Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-18349.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= 18351. 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 --------------------------------------------------------------- # PW6B95D3/6-31G(d,p) nmr=giao 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=1,6=6,7=101,11=2,25=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=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------ Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_dmso_NMR ------------------------------------------------------------------ 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: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 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. Raffenetti 2 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= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 = 0.01054 SCF Done: E(RPW6B95D3) = -1797.55927188 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13941743D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.58D+02 2.90D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 8.21D-01 3.17D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 3.34D-03 1.13D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 1.06D-05 1.01D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 7.79D-08 9.54D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.92D-10 4.33D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 2.21D-12 3.98D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 257.5940 Anisotropy = 161.4529 XX= 170.6669 YX= -50.5056 ZX= 98.1318 XY= -41.7926 YY= 330.6103 ZY= 26.0305 XZ= 170.6258 YZ= 47.0138 ZZ= 271.5049 Eigenvalues: 64.5900 342.9628 365.2293 2 F Isotropic = 302.6966 Anisotropy = 134.8614 XX= 235.7474 YX= -26.5618 ZX= 0.7966 XY= -25.5030 YY= 383.0215 ZY= 24.6438 XZ= 11.8237 YZ= 24.0197 ZZ= 289.3208 Eigenvalues: 229.3949 286.0906 392.6042 3 F Isotropic = 301.0703 Anisotropy = 118.7026 XX= 301.6745 YX= -18.0486 ZX= 15.4316 XY= -18.6640 YY= 369.9860 ZY= 32.3600 XZ= 16.2324 YZ= 33.7748 ZZ= 231.5504 Eigenvalues: 219.3641 303.6414 380.2054 4 O Isotropic = 279.7786 Anisotropy = 27.4589 XX= 280.2439 YX= 14.1431 ZX= -10.4518 XY= 1.5517 YY= 293.9738 ZY= 1.0480 XZ= 5.1677 YZ= 10.5426 ZZ= 265.1182 Eigenvalues: 262.9353 278.3160 298.0846 5 N Isotropic = 42.4269 Anisotropy = 152.8113 XX= 52.7742 YX= 75.8995 ZX= 12.0243 XY= 80.1234 YY= 9.6491 ZY= 62.6588 XZ= 8.7311 YZ= 65.7288 ZZ= 64.8573 Eigenvalues: -66.5864 49.5659 144.3011 6 N Isotropic = -56.1264 Anisotropy = 421.6548 XX= -294.6274 YX= -101.2795 ZX= -67.7493 XY= -86.9605 YY= 202.6818 ZY= 27.7473 XZ= -28.0638 YZ= 33.8434 ZZ= -76.4336 Eigenvalues: -319.0549 -74.3011 224.9768 7 N Isotropic = -20.4793 Anisotropy = 299.6058 XX= 35.8064 YX= 66.6441 ZX= 83.2218 XY= 94.7744 YY= -30.3021 ZY= 143.0351 XZ= 68.4781 YZ= 139.4770 ZZ= -66.9423 Eigenvalues: -191.1359 -49.5600 179.2579 8 N Isotropic = 7.1823 Anisotropy = 351.9725 XX= 31.5183 YX= 110.7428 ZX= 97.0286 XY= 87.8747 YY= 31.3953 ZY= 152.1476 XZ= 107.3260 YZ= 142.2339 ZZ= -41.3667 Eigenvalues: -159.5425 -60.7412 241.8306 9 N Isotropic = -6.2074 Anisotropy = 374.3828 XX= 159.0288 YX= 82.7959 ZX= -129.3957 XY= 82.7747 YY= -121.5340 ZY= -42.2884 XZ= -129.2967 YZ= -42.6186 ZZ= -56.1170 Eigenvalues: -145.5764 -116.4269 243.3811 10 C Isotropic = 116.1797 Anisotropy = 22.1872 XX= 118.1661 YX= 4.0389 ZX= -9.0448 XY= 3.0305 YY= 112.7323 ZY= -9.9824 XZ= -10.9602 YZ= -4.0138 ZZ= 117.6408 Eigenvalues: 106.2521 111.3159 130.9712 11 C Isotropic = 148.7373 Anisotropy = 19.0810 XX= 152.4409 YX= -3.7217 ZX= 13.2324 XY= -6.6219 YY= 154.2130 ZY= -2.5779 XZ= 4.6943 YZ= -2.0508 ZZ= 139.5581 Eigenvalues: 134.9566 149.7973 161.4580 12 C Isotropic = 138.2932 Anisotropy = 26.3374 XX= 136.2791 YX= -8.0655 ZX= -0.4380 XY= -13.2567 YY= 148.7528 ZY= 8.3103 XZ= 8.1319 YZ= 7.3013 ZZ= 129.8476 Eigenvalues: 122.4033 136.6248 155.8514 13 C Isotropic = 70.9209 Anisotropy = 147.0239 XX= 16.8562 YX= -28.9319 ZX= -4.2667 XY= -26.1923 YY= 159.8968 ZY= 19.9695 XZ= -21.6990 YZ= 21.5065 ZZ= 36.0098 Eigenvalues: 8.4151 35.4108 168.9369 14 C Isotropic = 178.3679 Anisotropy = 21.2848 XX= 177.9144 YX= -1.2347 ZX= 3.9053 XY= 1.2557 YY= 175.1205 ZY= 11.9439 XZ= 4.3990 YZ= 13.5349 ZZ= 182.0689 Eigenvalues: 164.8900 177.6560 192.5578 15 C Isotropic = 22.3172 Anisotropy = 120.2119 XX= -18.7654 YX= -18.1213 ZX= -38.3929 XY= -28.5184 YY= 94.4278 ZY= 13.6398 XZ= -1.2996 YZ= 17.8413 ZZ= -8.7109 Eigenvalues: -34.8917 -0.6151 102.4584 16 C Isotropic = 38.6290 Anisotropy = 88.6966 XX= 51.6028 YX= -3.5719 ZX= -22.0522 XY= -4.4107 YY= 92.8527 ZY= 20.8782 XZ= -20.7668 YZ= 21.5075 ZZ= -28.5685 Eigenvalues: -36.9049 55.0318 97.7601 17 C Isotropic = 64.6180 Anisotropy = 184.4649 XX= 15.6190 YX= -38.0880 ZX= 26.5725 XY= -39.9518 YY= 170.7644 ZY= 44.2012 XZ= 31.6306 YZ= 43.7723 ZZ= 7.4705 Eigenvalues: -34.6690 40.9284 187.5946 18 C Isotropic = 45.0796 Anisotropy = 87.8523 XX= -5.6432 YX= -23.2408 ZX= -6.2848 XY= -20.2327 YY= 98.5674 ZY= 4.4071 XZ= -33.8246 YZ= 0.8302 ZZ= 42.3146 Eigenvalues: -16.2912 47.8822 103.6478 19 C Isotropic = 92.2083 Anisotropy = 118.1037 XX= 59.5222 YX= -24.0065 ZX= 16.4905 XY= -23.7418 YY= 161.0477 ZY= 26.6094 XZ= 15.2834 YZ= 26.6078 ZZ= 56.0551 Eigenvalues: 31.9110 73.7699 170.9441 20 C Isotropic = 85.3979 Anisotropy = 142.3065 XX= 