Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3591.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= 3593. 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_n-hexane_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=142,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_n-hexane_UV ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7519 -1.80117 2.57366 F -3.57182 -1.08844 1.76208 F -7.05576 -1.11434 -1.38815 O -0.88149 0.24894 -1.29883 N -2.09769 2.06116 0.69343 N 1.54545 -1.03131 0.24703 N -1.78091 2.76322 -0.43009 N -3.42926 3.81126 0.71403 N 8.64419 1.04318 -1.64208 C -1.56709 -0.22679 -0.15814 C -0.89588 -1.5885 0.25227 C -1.41777 0.80771 0.99375 C -3.05646 -0.46786 -0.4792 C -0.81385 -2.55512 -0.94346 C 0.47376 -1.41775 0.86946 C -3.98525 -0.88365 0.47932 C -3.54906 -0.28356 -1.77716 C 2.65725 -1.00242 1.07129 C -5.32767 -1.10773 0.20904 C -4.88888 -0.49566 -2.10093 C -3.08233 2.70324 1.3544 C 2.4146 -1.38745 2.36853 C -5.75733 -0.90431 -1.09702 C 3.95018 -0.573 0.5076 C -2.61016 3.79793 -0.3696 C 5.13849 -0.61679 1.25871 C 4.00794 -0.10375 -0.81667 C 6.34463 -0.2025 0.7116 C 5.21008 0.31239 -1.3738 C 6.39032 0.26728 -0.61293 C 7.63347 0.69528 -1.1814 H -1.54225 -2.02767 1.0174 H -0.35561 1.0184 1.13429 H -1.8359 0.42565 1.92426 H -0.15723 -2.14793 -1.71296 H -1.80388 -2.72114 -1.37511 H -0.41503 -3.51942 -0.61708 H -1.04949 1.21016 -1.36628 H -2.8495 0.02723 -2.54351 H -6.00813 -1.42782 0.98835 H -5.25893 -0.3498 -3.10912 H -3.50192 2.3369 2.28067 H 3.10267 -1.44693 3.19862 H -2.61609 4.56491 -1.1314 H 5.12737 -0.98332 2.27962 H 3.09439 -0.07003 -1.39806 H 7.25471 -0.24189 1.30014 H 5.24281 0.674 -2.39583 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751896 -1.801166 2.573663 2 9 0 -3.571815 -1.088435 1.762076 3 9 0 -7.055757 -1.114343 -1.388152 4 8 0 -0.881494 0.248938 -1.298829 5 7 0 -2.097692 2.061156 0.693433 6 7 0 1.545449 -1.031315 0.247031 7 7 0 -1.780914 2.763221 -0.430089 8 7 0 -3.429260 3.811264 0.714030 9 7 0 8.644186 1.043182 -1.642081 10 6 0 -1.567086 -0.226789 -0.158138 11 6 0 -0.895876 -1.588495 0.252274 12 6 0 -1.417773 0.807711 0.993753 13 6 0 -3.056457 -0.467855 -0.479197 14 6 0 -0.813847 -2.555119 -0.943456 15 6 0 0.473756 -1.417745 0.869463 16 6 0 -3.985252 -0.883653 0.479317 17 6 0 -3.549057 -0.283558 -1.777164 18 6 0 2.657254 -1.002424 1.071294 19 6 0 -5.327668 -1.107728 0.209037 20 6 0 -4.888878 -0.495664 -2.100926 21 6 0 -3.082332 2.703243 1.354402 22 6 0 2.414602 -1.387451 2.368534 23 6 0 -5.757332 -0.904310 -1.097024 24 6 0 3.950183 -0.573004 0.507601 25 6 0 -2.610160 3.797929 -0.369597 26 6 0 5.138486 -0.616789 1.258709 27 6 0 4.007941 -0.103751 -0.816665 28 6 0 6.344633 -0.202500 0.711602 29 6 0 5.210079 0.312394 -1.373802 30 6 0 6.390325 0.267284 -0.612928 31 6 0 7.633465 0.695276 -1.181395 32 1 0 -1.542248 -2.027674 1.017398 33 1 0 -0.355613 1.018404 1.134294 34 1 0 -1.835897 0.425653 1.924260 35 1 0 -0.157225 -2.147935 -1.712958 36 1 0 -1.803882 -2.721144 -1.375110 37 1 0 -0.415029 -3.519416 -0.617077 38 1 0 -1.049490 1.210155 -1.366277 39 1 0 -2.849500 0.027234 -2.543513 40 1 0 -6.008127 -1.427818 0.988354 41 1 0 -5.258934 -0.349804 -3.109121 42 1 0 -3.501920 2.336901 2.280672 43 1 0 3.102669 -1.446925 3.198616 44 1 0 -2.616086 4.564914 -1.131401 45 1 0 5.127371 -0.983317 2.279622 46 1 0 3.094391 -0.070025 -1.398062 47 1 0 7.254708 -0.241889 1.300140 48 1 0 5.242807 0.673995 -2.395834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456583 0.000000 3 F 8.782206 4.697069 0.000000 4 O 4.676225 4.289001 6.323610 0.000000 5 N 5.154896 3.637988 6.244934 2.955060 0.000000 6 N 2.575968 5.337135 8.755653 3.149410 4.799492 7 N 6.022564 4.779976 6.616446 2.808075 1.362184 8 N 7.241524 5.012561 6.467786 4.820050 2.199176 9 N 9.388879 12.859345 15.849530 9.564895 11.039875 10 C 3.913959 2.906647 5.694400 1.413339 2.498281 11 C 2.854685 3.112910 6.392179 2.404639 3.867678 12 C 3.742969 2.970789 6.415187 2.419867 1.457260 13 C 5.059765 2.382020 4.151933 2.432294 2.947912 14 C 3.923025 4.132487 6.421451 2.827296 5.063364 15 C 1.768805 4.155941 7.866540 3.052216 4.329675 16 C 5.260103 1.363208 3.601202 3.752050 3.504373 17 C 6.303255 3.629678 3.624704 2.761928 3.702431 18 C 2.554504 6.267845 10.020179 4.439158 5.669022 19 C 6.559986 2.344210 2.353157 4.886989 4.550737 20 C 7.441401 4.124175 2.363509 4.154145 4.704943 21 C 6.039669 3.844816 6.154971 4.231659 1.348581 22 C 1.725639 6.024483 10.191907 5.195341 5.921119 23 C 7.526509 3.603448 1.347137 5.014429 5.039116 24 C 4.000754 7.643287 11.181129 5.223397 6.599252 25 C 7.163523 5.417136 6.703074 4.055502 2.099771 26 C 4.730119 8.737572 12.488114 6.597776 7.736485 27 C 4.997737 8.066735 11.124446 4.925794 6.651765 28 C 6.107513 10.011210 13.594516 7.514156 8.740556 29 C 6.318624 9.429619 12.348543 6.092365 7.793276 30 C 6.798877 10.330675 13.539091 7.304119 8.773311 31 C 8.227313 11.721943 14.801713 8.527458 10.003801 32 H 2.781432 2.357087 6.084376 3.314282 4.139082 33 H 3.353854 3.895746 7.470159 2.605517 2.077626 34 H 3.475215 2.309151 6.371075 3.366068 2.063575 35 H 4.395665 4.985762 6.983091 2.537926 5.222315 36 H 4.792825 3.953892 5.492192 3.110949 5.218773 37 H 3.807219 4.640618 7.104801 3.857832 5.974243 38 H 5.276000 4.629496 6.440420 0.978116 2.462790 39 H 6.519094 4.506057 4.508953 2.339111 3.896136 40 H 6.953453 2.578651 2.616023 5.858761 5.248945 41 H 8.398248 5.207735 2.602850 4.774686 5.501418 42 H 5.941750 3.465076 6.164504 4.902963 2.137105 43 H 2.458086 6.836732 11.150904 6.243118 6.754726 44 H 8.099245 6.422303 7.213221 4.654513 3.141267 45 H 4.460955 8.715202 12.723928 7.101424 7.999147 46 H 4.925315 7.447277 10.203735 3.989893 5.989492 47 H 6.807332 10.869389 14.586895 8.555310 9.650881 48 H 7.140771 9.904137 12.468691 6.236277 8.083979 6 7 8 9 10 6 N 0.000000 7 N 5.091334 0.000000 8 N 6.958189 2.263724 0.000000 