Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-32287.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= 32289. 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 2-Jul-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------- # CAM-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=-40/1,2,3,8; 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_CAM_opt_dmso_NMR ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7498 -1.73751 2.56475 F -3.5447 -1.1063 1.73881 F -7.01142 -1.09923 -1.40091 O -0.86597 0.26309 -1.27499 N -2.11985 2.04223 0.70012 N 1.54243 -1.02579 0.2402 N -1.82837 2.73357 -0.42654 N -3.46753 3.76373 0.71783 N 8.63562 0.98186 -1.64794 C -1.55601 -0.22069 -0.1456 C -0.89074 -1.57153 0.26031 C -1.42346 0.80406 1.00416 C -3.03483 -0.45957 -0.48023 C -0.80819 -2.53265 -0.9295 C 0.47573 -1.39592 0.87409 C -3.95913 -0.88818 0.46816 C -3.52092 -0.25864 -1.771 C 2.64867 -0.982 1.06496 C -5.29504 -1.11097 0.1943 C -4.85497 -0.46877 -2.09866 C -3.09914 2.67104 1.36401 C 2.40543 -1.33498 2.36111 C -5.71863 -0.8913 -1.10473 C 3.94525 -0.56839 0.49758 C -2.66434 3.7531 -0.37185 C 5.12493 -0.6244 1.24851 C 4.00595 -0.10724 -0.82157 C 6.33204 -0.22633 0.70263 C 5.20848 0.29246 -1.37858 C 6.37873 0.23533 -0.61676 C 7.62739 0.64819 -1.18741 H -1.53456 -2.01203 1.02509 H -0.3668 1.03117 1.15213 H -1.84009 0.4144 1.93113 H -0.15187 -2.12656 -1.69871 H -1.79653 -2.6987 -1.36212 H -0.4103 -3.49626 -0.60436 H -1.06143 1.21638 -1.3543 H -2.8227 0.0642 -2.53261 H -5.97546 -1.44297 0.96782 H -5.22408 -0.31078 -3.10459 H -3.50138 2.30642 2.2983 H 3.09169 -1.37559 3.19317 H -2.68961 4.51059 -1.14224 H 5.10776 -0.98806 2.26923 H 3.09411 -0.06545 -1.40352 H 7.24012 -0.27416 1.29217 H 5.2455 0.64995 -2.40111 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749798 -1.737512 2.564754 2 9 0 -3.544699 -1.106298 1.738809 3 9 0 -7.011416 -1.099227 -1.400906 4 8 0 -0.865969 0.263093 -1.274991 5 7 0 -2.119851 2.042235 0.700118 6 7 0 1.542427 -1.025789 0.240198 7 7 0 -1.828365 2.733565 -0.426535 8 7 0 -3.467528 3.763726 0.717827 9 7 0 8.635621 0.981855 -1.647939 10 6 0 -1.556011 -0.220691 -0.145603 11 6 0 -0.890735 -1.571525 0.260309 12 6 0 -1.423463 0.804063 1.004162 13 6 0 -3.034829 -0.459565 -0.480228 14 6 0 -0.808193 -2.532645 -0.929498 15 6 0 0.475734 -1.395916 0.874090 16 6 0 -3.959126 -0.888179 0.468160 17 6 0 -3.520919 -0.258638 -1.770995 18 6 0 2.648668 -0.982003 1.064964 19 6 0 -5.295044 -1.110973 0.194299 20 6 0 -4.854974 -0.468768 -2.098659 21 6 0 -3.099139 2.671041 1.364011 22 6 0 2.405432 -1.334984 2.361114 23 6 0 -5.718631 -0.891298 -1.104731 24 6 0 3.945252 -0.568394 0.497577 25 6 0 -2.664339 3.753095 -0.371846 26 6 0 5.124925 -0.624402 1.248512 27 6 0 4.005954 -0.107242 -0.821566 28 6 0 6.332035 -0.226334 0.702633 29 6 0 5.208483 0.292457 -1.378582 30 6 0 6.378726 0.235334 -0.616756 31 6 0 7.627392 0.648187 -1.187410 32 1 0 -1.534560 -2.012033 1.025094 33 1 0 -0.366795 1.031172 1.152133 34 1 0 -1.840090 0.414399 1.931127 35 1 0 -0.151866 -2.126561 -1.698711 36 1 0 -1.796528 -2.698700 -1.362120 37 1 0 -0.410300 -3.496262 -0.604357 38 1 0 -1.061431 1.216377 -1.354302 39 1 0 -2.822696 0.064198 -2.532606 40 1 0 -5.975459 -1.442970 0.967815 41 1 0 -5.224078 -0.310775 -3.104594 42 1 0 -3.501384 2.306420 2.298303 43 1 0 3.091686 -1.375593 3.193169 44 1 0 -2.689611 4.510593 -1.142237 45 1 0 5.107760 -0.988056 2.269228 46 1 0 3.094107 -0.065448 -1.403515 47 1 0 7.240121 -0.274157 1.292174 48 1 0 5.245504 0.649950 -2.401110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418520 0.000000 3 F 8.739011 4.677177 0.000000 4 O 4.621338 4.258382 6.295895 0.000000 5 N 5.098847 3.608647 6.181464 2.939153 0.000000 6 N 2.557024 5.303882 8.710158 3.123681 4.799644 7 N 5.965339 4.730652 6.519487 2.783759 1.353606 8 N 7.173604 4.976494 6.379380 4.795192 2.186339 9 N 9.344942 12.813690 15.786757 9.536033 11.059745 10 C 3.868273 2.879269 5.666485 1.409157 2.480724 11 C 2.833614 3.073422 6.359673 2.392401 3.842320 12 C 3.690273 2.947682 6.374330 2.407901 1.452745 13 C 5.022795 2.366930 4.131593 2.420297 2.913658 14 C 3.907604 4.079558 6.384112 2.817597 5.030469 15 C 1.746466 4.122560 7.830776 3.028370 4.311405 16 C 5.224083 1.354206 3.585307 3.732509 3.467573 17 C 6.262971 3.610792 3.609311 2.750815 3.655599 18 C 2.534930 6.231156 9.970531 4.402082 5.658436 19 C 6.523168 2.334361 2.343235 4.864522 4.503379 20 C 7.400716 4.104805 2.352569 4.138383 4.649644 21 C 5.974231 3.821948 6.096359 4.213027 1.339834 