Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62929.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= 62931. 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 3-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- # APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ---------------------------------------------------------------- 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=7,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74769 -1.72058 2.57212 F -3.56867 -1.1108 1.74551 F -7.01248 -1.11138 -1.42199 O -0.87088 0.26864 -1.26813 N -2.11639 2.0422 0.70947 N 1.54631 -1.0236 0.23913 N -1.80799 2.73602 -0.40822 N -3.47024 3.7637 0.71649 N 8.64169 0.96949 -1.66393 C -1.5577 -0.21721 -0.14285 C -0.88894 -1.56957 0.26273 C -1.42631 0.80408 1.01195 C -3.03661 -0.4618 -0.47375 C -0.80561 -2.52655 -0.9296 C 0.47507 -1.39009 0.87445 C -3.96862 -0.89278 0.47156 C -3.5179 -0.26398 -1.77026 C 2.64826 -0.97421 1.06373 C -5.30512 -1.11798 0.18532 C -4.85077 -0.47682 -2.10909 C -3.10894 2.66676 1.36316 C 2.4008 -1.32053 2.36978 C -5.72394 -0.90068 -1.11921 C 3.94281 -0.5663 0.49853 C -2.6501 3.75635 -0.35995 C 5.12369 -0.59764 1.25611 C 4.00772 -0.13183 -0.83385 C 6.3321 -0.20361 0.70582 C 5.2114 0.26391 -1.39542 C 6.38352 0.23131 -0.62708 C 7.62824 0.63815 -1.19905 H -1.53296 -2.01262 1.02863 H -0.36652 1.02641 1.16074 H -1.84449 0.41259 1.9392 H -0.14843 -2.11641 -1.69768 H -1.79587 -2.68992 -1.36245 H -0.40719 -3.49215 -0.60735 H -1.05895 1.22556 -1.3306 H -2.81191 0.05912 -2.52691 H -5.99124 -1.45071 0.95494 H -5.21134 -0.31993 -3.1194 H -3.52414 2.29719 2.29049 H 3.08384 -1.35803 3.2063 H -2.66335 4.5175 -1.12802 H 5.10609 -0.93887 2.28591 H 3.09601 -0.10861 -1.42012 H 7.23927 -0.23275 1.2999 H 5.25067 0.59978 -2.42627 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572117 2 9 0 -3.568667 -1.110803 1.745509 3 9 0 -7.012475 -1.111378 -1.421993 4 8 0 -0.870879 0.268643 -1.268132 5 7 0 -2.116387 2.042196 0.709474 6 7 0 1.546306 -1.023601 0.239125 7 7 0 -1.807991 2.736019 -0.408223 8 7 0 -3.470244 3.763702 0.716486 9 7 0 8.641688 0.969494 -1.663931 10 6 0 -1.557701 -0.217208 -0.142853 11 6 0 -0.888935 -1.569571 0.262730 12 6 0 -1.426312 0.804076 1.011954 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805614 -2.526550 -0.929602 15 6 0 0.475068 -1.390088 0.874453 16 6 0 -3.968622 -0.892784 0.471564 17 6 0 -3.517897 -0.263979 -1.770261 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117979 0.185323 20 6 0 -4.850770 -0.476822 -2.109095 21 6 0 -3.108935 2.666759 1.363164 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650095 3.756352 -0.359949 26 6 0 5.123693 -0.597641 1.256105 27 6 0 4.007718 -0.131830 -0.833851 28 6 0 6.332098 -0.203606 0.705823 29 6 0 5.211399 0.263912 -1.395421 30 6 0 6.383521 0.231310 -0.627076 31 6 0 7.628241 0.638146 -1.199055 32 1 0 -1.532961 -2.012619 1.028634 33 1 0 -0.366518 1.026407 1.160744 34 1 0 -1.844485 0.412593 1.939199 35 1 0 -0.148426 -2.116413 -1.697684 36 1 0 -1.795874 -2.689923 -1.362447 37 1 0 -0.407190 -3.492151 -0.607349 38 1 0 -1.058950 1.225561 -1.330600 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450708 0.954938 41 1 0 -5.211341 -0.319926 -3.119402 42 1 