Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74184.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= 74186. 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 28-Feb-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------ # B3LYP/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=-5/1,2,3,8; 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; ---------------------------------------- Isavuconazole_GALJUC_2113413_opt_dmso_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97696 7.98277 6.71016 F -1.98958 10.82478 2.7854 F 2.38887 9.33557 -0.08301 O 1.10476 8.42699 4.4713 N 1.12074 11.24808 5.0749 N 2.16631 10.97398 5.90339 N 2.65937 12.73376 4.55638 N -0.49057 7.36951 6.50559 N 3.75665 4.16082 12.00741 C 3.05674 11.88984 5.55111 C 1.43753 12.29647 4.28438 C -0.0949 10.4499 5.11004 C -0.04147 9.19982 4.17358 C -1.34639 8.33997 4.38091 C -1.37199 7.10731 3.4531 C -1.47123 7.89089 5.81813 C -2.19023 7.27135 8.07251 C -0.87023 7.01737 7.79167 C 2.97353 4.64615 11.2955 C 0.11774 6.41425 8.70374 C -0.12832 6.32049 10.08576 C 0.80071 5.74004 10.9377 C 2.01016 5.24276 10.4202 C 2.2711 5.33685 9.0426 C 1.33229 5.91672 8.1991 C 0.08107 9.64647 2.71333 C 1.19455 9.28177 1.94782 C 1.29903 9.70506 0.62894 C 0.33131 10.48981 0.01554 C -0.78409 10.86123 0.76555 C -0.88596 10.43802 2.08361 H 4.02288 11.95526 6.03297 H 0.75908 12.704 3.54876 H 0.92797 7.98205 5.32479 H -2.20434 8.97389 4.14544 H -2.74078 7.06723 8.9787 H -1.04612 6.71776 10.50494 H 0.60048 5.67616 12.00139 H 3.20278 4.95377 8.64116 H 1.5323 5.98071 7.13635 H 1.971 8.66971 2.38665 H 0.4487 10.7995 -1.01638 H -1.57308 11.47227 0.34232 H -0.93522 11.08992 4.83964 H -0.22263 10.12629 6.14315 H -0.4932 6.48226 3.62612 H -2.26754 6.51022 3.64309 H -1.38218 7.41321 2.40455 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982765 6.710164 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083010 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166315 10.973977 5.903391 7 7 0 2.659369 12.733763 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160817 12.007411 10 6 0 3.056736 11.889842 5.551107 11 6 0 1.437526 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017371 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336849 9.042604 25 6 0 1.332294 5.916723 8.199102 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299027 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015537 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083606 32 1 0 4.022876 11.955261 6.032973 33 1 0 0.759078 12.704004 3.548764 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067233 8.978702 37 1 0 -1.046123 6.717765 10.504936 38 1 0 0.600480 5.676163 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532303 5.980706 7.136349 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448698 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222627 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645335 2.884986 0.000000 6 N 6.004288 5.197655 6.210547 3.108849 1.361894 7 N 7.679775 5.328540 5.757148 4.579561 2.200795 8 N 2.569052 5.293929 7.454274 2.793146 4.436944 9 N 9.381341 12.746493 13.222224 9.056801 10.258510 10 C 7.281078 5.852251 6.222026 4.119170 2.094447 11 C 6.631753 4.019689 5.361536 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022184 5.905073 2.454356 3.876263 15 C 3.735077 3.827117 5.622571 2.985393 5.098028 16 C 1.752535 4.251336 7.197982 2.955854 4.305972 17 C 1.726562 6.373427 9.578183 5.016087 5.980178 18 C 2.557328 6.388427 8.832118 4.112472 5.407743 19 C 8.219888 11.628833 12.320839 8.022264 9.258195 20 C 4.001464 7.675956 9.534102 4.789451 6.127024 21 C 4.719380 8.777709 10.900955 6.122086 7.137928 22 C 6.096935 10.005012 11.700688 7.009023 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088711 