Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-27942.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= 27944. 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 1-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_dmso_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =dmso) ---------------------------------------------------------------------- 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=21,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 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_CAM_opt_dmso_UV ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7498 -1.73751 2.56475 F -3.5447 -1.1063 1.73881 F -7.01142 -1.09923 -1.40091 O -0.86597 0.26309 -1.27499 N -2.11985 2.04223 0.70012 N 1.54243 -1.02579 0.2402 N -1.82837 2.73357 -0.42654 N -3.46753 3.76373 0.71783 N 8.63562 0.98186 -1.64794 C -1.55601 -0.22069 -0.1456 C -0.89074 -1.57153 0.26031 C -1.42346 0.80406 1.00416 C -3.03483 -0.45957 -0.48023 C -0.80819 -2.53265 -0.9295 C 0.47573 -1.39592 0.87409 C -3.95913 -0.88818 0.46816 C -3.52092 -0.25864 -1.771 C 2.64867 -0.982 1.06496 C -5.29504 -1.11097 0.1943 C -4.85497 -0.46877 -2.09866 C -3.09914 2.67104 1.36401 C 2.40543 -1.33498 2.36111 C -5.71863 -0.8913 -1.10473 C 3.94525 -0.56839 0.49758 C -2.66434 3.7531 -0.37185 C 5.12493 -0.6244 1.24851 C 4.00595 -0.10724 -0.82157 C 6.33204 -0.22633 0.70263 C 5.20848 0.29246 -1.37858 C 6.37873 0.23533 -0.61676 C 7.62739 0.64819 -1.18741 H -1.53456 -2.01203 1.02509 H -0.3668 1.03117 1.15213 H -1.84009 0.4144 1.93113 H -0.15187 -2.12656 -1.69871 H -1.79653 -2.6987 -1.36212 H -0.4103 -3.49626 -0.60436 H -1.06143 1.21638 -1.3543 H -2.8227 0.0642 -2.53261 H -5.97546 -1.44297 0.96782 H -5.22408 -0.31078 -3.10459 H -3.50138 2.30642 2.2983 H 3.09169 -1.37559 3.19317 H -2.68961 4.51059 -1.14224 H 5.10776 -0.98806 2.26923 H 3.09411 -0.06545 -1.40352 H 7.24012 -0.27416 1.29217 H 5.2455 0.64995 -2.40111 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749798 -1.737512 2.564754 2 9 0 -3.544699 -1.106298 1.738809 3 9 0 -7.011416 -1.099227 -1.400906 4 8 0 -0.865969 0.263093 -1.274991 5 7 0 -2.119851 2.042235 0.700118 6 7 0 1.542427 -1.025789 0.240198 7 7 0 -1.828365 2.733565 -0.426535 8 7 0 -3.467528 3.763726 0.717827 9 7 0 8.635621 0.981855 -1.647939 10 6 0 -1.556011 -0.220691 -0.145603 11 6 0 -0.890735 -1.571525 0.260309 12 6 0 -1.423463 0.804063 1.004162 13 6 0 -3.034829 -0.459565 -0.480228 14 6 0 -0.808193 -2.532645 -0.929498 15 6 0 0.475734 -1.395916 0.874090 16 6 0 -3.959126 -0.888179 0.468160 17 6 0 -3.520919 -0.258638 -1.770995 18 6 0 2.648668 -0.982003 1.064964 19 6 0 -5.295044 -1.110973 0.194299 20 6 0 -4.854974 -0.468768 -2.098659 21 6 0 -3.099139 2.671041 1.364011 22 6 0 2.405432 -1.334984 2.361114 23 6 0 -5.718631 -0.891298 -1.104731 24 6 0 3.945252 -0.568394 0.497577 25 6 0 -2.664339 3.753095 -0.371846 26 6 0 5.124925 -0.624402 1.248512 27 6 0 4.005954 -0.107242 -0.821566 28 6 0 6.332035 -0.226334 0.702633 29 6 0 5.208483 0.292457 -1.378582 30 6 0 6.378726 0.235334 -0.616756 31 6 0 7.627392 0.648187 -1.187410 32 1 0 -1.534560 -2.012033 1.025094 33 1 0 -0.366795 1.031172 1.152133 34 1 0 -1.840090 0.414399 1.931127 35 1 0 -0.151866 -2.126561 -1.698711 36 1 0 -1.796528 -2.698700 -1.362120 37 1 0 -0.410300 -3.496262 -0.604357 38 1 0 -1.061431 1.216377 -1.354302 39 1 0 -2.822696 0.064198 -2.532606 40 1 0 -5.975459 -1.442970 0.967815 41 1 0 -5.224078 -0.310775 -3.104594 42 1 0 -3.501384 2.306420 2.298303 43 1 0 3.091686 -1.375593 3.193169 44 1 0 -2.689611 4.510593 -1.142237 45 1 0 5.107760 -0.988056 2.269228 46 1 0 3.094107 -0.065448 -1.403515 47 1 0 7.240121 -0.274157 1.292174 48 1 0 5.245504 0.649950 -2.401110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418520 0.000000 3 F 8.739011 4.677177 0.000000 4 O 4.621338 4.258382 6.295895 0.000000 5 N 5.098847 3.608647 6.181464 2.939153 0.000000 6 N 2.557024 5.303882 8.710158 3.123681 4.799644 7 N 5.965339 4.730652 6.519487 2.783759 1.353606 8 N 7.173604 4.976494 6.379380 4.795192 2.186339 9 N 9.344942 12.813690 15.786757 9.536033 11.059745 10 C 3.868273 2.879269 5.666485 1.409157 2.480724 11 C 2.833614 3.073422 6.359673 2.392401 3.842320 12 C 3.690273 2.947682 6.374330 2.407901 1.452745 13 C 5.022795 2.366930 4.131593 2.420297 2.913658 14 C 3.907604 4.079558 6.384112 2.817597 5.030469 15 C 1.746466 4.122560 7.830776 3.028370 4.311405 16 C 5.224083 1.354206 3.585307 3.732509 3.467573 17 C 6.262971 3.610792 3.609311 2.750815 3.655599 18 C 2.534930 6.231156 9.970531 4.402082 5.658436 19 C 6.523168 2.334361 2.343235 4.864522 4.503379 20 C 7.400716 4.104805 2.352569 4.138383 4.649644 21 C 5.974231 3.821948 6.096359 4.213027 1.339834 22 C 1.715990 5.986954 10.143244 5.145598 5.885805 23 C 7.484769 3.585795 1.342478 4.990985 4.981397 24 C 3.981329 7.611134 11.132592 5.194345 6.606200 25 C 7.101177 5.370624 6.595534 4.028637 2.091080 26 C 4.702472 8.696838 12.431237 6.560985 7.739410 27 C 4.972675 8.035297 11.077098 4.906972 6.667928 28 C 6.075568 9.969848 13.536414 7.480762 8.751045 29 C 6.288922 9.396427 12.298911 6.075406 7.815830 30 C 6.760100 10.287032 13.479312 7.274589 8.787768 31 C 8.189725 11.681464 14.744278 8.502538 10.025711 32 H 2.768430 2.317413 6.059261 3.303574 4.109168 33 H 3.302709 3.874537 7.430181 2.594234 2.073589 34 H 3.426328 2.292422 6.335307 3.354251 2.059976 35 H 4.375099 4.936476 6.942444 2.529808 5.196750 36 H 4.777865 3.899693 5.454803 3.105761 5.180138 37 H 3.805561 4.585500 7.067885 3.845794 5.941310 38 H 5.231158 4.596605 6.384866 0.976343 2.454167 39 H 6.480120 4.487353 4.492180 2.334510 3.854494 40 H 6.918530 2.572231 2.608104 5.835042 5.204232 41 H 8.358485 5.187651 2.592062 4.761290 5.445063 42 H 5.873409 3.458548 6.132121 4.887640 2.128996 43 H 2.451597 6.799212 11.102008 6.189732 6.712449 44 H 8.038043 6.370327 7.086253 4.624343 3.132362 45 H 4.431800 8.669508 12.663201 7.057783 7.992692 46 H 4.902932 7.418309 10.158263 3.975759 6.004411 47 H 6.773859 10.826093 14.527206 8.519840 9.660501 48 H 7.111340 9.873753 12.421438 6.226388 8.111999 6 7 8 9 10 6 N 0.000000 7 N 5.093085 0.000000 8 N 6.947462 2.248922 0.000000 9 N 7.609803 10.679668 12.642068 0.000000 10 C 3.224491 2.980055 4.502776 10.371716 0.000000 11 C 2.493694 4.459227 5.942566 10.045527 1.559522 12 C 3.567703 2.435943 3.608295 10.404346 1.545849 13 C 4.668072 3.413871 4.411207 11.816964 1.534906 14 C 3.027246 5.387642 7.030649 10.102153 2.553205 15 C 1.294854 4.904397 6.495817 8.865562 2.559085 16 C 5.507993 4.296237 4.684466 12.907461 2.568503 17 C 5.501899 3.691286 4.730380 12.220288 2.550334 18 C 1.380553 6.006150 7.749213 6.860043 4.441215 19 C 6.838156 5.213806 5.232264 14.206942 3.858562 20 C 6.834271 4.712886 5.269877 13.575847 3.841761 21 C 6.039341 2.196550 1.321826 12.232325 3.608641 22 C 2.310555 6.499932 7.949144 7.762442 4.818538 23 C 7.385789 5.360387 5.482557 14.486143 4.324008 24 C 2.459476 6.715026 8.588660 5.385729 5.549637 25 C 6.396031 1.319578 1.353740 11.704584 4.131652 26 C 3.743274 7.901264 9.662688 4.826435 6.836772 27 C 2.835496 6.501193 8.556112 4.827302 5.604039 28 C 4.877840 8.753751 10.580749 3.505912 7.933524 29 C 4.218790 7.508837 9.576941 3.506151 6.895066 30 C 5.070955 8.581007 10.544163 2.591179 7.961783 31 C 6.470476 9.712830 11.680486 1.157561 9.283060 32 H 3.325145 4.971343 6.098374 10.933483 2.140070 33 H 2.950905 2.743451 4.155721 9.427955 2.159980 34 H 4.046579 3.307150 3.916458 11.084775 2.190171 35 H 2.800303 5.296216 7.178353 9.321199 2.831273 36 H 4.063825 5.512335 6.991521 11.066070 2.770973 37 H 3.260315 6.391657 7.987630 10.147477 3.500353 38 H 3.788115 1.936698 4.070873 9.704331 1.941836 39 H 5.284961 3.542563 4.966652 11.528996 2.717248 40 H 7.564528 6.048640 5.784626 15.040133 4.718600 41 H 7.581851 5.288750 5.856443 13.995856 4.713646 42 H 6.385878 3.225862 2.150068 12.830985 4.017890 43 H 3.352999 7.361680 8.692710 7.728461 5.838003 44 H 7.104421 2.100429 2.150071 11.873020 4.966224 45 H 4.102437 8.320302 9.925817 5.627659 7.129243 46 H 2.455964 5.746277 7.887821 5.644906 4.819755 47 H 5.842544 9.707615 11.458103 3.488445 8.913024 48 H 4.847410 7.634135 9.764236 