22 C 1.715990 5.986954 10.143244 5.145598 5.885805 23 C 7.484769 3.585795 1.342478 4.990985 4.981397 24 C 3.981329 7.611134 11.132592 5.194345 6.606200 25 C 7.101177 5.370624 6.595534 4.028637 2.091080 26 C 4.702472 8.696838 12.431237 6.560985 7.739410 27 C 4.972675 8.035297 11.077098 4.906972 6.667928 28 C 6.075568 9.969848 13.536414 7.480762 8.751045 29 C 6.288922 9.396427 12.298911 6.075406 7.815830 30 C 6.760100 10.287032 13.479312 7.274589 8.787768 31 C 8.189725 11.681464 14.744278 8.502538 10.025711 32 H 2.768430 2.317413 6.059261 3.303574 4.109168 33 H 3.302709 3.874537 7.430181 2.594234 2.073589 34 H 3.426328 2.292422 6.335307 3.354251 2.059976 35 H 4.375099 4.936476 6.942444 2.529808 5.196750 36 H 4.777865 3.899693 5.454803 3.105761 5.180138 37 H 3.805561 4.585500 7.067885 3.845794 5.941310 38 H 5.231158 4.596605 6.384866 0.976343 2.454167 39 H 6.480120 4.487353 4.492180 2.334510 3.854494 40 H 6.918530 2.572231 2.608104 5.835042 5.204232 41 H 8.358485 5.187651 2.592062 4.761290 5.445063 42 H 5.873409 3.458548 6.132121 4.887640 2.128996 43 H 2.451597 6.799212 11.102008 6.189732 6.712449 44 H 8.038043 6.370327 7.086253 4.624343 3.132362 45 H 4.431800 8.669508 12.663201 7.057783 7.992692 46 H 4.902932 7.418309 10.158263 3.975759 6.004411 47 H 6.773859 10.826093 14.527206 8.519840 9.660501 48 H 7.111340 9.873753 12.421438 6.226388 8.111999 6 7 8 9 10 6 N 0.000000 7 N 5.093085 0.000000 8 N 6.947462 2.248922 0.000000 9 N 7.609803 10.679668 12.642068 0.000000 10 C 3.224491 2.980055 4.502776 10.371716 0.000000 11 C 2.493694 4.459227 5.942566 10.045527 1.559522 12 C 3.567703 2.435943 3.608295 10.404346 1.545849 13 C 4.668072 3.413871 4.411207 11.816964 1.534906 14 C 3.027246 5.387642 7.030649 10.102153 2.553205 15 C 1.294854 4.904397 6.495817 8.865562 2.559085 16 C 5.507993 4.296237 4.684466 12.907461 2.568503 17 C 5.501899 3.691286 4.730380 12.220288 2.550334 18 C 1.380553 6.006150 7.749213 6.860043 4.441215 19 C 6.838156 5.213806 5.232264 14.206942 3.858562 20 C 6.834271 4.712886 5.269877 13.575847 3.841761 21 C 6.039341 2.196550 1.321826 12.232325 3.608641 22 C 2.310555 6.499932 7.949144 7.762442 4.818538 23 C 7.385789 5.360387 5.482557 14.486143 4.324008 24 C 2.459476 6.715026 8.588660 5.385729 5.549637 25 C 6.396031 1.319578 1.353740 11.704584 4.131652 26 C 3.743274 7.901264 9.662688 4.826435 6.836772 27 C 2.835496 6.501193 8.556112 4.827302 5.604039 28 C 4.877840 8.753751 10.580749 3.505912 7.933524 29 C 4.218790 7.508837 9.576941 3.506151 6.895066 30 C 5.070955 8.581007 10.544163 2.591179 7.961783 31 C 6.470476 9.712830 11.680486 1.157561 9.283060 32 H 3.325145 4.971343 6.098374 10.933483 2.140070 33 H 2.950905 2.743451 4.155721 9.427955 2.159980 34 H 4.046579 3.307150 3.916458 11.084775 2.190171 35 H 2.800303 5.296216 7.178353 9.321199 2.831273 36 H 4.063825 5.512335 6.991521 11.066070 2.770973 37 H 3.260315 6.391657 7.987630 10.147477 3.500353 38 H 3.788115 1.936698 4.070873 9.704331 1.941836 39 H 5.284961 3.542563 4.966652 11.528996 2.717248 40 H 7.564528 6.048640 5.784626 15.040133 4.718600 41 H 7.581851 5.288750 5.856443 13.995856 4.713646 42 H 6.385878 3.225862 2.150068 12.830985 4.017890 43 H 3.352999 7.361680 8.692710 7.728461 5.838003 44 H 7.104421 2.100429 2.150071 11.873020 4.966224 45 H 4.102437 8.320302 9.925817 5.627659 7.129243 46 H 2.455964 5.746277 7.887821 5.644906 4.819755 47 H 5.842544 9.707615 11.458103 3.488445 8.913024 48 H 4.847410 7.634135 9.764236 3.488599 7.218444 11 12 13 14 15 11 C 0.000000 12 C 2.545689 0.000000 13 C 2.526260 2.529164 0.000000 14 C 1.531733 3.905281 3.075291 0.000000 15 C 1.508245 2.909257 3.877497 2.488685 0.000000 16 C 3.150426 3.095249 1.391932 3.819175 4.482249 17 C 3.573197 3.637328 1.393820 3.638421 4.925760 18 C 3.677279 4.447019 5.912926 4.281619 2.220225 19 C 4.428815 4.394585 2.447017 4.838998 5.817662 20 C 4.742994 4.798215 2.435638 4.690732 6.173596 21 C 4.908622 2.534361 3.634013 6.130821 5.436900 22 C 3.915872 4.591000 6.199679 4.752884 2.436942 23 C 5.063065 5.076431 2.789120 5.180456 6.522310 24 C 4.944627 5.564474 7.049076 5.337608 3.586657 25 C 5.647731 3.482809 4.230309 6.577749 6.158306 26 C 6.169421 6.706833 8.342500 6.602046 4.727621 27 C 5.224188 5.800201 7.057852 5.391683 4.122910 28 C 7.360271 7.829456 9.444136 7.678918 5.974411 29 C 6.584896 7.065544 8.326150 6.662077 5.506727 30 C 7.541820 7.989054 9.440156 7.707874 6.303088 31 C 8.920846 9.313714 10.742913 9.019052 7.718442 32 H 1.092453 2.818364 2.631912 2.149204 