Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-15029.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= 15032. 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=5000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++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=-76/1,2,3,8; 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_PW6B95D3_opt_dmso_UV ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7469 -1.56413 2.5996 F -3.55759 -0.95581 1.72974 F -6.92319 -0.95723 -1.51298 O -0.78284 0.32348 -1.21005 N -2.1909 1.98592 0.81588 N 1.56531 -1.04117 0.23348 N -1.98312 2.72935 -0.29191 N -3.80683 3.45448 0.81144 N 8.66753 0.76022 -1.74554 C -1.50406 -0.18139 -0.1132 C -0.86295 -1.54277 0.27272 C -1.38122 0.81403 1.05996 C -2.96862 -0.39399 -0.4871 C -0.77457 -2.4705 -0.93568 C 0.49356 -1.36072 0.88691 C -3.92962 -0.7734 0.44284 C -3.40721 -0.2129 -1.79595 C 2.6585 -0.93243 1.06172 C -5.26053 -0.96939 0.1336 C -4.73393 -0.39905 -2.15955 C -3.28671 2.42144 1.44993 C 2.39919 -1.17955 2.38259 C -5.63709 -0.77451 -1.18309 C 3.95596 -0.57293 0.48037 C -2.97723 3.59704 -0.2467 C 5.12094 -0.52781 1.25386 C 4.03753 -0.26653 -0.88195 C 6.3331 -0.18461 0.68781 C 5.24498 0.07729 -1.45972 C 6.40146 0.12043 -0.67583 C 7.65155 0.47355 -1.26574 H -1.51617 -1.98454 1.02581 H -0.33895 1.11595 1.14565 H -1.70555 0.37691 1.99911 H -0.10174 -2.04748 -1.67723 H -1.75632 -2.60698 -1.386 H -0.39378 -3.44414 -0.63277 H -1.02718 1.25951 -1.30051 H -2.67951 0.07528 -2.53958 H -5.97172 -1.25939 0.8913 H -5.06686 -0.2577 -3.17675 H -3.65408 1.96772 2.35511 H 3.07391 -1.15835 3.22086 H -3.09929 4.35641 -1.0007 H 5.08578 -0.76699 2.30709 H 3.13799 -0.30147 -1.47786 H 7.2277 -0.15341 1.29244 H 5.29906 0.31306 -2.51265 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746895 -1.564130 2.599604 2 9 0 -3.557590 -0.955808 1.729736 3 9 0 -6.923194 -0.957234 -1.512983 4 8 0 -0.782839 0.323479 -1.210053 5 7 0 -2.190902 1.985917 0.815882 6 7 0 1.565310 -1.041174 0.233482 7 7 0 -1.983116 2.729345 -0.291913 8 7 0 -3.806827 3.454479 0.811443 9 7 0 8.667533 0.760221 -1.745544 10 6 0 -1.504055 -0.181388 -0.113204 11 6 0 -0.862954 -1.542767 0.272723 12 6 0 -1.381218 0.814033 1.059958 13 6 0 -2.968623 -0.393990 -0.487100 14 6 0 -0.774574 -2.470500 -0.935676 15 6 0 0.493555 -1.360723 0.886912 16 6 0 -3.929622 -0.773398 0.442843 17 6 0 -3.407213 -0.212903 -1.795949 18 6 0 2.658498 -0.932430 1.061721 19 6 0 -5.260531 -0.969394 0.133598 20 6 0 -4.733926 -0.399049 -2.159553 21 6 0 -3.286713 2.421442 1.449933 22 6 0 2.399191 -1.179554 2.382593 23 6 0 -5.637087 -0.774508 -1.183089 24 6 0 3.955956 -0.572925 0.480369 25 6 0 -2.977226 3.597038 -0.246699 26 6 0 5.120944 -0.527810 1.253861 27 6 0 4.037532 -0.266529 -0.881950 28 6 0 6.333095 -0.184606 0.687814 29 6 0 5.244977 0.077293 -1.459718 30 6 0 6.401463 0.120425 -0.675832 31 6 0 7.651551 0.473554 -1.265737 32 1 0 -1.516167 -1.984540 1.025812 33 1 0 -0.338948 1.115954 1.145649 34 1 0 -1.705547 0.376914 1.999105 35 1 0 -0.101742 -2.047477 -1.677233 36 1 0 -1.756315 -2.606976 -1.385999 37 1 0 -0.393781 -3.444136 -0.632773 38 1 0 -1.027183 1.259509 -1.300506 39 1 0 -2.679512 0.075282 -2.539577 40 1 0 -5.971723 -1.259388 0.891296 41 1 0 -5.066856 -0.257696 -3.176754 42 1 0 -3.654081 1.967722 2.355114 43 1 0 3.073914 -1.158349 3.220856 44 1 0 -3.099286 4.356411 -1.000701 45 1 0 5.085778 -0.766994 2.307093 46 1 0 3.137993 -0.301469 -1.477862 47 1 0 7.227704 -0.153412 1.292439 48 1 0 5.299060 0.313056 -2.512648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433432 0.000000 3 F 8.724217 4.673598 0.000000 4 O 4.518478 4.240068 6.279805 0.000000 5 N 4.941169 3.369972 6.039895 2.975022 0.000000 6 N 2.557698 5.337618 8.666711 3.075691 4.859177 7 N 5.852158 4.488473 6.283808 2.841098 1.350211 8 N 7.008590 4.511764 5.880299 4.799386 2.183554 9 N 9.328420 12.824818 15.686762 9.475602 11.223584 10 C 3.786566 2.865861 5.650521 1.406457 2.456048 11 C 2.829566 3.119050 6.344927 2.384935 3.809210 12 C 3.543308 2.884014 6.361675 2.398260 1.445155 13 C 4.970115 2.361543 4.124113 2.411447 2.822511 14 C 3.954059 4.140518 6.358363 2.807431 4.993355 15 C 1.743235 4.157654 7.805797 2.977076 4.290845 16 C 5.210248 1.351952 3.580576 3.719872 3.282701 17 C 6.197041 3.606241 3.605027 2.741955 3.624346 18 C 2.533447 6.251923 9.921620 4.310576 5.665145 19 C 6.521048 2.334063 2.340048 4.850427 4.315321 20 C 7.351625 4.101258 2.350004 4.127310 4.583475 21 C 5.785890 3.399630 5.780858 4.212643 1.338844 22 C 1.710285 5.996626 10.106028 5.029068 5.791696 23 C 7.462405 3.583536 1.340257 4.976949 4.846857 24 C 3.971362 7.626329 11.066935 5.110503 6.666641 25 C 6.971956 4.997152 6.157559 4.057040 2.084009 26 C 4.692258 8.702103 12.365318 6.453698 7.744271 27 C 4.963192 8.061134 11.000581 4.867416 6.837363 28 C 6.063304 9.975270 13.459928 7.382179 8.796937 29 C 6.277349 9.419400 12.212185 6.038005 8.007090 30 C 6.748359 10.301833 13.394352 7.206998 8.918184 31 C 8.171125 11.690200 14.646893 8.435909 10.173213 32 H 2.788371 2.391904 6.061087 3.296030 4.032848 33 H 3.236648 3.872081 7.397211 2.524755 2.072514 34 H 3.184764 2.297558 6.429506 3.339602 2.055353 35 H 4.386929 4.974140 6.909979 2.510694 5.181552 36 H 4.820645 3.959640 5.425349 3.092924 5.111928 37 H 3.909453 4.667217 7.042207 3.831389 5.900315 38 H 5.131389 4.526915 6.302542 0.971616 2.522104 39 H 6.390549 4.478973 4.486516 2.329507 3.892091 40 H 6.939093 2.573554 2.603296 5.817702 4.983202 41 H 8.298963 5.180626 2.589108 4.749577 5.407962 42 H 5.648216 2.991226 5.848473 4.863947 2.123784 43 H 2.442464 6.800096 11.063085 6.058326 6.587002 44 H 7.925157 5.990409 6.566546 4.655566 3.121598 45 H 4.421187 8.664687 12.603356 6.928211 7.921635 46 H 4.892585 7.453031 10.082596 3.979347 6.236226 47 H 6.760155 10.823938 14.448683 8.405872 9.670262 48 H 7.097968 9.901923 12.328684 6.219836 8.365232 6 7 8 9 10 6 N 0.000000 7 N 5.204246 0.000000 8 N 7.028854 2.251474 0.000000 9 N 7.589673 10.928258 13.015639 0.000000 10 C 3.206310 2.955301 4.401961 10.344678 0.000000 11 C 2.479839 4.452473 5.824867 10.010362 1.553481 12 C 3.578671 2.420384 3.594064 10.433175 1.543457 13 C 4.636231 3.280936 4.147230 11.760783 1.526420 14 C 2.980765 5.377117 6.881305 10.012334 2.539417 15 C 1.295276 4.924651 6.456404 8.845459 2.526165 16 C 5.505435 4.074059 4.245691 12.877474 2.557937 17 C 5.434207 3.598194 4.517508 12.114000 2.540597 18 C 1.375814 6.065105 7.817163 6.845021 4.389916 19 C 6.826949 4.960159 4.705675 14.160286 3.846164 20 C 6.768997 4.565291 4.953383 13.457876 3.829750 21 C 6.083715 2.197316 1.321118 12.484980 3.520794 22 C 2.309369 6.452681 7.903002 7.752184 4.739269 23 C 7.345223 5.140300 5.021189 14.397705 4.310267 24 C 2.448550 6.839151 8.751594 5.378748 5.506119 25 C 6.509855 1.320299 1.352119 12.078679 4.057654 26 C 3.734602 7.966564 9.785676 4.820140 6.773440 27 C 2.820664 6.750675 8.845759 4.820469 5.595302 28 C 4.865378 8.866247 10.773868 3.501932 7.877979 29 C 4.202124 7.787328 9.924652 3.501711 6.886904 30 C 5.056139 8.789484 10.841452 2.586251 7.931258 31 C 6.448596 9.943024 12.020608 1.159574 9.251076 32 H 3.318618 4.916823 5.905591 10.905131 2.132806 33 H 3.018518 2.715309 4.196019 9.465846 2.150647 34 H 3.978304 3.295412 3.911179 11.034949 2.194117 35 H 2.728102 5.317585 7.084679 9.208041 2.809797 36 H 4.013433 5.452044 6.765692 10.960105 2.750840 37 H 3.219109 6.383889 7.831062 10.050984 3.485425 38 H 3.790420 2.022742 4.123669 9.717760 1.926987 39 H 5.191805 3.546972 4.890720 11.395396 2.708296 40 H 7.568831 5.763589 5.187841 15.011314 4.704377 41 H 7.498611 5.172444 5.592283 13.846225 4.699437 42 H 6.387239 3.221637 2.148650 13.042071 3.915850 43 H 3.348734 7.281982 8.627169 7.722345 5.747017 44 H 7.239861 2.096559 2.144286 12.326614 4.891220 45 H 4.094964 8.303522 9.956718 5.620073 7.044620 46 H 2.439097 6.067789 8.220620 5.636901 4.839971 47 H 5.828569 9.780576 11.619342 3.483845 8.844220 48 H 4.828670 7.987503 10.189961 3.483535 7.230780 11 12 13 14 15 11 C 0.000000 12 C 2.538276 0.000000 13 C 2.516120 2.524394 0.000000 14 C 1.526017 3.890852 3.054008 0.000000 15 C 1.500162 2.876505 3.848267 2.482254 0.000000 16 C 