Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8432.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= 8434. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------ # 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; --------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_NMR --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.76439 -1.77944 2.57181 F -3.57781 -1.1402 1.7427 F -7.04939 -1.12802 -1.42114 O -0.88251 0.27477 -1.27952 N -2.1226 2.0646 0.71272 N 1.55162 -1.02056 0.24018 N -1.79961 2.77109 -0.40705 N -3.44786 3.81856 0.73516 N 8.66836 0.9967 -1.65696 C -1.57377 -0.21735 -0.14596 C -0.89315 -1.57537 0.25953 C -1.44353 0.80964 1.01499 C -3.05853 -0.46685 -0.48155 C -0.81772 -2.54639 -0.93325 C 0.47993 -1.40138 0.86994 C -3.98758 -0.91135 0.46464 C -3.54768 -0.25887 -1.77734 C 2.66612 -0.99217 1.06217 C -5.32702 -1.14114 0.18369 C -4.88457 -0.47534 -2.11166 C -3.10548 2.70569 1.37405 C 2.42639 -1.37305 2.36135 C -5.75194 -0.91307 -1.11951 C 3.96122 -0.57164 0.49704 C -2.62563 3.80789 -0.34692 C 5.14052 -0.57598 1.26506 C 4.03329 -0.15223 -0.84378 C 6.35056 -0.17428 0.71757 C 5.23859 0.25144 -1.40276 C 6.40877 0.24375 -0.62437 C 7.65473 0.65881 -1.19386 H -1.5326 -2.01724 1.02799 H -0.38513 1.02394 1.17586 H -1.87489 0.42137 1.93649 H -0.16885 -2.14477 -1.71254 H -1.8108 -2.71777 -1.35544 H -0.41451 -3.50806 -0.60494 H -1.07301 1.23208 -1.34682 H -2.85095 0.07486 -2.53644 H -6.00726 -1.48392 0.95354 H -5.25044 -0.31083 -3.11851 H -3.52734 2.33652 2.29799 H 3.11592 -1.43573 3.19002 H -2.62705 4.57691 -1.10691 H 5.11964 -0.89831 2.30018 H 3.1289 -0.14655 -1.43976 H 7.25168 -0.18318 1.32067 H 5.28014 0.57327 -2.43758 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764388 -1.779439 2.571814 2 9 0 -3.577807 -1.140200 1.742697 3 9 0 -7.049390 -1.128024 -1.421137 4 8 0 -0.882506 0.274765 -1.279518 5 7 0 -2.122595 2.064599 0.712723 6 7 0 1.551615 -1.020555 0.240181 7 7 0 -1.799608 2.771091 -0.407045 8 7 0 -3.447863 3.818557 0.735156 9 7 0 8.668359 0.996697 -1.656962 10 6 0 -1.573773 -0.217353 -0.145963 11 6 0 -0.893148 -1.575372 0.259528 12 6 0 -1.443531 0.809640 1.014988 13 6 0 -3.058534 -0.466846 -0.481550 14 6 0 -0.817721 -2.546394 -0.933246 15 6 0 0.479934 -1.401384 0.869941 16 6 0 -3.987575 -0.911353 0.464644 17 6 0 -3.547675 -0.258873 -1.777340 18 6 0 2.666124 -0.992170 1.062171 19 6 0 -5.327018 -1.141142 0.183692 20 6 0 -4.884569 -0.475341 -2.111665 21 6 0 -3.105485 2.705694 1.374045 22 6 0 2.426391 -1.373051 2.361354 23 6 0 -5.751935 -0.913074 -1.119508 24 6 0 3.961224 -0.571640 0.497038 25 6 0 -2.625625 3.807886 -0.346921 26 6 0 5.140516 -0.575976 1.265060 27 6 0 4.033291 -0.152229 -0.843778 28 6 0 6.350558 -0.174282 0.717572 29 6 0 5.238589 0.251436 -1.402763 30 6 0 6.408770 0.243746 -0.624365 31 6 0 7.654734 0.658807 -1.193862 32 1 0 -1.532600 -2.017240 1.027992 33 1 0 -0.385134 1.023936 1.175860 34 1 0 -1.874894 0.421368 1.936492 35 1 0 -0.168853 -2.144765 -1.712544 36 1 0 -1.810796 -2.717768 -1.355444 37 1 0 -0.414506 -3.508058 -0.604936 38 1 0 -1.073013 1.232081 -1.346817 39 1 0 -2.850952 0.074857 -2.536437 40 1 0 -6.007258 -1.483916 0.953542 41 1 0 -5.250436 -0.310834 -3.118513 42 1 0 -3.527340 2.336515 2.297993 43 1 0 3.115915 -1.435731 3.190016 44 1 0 -2.627045 4.576910 -1.106914 45 1 0 5.119643 -0.898305 2.300179 46 1 0 3.128904 -0.146549 -1.439760 47 1 0 7.251682 -0.183181 1.320669 48 1 0 5.280144 0.573273 -2.437578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466623 0.000000 3 F 8.799041 4.697008 0.000000 4 O 4.665273 4.289587 6.326004 0.000000 5 N 5.154369 3.667319 6.246560 2.951330 0.000000 6 N 2.575295 5.346292 8.760640 3.148378 4.820922 7 N 6.012903 4.804329 6.617529 2.798916 1.362840 8 N 7.242509 5.061748 6.487624 4.816475 2.198456 9 N 9.384148 12.887691 15.862462 9.585545 11.099573 10 C 3.910680 2.904279 5.695417 1.415972 2.499170 11 C 2.852321 3.097831 6.397192 2.406612 3.868632 12 C 3.741917 2.981035 6.412090 2.421900 1.458566 13 C 5.065636 2.381244 4.152940 2.433483 2.951353 14 C 3.921318 4.093425 6.409642 2.843069 5.066870 15 C 1.766412 4.158748 7.874928 3.047276 4.337155 16 C 5.270189 1.361507 3.602475 3.753722 3.520793 17 C 6.310400 3.628816 3.625509 2.763281 3.691854 18 C 2.552531 6.282651 10.028783 4.436373 5.691905 19 C 6.573871 2.343125 2.354191 4.888708 4.563439 20 C 7.452943 4.123805 2.364165 4.155916 4.696484 21 C 6.043756 3.892286 6.169670 4.229947 1.347005 22 C 1.723862 6.040476 10.205768 5.188453 5.935377 23 C 7.539159 3.601477 1.349286 5.014769 