9 N 7.633109 10.635326 12.608792 0.000000 10 C 3.240262 3.009957 4.531472 10.396393 0.000000 11 C 2.504106 4.492922 5.982362 10.076065 1.572642 12 C 3.566552 2.446061 3.625694 10.404138 1.555422 13 C 4.692807 3.474086 4.457985 11.854981 1.542536 14 C 3.050494 5.429872 7.079440 10.143482 2.570061 15 C 1.298182 4.924718 6.526885 8.894939 2.576699 16 C 5.537546 4.357272 4.733547 12.950511 2.585604 17 C 5.532675 3.771446 4.794577 12.265955 2.559820 18 C 1.384325 6.010954 7.768197 6.884059 4.467456 19 C 6.873647 5.288874 5.296740 14.257130 3.879800 20 C 6.870254 4.803277 5.348279 13.628001 3.857593 21 C 6.048930 2.209456 1.325951 12.216625 3.628889 22 C 2.320137 6.531671 7.994670 7.797482 4.856444 23 C 7.426522 5.450457 5.562057 14.542817 4.347264 24 C 2.461847 6.697397 8.586070 5.409885 5.568063 25 C 6.400853 1.327377 1.358437 11.656249 4.163061 26 C 3.755694 7.883819 9.659741 4.843554 6.864711 27 C 2.838255 6.471461 8.542970 4.846807 5.615133 28 C 4.892334 8.724877 10.565950 3.518450 7.959418 29 C 4.226366 7.468007 9.551927 3.521238 6.906412 30 C 5.089078 8.545892 10.523538 2.596356 7.985695 31 C 6.487330 9.668060 11.648429 1.163970 9.303085 32 H 3.334677 5.010475 6.143781 10.966605 2.150741 33 H 2.933022 2.742839 4.174206 9.418347 2.165307 34 H 4.045906 3.318163 3.932661 11.087483 2.198709 35 H 2.826216 5.329313 7.218624 9.362323 2.845343 36 H 4.087161 5.565236 7.048313 11.108715 2.785480 37 H 3.283413 6.432117 8.037183 10.194965 3.518416 38 H 3.789546 1.955363 4.093501 9.699036 1.947386 39 H 5.312555 3.618572 5.026588 11.573657 2.720134 40 H 7.600216 6.119323 5.845835 15.090239 4.741282 41 H 7.617601 5.381892 5.939586 14.049532 4.727914 42 H 6.399727 3.239110 2.152532 12.829247 4.032851 43 H 3.362963 7.398798 8.745731 7.767972 5.879043 44 H 7.108884 2.106050 2.152872 11.809196 5.000806 45 H 4.118725 8.312850 9.932523 5.643974 7.164549 46 H 2.455531 5.721263 7.879299 5.665598 4.826112 47 H 5.858999 9.678163 11.441973 3.498388 8.941524 48 H 4.854202 7.586941 9.732341 3.503401 7.224496 11 12 13 14 15 11 C 0.000000 12 C 2.562025 0.000000 13 C 2.541455 2.545965 0.000000 14 C 1.539760 3.927611 3.098630 0.000000 15 C 1.511942 2.923352 3.896611 2.497642 0.000000 16 C 3.176884 3.117259 1.397962 3.856928 4.507796 17 C 3.586203 3.662133 1.400478 3.651908 4.947124 18 C 3.693102 4.459646 5.944433 4.303327 2.231791 19 C 4.458003 4.424021 2.457947 4.878295 5.847118 20 C 4.761921 4.829534 2.447150 4.710305 6.199297 21 C 4.941082 2.548306 3.663143 6.170620 5.464748 22 C 3.934239 4.625566 6.236002 4.770284 2.452553 23 C 5.091411 5.112156 2.804805 5.214096 6.554170 24 C 4.957893 5.563962 7.076569 5.360068 3.595842 25 C 5.686744 3.495985 4.290467 6.627011 6.184583 26 C 6.194405 6.714457 8.378520 6.636032 4.748973 27 C 5.233977 5.791956 7.081820 5.410630 4.130384 28 C 7.386267 7.832949 9.479921 7.714783 5.997411 29 C 6.598499 7.055429 8.351331 6.685470 5.518911 30 C 7.568435 7.989986 9.476286 7.744372 6.327922 31 C 8.945428 9.309609 10.775917 9.054212 7.741596 32 H 1.093659 2.838214 2.639254 2.157247 2.111438 33 H 2.804597 1.091937 3.479494 4.158977 2.587047 34 H 2.781361 1.089330 2.839847 4.260679 3.137708 35 H 2.172721 4.201322 3.570768 1.090452 2.756848 36 H 2.180768 4.267717 2.729270 1.092730 3.453200 37 H 2.171507 4.724859 4.038338 1.093365 2.723373 38 H 3.236626 2.422258 2.762344 3.796260 3.771561 39 H 3.774076 3.895027 2.132919 3.656858 4.977992 40 H 5.167470 5.105778 3.433306 5.655373 6.482981 41 H 5.645317 5.738287 3.432396 5.414085 7.059275 42 H 5.129776 2.887603 3.960047 6.446130 5.647555 43 H 4.968836 5.511733 7.240146 5.807233 3.512405 44 H 6.537440 4.479822 5.093924 7.346990 7.024442 45 H 6.384034 6.906530 8.651695 6.939515 4.881947 46 H 4.577291 5.181778 6.231815 4.653674 3.718299 47 H 8.327268 8.741136 10.466003 8.688287 6.895609 48 H 7.057958 7.474658 8.593899 7.015671 6.146657 16 17 18 19 20 16 C 0.000000 17 C 2.375308 0.000000 18 C 6.669890 6.866497 0.000000 19 C 1.387567 2.790646 8.032033 0.000000 20 C 2.761291 1.394608 8.201457 2.429627 0.000000 21 C 3.800903 4.352645 6.837760 4.569124 5.043402 22 C 6.691867 7.346470 1.374757 8.042662 8.608843 23 C 2.371823 2.392572 8.690022 1.389887 1.388893 24 C 7.941564 7.844905 1.474387 9.298042 9.216257 25 C 4.952650 4.418292 7.270846 5.637831 5.159942 26 C 9.160855 9.208744 2.518005 10.530110 10.575909 27 C 8.135045 7.619915 2.489248 9.445297 8.997572 28 C 10.354924 10.202236 3.790253 11.718132 11.583956 29 C 9.456146 8.788647 3.771493 10.750174 10.157293 30 C 10.496202 10.022484 4.287724 11.826988 11.402484 31 C 11.842532 11.241079 5.720093 13.159601 12.612413 32 H 2.750742 3.857305 4.323177 3.978587 4.823995 33 H 4.149831 4.513289 3.628372 5.486152 5.771442 34 H 2.902046 4.139860 4.791175 4.181592 5.135333 35 H 4.588929 3.870988 4.121353 5.613339 5.026834 36 H 3.402006 3.024749 5.370347 4.186849 3.872566 37 H 4.571194 4.651743 4.315642 5.534684 5.600019 38 H 4.050796 2.940721 4.957541 5.114392 4.265024 39 H 3.355167 1.083172 6.667186 3.873756 2.151364 40 H 2.155750 3.873557 8.676213 1.082967 3.415447 41 H 3.845016 2.168450 8.975958 3.404313 1.083824 42 H 3.721620 4.830638 7.109790 4.414804 5.398655 43 H 7.612522 8.387924 2.218440 8.951157 9.636123 44 H 5.844306 4.979470 7.978423 6.428710 5.631608 45 H 9.289291 9.603519 2.749891 10.658829 10.943137 46 H 7.369389 6.657681 2.675477 8.636589 8.025445 47 H 11.288149 11.233560 4.665551 12.659240 12.613419 48 H 9.790293 8.865469 4.638582 11.031538 10.203240 21 22 23 24 25 21 C 0.000000 22 C 6.926653 0.000000 23 C 5.116596 8.889546 0.000000 24 C 7.804302 2.546449 9.844818 0.000000 25 C 2.096057 7.722290 5.704813 7.931748 0.000000 26 C 8.866432 3.040588 11.151278 1.406465 9.065464 27 C 7.928727 3.785777 9.802043 1.406135 7.695599 28 C 9.885555 4.426587 12.256477 2.431518 9.867155 29 C 9.051151 4.970839 11.038165 2.431243 8.620529 30 C 9.976749 5.237713 