3.166279 3.065148 1.390059 3.838593 4.484043 17 C 3.538530 3.649035 1.392207 3.573178 4.871471 18 C 3.660007 4.401073 5.861165 4.259253 2.213814 19 C 4.436980 4.368961 2.443194 4.849791 5.816367 20 C 4.712588 4.803902 2.431752 4.633061 6.126363 21 C 4.793264 2.523243 3.432191 5.994420 5.377006 22 C 3.901931 4.473840 6.137237 4.769721 2.429266 23 C 5.049946 5.066275 2.783863 5.155738 6.497178 24 C 4.919919 5.544818 6.994127 5.289980 3.574091 25 C 5.581894 3.464060 3.998271 6.491639 6.157174 26 C 6.148155 6.642007 8.275865 6.582192 4.716050 27 C 5.193921 5.856746 7.018430 5.293084 4.109246 28 C 7.334850 7.787580 9.377965 7.640680 5.960127 29 C 6.552310 7.127272 8.284402 6.557504 5.490954 30 C 7.512504 8.004010 9.386094 7.633867 6.288032 31 C 8.884211 9.333579 10.683960 8.931740 7.696452 32 H 1.090410 2.802033 2.632182 2.152569 2.108892 33 H 2.846995 1.088497 3.443979 4.169453 2.625630 34 H 2.715793 1.085477 2.893245 4.193735 3.015362 35 H 2.153254 4.161432 3.517022 1.086995 2.720450 36 H 2.163791 4.222168 2.678622 1.088684 3.432373 37 H 2.157603 4.687470 3.994299 1.088449 2.727163 38 H 3.217883 2.428082 2.676729 3.756312 3.736717 39 H 3.718467 3.897175 2.125197 3.561221 4.885826 40 H 5.153878 5.039867 3.415772 5.640477 6.466074 41 H 5.587763 5.716840 3.414000 5.323778 6.974828 42 H 4.944722 2.859079 3.758419 6.230463 5.516978 43 H 4.933376 5.329913 7.130599 5.814582 3.485183 44 H 6.436077 4.443705 4.779871 7.212158 7.011220 45 H 6.334658 6.773258 8.533465 6.910948 4.843340 46 H 4.540148 5.301711 6.187158 4.506311 3.702327 47 H 8.272175 8.666230 10.353247 8.623795 6.853526 48 H 7.012331 7.592141 8.541507 6.864696 6.119757 16 17 18 19 20 16 C 0.000000 17 C 2.366275 0.000000 18 C 6.619035 6.743652 0.000000 19 C 1.380350 2.780327 7.973318 0.000000 20 C 2.749456 1.388173 8.081401 2.420981 0.000000 21 C 3.410948 4.182110 6.837010 4.138413 4.803955 22 C 6.631852 7.218653 1.368581 7.985830 8.492446 23 C 2.357773 2.379776 8.595397 1.383271 1.382082 24 C 7.888215 7.715406 1.466496 9.231526 9.083693 25 C 4.525841 4.135301 7.347750 5.119610 4.765891 26 C 9.090149 9.062559 2.502853 10.451077 10.430074 27 C 8.092437 7.500833 2.474473 9.379730 8.865005 28 C 10.282512 10.052039 3.768516 11.633366 11.429455 29 C 9.408330 8.663582 3.750609 10.677074 10.014748 30 C 10.429845 9.878051 4.258800 11.740740 11.245807 31 C 11.772753 11.092728 5.685458 13.067597 12.448308 32 H 2.762514 3.831069 4.305352 3.980808 4.797323 33 H 4.117830 4.453438 3.631474 5.440120 5.703983 34 H 2.948165 4.200713 4.651662 4.234451 5.202656 35 H 4.557484 3.782313 4.045259 5.572654 4.940352 36 H 3.380819 2.936854 5.318459 4.155765 3.786753 37 H 4.559820 4.568875 4.300742 5.513341 5.517288 38 H 3.949193 2.842183 4.895810 4.994587 4.150749 39 H 3.343331 1.079621 6.517606 3.859906 2.142434 40 H 2.146502 3.859162 8.638094 1.078887 3.402941 41 H 3.828934 2.159408 8.837479 3.391527 1.079593 42 H 3.353572 4.695465 7.066286 4.017769 5.210555 43 H 7.544207 8.250285 2.210311 8.889873 9.512502 44 H 5.393349 4.648211 8.085635 5.858482 5.160367 45 H 9.206134 9.448432 2.733132 10.574079 10.794114 46 H 7.339142 6.553529 2.660359 8.577770 7.901983 47 H 11.206789 11.074436 4.640877 12.568403 12.452196 48 H 9.751096 8.751542 4.615183 10.961399 10.064421 21 22 23 24 25 21 C 0.000000 22 C 6.794596 0.000000 23 C 4.761424 8.801131 0.000000 24 C 7.896996 2.531792 9.738285 0.000000 25 C 2.087191 7.657341 5.202125 8.123191 0.000000 26 C 8.912083 3.017738 11.033350 1.399115 9.211211 27 C 8.142938 3.764972 9.692625 1.398730 8.033525 28 C 9.995650 4.397476 12.129861 2.417564 10.092384 29 C 9.314013 4.943836 10.918856 2.418325 9.025777 30 C 10.182058 5.202124 12.082421 2.792497 10.011533 31 C 11.437428 6.605328 13.347374 4.219174 11.124994 32 H 4.767325 4.221242 4.829638 5.677525 5.908298 33 H 3.238241 3.781110 6.088279 4.662736 3.880067 34 H 2.642304 4.406646 5.187402 5.938128 4.126742 35 H 6.316205 4.846663 5.701287 4.826434 6.494258 36 H 5.972405 5.788614 4.296452 6.344347 6.424828 37 H 6.863798 4.692702 5.909486 5.329461 7.510085 38 H 3.744393 5.590553 5.040062 5.600090 3.221369 39 H 4.667906 7.183007 3.362953 7.319131 4.212919 40 H 4.590192 8.503090 2.156424 9.959865 5.817810 41 H 5.634973 9.354038 2.137044 9.740896 5.273590 42 H 1.077114 6.822624 4.896021 8.239067 3.143602 43 H 7.510569 1.076283 9.768501 2.937854 8.441205 44 H 3.128073 8.504519 5.727131 8.733176 1.077063 45 H 8.999970 2.719128 11.276580 2.156637 9.517282 46 H 7.567237 4.027403 8.792763 2.139491 7.355952 47 H 10.826248 5.055288 13.115519 3.397026 10.980684 48 H 9.688284 5.882220 11.070223 3.398094 9.187817 26 27 28 29 30 26 C 0.000000 27 C 2.409095 0.000000 28 C 1.381126 2.782172 0.000000 29 C 2.782992 1.382010 2.421670 0.000000 30 C 2.404923 2.404244 1.399017 1.397783 0.000000 31 C 3.708784 3.708928 2.447011 2.446681 1.426677 32 H 6.798920 6.118390 8.060082 7.492802 8.367517 33 H 5.702990 5.017569 6.813019 6.248758 7.052802 34 H 6.926391 6.457357 8.164224 7.769364 8.540766 35 H 6.178766 4.575788 7.104285 5.757548 6.927790 36 H 7.654311 6.269005 8.695236 7.498588 8.630898 37 H 6.517403 5.458554 7.590741 6.699246 7.673545 38 H 6.893386 5.306159 7.759676 6.384589 7.541387 39 H 8.694884 6.926994 9.576569 7.997726 9.270366 40 H 11.122676 10.213489 12.353344 11.538126 12.548128 41 H 11.112812 9.389147 12.037405 10.459174 11.743931 42 H 9.189206 8.638945 10.351623 9.865085 10.663635 43 H 2.908089 4.307774 4.241077 5.305478 5.281290 44 H 9.823993 8.504108 10.603854 9.388731 10.407370 45 H 1.080622 3.394007 2.125333 3.863551 3.378814 46 H 3.383140 1.079584 3.861669 2.140834 3.386958 47 H 2.140117 3.862378 1.080217 3.399823 2.152150 48 H 3.863337 2.141623 3.399978 1.080357 2.150882 31 32 33 34 35 31 C 0.000000 32 H 9.764245 0.000000 33 H 8.371113 3.318624 0.000000 34 H 9.910793 2.561177 1.772614 0.000000 35 H 8.163239 3.051395 4.246437 4.686718 0.000000 36 H 9.900105 2.502385 4.719998 4.512771 1.770725 37 H 8.970859 2.478119 4.894917 4.821611 1.768287 38 H 8.714319 4.021780 2.545182 3.482325 3.454638 39 H 10.416917 4.278813 4.487998 4.651798 3.448861 40 H 13.901420 4.516184 6.118423 4.701594 6.455626 41 H 12.881948 5.766363 6.551580 6.204083 5.486733 42 H 11.964966 4.685947 3.630210 2.540511 6.708260 43 H 6.614181 5.154576 4.596364 5.166523 5.904796 44 H 11.433605 6.842564 4.767268 5.174721 7.103010 45 H 4.570259 6.834455 5.858506 6.893872 6.665197 46 H 4.584524 5.546379 4.580504 6.000782 3.685672 47 H 2.667770 8.937528 7.673790 8.976837 8.131864 48 H 2.667351 8.015420 6.768672 8.332137 5.953041 36 37 38 39 40 36 H 0.000000 37 H 1.767678 0.000000 38 H 3.935562 4.792843 0.000000 39 H 3.062277 4.609422 2.380731 0.000000 40 H 4.977121 6.181371 5.966348 4.938713 0.000000 41 H 4.436846 6.201844 4.705441 2.493247 4.286164 42 H 6.206876 6.988936 4.556942 5.337519 4.234202 43 H 6.830281 5.665703 6.565649 8.234461 9.341339 44 H 7.102168 8.264603 3.738221 4.568634 6.585419 45 H 7.989912 6.770190 7.381719 9.192354 11.158641 46 H 5.410920 4.802495 4.451606 5.925584 9.461366 47 H 9.690542 8.521874 8.767147 10.624951 13.251754 48 H 7.718435 7.075229 6.510485 7.982160 11.878130 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392917 7.469119 0.000000 44 H 5.467771 4.156336 9.292068 0.000000 45 H 11.550235 9.157844 2.244041 10.207157 0.000000 46 H 8.379003 8.122389 4.776641 7.799178 4.282110 47 H 13.082078 11.137402 4.688567 11.499727 2.448235 48 H 10.402837 10.324329 6.323715 9.442824 4.943875 46 47 48 46 H 0.000000 47 H 4.941885 0.000000 48 H 2.473587 4.291381 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): 0.2900896 0.0620266 0.0603177 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 3115.3738490050 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. Nuclear repulsion after empirical dispersion term = 3115.3340331166 Hartrees. ------------------------------------------------------------------------------ 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= 1.10D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.92D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 796. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 796. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3313 2777. Error on total polarization charges = 0.02209 SCF Done: E(RPW6B95D3) = -1797.97377161 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0028 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 0.15622640D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 796. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1457 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 796. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3313 2777. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 9 New state 5 was old state 8 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 15 New state 9 was old state 10 New state 10 was old state 7 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 3 was old state 5 New state 4 was old state 3 New state 5 was old state 4 New state 6 was old state 7 New state 7 was old state 6 New state 9 was old state 10 New state 10 was old state 9 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 132 NMult 120 NNew 12 Iteration 7 Dimension 136 NMult 132 NNew 4 Iteration 8 Dimension 140 NMult 136 NNew 4 Iteration 9 Dimension 142 NMult 140 NNew 2 Convergence on energies, max DE= 8.36D-06. *********************************************************************** 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 -2.3836 -0.6126 1.2023 7.5020 0.7568 2 -0.6594 -0.0024 -0.2572 0.5009 0.0567 3 -0.8991 -0.0492 -0.0034 0.8108 0.0987 4 0.4221 0.1071 -0.1202 0.2041 0.0251 5 -0.6965 -0.1075 0.1451 0.5177 0.0651 6 0.1809 -0.0540 0.3069 0.1298 0.0168 7 0.7126 0.2126 -0.5250 0.8286 0.1090 8 -0.2606 0.0628 -0.1943 0.1096 0.0145 9 0.2421 -0.1913 0.7250 0.6208 0.0831 10 0.3007 -0.0589 -0.1538 0.1176 0.0159 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3646 0.0935 -0.1838 0.1755 0.7732 2 0.1127 0.0003 0.0444 0.0147 0.0576 3 0.1662 0.0089 0.0021 0.0277 0.1012 4 -0.0788 -0.0205 0.0227 0.0071 0.0258 5 0.1329 0.0198 -0.0276 0.0188 0.0666 6 -0.0358 0.0107 -0.0617 0.0052 0.0179 7 -0.1424 -0.0422 0.1046 0.0330 0.1115 8 0.0518 -0.0101 0.0395 0.0043 0.0146 9 -0.0498 0.0400 -0.1468 0.0256 0.0851 10 -0.0616 0.0124 0.0325 0.0050 0.0165 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1566 1.6646 1.1473 2 -0.1971 0.4896 0.3315 3 -0.2592 1.1201 0.5736 4 0.1465 -0.1201 -0.2369 5 0.2026 0.5588 0.3726 6 0.0284 -0.0309 0.0172 7 0.1740 -1.6158 -0.6815 8 0.2110 -0.3696 -0.2060 9 0.1550 1.6429 0.1477 10 0.1658 -0.4922 -0.2782 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.5475 -0.2904 -0.5399 0.5461 -1.2884 0.2955 2 0.6974 -0.0544 0.2036 -0.0222 0.0235 -0.1473 3 0.1157 -0.1098 0.5214 0.0841 -0.9285 -0.2780 4 -1.1390 0.0570 0.0999 -0.0975 0.1578 -0.1048 5 1.4943 -0.0457 0.0103 0.1269 -0.4191 -0.0815 6 0.6925 -0.0820 0.1414 0.0433 0.3759 0.0488 7 -1.6437 0.1397 -0.0212 -0.3221 1.1997 -0.0689 8 0.5181 0.0740 -0.0154 -0.0265 0.2939 -0.0712 9 -0.2111 -0.0347 -0.0858 0.1740 -1.1249 0.1274 10 -0.4265 0.0176 0.0183 -0.1303 0.1731 -0.0868 <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 -82.2200 126.9629 -36.2105 2.8441 89.88 2 28.8606 -48.1093 -11.4315 -10.2267 95.60 3 37.8821 -170.8544 9.3365 -41.2119 98.59 4 -3.6571 -12.3535 -39.3719 -18.4608 124.36 5 10.5001 17.4943 76.0422 34.6789 73.26 6 -14.7522 -2.1178 8.0697 -2.9334 137.47 7 24.9482 -94.2173 -30.5161 -33.2617 94.99 8 -4.3982 0.2924 27.3514 7.7485 77.89 9 111.5998 -17.9558 34.0365 42.5602 82.15 10 -37.4979 -16.8838 -34.0647 -29.4821 127.44 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) 1 263.9070 721.0544 -975.4147 3.1823 2 -91.9066 0.8406 60.2830 -10.2610 3 -164.7920 38.9759 1.3626 -41.4845 4 -43.7389 9.0933 -20.1334 -18.2597 5 99.7985 42.4648 -38.2305 34.6776 6 -3.6316 -1.1791 -3.7419 -2.8509 7 -87.7010 242.9179 -253.0279 -32.6037 8 38.8915 16.4191 -28.3063 9.0014 9 -26.5343 222.2076 -75.7366 39.9789 10 -35.2645 -20.5166 -30.2714 -28.6842 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8691 -0.0573 -0.2210 1.1474 0.7649 2 -0.0743 -0.0000 -0.0114 0.0857 0.0572 3 -0.1495 -0.0004 -0.0000 0.1499 0.0999 4 -0.0332 -0.0022 -0.0027 0.0382 0.0254 5 -0.0926 -0.0021 -0.0040 0.0987 0.0658 6 -0.0065 -0.0006 -0.0189 0.0260 0.0173 7 -0.1015 -0.0090 -0.0549 0.1653 0.1102 8 -0.0135 -0.0006 -0.0077 0.0218 0.0145 9 -0.0120 -0.0076 -0.1065 0.1261 0.0841 10 -0.0185 -0.0007 -0.0050 0.0243 0.0162 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1177 eV 301.10 nm f=0.7568 =0.000 113 -> 114 0.69993 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.82244786 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 4.6194 eV 268.40 nm f=0.0567 =0.000 110 -> 114 -0.38165 113 -> 115 0.54766 113 -> 117 -0.16549 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.9702 eV 249.45 nm f=0.0987 =0.000 109 -> 114 -0.10512 110 -> 114 0.38044 112 -> 114 -0.11280 113 -> 115 0.40277 113 -> 117 0.28718 113 -> 118 0.19480 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.0260 eV 246.68 nm f=0.0251 =0.000 107 -> 114 0.13680 108 -> 114 0.29650 109 -> 114 0.16833 112 -> 114 0.55402 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1287 eV 241.75 nm f=0.0651 =0.000 108 -> 114 0.38344 108 -> 115 -0.11192 109 -> 114 0.37053 111 -> 114 -0.11387 112 -> 114 -0.37608 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.2748 eV 235.05 nm f=0.0168 =0.000 111 -> 115 0.12306 111 -> 117 0.20500 111 -> 118 -0.20074 112 -> 116 0.48340 113 -> 116 0.33922 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3676 eV 230.99 nm f=0.1090 =0.000 107 -> 114 0.30069 108 -> 114 0.11569 110 -> 114 -0.21629 111 -> 114 0.46212 112 -> 114 -0.15947 113 -> 115 -0.10085 113 -> 117 0.21653 113 -> 118 0.11820 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4164 eV 228.90 nm f=0.0145 =0.000 111 -> 114 -0.17041 113 -> 117 0.11724 113 -> 119 0.26224 113 -> 121 0.46027 113 -> 122 -0.25618 113 -> 123 -0.17290 113 -> 126 0.10444 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4633 eV 226.94 nm f=0.0831 =0.000 107 -> 114 -0.10741 110 -> 114 0.30078 111 -> 114 0.37198 113 -> 116 0.26738 113 -> 117 -0.30935 113 -> 119 0.15017 113 -> 121 0.15163 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.5139 eV 224.86 nm f=0.0159 =0.000 107 -> 114 0.17535 111 -> 114 -0.23857 112 -> 116 -0.23068 113 -> 116 0.47398 113 -> 118 0.21319 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.27104 -24.90368 -24.89784 -19.30346 -14.56493 Alpha occ. eigenvalues -- -14.50412 -14.47193 -14.47140 -14.46859 -10.40340 Alpha occ. eigenvalues -- -10.39984 -10.38864 -10.37367 -10.37290 -10.35586 Alpha occ. eigenvalues -- -10.35381 -10.34812 -10.34733 -10.34723 -10.33604 Alpha occ. eigenvalues -- -10.33315 -10.32805 -10.32459 -10.32448 -10.32387 Alpha occ. eigenvalues -- -10.31938 -10.31872 -10.31653 -10.31265 -10.31243 Alpha occ. eigenvalues -- -10.28564 -8.08480 -6.02043 -6.01709 -6.01470 Alpha occ. eigenvalues -- -1.28927 -1.28565 -1.13492 -1.08201 -1.01174 Alpha occ. eigenvalues -- -0.95388 -0.95325 -0.91746 -0.91473 -0.89084 Alpha occ. eigenvalues -- -0.86049 -0.83835 -0.83271 -0.80675 -0.80019 Alpha occ. eigenvalues -- -0.79819 -0.77856 -0.75965 -0.70519 -0.68864 Alpha occ. eigenvalues -- -0.67362 -0.67009 -0.66968 -0.65809 -0.63769 Alpha occ. eigenvalues -- -0.63158 -0.61668 -0.60430 -0.58935 -0.57786 Alpha occ. eigenvalues -- -0.57335 -0.56614 -0.55589 -0.54561 -0.52967 Alpha occ. eigenvalues -- -0.52827 -0.52011 -0.51035 -0.50645 -0.50297 Alpha occ. eigenvalues -- -0.49234 -0.48732 -0.47881 -0.47787 -0.46768 Alpha occ. eigenvalues -- -0.46536 -0.46270 -0.45937 -0.45733 -0.45052 Alpha occ. eigenvalues -- -0.44065 -0.43061 -0.42876 -0.42381 -0.41893 Alpha occ. eigenvalues -- -0.40659 -0.40527 -0.39715 -0.39422 -0.39063 Alpha occ. eigenvalues -- -0.39017 -0.38696 -0.38270 -0.37999 -0.37300 Alpha occ. eigenvalues -- -0.36346 -0.35679 -0.33160 -0.32358 -0.31899 Alpha occ. eigenvalues -- -0.31870 -0.30621 -0.30227 -0.29851 -0.29369 Alpha occ. eigenvalues -- -0.28746 -0.27535 -0.24918 Alpha virt. eigenvalues -- -0.07034 -0.03708 -0.02712 -0.02095 -0.01443 Alpha virt. eigenvalues -- -0.01109 -0.00634 -0.00403 0.00456 0.00652 Alpha virt. eigenvalues -- 0.00998 0.01111 0.01767 0.02260 0.02484 Alpha virt. eigenvalues -- 0.02572 0.02695 0.02842 0.02956 