64.2880 YX= -15.7332 ZX= -30.5178 XY= -18.9241 YY= 171.1406 ZY= 27.0416 XZ= -17.6700 YZ= 29.3291 ZZ= 20.7650 Eigenvalues: 7.7587 68.1660 180.2689 21 C Isotropic = 53.6481 Anisotropy = 109.7753 XX= 58.2707 YX= 16.6825 ZX= 49.4321 XY= 15.8642 YY= 72.3751 ZY= 49.1256 XZ= 52.0349 YZ= 36.0538 ZZ= 30.2984 Eigenvalues: -16.0248 50.1375 126.8316 22 C Isotropic = 74.5172 Anisotropy = 118.1207 XX= 36.2396 YX= -20.8640 ZX= -29.4026 XY= -17.1910 YY= 148.0818 ZY= 10.3157 XZ= -44.3045 YZ= 6.9541 ZZ= 39.2302 Eigenvalues: 0.4305 69.8568 153.2644 23 C Isotropic = 34.0155 Anisotropy = 99.2425 XX= -34.1315 YX= -20.2103 ZX= -25.1155 XY= -21.4347 YY= 94.7022 ZY= 6.7834 XZ= -22.0215 YZ= 8.0532 ZZ= 41.4758 Eigenvalues: -43.2505 45.1198 100.1772 24 C Isotropic = 57.9324 Anisotropy = 179.3690 XX= -13.4643 YX= -38.5083 ZX= 15.4294 XY= -38.2679 YY= 162.3647 ZY= 38.0964 XZ= 18.3396 YZ= 35.7116 ZZ= 24.8966 Eigenvalues: -32.5771 28.8625 177.5117 25 C Isotropic = 46.4658 Anisotropy = 114.5509 XX= 69.2430 YX= 28.2827 ZX= 21.9847 XY= 26.2620 YY= 46.4888 ZY= 64.4400 XZ= 21.9738 YZ= 63.2747 ZZ= 23.6658 Eigenvalues: -29.7965 46.3609 122.8331 26 C Isotropic = 71.5248 Anisotropy = 168.1394 XX= 56.3533 YX= -21.5764 ZX= -8.3004 XY= -18.1137 YY= 170.8951 ZY= 42.5568 XZ= -5.3283 YZ= 42.1831 ZZ= -12.6741 Eigenvalues: -22.0570 53.0137 183.6177 27 C Isotropic = 68.9912 Anisotropy = 172.9370 XX= 9.1207 YX= -24.0430 ZX= -37.1905 XY= -23.4041 YY= 173.6260 ZY= 29.5298 XZ= -37.7302 YZ= 27.6056 ZZ= 24.2269 Eigenvalues: -21.5408 44.2319 184.2825 28 C Isotropic = 62.6142 Anisotropy = 178.8263 XX= -6.7200 YX= -23.6388 ZX= -49.2803 XY= -26.3035 YY= 171.4982 ZY= 25.6850 XZ= -35.7838 YZ= 27.7998 ZZ= 23.0643 Eigenvalues: -37.0152 43.0260 181.8317 29 C Isotropic = 62.0537 Anisotropy = 179.3515 XX= 47.0907 YX= -25.9607 ZX= 5.7338 XY= -22.5912 YY= 167.4978 ZY= 46.3765 XZ= -8.5123 YZ= 43.5955 ZZ= -28.4275 Eigenvalues: -38.4397 42.9794 181.6213 30 C Isotropic = 85.5300 Anisotropy = 134.1605 XX= 19.8871 YX= -34.7623 ZX= 30.0009 XY= -35.3762 YY= 162.7870 ZY= 26.7737 XZ= 29.5262 YZ= 26.9610 ZZ= 73.9159 Eigenvalues: -4.4025 86.0222 174.9703 31 C Isotropic = 79.1027 Anisotropy = 317.6044 XX= 218.4709 YX= 69.6543 ZX= -111.8046 XY= 69.6788 YY= -14.3202 ZY= -34.5960 XZ= -111.7691 YZ= -34.7043 ZZ= 33.1574 Eigenvalues: -34.3367 -19.1941 290.8389 32 H Isotropic = 28.1999 Anisotropy = 5.5204 XX= 29.9347 YX= 0.6746 ZX= -1.5841 XY= -0.8808 YY= 25.2323 ZY= -4.4091 XZ= -1.3194 YZ= -1.7649 ZZ= 29.4327 Eigenvalues: 23.5036 29.2159 31.8801 33 H Isotropic = 28.3082 Anisotropy = 8.7947 XX= 31.6948 YX= -2.3031 ZX= 2.0559 XY= -3.8181 YY= 28.8524 ZY= -0.2198 XZ= 3.2648 YZ= 0.2662 ZZ= 24.3774 