0 -3.524143 2.297189 2.290491 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663352 4.517496 -1.128018 45 1 0 5.106090 -0.938873 2.285913 46 1 0 3.096013 -0.108607 -1.420120 47 1 0 7.239272 -0.232748 1.299903 48 1 0 5.250669 0.599778 -2.426268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296613 0.000000 5 N 5.082411 3.622691 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718931 3.128019 4.799548 7 N 5.939298 4.747271 6.551095 2.775890 1.351201 8 N 7.163222 4.982908 6.394286 4.786527 2.190105 9 N 9.353918 12.846972 15.793713 9.546559 11.068872 10 C 3.866011 2.899725 5.673649 1.405001 2.478608 11 C 2.834541 3.096783 6.367572 2.392257 3.840713 12 C 3.678901 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419707 2.918364 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836750 3.025497 4.303886 16 C 5.228882 1.352935 3.591432 3.737842 3.478719 17 C 6.258850 3.616673 3.612679 2.746366 3.664936 18 C 2.538598 6.255693 9.976345 4.400750 5.650316 19 C 6.534257 2.334420 2.344900 4.868037 4.519899 20 C 7.402937 4.111410 2.355364 4.135513 4.665472 21 C 5.965226 3.824594 6.104838 4.205184 1.342587 22 C 1.712817 6.005682 10.150418 5.144291 5.871075 23 C 7.495344 3.591095 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135703 5.195176 6.600200 25 C 7.080876 5.382000 6.622167 4.019269 2.089699 26 C 4.705557 8.721237 12.438758 6.561792 7.725691 27 C 4.975190 8.063070 11.079263 4.914233 6.679289 28 C 6.080284 9.996454 13.543607 7.483475 8.741884 29 C 6.293191 9.425754 12.301025 6.083612 7.828750 30 C 6.768108 10.318744 13.486564 7.282765 8.792844 31 C 8.193124 11.708972 14.746562 8.507429 10.028540 32 H 2.769297 2.339077 6.069834 3.304186 4.108987 33 H 3.283200 3.894018 7.443749 2.593844 2.073044 34 H 3.416199 2.308908 6.350450 3.354937 2.059553 35 H 4.380743 4.956297 6.942713 2.528823 5.192428 36 H 4.784365 3.910985 5.450530 3.101229 5.175764 37 H 3.818535 4.604530 7.068346 3.846455 5.940065 38 H 5.212958 4.606487 6.396413 0.977223 2.438641 39 H 6.468245 4.493884 4.498411 2.322932 3.858824 40 H 6.935515 2.570879 2.609187 5.840920 5.222561 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451579 6.129382 4.880431 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696121 44 H 8.014978 6.383925 7.119376 4.613604 3.130920 45 H 4.437185 8.693274 12.674302 7.057867 7.970954 46 H 4.904185 7.446043 10.158104 3.987687 6.027457 47 H 6.780323 10.852700 14.535921 8.521781 9.646364 48 H 7.116511 9.905074 12.422613 6.238933 8.135537 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672076 12.655942 0.000000 10 C 3.229711 2.975671 4.499325 10.380245 0.000000 11 C 2.495804 4.453420 5.942462 10.049460 1.562252 12 C 3.574091 2.427959 3.608926 10.418846 1.547211 13 C 4.671930 3.426349 4.411304 11.825725 1.535087 14 C 3.025939 5.382493 7.026886 10.100152 2.552973 15 C 1.298270 4.886960 6.492457 8.871567 2.557872 16 C 5.521374 4.313996 4.689481 12.924718 2.578071 17 C 5.500983 3.711996 4.733751 12.222449 2.548139 18 C 1.377213 5.982526 7.746257 6.865803 4.440609 19 C 6.852291 5.237894 5.242111 14.222899 3.868109 20 C 6.836350 4.740656 5.279375 13.577055 3.844192 21 C 6.045948 2.198878 1.323639 12.252394 3.604397 22 C 2.314735 6.472002 7.940527 