24 C 6.323226 9.350046 9.963960 5.639688 7.211701 25 C 5.005507 8.026958 9.022099 4.499965 6.182940 26 C 5.300394 2.383529 3.638968 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665832 3.694647 28 C 7.630965 4.088894 1.353198 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176416 30 C 6.959355 2.352513 3.621515 4.819325 4.727419 31 C 5.639645 1.363844 4.078498 3.702479 3.692000 32 H 8.076940 6.926355 6.851130 4.837659 3.136941 33 H 6.800184 3.416044 5.214627 4.389016 2.140001 34 H 4.143396 4.800176 5.762854 0.978599 3.281238 35 H 2.856058 2.306863 6.253654 3.369783 4.134242 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794824 11.434889 6.629667 7.396240 38 H 6.790844 10.869738 12.752349 8.032659 8.904676 39 H 7.147915 9.783624 9.796621 5.818300 7.528042 40 H 4.952100 7.402667 8.006746 3.642740 5.671346 41 H 6.606586 4.526541 2.591754 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787326 5.450163 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535890 3.858046 6.797809 2.728491 2.050421 46 H 4.234609 4.669419 5.495940 2.655141 5.236105 47 H 3.475430 4.407757 6.599137 3.966404 5.998154 48 H 4.626662 3.486087 4.909612 3.388819 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518952 0.000000 9 N 9.284793 11.411282 7.655370 0.000000 10 C 1.325052 1.363670 5.824758 10.095126 0.000000 11 C 2.213894 1.325936 5.738140 11.454800 2.095660 12 C 2.452989 3.620578 3.404830 10.097558 3.492962 13 C 3.318763 4.464279 2.998334 10.059138 4.328124 14 C 4.647042 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008997 3.187997 10.400047 6.847471 16 C 4.769108 6.489010 1.306182 8.919154 6.046929 17 C 6.115060 8.106768 2.313807 7.779737 7.430917 18 C 5.333002 7.456696 1.386412 6.880438 6.646964 19 C 8.352715 10.532047 6.508454 1.164322 9.245327 20 C 5.729725 7.974759 2.472738 5.406837 6.968424 21 C 6.664270 8.914896 3.748240 4.842509 7.856547 22 C 7.389400 9.648216 4.895528 3.517928 8.480867 23 C 7.298826 9.535256 5.108913 2.596158 8.305850 24 C 6.453127 8.659754 4.265558 3.518523 7.466559 25 C 5.616200 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684044 27 C 4.410719 4.567991 5.222027 11.575139 4.822186 28 C 5.493833 5.142796 6.572096 12.893725 5.664854 29 C 6.186153 5.574441 7.247931 13.985498 6.326972 30 C 5.925791 5.452903 6.725046 13.852554 6.221860 31 C 4.918780 4.894320 5.396853 12.626919 5.447587 32 H 2.103932 2.155356 6.451640 9.824365 1.081620 33 H 3.243082 2.151109 6.225851 12.390327 3.154595 34 H 3.289361 5.115364 1.944676 8.201265 4.455747 35 H 5.117941 6.161261 3.328860 10.977687 6.177180 36 H 6.985684 8.990448 3.357246 7.735434 8.283548 37 H 7.043388 9.236248 4.090012 5.644647 8.253742 38 H 8.228262 10.463127 5.853350 3.501103 9.287044 39 H 6.694217 8.803923 4.902789 3.502456 7.594660 40 H 5.182173 7.316442 2.533510 5.655702 6.305139 41 H 4.208957 4.658127 4.971472 10.773939 4.643482 42 H 7.131889 6.299524 8.320276 14.987785 7.150004 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100550 11.018305 4.133010 45 H 2.546195 4.197939 2.793376 9.263424 3.770261 46 H 5.695131 7.062958 3.013067 9.679687 6.749043 47 H 6.685296 7.990059 3.477054 10.572249 7.805691 48 H 6.124770 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537693 0.000000 13 C 3.433501 1.562851 0.000000 14 C 4.838736 2.559226 1.576431 0.000000 15 C 5.959179 3.943261 2.582245 1.543028 0.000000 16 C 5.497488 2.990682 2.542061 1.510922 2.493438 17 C 7.263768 4.823872 4.851578 3.934709 4.694181 18 C 6.745050 4.424306 4.305869 3.689076 4.368408 19 C 10.490117 9.019902 8.974852 8.950844 9.297530 20 C 7.474834 5.407988 5.320445 4.953680 5.501708 21 C 8.474683 6.466134 6.576625 6.173116 6.793964 22 C 9.362639 7.546288 7.644129 7.373005 7.912599 23 C 9.366490 7.729387 