3.488599 7.218444 11 12 13 14 15 11 C 0.000000 12 C 2.545689 0.000000 13 C 2.526260 2.529164 0.000000 14 C 1.531733 3.905281 3.075291 0.000000 15 C 1.508245 2.909257 3.877497 2.488685 0.000000 16 C 3.150426 3.095249 1.391932 3.819175 4.482249 17 C 3.573197 3.637328 1.393820 3.638421 4.925760 18 C 3.677279 4.447019 5.912926 4.281619 2.220225 19 C 4.428815 4.394585 2.447017 4.838998 5.817662 20 C 4.742994 4.798215 2.435638 4.690732 6.173596 21 C 4.908622 2.534361 3.634013 6.130821 5.436900 22 C 3.915872 4.591000 6.199679 4.752884 2.436942 23 C 5.063065 5.076431 2.789120 5.180456 6.522310 24 C 4.944627 5.564474 7.049076 5.337608 3.586657 25 C 5.647731 3.482809 4.230309 6.577749 6.158306 26 C 6.169421 6.706833 8.342500 6.602046 4.727621 27 C 5.224188 5.800201 7.057852 5.391683 4.122910 28 C 7.360271 7.829456 9.444136 7.678918 5.974411 29 C 6.584896 7.065544 8.326150 6.662077 5.506727 30 C 7.541820 7.989054 9.440156 7.707874 6.303088 31 C 8.920846 9.313714 10.742913 9.019052 7.718442 32 H 1.092453 2.818364 2.631912 2.149204 2.108005 33 H 2.800695 1.090881 3.464867 4.150760 2.584167 34 H 2.763476 1.088430 2.829461 4.234744 3.123717 35 H 2.166045 4.184619 3.546132 1.089660 2.747186 36 H 2.173306 4.243562 2.706446 1.091578 3.443988 37 H 2.164042 4.701769 4.015606 1.092059 2.717042 38 H 3.226221 2.421450 2.732597 3.781502 3.762005 39 H 3.769408 3.874788 2.128752 3.656743 4.961567 40 H 5.135320 5.076529 3.422166 5.611401 6.452045 41 H 5.629380 5.706962 3.420855 5.400721 7.035291 42 H 5.099742 2.872217 3.948238 6.410033 5.617218 43 H 4.949721 5.470761 7.201884 5.791736 3.495961 44 H 6.495787 4.466377 5.025923 7.293298 6.997988 45 H 6.352805 6.889772 8.610492 6.900442 4.854732 46 H 4.573352 5.192436 6.210607 4.641088 3.716653 47 H 8.298116 8.735170 10.428345 8.649390 6.869503 48 H 7.047803 7.489643 8.572323 6.995842 6.137036 16 17 18 19 20 16 C 0.000000 17 C 2.366889 0.000000 18 C 6.635354 6.828596 0.000000 19 C 1.381779 2.781434 7.992325 0.000000 20 C 2.750820 1.389684 8.159446 2.421517 0.000000 21 C 3.769638 4.311517 6.816997 4.527014 4.993139 22 C 6.655111 7.304415 1.365197 8.002662 8.564660 23 C 2.360054 2.382038 8.644507 1.383894 1.382869 24 C 7.910899 7.809358 1.474493 9.261179 9.175748 25 C 4.891166 4.334207 7.260415 5.558803 5.060128 26 C 9.121322 9.165251 2.508668 10.484459 10.527400 27 C 8.106525 7.588027 2.483229 9.409996 8.959783 28 C 10.315087 10.158769 3.777501 11.671759 11.534955 29 C 9.425997 8.755578 3.761359 10.712966 10.117862 30 C 10.455167 9.978940 4.268890 11.779103 11.352877 31 C 11.804606 11.200346 5.702491 13.114615 12.565326 32 H 2.729788 3.852029 4.308358 3.955170 4.812967 33 H 4.129960 4.489631 3.626774 5.458376 5.741186 34 H 2.885705 4.121149 4.780076 4.156927 5.109666 35 H 4.552378 3.852905 4.097670 5.573795 5.002745 36 H 3.362252 3.015726 5.347668 4.145230 3.856057 37 H 4.532831 4.638880 4.297140 5.494377 5.581558 38 H 4.018353 2.897996 4.944750 5.073283 4.217197 39 H 3.347102 1.082492 6.631204 3.863877 2.145348 40 H 2.150127 3.863740 8.636984 1.082365 3.407025 41 H 3.833806 2.163783 8.933974 3.395298 1.083100 42 H 3.710042 4.810311 7.082231 4.395751 5.372816 43 H 7.574774 8.343684 2.209171 8.910695 9.590369 44 H 5.775101 4.881800 7.971046 6.338502 5.513400 45 H 9.244579 9.555603 2.738142 10.608429 10.890554 46 H 7.343579 6.628041 2.670558 8.603719 7.989605 47 H 11.246295 11.188531 4.651248 12.610946 12.562919 48 H 9.763389 8.835879 4.628228 10.997279 10.166743 21 22 23 24 25 21 C 0.000000 22 C 6.880607 0.000000 23 C 5.064256 8.843604 0.000000 24 C 7.801801 2.536035 9.801137 0.000000 25 C 2.091194 7.685063 5.606800 7.944675 0.000000 26 C 8.860503 3.022987 11.099175 1.399524 9.080786 27 C 7.935865 3.768086 9.760250 1.398744 7.719926 28 C 9.888339 4.404302 12.203577 2.419873 9.895711 29 C 9.066204 4.948837 10.994457 2.420080 8.658571 30 C 9.984289 5.207751 12.159501 2.794550 9.706268 31 C 11.209824 6.617693 13.434775 4.228168 10.780785 32 H 4.949137 4.215078 4.826868 5.691283 6.038588 33 H 3.193707 3.839996 6.118127 4.645514 3.874285 34 H 2.645611 4.611907 5.095523 6.040789 4.138836 35 H 6.409654 4.862977 5.733024 4.902850 6.530195 36 H 6.161388 5.777427 4.326181 6.400368 6.584785 37 H 7.009990 4.625309 5.934188 5.362602 7.595257 38 H 3.695609 5.686202 5.118016 5.628653 3.157447 39 H 4.696347 7.296542 3.367230 7.442265 4.278075 40 H 5.035402 8.496604 2.160035 9.970282 6.305339 41 H 5.777112 9.440995 2.140337 9.854878 5.525868 42 H 1.080579 6.939326 5.169354 8.182882 3.150112 43 H 7.618883 1.079310 9.814692 2.940470 8.493798 44 H 3.135753 8.509036 6.193286 8.515075 1.080715 45 H 9.031146 2.726056 11.340357 2.160159 9.479415 46 H 7.314634 4.032174 8.856390 2.142791 6.986080 47 H 10.750798 5.063813 13.193001 3.402076 10.820631 48 H 9.375181 5.889376 11.147569 3.402558 8.735733 26 27 28 29 30 26 C 0.000000 27 C 2.409310 0.000000 28 C 1.383314 2.783526 0.000000 29 C 2.783745 1.384233 2.421357 0.000000 30 C 2.406322 2.406107 1.398608 1.397537 0.000000 31 C 3.716926 3.717436 2.452550 2.452389 1.433618 32 H 6.806187 6.142937 8.073167 7.520436 8.388470 33 H 5.736654 4.930761 6.830644 6.167167 7.018859 34 H 7.075062 6.482720 8.288749 7.787902 8.606550 35 H 6.227931 4.704732 7.170655 5.889607 7.028357 36 H 7.682748 6.377825 8.743531 7.616920 8.717735 37 H 6.505338 5.570991 7.606559 6.820890 7.746989 38 H 6.959462 5.264425 7.808696 6.337668 7.540713 39 H 8.828120 7.041840 9.713922 8.116878 9.400316 40 H 11.134063 10.228131 12.370325 11.558453 12.567954 41 H 11.231641 9.510370 12.167410 10.591569 11.879084 42 H 9.170877 8.480535 10.278966 9.666298 10.507309 43 H 2.912051 4.308445 4.245401 5.306989 5.283488 44 H 9.651468 8.139891 10.355294 8.957032 10.039358 45 H 1.083697 3.397472 2.129152 3.867347 3.382446 46 H 3.386724 1.082532 3.865996 2.144599 3.390897 47 H 2.144442 3.867246 1.083728 3.403166 2.155365 48 H 3.867590 2.145876 3.403181 1.083852 2.154070 31 32 33 34 35 31 C 0.000000 32 H 9.793534 0.000000 33 H 8.338295 3.262041 0.000000 34 H 9.970614 2.608029 1.777031 0.000000 35 H 8.275114 3.056808 4.259669 4.741551 0.000000 36 H 10.002122 2.497785 4.719910 4.531971 1.773570 37 H 9.062058 2.474269 4.856419 4.875064 1.772140 38 H 8.708980 4.038317 2.607496 3.470378 3.481546 39 H 10.552485 4.315931 4.532526 4.584001 3.553609 40 H 13.930380 4.477577 6.132900 4.634551 6.441420 41 H 13.029025 5.793198 6.596495 6.110298 5.567847 42 H 11.779201 4.913094 3.572900 2.544496 6.844466 43 H 6.622521 5.148568 4.681820 5.396224 5.917354 44 H 11.016387 6.969657 4.771371 5.190959 7.127526 45 H 4.579758 6.834970 5.941038 7.096042 6.686135 46 H 4.594197 5.577804 4.439792 5.974646 3.856380 47 H 2.673768 8.949110 7.719370 9.128669 8.186468 48 H 2.673287 8.049490 6.653478 8.308394 6.110154 36 37 38 39 40 36 H 0.000000 37 H 1.769728 0.000000 38 H 3.983498 4.816156 0.000000 39 H 3.171224 4.713245 2.412047 0.000000 40 H 4.946607 6.136671 6.050787 4.946152 0.000000 41 H 4.526202 6.290546 4.766901 2.496880 4.293129 42 H 6.430899 7.186888 4.525825 5.368972 4.684994 43 H 6.811454 5.584116 6.681780 8.356878 9.336480 44 H 7.267727 8.342320 3.680734 4.660608 7.119974 45 H 7.986375 6.708023 7.486549 9.330433 11.168633 46 H 5.554641 4.968904 4.349022 6.024966 9.475115 47 H 9.725467 8.515147 8.839756 10.770502 13.271130 48 H 7.866586 7.239303 6.418261 8.090504 11.901260 41 42 43 44 45 41 H 0.000000 42 H 6.245693 0.000000 43 H 10.485589 7.604379 0.000000 44 H 5.789642 4.165894 9.320211 0.000000 45 H 11.665485 9.218014 2.251312 10.132731 0.000000 46 H 8.493883 7.926520 4.779748 7.379689 4.288945 47 H 13.217003 11.092863 4.694300 11.288036 2.451785 48 H 10.537079 10.066599 6.327536 8.913774 4.951171 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476994 4.298002 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): 0.2745768 0.0626674 0.0595701 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 3093.8233603536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.99D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2427 666. Error on total polarization charges = 0.02289 SCF Done: E(RCAM-B3LYP) = -1795.21293728 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0029 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 0.11503638D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2427 666. 