000043 -0.000486 -0.000002 0.000634 0.000000 -0.000027 40 H -0.000004 -0.000010 0.000000 0.000001 0.000000 0.000000 41 H 0.000002 0.000123 -0.000000 -0.000019 0.000000 0.000001 42 H -0.000113 0.000803 0.000013 -0.000027 -0.000001 0.000000 43 H 0.831198 0.000003 -0.043806 -0.000396 0.002220 -0.000361 44 H 0.000003 0.619793 -0.000001 0.000076 0.000000 -0.000003 45 H -0.043806 -0.000001 0.681787 -0.000959 -0.012693 0.001822 46 H -0.000396 0.000076 -0.000959 0.672640 0.001743 -0.014424 47 H 0.002220 0.000000 -0.012693 0.001743 0.610546 -0.000598 48 H -0.000361 -0.000003 0.001822 -0.014424 -0.000598 0.607916 Mulliken charges: 1 1 S -0.548123 2 F -0.313492 3 F -0.338333 4 O -0.654570 5 N 0.355771 6 N -0.241420 7 N -0.492074 8 N -0.444677 9 N -0.307745 10 C 0.401702 11 C 0.123352 12 C -0.292653 13 C 0.253554 14 C -0.350729 15 C 0.999122 16 C 0.159544 17 C 0.017899 18 C -0.041276 19 C 0.032220 20 C -0.254290 21 C 0.353799 22 C 0.544791 23 C -0.240022 24 C 0.821574 25 C 0.261307 26 C -0.181674 27 C -0.070185 28 C -0.403221 29 C -0.469332 30 C 0.790328 31 C -0.678117 32 H 0.045231 33 H 0.126326 34 H 0.068599 35 H 0.039603 36 H 0.027705 37 H 0.048627 38 H 0.493283 39 H 0.041817 40 H 0.068078 41 H 0.063624 42 H 0.024387 43 H 0.020775 44 H 0.015324 45 H 0.003982 46 H -0.032594 47 H 0.073061 48 H 0.079141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.548123 2 F -0.313492 3 F -0.338333 4 O -0.161287 5 N 0.355771 6 N -0.241420 7 N -0.492074 8 N -0.444677 9 N -0.307745 10 C 0.401702 11 C 0.168584 12 C -0.097728 13 C 0.253554 14 C -0.234793 15 C 0.999122 16 C 0.159544 17 C 0.059717 18 C -0.041276 19 C 0.100298 20 C -0.190666 21 C 0.378186 22 C 0.565566 23 C -0.240022 24 C 0.821574 25 C 0.276631 26 C -0.177692 27 C -0.102779 28 C -0.330160 29 C -0.390192 30 C 0.790328 31 C -0.678117 Electronic spatial extent (au): = 17609.2660 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6230 Y= -3.9290 Z= 5.9273 Tot= 9.0658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.0059 YY= -196.3900 ZZ= -170.5788 XY= -6.4551 XZ= 27.8227 YZ= -6.4333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3477 YY= 15.2682 ZZ= 41.0794 XY= -6.4551 XZ= 27.8227 YZ= -6.4333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -664.4876 YYY= -2.6192 ZZZ= -31.6226 XYY= 16.0657 XXY= -155.9143 XXZ= 254.3024 XZZ= -29.7712 YZZ= 13.6145 YYZ= -36.2258 XYZ= 29.4855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27594.0298 YYYY= -3242.9410 ZZZZ= -2008.1607 XXXY= -900.5153 XXXZ= 1781.7028 YYYX= 380.2779 YYYZ= 19.7093 ZZZX= 53.5756 ZZZY= 146.0528 XXYY= -4120.2703 XXZZ= -3565.6154 YYZZ= -860.0145 XXYZ= 99.7984 YYXZ= 73.0005 ZZXY= -67.2183 N-N= 3.075234771188D+03 E-N=-1.035849078089D+04 KE= 1.789434891432D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\01-Jul-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=acetonitrile)\\Ravuconazole_Conformer3D_ COMPOUND_CID_467825_B3LYP_opt_acetonitrile_UV\\0,1\S,0,0.764201,-1.779 802,2.571936\F,0,-3.577693,-1.139208,1.743114\F,0,-7.049518,-1.127862, -1.420462\O,0,-0.882469,0.274162,-1.279909\N,0,-2.122124,2.064591,0.71 2164\N,0,1.5515,-1.02074,0.240376\N,0,-1.799244,2.770889,-0.407744\N,0 ,-3.447468,3.818505,0.734399\N,0,8.667866,0.997762,-1.656626\C,0,-1.57 3647,-0.217557,-0.146181\C,0,-0.893207,-1.575611,0.259521\C,0,-1.44306 ,0.809676,1.014518\C,0,-3.058494,-0.466915,-0.48149\C,0,-0.817698,-2.5 46684,-0.933204\C,0,0.479824,-1.401655,0.870029\C,0,-3.987531,-0.91085 6,0.464961\C,0,-3.547703,-0.259431,-1.777332\C,0,2.66598,-0.992367,1.0 62385\C,0,-5.327032,-1.140552,0.184224\C,0,-4.884655,-0.475832,-2.1114 47\C,0,-3.105021,2.705782,1.373428\C,0,2.426221,-1.373313,2.36154\C,0, -5.752034,-0.912989,-1.119042\C,0,3.961032,-0.571659,0.497263\C,0,-2.6 25297,3.807668,-0.347718\C,0,5.140659,-0.577554,1.264735\C,0,4.032656, -0.150469,-0.843008\C,0,6.350615,-0.175568,0.717261\C,0,5.237879,0.253 486,-1.401958\C,0,6.408405,0.24429,-0.624111\C,0,7.654304,0.659642,-1. 193581\H,0,-1.532781,-2.017346,1.027974\H,0,-0.384594,1.023917,1.17502 4\H,0,-1.874204,0.421607,1.936216\H,0,-0.168682,-2.145071,-1.71238\H,0 ,-1.810727,-2.717976,-1.355547\H,0,-0.414593,-3.508374,-0.604824\H,0,- 1.072617,1.231537,-1.347329\H,0,-2.850942,0.073846,-2.536593\H,0,-6.00 7275,-1.482876,0.954269\H,0,-5.250595,-0.311709,-3.118332\H,0,-3.52683 ,2.336757,2.297461\H,0,3.115725,-1.435887,3.190228\H,0,-2.626792,4.576 576,-1.107823\H,0,5.12012,-0.901443,2.29938\H,0,3.127978,-0.143628,-1. 438543\H,0,7.252034,-0.185682,1.319902\H,0,5.279125,0.576734,-2.436346 \\Version=ES64L-G16RevA.03\HF=-1795.8699809\RMSD=5.004e-09\PG=C01 [X(C 22H17F2N5O1S1)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 1 days 5 hours 42 minutes 43.8 seconds. Elapsed time: 0 days 7 hours 26 minutes 7.6 seconds. File lengths (MBytes): RWF= 5042 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 04:16:42 2023.