2.108005 33 H 2.800695 1.090881 3.464867 4.150760 2.584167 34 H 2.763476 1.088430 2.829461 4.234744 3.123717 35 H 2.166045 4.184619 3.546132 1.089660 2.747186 36 H 2.173306 4.243562 2.706446 1.091578 3.443988 37 H 2.164042 4.701769 4.015606 1.092059 2.717042 38 H 3.226221 2.421450 2.732597 3.781502 3.762005 39 H 3.769408 3.874788 2.128752 3.656743 4.961567 40 H 5.135320 5.076529 3.422166 5.611401 6.452045 41 H 5.629380 5.706962 3.420855 5.400721 7.035291 42 H 5.099742 2.872217 3.948238 6.410033 5.617218 43 H 4.949721 5.470761 7.201884 5.791736 3.495961 44 H 6.495787 4.466377 5.025923 7.293298 6.997988 45 H 6.352805 6.889772 8.610492 6.900442 4.854732 46 H 4.573352 5.192436 6.210607 4.641088 3.716653 47 H 8.298116 8.735170 10.428345 8.649390 6.869503 48 H 7.047803 7.489643 8.572323 6.995842 6.137036 16 17 18 19 20 16 C 0.000000 17 C 2.366889 0.000000 18 C 6.635354 6.828596 0.000000 19 C 1.381779 2.781434 7.992325 0.000000 20 C 2.750820 1.389684 8.159446 2.421517 0.000000 21 C 3.769638 4.311517 6.816997 4.527014 4.993139 22 C 6.655111 7.304415 1.365197 8.002662 8.564660 23 C 2.360054 2.382038 8.644507 1.383894 1.382869 24 C 7.910899 7.809358 1.474493 9.261179 9.175748 25 C 4.891166 4.334207 7.260415 5.558803 5.060128 26 C 9.121322 9.165251 2.508668 10.484459 10.527400 27 C 8.106525 7.588027 2.483229 9.409996 8.959783 28 C 10.315087 10.158769 3.777501 11.671759 11.534955 29 C 9.425997 8.755578 3.761359 10.712966 10.117862 30 C 10.455167 9.978940 4.268890 11.779103 11.352877 31 C 11.804606 11.200346 5.702491 13.114615 12.565326 32 H 2.729788 3.852029 4.308358 3.955170 4.812967 33 H 4.129960 4.489631 3.626774 5.458376 5.741186 34 H 2.885705 4.121149 4.780076 4.156927 5.109666 35 H 4.552378 3.852905 4.097670 5.573795 5.002745 36 H 3.362252 3.015726 5.347668 4.145230 3.856057 37 H 4.532831 4.638880 4.297140 5.494377 5.581558 38 H 4.018353 2.897996 4.944750 5.073283 4.217197 39 H 3.347102 1.082492 6.631204 3.863877 2.145348 40 H 2.150127 3.863740 8.636984 1.082365 3.407025 41 H 3.833806 2.163783 8.933974 3.395298 1.083100 42 H 3.710042 4.810311 7.082231 4.395751 5.372816 43 H 7.574774 8.343684 2.209171 8.910695 9.590369 44 H 5.775101 4.881800 7.971046 6.338502 5.513400 45 H 9.244579 9.555603 2.738142 10.608429 10.890554 46 H 7.343579 6.628041 2.670558 8.603719 7.989605 47 H 11.246295 11.188531 4.651248 12.610946 12.562919 48 H 9.763389 8.835879 4.628228 10.997279 10.166743 21 22 23 24 25 21 C 0.000000 22 C 6.880607 0.000000 23 C 5.064256 8.843604 0.000000 24 C 7.801801 2.536035 9.801137 0.000000 25 C 2.091194 7.685063 5.606800 7.944675 0.000000 26 C 8.860503 3.022987 11.099175 1.399524 9.080786 27 C 7.935865 3.768086 9.760250 1.398744 7.719926 28 C 9.888339 4.404302 12.203577 2.419873 9.895711 29 C 9.066204 4.948837 10.994457 2.420080 8.658571 30 C 9.984289 5.207751 12.159501 2.794550 9.706268 31 C 11.209824 6.617693 13.434775 4.228168 10.780785 32 H 4.949137 4.215078 4.826868 5.691283 6.038588 33 H 3.193707 3.839996 6.118127 4.645514 3.874285 34 H 2.645611 4.611907 5.095523 6.040789 4.138836 35 H 6.409654 4.862977 5.733024 4.902850 6.530195 36 H 6.161388 5.777427 4.326181 6.400368 6.584785 37 H 7.009990 4.625309 5.934188 5.362602 7.595257 38 H 3.695609 5.686202 5.118016 5.628653 3.157447 39 H 4.696347 7.296542 3.367230 7.442265 4.278075 40 H 5.035402 8.496604 2.160035 9.970282 6.305339 41 H 5.777112 9.440995 2.140337 9.854878 5.525868 42 H 1.080579 6.939326 5.169354 8.182882 3.150112 43 H 7.618883 1.079310 9.814692 2.940470 8.493798 44 H 3.135753 8.509036 6.193286 8.515075 1.080715 45 H 9.031146 2.726056 11.340357 2.160159 9.479415 46 H 7.314634 4.032174 8.856390 2.142791 6.986080 47 H 10.750798 5.063813 13.193001 3.402076 10.820631 48 H 9.375181 5.889376 11.147569 3.402558 8.735733 26 27 28 29 30 26 C 0.000000 27 C 2.409310 0.000000 28 C 1.383314 2.783526 0.000000 29 C 2.783745 1.384233 2.421357 0.000000 30 C 2.406322 2.406107 1.398608 1.397537 0.000000 31 C 3.716926 3.717436 2.452550 2.452389 1.433618 32 H 6.806187 6.142937 8.073167 7.520436 8.388470 33 H 5.736654 4.930761 6.830644 6.167167 7.018859 34 H 7.075062 6.482720 8.288749 7.787902 8.606550 35 H 6.227931 4.704732 7.170655 5.889607 7.028357 36 H 7.682748 6.377825 8.743531 7.616920 8.717735 37 H 6.505338 5.570991 7.606559 6.820890 7.746989 38 H 6.959462 5.264425 7.808696 6.337668 7.540713 39 H 8.828120 7.041840 9.713922 8.116878 9.400316 40 H 11.134063 10.228131 12.370325 11.558453 12.567954 41 H 11.231641 9.510370 12.167410 10.591569 11.879084 42 H 