7.673846 7.571809 7.965930 24 C 8.471829 6.870680 6.631587 6.620903 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533909 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751642 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369476 5.147125 5.114625 30 C 4.402006 4.418005 3.863469 4.443386 4.654080 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139752 4.480401 5.250589 6.680464 7.698243 33 H 1.080511 2.871909 3.648362 4.916320 5.989457 34 H 4.467249 2.680044 1.935991 2.488315 3.091633 35 H 4.931735 2.749322 2.174819 1.092419 2.157841 36 H 8.175565 5.780108 5.909607 4.970306 5.692755 37 H 8.716984 6.628614 6.874304 6.342355 7.070100 38 H 10.202031 8.412064 8.608309 8.304096 8.888876 39 H 8.718540 7.317848 6.965157 7.093027 7.244459 40 H 6.930485 5.169853 4.649462 4.630924 4.823947 41 H 4.127884 3.854077 2.743025 3.884694 3.841093 42 H 5.596135 6.160415 5.452967 6.196954 6.076463 43 H 5.028215 5.095241 4.710458 5.115944 5.363796 44 H 2.719192 1.090360 2.194287 2.818103 4.239629 45 H 3.304670 1.090116 2.184117 2.749410 4.203762 46 H 6.161663 4.254742 2.808725 2.179160 1.092200 47 H 6.900689 4.732166 3.531401 2.177362 1.092990 48 H 5.943971 4.265943 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764390 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242515 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999816 4.415877 3.784327 2.458809 2.431376 23 C 6.349154 5.222088 4.284290 1.431836 2.810680 24 C 5.561054 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776140 2.495705 3.727693 1.406176 26 C 3.889926 6.286558 5.797127 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155750 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975642 9.598991 30 C 5.901155 8.261719 8.009303 12.791667 9.143507 31 C 4.558192 6.898974 6.654552 11.545583 7.811807 32 H 6.837427 8.043715 7.170651 9.067439 7.286009 33 H 5.769778 7.660048 7.279742 11.394943 8.157580 34 H 2.451092 4.216425 3.201505 7.138768 3.812060 35 H 2.123261 4.280264 4.347730 9.831733 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850057 2.744478 2.735423 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681519 3.413554 39 H 6.200202 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599644 2.155378 41 H 4.922459 7.183331 6.325903 9.826586 6.958974 42 H 7.671808 10.100472 9.676036 13.993600 10.668673 43 H 6.543792 8.819546 8.708210 13.683562 9.917451 44 H 3.387997 5.158285 5.030340 9.923638 6.156450 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114691 47 H 2.696516 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279972 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133366 9.083505 7.964221 6.750580 27 C 8.760430 9.670408 9.421257 8.188850 7.100774 28 C 10.145150 11.056229 10.783632 9.529739 8.465221 29 C 10.908889 11.919490 11.773156 10.573727 9.427928 30 C 10.388196 11.498292 11.514660 10.409733 9.175233 31 C 9.031200 10.164195 10.240958 9.187854 7.922255 32 H 8.087530 8.547963 8.267799 7.478636 6.956672 33 H 9.179817 10.153565 10.220181 9.313616 8.247509 34 H 5.152029 6.045461 5.885420 4.756391 3.562409 35 H 6.829185 8.100793 8.429473 7.565697 6.187585 36 H 2.933968 4.259256 5.289434 5.302567 4.303648 37 H 1.084392 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162223 3.414750 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114440 8.734047 7.449817 6.463088 42 H 11.985487 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278252 12.377815 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571877 45 H 5.480616 6.578303 6.864939 6.128963 4.936106 46 H 6.471958 7.462188 7.345935 6.188019 4.956251 47 H 6.791190 7.951015 8.113846 7.150579 5.836806 48 H 7.859208 8.965438 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414854 1.389081 0.000000 29 C 2.837588 