0.03329 Alpha virt. eigenvalues -- 0.03410 0.03708 0.04424 0.04649 0.04893 Alpha virt. eigenvalues -- 0.05142 0.05468 0.05584 0.05769 0.06367 Alpha virt. eigenvalues -- 0.06718 0.06903 0.07257 0.07522 0.07857 Alpha virt. eigenvalues -- 0.08171 0.08321 0.08672 0.09106 0.09515 Alpha virt. eigenvalues -- 0.09770 0.09854 0.10056 0.10332 0.10686 Alpha virt. eigenvalues -- 0.11047 0.11231 0.11398 0.11606 0.11832 Alpha virt. eigenvalues -- 0.12023 0.12088 0.12289 0.12457 0.12656 Alpha virt. eigenvalues -- 0.12769 0.13060 0.13093 0.13222 0.13460 Alpha virt. eigenvalues -- 0.13609 0.13734 0.13950 0.14132 0.14350 Alpha virt. eigenvalues -- 0.14551 0.14726 0.14833 0.15088 0.15149 Alpha virt. eigenvalues -- 0.15457 0.15804 0.15966 0.16481 0.16594 Alpha virt. eigenvalues -- 0.16755 0.16894 0.17040 0.17216 0.17356 Alpha virt. eigenvalues -- 0.17484 0.17739 0.17919 0.18236 0.18280 Alpha virt. eigenvalues -- 0.18537 0.18944 0.19106 0.19264 0.19472 Alpha virt. eigenvalues -- 0.19676 0.19807 0.20040 0.20279 0.20666 Alpha virt. eigenvalues -- 0.20831 0.21000 0.21353 0.21542 0.21644 Alpha virt. eigenvalues -- 0.22035 0.22288 0.22586 0.22999 0.23165 Alpha virt. eigenvalues -- 0.23371 0.23568 0.23682 0.24064 0.24196 Alpha virt. eigenvalues -- 0.24471 0.24568 0.24905 0.25185 0.25297 Alpha virt. eigenvalues -- 0.25350 0.25935 0.25987 0.26319 0.26332 Alpha virt. eigenvalues -- 0.26567 0.26881 0.27014 0.27233 0.27368 Alpha virt. eigenvalues -- 0.27595 0.27646 0.28076 0.28192 0.28475 Alpha virt. eigenvalues -- 0.28554 0.28849 0.29083 0.29161 0.29284 Alpha virt. eigenvalues -- 0.29640 0.30015 0.30195 0.30400 0.30712 Alpha virt. eigenvalues -- 0.30802 0.30916 0.31156 0.31519 0.32036 Alpha virt. eigenvalues -- 0.32167 0.32397 0.32811 0.32982 0.33173 Alpha virt. eigenvalues -- 0.33613 0.33695 0.34339 0.34555 0.34866 Alpha virt. eigenvalues -- 0.35017 0.35487 0.35559 0.35836 0.36175 Alpha virt. eigenvalues -- 0.36269 0.36585 0.36918 0.37300 0.37560 Alpha virt. eigenvalues -- 0.37871 0.37911 0.38513 0.38754 0.39098 Alpha virt. eigenvalues -- 0.39417 0.39930 0.39970 0.40132 0.40472 Alpha virt. eigenvalues -- 0.40860 0.41103 0.41337 0.41567 0.41695 Alpha virt. eigenvalues -- 0.42002 0.42270 0.42922 0.43106 0.43407 Alpha virt. eigenvalues -- 0.43831 0.44143 0.44531 0.44742 0.45342 Alpha virt. eigenvalues -- 0.45542 0.46013 0.46552 0.46749 0.46883 Alpha virt. eigenvalues -- 0.46919 0.47172 0.47667 0.48218 0.48281 Alpha virt. eigenvalues -- 0.48500 0.48572 0.49192 0.49824 0.50092 Alpha virt. eigenvalues -- 0.50720 0.50934 0.51217 0.51432 0.51696 Alpha virt. eigenvalues -- 0.52151 0.52860 0.52901 0.53621 0.53771 Alpha virt. eigenvalues -- 0.54220 0.54346 0.54834 0.55061 0.55368 Alpha virt. eigenvalues -- 0.56017 0.56299 0.56606 0.56867 0.57436 Alpha virt. eigenvalues -- 0.57526 0.57984 0.58116 0.58674 0.59001 Alpha virt. eigenvalues -- 0.59220 0.59570 0.59854 0.59922 0.60513 Alpha virt. eigenvalues -- 0.60551 0.61224 0.61542 0.61833 0.62115 Alpha virt. eigenvalues -- 0.62608 0.62947 0.63003 0.63261 0.63558 Alpha virt. eigenvalues -- 0.63995 0.64162 0.64657 0.64848 0.65057 Alpha virt. eigenvalues -- 0.65771 0.66371 0.66514 0.66655 0.67095 Alpha virt. eigenvalues -- 0.67367 0.68029 0.68307 0.68446 0.68912 Alpha virt. eigenvalues -- 0.69267 0.69651 0.69699 0.70091 0.70476 Alpha virt. eigenvalues -- 0.70678 0.70820 0.71377 0.71995 0.72286 Alpha virt. eigenvalues -- 0.72546 0.72707 0.72978 0.73340 0.73887 Alpha virt. eigenvalues -- 0.74202 0.74374 0.74618 0.74947 0.75253 Alpha virt. eigenvalues -- 0.75574 0.75853 0.76282 0.76594 0.76819 Alpha virt. eigenvalues -- 0.77040 0.77372 0.77522 0.77887 0.78048 Alpha virt. eigenvalues -- 0.78653 0.78808 0.79378 0.79483 0.79672 Alpha virt. eigenvalues -- 0.80522 0.80662 0.81199 0.81643 0.81879 Alpha virt. eigenvalues -- 0.82005 0.82530 0.82605 0.83334 0.83581 Alpha virt. eigenvalues -- 0.84081 0.84226 0.84439 0.84924 0.85264 Alpha virt. eigenvalues -- 0.85369 0.86077 0.86157 0.86576 0.86856 Alpha virt. eigenvalues -- 0.87302 0.88026 0.88269 0.88317 0.88839 Alpha virt. eigenvalues -- 0.89351 0.89529 0.89825 0.90046 0.90231 Alpha virt. eigenvalues -- 0.90859 0.91222 0.91392 0.91573 0.91692 Alpha virt. eigenvalues -- 0.92071 0.92473 0.92946 0.93154 0.93220 Alpha virt. eigenvalues -- 0.93802 0.94155 0.94590 0.94647 0.94996 Alpha virt. eigenvalues -- 0.95403 0.95677 0.96188 0.96381 0.96571 Alpha virt. eigenvalues -- 0.97044 0.97478 0.97759 0.98279 0.98352 Alpha virt. eigenvalues -- 0.98775 0.99262 0.99671 1.00388 1.00768 Alpha virt. eigenvalues -- 1.01092 1.01602 1.02046 1.02283 1.02825 Alpha virt. eigenvalues -- 1.03504 1.03822 1.04527 1.04835 1.05182 Alpha virt. eigenvalues -- 1.05535 1.05868 1.06309 1.06482 1.06954 Alpha virt. eigenvalues -- 1.07591 1.07920 1.08302 1.08848 1.09342 Alpha virt. eigenvalues -- 1.10073 1.10503 1.11042 1.11407 1.11720 Alpha virt. eigenvalues -- 1.12019 1.13094 1.13143 1.13339 1.13989 Alpha virt. eigenvalues -- 1.14876 1.15547 1.15672 1.16128 1.16627 Alpha virt. eigenvalues -- 1.16824 1.17815 1.18553 1.18942 1.19513 Alpha virt. eigenvalues -- 1.19631 1.20827 1.20951 1.21141 1.21533 Alpha virt. eigenvalues -- 1.21668 1.22461 1.22985 1.23765 1.23937 Alpha virt. eigenvalues -- 1.24330 1.25018 1.25442 1.25683 1.26658 Alpha virt. eigenvalues -- 1.27541 1.28002 1.28078 1.28654 1.28921 Alpha virt. eigenvalues -- 1.29396 1.30092 1.30370 1.30696 1.31556 Alpha virt. eigenvalues -- 1.31938 1.32226 1.33141 1.34073 1.34447 Alpha virt. eigenvalues -- 1.34642 1.34947 1.35779 1.36367 1.37110 Alpha virt. eigenvalues -- 1.37222 1.38258 1.38546 1.39124 1.40097 Alpha virt. eigenvalues -- 1.40288 1.41772 1.42695 1.42882 1.43702 Alpha virt. eigenvalues -- 1.43870 1.44210 1.44525 1.44781 1.45041 Alpha virt. eigenvalues -- 1.45335 1.46158 1.46574 1.47112 1.47550 Alpha virt. eigenvalues -- 1.47839 1.48414 1.49233 1.50350 1.51199 Alpha virt. eigenvalues -- 1.51705 1.52245 1.53101 1.53727 1.54005 Alpha virt. eigenvalues -- 1.54594 1.55367 1.56075 1.56239 1.57062 Alpha virt. eigenvalues -- 1.57343 1.58384 1.59533 1.60130 1.61060 Alpha virt. eigenvalues -- 1.61444 1.62124 1.62648 1.62965 1.64097 Alpha virt. eigenvalues -- 1.64743 1.65704 1.66452 1.66808 1.67472 Alpha virt. eigenvalues -- 1.68737 1.68974 1.70058 1.71680 1.71927 Alpha virt. eigenvalues -- 1.73232 1.73698 1.74797 1.74902 1.75462 Alpha virt. eigenvalues -- 1.76579 1.77096 1.78014 1.78409 1.79658 Alpha virt. eigenvalues -- 1.80243 1.80545 1.81118 1.81808 1.82281 Alpha virt. eigenvalues -- 1.84564 1.84833 1.85569 1.87000 1.87530 Alpha virt. eigenvalues -- 1.88936 1.89712 1.90138 1.90851 1.92048 Alpha virt. eigenvalues -- 1.92276 1.93663 1.93872 1.94749 1.96534 Alpha virt. eigenvalues -- 1.97036 1.97544 1.98807 1.99458 1.99561 Alpha virt. eigenvalues -- 2.00502 2.00941 2.02118 2.02560 2.04097 Alpha virt. eigenvalues -- 2.04570 2.04973 2.05581 2.05993 2.08002 Alpha virt. eigenvalues -- 2.08934 2.09840 2.10381 2.10887 2.12419 Alpha virt. eigenvalues -- 2.12957 2.13298 2.14047 2.15333 2.16744 Alpha virt. eigenvalues -- 2.18238 2.18961 2.19822 2.20310 2.21403 Alpha virt. eigenvalues -- 2.24241 2.24941 2.26071 2.26666 2.28375 Alpha virt. eigenvalues -- 2.29053 2.29693 2.30947 2.31152 2.32175 Alpha virt. eigenvalues -- 2.33023 2.34021 2.34741 2.36206 2.37192 Alpha virt. eigenvalues -- 2.38971 2.39884 2.40961 2.42095 2.42838 Alpha virt. eigenvalues -- 2.43714 2.45488 2.47248 2.47307 2.48250 Alpha virt. eigenvalues -- 2.49097 2.50656 2.51350 2.51721 2.53823 Alpha virt. eigenvalues -- 2.54111 2.55140 2.56819 2.57377 2.58045 Alpha virt. eigenvalues -- 2.58782 2.59011 2.60640 2.63084 2.63740 Alpha virt. eigenvalues -- 2.65217 2.65880 2.66934 2.67345 2.68697 Alpha virt. eigenvalues -- 2.71381 2.72816 2.74836 2.76709 2.77742 Alpha virt. eigenvalues -- 2.78759 2.79050 2.80676 2.81299 2.83541 Alpha virt. eigenvalues -- 2.84743 2.85696 2.87592 2.88249 2.88913 Alpha virt. eigenvalues -- 2.89842 2.90604 2.90766 2.91294 2.91685 Alpha virt. eigenvalues -- 2.92004 2.94112 2.94806 2.95532 2.95723 Alpha virt. eigenvalues -- 2.96089 2.96886 2.98699 2.99422 3.00237 Alpha virt. eigenvalues -- 3.00998 3.02459 3.02931 3.03558 3.04479 Alpha