7.775841 4.816674 23 C 7.397073 5.391264 5.495940 14.497089 4.333354 24 C 2.453502 6.693223 8.587771 5.395767 5.548775 25 C 6.388789 1.323839 1.353296 11.703474 4.126698 26 C 3.743446 7.869658 9.652370 4.833095 6.836873 27 C 2.829325 6.498322 8.573134 4.834835 5.608802 28 C 4.877910 8.726027 10.574760 3.510855 7.935324 29 C 4.214539 7.507177 9.595812 3.512382 6.900806 30 C 5.071859 8.568683 10.553655 2.592162 7.968604 31 C 6.466815 9.698915 11.688232 1.163175 9.285942 32 H 3.329169 4.968879 6.100523 10.939213 2.143944 33 H 2.951408 2.731717 4.162123 9.440858 2.159829 34 H 4.055905 3.303033 3.920211 11.101915 2.194045 35 H 2.795994 5.288002 7.172060 9.316119 2.830289 36 H 4.063475 5.509223 6.983892 11.064580 2.767391 37 H 3.259817 6.386861 7.986379 10.144202 3.502097 38 H 3.782873 1.921803 4.055497 9.709740 1.934187 39 H 5.274207 3.558435 4.967589 11.522080 2.707975 40 H 7.583500 6.073425 5.796755 15.061160 4.731064 41 H 7.578961 5.317150 5.866982 13.988832 4.713754 42 H 6.398844 3.228127 2.151989 12.861091 4.013758 43 H 3.358569 7.331850 8.682588 7.747658 5.836284 44 H 7.091830 2.103190 2.149762 11.860837 4.960891 45 H 4.107138 8.280563 9.906100 5.634145 7.129223 46 H 2.447836 5.758914 7.916792 5.654755 4.827034 47 H 5.844704 9.673895 11.445773 3.492344 8.914512 48 H 4.843757 7.645961 9.794980 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530382 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160083 3.103981 1.395713 3.825843 4.489545 17 C 3.570583 3.640905 1.397034 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442488 4.685710 6.172533 21 C 4.907733 2.534592 3.628691 6.126379 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439112 23 C 5.072915 5.090938 2.798388 5.183567 6.530079 24 C 4.940442 5.564983 7.047596 5.331954 3.584022 25 C 5.644012 3.477887 4.237355 6.572783 6.146238 26 C 6.171154 6.702760 8.342746 6.607169 4.731104 27 C 5.219847 5.814774 7.061240 5.376990 4.120817 28 C 7.362439 7.829564 9.446203 7.682292 5.978376 29 C 6.582188 7.081415 8.331014 6.648918 5.506439 30 C 7.544769 8.000498 9.446840 7.705905 6.308196 31 C 8.919255 9.322072 10.745929 9.012093 7.718876 32 H 1.094381 2.818763 2.631189 2.151243 2.107960 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766333 1.089913 2.829853 4.236488 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240564 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737247 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150421 5.091749 3.427675 5.621360 6.467097 41 H 5.628821 5.714711 3.427688 5.392109 7.030745 42 H 5.099801 2.874881 3.935832 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491157 4.460856 5.035951 7.287602 6.982773 45 H 6.358567 6.879907 8.610860 6.914369 4.862322 46 H 4.565765 5.215304 6.215257 4.616248 3.711686 47 H 8.302444 8.732140 10.430344 8.657506 6.875674 48 H 7.044964 7.513001 8.580109 6.978001 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371567 0.000000 18 C 6.643827 6.823301 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309852 6.818477 4.531534 4.997267 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803910 1.470274 9.269672 9.172504 25 C 4.903508 4.348002 7.244146 5.577240 5.081559 26 C 9.130871 9.162276 