9.170877 8.480535 10.278966 9.666298 10.507309 43 H 2.912051 4.308445 4.245401 5.306989 5.283488 44 H 9.651468 8.139891 10.355294 8.957032 10.039358 45 H 1.083697 3.397472 2.129152 3.867347 3.382446 46 H 3.386724 1.082532 3.865996 2.144599 3.390897 47 H 2.144442 3.867246 1.083728 3.403166 2.155365 48 H 3.867590 2.145876 3.403181 1.083852 2.154070 31 32 33 34 35 31 C 0.000000 32 H 9.793534 0.000000 33 H 8.338295 3.262041 0.000000 34 H 9.970614 2.608029 1.777031 0.000000 35 H 8.275114 3.056808 4.259669 4.741551 0.000000 36 H 10.002122 2.497785 4.719910 4.531971 1.773570 37 H 9.062058 2.474269 4.856419 4.875064 1.772140 38 H 8.708980 4.038317 2.607496 3.470378 3.481546 39 H 10.552485 4.315931 4.532526 4.584001 3.553609 40 H 13.930380 4.477577 6.132900 4.634551 6.441420 41 H 13.029025 5.793198 6.596495 6.110298 5.567847 42 H 11.779201 4.913094 3.572900 2.544496 6.844466 43 H 6.622521 5.148568 4.681820 5.396224 5.917354 44 H 11.016387 6.969657 4.771371 5.190959 7.127526 45 H 4.579758 6.834970 5.941038 7.096042 6.686135 46 H 4.594197 5.577804 4.439792 5.974646 3.856380 47 H 2.673768 8.949110 7.719370 9.128669 8.186468 48 H 2.673287 8.049490 6.653478 8.308394 6.110154 36 37 38 39 40 36 H 0.000000 37 H 1.769728 0.000000 38 H 3.983498 4.816156 0.000000 39 H 3.171224 4.713245 2.412047 0.000000 40 H 4.946607 6.136671 6.050787 4.946152 0.000000 41 H 4.526202 6.290546 4.766901 2.496880 4.293129 42 H 6.430899 7.186888 4.525825 5.368972 4.684994 43 H 6.811454 5.584116 6.681780 8.356878 9.336480 44 H 7.267727 8.342320 3.680734 4.660608 7.119974 45 H 7.986375 6.708023 7.486549 9.330433 11.168633 46 H 5.554641 4.968904 4.349022 6.024966 9.475115 47 H 9.725467 8.515147 8.839756 10.770502 13.271130 48 H 7.866586 7.239303 6.418261 8.090504 11.901260 41 42 43 44 45 41 H 0.000000 42 H 6.245693 0.000000 43 H 10.485589 7.604379 0.000000 44 H 5.789642 4.165894 9.320211 0.000000 45 H 11.665485 9.218014 2.251312 10.132731 0.000000 46 H 8.493883 7.926520 4.779748 7.379689 4.288945 47 H 13.217003 11.092863 4.694300 11.288036 2.451785 48 H 10.537079 10.066599 6.327536 8.913774 4.951171 46 47 48 46 H 0.000000 47 H 4.949720 0.000000 48 H 2.476994 4.298002 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745768 0.0626674 0.0595701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8233603536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 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= 3.72D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1348 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2427 666. Error on total polarization charges = 0.01093 SCF Done: E(RCAM-B3LYP) = -1794.77756526 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0074 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 0.13466168D+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=T 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= 1.13D+02 2.10D+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= 1.35D+00 4.03D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.40D-02 2.66D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 9.49D-05 1.80D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.12D-06 2.11D-04. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.28D-08 1.84D-05. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.30D-10 2.33D-06. 3 vectors produced by pass 7 Test12= 1.66D-12 3.33D-08 XBig12= 1.86D-12 2.63D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 257.0787 Anisotropy = 195.0796 XX= 184.8614 YX= -56.2243 ZX= 109.2070 XY= -60.3395 YY= 304.9975 ZY= 24.4473 XZ= 182.4678 YZ= 47.0156 ZZ= 281.3772 Eigenvalues: 60.4934 323.6109 387.1318 2 F Isotropic = 310.4824 Anisotropy = 125.8764 XX= 249.6851 YX= -28.9424 ZX= 0.0079 XY= -28.3064 YY= 382.3170 ZY= 26.3130 XZ= 11.0624 YZ= 25.2068 ZZ= 299.4453 Eigenvalues: 241.6701 295.3772 394.4000 3 F Isotropic = 309.7025 Anisotropy = 108.3188 XX= 314.3368 YX= -17.0237 ZX= 11.7340 XY= -17.5824 YY= 369.8692 ZY= 34.7055 XZ= 12.4782 YZ= 35.5848 ZZ= 244.9016 Eigenvalues: 232.4808 314.7117 381.9151 4 O Isotropic = 287.4276 Anisotropy = 28.3097 XX= 286.0245 YX= 11.6355 ZX= -11.1018 XY= -0.2253 YY= 304.3303 ZY= 0.3480 XZ= 3.8127 YZ= 8.7207 ZZ= 271.9279 Eigenvalues: 270.0411 285.9408 306.3007 5 N Isotropic = 47.3345 Anisotropy = 144.5663 XX= 79.7873 YX= 65.6358 ZX= 14.2679 XY= 72.3744 YY= -5.0403 ZY= 59.4038 XZ= 12.1385 YZ= 60.0818 ZZ= 67.2565 Eigenvalues: -61.1482 59.4396 143.7120 6 N Isotropic = -49.0764 Anisotropy = 415.6436 XX= -283.9700 YX= -94.6517 ZX= -75.8279 