12.213622 2.813532 9.671266 31 C 11.193324 6.646524 13.486261 4.245917 10.733933 32 H 4.986683 4.229907 4.847645 5.704626 6.082914 33 H 3.212807 3.871121 6.152575 4.633055 3.882065 34 H 2.658149 4.642356 5.125877 6.040113 4.151326 35 H 6.441962 4.883770 5.769504 4.927686 6.570754 36 H 6.205533 5.795620 4.359815 6.424046 6.645258 37 H 7.051434 4.633137 5.967355 5.385287 7.643519 38 H 3.709967 5.718068 5.167904 5.629192 3.182080 39 H 4.733812 7.337596 3.378697 7.476983 4.359052 40 H 5.075424 8.535156 2.164662 10.006486 6.379549 41 H 5.829385 9.484965 2.145789 9.896380 5.632467 42 H 1.080850 6.991692 5.196264 8.194215 3.154959 43 H 7.673282 1.079819 9.861368 2.953571 8.536806 44 H 3.140449 8.543302 6.307220 8.497083 1.081040 45 H 9.046877 2.744147 11.396699 2.166607 9.473545 46 H 7.308829 4.047835 8.896047 2.148702 6.968552 47 H 10.748541 5.087279 13.247580 3.414329 10.789985 48 H 9.353612 5.911642 11.188432 3.414062 8.691012 26 27 28 29 30 26 C 0.000000 27 C 2.418371 0.000000 28 C 1.387715 2.793829 0.000000 29 C 2.792601 1.388782 2.429246 0.000000 30 C 2.419031 2.419696 1.406117 1.404971 0.000000 31 C 3.728343 3.730402 2.459782 2.460979 1.432386 32 H 6.832352 6.153850 8.101090 7.535760 8.417274 33 H 5.733625 4.909794 6.823677 6.145399 7.008898 34 H 7.083196 6.476371 8.293744 7.780477 8.610060 35 H 6.262569 4.725530 7.206758 5.914068 7.064967 36 H 7.717628 6.398429 8.780446 7.641859 8.755378 37 H 6.541051 5.591893 7.645937 6.848156 7.787937 38 H 6.965581 5.254144 7.809368 6.323625 7.537068 39 H 8.870151 7.072740 9.756056 8.149009 9.442412 40 H 11.179349 10.263180 12.416468 11.595528 12.615827 41 H 11.280761 9.549391 12.217299 10.632501 11.929669 42 H 9.188325 8.482234 10.289079 9.661922 10.512504 43 H 2.932050 4.329678 4.271319 5.333234 5.317430 44 H 9.627879 8.110069 10.315977 8.910193 9.992691 45 H 1.084772 3.407896 2.133094 3.877269 3.394982 46 H 3.396426 1.083390 3.877152 2.150109 3.404907 47 H 2.149573 3.878330 1.084511 3.411408 2.160149 48 H 3.877201 2.150246 3.411513 1.084609 2.158927 31 32 33 34 35 31 C 0.000000 32 H 9.820532 0.000000 33 H 8.324193 3.271140 0.000000 34 H 9.969283 2.632003 1.779506 0.000000 35 H 8.310310 3.063918 4.262852 4.761371 0.000000 36 H 10.038574 2.504685 4.730625 4.559517 1.776004 37 H 9.102765 2.483430 4.864426 4.903145 1.774367 38 H 8.700172 4.050710 2.602132 3.472969 3.491861 39 H 10.592176 4.314121 4.552818 4.598600 3.559428 40 H 13.975277 4.506079 6.160862 4.660341 6.484498 41 H 13.077548 5.801479 6.627301 6.136240 5.586589 42 H 11.776147 4.948302 3.598870 2.560377 6.873850 43 H 6.655947 5.164323 4.722180 5.433228 5.936487 44 H 10.955816 7.016600 4.777117 5.203772 7.172625 45 H 4.590950 6.867875 5.948258 7.113268 6.724878 46 H 4.608234 5.582585 4.415884 5.965841 3.871676 47 H 2.679506 8.980835 7.715752 9.136424 8.224872 48 H 2.681522 8.061398 6.627422 8.296562 6.131065 36 37 38 39 40 36 H 0.000000 37 H 1.772220 0.000000 38 H 4.003036 4.830392 0.000000 39 H 3.164185 4.713442 2.454633 0.000000 40 H 4.993429 6.183440 6.090260 4.956630 0.000000 41 H 4.535133 6.302392 4.815641 2.503486 4.302639 42 H 6.467758 7.226499 4.536982 5.388226 4.703644 43 H 6.827653 5.588285 6.718538 8.400804 9.375085 44 H 7.335238 8.394377 3.709959 4.758054 7.205008 45 H 8.026168 6.748397 7.500501 9.376263 11.218925 46 H 5.569743 4.982395 4.337237 6.054036 9.507598 47 H 9.765333 8.558199 8.841828 10.813932 13.319401 48 H 7.888262 7.263593 6.398473 8.119455 11.935404 41 42 43 44 45 41 H 0.000000 42 H 6.273384 0.000000 43 H 10.531269 7.666848 0.000000 44 H 5.920344 4.170250 9.359242 0.000000 45 H 11.718158 9.246000 2.271321 10.118254 0.000000 46 H 8.531356 7.927023 4.798476 7.359573 4.300287 47 H 13.268175 11.104803 4.721838 11.245013 2.456555 48 H 10.575609 10.055109 6.354240 8.860036 4.961844 46 47 48 46 H 0.000000 47 H 4.961660 0.000000 48 H 2.482903 4.306601 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): 0.2694282 0.0623816 0.0590898 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 3077.6562275218 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.41D-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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 995. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.85835096 A.U. after 16 cycles NFock= 16 Conv=0.33D-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 0.13580876D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2510 995. 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 6 was old state 4 New state 7 was old state 8 New state 8 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 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 136 NMult 120 NNew 16 Iteration 7 Dimension 140 NMult 136 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 -2.2589 -0.7451 1.1613 7.0065 0.6918 2 -0.7527 -0.0129 -0.2043 0.6085 0.0665 3 0.8299 0.1472 -0.1107 0.7227 0.0833 4 -0.5441 -0.0006 -0.0665 0.3004 0.0351 5 -0.5629 -0.0714 0.0622 0.3259 0.0386 6 0.1031 -0.1036 0.2208 0.0701 0.0087 7 -0.6879 -0.1283 0.1860 0.5243 0.0654 8 -0.0181 -0.0728 0.0604 0.0093 0.0012 9 -0.6090 -0.3125 0.5549 0.7765 0.0991 10 -0.3050 -0.0881 0.3642 0.2334 0.0300 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3343 0.1102 -0.1720 0.1535 0.6909 2 0.1229 0.0019 0.0338 0.0163 0.0661 3 -0.1433 -0.0256 0.0189 0.0216 0.0831 4 0.0955 0.0000 0.0126 0.0093 0.0352 5 0.1000 0.0122 -0.0111 0.0103 0.0386 6 -0.0190 0.0187 -0.0415 0.0024 0.0087 7 0.1287 0.0243 -0.0347 0.0184 0.0654 8 0.0046 0.0106 -0.0120 0.0003 0.0010 9 0.1164 0.0604 -0.1056 0.0283 0.0987 10 0.0585 0.0168 -0.0714 0.0088 0.0305 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1247 1.5172 1.2038 2 -0.1849 0.5578 0.4382 3 0.1871 -0.4840 -0.4936 4 -0.1948 0.7171 0.4373 5 0.1914 0.4131 0.3015 6 -0.0578 0.0549 0.0965 7 -0.0924 0.7132 0.5094 8 -0.2294 0.2923 0.3477 9 -0.1111 1.7463 0.7523 10 -0.0013 0.5331 0.4061 