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 8 New state 4 was old state 11 New state 5 was old state 7 New state 6 was old state 2 New state 7 was old state 20 New state 8 was old state 21 New state 9 was old state 6 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 8 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 162 NMult 154 NNew 8 Iteration 9 Dimension 170 NMult 162 NNew 8 Iteration 10 Dimension 174 NMult 170 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 2.2705 0.7377 -1.2298 7.2117 0.7806 2 -0.6849 -0.0097 -0.2424 0.5280 0.0630 3 1.1157 0.1197 0.0478 1.2614 0.1623 4 0.2140 -0.0097 0.2520 0.1094 0.0144 5 -0.0126 0.0411 0.0178 0.0022 0.0003 6 -0.0825 0.0646 -0.1031 0.0216 0.0030 7 -0.8984 -0.3261 0.5167 1.1804 0.1679 8 -0.9175 0.2951 -0.9261 1.7866 0.2599 9 -0.4409 0.1073 -0.7589 0.7817 0.1141 10 -0.2213 -0.0834 0.2649 0.1261 0.0188 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3683 -0.1195 0.1997 0.1898 0.7792 2 0.1219 0.0016 0.0434 0.0168 0.0624 3 -0.2153 -0.0229 -0.0108 0.0470 0.1623 4 -0.0425 0.0022 -0.0516 0.0045 0.0151 5 0.0025 -0.0083 -0.0038 0.0001 0.0003 6 0.0163 -0.0102 0.0225 0.0009 0.0028 7 0.1916 0.0701 -0.1104 0.0538 0.1681 8 0.2010 -0.0659 0.2022 0.0857 0.2617 9 0.0967 -0.0227 0.1667 0.0377 0.1147 10 0.0485 0.0182 -0.0596 0.0062 0.0186 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1451 -1.7335 -1.3010 2 -0.1431 0.2455 0.3195 3 0.3076 -1.2916 -0.8714 4 0.0477 -0.0772 0.0080 5 -0.7566 -0.1914 0.0125 6 0.2387 -0.1874 -0.3748 7 -0.0062 1.5556 0.9197 8 -0.5619 -2.3044 -0.3438 9 0.5785 -1.6306 -0.2999 10 0.1184 0.8338 0.3123 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.8588 0.3297 0.6292 -0.7575 1.3463 -0.3653 2 1.2854 -0.0511 0.0955 -0.0168 0.1611 -0.1042 3 -0.7480 0.1048 -0.6311 -0.2758 1.0948 0.4337 4 0.6980 -0.0817 0.1374 0.0669 0.4555 0.0497 5 -0.2304 -0.0311 0.0362 -0.0352 0.0124 0.1789 6 0.1652 0.0727 -0.0194 -0.0449 0.1937 -0.0246 7 2.3026 -0.1498 0.0521 0.5154 -1.2090 0.0157 8 1.7220 0.0924 0.2263 -0.4652 1.5045 -0.1519 9 1.6077 0.0135 0.1483 -0.2241 1.2183 -0.2984 10 -1.3273 0.2347 -0.0938 -0.0959 -0.5546 0.1500 <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 -93.8804 173.0520 -75.9296 1.0807 89.95 2 26.2346 -30.6767 -8.0738 -4.1720 93.28 3 122.8533 -280.5975 58.0067 -33.2458 94.53 4 -9.0055 -1.9765 1.6469 -3.1117 115.41 5 3.1373 -2.8785 -1.5288 -0.4233 92.80 6 -9.3224 -6.5957 7.0712 -2.9490 100.67 7 58.4402 -70.9403 33.3015 6.9338 89.14 8 141.9185 -192.7201 -48.0804 -32.9607 92.49 9 -36.5779 23.3425 152.0846 46.2831 82.76 10 19.6879 -17.9122 5.6310 2.4689 88.11 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) 1 232.9513 904.2707 -1131.4746 1.9158 2 -69.2943 1.6884 54.7698 -4.2787 3 -242.6630 109.3302 29.4828 -34.6167 4 -7.2158 -0.5282 -1.4347 -3.0596 5 -6.7444 5.5673 -0.1581 -0.4450 6 13.9279 8.5540 -27.3172 -1.6118 7 -3.9185 358.7541 -336.0686 6.2557 8 -364.6169 480.8917 -225.1217 -36.2823 9 180.3413 123.7185 -160.9227 47.7124 10 18.5202 49.1864 -58.4908 3.0719 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8361 -0.0881 -0.2455 1.1698 0.7799 2 -0.0835 -0.0000 -0.0105 0.0940 0.0627 3 -0.2402 -0.0027 -0.0005 0.2434 0.1623 4 -0.0091 -0.0000 -0.0130 0.0221 0.0148 5 -0.0000 -0.0003 -0.0001 0.0004 0.0003 6 -0.0013 -0.0007 -0.0023 0.0043 0.0029 7 -0.1721 -0.0228 -0.0570 0.2520 0.1680 8 -0.1844 -0.0195 -0.1873 0.3912 0.2608 9 -0.0426 -0.0024 -0.1265 0.1716 0.1144 10 -0.0107 -0.0015 -0.0158 0.0281 0.0187 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.4179 eV 280.64 nm f=0.7806 =0.000 113 -> 114 0.68594 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.05058342 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 4.8714 eV 254.52 nm f=0.0630 =0.000 110 -> 114 0.46744 113 -> 115 -0.43922 113 -> 118 -0.17134 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2505 eV 236.14 nm f=0.1623 =0.000 106 -> 114 -0.11435 110 -> 114 0.30411 113 -> 115 0.47226 113 -> 118 -0.23051 113 -> 120 0.23360 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3892 eV 230.06 nm f=0.0144 =0.000 111 -> 115 0.10230 111 -> 118 -0.21276 111 -> 120 -0.18739 111 -> 121 0.16175 112 -> 116 0.50104 112 -> 117 -0.19487 112 -> 118 0.11289 113 -> 116 0.10688 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4798 eV 226.26 nm f=0.0003 =0.000 105 -> 114 0.13757 105 -> 115 -0.13120 108 -> 114 0.33066 108 -> 115 -0.30552 108 -> 118 0.13273 108 -> 120 -0.16256 109 -> 114 0.25744 109 -> 115 -0.24227 109 -> 118 0.10516 109 -> 120 -0.12115 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7444 eV 215.83 nm f=0.0030 =0.000 113 -> 117 0.21398 113 -> 119 0.27076 113 -> 123 -0.16950 113 -> 124 -0.24076 113 -> 126 0.30783 113 -> 127 0.14831 113 -> 129 0.11326 113 -> 131 0.14738 113 -> 138 -0.14995 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8062 eV 213.54 nm f=0.1679 =0.000 106 -> 115 0.14899 107 -> 114 0.41992 108 -> 114 0.13469 109 -> 114 -0.24741 110 -> 114 -0.19695 111 -> 114 -0.13227 112 -> 114 0.20397 113 -> 118 -0.17231 113 -> 120 0.11956 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9383 eV 208.79 nm f=0.2599 =0.000 106 -> 114 0.10365 107 -> 114 0.15188 108 -> 114 -0.13470 108 -> 115 -0.18725 109 -> 114 -0.27245 110 -> 114 0.25459 112 -> 115 -0.10815 113 -> 115 0.12180 113 -> 116 -0.13769 113 -> 118 0.30192 113 -> 120 -0.15515 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.9557 eV 208.18 nm f=0.1141 =0.000 105 -> 114 0.10572 107 -> 114 0.12969 108 -> 114 0.34816 108 -> 115 0.19889 109 -> 114 0.14059 109 -> 115 0.18950 110 -> 114 0.18920 112 -> 114 0.12810 113 -> 115 0.10001 113 -> 116 -0.10088 113 -> 118 0.22336 113 -> 120 -0.13146 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.0766 eV 204.04 nm f=0.0188 =0.000 111 -> 116 0.31515 111 -> 117 -0.12313 112 -> 115 -0.12873 112 -> 118 0.25612 112 -> 119 0.11496 112 -> 120 0.19802 112 -> 121 -0.16790 113 -> 116 -0.16099 113 -> 117 -0.23518 113 -> 120 0.15301 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.96492 -24.78576 -24.78100 -19.20370 -14.49298 Alpha occ. eigenvalues -- -14.43234 -14.40130 -14.39671 -14.39610 -10.35543 Alpha occ. eigenvalues -- -10.35203 -10.34009 -10.32869 -10.32538 -10.31064 Alpha occ. eigenvalues -- -10.30616 -10.30436 -10.29958 -10.29846 -10.28637 Alpha occ. eigenvalues -- -10.28521 -10.27835 -10.27673 -10.27603 -10.27545 Alpha occ. eigenvalues -- -10.27103 -10.27010 -10.26800 -10.26425 -10.26385 Alpha occ. eigenvalues -- -10.23719 -8.05340 -6.01707 -6.01327 -6.01059 Alpha occ. eigenvalues -- -1.33215 -1.32913 -1.19088 -1.12936 -1.06799 Alpha occ. eigenvalues -- -1.01043 -1.00924 -0.97516 -0.97347 -0.94762 Alpha occ. eigenvalues -- -0.91735 -0.89613 -0.89046 -0.86392 -0.85681 Alpha occ. eigenvalues -- -0.85557 -0.83555 -0.81711 -0.76057 -0.74383 Alpha occ. eigenvalues -- -0.72780 -0.72537 -0.72518 -0.71283 -0.69228 Alpha occ. eigenvalues -- -0.68666 -0.67046 -0.65606 -0.64399 -0.63127 Alpha occ. eigenvalues -- -0.62560 -0.61918 -0.60755 -0.59810 -0.58128 Alpha occ. eigenvalues -- -0.57939 -0.57245 -0.56234 -0.55802 -0.55609 Alpha occ. eigenvalues -- -0.54540 -0.53834 -0.52981 -0.52900 -0.51882 Alpha occ. eigenvalues -- -0.51784 -0.51443 -0.51103 -0.50668 -0.50290 Alpha occ. eigenvalues -- -0.49221 -0.48256 -0.47873 -0.47346 -0.46705 Alpha occ. eigenvalues -- -0.45711 -0.45661 -0.44828 -0.44410 -0.44055 Alpha occ. eigenvalues -- -0.44013 -0.43720 -0.43219 -0.42971 -0.42019 Alpha occ. eigenvalues -- -0.41418 -0.40218 -0.37851 -0.37298 -0.36578 Alpha occ. eigenvalues -- -0.36210 -0.35081 -0.34707 -0.34305 -0.33536 Alpha occ. eigenvalues -- -0.33053 -0.31655 -0.28827 Alpha virt. eigenvalues -- -0.03545 0.00031 0.00958 0.01233 0.01687 Alpha virt. eigenvalues -- 0.01790 0.02352 0.02387 0.02480 0.02964 Alpha virt. eigenvalues -- 0.03022 0.03303 0.03748 0.04444 0.04586 Alpha virt. eigenvalues -- 0.04712 0.04893 0.05294 0.05803 0.06111 Alpha virt. eigenvalues -- 0.06451 0.06505 0.06634 0.06870 0.06990 Alpha virt. eigenvalues -- 0.07268 0.07594 0.08005 