2.436857 1.388731 0.000000 30 C 2.453155 2.794185 2.386374 1.394488 0.000000 31 C 1.399378 2.384089 2.725340 2.400280 1.388073 32 H 5.646978 5.642295 6.456498 7.210045 7.214539 33 H 3.241317 3.803204 4.220262 4.191579 3.677426 34 H 3.210491 3.628250 5.015716 5.901946 5.657511 35 H 2.779645 4.059154 5.017367 5.077759 4.123445 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209717 10.581067 11.231791 10.587377 38 H 10.114412 10.697083 12.085226 12.919148 12.451750 39 H 8.179592 8.219813 9.507612 10.643986 10.621601 40 H 5.925120 6.158887 7.501440 8.513540 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875727 42 H 3.921136 3.412664 2.151261 1.083759 2.167684 43 H 3.419278 3.877593 3.384408 2.167655 1.083978 44 H 2.763621 4.020937 4.963842 5.023565 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456551 46 H 3.342939 3.674562 4.752010 5.456793 5.238593 47 H 4.026977 4.747783 5.657960 5.979157 5.423296 48 H 2.687740 3.215531 3.948957 4.255459 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169447 0.000000 34 H 4.452797 5.085898 5.047733 0.000000 35 H 2.851836 7.157480 4.801207 3.490839 0.000000 36 H 7.895881 8.849700 8.573589 5.258112 5.223363 37 H 9.207865 8.551290 9.353189 5.685898 6.846512 38 H 11.101682 9.314607 10.993755 7.071172 8.969837 39 H 9.476095 7.516388 9.590115 5.034241 8.099986 40 H 7.158625 6.566255 7.659724 2.766291 5.645102 41 H 3.373578 5.319847 4.369765 3.192717 4.540854 42 H 3.394389 7.987732 4.956207 6.955433 6.084063 43 H 2.138666 7.995725 4.151802 6.577378 4.593925 44 H 2.832512 5.172579 2.672504 3.655912 2.563229 45 H 4.125178 4.624023 3.786715 2.567360 3.040727 46 H 4.264002 7.492772 6.346992 2.674803 3.066912 47 H 4.446169 8.656176 6.894368 3.899448 2.515164 48 H 3.082007 7.937907 5.821234 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456750 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878049 10.162824 7.378645 5.475661 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232179 13.200504 11.583200 9.271439 44 H 6.047635 7.157067 9.108119 8.320272 6.121079 45 H 4.872295 5.596547 7.402710 6.687928 4.609995 46 H 5.834722 6.905021 8.484759 6.414604 4.083616 47 H 5.385442 6.972796 8.875947 7.571502 5.188647 48 H 6.721975 8.137125 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558398 0.000000 45 H 4.587479 7.222376 6.106151 1.770739 0.000000 46 H 3.520440 6.409252 6.070399 4.785246 4.437071 47 H 4.920089 6.891046 5.999944 4.917366 4.848497 48 H 3.580914 5.149937 4.556891 4.432569 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145537661 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. ------------------------------------------------------------------------------ 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= 3.84D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2224 1166. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -1795.44423239 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0078 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 0.13229052D+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= 1.35D+03 8.22D+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= 4.03D+00 5.35D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.04D-02 1.89D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.17D-05 1.06D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 8.79D-08 6.47D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.50D-10 3.17D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.97D-12 3.12D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 = 241.6200 Anisotropy = 154.2726 XX= 151.1247 YX= 92.5010 ZX= -140.5710 XY= 41.4919 YY= 297.8414 ZY= 47.5341 XZ= -89.0287 YZ= 38.2287 ZZ= 275.8939 Eigenvalues: 56.6463 323.7453 344.4684 2 F Isotropic = 310.1414 Anisotropy = 122.2545 