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.1777 -0.3234 -0.5519 0.6853 -1.1409 0.3283 2 0.8173 -0.0542 0.1930 0.0145 -0.0772 -0.1651 3 -1.2071 0.0952 -0.0508 -0.1610 0.4140 0.0199 4 -0.3646 -0.0483 0.3863 0.0830 -0.5758 -0.2700 5 0.8304 -0.0247 0.0366 0.0987 -0.2877 -0.1193 6 0.3112 -0.0700 0.1162 0.0282 0.0844 0.0114 7 1.3724 -0.0966 0.0297 0.2590 -0.5057 -0.0236 8 0.0109 -0.1094 0.0177 0.0928 -0.3047 0.0096 9 0.9611 -0.0989 -0.0136 0.4173 -1.3715 0.0127 10 1.1562 -0.1052 0.0570 0.2272 -0.0838 0.0695 <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 -76.4080 148.6575 -63.4793 2.9234 89.86 2 35.5796 -61.8185 -3.2976 -9.8455 94.20 3 21.7077 -73.5169 -45.3720 -32.3937 103.06 4 13.3529 -80.4236 14.4746 -17.5320 99.04 5 8.2378 9.8957 64.9383 27.6906 67.87 6 -10.9224 -3.7230 7.4840 -2.3871 107.70 7 5.4831 -44.6359 -7.2256 -15.4595 95.90 8 1.9940 -7.6220 -2.2950 -2.6410 104.41 9 119.5595 -86.4940 15.1919 16.0858 87.67 10 -63.9909 -16.1080 6.2215 -24.6258 108.67 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) 1 199.2742 799.3935 -988.6080 3.3532 2 -98.4004 5.0948 63.3156 -9.9967 3 -109.8151 50.3885 -38.6284 -32.6850 4 -74.9558 0.3181 20.5636 -18.0247 5 76.1848 20.8585 -13.2592 27.9280 6 4.2131 4.0195 -15.0632 -2.2768 7 -44.9662 64.7103 -67.0046 -15.7535 8 -2.9346 15.0410 -14.8371 -0.9102 9 -47.8479 385.9744 -295.2121 14.3048 10 -0.2729 33.2243 -104.5876 -23.8787 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.7551 -0.0821 -0.1998 1.0371 0.6914 2 -0.0925 -0.0000 -0.0069 0.0995 0.0663 3 -0.1190 -0.0038 -0.0021 0.1248 0.0832 4 -0.0519 -0.0000 -0.0008 0.0528 0.0352 5 -0.0563 -0.0009 -0.0007 0.0579 0.0386 6 -0.0020 -0.0019 -0.0092 0.0130 0.0087 7 -0.0885 -0.0031 -0.0065 0.0981 0.0654 8 -0.0001 -0.0008 -0.0007 0.0016 0.0011 9 -0.0709 -0.0189 -0.0586 0.1483 0.0989 10 -0.0178 -0.0015 -0.0260 0.0453 0.0302 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0301 eV 307.64 nm f=0.6918 =0.000 113 -> 114 0.69951 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.71024711 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 4.4635 eV 277.77 nm f=0.0665 =0.000 110 -> 114 -0.33815 113 -> 115 0.56819 113 -> 117 -0.16796 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.7036 eV 263.59 nm f=0.0833 =0.000 108 -> 114 0.13953 109 -> 114 0.22105 112 -> 114 0.63175 113 -> 115 -0.10832 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7730 eV 259.76 nm f=0.0351 =0.000 107 -> 114 0.12616 110 -> 114 0.40109 112 -> 114 0.12250 113 -> 115 0.35397 113 -> 117 0.32097 113 -> 118 0.18980 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8308 eV 256.65 nm f=0.0386 =0.000 106 -> 114 0.11265 108 -> 114 0.26706 109 -> 114 0.53560 109 -> 115 -0.11154 112 -> 114 -0.26466 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0384 eV 246.08 nm f=0.0087 =0.000 112 -> 116 0.17085 113 -> 116 0.64694 113 -> 120 0.11735 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0915 eV 243.51 nm f=0.0654 =0.000 107 -> 114 -0.10525 108 -> 114 -0.14952 111 -> 114 0.65886 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1136 eV 242.46 nm f=0.0012 =0.000 113 -> 117 -0.15331 113 -> 118 0.12967 113 -> 119 -0.19581 113 -> 120 0.60215 113 -> 122 0.10693 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2080 eV 238.06 nm f=0.0991 =0.000 107 -> 114 -0.23532 108 -> 114 -0.19391 109 -> 114 0.15188 110 -> 114 0.34298 112 -> 115 0.13199 112 -> 116 -0.20243 113 -> 116 0.14406 113 -> 117 -0.31916 113 -> 120 -0.10687 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2431 eV 236.47 nm f=0.0300 =0.000 107 -> 114 -0.19268 108 -> 114 -0.15649 110 -> 114 0.13335 111 -> 114 -0.14411 111 -> 115 -0.12139 111 -> 117 -0.16695 111 -> 118 0.17587 112 -> 116 0.41974 113 -> 116 -0.16059 113 -> 118 -0.23165 113 -> 119 -0.14461 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90262 -24.71908 -24.71075 -19.13524 -14.42416 Alpha occ. eigenvalues -- -14.36315 -14.33123 -14.32613 -14.32175 -10.28846 Alpha occ. eigenvalues -- -10.28440 -10.27471 -10.25891 -10.25885 -10.24215 Alpha occ. eigenvalues -- -10.24031 -10.23402 -10.22882 -10.22247 -10.22154 Alpha occ. eigenvalues -- -10.21635 -10.21518 -10.21054 -10.20735 -10.20624 Alpha occ. eigenvalues -- -10.20562 -10.20395 -10.20134 -10.19905 -10.19528 Alpha occ. eigenvalues -- -10.17195 -7.98781 -5.95049 -5.94701 -5.94430 Alpha occ. eigenvalues -- -1.25528 -1.24986 -1.10428 -1.04923 -0.98666 Alpha occ. eigenvalues -- -0.92861 -0.91947 -0.89432 -0.88838 -0.86795 Alpha occ. eigenvalues -- -0.83742 -0.81906 -0.81050 -0.78673 -0.78096 Alpha occ. eigenvalues -- -0.77647 -0.75971 -0.74085 -0.68728 -0.67003 Alpha occ. eigenvalues -- -0.65651 -0.65314 -0.65205 -0.64042 -0.62253 Alpha occ. eigenvalues -- -0.61638 -0.60236 -0.58704 -0.57219 -0.56212 Alpha occ. eigenvalues -- -0.55678 -0.55089 -0.53971 -0.53035 -0.51689 Alpha occ. eigenvalues -- -0.51243 -0.50407 -0.49418 -0.48988 -0.48842 Alpha occ. eigenvalues -- -0.47945 -0.47283 -0.46792 -0.46365 -0.45673 Alpha occ. eigenvalues -- -0.45464 -0.45097 -0.44786 -0.44373 -0.43915 Alpha occ. eigenvalues -- -0.42814 -0.41767 -0.41426 -0.40980 -0.40492 Alpha occ. eigenvalues -- -0.39595 -0.38837 -0.38575 -0.38247 -0.37948 Alpha occ. eigenvalues -- -0.37669 -0.37634 -0.37209 -0.36470 -0.36124 Alpha occ. eigenvalues -- -0.34404 -0.34221 -0.31841 -0.30986 -0.30820 Alpha occ. eigenvalues -- -0.30547 -0.29668 -0.29112 -0.28765 -0.28356 Alpha occ. eigenvalues -- -0.28143 -0.26832 -0.24255 Alpha virt. eigenvalues -- -0.08139 -0.05147 -0.04203 -0.03537 -0.02989 Alpha virt. eigenvalues -- -0.02751 -0.02057 -0.01474 -0.00417 -0.00177 Alpha virt. eigenvalues -- 0.00306 0.00507 0.00861 0.01079 0.01414 Alpha virt. eigenvalues -- 0.01699 0.01802 0.02063 0.02103 0.02259 Alpha virt. eigenvalues -- 0.02773 0.02983 0.03775 0.04130 0.04164 Alpha virt. eigenvalues -- 0.04595 0.04651 0.04843 0.05012 0.05792 Alpha virt. eigenvalues -- 0.06046 0.06314 0.06456 0.07023 0.07188 Alpha virt. eigenvalues -- 0.07508 0.07684 0.07779 0.08186 0.08417 Alpha virt. eigenvalues -- 0.08762 0.08822 0.09088 0.09471 0.09774 Alpha virt. eigenvalues -- 0.09999 0.10158 0.10384 0.10558 0.10706 Alpha virt. eigenvalues -- 0.10797 0.11237 0.11332 0.11582 0.11711 Alpha virt. eigenvalues -- 0.11749 0.11890 0.12039 0.12342 0.12433 Alpha virt. eigenvalues -- 0.12613 0.12712 0.12860 0.12921 0.13308 Alpha virt. eigenvalues -- 0.13499 0.13601 0.13839 0.13949 0.14256 Alpha virt. eigenvalues -- 0.14403 0.14669 0.14776 0.15192 0.15398 Alpha virt. eigenvalues -- 0.15530 0.15680 0.15851 0.15992 0.16205 Alpha virt. eigenvalues -- 0.16311 0.16755 0.17039 0.17099 0.17255 Alpha virt. eigenvalues -- 0.17356 0.17703 0.17903 0.18118 0.18437 Alpha virt. eigenvalues -- 0.18725 0.18914 0.19135 0.19286 0.19296 Alpha virt. eigenvalues -- 0.19755 0.19827 0.20342 0.20440 0.20669 Alpha virt. eigenvalues -- 0.21080 0.21235 0.21692 0.21867 0.21997 Alpha virt. eigenvalues -- 0.22240 0.22380 0.22740 0.22999 0.23238 Alpha virt. eigenvalues -- 0.23244 0.23608 0.23697 0.23812 0.24212 Alpha virt. eigenvalues -- 0.24320 0.24937 0.25142 0.25162 0.25343 Alpha virt. eigenvalues -- 0.25445 0.25496 0.25901 0.26010 0.26350 Alpha virt. eigenvalues -- 0.26458 0.26606 0.26993 0.27213 0.27245 Alpha virt. eigenvalues -- 0.27433 0.27526 0.27900 0.28017 0.28270 Alpha virt. eigenvalues -- 0.28565 0.28743 0.28789 0.29182 0.29524 Alpha virt. eigenvalues -- 0.29868 0.29962 0.30088 0.30360 0.30668 Alpha virt. eigenvalues -- 0.30807 0.31093 0.31442 0.31661 0.31872 Alpha virt. eigenvalues -- 0.32192 0.32627 0.32817 0.33099 0.33135 Alpha virt. eigenvalues -- 0.33674 0.33888 0.34073 0.34460 0.34817 Alpha virt. eigenvalues -- 0.34980 0.35492 0.35683 0.35940 0.36114 Alpha virt. eigenvalues -- 0.36327 0.36676 0.36779 0.37367 0.37867 Alpha virt. eigenvalues -- 0.38026 0.38367 0.38496 0.38770 0.39157 Alpha virt. eigenvalues -- 0.39449 0.39744 0.39923 0.40065 0.40487 Alpha virt. eigenvalues -- 0.40708 0.40853 0.41305 0.41577 0.42014 Alpha virt. eigenvalues -- 0.42135 0.42534 0.42934 0.42979 0.43531 Alpha virt. eigenvalues -- 0.43859 0.44148 0.44620 0.44935 0.45107 Alpha virt. eigenvalues -- 0.45482 0.45516 0.45766 0.46315 0.46732 Alpha virt. eigenvalues -- 0.46836 0.46892 0.47783 0.47918 0.48195 Alpha virt. eigenvalues -- 0.48897 0.49006 0.49144 0.49557 0.50194 Alpha virt. eigenvalues -- 0.50512 0.50931 0.51296 0.51543 0.51801 Alpha virt. eigenvalues -- 0.52446 0.52761 0.53014 0.53106 0.53667 Alpha virt. eigenvalues -- 0.54108 0.54737 0.54931 0.55017 0.55218 Alpha virt. eigenvalues -- 0.55683 0.55796 0.56223 0.56628 0.57244 Alpha virt. eigenvalues -- 0.57474 0.57817 0.57878 0.58023 0.58503 Alpha virt. eigenvalues -- 0.58761 0.59196 0.59674 0.60092 0.60308 Alpha virt. eigenvalues -- 0.60553 0.60887 0.61226 0.61936 0.62164 Alpha virt. eigenvalues -- 0.62434 0.62645 0.63038 0.63087 0.63475 Alpha virt. eigenvalues -- 0.64397 0.64517 0.64671 0.64959 0.65212 Alpha virt. eigenvalues -- 0.65653 0.66089 0.66268 0.66655 0.67052 Alpha virt. eigenvalues -- 0.67297 0.67463 0.67606 0.68101 0.68666 Alpha virt. eigenvalues -- 0.68929 0.69326 0.69552 0.69980 0.70265 Alpha virt. eigenvalues -- 0.70374 0.70957 0.71244 0.71580 0.72241 Alpha virt. eigenvalues -- 0.72331 0.72693 0.72909 0.73142 0.73534 Alpha virt. eigenvalues -- 0.74069 0.74117 0.74484 0.74776 0.75178 Alpha virt. eigenvalues -- 0.75608 0.75748 0.76091 0.76251 0.76372 Alpha virt. eigenvalues -- 0.76640 0.77066 0.77556 0.77600 0.77839 Alpha virt. eigenvalues -- 0.78218 0.78921 0.79262 0.79337 0.79690 Alpha virt. eigenvalues -- 0.80061 0.80209 0.80333 0.80984 0.81501 Alpha virt. eigenvalues -- 0.81917 0.82237 0.83034 0.83164 0.83234 Alpha virt. eigenvalues -- 0.83644 0.84064 0.84267 0.84701 0.85362 Alpha virt. eigenvalues -- 0.85465 0.86023 0.86415 0.86884 0.87175 Alpha virt. eigenvalues -- 0.87498 0.87764 0.88291 0.88347 0.88789 Alpha virt. eigenvalues -- 0.88993 0.89585 0.89762 0.90206 0.90263 Alpha virt. eigenvalues -- 0.90685 0.90928 0.91025 0.91266 0.91626 Alpha virt. eigenvalues -- 0.91818 0.92252 0.92523 0.92617 0.92909 Alpha virt. eigenvalues -- 0.93473 0.94221 0.94650 0.94712 0.94954 Alpha virt. eigenvalues -- 0.95190 0.95625 0.96190 0.96427 0.96883 Alpha virt. eigenvalues -- 0.97177 0.97500 0.97573 0.98333 0.98717 Alpha virt. eigenvalues -- 0.99361 0.99816 1.00161 1.00351 1.00434 Alpha virt. eigenvalues -- 1.00801 1.01492 1.01890 1.02149 1.02588 Alpha virt. eigenvalues -- 1.03608 1.03848 1.04393 1.05025 1.05275 Alpha virt. eigenvalues -- 1.05662 1.06126 1.06514 1.06848 1.07599 Alpha virt. eigenvalues -- 1.07908 1.08527 1.09093 1.09258 1.09937 Alpha virt. eigenvalues -- 1.10261 1.10752 1.11489 1.11662 1.12155 Alpha virt. eigenvalues -- 1.12672 1.12923 1.14023 1.14295 1.14619 Alpha virt. eigenvalues -- 1.15242 1.15906 1.16367 1.16906 1.17778 Alpha virt. eigenvalues -- 1.18011 1.18425 1.18677 1.19509 1.19802 Alpha virt. eigenvalues -- 1.20098 1.20248 1.20637 1.21859 1.21887 Alpha virt. eigenvalues -- 1.22332 1.22613 1.23257 1.23730 1.25079 Alpha virt. eigenvalues -- 1.25327 1.26229 1.26453 1.26953 1.27280 Alpha virt. eigenvalues -- 1.27596 1.27740 1.28103 1.28608 1.29259 Alpha virt. eigenvalues -- 1.30496 1.30832 1.31485 1.32221 1.32622 Alpha virt. eigenvalues -- 1.33119 1.33410 1.34024 1.34355 1.35308 Alpha virt. eigenvalues -- 1.35553 1.36406 1.36681 1.37110 1.38071 Alpha virt. eigenvalues -- 1.38867 1.39256 1.40340 1.40895 1.41634 Alpha virt. eigenvalues -- 1.41721 1.41941 1.42750 1.43031 1.43188 Alpha virt. eigenvalues -- 1.43749 1.44348 1.44695 1.45166 1.45384 Alpha virt. eigenvalues -- 1.46183 1.46624 1.46662 1.47674 1.48411 Alpha virt. eigenvalues -- 1.49651 1.50840 1.50987 1.51651 1.51973 Alpha virt. eigenvalues -- 1.53015 1.53307 1.53887 1.53959 1.54221 Alpha virt. eigenvalues -- 1.55497 1.56184 