0.08218 0.08418 Alpha virt. eigenvalues -- 0.08869 0.09133 0.09441 0.09869 0.10106 Alpha virt. eigenvalues -- 0.10392 0.10872 0.11044 0.11229 0.11632 Alpha virt. eigenvalues -- 0.11729 0.12214 0.12428 0.12650 0.12891 Alpha virt. eigenvalues -- 0.13053 0.13404 0.13691 0.13867 0.14005 Alpha virt. eigenvalues -- 0.14088 0.14201 0.14356 0.14580 0.14816 Alpha virt. eigenvalues -- 0.14951 0.15152 0.15357 0.15486 0.15683 Alpha virt. eigenvalues -- 0.15910 0.16070 0.16415 0.16500 0.16600 Alpha virt. eigenvalues -- 0.16823 0.17300 0.17378 0.17610 0.17834 Alpha virt. eigenvalues -- 0.17900 0.18123 0.18387 0.18796 0.18934 Alpha virt. eigenvalues -- 0.18996 0.19211 0.19570 0.19767 0.20001 Alpha virt. eigenvalues -- 0.20086 0.20567 0.20892 0.21097 0.21246 Alpha virt. eigenvalues -- 0.21542 0.21651 0.21900 0.21989 0.22088 Alpha virt. eigenvalues -- 0.22442 0.22606 0.22788 0.22958 0.23351 Alpha virt. eigenvalues -- 0.23692 0.23835 0.24107 0.24327 0.24882 Alpha virt. eigenvalues -- 0.25072 0.25281 0.25512 0.25793 0.25935 Alpha virt. eigenvalues -- 0.26116 0.26297 0.26603 0.26781 0.26919 Alpha virt. eigenvalues -- 0.27151 0.27179 0.27429 0.27909 0.27955 Alpha virt. eigenvalues -- 0.28181 0.28387 0.28657 0.29173 0.29194 Alpha virt. eigenvalues -- 0.29405 0.29748 0.29773 0.29989 0.30345 Alpha virt. eigenvalues -- 0.30429 0.30824 0.30898 0.31164 0.31274 Alpha virt. eigenvalues -- 0.31581 0.31725 0.31857 0.32176 0.32272 Alpha virt. eigenvalues -- 0.32790 0.32948 0.33229 0.33600 0.33806 Alpha virt. eigenvalues -- 0.33977 0.34175 0.34458 0.34512 0.35075 Alpha virt. eigenvalues -- 0.35214 0.35568 0.35872 0.36100 0.36283 Alpha virt. eigenvalues -- 0.36892 0.37110 0.37287 0.37453 0.37976 Alpha virt. eigenvalues -- 0.38304 0.38547 0.38611 0.38903 0.39319 Alpha virt. eigenvalues -- 0.39703 0.39947 0.40173 0.40669 0.40916 Alpha virt. eigenvalues -- 0.41167 0.41354 0.41718 0.42011 0.42519 Alpha virt. eigenvalues -- 0.42723 0.42850 0.43446 0.43680 0.43972 Alpha virt. eigenvalues -- 0.44355 0.44523 0.44609 0.45045 0.45747 Alpha virt. eigenvalues -- 0.45850 0.46185 0.46439 0.46824 0.46880 Alpha virt. eigenvalues -- 0.47337 0.47646 0.48101 0.48235 0.48680 Alpha virt. eigenvalues -- 0.49116 0.49472 0.49940 0.50145 0.50382 Alpha virt. eigenvalues -- 0.50668 0.50975 0.51319 0.51650 0.51936 Alpha virt. eigenvalues -- 0.52164 0.52325 0.53060 0.53196 0.53510 Alpha virt. eigenvalues -- 0.54358 0.54490 0.54955 0.55052 0.55356 Alpha virt. eigenvalues -- 0.55711 0.56557 0.56826 0.57140 0.57283 Alpha virt. eigenvalues -- 0.57987 0.58438 0.58544 0.58836 0.59338 Alpha virt. eigenvalues -- 0.59784 0.60073 0.60605 0.60847 0.61069 Alpha virt. eigenvalues -- 0.61521 0.61660 0.61705 0.62647 0.62944 Alpha virt. eigenvalues -- 0.63302 0.63464 0.63781 0.63846 0.64128 Alpha virt. eigenvalues -- 0.64442 0.65015 0.65486 0.66078 0.66189 Alpha virt. eigenvalues -- 0.66427 0.66536 0.67144 0.67534 0.67855 Alpha virt. eigenvalues -- 0.68285 0.68366 0.68668 0.69036 0.69438 Alpha virt. eigenvalues -- 0.70187 0.70357 0.70525 0.70892 0.71192 Alpha virt. eigenvalues -- 0.71510 0.72035 0.72287 0.72606 0.73011 Alpha virt. eigenvalues -- 0.73353 0.73463 0.73820 0.74242 0.74379 Alpha virt. eigenvalues -- 0.74624 0.75113 0.75510 0.75869 0.76129 Alpha virt. eigenvalues -- 0.76252 0.76775 0.77182 0.77625 0.78161 Alpha virt. eigenvalues -- 0.78320 0.78600 0.78956 0.79031 0.79514 Alpha virt. eigenvalues -- 0.79883 0.80013 0.80481 0.80581 0.80986 Alpha virt. eigenvalues -- 0.81257 0.81495 0.81875 0.82194 0.82241 Alpha virt. eigenvalues -- 0.82629 0.82881 0.83404 0.83476 0.83936 Alpha virt. eigenvalues -- 0.83988 0.84730 0.85152 0.85374 0.85649 Alpha virt. eigenvalues -- 0.86023 0.86320 0.86743 0.86882 0.87643 Alpha virt. eigenvalues -- 0.88022 0.88103 0.88389 0.89205 0.89399 Alpha virt. eigenvalues -- 0.89412 0.90212 0.90346 0.90697 0.91481 Alpha virt. eigenvalues -- 0.91696 0.91946 0.92438 0.92737 0.92970 Alpha virt. eigenvalues -- 0.93390 0.93966 0.94049 0.94426 0.94503 Alpha virt. eigenvalues -- 0.94660 0.95314 0.95578 0.95883 0.96218 Alpha virt. eigenvalues -- 0.96791 0.96872 0.97369 0.97449 0.97813 Alpha virt. eigenvalues -- 0.98000 0.98301 0.98868 0.98932 0.99357 Alpha virt. eigenvalues -- 0.99450 1.00425 1.00859 1.01042 1.01117 Alpha virt. eigenvalues -- 1.01352 1.02046 1.02299 1.02587 1.03044 Alpha virt. eigenvalues -- 1.03360 1.03558 1.03890 1.04461 1.05339 Alpha virt. eigenvalues -- 1.05551 1.06093 1.06559 1.06643 1.06888 Alpha virt. eigenvalues -- 1.07270 1.07786 1.08474 1.08523 1.09015 Alpha virt. eigenvalues -- 1.09912 1.10298 1.10543 1.11205 1.11725 Alpha virt. eigenvalues -- 1.12213 1.12743 1.13089 1.13456 1.13959 Alpha virt. eigenvalues -- 1.14206 1.15034 1.15650 1.15683 1.16247 Alpha virt. eigenvalues -- 1.16831 1.17265 1.17977 1.18471 1.18663 Alpha virt. eigenvalues -- 1.19094 1.19416 1.20667 1.20892 1.21318 Alpha virt. eigenvalues -- 1.21798 1.22689 1.22985 1.23368 1.24586 Alpha virt. eigenvalues -- 1.24658 1.24811 1.25302 1.26228 1.26345 Alpha virt. eigenvalues -- 1.26657 1.26850 1.27460 1.28247 1.28514 Alpha virt. eigenvalues -- 1.28626 1.29374 1.29973 1.30437 1.31699 Alpha virt. eigenvalues -- 1.32126 1.33132 1.33415 1.33953 1.34150 Alpha virt. eigenvalues -- 1.34203 1.34706 1.34972 1.35284 1.36097 Alpha virt. eigenvalues -- 1.36937 1.37479 1.38065 1.39031 1.39595 Alpha virt. eigenvalues -- 1.40088 1.40396 1.41007 1.41179 1.42223 Alpha virt. eigenvalues -- 1.42484 1.43397 1.43664 1.44397 1.45295 Alpha virt. eigenvalues -- 1.45560 1.46483 1.47354 1.47883 1.48419 Alpha virt. eigenvalues -- 1.48953 1.49034 1.49769 1.49899 1.50220 Alpha virt. eigenvalues -- 1.50582 1.51390 1.51732 1.52207 1.52367 Alpha virt. eigenvalues -- 1.53363 1.53745 1.53957 1.54878 1.55882 Alpha virt. eigenvalues -- 1.57008 1.57621 1.58245 1.58941 1.59293 Alpha virt. eigenvalues -- 1.59906 1.60507 1.61381 1.61481 1.61727 Alpha virt. eigenvalues -- 1.62644 1.63623 1.64151 1.64730 1.66276 Alpha virt. eigenvalues -- 1.66455 1.66717 1.67840 1.68058 1.68745 Alpha virt. eigenvalues -- 1.70379 1.70711 1.72123 1.72410 1.73119 Alpha virt. eigenvalues -- 1.73481 1.74464 1.75669 1.76360 1.77097 Alpha virt. eigenvalues -- 1.78320 1.79705 1.80082 1.80524 1.80947 Alpha virt. eigenvalues -- 1.81897 1.83170 1.83430 1.84165 1.84843 Alpha virt. eigenvalues -- 1.85272 1.86018 1.86755 1.86870 1.87990 Alpha virt. eigenvalues -- 1.89768 1.90964 1.91007 1.92355 1.93025 Alpha virt. eigenvalues -- 1.94372 1.95285 1.95829 1.96802 1.97792 Alpha virt. eigenvalues -- 1.98300 1.98704 1.99343 2.00187 2.01231 Alpha virt. eigenvalues -- 2.01892 2.02444 2.03990 2.04366 2.04726 Alpha virt. eigenvalues -- 2.05455 2.07265 2.07851 2.07911 2.09078 Alpha virt. eigenvalues -- 2.09999 2.10640 2.10897 2.11419 2.13598 Alpha virt. eigenvalues -- 2.14262 2.15312 2.15539 2.15908 2.17354 Alpha virt. eigenvalues -- 2.18034 2.18751 2.20275 2.21176 2.22357 Alpha virt. eigenvalues -- 2.23535 2.24008 2.25190 2.25742 2.27032 Alpha virt. eigenvalues -- 2.29460 2.30605 2.31421 2.32344 2.33173 Alpha virt. eigenvalues -- 2.34304 2.35186 2.36399 2.36762 2.37538 Alpha virt. eigenvalues -- 2.39403 2.40560 2.41480 2.42539 2.43018 Alpha virt. eigenvalues -- 2.44576 2.45600 2.46300 2.47604 2.48971 Alpha virt. eigenvalues -- 2.49586 2.51027 2.53148 2.53688 2.54143 Alpha virt. eigenvalues -- 2.55206 2.55874 2.56561 2.57160 2.59094 Alpha virt. eigenvalues -- 2.59674 2.60657 2.62438 2.63382 2.63479 Alpha virt. eigenvalues -- 2.64566 2.65699 2.66194 2.68456 2.69690 Alpha virt. eigenvalues -- 2.70684 2.71460 2.72103 2.73737 2.74300 Alpha virt. eigenvalues -- 2.76662 2.78591 2.80109 2.82012 2.83376 Alpha virt. eigenvalues -- 2.84705 2.84875 2.86711 2.87464 2.88519 Alpha virt. eigenvalues -- 2.90745 2.91603 2.93192 2.94100 2.94425 Alpha virt. eigenvalues -- 2.95635 2.95904 2.96783 2.96977 2.97339 Alpha virt. eigenvalues -- 2.97707 3.00148 3.00651 3.00843 3.01198 Alpha virt. eigenvalues -- 3.02592 3.03036 3.03649 3.05124 3.06352 Alpha virt. eigenvalues -- 3.06981 3.08943 3.09288 3.09720 3.11368 Alpha virt. eigenvalues -- 3.13500 3.14202 3.15925 3.16357 3.16610 Alpha virt. eigenvalues -- 3.19077 