XY= -86.2609 YY= 198.9759 ZY= 46.7626 XZ= -33.0330 YZ= 55.9173 ZZ= -62.2352 Eigenvalues: -308.5926 -66.6560 228.0193 7 N Isotropic = -14.0156 Anisotropy = 289.5735 XX= 63.6651 YX= 59.8091 ZX= 100.1333 XY= 80.0036 YY= -38.5878 ZY= 121.7528 XZ= 79.8908 YZ= 120.3536 ZZ= -67.1240 Eigenvalues: -177.0329 -44.0472 179.0334 8 N Isotropic = 14.2782 Anisotropy = 341.7022 XX= 77.5879 YX= 108.7861 ZX= 111.0212 XY= 89.5048 YY= 9.6137 ZY= 123.8334 XZ= 121.6186 YZ= 111.5269 ZZ= -44.3669 Eigenvalues: -144.6025 -54.6425 242.0797 9 N Isotropic = 6.1628 Anisotropy = 372.4400 XX= 167.3955 YX= 94.1648 ZX= -122.6366 XY= 94.0330 YY= -99.0473 ZY= -49.2099 XZ= -122.6414 YZ= -49.6950 ZZ= -49.8598 Eigenvalues: -132.3064 -103.6613 254.4561 10 C Isotropic = 117.2748 Anisotropy = 24.5615 XX= 117.9238 YX= 3.7531 ZX= -9.0643 XY= 2.9772 YY= 113.2392 ZY= -11.8311 XZ= -11.1608 YZ= -6.4400 ZZ= 120.6614 Eigenvalues: 105.9182 112.2571 133.6491 11 C Isotropic = 149.8032 Anisotropy = 20.7367 XX= 154.6964 YX= -4.6222 ZX= 14.0315 XY= -6.7819 YY= 154.8075 ZY= -2.3279 XZ= 4.5850 YZ= -2.8304 ZZ= 139.9056 Eigenvalues: 135.4112 150.3707 163.6276 12 C Isotropic = 140.3075 Anisotropy = 26.6558 XX= 136.3806 YX= -8.8405 ZX= 0.7986 XY= -11.7602 YY= 152.8330 ZY= 6.0366 XZ= 9.3438 YZ= 4.7598 ZZ= 131.7089 Eigenvalues: 124.5495 138.2949 158.0781 13 C Isotropic = 71.3527 Anisotropy = 144.0992 XX= 17.1800 YX= -31.1540 ZX= -5.1805 XY= -26.6842 YY= 155.8473 ZY= 25.3398 XZ= -22.2910 YZ= 24.1961 ZZ= 41.0309 Eigenvalues: 8.7036 37.9358 167.4189 14 C Isotropic = 178.4231 Anisotropy = 21.3196 XX= 177.6164 YX= -1.1688 ZX= 3.9973 XY= 2.3069 YY= 175.8396 ZY= 12.1544 XZ= 4.6487 YZ= 12.8700 ZZ= 181.8134 Eigenvalues: 165.5314 177.1018 192.6362 15 C Isotropic = 21.4401 Anisotropy = 125.4876 XX= -22.6662 YX= -16.6477 ZX= -40.9835 XY= -29.8461 YY= 93.7783 ZY= 21.3836 XZ= -2.9028 YZ= 26.0070 ZZ= -6.7919 Eigenvalues: -38.3324 -2.4459 105.0984 16 C Isotropic = 38.8449 Anisotropy = 88.2759 XX= 50.9557 YX= -3.0529 ZX= -25.5852 XY= -4.4935 YY= 90.9620 ZY= 24.2174 XZ= -23.9630 YZ= 24.9557 ZZ= -25.3831 Eigenvalues: -36.7214 55.5606 97.6955 17 C Isotropic = 65.2252 Anisotropy = 183.1460 XX= 20.0394 YX= -40.5646 ZX= 24.8282 XY= -43.0112 YY= 166.9338 ZY= 48.0359 XZ= 29.4228 YZ= 48.7870 ZZ= 8.7025 Eigenvalues: -33.7111 42.0643 187.3225 18 C Isotropic = 47.1949 Anisotropy = 88.1052 XX= -6.4716 YX= -23.5315 ZX= -6.9183 XY= -18.6257 YY= 100.1492 ZY= 7.0046 XZ= -35.7769 YZ= 4.8638 ZZ= 47.9071 Eigenvalues: -16.6714 52.3244 105.9317 19 C Isotropic = 93.0420 Anisotropy = 114.7177 XX= 63.9224 YX= -25.8263 ZX= 15.5772 XY= -26.0543 YY= 156.6859 ZY= 30.4274 XZ= 14.1157 YZ= 29.9268 ZZ= 58.5177 Eigenvalues: 33.2977 76.3079 169.5205 20 C Isotropic = 86.5365 Anisotropy = 139.0400 XX= 66.1828 YX= -15.7215 ZX= -33.2710 XY= -19.5611 YY= 168.2195 ZY= 29.1821 XZ= -20.3562 YZ= 32.2860 ZZ= 25.2072 Eigenvalues: 9.2937 71.0859 179.2298 21 C Isotropic = 53.9472 Anisotropy = 108.6054 XX= 69.1784 YX= 21.8349 ZX= 51.5420 XY= 20.0698 YY= 69.9675 ZY= 36.0487 XZ= 55.6748 YZ= 26.6447 ZZ= 22.6956 Eigenvalues: -15.3667 50.8575 126.3508 22 C Isotropic = 76.0510 Anisotropy = 117.9606 XX= 35.5247 YX= -18.7892 ZX= -30.9910 XY= -13.2880 YY= 147.8992 ZY= 17.1359 XZ= -46.1384 YZ= 14.9894 ZZ= 44.7292 Eigenvalues: 1.2760 72.1857 154.6914 23 C Isotropic = 34.8516 Anisotropy = 99.0839 XX= -33.7801 YX= -22.6803 ZX= -23.9064 XY= -24.2766 YY= 93.8318 ZY= 8.0401 XZ= -20.7546 YZ= 9.2518 ZZ= 44.5032 Eigenvalues: -42.8212 46.4685 100.9076 24 C Isotropic = 58.4139 Anisotropy = 178.7782 XX= -14.1218 YX= -37.9555 ZX= 13.5006 XY= -37.8913 YY= 152.5467 ZY= 54.5116 XZ= 16.9103 YZ= 50.4935 ZZ= 36.8166 Eigenvalues: -33.8354 31.4776 177.5993 25 C Isotropic = 47.7556 Anisotropy = 113.4650 XX= 80.8656 YX= 23.8462 ZX= 31.5956 XY= 23.1281 YY= 40.0619 ZY= 59.5974 XZ= 29.1220 YZ= 56.3596 ZZ= 22.3392 Eigenvalues: -28.0675 47.9353 123.3989 26 C Isotropic = 72.9584 Anisotropy = 165.6012 XX= 58.2213 YX= -18.2016 ZX= -10.4181 XY= -13.2571 YY= 158.7236 ZY= 63.1669 XZ= -6.5489 YZ= 62.7297 ZZ= 1.9303 Eigenvalues: -20.3148 55.8308 183.3592 27 C Isotropic = 70.6080 Anisotropy = 170.9656 XX= 8.6293 YX= -17.0793 ZX= -39.3843 XY= -16.0349 YY= 165.8555 ZY= 46.3849 XZ= -39.4005 YZ= 43.7106 ZZ= 37.3391 Eigenvalues: -19.8806 47.1195 184.5851 28 C Isotropic = 63.9866 Anisotropy = 176.4253 XX= -7.0944 YX= -15.0457 ZX= -50.7865 XY= -19.0361 YY= 163.7126 ZY= 42.1797 XZ= -38.4145 YZ= 43.9836 ZZ= 35.3416 Eigenvalues: -35.6811 46.0374 181.6035 29 C Isotropic = 63.5415 Anisotropy = 176.9830 XX= 49.5008 YX= -23.7991 ZX= 1.8044 XY= -18.9243 YY= 154.9025 ZY= 67.7411 XZ= -11.0119 YZ= 65.2588 ZZ= -13.7787 Eigenvalues: -36.9253 46.0198 181.5302 30 C Isotropic = 86.0183 Anisotropy = 132.8236 XX= 20.0962 YX= -36.8828 ZX= 28.7981 XY= -37.6253 YY= 155.5761 ZY= 36.2442 XZ= 28.1681 YZ= 36.4826 ZZ= 82.3825 Eigenvalues: -5.5782 89.0656 174.5673 31 C Isotropic = 81.4204 Anisotropy = 314.2358 XX= 216.5575 YX= 79.1868 ZX= -105.6127 XY= 79.2902 YY= -3.2565 ZY= -39.4059 XZ= -105.5102 YZ= -39.4874 ZZ= 30.9604 Eigenvalues: -30.5707 -16.0790 290.9110 32 H Isotropic = 28.0170 Anisotropy = 5.7952 XX= 30.1824 YX= 0.4369 ZX= -1.6478 XY= -1.0519 YY= 24.6432 ZY= -4.4733 XZ= -1.3797 YZ= -2.1991 ZZ= 29.2253 Eigenvalues: 22.7555 29.4150 31.8804 33 H Isotropic = 28.1380 Anisotropy = 9.6760 XX= 31.4391 YX= -3.0627 ZX= 2.3719 XY= -4.1811 YY= 28.9787 ZY= -0.3549 XZ= 3.3334 YZ= 0.1119 ZZ= 23.9964 Eigenvalues: 22.8054 27.0200 34.5887 34 H Isotropic = 26.8186 Anisotropy = 4.2603 XX= 25.9181 YX= -1.3279 ZX= -2.2069 XY= -1.7793 YY= 25.9312 ZY= -0.6096 XZ= -1.7604 YZ= -0.9717 ZZ= 28.6066 Eigenvalues: 23.5761 27.2210 29.6588 35 H Isotropic = 29.6097 Anisotropy = 8.1031 XX= 29.3587 YX= 0.5321 ZX= -4.1405 XY= -0.0707 YY= 27.4630 ZY= 1.7139 XZ= -4.0265 YZ= -0.0960 ZZ= 32.0073 Eigenvalues: 26.0686 27.7487 35.0117 36 H Isotropic = 30.9070 Anisotropy = 7.3343 XX= 33.7057 YX= 0.6763 ZX= 3.3530 XY= -1.3734 YY= 30.7774 ZY= 3.9940 XZ= 3.5291 YZ= 3.2862 ZZ= 28.2380 Eigenvalues: 24.6193 32.3053 35.7966 37 H Isotropic = 30.7266 Anisotropy = 9.8773 XX= 27.6118 YX= -3.0944 ZX= 0.9349 XY= -2.0112 YY= 36.5808 ZY= 0.9488 XZ= 0.8569 YZ= 0.9966 ZZ= 27.9871 Eigenvalues: 26.2157 28.6526 37.3114 38 H Isotropic = 25.8242 Anisotropy = 22.9362 XX= 16.3851 YX= -3.4229 ZX= -2.6457 XY= -4.6910 YY= 39.8062 ZY= -5.2752 XZ= -4.3576 YZ= -2.9276 ZZ= 21.2814 Eigenvalues: 13.4038 22.9539 41.1150 39 H Isotropic = 23.7839 Anisotropy = 10.5259 XX= 26.4421 YX= 1.3154 ZX= 5.5951 XY= 0.0733 YY= 19.6355 ZY= -0.1142 XZ= 4.1810 YZ= -0.0179 ZZ= 25.2741 Eigenvalues: 19.4413 21.1092 30.8012 40 H Isotropic = 24.8142 Anisotropy = 5.6250 XX= 27.8794 YX= 1.6999 ZX= 1.1431 XY= 1.3646 YY= 21.2194 ZY= -1.0647 XZ= 1.3562 YZ= -0.6900 ZZ= 25.3437 Eigenvalues: 20.6086 25.2697 28.5642 41 H Isotropic = 24.7412 Anisotropy = 4.4360 XX= 27.2542 YX= 1.8722 ZX= 0.2304 XY= 1.5126 YY= 21.2366 ZY= -0.9605 XZ= 0.3424 YZ= -0.8983 ZZ= 25.7327 Eigenvalues: 20.6090 25.9160 27.6985 42 H Isotropic = 23.7941 Anisotropy = 7.1321 XX= 23.0315 YX= -3.0742 ZX= -1.9979 XY= -2.2356 YY= 24.8600 ZY= 2.1149 XZ= -2.6003 YZ= 1.9611 ZZ= 23.4910 Eigenvalues: 20.7558 22.0777 28.5489 43 H Isotropic = 23.8352 Anisotropy = 6.6641 XX= 28.0958 YX= 1.5605 ZX= -0.5923 XY= 0.9830 YY= 19.0424 ZY= -1.1937 XZ= 0.6507 YZ= -1.5711 ZZ= 24.3674 Eigenvalues: 18.5431 24.6846 28.2780 44 H Isotropic = 23.9082 Anisotropy = 5.0754 XX= 22.7675 YX= -2.3259 ZX= -1.1410 XY= -1.9337 YY= 26.1477 ZY= -1.4076 XZ= -1.1048 YZ= -1.1921 ZZ= 22.8093 Eigenvalues: 20.5848 23.8479 27.2918 45 H Isotropic = 23.5101 Anisotropy = 9.3159 XX= 29.4855 YX= 1.8055 ZX= 0.0570 XY= 1.2716 YY= 18.3264 ZY= -1.8556 XZ= -0.4455 YZ= -1.6343 ZZ= 22.7184 Eigenvalues: 17.5548 23.2548 29.7207 46 H Isotropic = 22.8653 Anisotropy = 9.9720 XX= 27.1021 YX= 2.2494 ZX= -2.1955 XY= 2.7203 YY= 17.5602 ZY= -3.4270 XZ= -2.4586 YZ= -2.9686 ZZ= 23.9337 Eigenvalues: 16.0361 23.0465 29.5133 47 H Isotropic = 23.7203 Anisotropy = 6.2162 XX= 24.6483 YX= 1.3823 ZX= -1.7694 XY= 1.2599 YY= 20.6144 ZY= -2.4272 XZ= -1.1133 YZ= -2.3403 ZZ= 25.8981 Eigenvalues: 19.5866 23.7098 27.8644 48 H Isotropic = 23.6579 Anisotropy = 7.2425 XX= 28.2773 YX= 0.9977 ZX= 1.0063 XY= 1.2714 YY= 19.8919 ZY= -0.9045 XZ= 0.4019 YZ= -1.0618 ZZ= 22.8046 Eigenvalues: 19.4027 23.0849 28.4863 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 -- -88.99525 -24.79929 -24.78864 -19.22249 -14.51028 Alpha occ. eigenvalues -- -14.44836 -14.41725 -14.41493 -14.40941 -10.36295 Alpha occ. eigenvalues -- -10.35943 -10.34686 -10.33921 -10.33714 -10.32101 Alpha occ. eigenvalues -- -10.31678 -10.31483 -10.31017 -10.30949 -10.29980 Alpha occ. eigenvalues -- -10.29506 -10.28882 -10.28862 -10.28777 -10.28278 Alpha occ. eigenvalues -- -10.28079 -10.28013 -10.27966 -10.27580 -10.27393 Alpha occ. eigenvalues -- -10.25144 -8.05771 -6.02253 -6.01867 -6.01585 Alpha occ. eigenvalues -- -1.31627 -1.30912 -1.18184 -1.11762 -1.06181 Alpha occ. eigenvalues -- -0.99946 -0.99886 -0.96484 -0.96396 -0.93880 Alpha occ. eigenvalues -- -0.90929 -0.89093 -0.88141 -0.85422 -0.84770 Alpha occ. 