2.511289 10.496549 10.527539 27 C 8.118199 7.584801 2.481638 9.420203 8.956454 28 C 10.326407 10.156625 3.780552 11.684688 11.534945 29 C 9.439087 8.753273 3.761652 10.724068 10.114606 30 C 10.470791 9.979492 4.273669 11.794278 11.353727 31 C 11.816173 11.197165 5.702636 13.125258 12.561729 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619499 5.471715 5.749788 34 H 2.893081 4.125306 4.782724 4.170702 5.120302 35 H 4.560351 3.845792 4.092858 5.579796 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539225 4.631410 4.297478 5.500434 5.576097 38 H 4.025093 2.908342 4.931046 5.081358 4.228719 39 H 3.351862 1.084130 6.616185 3.867548 2.149133 40 H 2.153121 3.866844 8.653320 1.083410 3.411368 41 H 3.842857 2.165886 8.927486 3.401013 1.084135 42 H 3.698917 4.800971 7.092643 4.389419 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790814 4.899513 7.948321 6.361006 5.539903 45 H 9.254425 9.554119 2.745160 10.622520 10.893514 46 H 7.355438 6.624994 2.668191 8.612513 7.985088 47 H 11.257828 11.186759 4.656492 12.624888 12.563835 48 H 9.778573 8.835393 4.629257 11.008899 10.163599 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805600 2.539339 9.806888 0.000000 25 C 2.089705 7.664052 5.631423 7.930240 0.000000 26 C 8.856858 3.029354 11.108786 1.403345 9.055422 27 C 7.956490 3.776033 9.766154 1.402930 7.724572 28 C 9.889600 4.412638 12.213302 2.425529 9.874053 29 C 9.089083 4.958492 11.000647 2.426026 8.664435 30 C 9.999959 5.220288 12.170220 2.803607 9.700696 31 C 11.223510 6.625641 13.440801 4.232593 10.773648 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824648 6.133011 4.641721 3.870379 34 H 2.648002 4.605601 5.111625 6.043722 4.137126 35 H 6.404072 4.865819 5.735767 4.895352 6.522059 36 H 6.152002 5.780724 4.323226 6.395746 6.579450 37 H 7.008175 4.632925 5.936799 5.357811 7.591615 38 H 3.679111 5.669677 5.131055 5.619084 3.143057 39 H 4.692620 7.283769 3.373841 7.427697 4.288521 40 H 5.042607 8.511468 2.162420 9.983787 6.325004 41 H 5.782196 9.438059 2.144950 9.846252 5.548928 42 H 1.081164 6.942560 5.166382 8.195493 3.149277 43 H 7.612263 1.080614 9.823249 2.949018 8.470717 44 H 3.135245 8.483088 6.222852 8.493057 1.081409 45 H 9.018796 2.733367 11.352792 2.164893 9.444794 46 H 7.345114 4.039232 8.860560 2.146571 7.005685 47 H 10.746931 5.073335 13.203906 3.408825 10.792016 48 H 9.408251 5.900117 11.153558 3.409495 8.755324 26 27 28 29 30 26 C 0.000000 27 C 2.414601 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789365 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726172 4.945085 6.825785 6.182923 7.027909 34 H 7.074086 6.498806 8.292010 7.805594 8.620830 35 H 6.231114 4.685969 7.171671 5.872396 7.023129 36 H 7.688619 6.364349 8.747768 7.604479 8.716471 37 H 6.514700 5.552880 7.612946 6.804235 7.744566 38 H 6.945515 5.268813 7.798534 6.343993 7.541476 39 H 8.815684 7.029238 9.702186 8.105284 9.391214 40 H 11.151693 10.242971 12.388788 11.574252 12.588358 41 H 11.226536 9.500009 12.161285 10.580477 11.872505 42 H 9.177966 8.508265 10.291289 9.696899 10.532894 43 H 2.922748 4.322030 4.258669 5.322880 5.301762 44 H 9.617003 8.136703 10.323270 8.954116 10.023385 45 H 1.085013 3.404507 