3.19285 3.20443 3.20761 3.21393 Alpha virt. eigenvalues -- 3.21793 3.22482 3.23273 3.24602 3.25080 Alpha virt. eigenvalues -- 3.25708 3.26234 3.28082 3.29488 3.30096 Alpha virt. eigenvalues -- 3.30520 3.30629 3.31713 3.33096 3.33948 Alpha virt. eigenvalues -- 3.34788 3.35863 3.37218 3.37959 3.38700 Alpha virt. eigenvalues -- 3.39288 3.40043 3.40309 3.41437 3.41552 Alpha virt. eigenvalues -- 3.42593 3.43116 3.44400 3.44754 3.45440 Alpha virt. eigenvalues -- 3.46285 3.46670 3.46919 3.47418 3.48336 Alpha virt. eigenvalues -- 3.48621 3.49536 3.49810 3.50607 3.51117 Alpha virt. eigenvalues -- 3.51847 3.52331 3.52479 3.52966 3.53354 Alpha virt. eigenvalues -- 3.54200 3.55035 3.55509 3.55789 3.56339 Alpha virt. eigenvalues -- 3.56664 3.57195 3.57230 3.58553 3.59016 Alpha virt. eigenvalues -- 3.60158 3.61487 3.62509 3.62846 3.63466 Alpha virt. eigenvalues -- 3.64187 3.64850 3.65693 3.66664 3.66778 Alpha virt. eigenvalues -- 3.67250 3.67541 3.67930 3.68299 3.69095 Alpha virt. eigenvalues -- 3.69635 3.70555 3.70970 3.71320 3.72359 Alpha virt. eigenvalues -- 3.72751 3.73338 3.73784 3.73874 3.74255 Alpha virt. eigenvalues -- 3.74732 3.75662 3.76006 3.76503 3.77327 Alpha virt. eigenvalues -- 3.77830 3.78484 3.79032 3.79748 3.80815 Alpha virt. eigenvalues -- 3.81802 3.82015 3.82219 3.83664 3.84224 Alpha virt. eigenvalues -- 3.84562 3.85544 3.86028 3.86675 3.87766 Alpha virt. eigenvalues -- 3.89624 3.90427 3.91044 3.91176 3.91837 Alpha virt. eigenvalues -- 3.92191 3.93291 3.93809 3.95393 3.95476 Alpha virt. eigenvalues -- 3.96900 3.97327 3.98199 3.98771 3.99316 Alpha virt. eigenvalues -- 4.01263 4.02578 4.03927 4.04840 4.05189 Alpha virt. eigenvalues -- 4.05987 4.07132 4.07948 4.08666 4.10794 Alpha virt. eigenvalues -- 4.11496 4.12626 4.13344 4.13753 4.14374 Alpha virt. eigenvalues -- 4.14658 4.15946 4.16650 4.17789 4.19800 Alpha virt. eigenvalues -- 4.20589 4.21374 4.22852 4.23688 4.24415 Alpha virt. eigenvalues -- 4.25645 4.26631 4.28437 4.29324 4.31288 Alpha virt. eigenvalues -- 4.32363 4.33699 4.34186 4.37299 4.38955 Alpha virt. eigenvalues -- 4.46284 4.46970 4.48198 4.51315 4.59473 Alpha virt. eigenvalues -- 4.59828 4.60926 4.63330 4.64529 4.64941 Alpha virt. eigenvalues -- 4.71518 4.75610 4.76776 4.83835 4.86966 Alpha virt. eigenvalues -- 4.88500 4.88886 4.90631 4.91718 4.93938 Alpha virt. eigenvalues -- 4.94750 5.02551 5.08191 5.09978 5.10765 Alpha virt. eigenvalues -- 5.11649 5.13865 5.15073 5.15548 5.17779 Alpha virt. eigenvalues -- 5.18954 5.21013 5.21581 5.25958 5.26576 Alpha virt. eigenvalues -- 5.30585 5.33502 5.35059 5.35859 5.37880 Alpha virt. eigenvalues -- 5.40143 5.42531 5.47501 5.48618 5.53920 Alpha virt. eigenvalues -- 5.61771 5.62221 5.65179 5.73470 5.74446 Alpha virt. eigenvalues -- 5.82984 5.87338 6.00794 6.03676 6.41394 Alpha virt. eigenvalues -- 6.51809 6.56733 6.69282 6.82313 6.93255 Alpha virt. eigenvalues -- 7.07770 7.17384 7.27277 7.34267 7.57293 Alpha virt. eigenvalues -- 8.24897 8.33635 8.35156 8.35757 8.37090 Alpha virt. eigenvalues -- 8.38704 8.40497 8.41269 8.43184 8.46568 Alpha virt. eigenvalues -- 8.47659 8.50901 8.51099 8.51397 8.51882 Alpha virt. eigenvalues -- 8.56369 8.57183 8.58346 8.59567 8.59892 Alpha virt. eigenvalues -- 8.61174 8.61743 8.61970 8.63084 8.64643 Alpha virt. eigenvalues -- 8.64783 8.65111 8.67331 8.67394 8.69001 Alpha virt. eigenvalues -- 8.70519 8.74293 8.75259 8.78273 8.79584 Alpha virt. eigenvalues -- 8.80056 8.81329 8.83586 8.83753 8.85247 Alpha virt. eigenvalues -- 8.85607 8.86771 8.87388 8.88009 8.88978 Alpha virt. eigenvalues -- 8.91136 8.92366 8.96816 8.97931 9.01768 Alpha virt. eigenvalues -- 9.03276 9.06084 9.14722 9.24329 9.25680 Alpha virt. eigenvalues -- 9.27548 9.33459 9.34253 9.59106 9.64100 Alpha virt. eigenvalues -- 9.83423 9.86197 17.43146 17.85190 17.93865 Alpha virt. eigenvalues -- 23.77690 23.79713 23.93705 24.00404 24.05278 Alpha virt. eigenvalues -- 24.08402 24.09015 24.09972 24.11506 24.13297 Alpha virt. eigenvalues -- 24.14431 24.14948 24.16797 24.18395 24.22471 Alpha virt. eigenvalues -- 24.23898 24.24817 24.26433 24.28224 24.31888 Alpha virt. eigenvalues -- 24.32538 24.36574 35.66424 35.68785 35.79309 Alpha virt. eigenvalues -- 35.83684 35.93765 50.21939 66.89182 66.94888 Alpha virt. eigenvalues -- 189.40436 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.426731 -0.005782 0.000021 -0.005319 -0.055609 -0.144063 2 F -0.005782 9.275147 -0.001312 -0.003176 -0.009556 0.000306 3 F 0.000021 -0.001312 9.380512 0.000020 0.000032 -0.000001 4 O -0.005319 -0.003176 0.000020 8.413187 -0.031812 -0.003043 5 N -0.055609 -0.009556 0.000032 -0.031812 6.690372 0.005173 6 N -0.144063 0.000306 -0.000001 -0.003043 0.005173 7.155196 7 N -0.014808 0.002014 -0.000011 0.027285 0.143090 0.000198 8 N -0.000814 0.001183 0.000108 -0.003004 0.030464 -0.000107 9 N 0.000051 0.000000 0.000000 -0.000000 -0.000000 0.000014 10 C -0.494995 -0.106691 -0.000310 0.395085 -0.029603 -0.131650 11 C 0.378144 -0.089512 0.000437 -0.180171 -0.125945 -0.252051 12 C 0.762530 0.063955 0.001980 -0.065748 -0.776338 0.099927 13 C -0.186522 -0.049638 0.004536 -0.069361 0.150178 0.007371 14 C -0.019111 0.012553 -0.000639 0.084266 -0.015945 0.002884 15 C -1.378217 0.021143 0.000032 0.027221 -0.053995 0.229223 16 C -0.111775 0.229526 -0.022495 0.034320 0.167717 0.013443 17 C -0.063783 -0.001843 -0.071512 -0.161717 0.219353 0.012360 18 C 2.165040 0.003606 -0.000002 -0.070979 -0.036028 0.085224 19 C -0.019333 -0.033464 -0.144104 0.020603 0.029462 0.001930 20 C 0.007182 -0.004747 -0.121904 0.042143 -0.041140 0.001342 21 C 0.006512 -0.017022 -0.001211 -0.020095 0.369648 0.008946 22 C -2.438865 -0.004606 -0.000001 0.014216 0.017074 0.128194 23 C -0.011429 0.048034 0.343661 0.010391 0.055180 -0.000079 24 C 0.319088 0.000166 -0.000000 -0.016440 0.000656 -0.184815 25 C -0.001089 -0.002906 -0.000039 0.026531 -0.145856 -0.000019 26 C -0.268371 0.000008 -0.000000 -0.002726 -0.000259 0.034448 27 C 0.196409 0.000011 -0.000000 0.002513 0.002486 0.082538 28 C 0.022248 0.000001 0.000000 -0.000492 0.000009 -0.001799 29 C -0.030085 -0.000005 -0.000000 0.006758 0.000848 0.036426 30 C -0.047355 0.000000 -0.000000 0.000494 0.000288 0.023795 31 C -0.012876 -0.000000 -0.000000 0.000102 0.000030 0.001916 32 H -0.173641 0.026133 -0.000069 -0.010000 -0.022037 0.013345 33 H -0.057624 0.002909 0.000009 0.023040 0.033846 -0.033302 34 H -0.075081 -0.032545 -0.000306 0.011317 0.087185 0.007430 35 H 0.004160 -0.000517 0.000053 -0.020336 -0.000726 -0.015982 36 H -0.008608 0.001334 -0.000806 0.007795 0.008970 0.004359 37 H 0.006393 -0.000833 -0.000007 0.003690 -0.001560 0.007493 38 H 0.003334 0.000057 0.000107 0.111983 -0.004296 -0.002922 39 H -0.003096 -0.001095 -0.004900 0.018848 -0.002292 0.003704 40 H 0.001676 -0.016404 -0.012176 0.000104 -0.002616 -0.000044 41 H 0.000215 0.000674 -0.010798 -0.000095 -0.002015 -0.000036 42 H 0.000801 0.007805 0.000016 -0.000728 -0.047891 0.000308 43 H -0.217509 -0.000113 -0.000000 -0.000279 -0.000299 0.008671 44 H -0.000077 -0.000067 -0.000030 0.001599 0.030056 -0.000102 45 H 0.017434 0.000003 -0.000000 0.000183 -0.000037 0.004996 46 H -0.009226 -0.000006 -0.000000 0.005009 -0.000679 0.009997 47 H -0.000246 -0.000000 0.000000 -0.000007 0.000001 -0.000241 48 H 0.001509 0.000000 0.000000 -0.000124 0.000002 -0.000447 7 8 9 10 11 12 1 S -0.014808 -0.000814 0.000051 -0.494995 0.378144 0.762530 2 F 0.002014 0.001183 0.000000 -0.106691 -0.089512 0.063955 3 F -0.000011 0.000108 0.000000 -0.000310 0.000437 0.001980 4 O 0.027285 -0.003004 -0.000000 0.395085 -0.180171 -0.065748 5 N 0.143090 0.030464 -0.000000 -0.029603 -0.125945 -0.776338 6 N 0.000198 -0.000107 0.000014 -0.131650 -0.252051 0.099927 7 N 7.192609 -0.009964 -0.000000 -0.118716 -0.115007 -0.392065 8 N -0.009964 6.987473 0.000000 -0.000494 0.003766 0.030084 9 N -0.000000 0.000000 6.940181 -0.000007 0.000017 0.000000 10 C -0.118716 -0.000494 -0.000007 13.708812 -1.401650 -3.099501 11 C -0.115007 0.003766 0.000017 -1.401650 8.476622 0.661566 12 C -0.392065 0.030084 0.000000 -3.099501 0.661566 14.378696 13 C 0.147716 -0.015899 -0.000001 2.292911 -1.487444 -2.226440 