5.039416 24 C 3.997904 7.662370 11.190290 5.228219 6.633938 25 C 7.157472 5.454971 6.714674 4.048598 2.101174 26 C 4.722968 8.749608 12.494568 6.593590 7.747935 27 C 4.999981 8.099059 11.140527 4.953509 6.725471 28 C 6.100823 10.027777 13.603026 7.517129 8.763956 29 C 6.319825 9.463583 12.365180 6.122380 7.870824 30 C 6.794695 10.356158 13.551335 7.320717 8.825389 31 C 8.222057 11.748608 14.814037 8.546303 10.060193 32 H 2.777785 2.337279 6.101140 3.316702 4.136290 33 H 3.336016 3.898455 7.469112 2.614865 2.077558 34 H 3.494710 2.318612 6.360008 3.368835 2.063777 35 H 4.400014 4.956693 6.961355 2.559480 5.236198 36 H 4.789091 3.899939 5.474894 3.134125 5.219729 37 H 3.803900 4.596151 7.095945 3.870896 5.975642 38 H 5.272662 4.631070 6.425940 0.978405 2.456911 39 H 6.527122 4.507291 4.507516 2.344054 3.878997 40 H 6.968596 2.577429 2.617594 5.860256 5.266931 41 H 8.409205 5.207389 2.604826 4.775316 5.486751 42 H 5.952729 3.521143 6.183833 4.903524 2.135492 43 H 2.455603 6.854778 11.166505 6.236177 6.769880 44 H 8.089378 6.458295 7.225105 4.645607 3.142810 45 H 4.451789 8.718654 12.727385 7.086333 7.984286 46 H 4.934571 7.489683 10.225522 4.036656 6.091026 47 H 6.796940 10.879882 14.592152 8.551941 9.659150 48 H 7.142921 9.943540 12.487793 6.277616 8.182237 6 7 8 9 10 6 N 0.000000 7 N 5.101586 0.000000 8 N 6.975442 2.262422 0.000000 9 N 7.636524 10.690608 12.668384 0.000000 10 C 3.249968 3.008316 4.536205 10.423929 0.000000 11 C 2.507003 4.489736 5.987258 10.085182 1.572224 12 C 3.594557 2.448726 3.626187 10.460623 1.555469 13 C 4.699039 3.474864 4.471759 11.876177 1.542524 14 C 3.052682 5.432922 7.086171 10.151994 2.572132 15 C 1.300049 4.923063 6.534029 8.898670 2.579090 16 C 5.544812 4.371205 4.768282 12.973609 2.584747 17 C 5.536543 3.756877 4.790411 12.280979 2.561133 18 C 1.385137 6.021918 7.786583 6.883030 4.476232 19 C 6.879922 5.300675 5.332349 14.276867 3.879292 20 C 6.874075 4.791872 5.348465 13.640217 3.859004 21 C 6.071174 2.209496 1.328106 12.277259 3.633286 22 C 2.321392 6.534295 8.006508 7.792608 4.860410 23 C 7.429815 5.449914 5.580041 14.556131 4.346131 24 C 2.464491 6.721488 8.615399 5.408929 5.583472 25 C 6.411542 1.326975 1.359073 11.712091 4.165252 26 C 3.758755 7.884422 9.661934 4.843262 6.870318 27 C 2.843883 6.539055 8.615558 4.844084 5.650695 28 C 4.896318 8.738718 10.580743 3.518779 7.971359 29 C 4.232139 7.541640 9.630654 3.518999 6.943168 30 C 5.092922 8.591401 10.572643 2.595946 8.010148 31 C 6.490362 9.719332 11.703538 1.164503 9.329046 32 H 3.335627 5.005870 6.149025 10.970522 2.149293 33 H 2.967564 2.749341 4.169465 9.486377 2.168151 34 H 4.086267 3.319493 3.931709 11.153659 2.198922 35 H 2.834959 5.341285 7.232175 9.379136 2.853576 36 H 4.090521 5.570203 7.055079 11.122089 2.787669 37 H 3.281391 6.433147 8.042163 10.193037 3.518991 38 H 3.805470 1.944136 4.082203 9.749150 1.947735 39 H 5.319035 3.592953 5.007486 11.589555 2.725975 40 H 7.606586 6.136823 5.891894 15.110986 4.740135 41 H 7.619214 5.362698 5.928904 14.056266 4.728916 42 H 6.426530 3.239004 2.155278 12.890766 4.038761 43 H 3.364659 7.402605 8.758828 7.761413 5.882718 44 H 7.113893 2.106051 2.154545 11.861983 5.001776 45 H 4.121815 8.286710 9.904557 5.642994 7.158849 46 H 2.464534 5.819738 7.981616 5.660367 4.877919 47 H 5.861690 9.676702 11.438400 3.502195 8.946554 48 H 4.859281 7.686115 9.837490 3.502663 7.269991 11 12 13 14 15 11 C 0.000000 12 C 2.561625 0.000000 13 C 2.543015 2.545050 0.000000 14 C 1.539897 3.930677 3.090274 0.000000 15 C 1.512690 2.934175 3.901365 2.499288 0.000000 16 C 3.171509 3.120393 1.398566 3.830852 4.512542 17 C 3.595624 3.655987 1.400565 3.660314 4.953288 18 C 3.694967 4.487539 5.952373 4.305169 2.232450 19 C 4.455728 4.424712 2.458301 4.853457 5.853149 20 C 4.771170 4.823679 2.447805 4.713511 6.206885 21 C 4.946121 2.546769 3.675656 6.175912 5.475166 22 C 3.934202 4.642536 6.244014 4.770261 2.452307 23 C 5.093937 5.107461 2.803662 5.200855 6.559920 24 C 4.962743 5.602462 7.088414 5.365042 3.598182 25 C 5.687594 3.498803 4.298705 6.632433 6.185608 26 C 6.197983 6.732915 8.383733 6.649488 4.749573 27 C 5.245228 5.863086 7.108036 5.410393 4.138063 28 C 7.392167 7.861576 9.489705 7.728929 5.999435 29 C 6.610494 7.127962 8.378951 6.687839 5.526463 30 C 7.576837 8.041539 9.495008 7.752578 6.331706 31 C 8.953780 9.363770 10.795767 9.062214 7.744768 32 H 1.093016 2.828313 2.647813 2.153488 2.110581 33 H 2.802525 1.091791 3.480877 4.169258 2.593088 34 H 2.786217 1.089036 2.834935 4.261528 3.163095 35 H 