1.56381 1.57369 1.58716 Alpha virt. eigenvalues -- 1.58947 1.59628 1.60300 1.60533 1.61445 Alpha virt. eigenvalues -- 1.62796 1.63002 1.64433 1.65028 1.65599 Alpha virt. eigenvalues -- 1.65945 1.67019 1.68200 1.68896 1.69663 Alpha virt. eigenvalues -- 1.70557 1.72022 1.72170 1.72982 1.73519 Alpha virt. eigenvalues -- 1.74184 1.75588 1.76050 1.76711 1.77076 Alpha virt. eigenvalues -- 1.77372 1.78616 1.79183 1.79896 1.80720 Alpha virt. eigenvalues -- 1.82118 1.83218 1.83530 1.84870 1.85438 Alpha virt. eigenvalues -- 1.86713 1.87342 1.87906 1.89334 1.89920 Alpha virt. eigenvalues -- 1.90580 1.90989 1.91866 1.92372 1.93959 Alpha virt. eigenvalues -- 1.94271 1.94716 1.96188 1.96712 1.97060 Alpha virt. eigenvalues -- 1.97923 1.99569 2.00384 2.00821 2.01111 Alpha virt. eigenvalues -- 2.02409 2.02963 2.04377 2.04897 2.05978 Alpha virt. eigenvalues -- 2.06041 2.07461 2.07833 2.08142 2.09604 Alpha virt. eigenvalues -- 2.10508 2.10986 2.12286 2.13579 2.15359 Alpha virt. eigenvalues -- 2.15479 2.16118 2.17117 2.18106 2.19320 Alpha virt. eigenvalues -- 2.21246 2.22384 2.23487 2.24414 2.25058 Alpha virt. eigenvalues -- 2.26307 2.27291 2.28067 2.29405 2.30155 Alpha virt. eigenvalues -- 2.31213 2.32649 2.33334 2.34426 2.34979 Alpha virt. eigenvalues -- 2.36239 2.37432 2.38071 2.39215 2.41025 Alpha virt. eigenvalues -- 2.41713 2.42581 2.45045 2.45305 2.46079 Alpha virt. eigenvalues -- 2.46947 2.47635 2.48342 2.48966 2.50760 Alpha virt. eigenvalues -- 2.51767 2.52416 2.54537 2.55193 2.55362 Alpha virt. eigenvalues -- 2.56333 2.57285 2.57694 2.60193 2.61209 Alpha virt. eigenvalues -- 2.62428 2.62919 2.64530 2.65395 2.65922 Alpha virt. eigenvalues -- 2.68127 2.70098 2.72619 2.73623 2.75124 Alpha virt. eigenvalues -- 2.76452 2.76569 2.78560 2.79862 2.81746 Alpha virt. eigenvalues -- 2.82225 2.83764 2.85218 2.85535 2.86568 Alpha virt. eigenvalues -- 2.87631 2.87909 2.88533 2.88792 2.89414 Alpha virt. eigenvalues -- 2.89703 2.92238 2.92637 2.93216 2.93782 Alpha virt. eigenvalues -- 2.94307 2.95006 2.95521 2.96759 2.98139 Alpha virt. eigenvalues -- 2.98474 3.00622 3.01403 3.02570 3.03219 Alpha virt. eigenvalues -- 3.05307 3.06171 3.07594 3.07839 3.09150 Alpha virt. eigenvalues -- 3.10793 3.10978 3.12066 3.12507 3.13390 Alpha virt. eigenvalues -- 3.13872 3.14226 3.15154 3.16424 3.16655 Alpha virt. eigenvalues -- 3.17520 3.17945 3.19508 3.20972 3.21791 Alpha virt. eigenvalues -- 3.22614 3.22792 3.23280 3.25835 3.26063 Alpha virt. eigenvalues -- 3.26767 3.28664 3.28918 3.29988 3.30574 Alpha virt. eigenvalues -- 3.31032 3.32443 3.32653 3.33749 3.34113 Alpha virt. eigenvalues -- 3.34912 3.35237 3.36343 3.36771 3.37588 Alpha virt. eigenvalues -- 3.38391 3.38748 3.39033 3.39581 3.40895 Alpha virt. eigenvalues -- 3.41348 3.41598 3.41798 3.42443 3.43087 Alpha virt. eigenvalues -- 3.43663 3.44310 3.45065 3.45208 3.45332 Alpha virt. eigenvalues -- 3.46141 3.46913 3.47518 3.47981 3.48430 Alpha virt. eigenvalues -- 3.48803 3.48998 3.49281 3.50404 3.50943 Alpha virt. eigenvalues -- 3.51866 3.53343 3.54493 3.54672 3.55163 Alpha virt. eigenvalues -- 3.56308 3.56773 3.57330 3.58177 3.58516 Alpha virt. eigenvalues -- 3.59134 3.59412 3.59793 3.59961 3.61379 Alpha virt. eigenvalues -- 3.61441 3.62401 3.62545 3.63158 3.64377 Alpha virt. eigenvalues -- 3.64731 3.65455 3.65606 3.65744 3.66042 Alpha virt. eigenvalues -- 3.66563 3.67388 3.68003 3.68487 3.68975 Alpha virt. eigenvalues -- 3.69764 3.70384 3.70771 3.71641 3.72496 Alpha virt. eigenvalues -- 3.73452 3.73620 3.74036 3.75494 3.76069 Alpha virt. eigenvalues -- 3.76325 3.77276 3.77620 3.78190 3.79212 Alpha virt. eigenvalues -- 3.81335 3.81833 3.82509 3.82584 3.83271 Alpha virt. eigenvalues -- 3.83677 3.84971 3.85549 3.86556 3.87391 Alpha virt. eigenvalues -- 3.88630 3.89087 3.90114 3.90532 3.91729 Alpha virt. eigenvalues -- 3.92759 3.94423 3.95880 3.96743 3.97153 Alpha virt. eigenvalues -- 3.97578 3.98972 3.99791 4.00426 4.02287 Alpha virt. eigenvalues -- 4.03161 4.04358 4.05105 4.05822 4.06683 Alpha virt. eigenvalues -- 4.06734 4.07551 4.08383 4.09708 4.11302 Alpha virt. eigenvalues -- 4.12025 4.13279 4.14569 4.15128 4.16051 Alpha virt. eigenvalues -- 4.17299 4.18473 4.20054 4.20732 4.22640 Alpha virt. eigenvalues -- 4.23431 4.25137 4.25665 4.28150 4.31187 Alpha virt. eigenvalues -- 4.36800 4.37641 4.39303 4.42494 4.49109 Alpha virt. eigenvalues -- 4.50287 4.51909 4.54018 4.55166 4.56600 Alpha virt. eigenvalues -- 4.62914 4.66833 4.67598 4.75232 4.79547 Alpha virt. eigenvalues -- 4.80152 4.80964 4.81615 4.82379 4.85012 Alpha virt. eigenvalues -- 4.86340 4.94257 5.00072 5.01407 5.01766 Alpha virt. eigenvalues -- 5.02896 5.05102 5.06789 5.07028 5.09576 Alpha virt. eigenvalues -- 5.11729 5.12818 5.13029 5.18023 5.18677 Alpha virt. eigenvalues -- 5.22012 5.24616 5.24995 5.27240 5.27849 Alpha virt. eigenvalues -- 5.31717 5.33666 5.38878 5.40534 5.45071 Alpha virt. eigenvalues -- 5.52823 5.53289 5.56578 5.63964 5.65641 Alpha virt. eigenvalues -- 5.74482 5.76355 5.91373 5.94507 6.33738 Alpha virt. eigenvalues -- 6.43430 6.48694 6.60571 6.73563 6.83615 Alpha virt. eigenvalues -- 6.99092 7.09167 7.18775 7.25313 7.49016 Alpha virt. eigenvalues -- 8.15156 8.24813 8.26630 8.27017 8.28217 Alpha virt. eigenvalues -- 8.29412 8.31545 8.32450 8.34486 8.37615 Alpha virt. eigenvalues -- 8.39039 8.41761 8.42200 8.42402 8.43062 Alpha virt. eigenvalues -- 8.47343 8.48370 8.49353 8.50611 8.51012 Alpha virt. eigenvalues -- 8.52122 8.52752 8.53125 8.54021 8.55510 Alpha virt. eigenvalues -- 8.55766 8.56007 8.58067 8.58279 8.59603 Alpha virt. eigenvalues -- 8.61449 8.65343 8.66253 8.69398 8.70847 Alpha virt. eigenvalues -- 8.71056 8.72400 8.74546 8.74787 8.76204 Alpha virt. eigenvalues -- 8.76348 8.77478 8.78461 8.78759 8.79664 Alpha virt. eigenvalues -- 8.82022 8.83029 8.87976 8.88667 8.92649 Alpha virt. eigenvalues -- 8.93972 8.96987 9.06605 9.15792 