14 C -0.022938 0.000414 0.000000 0.114371 -0.370699 -0.009605 15 C -0.015740 0.002986 0.000021 -1.687796 0.822158 0.290371 16 C 0.103133 0.006369 -0.000000 -0.478272 -0.676871 -0.831709 17 C 0.168679 0.006864 0.000000 -1.086671 -0.118900 -1.898941 18 C -0.028647 -0.000898 -0.001556 -0.843179 0.463665 0.517519 19 C -0.006254 -0.002277 0.000000 -0.869525 0.183558 0.061726 20 C -0.004761 0.006208 0.000000 -0.119086 0.376825 0.232376 21 C -0.101043 0.157249 -0.000000 -0.156770 -0.033499 -0.307337 22 C 0.018485 0.000326 -0.000006 0.522053 -0.478490 -0.490703 23 C 0.046730 0.000055 -0.000000 -0.509135 -0.194744 -0.383560 24 C -0.005629 -0.000042 0.025603 -0.087805 0.056194 0.010028 25 C 0.428005 0.260670 -0.000000 0.032131 0.002544 -0.154448 26 C -0.000400 -0.000013 0.002008 -0.031222 -0.040370 0.012441 27 C 0.001506 -0.000042 -0.004777 0.018690 -0.011481 0.016740 28 C -0.000363 -0.000003 -0.026525 -0.005002 -0.004807 0.003635 29 C 0.002918 0.000004 -0.016700 0.082663 -0.021046 -0.044316 30 C 0.000417 -0.000000 0.410547 0.016312 -0.017340 -0.006023 31 C 0.000065 0.000000 -0.034083 0.003719 -0.005183 -0.001497 32 H 0.006785 0.000680 -0.000000 -0.509255 0.361750 0.129384 33 H 0.021879 0.010612 -0.000000 0.242452 -0.044508 -0.058971 34 H 0.021598 -0.011334 0.000000 -0.075256 0.070003 -0.154357 35 H 0.002415 -0.000029 0.000001 0.038859 -0.022926 -0.031827 36 H 0.000452 0.000082 0.000000 0.031921 -0.097029 -0.071639 37 H -0.000592 0.000010 -0.000000 -0.019276 -0.066533 0.023800 38 H 0.030366 0.002932 0.000000 0.038650 -0.036743 -0.074104 39 H -0.011587 0.001059 -0.000000 0.010202 0.027598 0.006361 40 H -0.002172 0.000049 0.000000 0.014955 0.005685 0.012267 41 H -0.001535 -0.000023 0.000000 0.024450 -0.008575 0.008407 42 H -0.014383 0.002726 -0.000000 0.025393 -0.002864 0.073016 43 H 0.000043 -0.000008 -0.000020 0.017766 -0.006777 -0.018514 44 H -0.053412 -0.025390 -0.000000 0.011049 0.000857 -0.012157 45 H 0.000036 -0.000000 0.000031 -0.006755 -0.002436 0.006059 46 H -0.001563 -0.000050 -0.000294 0.031414 -0.007259 -0.014187 47 H -0.000003 -0.000000 0.000057 0.000293 0.000208 -0.000246 48 H 0.000007 0.000001 0.000602 -0.002273 0.000555 0.000996 13 14 15 16 17 18 1 S -0.186522 -0.019111 -1.378217 -0.111775 -0.063783 2.165040 2 F -0.049638 0.012553 0.021143 0.229526 -0.001843 0.003606 3 F 0.004536 -0.000639 0.000032 -0.022495 -0.071512 -0.000002 4 O -0.069361 0.084266 0.027221 0.034320 -0.161717 -0.070979 5 N 0.150178 -0.015945 -0.053995 0.167717 0.219353 -0.036028 6 N 0.007371 0.002884 0.229223 0.013443 0.012360 0.085224 7 N 0.147716 -0.022938 -0.015740 0.103133 0.168679 -0.028647 8 N -0.015899 0.000414 0.002986 0.006369 0.006864 -0.000898 9 N -0.000001 0.000000 0.000021 -0.000000 0.000000 -0.001556 10 C 2.292911 0.114371 -1.687796 -0.478272 -1.086671 -0.843179 11 C -1.487444 -0.370699 0.822158 -0.676871 -0.118900 0.463665 12 C -2.226440 -0.009605 0.290371 -0.831709 -1.898941 0.517519 13 C 9.532719 0.224829 -0.824672 1.484816 0.540838 -0.430101 14 C 0.224829 6.002173 -0.195041 0.111704 -0.265576 -0.205165 15 C -0.824672 -0.195041 11.077363 -0.253762 -0.225133 -3.403327 16 C 1.484816 0.111704 -0.253762 9.014865 0.196955 -0.115581 17 C 0.540838 -0.265576 -0.225133 0.196955 8.232955 0.060455 18 C -0.430101 -0.205165 -3.403327 -0.115581 0.060455 10.819423 19 C -1.925648 -0.042421 0.286754 -2.464188 0.055193 0.040285 20 C -1.637200 -0.109965 0.139074 -0.779514 -0.298091 0.022357 21 C 0.020174 -0.002388 -0.039783 -0.095135 -0.011465 0.024975 22 C 0.229122 -0.095114 1.347531 0.097805 0.017205 -3.400224 23 C 0.114027 -0.030834 -0.074580 0.075470 0.083170 -0.011989 24 C -0.044573 0.012815 -0.326459 -0.007060 0.003185 1.096720 25 C 0.073829 0.001063 -0.000136 0.000909 -0.006540 -0.003018 26 C -0.011524 -0.028651 -0.672381 -0.000437 0.002375 0.004166 27 C -0.000026 -0.009515 -0.172850 -0.001287 0.005368 0.030768 28 C -0.002020 0.000995 -0.051030 -0.000639 -0.000218 0.121933 29 C 0.017772 -0.008293 -0.007171 0.003328 0.001802 -0.240674 30 C 0.001563 -0.004053 -0.060843 0.000138 0.000563 -0.216403 31 C 0.000542 -0.000335 -0.000642 0.000054 0.000015 0.002945 32 H -0.251977 -0.067217 0.217633 -0.061589 -0.011881 0.055362 33 H 0.063711 -0.041172 0.052767 0.031161 0.068557 -0.050540 34 H 0.130677 0.042326 0.109909 0.071207 -0.006717 -0.132458 35 H 0.018362 0.374133 0.014033 -0.003297 0.030077 -0.018982 36 H 0.060947 0.444828 -0.060707 0.049665 0.073175 -0.009963 37 H -0.004649 0.466565 0.024819 0.005945 -0.019703 -0.032235 38 H -0.044296 -0.019090 -0.013891 -0.012236 0.099831 -0.013607 39 H -0.045543 0.012880 0.000187 -0.010806 0.372165 0.003789 40 H -0.016984 0.002470 0.001333 -0.034121 0.001205 0.000738 41 H -0.020121 0.003578 0.000785 0.003619 -0.037321 0.000029 42 H -0.015769 -0.001534 -0.000359 0.005515 0.015262 0.003076 43 H 0.007283 -0.007516 -0.010607 0.002229 0.000657 -0.189546 44 H 0.002495 0.000381 0.000463 0.001677 0.002823 -0.000516 45 H -0.001072 0.000272 -0.004958 -0.000041 -0.000205 0.019127 46 H 0.008575 -0.000459 -0.041661 -0.000650 -0.000831 -0.016144 47 H 0.000039 0.000022 0.001825 0.000003 0.000001 -0.002693 48 H -0.000404 0.000355 0.005763 0.000004 -0.000055 -0.001344 19 20 21 22 23 24 1 S -0.019333 0.007182 0.006512 -2.438865 -0.011429 0.319088 2 F -0.033464 -0.004747 -0.017022 -0.004606 0.048034 0.000166 3 F -0.144104 -0.121904 -0.001211 -0.000001 0.343661 -0.000000 4 O 0.020603 0.042143 -0.020095 0.014216 0.010391 -0.016440 5 N 0.029462 -0.041140 0.369648 0.017074 0.055180 0.000656 6 N 0.001930 0.001342 0.008946 0.128194 -0.000079 -0.184815 7 N -0.006254 -0.004761 -0.101043 0.018485 0.046730 -0.005629 8 N -0.002277 0.006208 0.157249 0.000326 0.000055 -0.000042 9 N 0.000000 0.000000 -0.000000 -0.000006 -0.000000 0.025603 10 C -0.869525 -0.119086 -0.156770 0.522053 -0.509135 -0.087805 11 C 0.183558 0.376825 -0.033499 -0.478490 -0.194744 0.056194 12 C 0.061726 0.232376 -0.307337 -0.490703 -0.383560 0.010028 13 C -1.925648 -1.637200 0.020174 0.229122 0.114027 -0.044573 14 C -0.042421 -0.109965 -0.002388 -0.095114 -0.030834 0.012815 15 C 0.286754 0.139074 -0.039783 1.347531 -0.074580 -0.326459 16 C -2.464188 -0.779514 -0.095135 0.097805 0.075470 -0.007060 17 C 0.055193 -0.298091 -0.011465 0.017205 0.083170 0.003185 18 C 0.040285 0.022357 0.024975 -3.400224 -0.011989 1.096720 19 C 9.966768 0.299850 0.034470 -0.007486 -0.149236 0.001122 20 C 0.299850 7.618029 0.003321 -0.005473 0.203069 0.001043 21 C 0.034470 0.003321 5.544849 -0.012071 0.028369 0.000470 22 C -0.007486 -0.005473 -0.012071 10.443426 0.005480 -0.867014 23 C -0.149236 0.203069 0.028369 0.005480 6.768031 -0.000347 24 C 0.001122 0.001043 0.000470 -0.867014 -0.000347 6.595884 25 C 0.003766 -0.033379 -0.074130 0.002225 0.010044 -0.000765 26 C 0.000447 0.000222 0.000939 0.588199 -0.000080 0.361490 27 C -0.000762 0.001004 0.001851 -0.758244 0.000284 0.791599 28 C -0.000012 -0.000001 0.000056 -0.430722 -0.000006 -0.271570 29 C -0.000026 -0.000594 -0.000455 0.254081 0.000129 -0.899243 30 C -0.000032 -0.000004 0.000031 0.029379 0.000016 -0.059488 31 C -0.000001 -0.000007 0.000002 0.012989 0.000001 -1.042379 32 H 0.230376 0.044832 -0.010294 0.126195 -0.005574 -0.000569 33 H -0.011043 -0.009920 -0.030049 0.000306 0.011485 0.009136 34 H -0.017914 -0.001649 0.018763 0.072488 0.015023 -0.009011 35 H -0.007804 0.008903 -0.000297 0.006973 0.002526 -0.004363 36 H -0.015767 -0.033804 0.001759 -0.002439 0.033161 0.001034 37 H 0.005575 -0.007036 0.000201 0.000291 -0.001121 -0.000089 38 H -0.022272 0.051365 0.022320 0.001084 0.019587 -0.000023 39 H 0.025378 -0.066182 -0.004966 0.001779 -0.042864 -0.000335 40 H 0.459709 0.020763 -0.000325 -0.000537 -0.160614 0.000003 41 H 0.024996 0.392671 -0.000284 -0.000034 -0.075890 0.000001 42 H -0.003560 0.007706 0.360990 -0.000705 -0.003844 0.000192 43 H 0.000006 0.000011 -0.000643 0.584006 0.000052 -0.064826 44 H 0.001601 -0.000651 -0.025619 0.000017 -0.000615 0.000071 45 H 0.000024 -0.000012 0.000106 -0.030934 -0.000003 -0.053881 46 H -0.000242 -0.000866 -0.000390 0.014896 -0.000076 -0.147854 47 H -0.000000 0.000000 -0.000004 0.008405 0.000000 0.034262 48 H 0.000007 