virt. eigenvalues -- 3.06703 3.06978 3.09432 3.10130 3.10689 Alpha virt. eigenvalues -- 3.12582 3.12884 3.13552 3.13710 3.14938 Alpha virt. eigenvalues -- 3.15409 3.15978 3.16600 3.18381 3.19033 Alpha virt. eigenvalues -- 3.19632 3.19981 3.21484 3.21742 3.22543 Alpha virt. eigenvalues -- 3.23330 3.24342 3.24953 3.25710 3.26426 Alpha virt. eigenvalues -- 3.26916 3.27551 3.30307 3.30574 3.31319 Alpha virt. eigenvalues -- 3.32124 3.32259 3.33495 3.33526 3.33905 Alpha virt. eigenvalues -- 3.35072 3.36011 3.36540 3.37113 3.38124 Alpha virt. eigenvalues -- 3.38806 3.39439 3.39687 3.39939 3.40257 Alpha virt. eigenvalues -- 3.41105 3.42255 3.42568 3.43070 3.43385 Alpha virt. eigenvalues -- 3.44083 3.44307 3.44904 3.45542 3.45764 Alpha virt. eigenvalues -- 3.47148 3.47386 3.48048 3.48428 3.48966 Alpha virt. eigenvalues -- 3.49162 3.49431 3.50559 3.51205 3.52005 Alpha virt. eigenvalues -- 3.52597 3.53514 3.54675 3.54937 3.56231 Alpha virt. eigenvalues -- 3.56698 3.57061 3.58128 3.58313 3.58435 Alpha virt. eigenvalues -- 3.59048 3.59202 3.59378 3.60557 3.61277 Alpha virt. eigenvalues -- 3.61799 3.62389 3.63384 3.64156 3.64248 Alpha virt. eigenvalues -- 3.64651 3.64891 3.65814 3.66027 3.66493 Alpha virt. eigenvalues -- 3.67041 3.67290 3.68291 3.68716 3.69026 Alpha virt. eigenvalues -- 3.69591 3.70442 3.71746 3.72072 3.72477 Alpha virt. eigenvalues -- 3.73928 3.74568 3.75258 3.75328 3.75912 Alpha virt. eigenvalues -- 3.76713 3.77397 3.78207 3.78668 3.80286 Alpha virt. eigenvalues -- 3.81421 3.82125 3.83084 3.83594 3.84327 Alpha virt. eigenvalues -- 3.84573 3.85788 3.86166 3.87342 3.87919 Alpha virt. eigenvalues -- 3.88941 3.89230 3.90544 3.91460 3.91853 Alpha virt. eigenvalues -- 3.93311 3.94631 3.95874 3.97565 3.98080 Alpha virt. eigenvalues -- 3.99141 3.99578 4.00264 4.02089 4.03079 Alpha virt. eigenvalues -- 4.03796 4.04458 4.06330 4.06736 4.07198 Alpha virt. eigenvalues -- 4.08805 4.08825 4.09822 4.11331 4.11707 Alpha virt. eigenvalues -- 4.12759 4.12976 4.14556 4.15464 4.16424 Alpha virt. eigenvalues -- 4.17799 4.20036 4.20945 4.21383 4.23785 Alpha virt. eigenvalues -- 4.24406 4.25326 4.27008 4.30474 4.32120 Alpha virt. eigenvalues -- 4.37893 4.38730 4.39918 4.42372 4.51096 Alpha virt. eigenvalues -- 4.52511 4.52910 4.55761 4.56643 4.56958 Alpha virt. eigenvalues -- 4.65740 4.67333 4.68812 4.76227 4.78385 Alpha virt. eigenvalues -- 4.80078 4.81390 4.82319 4.84224 4.86780 Alpha virt. eigenvalues -- 4.87515 4.94582 5.00175 5.01914 5.02490 Alpha virt. eigenvalues -- 5.03415 5.06542 5.07625 5.07900 5.10143 Alpha virt. eigenvalues -- 5.10257 5.12584 5.14208 5.17265 5.17874 Alpha virt. eigenvalues -- 5.21758 5.24022 5.26266 5.28419 5.29041 Alpha virt. eigenvalues -- 5.33286 5.34905 5.38930 5.42217 5.45223 Alpha virt. eigenvalues -- 5.53322 5.54123 5.58692 5.65783 5.68598 Alpha virt. eigenvalues -- 5.73621 5.78560 5.94126 5.95261 6.38521 Alpha virt. eigenvalues -- 6.50237 6.53656 6.66507 6.78884 6.89958 Alpha virt. eigenvalues -- 7.00155 7.08075 7.18788 7.25516 7.47506 Alpha virt. eigenvalues -- 8.20346 8.21898 8.23642 8.24859 8.26743 Alpha virt. eigenvalues -- 8.26971 8.28979 8.31412 8.31475 8.35209 Alpha virt. eigenvalues -- 8.36470 8.38788 8.39365 8.39888 8.40962 Alpha virt. eigenvalues -- 8.44419 8.45535 8.47406 8.48066 8.48258 Alpha virt. eigenvalues -- 8.49964 8.50389 8.50733 8.51610 8.53089 Alpha virt. eigenvalues -- 8.53183 8.53329 8.55177 8.56299 8.56676 Alpha virt. eigenvalues -- 8.58560 8.61960 8.62880 8.66382 8.67175 Alpha virt. eigenvalues -- 8.67654 8.69695 8.70840 8.71921 8.72631 Alpha virt. eigenvalues -- 8.73410 8.74605 8.75323 8.76247 8.76409 Alpha virt. eigenvalues -- 8.79124 8.80946 8.84181 8.86676 8.90038 Alpha virt. eigenvalues -- 8.91709 8.93652 9.08269 9.17764 9.18291 Alpha virt. eigenvalues -- 9.21933 9.26737 9.27601 9.52338 9.57315 Alpha virt. eigenvalues -- 9.76325 9.79380 17.44078 17.85939 17.94693 Alpha virt. eigenvalues -- 23.76799 23.79608 23.93536 24.00580 24.04549 Alpha virt. eigenvalues -- 24.07128 24.08111 24.09074 24.10285 24.12324 Alpha virt. eigenvalues -- 24.13448 24.13502 24.15361 24.17798 24.21521 Alpha virt. eigenvalues -- 24.23031 24.23962 24.25755 24.26975 24.31107 Alpha virt. eigenvalues -- 24.31290 24.35368 35.67740 35.69634 35.80546 Alpha virt. eigenvalues -- 35.84390 35.94076 50.24596 66.94393 67.00604 Alpha virt. eigenvalues -- 189.57852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.123977 -0.003721 0.000025 -0.011831 -0.055974 -0.186837 2 F -0.003721 9.261338 -0.001387 -0.001794 -0.029974 -0.000255 3 F 0.000025 -0.001387 9.374592 0.000034 0.000268 -0.000002 4 O -0.011831 -0.001794 0.000034 8.378530 0.002413 0.010260 5 N -0.055974 -0.029974 0.000268 0.002413 6.830012 -0.008039 6 N -0.186837 -0.000255 -0.000002 0.010260 -0.008039 7.043803 7 N -0.013266 -0.003456 0.000026 0.013475 0.151727 0.000866 8 N -0.000745 0.002263 0.000169 -0.002683 0.047933 -0.000342 9 N 0.000058 -0.000000 0.000000 -0.000000 0.000000 0.000013 10 C -0.480530 -0.112634 -0.000395 0.340004 -0.115922 -0.095388 11 C 0.361705 -0.106020 0.000569 -0.187222 -0.016450 -0.231593 12 C 0.871546 0.159855 0.002033 -0.041491 -1.017439 0.014282 13 C -0.209749 -0.056592 0.006220 -0.123972 -0.030975 0.036445 14 C -0.118806 0.017662 -0.000886 0.094849 -0.036381 0.011163 15 C -1.893717 0.027715 -0.000005 0.020345 -0.046801 0.247460 16 C -0.163374 0.202221 -0.013778 0.041437 0.241403 0.026877 17 C -0.041046 -0.020043 -0.078813 -0.146455 0.296579 0.012229 18 C 2.509916 0.003561 -0.000003 -0.073601 -0.010801 0.047571 19 C -0.029993 -0.013960 -0.151448 0.024001 0.144782 0.003330 20 C 0.018562 -0.008515 -0.124502 0.054149 -0.046200 -0.000477 21 C 0.015202 -0.035825 -0.002693 -0.023638 0.265885 0.003724 22 C -2.781930 -0.004188 -0.000001 0.026274 -0.004855 0.179403 23 C -0.013551 0.035317 0.342925 0.013052 0.048562 -0.000110 24 C 0.326017 0.000186 -0.000000 -0.018883 0.001890 -0.192429 25 C -0.002337 0.000906 -0.000066 0.016938 -0.173645 0.001245 26 C -0.303897 0.000024 -0.000000 -0.002442 -0.001237 0.025904 27 C 0.252716 -0.000029 0.000000 0.005287 0.002602 0.081077 28 C 0.029414 0.000003 0.000000 -0.000618 -0.000061 -0.000778 29 C -0.010216 -0.000007 0.000000 0.007561 0.000954 0.034610 30 C -0.052977 0.000000 -0.000000 0.000638 0.000159 0.024468 31 C -0.013694 -0.000000 -0.000000 0.000113 0.000013 0.001991 32 H -0.176275 0.028630 -0.000093 -0.010675 -0.033344 0.013434 33 H -0.070785 0.004519 -0.000020 0.016302 0.050560 -0.031833 34 H -0.092831 -0.052867 -0.000139 0.017125 0.115585 0.009602 35 H 0.017906 -0.000454 0.000063 -0.020122 -0.001981 -0.018824 36 H -0.017955 0.000006 -0.000899 0.010216 0.010752 0.003659 37 H -0.001430 -0.000594 -0.000021 0.003937 -0.001740 0.012086 38 H 0.005805 -0.000962 0.000106 0.097810 -0.013466 -0.007934 39 H -0.004032 -0.000897 -0.004994 0.016782 0.001098 0.004563 40 H 0.001189 -0.019582 -0.015134 -0.000142 -0.001415 0.000028 41 H 0.000267 0.000542 -0.014012 -0.000189 -0.004033 -0.000006 42 H 0.001081 0.006615 -0.000080 -0.000720 -0.041861 0.000130 43 H -0.216002 -0.000096 -0.000000 -0.000175 -0.000937 0.013182 44 H -0.000066 -0.000135 -0.000076 0.000524 0.042920 -0.000002 45 H 0.012550 0.000002 -0.000000 0.000184 -0.000046 0.005652 46 H -0.008544 0.000012 0.000000 0.004334 -0.000817 0.004590 47 H 0.000425 -0.000000 0.000000 -0.000006 0.000002 -0.000414 48 H 0.001432 -0.000000 0.000000 -0.000115 0.000000 -0.000367 7 8 9 10 11 12 1 S -0.013266 -0.000745 0.000058 -0.480530 0.361705 0.871546 2 F -0.003456 0.002263 -0.000000 -0.112634 -0.106020 0.159855 3 F 0.000026 0.000169 0.000000 -0.000395 0.000569 0.002033 4 O 0.013475 -0.002683 -0.000000 0.340004 -0.187222 -0.041491 5 N 0.151727 0.047933 0.000000 -0.115922 -0.016450 -1.017439 6 N 0.000866 -0.000342 0.000013 -0.095388 -0.231593 0.014282 7 N 7.060058 -0.022092 -0.000000 -0.118400 -0.150377 -0.417552 8 N -0.022092 6.917030 0.000000 -0.001337 -0.005679 0.059645 9 N -0.000000 0.000000 6.999367 -0.000011 0.000019 0.000000 10 C -0.118400 -0.001337 -0.000011 14.041043 -1.210498 -2.827714 11 C -0.150377 -0.005679 0.000019 -1.210498 8.946724 0.228243 12 C -0.417552 0.059645 0.000000 -2.827714 0.228243 16.666448 