XX= 315.7737 YX= 47.9521 ZX= -3.9120 XY= 36.3100 YY= 350.7664 ZY= 50.8416 XZ= 3.8994 YZ= 43.6870 ZZ= 263.8840 Eigenvalues: 238.7661 300.0136 391.6444 3 F Isotropic = 305.7866 Anisotropy = 102.5148 XX= 318.8751 YX= 37.7692 ZX= -16.4132 XY= 37.8107 YY= 333.8237 ZY= 50.2397 XZ= -15.4761 YZ= 49.4536 ZZ= 264.6611 Eigenvalues: 227.0252 316.2049 374.1299 4 O Isotropic = 289.1464 Anisotropy = 85.6267 XX= 256.1489 YX= 10.6126 ZX= -15.1619 XY= -6.3048 YY= 283.6381 ZY= -29.6893 XZ= 1.1524 YZ= -37.1431 ZZ= 327.6523 Eigenvalues: 255.3782 265.8302 346.2309 5 N Isotropic = 40.6340 Anisotropy = 139.3277 XX= -29.0287 YX= -68.8132 ZX= -26.4631 XY= -61.9637 YY= 58.9658 ZY= 33.8763 XZ= -30.7005 YZ= 27.0922 ZZ= 91.9648 Eigenvalues: -64.6561 53.0389 133.5191 6 N Isotropic = -39.6688 Anisotropy = 294.7947 XX= -142.0184 YX= -54.5676 ZX= -114.1039 XY= -45.3289 YY= 23.3058 ZY= 96.4306 XZ= -137.9296 YZ= 89.6990 ZZ= -0.2938 Eigenvalues: -215.8051 -60.0623 156.8610 7 N Isotropic = 7.5746 Anisotropy = 332.3052 XX= -69.8645 YX= -43.6103 ZX= -124.1799 XY= -59.4571 YY= 48.6826 ZY= 130.8507 XZ= -107.7128 YZ= 139.3894 ZZ= 43.9057 Eigenvalues: -148.4828 -57.9048 229.1114 8 N Isotropic = -36.4273 Anisotropy = 369.3392 XX= -45.1235 YX= 75.6553 ZX= -18.2897 XY= 83.4213 YY= 123.2734 ZY= 180.2342 XZ= 11.3740 YZ= 135.0349 ZZ= -187.4318 Eigenvalues: -259.0774 -60.0033 209.7988 9 N Isotropic = -0.2536 Anisotropy = 365.7055 XX= 46.1511 YX= -109.4198 ZX= 143.0430 XY= -108.0550 YY= -69.6993 ZY= -93.3359 XZ= 143.2531 YZ= -93.2302 ZZ= 22.7875 Eigenvalues: -135.9482 -108.3625 243.5501 10 C Isotropic = 46.8609 Anisotropy = 106.8985 XX= 2.3933 YX= -9.2534 ZX= -54.7768 XY= -13.0763 YY= 79.6458 ZY= 28.7931 XZ= -52.5461 YZ= 32.9085 ZZ= 58.5436 Eigenvalues: -30.5000 52.9561 118.1266 11 C Isotropic = 53.2326 Anisotropy = 107.3051 XX= 47.0203 YX= 5.2892 ZX= -43.7313 XY= -6.5742 YY= 60.6438 ZY= 56.9087 XZ= -40.3134 YZ= 55.6662 ZZ= 52.0338 Eigenvalues: -16.3576 51.2861 124.7694 12 C Isotropic = 134.8539 Anisotropy = 34.4944 XX= 140.1686 YX= 15.8195 ZX= -6.5526 XY= 17.6312 YY= 140.9594 ZY= 7.3166 XZ= -0.5685 YZ= 11.4281 ZZ= 123.4336 Eigenvalues: 114.3220 132.3895 157.8502 13 C Isotropic = 109.7835 Anisotropy = 21.2801 XX= 116.6013 YX= -5.6564 ZX= 9.9446 XY= -2.1671 YY= 113.2188 ZY= -3.7225 XZ= 11.5466 YZ= -2.3141 ZZ= 99.5304 Eigenvalues: 94.2856 111.0947 123.9702 14 C Isotropic = 146.2715 Anisotropy = 21.2668 XX= 140.2149 YX= 12.2814 ZX= -0.6302 XY= 11.9991 YY= 147.8666 ZY= -5.2020 XZ= -10.7661 YZ= -1.0727 ZZ= 150.7330 Eigenvalues: 130.9058 147.4593 160.4493 15 C Isotropic = 171.8299 Anisotropy = 26.6521 XX= 160.1239 YX= -0.8206 ZX= -1.4294 XY= 4.2219 YY= 173.9835 ZY= 14.3919 XZ= -2.0952 YZ= 8.2474 ZZ= 181.3823 Eigenvalues: 159.2294 166.6623 189.5980 16 C Isotropic = 15.0487 Anisotropy = 127.2279 XX= -7.5454 YX= 33.7056 ZX= -5.5376 XY= 13.1517 YY= 77.1970 ZY= 47.2517 XZ= 26.3093 YZ= 41.3061 ZZ= -24.5055 Eigenvalues: -41.1613 -13.5599 99.8673 17 C Isotropic = 71.5945 Anisotropy = 115.4605 XX= 59.4923 YX= 8.9455 ZX= 34.3088 XY= 10.7134 YY= 134.8209 ZY= 28.8215 XZ= 24.0433 YZ= 42.2262 ZZ= 20.4705 Eigenvalues: -0.7294 66.9448 148.5682 18 C Isotropic = 44.6281 Anisotropy = 85.4073 XX= 50.3084 YX= 6.5446 ZX= 17.4245 XY= 11.8710 YY= 82.8792 ZY= 42.0301 XZ= -8.5496 YZ= 39.1180 ZZ= 0.6967 Eigenvalues: -15.9650 48.2829 101.5663 19 C Isotropic = 78.9895 Anisotropy = 311.0577 XX= 117.2701 YX= -90.5913 ZX= 124.0071 XY= -90.3649 YY= 23.8965 ZY= -79.6532 XZ= 124.1360 YZ= -79.4777 ZZ= 95.8019 Eigenvalues: -31.7718 -17.6210 286.3613 20 C Isotropic = 57.8246 Anisotropy = 172.2216 XX= 30.8086 YX= 69.1399 ZX= -19.4077 XY= 76.7671 YY= 132.3713 ZY= 27.3787 XZ= -14.1346 YZ= 31.8174 ZZ= 10.2940 Eigenvalues: -29.0085 29.8433 172.6390 21 C Isotropic = 70.3665 