2.176667 4.218145 3.561041 1.090707 2.764556 36 H 2.180661 4.265728 2.717939 1.092620 3.454367 37 H 2.170638 4.724993 4.031759 1.093237 2.722749 38 H 3.239520 2.427728 2.752696 3.809605 3.776347 39 H 3.791263 3.890162 2.135203 3.684455 4.987735 40 H 5.161796 5.108011 3.433496 5.623177 6.488256 41 H 5.656516 5.730080 3.432542 5.424213 7.066414 42 H 5.137817 2.884391 3.975484 6.451801 5.662991 43 H 4.967881 5.528199 7.248652 5.805890 3.511741 44 H 6.536370 4.482800 5.100660 7.351549 7.021487 45 H 6.385635 6.902467 8.649090 6.958701 4.881144 46 H 4.594129 5.277049 6.269382 4.646683 3.731805 47 H 8.330815 8.757047 10.470387 8.705181 6.895197 48 H 7.071110 7.562003 8.627946 7.012795 6.154752 16 17 18 19 20 16 C 0.000000 17 C 2.376075 0.000000 18 C 6.680964 6.871088 0.000000 19 C 1.387748 2.791076 8.042651 0.000000 20 C 2.762621 1.394961 8.206906 2.430579 0.000000 21 C 3.832509 4.349186 6.861701 4.598945 5.043243 22 C 6.704449 7.352526 1.374925 8.056758 8.617652 23 C 2.371183 2.391544 8.696534 1.389568 1.388636 24 C 7.956121 7.852018 1.474281 9.310959 9.222942 25 C 4.978430 4.408492 7.282080 5.663210 5.153948 26 C 9.169252 9.210940 2.517339 10.538408 10.578976 27 C 8.162262 7.638976 2.491443 9.468317 9.013333 28 C 10.367461 10.208171 3.789821 11.729690 11.589793 29 C 9.484798 8.809038 3.773597 10.774422 10.173941 30 C 10.516852 10.035575 4.287108 11.844813 11.413529 31 C 11.864207 11.255068 5.718535 13.178139 12.623897 32 H 2.750863 3.875857 4.322178 3.984721 4.844646 33 H 4.150753 4.513165 3.658932 5.485816 5.770664 34 H 2.899294 4.129585 4.835636 4.175034 5.123456 35 H 4.565533 3.870042 4.130934 5.586559 5.018391 36 H 3.363662 3.039886 5.372650 4.149519 3.879231 37 H 4.544634 4.663527 4.312681 5.509719 5.607947 38 H 4.046032 2.921001 4.973094 5.105997 4.245968 39 H 3.357232 1.083064 6.672830 3.874101 2.149127 40 H 2.155451 3.874015 8.687990 1.083000 3.416599 41 H 3.846356 2.168142 8.978544 3.405853 1.083819 42 H 3.757876 4.831645 7.139075 4.450080 5.403118 43 H 7.626414 8.394227 2.219636 8.967044 9.645616 44 H 5.868719 4.968081 7.983559 6.453808 5.624160 45 H 9.290359 9.599866 2.749769 10.661670 10.942007 46 H 7.406480 6.686051 2.681212 8.667608 8.048311 47 H 11.295305 11.235190 4.663542 12.666258 12.615659 48 H 9.824338 8.891500 4.640254 11.059935 10.223855 21 22 23 24 25 21 C 0.000000 22 C 6.943529 0.000000 23 C 5.130008 8.900168 0.000000 24 C 7.838905 2.544336 9.852678 0.000000 25 C 2.099242 7.726560 5.714733 7.954816 0.000000 26 C 8.875684 3.033754 11.155505 1.407340 9.062542 27 C 8.003036 3.787533 9.818633 1.406729 7.763410 28 C 9.906663 4.420198 12.263401 2.432169 9.877382 29 C 9.130039 4.971518 11.055674 2.432768 8.695344 30 C 10.028753 5.233344 12.225635 2.812984 9.715985 31 C 11.250165 6.641052 13.498708 4.244427 10.785165 32 H 4.989972 4.226872 4.861453 5.705591 6.084175 33 H 3.204356 3.880157 6.150063 4.679475 3.884461 34 H 2.654966 4.679904 5.113836 6.092484 4.152840 35 H 6.455834 4.891572 5.748005 4.941104 6.582910 36 H 6.208081 5.794532 4.341102 6.430690 6.653212 37 H 7.054676 4.629020 5.957086 5.383671 7.647134 38 H 3.702103 5.725650 5.152249 5.656567 3.169411 39 H 4.719953 7.344055 3.376299 7.485030 4.333620 40 H 5.113701 8.551062 2.165314 10.020543 6.413253 41 H 5.820939 9.491624 2.147141 9.899238 5.615622 42 H 1.080710 7.015113 5.214208 8.232824 3.158100 43 H 7.691227 1.079839 9.873395 2.951835 8.542290 44 H 3.144123 8.542139 6.317042 8.513843 1.081198 45 H 9.027694 2.735458 11.396740 2.167940 9.441639 46 H 7.410830 4.055404 8.919609 2.150499 7.067281 47 H 10.752644 5.077622 13.250708 3.414144 10.782888 48 H 9.454865 5.912853 11.209518 3.415018 8.794018 26 27 28 29 30 26 C 0.000000 27 C 2.419237 0.000000 28 C 1.387553 2.794285 0.000000 29 C 2.794908 1.388579 2.431775 0.000000 30 C 2.418747 2.418230 1.406745 1.405449 0.000000 31 C 3.727235 3.727625 2.459368 2.459136 1.431443 32 H 6.831099 6.161244 8.101669 7.543505 8.420671 33 H 5.753302 4.998478 6.856770 6.234766 7.071537 34 H 7.117689 6.554812 8.336584 7.860098 8.672291 35 H 6.286225 4.731064 7.231251 5.922683 7.081966 36 H 7.731433 6.402901 8.796273 7.649329 8.767343 37 H 6.553797 5.576875 7.656969 6.835774 7.786752 38 H 6.978461 5.314480 7.832558 6.387575 7.581281 39 H 8.873473 7.092916 9.763116 8.170500 9.456585 40 H 11.189024 10.286709 12.429257 11.620357 12.634570 41 H 11.280864 9.559663 12.219544 10.643289 11.935888 42 H 9.202243 8.557319 10.313811 9.740876 10.566274 43 H 2.922951 4.331334 4.262294 5.333469 5.311595 44 H 9.618394 8.172764 10.319880 