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084779 3.409356 2.158914 48 H 3.874249 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344793 3.257871 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265154 3.059497 4.253880 4.743354 0.000000 36 H 9.995833 2.499026 4.713880 4.530876 1.776340 37 H 9.054149 2.476452 4.852337 4.878294 1.774386 38 H 8.708022 4.034412 2.593438 3.459706 3.483187 39 H 10.540168 4.309260 4.529279 4.583339 3.537612 40 H 13.946088 4.494159 6.149471 4.651480 6.451208 41 H 13.017700 5.796714 6.603376 6.120600 5.557136 42 H 11.802755 4.912386 3.586337 2.548796 6.839656 43 H 6.636525 5.146413 4.666349 5.387860 5.922141 44 H 10.998695 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841833 5.922649 7.089229 6.698178 46 H 4.598652 5.572168 4.465225 5.997099 3.825534 47 H 2.674798 8.955088 7.710569 9.129064 8.192179 48 H 2.675887 8.048516 6.678432 8.332680 6.087590 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698822 2.421693 0.000000 40 H 4.950460 6.147348 6.059177 4.950864 0.000000 41 H 4.513224 6.281185 4.778148 2.500402 4.299670 42 H 6.418891 7.185355 4.509752 5.359440 4.681562 43 H 6.816084 5.593361 6.664917 8.344931 9.350635 44 H 7.263220 8.337614 3.667694 4.675047 7.143741 45 H 8.000863 6.729521 7.468043 9.319546 11.188579 46 H 5.531462 4.937752 4.364829 6.013038 9.487907 47 H 9.734458 8.528171 8.826477 10.758991 13.290936 48 H 7.849052 7.215519 6.434546 8.081309 11.917116 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818807 4.166165 9.291843 0.000000 45 H 11.664043 9.216997 2.261040 10.089158 0.000000 46 H 8.482001 7.961341 4.792179 7.392999 4.297026 47 H 13.211950 11.101034 4.708315 11.248181 2.453832 48 H 10.525205 10.105758 6.344604 8.925564 4.959133 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304880 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): 0.2740330 0.0625452 0.0595600 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 3091.5795786036 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0073 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 0.13453764D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) 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= 1.67D+02 2.99D+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= 6.66D-01 2.82D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.87D-03 8.77D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 4.76D-06 7.00D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 2.43D-08 5.26D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 8.66D-11 2.15D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 3.71D-13 1.69D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 258.9014 Anisotropy = 163.5905 XX= 179.8462 YX= -55.6805 ZX= 94.5185 XY= -58.1416 YY= 318.8796 ZY= 25.6755 XZ= 165.2962 YZ= 47.0294 ZZ= 277.9785 Eigenvalues: 71.6265 337.1161 367.9617 2 F Isotropic = 300.4540 Anisotropy = 136.3660 XX= 236.1713 YX= -31.5684 ZX= -0.5500 XY= -30.8450 YY= 378.0080 ZY= 29.1444 XZ= 10.9541 YZ= 27.2261 ZZ= 287.1827 Eigenvalues: 227.4620 282.5353 391.3647 3 F Isotropic = 297.9504 Anisotropy = 122.5601 XX= 298.1567 YX= -20.2536 ZX= 11.6507 XY= -20.8698 YY= 366.3061 ZY= 37.3143 XZ= 12.2643 YZ= 38.3583 ZZ= 229.3883 Eigenvalues: 216.1457 