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3.12351 Alpha virt. eigenvalues -- 3.13498 3.14001 3.16096 3.17616 3.19746 Alpha virt. eigenvalues -- 3.20994 3.25575 3.26185 3.27073 3.27332 Alpha virt. eigenvalues -- 3.31014 3.32679 3.33505 3.37939 3.39137 Alpha virt. eigenvalues -- 3.43434 3.43670 3.46353 3.47892 3.52670 Alpha virt. eigenvalues -- 3.54198 3.54873 3.55335 3.57000 3.59392 Alpha virt. eigenvalues -- 3.61383 3.62867 3.64259 3.85131 3.86290 Alpha virt. eigenvalues -- 3.91606 4.02634 4.08751 4.11552 4.13217 Alpha virt. eigenvalues -- 4.14617 4.15918 4.20049 4.20527 4.21311 Alpha virt. eigenvalues -- 4.23155 4.24818 4.28232 4.34123 4.37865 Alpha virt. eigenvalues -- 4.41758 4.43213 4.47247 4.48860 4.49118 Alpha virt. eigenvalues -- 4.49947 4.54349 4.58645 4.64817 4.70149 Alpha virt. eigenvalues -- 4.70266 4.81865 4.92847 4.97702 5.36017 Alpha virt. eigenvalues -- 5.75959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.366736 -0.000085 -0.000000 0.000011 0.000030 -0.088642 2 F -0.000085 9.091870 -0.000001 0.000016 -0.000420 -0.000001 3 F -0.000000 -0.000001 9.076653 0.000000 -0.000000 -0.000000 4 O 0.000011 0.000016 0.000000 8.229019 -0.005479 0.003418 5 N 0.000030 -0.000420 -0.000000 -0.005479 6.684831 0.000013 6 N -0.088642 -0.000001 -0.000000 0.003418 0.000013 6.867568 7 N -0.000001 -0.000003 -0.000000 -0.019647 0.271929 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.076396 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002103 0.001819 0.000000 0.226714 -0.035161 -0.003013 11 C -0.058877 -0.007640 -0.000000 -0.061294 0.003464 -0.060062 12 C 0.002700 -0.004644 -0.000000 -0.042405 0.240406 -0.003627 13 C -0.000159 -0.061360 0.000023 -0.054545 -0.008154 0.000055 14 C 0.002804 0.000100 -0.000000 -0.003453 -0.000075 -0.006514 15 C 0.308850 0.000012 0.000000 -0.003397 0.000315 0.462402 16 C -0.000072 0.281779 0.003389 0.003137 -0.000314 -0.000000 17 C 0.000004 0.002867 0.003165 -0.006480 0.001039 0.000001 18 C -0.074577 0.000000 -0.000000 0.000327 -0.000004 0.429581 19 C -0.000001 -0.038744 -0.039539 -0.000052 -0.000037 0.000000 20 C -0.000000 -0.000005 -0.042993 0.001008 -0.000001 0.000000 21 C -0.000001 0.000016 0.000000 -0.000217 0.404594 -0.000000 22 C 0.312503 0.000000 0.000000 -0.000011 -0.000000 -0.112269 23 C -0.000000 0.002473 0.298677 -0.000014 0.000014 0.000000 24 C 0.004323 0.000000 -0.000000 0.000016 -0.000000 -0.064406 25 C 0.000000 -0.000000 0.000000 0.000261 -0.107428 -0.000000 26 C 0.000270 0.000000 0.000000 0.000000 0.000000 0.005079 27 C 0.000144 -0.000000 0.000000 -0.000072 0.000000 -0.009724 28 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000113 29 C 0.000017 -0.000000 0.000000 -0.000000 0.000000 0.000829 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 -0.001651 0.015553 0.000000 0.003257 -0.000002 0.003896 33 H -0.001521 0.000158 0.000000 -0.000641 -0.036743 0.002318 34 H 0.001350 0.013661 0.000000 0.003479 -0.032913 0.000157 35 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0.000001 -0.000001 0.000000 0.005575 0.000054 -0.000187 20 C -0.000045 0.000004 0.000000 0.005836 -0.000053 -0.000106 21 C -0.101970 0.517044 0.000000 -0.000944 -0.000032 -0.036495 22 C 0.000000 -0.000000 -0.000000 0.000026 0.002700 -0.000173 23 C 0.000002 -0.000000 0.000000 -0.000163 0.000004 0.000009 24 C 0.000000 0.000000 0.000015 -0.000003 -0.000125 0.000011 25 C 0.475934 0.466893 0.000000 0.000430 0.000008 0.007929 26 C 0.000000 0.000000 -0.000103 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000102 -0.000002 -0.000015 -0.000001 28 C 0.000000 -0.000000 0.000115 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 0.000133 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.102419 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.940886 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.033698 0.377432 -0.004790 33 H 0.000019 -0.000202 -0.000000 -0.035439 -0.010238 0.377618 34 H 0.003896 0.000222 0.000000 -0.024247 -0.002282 0.367436 35 H 0.000001 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-0.000000 36 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 -0.000036 -0.000000 0.000006 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 -0.000114 -0.000000 -0.000000 0.000000 0.000000 43 H 0.496903 -0.000000 0.001776 -0.000011 -0.000001 0.000000 44 H -0.000000 0.527374 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001776 -0.000000 0.572853 -0.000135 -0.004789 0.000015 