8.981395 10.032702 45 H 1.084345 3.408996 2.131667 3.879154 3.393978 46 H 3.398094 1.083117 3.877358 2.147215 3.402164 47 H 2.148116 3.878638 1.084357 3.414457 2.162389 48 H 3.879407 2.149696 3.414615 1.084504 2.161047 31 32 33 34 35 31 C 0.000000 32 H 9.823694 0.000000 33 H 8.389778 3.253812 0.000000 34 H 10.033409 2.624756 1.777930 0.000000 35 H 8.326918 3.063757 4.293055 4.776094 0.000000 36 H 10.051051 2.499780 4.737126 4.549190 1.775339 37 H 9.100672 2.477726 4.869401 4.902242 1.773615 38 H 8.747892 4.050805 2.623052 3.475685 3.514876 39 H 10.607212 4.338211 4.556551 4.591280 3.577594 40 H 13.994736 4.506944 6.160116 4.655398 6.452264 41 H 13.083879 5.824743 6.625286 6.122375 5.582342 42 H 11.834126 4.954500 3.585457 2.555200 6.888085 43 H 6.648786 5.159573 4.729073 5.470678 5.943696 44 H 11.003366 7.017011 4.781302 5.205438 7.182646 45 H 4.589075 6.864606 5.938154 7.127226 6.754539 46 H 4.603499 5.596330 4.534310 6.062970 3.865550 47 H 2.682212 8.978477 7.732985 9.167285 8.253032 48 H 2.681944 8.070589 6.734642 8.387499 6.132289 36 37 38 39 40 36 H 0.000000 37 H 1.771284 0.000000 38 H 4.018172 4.842823 0.000000 39 H 3.205530 4.743864 2.432166 0.000000 40 H 4.946120 6.148567 6.084001 4.957015 0.000000 41 H 4.553336 6.318744 4.792740 2.499019 4.304711 42 H 6.468377 7.230198 4.530799 5.379992 4.749025 43 H 6.824757 5.582121 6.726603 8.407000 9.393424 44 H 7.344410 8.397263 3.696005 4.728864 7.239125 45 H 8.043942 6.773279 7.495873 9.373915 11.223382 46 H 5.569462 4.955041 4.423275 6.083617 9.538653 47 H 9.783364 8.575150 8.855450 10.816980 13.327647 48 H 7.891983 7.241884 6.479691 8.146957 11.963995 41 42 43 44 45 41 H 0.000000 42 H 6.270251 0.000000 43 H 10.538442 7.691449 0.000000 44 H 5.900742 4.174122 9.359330 0.000000 45 H 11.715199 9.232247 2.257335 10.079555 0.000000 46 H 8.547429 8.027577 4.805932 7.453375 4.302943 47 H 13.267463 11.112666 4.708281 11.231245 2.452842 48 H 10.589544 10.154134 6.355297 8.962333 4.963632 46 47 48 46 H 0.000000 47 H 4.961714 0.000000 48 H 2.478229 4.310871 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): 0.2690292 0.0620679 0.0589343 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 3075.1925403629 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= 3.88D-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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3315 2886. Error on total polarization charges = 0.01093 SCF Done: E(RB3LYP) = -1795.44381448 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 0.13204369D+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= 1.81D+02 3.15D+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= 6.07D-01 2.74D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.40D-03 7.83D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.97D-06 5.88D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.32D-08 3.85D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.89D-11 1.61D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.43D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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 = 233.5359 Anisotropy = 176.8505 XX= 160.6679 YX= -58.0312 ZX= 100.3076 XY= -67.0764 YY= 283.6887 ZY= 30.4802 XZ= 168.3883 YZ= 47.2397 ZZ= 256.2511 Eigenvalues: 43.3699 305.8016 351.4362 2 F Isotropic = 297.9473 Anisotropy = 126.1606 XX= 233.8088 YX= -31.3473 ZX= 1.3546 XY= -30.7347 YY= 368.8100 ZY= 27.0763 XZ= 12.3648 YZ= 25.2125 ZZ= 291.2230 Eigenvalues: 224.6068 287.1807 382.0543 3 F Isotropic = 296.8819 Anisotropy = 110.4791 XX= 303.7635 YX= -17.6548 ZX= 12.5096 XY= -18.2808 YY= 357.3371 ZY= 37.0276 XZ= 13.4343 YZ= 38.0111 ZZ= 229.5451 Eigenvalues: 215.9138 304.1971 370.5346 4 O Isotropic = 278.6579 Anisotropy = 26.5929 XX= 278.6061 YX= 13.0589 ZX= -13.6735 XY= 0.4275 YY= 293.7332 ZY= -0.7336 XZ= 2.8856 YZ= 8.2796 ZZ= 263.6343 Eigenvalues: 260.8738 278.7133 296.3865 5 N Isotropic = 39.4610 Anisotropy = 141.8047 XX= 72.4339 YX= 61.6422 ZX= 16.8280 XY= 69.5372 YY= -14.7135 ZY= 56.1039 XZ= 15.0252 YZ= 57.6936 ZZ= 60.6626 Eigenvalues: -65.4793 49.8649 133.9975 6 N Isotropic = -51.9768 Anisotropy = 406.3479 XX= -283.6735 YX= -91.3357 ZX= -73.7672 XY= -80.8241 YY= 189.3938 ZY= 50.2841 XZ= -32.5505 YZ= 59.0235 ZZ= -61.6508 Eigenvalues: -306.5961 -68.2561 218.9218 7 N Isotropic = -20.7959 Anisotropy = 286.1367 XX= 55.8687 YX= 53.7905 ZX= 103.7889 XY= 75.5286 YY= -53.1558 ZY= 120.6211 XZ= 81.6328 YZ= 119.4614 ZZ= -65.1006 Eigenvalues: -182.0413 -50.3083 169.9619 8 N Isotropic = 8.7012 Anisotropy = 339.4552 