9.16536 Alpha virt. eigenvalues -- 9.18635 9.24737 9.25791 9.50412 9.55083 Alpha virt. eigenvalues -- 9.75229 9.77234 17.34749 17.76385 17.85076 Alpha virt. eigenvalues -- 23.71094 23.72249 23.86520 23.91764 23.97104 Alpha virt. eigenvalues -- 23.99911 24.00978 24.01593 24.03146 24.04645 Alpha virt. eigenvalues -- 24.06045 24.06518 24.08504 24.10522 24.14062 Alpha virt. eigenvalues -- 24.15495 24.17241 24.18023 24.20473 24.23703 Alpha virt. eigenvalues -- 24.25201 24.27846 35.59891 35.62255 35.72206 Alpha virt. eigenvalues -- 35.76620 35.87490 50.15924 66.84652 66.89636 Alpha virt. eigenvalues -- 189.37418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.734672 -0.005580 0.000019 -0.004823 -0.050905 -0.103326 2 F -0.005580 9.262455 -0.001227 -0.003023 -0.009121 0.000343 3 F 0.000019 -0.001227 9.361730 0.000013 0.000031 -0.000001 4 O -0.004823 -0.003023 0.000013 8.357489 -0.032822 0.002009 5 N -0.050905 -0.009121 0.000031 -0.032822 6.716657 0.008110 6 N -0.103326 0.000343 -0.000001 0.002009 0.008110 7.098362 7 N -0.015175 0.001102 -0.000017 0.033075 0.133352 0.002690 8 N -0.000714 0.001134 0.000098 -0.002045 0.069287 -0.000122 9 N 0.000064 -0.000000 0.000000 -0.000000 -0.000000 0.000020 10 C -0.528970 -0.121121 -0.000116 0.418748 -0.082255 -0.120081 11 C 0.410856 -0.091397 0.000593 -0.178778 -0.122607 -0.284639 12 C 0.798997 0.064720 0.001905 -0.071839 -0.685149 0.089171 13 C -0.197263 -0.058712 0.006581 -0.069466 0.140199 0.017977 14 C -0.021172 0.014729 -0.000529 0.082112 -0.011676 0.012715 15 C -1.737066 0.021155 0.000058 0.022012 -0.057408 0.264978 16 C -0.110922 0.263979 -0.028333 0.030998 0.164549 0.010939 17 C -0.056610 0.004651 -0.077543 -0.145803 0.201546 0.016780 18 C 2.365810 0.003541 -0.000001 -0.071248 -0.025441 0.010237 19 C -0.018994 -0.039100 -0.146549 0.018774 0.040806 0.000320 20 C 0.008202 0.001482 -0.127615 0.054286 -0.041900 0.001667 21 C 0.008434 -0.017706 -0.001110 -0.019792 0.319440 0.010341 22 C -2.570742 -0.004405 -0.000001 0.015145 0.013454 0.117950 23 C -0.011332 0.040902 0.370293 0.010804 0.057691 0.000138 24 C 0.323310 0.000147 -0.000000 -0.018629 0.000720 -0.223075 25 C -0.000956 -0.003191 -0.000018 0.023766 -0.146502 -0.000028 26 C -0.243566 0.000006 -0.000000 -0.002594 -0.000182 0.026722 27 C 0.195458 -0.000003 -0.000000 0.004206 0.002608 0.127472 28 C 0.029056 0.000001 0.000000 -0.000586 -0.000024 -0.002124 29 C -0.038034 -0.000006 -0.000000 0.007344 0.000745 0.048346 30 C -0.047348 0.000000 -0.000000 0.000552 0.000259 0.030683 31 C -0.014683 -0.000000 -0.000000 0.000117 0.000025 0.002015 32 H -0.194575 0.024996 -0.000033 -0.010140 -0.018192 0.013779 33 H -0.052901 0.003047 0.000012 0.024139 0.028533 -0.030428 34 H -0.083848 -0.032154 -0.000305 0.010578 0.083527 0.009828 35 H 0.000921 -0.000420 0.000057 -0.017345 -0.000434 -0.009451 36 H -0.007068 0.001402 -0.000874 0.007581 0.008778 0.005845 37 H 0.008434 -0.000910 -0.000003 0.004364 -0.001625 0.007509 38 H 0.002330 -0.000029 0.000092 0.105647 -0.011883 0.000401 39 H -0.002793 -0.001179 -0.004926 0.023590 -0.003587 0.002967 40 H 0.001816 -0.016782 -0.012295 0.000144 -0.002969 -0.000077 41 H 0.000215 0.000692 -0.011272 -0.000227 -0.002051 -0.000034 42 H 0.000976 0.008284 0.000008 -0.000539 -0.043369 0.000314 43 H -0.223166 -0.000108 -0.000000 -0.000320 -0.000370 0.005958 44 H -0.000062 -0.000071 -0.000022 0.001284 0.029111 -0.000126 45 H 0.017732 0.000002 -0.000000 0.000191 -0.000017 0.006842 46 H -0.009611 -0.000009 -0.000000 0.004659 -0.000900 0.008803 47 H -0.000134 -0.000000 0.000000 -0.000008 0.000001 -0.000382 48 H 0.001453 0.000000 0.000000 -0.000095 0.000010 -0.000789 7 8 9 10 11 12 1 S -0.015175 -0.000714 0.000064 -0.528970 0.410856 0.798997 2 F 0.001102 0.001134 -0.000000 -0.121121 -0.091397 0.064720 3 F -0.000017 0.000098 0.000000 -0.000116 0.000593 0.001905 4 O 0.033075 -0.002045 -0.000000 0.418748 -0.178778 -0.071839 5 N 0.133352 0.069287 -0.000000 -0.082255 -0.122607 -0.685149 6 N 0.002690 -0.000122 0.000020 -0.120081 -0.284639 0.089171 7 N 7.202507 -0.024674 -0.000000 -0.129315 -0.125003 -0.413349 8 N -0.024674 6.926600 -0.000000 0.001684 0.005526 0.043238 9 N -0.000000 -0.000000 6.940830 -0.000009 0.000021 0.000001 10 C -0.129315 0.001684 -0.000009 14.222410 -1.658282 -3.093572 11 C -0.125003 0.005526 0.000021 -1.658282 8.580131 0.749628 12 C -0.413349 0.043238 0.000001 -3.093572 0.749628 14.056837 13 C 0.165774 -0.020890 -0.000001 2.408039 -1.631333 -2.350397 14 C -0.024999 0.000679 0.000001 0.183700 -0.422130 -0.056558 15 C -0.024901 0.003351 -0.000022 -1.840492 0.851524 0.224945 16 C 0.099168 0.007417 -0.000000 -0.529951 -0.610800 -0.792257 17 C 0.181630 0.006764 0.000000 -1.209195 -0.151190 -1.700718 18 C -0.023282 -0.000924 -0.002622 -0.919187 0.561267 0.581624 19 C -0.002443 -0.002034 0.000000 -0.935534 0.168377 0.048559 20 C -0.000912 0.006933 0.000000 -0.092049 0.434848 0.312330 21 C -0.068030 0.132761 -0.000000 -0.176075 -0.031069 -0.384805 22 C 0.018921 0.000293 -0.000009 0.513198 -0.522626 -0.498946 23 C 0.045990 -0.001299 -0.000000 -0.521676 -0.196287 -0.393614 24 C -0.006459 -0.000038 0.032321 -0.084364 0.078123 0.014755 25 C 0.405932 0.256845 -0.000000 0.045007 -0.001575 -0.177626 26 C 0.000040 -0.000016 0.004717 -0.036334 -0.027212 0.016996 27 C 0.002201 -0.000060 -0.006187 0.018449 -0.017511 0.022061 28 C -0.000411 -0.000003 -0.028229 -0.005930 -0.001222 0.004846 29 C 0.003438 0.000002 -0.007981 0.087877 -0.031320 -0.046245 30 C 0.000489 -0.000001 0.646203 0.016647 -0.017440 -0.005472 31 C 0.000082 0.000000 -0.323665 0.004105 -0.005904 -0.001645 32 H 0.007599 0.000728 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0.000000 43 44 45 46 47 48 1 S -0.223166 -0.000062 0.017732 -0.009611 -0.000134 0.001453 2 F -0.000108 -0.000071 0.000002 -0.000009 -0.000000 0.000000 3 F -0.000000 -0.000022 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000320 