46 H -0.000011 -0.000000 -0.000135 0.561683 0.000014 -0.004864 47 H -0.000001 0.000000 -0.004789 0.000014 0.556165 -0.000136 48 H 0.000000 0.000000 0.000015 -0.004864 -0.000136 0.558118 Mulliken charges: 1 1 S 0.256078 2 F -0.297124 3 F -0.296250 4 O -0.589757 5 N -0.259026 6 N -0.456864 7 N -0.320607 8 N -0.496456 9 N -0.501688 10 C 0.243749 11 C -0.100800 12 C -0.071938 13 C 0.021255 14 C -0.311527 15 C 0.060224 16 C 0.314064 17 C -0.130128 18 C 0.245452 19 C -0.195545 20 C -0.149037 21 C 0.276416 22 C -0.341614 23 C 0.347477 24 C 0.092044 25 C 0.221207 26 C -0.137877 27 C -0.129629 28 C -0.095241 29 C -0.089087 30 C 0.077250 31 C 0.233097 32 H 0.128102 33 H 0.168104 34 H 0.157428 35 H 0.133855 36 H 0.116748 37 H 0.116976 38 H 0.336786 39 H 0.128581 40 H 0.143255 41 H 0.129995 42 H 0.172946 43 H 0.171610 44 H 0.146591 45 H 0.124703 46 H 0.130835 47 H 0.138346 48 H 0.137019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.256078 2 F -0.297124 3 F -0.296250 4 O -0.252971 5 N -0.259026 6 N -0.456864 7 N -0.320607 8 N -0.496456 9 N -0.501688 10 C 0.243749 11 C 0.027302 12 C 0.253595 13 C 0.021255 14 C 0.056052 15 C 0.060224 16 C 0.314064 17 C -0.001547 18 C 0.245452 19 C -0.052290 20 C -0.019042 21 C 0.449363 22 C -0.170003 23 C 0.347477 24 C 0.092044 25 C 0.367798 26 C -0.013174 27 C 0.001206 28 C 0.043106 29 C 0.047931 30 C 0.077250 31 C 0.233097 Electronic spatial extent (au): = 17401.2041 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1860 Y= -3.2945 Z= 5.5156 Tot= 8.2565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.2859 YY= -190.7302 ZZ= -166.8356 XY= -5.5962 XZ= 25.7418 YZ= -5.9954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3353 YY= 12.2204 ZZ= 36.1149 XY= -5.5962 XZ= 25.7418 YZ= -5.9954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -612.4937 YYY= 7.0106 ZZZ= -36.2421 XYY= 14.5134 XXY= -144.6550 XXZ= 226.6162 XZZ= -28.3102 YZZ= 16.0613 YYZ= -36.2456 XYZ= 24.0100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25684.2838 YYYY= -3042.6751 ZZZZ= -1935.2246 XXXY= -757.8987 XXXZ= 1644.9279 YYYX= 372.1445 YYYZ= 43.2439 ZZZX= 28.3021 ZZZY= 153.5711 XXYY= -3896.8629 XXZZ= -3389.1563 YYZZ= -814.8292 XXYZ= 90.6417 YYXZ= 58.8307 ZZXY= -50.2425 N-N= 3.093823360354D+03 E-N=-1.038808610933D+04 KE= 1.781593136861D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C22H17F2N5 O1S1\JACOL\02-Jul-2023\0\\# CAM-B3LYP/6-31G(d,p) nmr=giao nosymm scrf= (cpcm, solvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_CAM _opt_dmso_NMR\\0,1\S,0,0.749798,-1.737512,2.564754\F,0,-3.544699,-1.10 6298,1.738809\F,0,-7.011416,-1.099227,-1.400906\O,0,-0.865969,0.263093 ,-1.274991\N,0,-2.119851,2.042235,0.700118\N,0,1.542427,-1.025789,0.24 0198\N,0,-1.828365,2.733565,-0.426535\N,0,-3.467528,3.763726,0.717827\ N,0,8.635621,0.981855,-1.647939\C,0,-1.556011,-0.220691,-0.145603\C,0, -0.890735,-1.571525,0.260309\C,0,-1.423463,0.804063,1.004162\C,0,-3.03 4829,-0.459565,-0.480228\C,0,-0.808193,-2.532645,-0.929498\C,0,0.47573 4,-1.395916,0.87409\C,0,-3.959126,-0.888179,0.46816\C,0,-3.520919,-0.2 58638,-1.770995\C,0,2.648668,-0.982003,1.064964\C,0,-5.295044,-1.11097 3,0.194299\C,0,-4.854974,-0.468768,-2.098659\C,0,-3.099139,2.671041,1. 364011\C,0,2.405432,-1.334984,2.361114\C,0,-5.718631,-0.891298,-1.1047 31\C,0,3.945252,-0.568394,0.497577\C,0,-2.664339,3.753095,-0.371846\C, 0,5.124925,-0.624402,1.248512\C,0,4.005954,-0.107242,-0.821566\C,0,6.3 32035,-0.226334,0.702633\C,0,5.208483,0.292457,-1.378582\C,0,6.378726, 0.235334,-0.616756\C,0,7.627392,0.648187,-1.18741\H,0,-1.53456,-2.0120 33,1.025094\H,0,-0.366795,1.031172,1.152133\H,0,-1.84009,0.414399,1.93 1127\H,0,-0.151866,-2.126561,-1.698711\H,0,-1.796528,-2.6987,-1.36212\ H,0,-0.4103,-3.496262,-0.604357\H,0,-1.061431,1.216377,-1.354302\H,0,- 2.822696,0.064198,-2.532606\H,0,-5.975459,-1.44297,0.967815\H,0,-5.224 078,-0.310775,-3.104594\H,0,-3.501384,2.30642,2.298303\H,0,3.091686,-1 .375593,3.193169\H,0,-2.689611,4.510593,-1.142237\H,0,5.10776,-0.98805 6,2.269228\H,0,3.094107,-0.065448,-1.403515\H,0,7.240121,-0.274157,1.2 92174\H,0,5.245504,0.64995,-2.40111\\Version=ES64L-G16RevA.03\HF=-1794 .7775653\RMSD=6.359e-09\Dipole=-2.0403348,-1.2961746,2.1699952\Quadrup ole=-35.9361229,9.0855438,26.8505791,-4.1606176,19.138389,-4.457424\PG =C01 [X(C22H17F2N5O1S1)]\\@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 34 minutes 18.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 49.1 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 2 07:37:11 2023.