Anisotropy = 161.4124 XX= 26.6702 YX= 71.1968 ZX= 28.6234 XY= 67.5954 YY= 145.2160 ZY= -9.5503 XZ= 34.6873 YZ= 2.6855 ZZ= 39.2133 Eigenvalues: -20.6690 53.7937 177.9747 22 C Isotropic = 62.3061 Anisotropy = 172.2315 XX= 66.0793 YX= 51.1450 ZX= 15.6650 XY= 49.6576 YY= 149.8241 ZY= 22.6579 XZ= 28.7012 YZ= 16.9684 ZZ= -28.9851 Eigenvalues: -34.3589 44.1500 177.1270 23 C Isotropic = 84.3168 Anisotropy = 129.2608 XX= 60.5442 YX= 57.0169 ZX= -30.0053 XY= 57.5104 YY= 137.6341 ZY= 35.1309 XZ= -31.1981 YZ= 32.8021 ZZ= 54.7722 Eigenvalues: -2.8183 85.2781 170.4907 24 C Isotropic = 61.8660 Anisotropy = 172.7987 XX= 9.5812 YX= 74.1277 ZX= 39.3400 XY= 76.3465 YY= 140.2824 ZY= 1.5937 XZ= 26.3552 YZ= 9.0252 ZZ= 35.7345 Eigenvalues: -35.7021 44.2350 177.0652 25 C Isotropic = 69.0255 Anisotropy = 164.9969 XX= 67.9338 YX= 49.5358 ZX= 22.4653 XY= 53.8577 YY= 151.6220 ZY= 12.0393 XZ= 25.3528 YZ= 15.6334 ZZ= -12.4793 Eigenvalues: -19.0520 47.1051 179.0234 26 C Isotropic = 63.5750 Anisotropy = 145.0153 XX= 55.5160 YX= 49.2893 ZX= 27.1671 XY= 52.9293 YY= 117.5886 ZY= 35.5956 XZ= 15.7748 YZ= 42.4408 ZZ= 17.6204 Eigenvalues: 3.7086 26.7645 160.2518 27 C Isotropic = 78.0962 Anisotropy = 147.7236 XX= 50.5070 YX= 72.8100 ZX= -1.7406 XY= 71.2824 YY= 120.0342 ZY= 42.1674 XZ= 7.4505 YZ= 37.8389 ZZ= 63.7473 Eigenvalues: -0.9428 58.6528 176.5786 28 C Isotropic = 36.7970 Anisotropy = 90.0378 XX= 4.3476 YX= 37.5919 ZX= 42.2088 XY= 36.2672 YY= 75.8163 ZY= 0.2808 XZ= 47.3106 YZ= -2.4930 ZZ= 30.2271 Eigenvalues: -37.6621 51.2309 96.8222 29 C Isotropic = 79.0143 Anisotropy = 140.8182 XX= 83.3265 YX= 41.9102 ZX= 26.5579 XY= 44.3958 YY= 132.3004 ZY= 40.8303 XZ= 21.5874 YZ= 43.1438 ZZ= 21.4160 Eigenvalues: 5.9511 58.1987 172.8931 30 C Isotropic = 78.0940 Anisotropy = 139.5607 XX= 54.3011 YX= 67.7451 ZX= -0.6505 XY= 67.8036 YY= 117.2928 ZY= 40.0010 XZ= 2.6391 YZ= 38.2227 ZZ= 62.6880 Eigenvalues: 3.2597 59.8877 171.1345 31 C Isotropic = 40.6368 Anisotropy = 79.5449 XX= 6.7656 YX= 37.3800 ZX= 34.8386 XY= 35.6234 YY= 74.4541 ZY= -3.4482 XZ= 41.6841 YZ= -5.0126 ZZ= 40.6907 Eigenvalues: -28.8957 57.1394 93.6667 32 H Isotropic = 24.0179 Anisotropy = 4.1822 XX= 24.7725 YX= 2.0740 ZX= 1.0426 XY= 2.5093 YY= 24.2138 ZY= -1.4470 XZ= 1.2171 YZ= -1.4424 ZZ= 23.0672 Eigenvalues: 20.7420 24.5056 26.8060 33 H Isotropic = 24.3389 Anisotropy = 7.6258 XX= 21.9868 YX= 2.7888 ZX= 2.0153 XY= 2.9689 YY= 28.3081 ZY= -0.0084 XZ= 0.0851 YZ= -0.8332 ZZ= 22.7217 Eigenvalues: 20.3358 23.2581 29.4227 34 H Isotropic = 25.7494 Anisotropy = 25.8942 XX= 22.8849 YX= -1.5467 ZX= -3.2856 XY= -0.2039 YY= 20.5687 ZY= -15.5908 XZ= -1.5234 YZ= -12.9090 ZZ= 33.7945 Eigenvalues: 11.1190 23.1170 43.0122 35 H Isotropic = 27.5945 Anisotropy = 5.4825 XX= 29.4646 YX= -2.2465 ZX= -1.7825 XY= -1.9997 YY= 26.7085 ZY= -4.7171 XZ= -0.2349 YZ= -3.4103 ZZ= 26.6103 Eigenvalues: 21.9401 29.5938 31.2495 36 H Isotropic = 23.8552 Anisotropy = 6.0910 XX= 25.3541 YX= -1.8035 ZX= 0.1749 XY= -0.4703 YY= 20.0475 ZY= -2.8747 XZ= 1.6589 YZ= -2.7874 ZZ= 26.1639 Eigenvalues: 18.8552 24.7945 27.9159 37 H Isotropic = 23.6395 Anisotropy = 9.0619 XX= 23.5791 YX= -2.2927 ZX= 2.4574 XY= -2.2718 YY= 19.2433 ZY= -1.2624 XZ= 1.6915 YZ= -2.9922 ZZ= 28.0961 Eigenvalues: 18.1169 23.1209 29.6808 38 H Isotropic = 23.8043 Anisotropy = 6.0607 XX= 26.3491 YX= -2.9265 ZX= -0.2569 XY= -3.0739 YY= 21.5141 ZY= -0.8264 XZ= 0.4573 YZ= -1.0863 ZZ= 23.5496 Eigenvalues: 19.8933 23.6748 27.8447 39 H Isotropic = 23.7486 Anisotropy = 7.0637 XX= 22.7587 YX= -1.7524 ZX= 1.3778 XY= -1.5500 YY= 21.0619 ZY= -2.3830 XZ= 0.6844 YZ= -1.8578 ZZ= 27.4251 Eigenvalues: 19.8093 22.9787 28.4577 40 H Isotropic = 23.2853 Anisotropy = 9.8452 XX= 25.0228 YX= -4.3164 ZX= 1.5423 XY= -5.3435 YY= 21.0551 ZY= -3.7793 XZ= 1.2270 YZ= -2.9285 ZZ= 23.7778 