Eigenvalues: 23.3099 27.4433 34.1713 34 H Isotropic = 26.7864 Anisotropy = 3.8716 XX= 26.9439 YX= -1.8548 ZX= -1.6579 XY= -2.9398 YY= 24.8680 ZY= -0.7276 XZ= -1.0520 YZ= -1.2225 ZZ= 28.5473 Eigenvalues: 22.8614 28.1302 29.3675 35 H Isotropic = 29.6268 Anisotropy = 8.2272 XX= 29.7473 YX= 0.6982 ZX= -4.1412 XY= -0.1155 YY= 27.2846 ZY= 1.6623 XZ= -4.1559 YZ= 0.0961 ZZ= 31.8486 Eigenvalues: 26.0333 27.7355 35.1117 36 H Isotropic = 31.0447 Anisotropy = 7.2143 XX= 33.7477 YX= 0.4499 ZX= 3.5432 XY= -1.9951 YY= 30.8261 ZY= 4.0362 XZ= 3.6522 YZ= 3.2738 ZZ= 28.5602 Eigenvalues: 24.6009 32.6789 35.8542 37 H Isotropic = 30.8110 Anisotropy = 10.1356 XX= 27.6442 YX= -3.0165 ZX= 0.7947 XY= -2.0600 YY= 36.8174 ZY= 1.1633 XZ= 0.5315 YZ= 1.1448 ZZ= 27.9714 Eigenvalues: 26.4053 28.4597 37.5681 38 H Isotropic = 26.9851 Anisotropy = 20.8624 XX= 19.1059 YX= -4.0119 ZX= -2.2736 XY= -5.3035 YY= 39.0352 ZY= -5.7237 XZ= -4.3417 YZ= -3.4777 ZZ= 22.8143 Eigenvalues: 15.4416 24.6204 40.8934 39 H Isotropic = 23.9372 Anisotropy = 10.6317 XX= 26.2191 YX= 0.9993 ZX= 5.6947 XY= -0.3164 YY= 19.7654 ZY= 0.0339 XZ= 4.2838 YZ= 0.1640 ZZ= 25.8272 Eigenvalues: 19.7355 21.0511 31.0251 40 H Isotropic = 24.9312 Anisotropy = 5.7571 XX= 27.9629 YX= 1.6823 ZX= 1.2155 XY= 1.4139 YY= 21.3672 ZY= -0.9292 XZ= 1.5633 YZ= -0.3858 ZZ= 25.4636 Eigenvalues: 20.8214 25.2030 28.7693 41 H Isotropic = 24.8356 Anisotropy = 4.4339 XX= 27.4221 YX= 1.6859 ZX= 0.1576 XY= 1.4094 YY= 21.2635 ZY= -0.5908 XZ= 0.2766 YZ= -0.6592 ZZ= 25.8213 Eigenvalues: 20.8099 25.9054 27.7915 42 H Isotropic = 23.7926 Anisotropy = 7.2089 XX= 23.8020 YX= -3.1012 ZX= -1.9141 XY= -2.0987 YY= 24.0704 ZY= 2.7171 XZ= -2.7325 YZ= 1.7997 ZZ= 23.5055 Eigenvalues: 21.2662 21.5131 28.5985 43 H Isotropic = 23.8085 Anisotropy = 6.7754 XX= 28.1145 YX= 1.5451 ZX= -0.7277 XY= 1.1574 YY= 18.8907 ZY= -0.9364 XZ= 0.5041 YZ= -1.0904 ZZ= 24.4203 Eigenvalues: 18.5311 24.5689 28.3254 44 H Isotropic = 24.0703 Anisotropy = 4.9549 XX= 23.6333 YX= -2.3570 ZX= -1.1348 XY= -2.0228 YY= 25.9825 ZY= -1.4806 XZ= -0.9382 YZ= -1.1319 ZZ= 22.5950 Eigenvalues: 20.8680 23.9693 27.3736 45 H Isotropic = 23.5323 Anisotropy = 9.4154 XX= 29.5257 YX= 1.9293 ZX= -0.0578 XY= 1.5499 YY= 18.1875 ZY= -1.2357 XZ= -0.3868 YZ= -1.0903 ZZ= 22.8836 Eigenvalues: 17.6859 23.1017 29.8092 46 H Isotropic = 22.8966 Anisotropy = 10.0852 XX= 27.0911 YX= 2.0822 ZX= -2.5246 XY= 2.3028 YY= 17.0394 ZY= -2.4926 XZ= -2.9661 YZ= -2.1747 ZZ= 24.5595 Eigenvalues: 16.1854 22.8844 29.6201 47 H Isotropic = 23.7827 Anisotropy = 6.3202 XX= 24.6202 YX= 1.2154 ZX= -2.0605 XY= 1.1501 YY= 20.3571 ZY= -1.7657 XZ= -1.3834 YZ= -1.6742 ZZ= 26.3709 Eigenvalues: 19.7854 