13 C 0.220844 0.003042 -0.000001 2.424050 -1.332452 -1.933169 14 C -0.009470 0.000050 0.000001 0.057140 -0.515460 -0.147579 15 C -0.044583 0.001354 0.000020 -1.735075 0.913450 0.160452 16 C 0.117612 0.029261 -0.000000 -0.434742 -0.794501 -1.132959 17 C 0.160587 0.007481 0.000000 -1.484274 -0.047560 -2.142619 18 C -0.028077 -0.001181 -0.001809 -0.929616 0.449654 0.425436 19 C -0.012734 -0.015770 0.000000 -1.135290 0.134067 -0.657337 20 C -0.023721 0.000172 0.000000 -0.027770 0.310476 0.361271 21 C -0.035913 0.145499 -0.000000 -0.046861 -0.027418 -0.846875 22 C 0.015545 0.000447 0.000018 0.577222 -0.520542 -0.489517 23 C 0.056294 0.004767 -0.000000 -0.556941 -0.205137 -0.418673 24 C -0.005078 -0.000025 0.033389 -0.119860 0.056023 0.014875 25 C 0.391604 0.278021 -0.000000 0.056457 0.008718 -0.066763 26 C -0.000533 -0.000002 -0.001632 -0.054470 -0.041704 0.015841 27 C 0.001678 -0.000087 -0.009681 0.040482 -0.011353 0.001454 28 C -0.000300 0.000000 -0.034038 -0.024198 -0.000091 0.010473 29 C 0.002116 -0.000001 -0.015286 0.084996 -0.022708 -0.041200 30 C 0.000299 -0.000001 0.519776 0.017680 -0.015153 -0.007121 31 C 0.000043 0.000000 -0.158837 0.004285 -0.005152 -0.001525 32 H -0.000461 0.001356 0.000000 -0.428658 0.356069 0.130491 33 H -0.011217 0.008332 0.000001 0.160500 -0.009710 0.054607 34 H 0.062696 -0.011424 0.000000 -0.047079 0.067556 -0.385750 35 H 0.003049 0.000080 0.000002 0.036334 -0.012072 -0.024140 36 H 0.000953 -0.000072 0.000000 -0.020736 -0.083861 -0.092501 37 H -0.000921 -0.000023 -0.000000 -0.013037 -0.074734 0.016900 38 H 0.059077 0.001989 0.000000 0.045302 -0.056229 -0.078329 39 H -0.019787 0.000692 -0.000000 0.020080 0.042373 -0.005794 40 H -0.002275 0.000217 0.000000 0.011826 0.004871 -0.001176 41 H -0.000666 0.000386 0.000000 0.029133 -0.014500 0.006357 42 H -0.011296 -0.003236 -0.000000 0.016268 0.002806 0.046659 43 H 0.000116 0.000011 -0.000021 0.004037 -0.000078 -0.014066 44 H -0.068734 -0.021602 -0.000000 0.007884 0.001817 -0.003086 45 H 0.000009 -0.000002 0.000011 -0.002207 -0.004134 0.004487 46 H -0.001062 -0.000038 -0.000460 0.010476 -0.000879 -0.008044 47 H -0.000002 0.000000 -0.003370 -0.000017 0.000259 -0.000138 48 H 0.000003 0.000001 -0.002476 -0.001259 -0.000001 0.000661 13 14 15 16 17 18 1 S -0.209749 -0.118806 -1.893717 -0.163374 -0.041046 2.509916 2 F -0.056592 0.017662 0.027715 0.202221 -0.020043 0.003561 3 F 0.006220 -0.000886 -0.000005 -0.013778 -0.078813 -0.000003 4 O -0.123972 0.094849 0.020345 0.041437 -0.146455 -0.073601 5 N -0.030975 -0.036381 -0.046801 0.241403 0.296579 -0.010801 6 N 0.036445 0.011163 0.247460 0.026877 0.012229 0.047571 7 N 0.220844 -0.009470 -0.044583 0.117612 0.160587 -0.028077 8 N 0.003042 0.000050 0.001354 0.029261 0.007481 -0.001181 9 N -0.000001 0.000001 0.000020 -0.000000 0.000000 -0.001809 10 C 2.424050 0.057140 -1.735075 -0.434742 -1.484274 -0.929616 11 C -1.332452 -0.515460 0.913450 -0.794501 -0.047560 0.449654 12 C -1.933169 -0.147579 0.160452 -1.132959 -2.142619 0.425436 13 C 9.446626 0.210938 -0.923308 1.416760 0.085856 -0.455700 14 C 0.210938 6.455388 -0.321666 0.148312 -0.231604 -0.242418 15 C -0.923308 -0.321666 11.898950 -0.288681 -0.176703 -3.705006 16 C 1.416760 0.148312 -0.288681 9.656324 0.248782 -0.118173 17 C 0.085856 -0.231604 -0.176703 0.248782 8.699930 0.076811 18 C -0.455700 -0.242418 -3.705006 -0.118173 0.076811 11.541284 19 C -1.848897 -0.018565 0.316510 -2.462746 0.488490 0.046467 20 C -1.521309 -0.097571 0.132409 -0.747285 -0.477943 0.023973 21 C 0.076323 0.001781 -0.049235 -0.216746 0.032869 0.042851 22 C 0.260562 -0.024197 1.546176 0.118493 -0.009479 -3.894132 23 C -0.110257 -0.016288 -0.064812 -0.247254 0.186491 -0.012071 24 C -0.046407 0.004543 -0.379247 -0.007438 -0.000640 1.131464 25 C 0.045799 -0.002356 0.005823 0.006901 -0.007239 -0.003577 26 C -0.009408 -0.027191 -0.616669 -0.000471 -0.000228 -0.070062 27 C -0.005556 -0.021942 -0.292524 0.000398 0.010517 0.088227 28 C -0.002990 -0.000732 -0.017599 -0.001035 -0.000551 0.104500 29 C 0.015701 -0.006204 -0.026095 0.004583 0.002835 -0.213023 30 C 0.001747 -0.006071 -0.055337 0.000339 0.000426 -0.226578 31 C 0.000681 -0.000802 0.000777 0.000078 -0.000004 0.008952 32 H -0.145363 -0.044949 0.195297 -0.073217 -0.051592 0.062360 33 H 0.072780 -0.032290 0.048861 0.019794 0.028544 -0.027942 34 H 0.083410 0.064162 0.106042 0.114404 0.035121 -0.158745 35 H 0.017052 0.365007 -0.015450 -0.001114 0.032002 -0.007184 36 H 0.047702 0.495987 -0.046315 0.060617 0.074033 -0.014295 37 H -0.000848 0.483472 0.005514 0.005458 -0.012329 -0.033442 38 H -0.025764 -0.022502 -0.015418 0.004403 0.113224 -0.023396 39 H -0.022756 0.013472 0.004765 -0.011650 0.355157 0.004245 40 H -0.005362 0.001139 0.000502 -0.002714 0.006247 0.000640 41 H -0.016575 0.005471 -0.000540 0.010166 -0.040341 0.000029 42 H -0.004635 -0.000589 -0.000312 0.006578 0.010654 0.002881 43 H 0.006874 -0.004894 0.003863 0.002392 -0.000447 -0.170592 44 H -0.000791 0.000298 0.000477 0.001905 0.003506 -0.000396 45 H -0.000771 -0.000286 -0.006119 -0.000044 -0.000035 0.007548 46 H 0.003026 -0.003386 -0.047461 -0.000287 -0.001470 0.007974 47 H 0.000026 0.000052 0.001977 0.000003 -0.000002 0.000612 48 H -0.000242 0.000519 0.006573 -0.000016 0.000018 -0.001061 19 20 21 22 23 24 1 S -0.029993 0.018562 0.015202 -2.781930 -0.013551 0.326017 2 F -0.013960 -0.008515 -0.035825 -0.004188 0.035317 0.000186 3 F -0.151448 -0.124502 -0.002693 -0.000001 0.342925 -0.000000 4 O 0.024001 0.054149 -0.023638 0.026274 0.013052 -0.018883 5 N 0.144782 -0.046200 0.265885 -0.004855 0.048562 0.001890 6 N 0.003330 -0.000477 0.003724 0.179403 -0.000110 -0.192429 7 N -0.012734 -0.023721 -0.035913 0.015545 0.056294 -0.005078 8 N -0.015770 0.000172 0.145499 0.000447 0.004767 -0.000025 9 N 0.000000 0.000000 -0.000000 0.000018 -0.000000 0.033389 10 C -1.135290 -0.027770 -0.046861 0.577222 -0.556941 -0.119860 11 C 0.134067 0.310476 -0.027418 -0.520542 -0.205137 0.056023 12 C -0.657337 0.361271 -0.846875 -0.489517 -0.418673 0.014875 13 C -1.848897 -1.521309 0.076323 0.260562 -0.110257 -0.046407 14 C -0.018565 -0.097571 0.001781 -0.024197 -0.016288 0.004543 15 C 0.316510 0.132409 -0.049235 1.546176 -0.064812 -0.379247 16 C -2.462746 -0.747285 -0.216746 0.118493 -0.247254 -0.007438 17 C 0.488490 -0.477943 0.032869 -0.009479 0.186491 -0.000640 18 C 0.046467 0.023973 0.042851 -3.894132 -0.012071 1.131464 19 C 10.173396 0.126332 0.121154 -0.004926 0.226504 0.001272 20 C 0.126332 7.705872 0.018478 -0.010789 0.246947 0.000814 21 C 0.121154 0.018478 6.060060 -0.025877 0.059975 0.001163 22 C -0.004926 -0.010789 -0.025877 11.083005 0.005550 -0.921830 23 C 0.226504 0.246947 0.059975 0.005550 6.886309 -0.000448 24 C 0.001272 0.000814 0.001163 -0.921830 -0.000448 6.790441 25 C 0.011234 -0.037882 -0.166666 0.003829 0.004333 -0.000579 26 C 0.000486 0.000008 0.000558 0.697786 -0.000105 0.237118 27 C -0.000216 0.001434 0.001612 -0.880252 0.000309 0.776742 28 C -0.000026 0.000017 0.000081 -0.449556 -0.000011 -0.330500 29 C 0.000134 -0.000664 -0.000347 0.236716 0.000131 -0.936232 30 C -0.000013 -0.000034 -0.000045 0.053965 0.000015 0.030003 31 C -0.000000 -0.000012 -0.000008 0.020510 0.000001 -1.147227 32 H 0.162222 0.023740 -0.015842 0.115988 -0.001959 0.003229 33 H -0.007962 -0.017417 -0.024266 -0.013555 0.007166 0.015711 34 H 0.011827 -0.001453 0.020636 0.075235 0.020139 -0.010000 35 H -0.006032 0.009777 0.000005 -0.001805 0.001954 -0.005904 36 H -0.000230 -0.036814 0.002433 0.000372 0.030845 0.000299 37 H 0.003691 -0.003627 0.000179 0.006058 -0.000515 0.000053 38 H -0.020959 0.050039 0.029378 0.000484 0.020637 -0.002122 39 H 0.012474 -0.089349 -0.009707 0.002329 -0.037621 -0.000172 40 H 0.400613 0.023958 0.002980 -0.000435 -0.129906 0.000007 41 H 0.019875 0.376284 0.000974 -0.000049 -0.056889 0.000007 42 H -0.005550 0.004946 0.375771 -0.000778 -0.003901 0.000122 43 H 0.000125 -0.000084 -0.001082 0.533708 0.000049 -0.065392 44 H 0.003986 0.000452 -0.033746 0.000056 -0.002392 0.000020 45 H 0.000004 -0.000004 0.000095 -0.002724 -0.000001 -0.064787 46 H 0.000015 -0.000882 -0.000520 0.020859 -0.000093 -0.133202 47 H 0.000000 0.000000 -0.000002 