Eigenvalues: 17.1221 22.8850 29.8487 41 H Isotropic = 24.3774 Anisotropy = 11.2928 XX= 23.0917 YX= -1.3787 ZX= -4.7075 XY= -0.5256 YY= 20.3953 ZY= -1.0217 XZ= -4.2070 YZ= -0.4957 ZZ= 29.6453 Eigenvalues: 19.4006 21.8257 31.9060 42 H Isotropic = 24.4908 Anisotropy = 3.3951 XX= 25.2954 YX= -2.5350 ZX= -0.5453 XY= -2.3149 YY= 22.4956 ZY= -1.3202 XZ= -0.5188 YZ= -1.3435 ZZ= 25.6815 Eigenvalues: 20.6912 26.0271 26.7543 43 H Isotropic = 24.3710 Anisotropy = 5.5566 XX= 23.8314 YX= -1.4435 ZX= -1.2005 XY= -1.3100 YY= 21.9284 ZY= -1.9524 XZ= -0.8487 YZ= -2.0027 ZZ= 27.3532 Eigenvalues: 20.4842 24.5535 28.0754 44 H Isotropic = 26.9241 Anisotropy = 4.6491 XX= 28.1523 YX= -1.0867 ZX= 2.0417 XY= -2.2901 YY= 28.0734 ZY= -0.4785 XZ= -0.0863 YZ= -0.6683 ZZ= 24.5466 Eigenvalues: 24.2920 26.4568 30.0235 45 H Isotropic = 27.7215 Anisotropy = 8.0358 XX= 26.3478 YX= 4.9344 ZX= -2.5966 XY= 3.7836 YY= 28.2248 ZY= -2.5594 XZ= -0.7388 YZ= -1.0333 ZZ= 28.5919 Eigenvalues: 22.8218 27.2640 33.0787 46 H Isotropic = 30.0547 Anisotropy = 6.5232 XX= 29.8546 YX= -1.8077 ZX= 0.6153 XY= -3.2098 YY= 32.8388 ZY= 1.3120 XZ= 0.1593 YZ= 1.3509 ZZ= 27.4708 Eigenvalues: 26.7549 29.0058 34.4035 47 H Isotropic = 30.6526 Anisotropy = 9.2683 XX= 31.5593 YX= 4.5099 ZX= -0.0960 XY= 5.9287 YY= 31.3026 ZY= 2.0831 XZ= 0.0717 YZ= 1.2873 ZZ= 29.0959 Eigenvalues: 25.7517 29.3746 36.8315 48 H Isotropic = 30.8030 Anisotropy = 7.1962 XX= 26.7337 YX= 3.2152 ZX= 0.1388 XY= 3.2552 YY= 30.1482 ZY= -0.5826 XZ= 1.4715 YZ= -0.0573 ZZ= 35.5272 Eigenvalues: 24.7153 32.0933 35.6005 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 -- -88.93154 -24.72265 -24.71095 -19.15154 -14.42703 Alpha occ. eigenvalues -- -14.36146 -14.35850 -14.34516 -14.33052 -10.28362 Alpha occ. eigenvalues -- -10.27977 -10.27674 -10.27370 -10.25657 -10.24587 Alpha occ. eigenvalues -- -10.24182 -10.24020 -10.24006 -10.23645 -10.23389 Alpha occ. eigenvalues -- -10.22726 -10.22280 -10.22074 -10.21847 -10.21803 Alpha occ. eigenvalues -- -10.21157 -10.21123 -10.20951 -10.20864 -10.20603 Alpha occ. eigenvalues -- -10.18623 -7.99270 -5.95652 -5.95286 -5.95007 Alpha occ. eigenvalues -- -1.23008 -1.22173 -1.08002 -1.03678 -0.98443 Alpha occ. eigenvalues -- -0.91622 -0.90704 -0.88112 -0.87942 -0.84685 Alpha occ. eigenvalues -- -0.82707 -0.81568 -0.80216 -0.77906 -0.76889 Alpha occ. 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3.04435 Alpha virt. eigenvalues -- 3.04628 3.05215 3.06420 3.07346 3.11273 Alpha virt. eigenvalues -- 3.13057 3.16459 3.16906 3.18477 3.20307 Alpha virt. eigenvalues -- 3.22076 3.24518 3.25175 3.28570 3.32309 Alpha virt. eigenvalues -- 3.35133 3.35277 3.37639 3.38729 3.44932 Alpha virt. eigenvalues -- 3.46079 3.46612 3.47258 3.48653 3.50288 Alpha virt. eigenvalues -- 3.51325 3.55840 3.57770 3.75392 3.77774 Alpha virt. eigenvalues -- 3.82070 3.94046 4.01149 4.03861 4.04056 Alpha virt. eigenvalues -- 4.07856 4.09485 4.10992 4.13186 4.13890 Alpha virt. eigenvalues -- 4.16717 4.19875 4.22523 4.24470 4.29259 Alpha virt. eigenvalues -- 4.31624 4.36484 4.38277 4.41198 4.42252 Alpha virt. eigenvalues -- 4.43041 4.45345 4.50654 4.61649 4.62612 Alpha virt. eigenvalues -- 4.66039 4.73549 4.83344 4.89076 5.25200 Alpha virt. eigenvalues -- 5.71642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329314 -0.000060 0.000000 -0.000419 -0.000008 -0.000002 2 F -0.000060 9.101601 0.000000 0.000017 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-0.123943 15 C -0.310593 16 C 0.090718 17 C -0.342818 18 C 0.266813 19 C 0.256139 20 C 0.101564 21 C -0.132120 22 C -0.090800 23 C 0.091975 24 C -0.086972 25 C -0.122727 26 C -0.000731 27 C -0.162969 28 C 0.353005 29 C -0.143752 30 C -0.137829 31 C 0.312541 32 H 0.129021 33 H 0.156198 34 H 0.338048 35 H 0.134817 36 H 