0.000019 0.000011 -0.001460 -0.000002 0.041537 25 26 27 28 29 30 1 S -0.001089 -0.268371 0.196409 0.022248 -0.030085 -0.047355 2 F -0.002906 0.000008 0.000011 0.000001 -0.000005 0.000000 3 F -0.000039 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 O 0.026531 -0.002726 0.002513 -0.000492 0.006758 0.000494 5 N -0.145856 -0.000259 0.002486 0.000009 0.000848 0.000288 6 N -0.000019 0.034448 0.082538 -0.001799 0.036426 0.023795 7 N 0.428005 -0.000400 0.001506 -0.000363 0.002918 0.000417 8 N 0.260670 -0.000013 -0.000042 -0.000003 0.000004 -0.000000 9 N -0.000000 0.002008 -0.004777 -0.026525 -0.016700 0.410547 10 C 0.032131 -0.031222 0.018690 -0.005002 0.082663 0.016312 11 C 0.002544 -0.040370 -0.011481 -0.004807 -0.021046 -0.017340 12 C -0.154448 0.012441 0.016740 0.003635 -0.044316 -0.006023 13 C 0.073829 -0.011524 -0.000026 -0.002020 0.017772 0.001563 14 C 0.001063 -0.028651 -0.009515 0.000995 -0.008293 -0.004053 15 C -0.000136 -0.672381 -0.172850 -0.051030 -0.007171 -0.060843 16 C 0.000909 -0.000437 -0.001287 -0.000639 0.003328 0.000138 17 C -0.006540 0.002375 0.005368 -0.000218 0.001802 0.000563 18 C -0.003018 0.004166 0.030768 0.121933 -0.240674 -0.216403 19 C 0.003766 0.000447 -0.000762 -0.000012 -0.000026 -0.000032 20 C -0.033379 0.000222 0.001004 -0.000001 -0.000594 -0.000004 21 C -0.074130 0.000939 0.001851 0.000056 -0.000455 0.000031 22 C 0.002225 0.588199 -0.758244 -0.430722 0.254081 0.029379 23 C 0.010044 -0.000080 0.000284 -0.000006 0.000129 0.000016 24 C -0.000765 0.361490 0.791599 -0.271570 -0.899243 -0.059488 25 C 4.934811 -0.000208 0.000130 -0.000044 0.000733 0.000047 26 C -0.000208 6.086355 -0.462384 0.235711 0.019091 0.040906 27 C 0.000130 -0.462384 6.064445 0.096132 0.088811 -0.028212 28 C -0.000044 0.235711 0.096132 6.808747 -1.113626 0.422096 29 C 0.000733 0.019091 0.088811 -1.113626 7.059992 0.710646 30 C 0.000047 0.040906 -0.028212 0.422096 0.710646 6.836059 31 C 0.000006 -0.191241 -0.244289 0.149843 0.024182 -2.803469 32 H 0.000268 0.015366 -0.011151 -0.000875 -0.000754 0.000042 33 H -0.013394 0.000523 -0.006196 0.002462 -0.000340 0.001192 34 H 0.017560 -0.007439 0.003934 -0.001668 0.002643 0.000166 35 H -0.000105 -0.000515 0.000096 0.000087 -0.001740 0.000075 36 H -0.000119 -0.000435 0.000878 0.000028 0.000444 0.000102 37 H 0.000145 0.000707 0.001589 0.000491 -0.000239 -0.000080 38 H -0.005871 -0.000642 0.000956 -0.000163 -0.003525 -0.000130 39 H -0.000034 0.000199 -0.000072 -0.000043 0.000564 0.000050 40 H -0.000340 0.000003 -0.000003 0.000001 -0.000003 -0.000001 41 H 0.000024 -0.000002 -0.000009 0.000000 -0.000012 -0.000002 42 H -0.015002 0.000171 -0.000121 0.000013 -0.000055 0.000005 43 H 0.000084 0.090928 -0.017353 -0.032432 0.014776 0.013543 44 H 0.424031 -0.000040 -0.000121 0.000010 0.000050 0.000007 45 H 0.000007 0.394928 0.004966 0.027905 -0.019109 -0.008653 46 H 0.000141 -0.000141 0.404075 -0.022908 0.127787 0.014318 47 H 0.000000 -0.013982 -0.007851 0.376329 0.012202 -0.007917 48 H -0.000014 -0.003639 -0.022363 0.021123 0.371199 -0.008557 31 32 33 34 35 36 1 S -0.012876 -0.173641 -0.057624 -0.075081 0.004160 -0.008608 2 F -0.000000 0.026133 0.002909 -0.032545 -0.000517 0.001334 3 F -0.000000 -0.000069 0.000009 -0.000306 0.000053 -0.000806 4 O 0.000102 -0.010000 0.023040 0.011317 -0.020336 0.007795 5 N 0.000030 -0.022037 0.033846 0.087185 -0.000726 0.008970 6 N 0.001916 0.013345 -0.033302 0.007430 -0.015982 0.004359 7 N 0.000065 0.006785 0.021879 0.021598 0.002415 0.000452 8 N 0.000000 0.000680 0.010612 -0.011334 -0.000029 0.000082 9 N -0.034083 -0.000000 -0.000000 0.000000 0.000001 0.000000 10 C 0.003719 -0.509255 0.242452 -0.075256 0.038859 0.031921 11 C -0.005183 0.361750 -0.044508 0.070003 -0.022926 -0.097029 12 C -0.001497 0.129384 -0.058971 -0.154357 -0.031827 -0.071639 13 C 0.000542 -0.251977 0.063711 0.130677 0.018362 0.060947 14 C -0.000335 -0.067217 -0.041172 0.042326 0.374133 0.444828 15 C -0.000642 0.217633 0.052767 0.109909 0.014033 -0.060707 16 C 0.000054 -0.061589 0.031161 0.071207 -0.003297 0.049665 17 C 0.000015 -0.011881 0.068557 -0.006717 0.030077 0.073175 18 C 0.002945 0.055362 -0.050540 -0.132458 -0.018982 -0.009963 19 C -0.000001 0.230376 -0.011043 -0.017914 -0.007804 -0.015767 20 C -0.000007 0.044832 -0.009920 -0.001649 0.008903 -0.033804 21 C 0.000002 -0.010294 -0.030049 0.018763 -0.000297 0.001759 22 C 0.012989 0.126195 0.000306 0.072488 0.006973 -0.002439 23 C 0.000001 -0.005574 0.011485 0.015023 0.002526 0.033161 24 C -1.042379 -0.000569 0.009136 -0.009011 -0.004363 0.001034 25 C 0.000006 0.000268 -0.013394 0.017560 -0.000105 -0.000119 26 C -0.191241 0.015366 0.000523 -0.007439 -0.000515 -0.000435 27 C -0.244289 -0.011151 -0.006196 0.003934 0.000096 0.000878 28 C 0.149843 -0.000875 0.002462 -0.001668 0.000087 0.000028 29 C 0.024182 -0.000754 -0.000340 0.002643 -0.001740 0.000444 30 C -2.803469 0.000042 0.001192 0.000166 0.000075 0.000102 31 C 10.926423 -0.000036 0.000147 0.000041 0.000029 -0.000000 32 H -0.000036 0.923725 -0.008171 -0.015737 -0.006531 -0.033741 33 H 0.000147 -0.008171 0.707395 -0.075946 -0.001974 0.003419 34 H 0.000041 -0.015737 -0.075946 0.873135 0.001687 0.000581 35 H 0.000029 -0.006531 -0.001974 0.001687 0.615565 -0.031135 36 H -0.000000 -0.033741 0.003419 0.000581 -0.031135 0.613124 37 H 0.000079 -0.018397 -0.000723 -0.001797 -0.010561 -0.011865 38 H 0.000004 -0.005408 0.000500 -0.007340 0.008611 0.001171 39 H 0.000018 0.002539 0.000786 0.001675 -0.003757 -0.002797 40 H -0.000000 -0.003887 -0.000274 -0.003679 0.000123 -0.001082 41 H -0.000000 0.000348 -0.000863 0.000480 0.000431 -0.001478 42 H 0.000001 0.003307 0.006521 -0.035987 -0.000005 -0.000026 43 H 0.002251 0.009341 -0.004759 0.005098 -0.000126 -0.000078 44 H 0.000001 -0.000013 -0.002991 0.002510 -0.000038 0.000001 45 H 0.011462 -0.000377 -0.000357 -0.000731 -0.000005 -0.000033 46 H 0.022066 -0.000905 -0.002335 0.000234 -0.004200 -0.000088 47 H -0.079444 0.000006 0.000006 0.000028 0.000002 0.000001 48 H -0.083384 -0.000006 -0.000043 -0.000007 0.000185 -0.000011 37 38 39 40 41 42 1 S 0.006393 0.003334 -0.003096 0.001676 0.000215 0.000801 2 F -0.000833 0.000057 -0.001095 -0.016404 0.000674 0.007805 3 F -0.000007 0.000107 -0.004900 -0.012176 -0.010798 0.000016 4 O 0.003690 0.111983 0.018848 0.000104 -0.000095 -0.000728 5 N -0.001560 -0.004296 -0.002292 -0.002616 -0.002015 -0.047891 6 N 0.007493 -0.002922 0.003704 -0.000044 -0.000036 0.000308 7 N -0.000592 0.030366 -0.011587 -0.002172 -0.001535 -0.014383 8 N 0.000010 0.002932 0.001059 0.000049 -0.000023 0.002726 9 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C -0.019276 0.038650 0.010202 0.014955 0.024450 0.025393 11 C -0.066533 -0.036743 0.027598 0.005685 -0.008575 -0.002864 12 C 0.023800 -0.074104 0.006361 0.012267 0.008407 0.073016 13 C -0.004649 -0.044296 -0.045543 -0.016984 -0.020121 -0.015769 14 C 0.466565 -0.019090 0.012880 0.002470 0.003578 -0.001534 15 C 0.024819 -0.013891 0.000187 0.001333 0.000785 -0.000359 16 C 0.005945 -0.012236 -0.010806 -0.034121 0.003619 0.005515 17 C -0.019703 0.099831 0.372165 0.001205 -0.037321 0.015262 18 C -0.032235 -0.013607 0.003789 0.000738 0.000029 0.003076 19 C 0.005575 -0.022272 0.025378 0.459709 0.024996 -0.003560 20 C -0.007036 0.051365 -0.066182 0.020763 0.392671 0.007706 21 C 0.000201 0.022320 -0.004966 -0.000325 -0.000284 0.360990 22 C 0.000291 0.001084 0.001779 -0.000537 -0.000034 -0.000705 23 C -0.001121 0.019587 -0.042864 -0.160614 -0.075890 -0.003844 24 C -0.000089 -0.000023 -0.000335 0.000003 0.000001 0.000192 25 C 0.000145 -0.005871 -0.000034 -0.000340 0.000024 -0.015002 26 C 0.000707 -0.000642 0.000199 0.000003 -0.000002 0.000171 27 C 0.001589 0.000956 -0.000072 -0.000003 -0.000009 -0.000121 28 C 0.000491 -0.000163 -0.000043 0.000001 0.000000 0.000013 29 C -0.000239 -0.003525 0.000564 -0.000003 -0.000012 -0.000055 30 C -0.000080 -0.000130 0.000050 -0.000001 -0.000002 0.000005 31 C 0.000079 0.000004 0.000018 -0.000000 -0.000000 0.000001 32 H -0.018397 -0.005408 0.002539 -0.003887 0.000348 0.003307 33 H -0.000723 0.000500 0.000786 -0.000274 -0.000863 0.006521 34 H -0.001797 -0.007340 0.001675 -0.003679 0.000480 -0.035987 35 H -0.010561 0.008611 -0.003757 0.000123 0.000431 -0.000005 36 H -0.011865 0.001171 -0.002797 -0.001082 -0.001478 -0.000026 37 H 0.579608 -0.000663 0.000176 0.000106 -0.000177 -0.000026 38 H -0.000663 0.428836 -0.023924 -0.000395 0.000053 0.000875 39 H 0.000176 -0.023924 0.680603 0.002566 0.000009 -0.000140 40 H 0.000106 -0.000395 0.002566 0.658562 0.001538 0.000218 41 H -0.000177 0.000053 0.000009 0.001538 0.629721 -0.000052 42 H -0.000026 0.000875 -0.000140 0.000218 -0.000052 0.596903 43 H -0.001312 -0.000297 0.000055 -0.000004 0.000002 -0.000118 44 H 0.000020 -0.004960 -0.000328 -0.000014 0.000079 0.001364 45 H 0.000619 0.000118 -0.000007 -0.000000 -0.000000 0.000013 46 H 0.001002 -0.005922 0.000813 0.000002 -0.000020 -0.000020 47 H -0.000023 -0.000012 0.000000 -0.000000 0.000000 -0.000001 48 H 0.000001 0.000264 -0.000037 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.217509 -0.000077 0.017434 -0.009226 -0.000246 0.001509 2 F -0.000113 -0.000067 0.000003 -0.000006 -0.000000 0.000000 3 F -0.000000 -0.000030 -0.000000 -0.000000 0.000000 0.000000 4 O -0.000279 0.001599 0.000183 0.005009 -0.000007 -0.000124 5 N -0.000299 0.030056 -0.000037 -0.000679 0.000001 0.000002 6 N 0.008671 -0.000102 0.004996 0.009997 -0.000241 -0.000447 7 N 0.000043 -0.053412 0.000036 -0.001563 -0.000003 0.000007 8 N -0.000008 -0.025390 -0.000000 -0.000050 -0.000000 0.000001 9 N -0.000020 -0.000000 0.000031 -0.000294 0.000057 0.000602 10 C 0.017766 0.011049 -0.006755 0.031414 0.000293 -0.002273 11 C -0.006777 0.000857 -0.002436 -0.007259 0.000208 0.000555 12 C -0.018514 -0.012157 0.006059 -0.014187 -0.000246 0.000996 13 C 0.007283 0.002495 -0.001072 0.008575 0.000039 -0.000404 14 C -0.007516 0.000381 0.000272 -0.000459 0.000022 0.000355 15 C -0.010607 0.000463 -0.004958 -0.041661 0.001825 0.005763 16 C 0.002229 0.001677 -0.000041 -0.000650 0.000003 0.000004 17 C 0.000657 0.002823 -0.000205 -0.000831 0.000001 -0.000055 18 C -0.189546 -0.000516 0.019127 -0.016144 -0.002693 -0.001344 19 C 0.000006 0.001601 0.000024 -0.000242 -0.000000 0.000007 20 C 0.000011 -0.000651 -0.000012 -0.000866 0.000000 0.000019 21 C -0.000643 -0.025619 0.000106 -0.000390 -0.000004 0.000011 22 C 0.584006 0.000017 -0.030934 0.014896 0.008405 -0.001460 23 C 0.000052 -0.000615 -0.000003 -0.000076 0.000000 -0.000002 24 C -0.064826 0.000071 -0.053881 -0.147854 0.034262 0.041537 25 C 0.000084 0.424031 0.000007 0.000141 0.000000 -0.000014 26 C 0.090928 -0.000040 0.394928 -0.000141 -0.013982 -0.003639 27 C -0.017353 -0.000121 0.004966 0.404075 -0.007851 -0.022363 28 C -0.032432 0.000010 0.027905 -0.022908 0.376329 0.021123 29 C 0.014776 0.000050 -0.019109 0.127787 0.012202 0.371199 30 C 0.013543 0.000007 -0.008653 0.014318 -0.007917 -0.008557 31 C 0.002251 0.000001 0.011462 0.022066 -0.079444 -0.083384 32 H 0.009341 -0.000013 -0.000377 -0.000905 0.000006 -0.000006 33 H -0.004759 -0.002991 -0.000357 -0.002335 0.000006 -0.000043 34 H 0.005098 0.002510 -0.000731 0.000234 0.000028 -0.000007 35 H -0.000126 -0.000038 -0.000005 -0.004200 0.000002 0.000185 36 H -0.000078 0.000001 -0.000033 -0.000088 0.000001 -0.000011 37 H -0.001312 0.000020 0.000619 0.001002 -0.000023 0.000001 38 H -0.000297 -0.004960 0.000118 -0.005922 -0.000012 0.000264 39 H 0.000055 -0.000328 -0.000007 0.000813 0.000000 -0.000037 40 H -0.000004 -0.000014 -0.000000 0.000002 -0.000000 0.000000 41 H 0.000002 0.000079 -0.000000 -0.000020 0.000000 0.000001 42 H -0.000118 0.001364 0.000013 -0.000020 -0.000001 0.000000 43 H 0.830357 0.000004 -0.041738 0.000261 0.002041 -0.000428 44 H 0.000004 0.621482 -0.000000 0.000071 0.000000 -0.000002 45 H -0.041738 -0.000000 0.678677 -0.001781 -0.010976 0.001789 46 H 0.000261 0.000071 -0.001781 0.680197 0.001507 -0.014085 47 H 0.002041 0.000000 -0.010976 0.001507 0.609256 -0.000608 48 H -0.000428 -0.000002 0.001789 -0.014085 -0.000608 0.607262 Mulliken charges: 1 1 S -0.464168 2 F -0.314731 3 F -0.338892 4 O -0.623048 5 N 0.364415 6 N -0.220450 7 N -0.444838 8 N -0.441984 9 N -0.295165 10 C 0.196744 11 C 0.028708 12 C -0.279634 13 C 0.176848 14 C -0.342603 15 C 0.902348 16 C 0.249890 17 C 0.016016 18 C -0.065401 19 C 0.009766 20 C -0.204328 21 C 0.339263 22 C 0.480897 23 C -0.217350 24 C 0.732281 25 C 0.237753 26 C -0.154532 27 C -0.058671 28 C -0.322887 29 C -0.431840 30 C 0.745760 31 C -0.660063 32 H 0.062675 33 H 0.160678 34 H 0.099262 35 H 0.060393 36 H 0.044420 37 H 0.070170 38 H 0.479727 39 H 0.050802 40 H 0.071600 41 H 0.067232 42 H 0.030989 43 H 0.025837 44 H 0.024425 45 H 0.015347 46 H -0.027523 47 H 0.077762 48 H 0.086100 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.464168 2 F -0.314731 3 F -0.338892 4 O -0.143321 5 N 0.364415 6 N -0.220450 7 N -0.444838 8 N -0.441984 9 N -0.295165 10 C 0.196744 11 C 0.091383 12 C -0.019695 13 C 0.176848 14 C -0.167620 15 C 0.902348 16 C 0.249890 17 C 0.066819 18 C -0.065401 19 C 0.081365 20 C -0.137096 21 C 0.370252 22 C 0.506734 23 C -0.217350 24 C 0.732281 25 C 0.262179 26 C -0.139185 27 C -0.086193 28 C -0.245126 29 C -0.345739 30 C 0.745760 31 C -0.660063 Electronic spatial extent (au): = 17418.9338 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3655 Y= -3.7858 Z= 6.0015 Tot= 8.8960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -266.1631 YY= -196.3800 ZZ= -170.1557 XY= -6.0713 XZ= 27.6709 YZ= -6.8806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2635 YY= 14.5196 ZZ= 40.7439 XY= -6.0713 XZ= 27.6709 YZ= -6.8806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -640.1559 YYY= -1.4634 ZZZ= -30.5317 XYY= 16.8605 XXY= -155.8897 XXZ= 250.9572 XZZ= -30.0004 YZZ= 14.1716 YYZ= -36.0238 XYZ= 27.4253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27239.8764 YYYY= -3166.4365 ZZZZ= -1984.2176 XXXY= -861.3850 XXXZ= 1753.9591 YYYX= 390.2976 YYYZ= 26.2589 ZZZX= 56.4330 ZZZY= 147.4149 XXYY= -4072.6402 XXZZ= -3528.8810 YYZZ= -842.4810 XXYZ= 83.7951 YYXZ= 72.7575 ZZXY= -61.4312 N-N= 3.093823360354D+03 E-N=-1.039583185231D+04 KE= 1.790003749199D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\02-Jul-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=dmso)\\Ravuconazole_Conformer3D_ COMPOUND_CID_467825_CAM_opt_dmso_UV\\0,1\S,0,0.749798,-1.737512,2.5647 54\F,0,-3.544699,-1.106298,1.738809\F,0,-7.011416,-1.099227,-1.400906\ O,0,-0.865969,0.263093,-1.274991\N,0,-2.119851,2.042235,0.700118\N,0,1 .542427,-1.025789,0.240198\N,0,-1.828365,2.733565,-0.426535\N,0,-3.467 528,3.763726,0.717827\N,0,8.635621,0.981855,-1.647939\C,0,-1.556011,-0 .220691,-0.145603\C,0,-0.890735,-1.571525,0.260309\C,0,-1.423463,0.804 063,1.004162\C,0,-3.034829,-0.459565,-0.480228\C,0,-0.808193,-2.532645 ,-0.929498\C,0,0.475734,-1.395916,0.87409\C,0,-3.959126,-0.888179,0.46 816\C,0,-3.520919,-0.258638,-1.770995\C,0,2.648668,-0.982003,1.064964\ C,0,-5.295044,-1.110973,0.194299\C,0,-4.854974,-0.468768,-2.098659\C,0 ,-3.099139,2.671041,1.364011\C,0,2.405432,-1.334984,2.361114\C,0,-5.71 8631,-0.891298,-1.104731\C,0,3.945252,-0.568394,0.497577\C,0,-2.664339 ,3.753095,-0.371846\C,0,5.124925,-0.624402,1.248512\C,0,4.005954,-0.10 7242,-0.821566\C,0,6.332035,-0.226334,0.702633\C,0,5.208483,0.292457,- 1.378582\C,0,6.378726,0.235334,-0.616756\C,0,7.627392,0.648187,-1.1874 1\H,0,-1.53456,-2.012033,1.025094\H,0,-0.366795,1.031172,1.152133\H,0, -1.84009,0.414399,1.931127\H,0,-0.151866,-2.126561,-1.698711\H,0,-1.79 6528,-2.6987,-1.36212\H,0,-0.4103,-3.496262,-0.604357\H,0,-1.061431,1. 216377,-1.354302\H,0,-2.822696,0.064198,-2.532606\H,0,-5.975459,-1.442 97,0.967815\H,0,-5.224078,-0.310775,-3.104594\H,0,-3.501384,2.30642,2. 298303\H,0,3.091686,-1.375593,3.193169\H,0,-2.689611,4.510593,-1.14223 7\H,0,5.10776,-0.988056,2.269228\H,0,3.094107,-0.065448,-1.403515\H,0, 7.240121,-0.274157,1.292174\H,0,5.245504,0.64995,-2.40111\\Version=ES6 4L-G16RevA.03\HF=-1795.2129373\RMSD=3.806e-09\PG=C01 [X(C22H17F2N5O1S1 )]\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 1 days 10 hours 7 minutes 49.8 seconds. Elapsed time: 0 days 8 hours 32 minutes 26.6 seconds. File lengths (MBytes): RWF= 5041 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 07:28:00 2023.