0.006986 0.000000 0.041220 48 H 0.000001 0.000032 0.000013 -0.000823 -0.000000 0.039750 25 26 27 28 29 30 1 S -0.002337 -0.303897 0.252716 0.029414 -0.010216 -0.052977 2 F 0.000906 0.000024 -0.000029 0.000003 -0.000007 0.000000 3 F -0.000066 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 O 0.016938 -0.002442 0.005287 -0.000618 0.007561 0.000638 5 N -0.173645 -0.001237 0.002602 -0.000061 0.000954 0.000159 6 N 0.001245 0.025904 0.081077 -0.000778 0.034610 0.024468 7 N 0.391604 -0.000533 0.001678 -0.000300 0.002116 0.000299 8 N 0.278021 -0.000002 -0.000087 0.000000 -0.000001 -0.000001 9 N -0.000000 -0.001632 -0.009681 -0.034038 -0.015286 0.519776 10 C 0.056457 -0.054470 0.040482 -0.024198 0.084996 0.017680 11 C 0.008718 -0.041704 -0.011353 -0.000091 -0.022708 -0.015153 12 C -0.066763 0.015841 0.001454 0.010473 -0.041200 -0.007121 13 C 0.045799 -0.009408 -0.005556 -0.002990 0.015701 0.001747 14 C -0.002356 -0.027191 -0.021942 -0.000732 -0.006204 -0.006071 15 C 0.005823 -0.616669 -0.292524 -0.017599 -0.026095 -0.055337 16 C 0.006901 -0.000471 0.000398 -0.001035 0.004583 0.000339 17 C -0.007239 -0.000228 0.010517 -0.000551 0.002835 0.000426 18 C -0.003577 -0.070062 0.088227 0.104500 -0.213023 -0.226578 19 C 0.011234 0.000486 -0.000216 -0.000026 0.000134 -0.000013 20 C -0.037882 0.000008 0.001434 0.000017 -0.000664 -0.000034 21 C -0.166666 0.000558 0.001612 0.000081 -0.000347 -0.000045 22 C 0.003829 0.697786 -0.880252 -0.449556 0.236716 0.053965 23 C 0.004333 -0.000105 0.000309 -0.000011 0.000131 0.000015 24 C -0.000579 0.237118 0.776742 -0.330500 -0.936232 0.030003 25 C 5.014063 -0.000130 0.000425 -0.000064 0.000513 0.000069 26 C -0.000130 6.283839 -0.500707 0.193665 0.035163 0.041436 27 C 0.000425 -0.500707 6.238651 0.118846 0.092227 -0.102244 28 C -0.000064 0.193665 0.118846 7.188406 -1.240684 0.394850 29 C 0.000513 0.035163 0.092227 -1.240684 7.369671 0.693822 30 C 0.000069 0.041436 -0.102244 0.394850 0.693822 7.169988 31 C 0.000010 -0.120899 -0.162932 0.149320 -0.066700 -3.294832 32 H 0.001435 0.017067 -0.010851 0.000008 -0.001727 0.000250 33 H 0.002563 0.002924 -0.007901 0.003896 -0.005353 0.001120 34 H -0.001558 -0.009345 0.004733 -0.001967 0.002847 0.000021 35 H -0.000347 -0.000917 0.002319 0.000425 -0.002023 0.000042 36 H -0.000725 -0.000751 0.000248 -0.000140 0.000334 0.000009 37 H 0.000110 0.001398 0.001418 0.000409 0.000259 0.000038 38 H -0.013629 -0.001665 -0.000166 -0.000149 -0.001822 -0.000146 39 H 0.004279 0.000247 -0.000121 -0.000065 0.000461 0.000037 40 H 0.000023 0.000003 -0.000002 0.000001 -0.000003 -0.000000 41 H 0.000113 -0.000001 -0.000008 0.000001 -0.000014 -0.000001 42 H -0.015409 0.000124 -0.000054 0.000012 -0.000033 0.000001 43 H 0.000112 0.086206 -0.015719 -0.029523 0.011260 0.014648 44 H 0.408067 -0.000033 -0.000020 0.000001 0.000055 0.000007 45 H 0.000005 0.396305 0.002395 0.020812 -0.013465 -0.011230 46 H 0.000335 0.011837 0.398953 -0.028428 0.116320 0.004397 47 H -0.000000 -0.011386 -0.007802 0.371323 0.012671 -0.019141 48 H -0.000014 -0.005390 -0.024704 0.024155 0.369421 -0.013916 31 32 33 34 35 36 1 S -0.013694 -0.176275 -0.070785 -0.092831 0.017906 -0.017955 2 F -0.000000 0.028630 0.004519 -0.052867 -0.000454 0.000006 3 F -0.000000 -0.000093 -0.000020 -0.000139 0.000063 -0.000899 4 O 0.000113 -0.010675 0.016302 0.017125 -0.020122 0.010216 5 N 0.000013 -0.033344 0.050560 0.115585 -0.001981 0.010752 6 N 0.001991 0.013434 -0.031833 0.009602 -0.018824 0.003659 7 N 0.000043 -0.000461 -0.011217 0.062696 0.003049 0.000953 8 N 0.000000 0.001356 0.008332 -0.011424 0.000080 -0.000072 9 N -0.158837 0.000000 0.000001 0.000000 0.000002 0.000000 10 C 0.004285 -0.428658 0.160500 -0.047079 0.036334 -0.020736 11 C -0.005152 0.356069 -0.009710 0.067556 -0.012072 -0.083861 12 C -0.001525 0.130491 0.054607 -0.385750 -0.024140 -0.092501 13 C 0.000681 -0.145363 0.072780 0.083410 0.017052 0.047702 14 C -0.000802 -0.044949 -0.032290 0.064162 0.365007 0.495987 15 C 0.000777 0.195297 0.048861 0.106042 -0.015450 -0.046315 16 C 0.000078 -0.073217 0.019794 0.114404 -0.001114 0.060617 17 C -0.000004 -0.051592 0.028544 0.035121 0.032002 0.074033 18 C 0.008952 0.062360 -0.027942 -0.158745 -0.007184 -0.014295 19 C -0.000000 0.162222 -0.007962 0.011827 -0.006032 -0.000230 20 C -0.000012 0.023740 -0.017417 -0.001453 0.009777 -0.036814 21 C -0.000008 -0.015842 -0.024266 0.020636 0.000005 0.002433 22 C 0.020510 0.115988 -0.013555 0.075235 -0.001805 0.000372 23 C 0.000001 -0.001959 0.007166 0.020139 0.001954 0.030845 24 C -1.147227 0.003229 0.015711 -0.010000 -0.005904 0.000299 25 C 0.000010 0.001435 0.002563 -0.001558 -0.000347 -0.000725 26 C -0.120899 0.017067 0.002924 -0.009345 -0.000917 -0.000751 27 C -0.162932 -0.010851 -0.007901 0.004733 0.002319 0.000248 28 C 0.149320 0.000008 0.003896 -0.001967 0.000425 -0.000140 29 C -0.066700 -0.001727 -0.005353 0.002847 -0.002023 0.000334 30 C -3.294832 0.000250 0.001120 0.000021 0.000042 0.000009 31 C 11.558294 -0.000022 -0.000076 0.000013 0.000074 -0.000015 32 H -0.000022 0.862980 -0.001822 -0.034192 -0.003858 -0.032937 33 H -0.000076 -0.001822 0.638603 -0.070163 -0.004429 0.003973 34 H 0.000013 -0.034192 -0.070163 0.904427 0.002351 0.001911 35 H 0.000074 -0.003858 -0.004429 0.002351 0.589787 -0.040687 36 H -0.000015 -0.032937 0.003973 0.001911 -0.040687 0.586002 37 H 0.000076 -0.016788 -0.001537 -0.001596 -0.014492 -0.006485 38 H -0.000009 -0.006138 -0.009350 -0.000463 0.011246 -0.000155 39 H 0.000023 0.001351 0.002444 0.000102 -0.005952 -0.002702 40 H -0.000000 -0.004206 0.000254 -0.002514 0.000121 -0.000468 41 H -0.000000 0.000022 -0.000579 0.000501 0.000804 -0.000987 42 H 0.000000 0.001857 0.001093 -0.021194 0.000034 0.000041 43 H 0.002738 0.009143 -0.003545 0.005925 -0.000395 -0.000045 44 H 0.000001 -0.000129 -0.003787 0.003395 -0.000039 -0.000007 45 H 0.018995 -0.000501 -0.000473 -0.000841 0.000106 -0.000033 46 H 0.025934 0.000428 -0.002378 -0.000094 -0.006507 -0.000182 47 H -0.075499 0.000010 0.000004 0.000033 -0.000006 0.000000 48 H -0.074528 -0.000058 -0.000039 0.000003 0.000351 0.000003 37 38 39 40 41 42 1 S -0.001430 0.005805 -0.004032 0.001189 0.000267 0.001081 2 F -0.000594 -0.000962 -0.000897 -0.019582 0.000542 0.006615 3 F -0.000021 0.000106 -0.004994 -0.015134 -0.014012 -0.000080 4 O 0.003937 0.097810 0.016782 -0.000142 -0.000189 -0.000720 5 N -0.001740 -0.013466 0.001098 -0.001415 -0.004033 -0.041861 6 N 0.012086 -0.007934 0.004563 0.000028 -0.000006 0.000130 7 N -0.000921 0.059077 -0.019787 -0.002275 -0.000666 -0.011296 8 N -0.000023 0.001989 0.000692 0.000217 0.000386 -0.003236 9 N -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C -0.013037 0.045302 0.020080 0.011826 0.029133 0.016268 11 C -0.074734 -0.056229 0.042373 0.004871 -0.014500 0.002806 12 C 0.016900 -0.078329 -0.005794 -0.001176 0.006357 0.046659 13 C -0.000848 -0.025764 -0.022756 -0.005362 -0.016575 -0.004635 14 C 0.483472 -0.022502 0.013472 0.001139 0.005471 -0.000589 15 C 0.005514 -0.015418 0.004765 0.000502 -0.000540 -0.000312 16 C 0.005458 0.004403 -0.011650 -0.002714 0.010166 0.006578 17 C -0.012329 0.113224 0.355157 0.006247 -0.040341 0.010654 18 C -0.033442 -0.023396 0.004245 0.000640 0.000029 0.002881 19 C 0.003691 -0.020959 0.012474 0.400613 0.019875 -0.005550 20 C -0.003627 0.050039 -0.089349 0.023958 0.376284 0.004946 21 C 0.000179 0.029378 -0.009707 0.002980 0.000974 0.375771 22 C 0.006058 0.000484 0.002329 -0.000435 -0.000049 -0.000778 23 C -0.000515 0.020637 -0.037621 -0.129906 -0.056889 -0.003901 24 C 0.000053 -0.002122 -0.000172 0.000007 0.000007 0.000122 25 C 0.000110 -0.013629 0.004279 0.000023 0.000113 -0.015409 26 C 0.001398 -0.001665 0.000247 0.000003 -0.000001 0.000124 27 C 0.001418 -0.000166 -0.000121 -0.000002 -0.000008 -0.000054 28 C 0.000409 -0.000149 -0.000065 0.000001 0.000001 0.000012 29 C 0.000259 -0.001822 0.000461 -0.000003 -0.000014 -0.000033 30 C 0.000038 -0.000146 0.000037 -0.000000 -0.000001 0.000001 31 C 0.000076 -0.000009 0.000023 -0.000000 -0.000000 0.000000 32 H -0.016788 -0.006138 0.001351 -0.004206 0.000022 0.001857 33 H -0.001537 -0.009350 0.002444 0.000254 -0.000579 0.001093 34 H -0.001596 -0.000463 0.000102 -0.002514 0.000501 -0.021194 35 H -0.014492 0.011246 -0.005952 0.000121 0.000804 0.000034 36 H -0.006485 -0.000155 -0.002702 -0.000468 -0.000987 0.000041 37 H 0.548705 -0.001010 0.001457 0.000005 -0.000299 -0.000029 38 H -0.001010 0.459620 -0.025909 -0.000381 0.000174 0.000792 39 H 0.001457 -0.025909 0.658686 0.002447 -0.000821 -0.000033 40 H 0.000005 -0.000381 0.002447 0.641213 0.001768 0.000291 41 H -0.000299 0.000174 -0.000821 0.001768 0.610342 -0.000018 42 H -0.000029 0.000792 -0.000033 0.000291 -0.000018 0.594472 43 H -0.000950 -0.000292 0.000039 -0.000004 0.000002 -0.000105 44 H 0.000016 -0.003750 -0.000488 0.000043 0.000056 0.001323 45 H 0.000423 0.000106 -0.000002 -0.000000 -0.000000 0.000013 46 H 0.001967 -0.005392 0.000928 -0.000001 -0.000038 -0.000033 47 H -0.000013 -0.000007 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000042 0.000274 -0.000042 0.000000 0.000001 0.000001 43 44 45 46 47 48 1 S -0.216002 -0.000066 0.012550 -0.008544 0.000425 0.001432 2 F -0.000096 -0.000135 0.000002 0.000012 -0.000000 -0.000000 3 F -0.000000 -0.000076 -0.000000 0.000000 0.000000 0.000000 4 O -0.000175 0.000524 0.000184 0.004334 -0.000006 -0.000115 5 N -0.000937 0.042920 -0.000046 -0.000817 0.000002 0.000000 6 N 0.013182 -0.000002 0.005652 0.004590 -0.000414 -0.000367 7 N 0.000116 -0.068734 0.000009 -0.001062 -0.000002 0.000003 8 N 0.000011 -0.021602 -0.000002 -0.000038 0.000000 0.000001 9 N -0.000021 -0.000000 0.000011 -0.000460 -0.003370 -0.002476 10 C 0.004037 0.007884 -0.002207 0.010476 -0.000017 -0.001259 11 C -0.000078 0.001817 -0.004134 -0.000879 0.000259 -0.000001 12 C -0.014066 -0.003086 0.004487 -0.008044 -0.000138 0.000661 13 C 0.006874 -0.000791 -0.000771 0.003026 0.000026 -0.000242 14 C -0.004894 0.000298 -0.000286 -0.003386 0.000052 0.000519 15 C 0.003863 0.000477 -0.006119 -0.047461 0.001977 0.006573 16 C 0.002392 0.001905 -0.000044 -0.000287 0.000003 -0.000016 17 C -0.000447 0.003506 -0.000035 -0.001470 -0.000002 0.000018 18 C -0.170592 -0.000396 0.007548 0.007974 0.000612 -0.001061 19 C 0.000125 0.003986 0.000004 0.000015 0.000000 0.000001 20 C -0.000084 0.000452 -0.000004 -0.000882 0.000000 0.000032 21 C -0.001082 -0.033746 0.000095 -0.000520 -0.000002 0.000013 22 C 0.533708 0.000056 -0.002724 0.020859 0.006986 -0.000823 23 C 0.000049 -0.002392 -0.000001 -0.000093 0.000000 -0.000000 24 C -0.065392 0.000020 -0.064787 -0.133202 0.041220 0.039750 25 C 0.000112 0.408067 0.000005 0.000335 -0.000000 -0.000014 26 C 0.086206 -0.000033 0.396305 0.011837 -0.011386 -0.005390 27 C -0.015719 -0.000020 0.002395 0.398953 -0.007802 -0.024704 28 C -0.029523 0.000001 0.020812 -0.028428 0.371323 0.024155 29 C 0.011260 0.000055 -0.013465 0.116320 0.012671 0.369421 30 C 0.014648 0.000007 -0.011230 0.004397 -0.019141 -0.013916 31 C 0.002738 0.000001 0.018995 0.025934 -0.075499 -0.074528 32 H 0.009143 -0.000129 -0.000501 0.000428 0.000010 -0.000058 33 H -0.003545 -0.003787 -0.000473 -0.002378 0.000004 -0.000039 34 H 0.005925 0.003395 -0.000841 -0.000094 0.000033 0.000003 35 H -0.000395 -0.000039 0.000106 -0.006507 -0.000006 0.000351 36 H -0.000045 -0.000007 -0.000033 -0.000182 0.000000 0.000003 37 H -0.000950 0.000016 0.000423 0.001967 -0.000013 -0.000042 38 H -0.000292 -0.003750 0.000106 -0.005392 -0.000007 0.000274 39 H 0.000039 -0.000488 -0.000002 0.000928 -0.000000 -0.000042 40 H -0.000004 0.000043 -0.000000 -0.000001 -0.000000 0.000000 41 H 0.000002 0.000056 -0.000000 -0.000038 0.000000 0.000001 42 H -0.000105 0.001323 0.000013 -0.000033 -0.000000 0.000001 43 H 0.827021 0.000003 -0.042163 -0.000652 0.002011 -0.000410 44 H 0.000003 0.636642 -0.000000 0.000081 0.000000 -0.000003 45 H -0.042163 -0.000000 0.653684 -0.000458 -0.008981 0.001965 46 H -0.000652 0.000081 -0.000458 0.646262 0.001671 -0.011714 47 H 0.002011 0.000000 -0.008981 0.001671 0.593169 -0.000364 48 H -0.000410 -0.000003 0.001965 -0.011714 -0.000364 0.592047 Mulliken charges: 1 1 S -0.573680 2 F -0.277387 3 F -0.317584 4 O -0.549797 5 N 0.438295 6 N -0.098015 7 N -0.316706 8 N -0.423858 9 N -0.325051 10 C 0.039719 11 C -0.182128 12 C -0.449463 13 C 0.351383 14 C -0.476321 15 C 1.123368 16 C 0.232724 17 C 0.003025 18 C -0.164076 19 C -0.040338 20 C -0.215838 21 C 0.283632 22 C 0.454669 23 C -0.319339 24 C 0.882046 25 C 0.229054 26 C -0.266665 27 C -0.069878 28 C -0.446512 29 C -0.491553 30 C 0.834589 31 C -0.670148 32 H 0.108287 33 H 0.213881 34 H 0.174414 35 H 0.103845 36 H 0.069601 37 H 0.092873 38 H 0.437048 39 H 0.092359 40 H 0.085336 41 H 0.087291 42 H 0.035304 43 H 0.044202 44 H 0.025748 45 H 0.033957 46 H 0.002623 47 H 0.094700 48 H 0.100363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.573680 2 F -0.277387 3 F -0.317584 4 O -0.112749 5 N 0.438295 6 N -0.098015 7 N -0.316706 8 N -0.423858 9 N -0.325051 10 C 0.039719 11 C -0.073841 12 C -0.061168 13 C 0.351383 14 C -0.210001 15 C 1.123368 16 C 0.232724 17 C 0.095384 18 C -0.164076 19 C 0.044998 20 C -0.128547 21 C 0.318936 22 C 0.498871 23 C -0.319339 24 C 0.882046 25 C 0.254801 26 C -0.232708 27 C -0.067255 28 C -0.351812 29 C -0.391190 30 C 0.834589 31 C -0.670148 Electronic spatial extent (au): = 17304.1137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1956 Y= -3.5352 Z= 5.8294 Tot= 8.5716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -267.0764 YY= -192.9740 ZZ= -167.7893 XY= -2.0652 XZ= 29.3131 YZ= -6.1203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.7965 YY= 16.3059 ZZ= 41.4906 XY= -2.0652 XZ= 29.3131 YZ= -6.1203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -639.5540 YYY= 12.2105 ZZZ= -29.9889 XYY= 12.1763 XXY= -133.3784 XXZ= 254.9591 XZZ= -29.6639 YZZ= 11.9920 YYZ= -36.1018 XYZ= 31.8550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27239.8533 YYYY= -2716.4545 ZZZZ= -2033.4393 XXXY= -356.0009 XXXZ= 1924.6678 YYYX= 498.3153 YYYZ= -7.3075 ZZZX= 127.6539 ZZZY= 91.5005 XXYY= -3937.4807 XXZZ= -3570.6377 YYZZ= -810.4066 XXYZ= 38.0285 YYXZ= 86.2803 ZZXY= 13.0969 N-N= 3.115334033117D+03 E-N=-1.044280103725D+04 KE= 1.792867937249D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\01-Jul-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=dmso)\\Ravuconazole_Conformer3D_CO MPOUND_CID_467825_PW6B95D3_opt_dmso_UV\\0,1\S,0,0.746895,-1.56413,2.59 9604\F,0,-3.55759,-0.955808,1.729736\F,0,-6.923194,-0.957234,-1.512983 \O,0,-0.782839,0.323479,-1.210053\N,0,-2.190902,1.985917,0.815882\N,0, 1.56531,-1.041174,0.233482\N,0,-1.983116,2.729345,-0.291913\N,0,-3.806 827,3.454479,0.811443\N,0,8.667533,0.760221,-1.745544\C,0,-1.504055,-0 .181388,-0.113204\C,0,-0.862954,-1.542767,0.272723\C,0,-1.381218,0.814 033,1.059958\C,0,-2.968623,-0.39399,-0.4871\C,0,-0.774574,-2.4705,-0.9 35676\C,0,0.493555,-1.360723,0.886912\C,0,-3.929622,-0.773398,0.442843 \C,0,-3.407213,-0.212903,-1.795949\C,0,2.658498,-0.93243,1.061721\C,0, -5.260531,-0.969394,0.133598\C,0,-4.733926,-0.399049,-2.159553\C,0,-3. 286713,2.421442,1.449933\C,0,2.399191,-1.179554,2.382593\C,0,-5.637087 ,-0.774508,-1.183089\C,0,3.955956,-0.572925,0.480369\C,0,-2.977226,3.5 97038,-0.246699\C,0,5.120944,-0.52781,1.253861\C,0,4.037532,-0.266529, -0.88195\C,0,6.333095,-0.184606,0.687814\C,0,5.244977,0.077293,-1.4597 18\C,0,6.401463,0.120425,-0.675832\C,0,7.651551,0.473554,-1.265737\H,0 ,-1.516167,-1.98454,1.025812\H,0,-0.338948,1.115954,1.145649\H,0,-1.70 5547,0.376914,1.999105\H,0,-0.101742,-2.047477,-1.677233\H,0,-1.756315 ,-2.606976,-1.385999\H,0,-0.393781,-3.444136,-0.632773\H,0,-1.027183,1 .259509,-1.300506\H,0,-2.679512,0.075282,-2.539577\H,0,-5.971723,-1.25 9388,0.891296\H,0,-5.066856,-0.257696,-3.176754\H,0,-3.654081,1.967722 ,2.355114\H,0,3.073914,-1.158349,3.220856\H,0,-3.099286,4.356411,-1.00 0701\H,0,5.085778,-0.766994,2.307093\H,0,3.137993,-0.301469,-1.477862\ H,0,7.227704,-0.153412,1.292439\H,0,5.29906,0.313056,-2.512648\\Versio n=ES64L-G16RevA.03\HF=-1797.9737716\RMSD=6.350e-09\PG=C01 [X(C22H17F2N 5O1S1)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 1 days 11 hours 53 minutes 59.6 seconds. Elapsed time: 0 days 8 hours 59 minutes 2.3 seconds. File lengths (MBytes): RWF= 5210 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 14:43:12 2023.