0.001284 0.000191 0.004659 -0.000008 -0.000095 5 N -0.000370 0.029111 -0.000017 -0.000900 0.000001 0.000010 6 N 0.005958 -0.000126 0.006842 0.008803 -0.000382 -0.000789 7 N 0.000030 -0.047610 0.000056 -0.001500 -0.000005 -0.000004 8 N -0.000007 -0.022680 -0.000000 -0.000045 0.000000 0.000001 9 N -0.000035 -0.000000 0.000137 -0.000242 -0.000651 -0.000129 10 C 0.013872 0.012610 -0.004759 0.034513 0.000216 -0.002502 11 C -0.006949 0.000673 -0.002004 -0.011782 0.000154 0.000685 12 C -0.016741 -0.008631 0.005131 -0.013225 -0.000217 0.001024 13 C 0.006613 0.003179 -0.000795 0.010276 0.000030 -0.000470 14 C -0.008480 0.000447 0.000505 0.002028 0.000023 0.000362 15 C 0.002412 0.000582 -0.006483 -0.033928 0.001421 0.005108 16 C 0.002045 0.001348 -0.000036 -0.000285 0.000003 -0.000003 17 C 0.000490 0.000919 -0.000151 -0.001997 -0.000000 -0.000034 18 C -0.194003 -0.000505 0.012377 -0.024606 -0.002074 -0.000668 19 C -0.000036 0.001566 0.000019 -0.000241 -0.000000 0.000007 20 C 0.000017 -0.001583 -0.000011 -0.001295 -0.000000 0.000026 21 C -0.000631 -0.025562 0.000102 -0.000521 -0.000004 0.000014 22 C 0.596575 -0.000033 -0.035938 0.014644 0.008804 -0.001367 23 C 0.000045 -0.000796 -0.000002 -0.000059 0.000000 -0.000002 24 C -0.071482 0.000059 -0.067840 -0.149115 0.028475 0.038889 25 C 0.000068 0.426390 0.000010 0.000209 0.000000 -0.000017 26 C 0.097578 -0.000050 0.394489 -0.000408 -0.011476 -0.001741 27 C -0.021521 -0.000106 0.011115 0.404882 -0.006499 -0.019503 28 C -0.033398 0.000010 0.050347 -0.022394 0.376723 0.023853 29 C 0.016120 0.000060 -0.019894 0.143202 0.015853 0.370036 30 C 0.014180 0.000006 -0.007528 0.008820 -0.010478 -0.008350 31 C 0.003308 -0.000000 0.012991 0.021871 -0.072022 -0.078063 32 H 0.009886 -0.000031 -0.000560 -0.001234 0.000013 0.000005 33 H -0.004471 -0.003230 -0.000435 -0.001820 0.000008 -0.000076 34 H 0.005097 0.002978 -0.000618 0.000214 0.000022 -0.000005 35 H -0.000052 -0.000035 -0.000006 -0.004838 -0.000004 0.000206 36 H -0.000200 -0.000007 -0.000016 0.000107 0.000000 -0.000013 37 H -0.001367 0.000022 0.000597 0.001307 -0.000021 -0.000004 38 H -0.000236 -0.004318 0.000114 -0.005480 -0.000014 0.000231 39 H 0.000046 -0.000575 -0.000003 0.000788 0.000000 -0.000033 40 H -0.000004 -0.000010 0.000000 0.000001 -0.000000 0.000000 41 H 0.000002 0.000126 -0.000000 -0.000023 0.000000 0.000001 42 H -0.000118 0.000475 0.000013 -0.000025 -0.000001 0.000000 43 H 0.838388 0.000003 -0.041655 0.000145 0.002155 -0.000417 44 H 0.000003 0.624517 -0.000000 0.000064 0.000000 -0.000002 45 H -0.041655 -0.000000 0.693759 -0.001692 -0.012453 0.001995 46 H 0.000145 0.000064 -0.001692 0.680257 0.001860 -0.014658 47 H 0.002155 0.000000 -0.012453 0.001860 0.618069 -0.000720 48 H -0.000417 -0.000002 0.001995 -0.014658 -0.000720 0.611216 Mulliken charges: 1 1 S -0.556417 2 F -0.312518 3 F -0.328699 4 O -0.613503 5 N 0.331953 6 N -0.187549 7 N -0.462390 8 N -0.393969 9 N -0.254529 10 C 0.377567 11 C 0.115666 12 C -0.287774 13 C 0.257810 14 C -0.344034 15 C 0.966313 16 C 0.173195 17 C 0.013248 18 C -0.077351 19 C 0.010580 20 C -0.246158 21 C 0.343985 22 C 0.538598 23 C -0.244057 24 C 0.852056 25 C 0.251534 26 C -0.188141 27 C -0.070342 28 C -0.385588 29 C -0.480936 30 C 0.751745 31 C -0.661227 32 H 0.028801 33 H 0.129455 34 H 0.062123 35 H 0.048732 36 H 0.026836 37 H 0.047204 38 H 0.475047 39 H 0.041218 40 H 0.064574 41 H 0.058662 42 H 0.012401 43 H 0.010734 44 H 0.009618 45 H -0.005626 46 H -0.036717 47 H 0.063331 48 H 0.074542 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.556417 2 F -0.312518 3 F -0.328699 4 O -0.138456 5 N 0.331953 6 N -0.187549 7 N -0.462390 8 N -0.393969 9 N -0.254529 10 C 0.377567 11 C 0.144467 12 C -0.096196 13 C 0.257810 14 C -0.221262 15 C 0.966313 16 C 0.173195 17 C 0.054466 18 C -0.077351 19 C 0.075154 20 C -0.187495 21 C 0.356386 22 C 0.549331 23 C -0.244057 24 C 0.852056 25 C 0.261151 26 C -0.193767 27 C -0.107059 28 C -0.322257 29 C -0.406394 30 C 0.751745 31 C -0.661227 Electronic spatial extent (au): = 17543.0045 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8480 Y= -3.2516 Z= 4.4305 Tot= 7.3284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.5226 YY= -195.2999 ZZ= -172.8504 XY= -6.3481 XZ= 24.4920 YZ= -5.5638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9649 YY= 13.2577 ZZ= 35.7072 XY= -6.3481 XZ= 24.4920 YZ= -5.5638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -578.1135 YYY= 7.1997 ZZZ= -42.8163 XYY= 12.2690 XXY= -139.8886 XXZ= 214.9153 XZZ= -28.3442 YZZ= 15.5758 YYZ= -37.7608 XYZ= 25.8148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26401.8171 YYYY= -3219.2214 ZZZZ= -2026.5254 XXXY= -841.8870 XXXZ= 1525.8282 YYYX= 333.6549 YYYZ= 47.7164 ZZZX= 23.2578 ZZZY= 165.9259 XXYY= -4065.0402 XXZZ= -3526.3118 YYZZ= -861.4643 XXYZ= 97.9067 YYXZ= 59.4554 ZZXY= -58.7658 N-N= 3.077656227522D+03 E-N=-1.036355283651D+04 KE= 1.789464889300D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22 H17F2N5O1S1\JACOL\30-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n-hexane)\\Ravuconazole_Conformer3D_COMP OUND_CID_467825_B3LYP_opt_n-hexane_UV\\0,1\S,0,0.751896,-1.801166,2.57 3663\F,0,-3.571815,-1.088435,1.762076\F,0,-7.055757,-1.114343,-1.38815 2\O,0,-0.881494,0.248938,-1.298829\N,0,-2.097692,2.061156,0.693433\N,0 ,1.545449,-1.031315,0.247031\N,0,-1.780914,2.763221,-0.430089\N,0,-3.4 2926,3.811264,0.71403\N,0,8.644186,1.043182,-1.642081\C,0,-1.567086,-0 .226789,-0.158138\C,0,-0.895876,-1.588495,0.252274\C,0,-1.417773,0.807 711,0.993753\C,0,-3.056457,-0.467855,-0.479197\C,0,-0.813847,-2.555119 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T. A. EDISON. Job cpu time: 1 days 6 hours 12 minutes 41.5 seconds. Elapsed time: 0 days 7 hours 33 minutes 37.5 seconds. File lengths (MBytes): RWF= 5042 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 20:50:31 2023.