23.5666 27.9962 48 H Isotropic = 23.7251 Anisotropy = 7.2792 XX= 28.3296 YX= 1.1788 ZX= 1.0306 XY= 1.3396 YY= 19.9412 ZY= -0.4482 XZ= 0.3321 YZ= -0.6142 ZZ= 22.9044 Eigenvalues: 19.6354 22.9619 28.5779 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30181 -24.91745 -24.90632 -19.32178 -14.58141 Alpha occ. eigenvalues -- -14.51918 -14.48877 -14.48717 -14.48133 -10.41108 Alpha occ. eigenvalues -- -10.40728 -10.39580 -10.38444 -10.38386 -10.36576 Alpha occ. eigenvalues -- -10.36420 -10.35831 -10.35805 -10.35744 -10.34872 Alpha occ. eigenvalues -- -10.34297 -10.33832 -10.33602 -10.33517 -10.33224 Alpha occ. eigenvalues -- -10.32911 -10.32817 -10.32779 -10.32393 -10.32205 Alpha occ. eigenvalues -- -10.29889 -8.08936 -6.02604 -6.02262 -6.02007 Alpha occ. eigenvalues -- -1.27582 -1.26833 -1.12754 -1.07200 -1.00700 Alpha occ. eigenvalues -- -0.94552 -0.94277 -0.90849 -0.90674 -0.88315 Alpha occ. eigenvalues -- -0.85348 -0.83434 -0.82491 -0.79828 -0.79147 Alpha occ. 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3.05182 Alpha virt. eigenvalues -- 3.05960 3.06744 3.09029 3.10299 3.12313 Alpha virt. eigenvalues -- 3.13969 3.18019 3.19086 3.19174 3.19562 Alpha virt. eigenvalues -- 3.24232 3.25940 3.26421 3.30802 3.31887 Alpha virt. eigenvalues -- 3.35605 3.36337 3.38762 3.40052 3.45788 Alpha virt. eigenvalues -- 3.46554 3.47274 3.47764 3.49963 3.51957 Alpha virt. eigenvalues -- 3.53545 3.56053 3.57144 3.77827 3.81232 Alpha virt. eigenvalues -- 3.83342 3.95584 4.02712 4.05343 4.07616 Alpha virt. eigenvalues -- 4.08730 4.09550 4.13366 4.14288 4.14895 Alpha virt. eigenvalues -- 4.17436 4.18266 4.22939 4.27783 4.31895 Alpha virt. eigenvalues -- 4.35688 4.36606 4.40848 4.41397 4.42715 Alpha virt. eigenvalues -- 4.43355 4.47916 4.51273 4.59872 4.62809 Alpha virt. eigenvalues -- 4.63280 4.75353 4.85973 4.89870 5.32033 Alpha virt. eigenvalues -- 5.76476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340917 -0.000096 -0.000000 0.000052 0.000107 -0.087229 2 F -0.000096 9.112491 -0.000001 0.000017 -0.001452 -0.000001 3 F -0.000000 -0.000001 9.093423 0.000000 -0.000000 -0.000000 4 O 0.000052 0.000017 0.000000 8.223266 -0.005302 0.003226 5 N 0.000107 -0.001452 -0.000000 -0.005302 6.745934 0.000010 6 N -0.087229 -0.000001 -0.000000 0.003226 0.000010 6.893437 7 N -0.000002 -0.000006 -0.000000 -0.014405 0.263482 0.000002 8 N 0.000000 0.000021 -0.000000 -0.000011 -0.075838 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004066 0.000510 0.000000 0.221606 -0.039499 -0.003857 11 C -0.062463 -0.006095 -0.000000 -0.063788 0.003814 -0.063435 12 C 0.003701 -0.001113 0.000000 -0.045897 0.240184 -0.003129 13 C -0.000249 -0.060327 0.000026 -0.056524 -0.012969 0.000014 14 C 0.003721 0.000090 -0.000000 -0.003339 -0.000092 -0.007232 15 C 0.299565 -0.000009 0.000000 -0.003690 0.000474 0.448571 16 C -0.000064 0.269147 0.003427 0.003393 -0.000647 -0.000001 17 C 0.000004 0.003028 0.003285 -0.007539 0.000741 0.000002 18 C -0.081424 -0.000000 -0.000000 0.000353 -0.000005 0.429249 19 C -0.000001 -0.038649 -0.038059 -0.000053 -0.000029 0.000000 20 C -0.000000 -0.000017 -0.041557 0.001015 0.000011 0.000000 21 C -0.000003 0.000706 0.000000 -0.000213 0.385377 -0.000000 22 C 0.317943 0.000000 0.000000 -0.000012 -0.000001 -0.113273 23 C -0.000000 0.002560 0.285801 -0.000017 0.000022 0.000000 24 C 0.003786 0.000000 -0.000000 0.000015 -0.000000 -0.066824 25 C 0.000000 -0.000002 -0.000000 0.000210 -0.105894 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.005164 27 C 0.000160 -0.000000 0.000000 -0.000064 0.000000 -0.009603 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000841 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001140 0.012413 0.000000 0.003319 0.000027 0.003818 33 H -0.001988 0.000196 0.000000 -0.000414 -0.035480 0.001694 34 H 0.002397 0.010075 0.000000 0.003758 -0.031362 0.000181 35 H 0.000262 -0.000002 -0.000000 0.007830 -0.000002 0.008496 36 H -0.000170 0.000007 0.000000 -0.000471 -0.000001 0.000326 37 H 0.000870 -0.000000 0.000000 0.000226 0.000001 -0.000263 38 H 0.000008 0.000002 0.000000 0.287239 -0.007109 -0.000002 39 H -0.000000 -0.000021 -0.000023 0.019959 0.000061 -0.000000 40 H 0.000000 -0.000657 -0.001818 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001140 0.000004 -0.000001 0.000000 42 H -0.000000 0.001668 -0.000000 0.000001 -0.042735 0.000000 43 H -0.029832 0.000000 -0.000000 -0.000000 0.000000 0.004341 44 H 0.000000 -0.000000 0.000000 0.000004 0.005240 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000015 46 H 0.000137 -0.000000 -0.000000 0.000266 -0.000000 0.018151 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.004066 -0.062463 0.003701 2 F -0.000006 0.000021 0.000000 0.000510 -0.006095 -0.001113 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.014405 -0.000011 -0.000000 0.221606 -0.063788 -0.045897 5 N 0.263482 -0.075838 0.000000 -0.039499 0.003814 0.240184 6 N 0.000002 0.000000 -0.000000 -0.003857 -0.063435 -0.003129 7 N 6.829750 -0.064409 -0.000000 0.000701 0.000087 -0.058055 8 N -0.064409 6.755150 0.000000 -0.000146 0.000000 0.005879 9 N -0.000000 0.000000 6.716246 -0.000000 0.000000 0.000000 10 C 0.000701 -0.000146 -0.000000 4.969259 0.350567 0.335024 11 C 0.000087 0.000000 0.000000 0.350567 5.107225 -0.052291 12 C -0.058055 0.005879 0.000000 0.335024 -0.052291 