XX= 72.8216 YX= 102.5133 ZX= 115.6476 XY= 83.3114 YY= -2.3882 ZY= 123.6884 XZ= 124.9906 YZ= 112.6446 ZZ= -44.3297 Eigenvalues: -151.2064 -57.6947 235.0047 9 N Isotropic = 0.4187 Anisotropy = 364.2679 XX= 157.6773 YX= 93.2595 ZX= -119.5239 XY= 93.1966 YY= -102.9201 ZY= -47.9089 XZ= -119.5094 YZ= -48.1971 ZZ= -53.5012 Eigenvalues: -135.5883 -106.4196 243.2639 10 C Isotropic = 110.0545 Anisotropy = 23.8754 XX= 110.4861 YX= 3.5481 ZX= -8.1354 XY= 3.3709 YY= 106.3777 ZY= -12.2045 XZ= -10.4594 YZ= -6.7440 ZZ= 113.2996 Eigenvalues: 98.8902 105.3018 125.9714 11 C Isotropic = 143.7169 Anisotropy = 21.5636 XX= 148.7505 YX= -5.1110 ZX= 14.6330 XY= -6.8848 YY= 148.9762 ZY= -1.8821 XZ= 5.3967 YZ= -2.3888 ZZ= 133.4239 Eigenvalues: 128.4477 144.6103 158.0926 12 C Isotropic = 135.7157 Anisotropy = 27.5565 XX= 130.7717 YX= -8.8944 ZX= 1.9309 XY= -11.8617 YY= 149.0989 ZY= 6.4255 XZ= 10.1618 YZ= 5.0547 ZZ= 127.2764 Eigenvalues: 118.6893 134.3710 154.0867 13 C Isotropic = 68.8857 Anisotropy = 140.4578 XX= 17.7057 YX= -31.2703 ZX= -4.7065 XY= -26.6169 YY= 150.3445 ZY= 26.0160 XZ= -21.8698 YZ= 24.6960 ZZ= 38.6069 Eigenvalues: 9.1448 34.9880 162.5242 14 C Isotropic = 173.9259 Anisotropy = 22.7538 XX= 172.5544 YX= -0.9898 ZX= 3.7607 XY= 2.7861 YY= 171.3149 ZY= 12.7419 XZ= 4.5338 YZ= 13.6345 ZZ= 177.9083 Eigenvalues: 160.7168 171.9658 189.0951 15 C Isotropic = 19.3691 Anisotropy = 113.4947 XX= -19.1955 YX= -13.2134 ZX= -38.9520 XY= -27.4007 YY= 83.6686 ZY= 21.9064 XZ= -1.6929 YZ= 25.9373 ZZ= -6.3658 Eigenvalues: -34.1442 -2.7807 95.0322 16 C Isotropic = 36.3317 Anisotropy = 84.0324 XX= 47.2273 YX= -3.2982 ZX= -24.0055 XY= -5.0524 YY= 85.3550 ZY= 23.7040 XZ= -21.6281 YZ= 24.6213 ZZ= -23.5872 Eigenvalues: -34.3897 51.0316 92.3533 17 C Isotropic = 64.2897 Anisotropy = 177.6303 XX= 21.0516 YX= -40.5437 ZX= 23.6857 XY= -42.9026 YY= 161.6709 ZY= 47.8238 XZ= 28.1536 YZ= 48.7333 ZZ= 10.1467 Eigenvalues: -31.9070 42.0662 182.7099 18 C Isotropic = 44.2518 Anisotropy = 81.5026 XX= -4.4964 YX= -20.6256 ZX= -8.2703 XY= -14.1541 YY= 93.0899 ZY= 9.5383 XZ= -34.3091 YZ= 5.9276 ZZ= 44.1621 Eigenvalues: -14.2527 48.4213 98.5869 19 C Isotropic = 91.1122 Anisotropy = 111.9343 XX= 62.8827 YX= -26.0094 ZX= 14.7903 XY= -26.1439 YY= 152.4220 ZY= 30.4106 XZ= 13.2037 YZ= 29.9421 ZZ= 58.0319 Eigenvalues: 32.9407 74.6608 165.7350 20 C Isotropic = 84.6714 Anisotropy = 135.5214 XX= 65.1925 YX= -15.7549 ZX= -32.6802 XY= -19.7455 YY= 163.5384 ZY= 29.3262 XZ= -19.5953 YZ= 32.5364 ZZ= 25.2833 Eigenvalues: 9.5615 69.4337 175.0190 21 C Isotropic = 52.5965 Anisotropy = 104.4748 XX= 66.5943 YX= 20.0140 ZX= 50.8436 XY= 17.6395 YY= 67.0219 ZY= 34.8613 XZ= 55.8885 YZ= 24.7667 ZZ= 24.1734 Eigenvalues: -14.7688 50.3119 122.2464 22 C Isotropic = 72.0464 Anisotropy = 114.6628 XX= 35.5665 YX= -16.4263 ZX= -30.7006 XY= -12.3389 YY= 140.4855 ZY= 21.0998 XZ= -44.6844 YZ= 17.9316 ZZ= 40.0873 Eigenvalues: 0.0029 67.6481 148.4883 23 C Isotropic = 32.8093 Anisotropy = 94.3674 XX= -31.1080 YX= -22.1658 ZX= -22.3550 XY= -23.5792 YY= 88.4908 ZY= 8.2586 XZ= -19.9002 YZ= 9.3281 ZZ= 41.0450 Eigenvalues: -39.9417 42.6487 95.7209 24 C Isotropic = 57.2742 Anisotropy = 172.7534 XX= -10.4478 YX= -39.4777 ZX= 11.7902 XY= -39.6257 YY= 150.7036 ZY= 46.4833 XZ= 14.4622 YZ= 45.1058 ZZ= 31.5670 Eigenvalues: -29.8728 29.2523 172.4432 25 C Isotropic = 45.5577 Anisotropy = 109.9424 XX= 78.0995 YX= 20.8730 ZX= 32.2738 XY= 20.2563 YY= 34.7086 ZY= 58.9667 XZ= 29.3882 YZ= 55.3326 ZZ= 23.8651 Eigenvalues: -28.9585 46.7789 118.8527 26 C Isotropic = 71.3308 Anisotropy = 161.2905 XX= 57.9763 YX= -20.5830 ZX= -10.3134 XY= -18.5018 YY= 158.6068 ZY= 54.1406 XZ= -8.0953 YZ= 54.0460 ZZ= -2.5906 Eigenvalues: -19.1897 54.3243 178.8579 27 C Isotropic = 68.8399 Anisotropy = 165.9622 XX= 11.2218 YX= -21.2782 ZX= -38.3862 XY= -20.9321 YY= 163.6088 ZY= 38.7473 XZ= -38.4533 YZ= 37.3719 ZZ= 31.6892 Eigenvalues: -18.5662 45.6045 179.4814 28 C Isotropic = 62.5294 Anisotropy = 171.2825 XX= -4.6794 YX= -19.9538 ZX= -50.5268 XY= -23.9155 YY= 161.4827 ZY= 34.7923 XZ= -36.8107 YZ= 37.2047 ZZ= 30.7848 Eigenvalues: -34.0995 44.9699 176.7178 29 C Isotropic = 61.9956 Anisotropy = 171.8663 XX= 49.2382 YX= -26.0275 ZX= 3.3181 XY= -21.3677 YY= 154.2539 ZY= 59.7325 XZ= -11.0308 YZ= 56.7077 ZZ= -17.5053 Eigenvalues: -35.5099 44.9236 176.5731 30 C Isotropic = 85.1222 Anisotropy = 127.7597 XX= 23.3250 YX= -36.7568 ZX= 26.3286 XY= -37.0543 YY= 153.1982 ZY= 32.5603 XZ= 25.9607 YZ= 32.7097 ZZ= 78.8435 Eigenvalues: -1.2375 86.3088 170.2954 31 C Isotropic = 