298.0483 379.6571 4 O Isotropic = 283.1072 Anisotropy = 29.0288 XX= 284.6613 YX= 12.5542 ZX= -11.9602 XY= -0.3793 YY= 299.4663 ZY= 1.9817 XZ= 5.5138 YZ= 11.7878 ZZ= 265.1942 Eigenvalues: 262.9710 283.8909 302.4598 5 N Isotropic = 47.8573 Anisotropy = 141.6493 XX= 79.5062 YX= 61.8316 ZX= 15.5106 XY= 69.8367 YY= -2.5374 ZY= 57.8876 XZ= 13.3785 YZ= 59.9390 ZZ= 66.6030 Eigenvalues: -56.5581 57.8398 142.2902 6 N Isotropic = -48.3292 Anisotropy = 410.5649 XX= -282.1873 YX= -95.2965 ZX= -71.3827 XY= -84.5008 YY= 197.5889 ZY= 44.5048 XZ= -31.9591 YZ= 52.5942 ZZ= -60.3893 Eigenvalues: -305.9164 -64.4520 225.3807 7 N Isotropic = -11.9994 Anisotropy = 287.6347 XX= 64.0253 YX= 55.0173 ZX= 102.1863 XY= 77.8685 YY= -39.7691 ZY= 123.4818 XZ= 79.7655 YZ= 121.6969 ZZ= -60.2542 Eigenvalues: -175.5624 -40.1928 179.7571 8 N Isotropic = 12.8310 Anisotropy = 343.6604 XX= 74.5248 YX= 105.8341 ZX= 113.6272 XY= 85.9781 YY= 7.5996 ZY= 127.8122 XZ= 123.5275 YZ= 116.6607 ZZ= -43.6315 Eigenvalues: -150.1331 -53.3119 241.9379 9 N Isotropic = -3.3854 Anisotropy = 369.7595 XX= 156.6356 YX= 92.6139 ZX= -122.7123 XY= 92.5193 YY= -108.2229 ZY= -47.7021 XZ= -122.7663 YZ= -48.2447 ZZ= -58.5690 Eigenvalues: -140.1425 -113.1347 243.1209 10 C Isotropic = 116.6583 Anisotropy = 23.7942 XX= 117.6774 YX= 3.6322 ZX= -8.3879 XY= 3.0441 YY= 112.8718 ZY= -12.1459 XZ= -10.7899 YZ= -6.3816 ZZ= 119.4256 Eigenvalues: 105.3059 112.1479 132.5211 11 C Isotropic = 149.0708 Anisotropy = 21.1610 XX= 154.1060 YX= -4.6533 ZX= 14.4567 XY= -6.8631 YY= 154.2166 ZY= -2.2218 XZ= 5.0976 YZ= -2.4516 ZZ= 138.8898 Eigenvalues: 134.0994 149.9349 163.1781 12 C Isotropic = 140.5271 Anisotropy = 26.8490 XX= 136.6343 YX= -8.4228 ZX= 1.2475 XY= -11.6352 YY= 153.4197 ZY= 6.4381 XZ= 9.9394 YZ= 5.0230 ZZ= 131.5273 Eigenvalues: 124.1208 139.0341 158.4264 13 C Isotropic = 73.5280 Anisotropy = 140.2792 XX= 22.5737 YX= -30.6446 ZX= -4.2567 XY= -26.1512 YY= 155.7852 ZY= 24.3123 XZ= -21.9622 YZ= 23.5352 ZZ= 42.2252 Eigenvalues: 14.0225 39.5141 167.0475 14 C Isotropic = 178.3397 Anisotropy = 21.9474 XX= 177.4087 YX= -0.8411 ZX= 3.7305 XY= 2.6124 YY= 175.5004 ZY= 12.3171 XZ= 4.3616 YZ= 13.3669 ZZ= 182.1099 Eigenvalues: 165.2722 176.7756 192.9713 15 C Isotropic = 25.8391 Anisotropy = 112.7718 XX= -11.4084 YX= -14.3417 ZX= -38.1505 XY= -27.3382 YY= 90.7852 ZY= 19.3826 XZ= -1.7718 YZ= 23.5357 ZZ= -1.8596 Eigenvalues: -27.2558 3.7527 101.0203 16 C Isotropic = 40.6564 Anisotropy = 84.3745 XX= 52.1394 YX= -3.2796 ZX= -23.7321 XY= -4.8261 YY= 90.4104 ZY= 23.0621 XZ= -21.3756 YZ= 23.8604 ZZ= -20.5805 Eigenvalues: -30.8407 55.9039 96.9061 17 C Isotropic = 66.9578 Anisotropy = 179.9886 XX= 22.3285 YX= -40.1624 ZX= 23.4103 XY= -42.4497 YY= 166.9696 ZY= 46.7328 XZ= 28.4050 YZ= 47.4412 ZZ= 11.5754 Eigenvalues: -29.4612 43.3845 186.9502 18 C Isotropic = 47.3790 Anisotropy = 83.1094 XX= -0.7584 YX= -21.5610 ZX= -7.2300 XY= -16.7255 YY= 97.4855 ZY= 7.0371 XZ= -34.0507 YZ= 4.6974 ZZ= 45.4098 Eigenvalues: -10.9901 50.3417 102.7852 19 C Isotropic = 94.4238 Anisotropy = 112.8875 XX= 65.5331 YX= -25.6134 ZX= 14.6397 XY= -25.8259 YY= 157.0839 ZY= 29.5890 XZ= 13.2306 YZ= 29.0400 ZZ= 60.6545 Eigenvalues: 36.3538 77.2356 169.6822 20 C Isotropic = 