5.024020 13 C -0.001891 -0.000772 0.000000 0.279046 -0.064596 -0.069960 14 C -0.000002 -0.000000 -0.000000 -0.043918 0.364336 0.005655 15 C -0.000020 -0.000000 0.000000 -0.041098 0.324186 -0.008605 16 C 0.000068 -0.000264 0.000000 -0.048371 0.000471 -0.005772 17 C 0.000929 -0.000143 -0.000000 -0.042030 -0.004246 0.004285 18 C 0.000000 -0.000000 -0.000000 0.000336 0.004608 -0.000151 19 C -0.000003 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C 0.041585 16 C 0.321458 17 C -0.131061 18 C 0.246876 19 C -0.200015 20 C -0.157186 21 C 0.291094 22 C -0.358299 23 C 0.349864 24 C 0.061594 25 C 0.225929 26 C -0.133038 27 C -0.125875 28 C -0.093103 29 C -0.085719 30 C 0.042376 31 C 0.257678 32 H 0.142555 33 H 0.178132 34 H 0.163649 35 H 0.141601 36 H 0.125295 37 H 0.128799 38 H 0.338426 39 H 0.140290 40 H 0.156016 41 H 0.142605 42 H 0.176802 43 H 0.181866 44 H 0.153467 45 H 0.135401 46 H 0.141662 47 H 0.148269 48 H 0.147050 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294827 2 F -0.304486 3 F -0.303364 4 O -0.235594 5 N -0.287066 6 N -0.462557 7 N -0.320861 8 N -0.511037 9 N -0.521496 10 C 0.206095 11 C 0.022286 12 C 0.266331 13 C 0.011127 14 C 0.068208 15 C 0.041585 16 C 0.321458 17 C 0.009229 18 C 0.246876 19 C -0.043999 20 C -0.014580 21 C 0.467897 22 C -0.176433 23 C 0.349864 24 C 0.061594 25 C 0.379396 26 C 0.002363 27 C 0.015786 28 C 0.055166 29 C 0.061331 30 C 0.042376 31 C 0.257678 Electronic spatial extent (au): = 17288.1933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0531 Y= -3.1369 Z= 5.3879 Tot= 8.0252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.3837 YY= -188.3563 ZZ= -164.6862 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2416 YY= 13.7857 ZZ= 37.4558 XY= -1.7809 XZ= 27.5883 YZ= -5.6146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -611.5332 YYY= 18.2026 ZZZ= -35.5120 XYY= 10.6285 XXY= -124.4414 XXZ= 231.9740 XZZ= -28.0491 YZZ= 13.4616 YYZ= -36.5724 XYZ= 28.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25809.5555 YYYY= -2622.6167 ZZZZ= -1984.4935 XXXY= -289.5443 XXXZ= 1817.6227 YYYX= 481.7743 YYYZ= 4.6313 ZZZX= 101.3023 ZZZY= 96.3234 XXYY= -3791.1971 XXZZ= -3433.7133 YYZZ= -785.0474 XXYZ= 43.7623 YYXZ= 73.8020 ZZXY= 19.6593 N-N= 3.115334033117D+03 E-N=-1.043429283138D+04 KE= 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drupole=-38.0968625,10.2493671,27.8474953,-1.3240281,20.5112191,-4.174 2861\PG=C01 [X(C22H17F2N5O1S1)]\\@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 37 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 35.5 seconds. File lengths (MBytes): RWF= 292 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 1 07:12:46 2023.