78.8061 Anisotropy = 310.9226 XX= 212.1311 YX= 79.0974 ZX= -104.3748 XY= 79.1672 YY= -4.8559 ZY= -38.8180 XZ= -104.2845 YZ= -38.8680 ZZ= 29.1431 Eigenvalues: -32.0276 -17.6420 286.0879 32 H Isotropic = 27.9328 Anisotropy = 5.3374 XX= 30.0871 YX= 0.3163 ZX= -1.4275 XY= -1.0992 YY= 24.6364 ZY= -4.3118 XZ= -1.1870 YZ= -2.1048 ZZ= 29.0751 Eigenvalues: 22.8272 29.4801 31.4911 33 H Isotropic = 28.0137 Anisotropy = 9.5492 XX= 31.0720 YX= -3.1736 ZX= 2.3011 XY= -4.2196 YY= 28.8967 ZY= -0.3301 XZ= 3.3319 YZ= 0.0842 ZZ= 24.0725 Eigenvalues: 22.8183 26.8430 34.3799 34 H Isotropic = 26.7942 Anisotropy = 4.0244 XX= 25.8270 YX= -1.3247 ZX= -2.1271 XY= -1.6396 YY= 26.1290 ZY= -0.4983 XZ= -1.7814 YZ= -0.8730 ZZ= 28.4266 Eigenvalues: 23.6896 27.2159 29.4771 35 H Isotropic = 29.6780 Anisotropy = 7.8317 XX= 29.3315 YX= 0.4350 ZX= -3.9353 XY= -0.1947 YY= 27.6062 ZY= 1.7749 XZ= -3.8441 YZ= -0.0298 ZZ= 32.0965 Eigenvalues: 26.2987 27.8362 34.8992 36 H Isotropic = 30.8659 Anisotropy = 6.9645 XX= 33.5520 YX= 0.6558 ZX= 3.1389 XY= -1.2733 YY= 30.8335 ZY= 3.8490 XZ= 3.3210 YZ= 3.2014 ZZ= 28.2122 Eigenvalues: 24.8140 32.2748 35.5089 37 H Isotropic = 30.7016 Anisotropy = 9.3459 XX= 27.7659 YX= -2.9194 ZX= 0.9084 XY= -1.8832 YY= 36.2330 ZY= 0.9535 XZ= 0.8105 YZ= 1.0637 ZZ= 28.1060 Eigenvalues: 26.4105 28.7622 36.9323 38 H Isotropic = 25.9398 Anisotropy = 22.3175 XX= 16.5170 YX= -3.0003 ZX= -2.5557 XY= -4.2179 YY= 39.7285 ZY= -4.9788 XZ= -4.4027 YZ= -2.4983 ZZ= 21.5741 Eigenvalues: 13.8027 23.1987 40.8182 39 H Isotropic = 23.9122 Anisotropy = 10.4306 XX= 26.5677 YX= 1.3048 ZX= 5.5908 XY= 0.1044 YY= 19.8886 ZY= -0.0904 XZ= 4.1603 YZ= 0.0424 ZZ= 25.2802 Eigenvalues: 19.6883 21.1824 30.8659 40 H Isotropic = 24.9233 Anisotropy = 5.5368 XX= 27.8727 YX= 1.6319 ZX= 1.2411 XY= 1.3006 YY= 21.4747 ZY= -1.0149 XZ= 1.4369 YZ= -0.6505 ZZ= 25.4226 Eigenvalues: 20.8783 25.2772 28.6145 41 H Isotropic = 24.8349 Anisotropy = 4.4395 XX= 27.3327 YX= 1.8924 ZX= 0.1549 XY= 1.5174 YY= 21.4984 ZY= -0.9616 XZ= 0.3148 YZ= -0.8668 ZZ= 25.6734 Eigenvalues: 20.8520 25.8581 27.7945 42 H Isotropic = 23.8284 Anisotropy = 7.0409 XX= 23.1450 YX= -2.9779 ZX= -1.9137 XY= -2.1423 YY= 24.9473 ZY= 2.1719 XZ= -2.4799 YZ= 2.0518 ZZ= 23.3928 Eigenvalues: 20.9622 22.0006 28.5223 43 H Isotropic = 23.8384 Anisotropy = 6.6559 XX= 28.0254 YX= 1.6123 ZX= -0.5901 XY= 1.2231 YY= 19.4020 ZY= -1.4225 XZ= 0.4474 YZ= -1.5216 ZZ= 24.0879 Eigenvalues: 18.7822 24.4574 28.2757 44 H Isotropic = 23.8904 Anisotropy = 4.7840 XX= 22.8787 YX= -2.1975 ZX= -1.1525 XY= -1.8245 YY= 26.0505 ZY= -1.1296 XZ= -1.1048 YZ= -0.9872 ZZ= 22.7418 Eigenvalues: 20.7746 23.8167 27.0797 45 H Isotropic = 23.6405 Anisotropy = 9.1556 XX= 29.4015 YX= 1.9658 ZX= 0.0671 XY= 1.8093 YY= 18.6812 ZY= -1.5605 XZ= -0.2867 YZ= -1.5164 ZZ= 22.8388 Eigenvalues: 17.9029 23.2743 29.7442 46 H Isotropic = 23.0192 Anisotropy = 9.7995 XX= 27.1112 YX= 2.2349 ZX= -2.3123 XY= 2.4579 YY= 17.7146 ZY= -3.0037 XZ= -2.5783 YZ= -2.7849 ZZ= 24.2317 Eigenvalues: 16.4317 23.0736 29.5522 47 H Isotropic = 23.8568 Anisotropy = 6.1154 XX= 24.6525 YX= 1.3591 ZX= -1.8600 XY= 1.2306 YY= 20.8230 ZY= -2.2113 XZ= -1.1496 YZ= -2.1078 ZZ= 26.0950 Eigenvalues: 19.9311 23.7056 27.9338 48 H Isotropic = 23.7883 Anisotropy = 7.0985 XX= 28.2661 YX= 1.1043 ZX= 1.0853 XY= 1.3642 YY= 20.1978 ZY= -0.6894 XZ= 0.4039 YZ= -0.8594 ZZ= 22.9010 Eigenvalues: 19.7650 23.0793 28.5206 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 -- -88.92404 -24.72539 -24.71588 -19.15179 -14.43741 Alpha occ. eigenvalues -- -14.37627 -14.34440 -14.34392 -14.33870 -10.28970 Alpha occ. eigenvalues -- -10.28642 -10.27663 -10.26597 -10.26442 -10.24864 Alpha occ. eigenvalues -- -10.24572 -10.24074 -10.23892 -10.23799 -10.22888 Alpha occ. eigenvalues -- -10.22394 -10.21917 -10.21672 -10.21592 -10.21219 Alpha occ. eigenvalues -- -10.20893 -10.20866 -10.20849 -10.20480 -10.20287 Alpha occ. eigenvalues -- -10.18132 -7.98525 -5.94902 -5.94544 -5.94268 Alpha occ. eigenvalues -- -1.23345 -1.22744 -1.09258 -1.03485 -0.97510 Alpha occ. eigenvalues -- -0.91624 -0.91497 -0.87887 -0.87801 -0.85611 Alpha occ. eigenvalues -- -0.82491 -0.80811 -0.79907 -0.77249 -0.76646 Alpha occ. 