0.173030 37 H 0.123247 38 H 0.134015 39 H 0.133245 40 H 0.128740 41 H 0.135566 42 H 0.131464 43 H 0.134119 44 H 0.150979 45 H 0.151471 46 H 0.126386 47 H 0.122553 48 H 0.125096 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294183 2 F -0.302841 3 F -0.306315 4 O -0.258907 5 N -0.258486 6 N -0.298040 7 N -0.505755 8 N -0.522659 9 N -0.532915 10 C 0.336578 11 C 0.434705 12 C 0.234529 13 C 0.266140 14 C 0.010874 15 C 0.063442 16 C 0.090718 17 C -0.169787 18 C 0.266813 19 C 0.256139 20 C 0.101564 21 C -0.008872 22 C 0.043215 23 C 0.091975 24 C 0.046273 25 C 0.006013 26 C -0.000731 27 C -0.027403 28 C 0.353005 29 C -0.012288 30 C -0.003709 31 C 0.312541 Electronic spatial extent (au): = 100147.1998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3208 Y= 0.7365 Z= -3.0456 Tot= 11.7465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6805 YY= -194.0345 ZZ= -230.2844 XY= -91.9147 XZ= -85.8847 YZ= -5.3294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3193 YY= 13.9653 ZZ= -22.2846 XY= -91.9147 XZ= -85.8847 YZ= -5.3294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.1309 YYY= -5071.2973 ZZZ= -3870.2291 XYY= -954.6551 XXY= -1662.2807 XXZ= -1204.0750 XZZ= -960.4188 YZZ= -1529.6312 YYZ= -1181.9323 XYZ= -531.5428 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.3502 YYYY= -93346.7649 ZZZZ= -58598.3111 XXXY= -2112.0215 XXXZ= -2731.1430 YYYX= -11240.9357 YYYZ= -26857.0182 ZZZX= -11982.6540 ZZZY= -23548.6242 XXYY= -15984.6915 XXZZ= -10820.9398 YYZZ= -21402.8082 XXYZ= -8357.2110 YYXZ= -4730.3808 ZZXY= -5131.0962 N-N= 3.103014553766D+03 E-N=-1.040684212613D+04 KE= 1.781547755826D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\28-Feb-2024\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\Isavuconazole_GALJUC_2113413_opt_dmso_UV\\0,1\S,0,-2.976 956,7.982765,6.710164\F,0,-1.989583,10.824778,2.785399\F,0,2.38887,9.3 35573,-0.08301\O,0,1.104762,8.426985,4.471301\N,0,1.120743,11.248077,5 .074896\N,0,2.166315,10.973977,5.903391\N,0,2.659369,12.733763,4.55637 5\N,0,-0.490573,7.369514,6.505588\N,0,3.75665,4.160817,12.007411\C,0,3 .056736,11.889842,5.551107\C,0,1.437526,12.296472,4.284379\C,0,-0.0948 99,10.449897,5.110041\C,0,-0.041469,9.199824,4.173577\C,0,-1.346385,8. 339973,4.380905\C,0,-1.371989,7.107309,3.453101\C,0,-1.471227,7.890893 ,5.818134\C,0,-2.19023,7.271355,8.072506\C,0,-0.87023,7.017371,7.79166 5\C,0,2.973525,4.646152,11.295504\C,0,0.117738,6.414246,8.703736\C,0,- 0.128317,6.320488,10.085758\C,0,0.800709,5.740038,10.937697\C,0,2.0101 64,5.242758,10.420204\C,0,2.271095,5.336849,9.042604\C,0,1.332294,5.91 6723,8.199102\C,0,0.081073,9.646474,2.713327\C,0,1.194545,9.281766,1.9 47822\C,0,1.299027,9.705057,0.628938\C,0,0.33131,10.48981,0.015537\C,0 ,-0.784092,10.861229,0.765552\C,0,-0.885962,10.438025,2.083606\H,0,4.0 22876,11.955261,6.032973\H,0,0.759078,12.704004,3.548764\H,0,0.927971, 7.982052,5.324785\H,0,-2.204338,8.973893,4.145443\H,0,-2.740781,7.0672 33,8.978702\H,0,-1.046123,6.717765,10.504936\H,0,0.60048,5.676163,12.0 01393\H,0,3.202779,4.953769,8.641159\H,0,1.532303,5.980706,7.136349\H, 0,1.971001,8.669705,2.386645\H,0,0.448698,10.799499,-1.016377\H,0,-1.5 73084,11.47227,0.342316\H,0,-0.93522,11.08992,4.839641\H,0,-0.222627,1 0.126286,6.14315\H,0,-0.493197,6.482257,3.626119\H,0,-2.267541,6.51021 8,3.643089\H,0,-1.382182,7.413206,2.404551\\Version=ES64L-G16RevA.03\H F=-1795.4442324\RMSD=3.535e-09\Dipole=-4.4539581,0.289746,-1.1982432\Q uadrupole=6.185177,10.3828635,-16.5680405,-68.3363214,-63.8532046,-3.9 622539\PG=C01 [X(C22H17F2N5O1S1)]\\@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 29 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 36.1 seconds. File lengths (MBytes): RWF= 295 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:19:59 2024.