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3.02827 3.04100 Alpha virt. eigenvalues -- 3.05109 3.05521 3.07379 3.09127 3.11684 Alpha virt. eigenvalues -- 3.12492 3.17097 3.17715 3.18763 3.18986 Alpha virt. eigenvalues -- 3.22772 3.24887 3.25321 3.29915 3.31116 Alpha virt. eigenvalues -- 3.34493 3.35445 3.38118 3.39456 3.44566 Alpha virt. eigenvalues -- 3.45814 3.46568 3.46941 3.48674 3.50949 Alpha virt. eigenvalues -- 3.53212 3.54638 3.55784 3.76784 3.77517 Alpha virt. eigenvalues -- 3.82311 3.94806 4.00734 4.04043 4.04736 Alpha virt. eigenvalues -- 4.06946 4.08651 4.12178 4.13132 4.14091 Alpha virt. eigenvalues -- 4.14673 4.17231 4.20335 4.26530 4.29942 Alpha virt. eigenvalues -- 4.33392 4.35717 4.39460 4.41351 4.41521 Alpha virt. eigenvalues -- 4.42438 4.46365 4.50721 4.56594 4.62332 Alpha virt. eigenvalues -- 4.62503 4.73488 4.83967 4.89245 5.26720 Alpha virt. eigenvalues -- 5.63725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.389643 -0.000077 -0.000000 -0.000013 0.000015 -0.084266 2 F -0.000077 9.101678 -0.000001 0.000014 -0.000322 -0.000000 3 F -0.000000 -0.000001 9.086454 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.233733 -0.005136 0.003521 5 N 0.000015 -0.000322 -0.000000 -0.005136 6.700197 0.000009 6 N -0.084266 -0.000000 -0.000000 0.003521 0.000009 6.916511 7 N -0.000001 -0.000002 -0.000000 -0.018317 0.259588 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074043 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001437 0.001049 0.000000 0.218523 -0.033986 -0.003115 11 C -0.060278 -0.006974 -0.000000 -0.059377 0.003312 -0.058911 12 C 0.002249 -0.004351 -0.000000 -0.041028 0.238377 -0.003382 13 C -0.000145 -0.057928 0.000030 -0.050690 -0.006418 0.000053 14 C 0.003002 0.000085 -0.000000 -0.003309 -0.000069 -0.006541 15 C 0.284004 0.000013 0.000000 -0.003054 0.000288 0.437071 16 C -0.000070 0.271516 0.003292 0.002981 -0.000396 0.000000 17 C 0.000004 0.002875 0.003103 -0.007087 0.001100 0.000001 18 C -0.075907 0.000000 -0.000000 0.000311 -0.000004 0.406218 19 C -0.000001 -0.037144 -0.037757 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041400 0.000906 -0.000001 0.000000 21 C -0.000001 -0.000016 0.000000 -0.000209 0.390390 -0.000000 22 C 0.307891 0.000000 0.000000 -0.000009 -0.000000 -0.108738 23 C -0.000000 0.002471 0.289393 -0.000013 0.000011 0.000000 24 C 0.004263 0.000000 0.000000 0.000012 -0.000000 -0.062273 25 C 0.000000 -0.000000 0.000000 0.000286 -0.099931 -0.000000 26 C 0.000294 0.000000 0.000000 0.000000 0.000000 0.005121 27 C 0.000138 -0.000000 0.000000 -0.000053 0.000000 -0.010490 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000790 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001275 0.015384 0.000000 0.003238 -0.000005 0.003934 33 H -0.001003 0.000141 0.000000 -0.000380 -0.036488 0.002436 34 H 0.001286 0.013666 0.000000 0.003430 -0.032547 0.000138 35 H 0.000252 -0.000002 -0.000000 0.007864 -0.000001 0.007139 36 H -0.000196 0.000007 0.000000 -0.000301 -0.000001 0.000277 37 H 0.001340 -0.000000 0.000000 0.000195 0.000001 -0.000335 38 H 0.000013 0.000002 0.000000 0.280525 -0.008312 0.000031 39 H 0.000000 -0.000020 -0.000022 0.021335 0.000056 -0.000000 40 H 0.000000 -0.000464 -0.001782 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.000189 0.000000 0.000002 -0.041675 -0.000000 43 H -0.030786 0.000000 -0.000000 -0.000000 0.000000 0.004498 44 H 0.000000 -0.000000 0.000000 0.000004 0.005182 -0.000000 45 H -0.000021 0.000000 0.000000 0.000000 -0.000000 -0.000009 46 H 0.000147 -0.000000 -0.000000 0.000238 -0.000000 0.019079 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 -0.000001 0.000000 -0.000000 -0.001437 -0.060278 0.002249 2 F -0.000002 0.000001 0.000000 0.001049 -0.006974 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19 C 0.000001 -0.000000 0.000000 0.005405 0.000022 -0.000175 20 C -0.000031 0.000003 0.000000 0.005825 -0.000051 -0.000110 21 C -0.099364 0.500813 0.000000 -0.000883 -0.000034 -0.035733 22 C 0.000000 -0.000000 -0.000000 0.000018 0.002503 -0.000144 23 C 0.000001 -0.000000 0.000000 -0.000129 0.000003 0.000008 24 C 0.000000 0.000000 0.000013 -0.000003 -0.000138 0.000010 25 C 0.450345 0.451715 -0.000000 0.000407 0.000007 0.008342 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000002 0.000000 27 C -0.000000 -0.000000 -0.000096 -0.000002 -0.000013 -0.000001 28 C 0.000000 -0.000000 -0.000079 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000066 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.103792 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.900609 0.000000 0.000000 0.000000 32 H 0.000006 0.000000 -0.000000 -0.033388 0.369595 -0.004665 33 H 0.000155 -0.000202 -0.000000 -0.035357 -0.010091 0.370481 34 H 0.003904 0.000212 0.000000 -0.023666 -0.002182 0.361202 35 H 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H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506575 -0.000000 0.002158 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536953 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002158 -0.000000 0.584224 -0.000144 -0.005161 0.000016 46 H -0.000012 -0.000000 -0.000144 0.574039 0.000015 -0.005193 47 H -0.000001 0.000000 -0.005161 0.000015 0.569686 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005193 -0.000146 0.571525 Mulliken charges: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.588074 5 N -0.259150 6 N -0.468645 7 N -0.324520 8 N -0.499804 9 N -0.534755 10 C 0.245578 11 C -0.098752 12 C -0.070863 13 C 0.030842 14 C -0.312912 15 C 0.065051 16 C 0.318461 17 C -0.130319 18 C 0.255944 19 C -0.193311 20 C -0.144477 21 C 0.285486 22 C -0.339728 23 C 0.355063 24 C 0.096260 25 C 0.230210 26 C -0.135539 27 C -0.125236 28 C -0.093049 29 C -0.087047 30 C 0.090965 31 C 0.253776 32 H 0.127216 33 H 0.165331 34 H 0.155270 35 H 0.133194 36 H 0.117059 37 H 0.116626 38 H 0.334494 39 H 0.122602 40 H 0.137639 41 H 0.124966 42 H 0.167509 43 H 0.167451 44 H 0.142650 45 H 0.119882 46 H 0.125308 47 H 0.131838 48 H 0.130571 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260919 2 F -0.301783 3 F -0.300196 4 O -0.253580 5 N -0.259150 6 N -0.468645 7 N -0.324520 8 N -0.499804 9 N -0.534755 10 C 0.245578 11 C 0.028465 12 C 0.249738 13 C 0.030842 14 C 0.053966 15 C 0.065051 16 C 0.318461 17 C -0.007717 18 C 0.255944 19 C -0.055672 20 C -0.019511 21 C 0.452995 22 C -0.172278 23 C 0.355063 24 C 0.096260 25 C 0.372859 26 C -0.015656 27 C 0.000071 28 C 0.038789 29 C 0.043524 30 C 0.090965 31 C 0.253776 Electronic spatial extent (au): = 17592.2690 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4562 Y= -3.4348 Z= 5.4803 Tot= 8.4618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.9855 YY= -190.6715 ZZ= -166.9580 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4471 YY= 12.8668 ZZ= 36.5803 XY= -5.9528 XZ= 26.0012 YZ= -5.6487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -637.2036 YYY= 6.2399 ZZZ= -36.7937 XYY= 13.3157 XXY= -144.9251 XXZ= 230.4232 XZZ= -28.1308 YZZ= 15.3786 YYZ= -36.4125 XYZ= 25.7878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26024.0699 YYYY= -3114.1188 ZZZZ= -1955.0961 XXXY= -792.7742 XXXZ= 1677.8533 YYYX= 361.9130 YYYZ= 36.1645 ZZZX= 27.2380 ZZZY= 151.0653 XXYY= -3942.1498 XXZZ= -3421.3312 YYZZ= -830.8245 XXYZ= 104.9793 YYXZ= 59.4221 ZZXY= -56.2011 N-N= 3.075192540363D+03 E-N=-1.035124559754D+04 KE= 1.781548286821D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_d mso_NMR\\0,1\S,0,0.764388,-1.779439,2.571814\F,0,-3.577807,-1.1402,1.7 42697\F,0,-7.04939,-1.128024,-1.421137\O,0,-0.882506,0.274765,-1.27951 8\N,0,-2.122595,2.064599,0.712723\N,0,1.551615,-1.020555,0.240181\N,0, -1.799608,2.771091,-0.407045\N,0,-3.447863,3.818557,0.735156\N,0,8.668 359,0.996697,-1.656962\C,0,-1.573773,-0.217353,-0.145963\C,0,-0.893148 ,-1.575372,0.259528\C,0,-1.443531,0.80964,1.014988\C,0,-3.058534,-0.46 6846,-0.48155\C,0,-0.817721,-2.546394,-0.933246\C,0,0.479934,-1.401384 ,0.869941\C,0,-3.987575,-0.911353,0.464644\C,0,-3.547675,-0.258873,-1. 77734\C,0,2.666124,-0.99217,1.062171\C,0,-5.327018,-1.141142,0.183692\ C,0,-4.884569,-0.475341,-2.111665\C,0,-3.105485,2.705694,1.374045\C,0, 2.426391,-1.373051,2.361354\C,0,-5.751935,-0.913074,-1.119508\C,0,3.96 1224,-0.57164,0.497038\C,0,-2.625625,3.807886,-0.346921\C,0,5.140516,- 0.575976,1.26506\C,0,4.033291,-0.152229,-0.843778\C,0,6.350558,-0.1742 82,0.717572\C,0,5.238589,0.251436,-1.402763\C,0,6.40877,0.243746,-0.62 4365\C,0,7.654734,0.658807,-1.193862\H,0,-1.5326,-2.01724,1.027992\H,0 ,-0.385134,1.023936,1.17586\H,0,-1.874894,0.421368,1.936492\H,0,-0.168 853,-2.144765,-1.712544\H,0,-1.810796,-2.717768,-1.355444\H,0,-0.41450 6,-3.508058,-0.604936\H,0,-1.073013,1.232081,-1.346817\H,0,-2.850952,0 .074857,-2.536437\H,0,-6.007258,-1.483916,0.953542\H,0,-5.250436,-0.31 0834,-3.118513\H,0,-3.52734,2.336515,2.297993\H,0,3.115915,-1.435731,3 .190016\H,0,-2.627045,4.57691,-1.106914\H,0,5.119643,-0.898305,2.30017 9\H,0,3.128904,-0.146549,-1.43976\H,0,7.251682,-0.183181,1.320669\H,0, 5.280144,0.573273,-2.437578\\Version=ES64L-G16RevA.03\HF=-1795.4438145 \RMSD=3.698e-09\Dipole=-2.146642,-1.3513737,2.1561317\Quadrupole=-36.7 627377,9.5661743,27.1965634,-4.4257319,19.331225,-4.1996542\PG=C01 [X( C22H17F2N5O1S1)]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 25 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 41.1 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 21:02:59 2023.