87.9279 Anisotropy = 136.8620 XX= 67.4326 YX= -16.2212 ZX= -32.0161 XY= -20.0790 YY= 168.2625 ZY= 28.3002 XZ= -18.9887 YZ= 31.4164 ZZ= 28.0887 Eigenvalues: 13.0703 71.5442 179.1693 21 C Isotropic = 56.7124 Anisotropy = 102.5599 XX= 69.4913 YX= 19.3446 ZX= 49.9352 XY= 17.7501 YY= 72.1986 ZY= 34.8705 XZ= 54.3767 YZ= 24.7312 ZZ= 28.4473 Eigenvalues: -9.8344 54.8859 125.0857 22 C Isotropic = 78.2294 Anisotropy = 112.5807 XX= 41.3925 YX= -17.7611 ZX= -29.2593 XY= -13.0713 YY= 146.7692 ZY= 16.6602 XZ= -43.1902 YZ= 14.2078 ZZ= 46.5265 Eigenvalues: 7.6396 73.7653 153.2832 23 C Isotropic = 36.4307 Anisotropy = 95.4740 XX= -28.1571 YX= -22.1085 ZX= -22.5959 XY= -23.5906 YY= 93.1216 ZY= 7.9130 XZ= -20.1202 YZ= 9.0271 ZZ= 44.3276 Eigenvalues: -37.0531 46.2651 100.0800 24 C Isotropic = 61.4254 Anisotropy = 172.4264 XX= -6.9938 YX= -36.9120 ZX= 11.7797 XY= -36.9965 YY= 154.0790 ZY= 49.5989 XZ= 14.8425 YZ= 46.3765 ZZ= 37.1911 Eigenvalues: -25.4086 33.3085 176.3763 25 C Isotropic = 49.3257 Anisotropy = 109.2991 XX= 79.9626 YX= 22.3627 ZX= 31.3290 XY= 21.7862 YY= 40.8711 ZY= 57.9108 XZ= 28.3769 YZ= 54.5451 ZZ= 27.1435 Eigenvalues: -23.2879 49.0733 122.1918 26 C Isotropic = 74.5580 Anisotropy = 162.2515 XX= 59.5084 YX= -18.8996 ZX= -10.5053 XY= -14.5709 YY= 161.1217 ZY= 57.8504 XZ= -7.6413 YZ= 57.3371 ZZ= 3.0437 Eigenvalues: -15.8753 56.8235 182.7257 27 C Isotropic = 71.3820 Anisotropy = 168.5323 XX= 12.1100 YX= -19.0417 ZX= -37.5022 XY= -18.2591 YY= 166.6704 ZY= 43.0474 XZ= -37.2418 YZ= 40.6796 ZZ= 35.3655 Eigenvalues: -16.0119 46.4210 183.7368 28 C Isotropic = 65.8047 Anisotropy = 173.0479 XX= -2.9201 YX= -17.2803 ZX= -49.0378 XY= -21.1656 YY= 164.9992 ZY= 38.4943 XZ= -35.8656 YZ= 40.4322 ZZ= 35.3350 Eigenvalues: -30.5133 46.7575 181.1699 29 C Isotropic = 65.0373 Anisotropy = 174.0069 XX= 49.9215 YX= -24.7758 ZX= 2.7224 XY= -19.8627 YY= 157.4574 ZY= 62.4863 XZ= -11.0992 YZ= 59.7331 ZZ= -12.2669 Eigenvalues: -32.0832 46.1533 181.0419 30 C Isotropic = 87.5862 Anisotropy = 130.4286 XX= 24.8033 YX= -35.5512 ZX= 26.2815 XY= -36.1819 YY= 157.1097 ZY= 34.1404 XZ= 25.6652 YZ= 34.4529 ZZ= 80.8456 Eigenvalues: 0.7849 87.4351 174.5386 31 C Isotropic = 80.7777 Anisotropy = 310.9038 XX= 214.6011 YX= 77.6023 ZX= -105.0341 XY= 77.6726 YY= -3.8189 ZY= -38.5311 XZ= -104.8571 YZ= -38.6106 ZZ= 31.5511 Eigenvalues: -30.1201 -15.5936 288.0469 32 H Isotropic = 27.9072 Anisotropy = 5.7816 XX= 30.0650 YX= 0.5388 ZX= -1.6247 XY= -0.9735 YY= 24.5702 ZY= -4.4923 XZ= -1.3393 YZ= -2.1772 ZZ= 29.0864 Eigenvalues: 22.6917 29.2683 31.7616 33 H Isotropic = 27.9988 Anisotropy = 9.8643 XX= 31.3784 YX= -3.0882 ZX= 2.4213 XY= -4.2750 YY= 28.7795 ZY= -0.3916 XZ= 3.4369 YZ= 0.0608 ZZ= 23.8385 Eigenvalues: 22.6140 26.8073 34.5750 34 H Isotropic = 26.7319 Anisotropy = 4.2586 XX= 25.8709 YX= -1.3986 ZX= -2.2085 XY= -1.8522 YY= 25.8236 ZY= -0.6239 XZ= -1.7667 YZ= -0.9599 ZZ= 28.5011 Eigenvalues: 23.4355 27.1891 29.5709 35 H Isotropic = 29.4457 Anisotropy = 8.2778 XX= 29.2248 YX= 0.5318 ZX= -4.2380 XY= -0.0613 YY= 27.2208 ZY= 1.6868 XZ= -4.0842 YZ= -0.0303 ZZ= 31.8915 Eigenvalues: 25.8463 27.5266 34.9642 36 H Isotropic = 30.8018 Anisotropy = 7.4012 XX= 33.6141 YX= 0.6981 ZX= 3.4280 XY= -1.4496 YY= 30.6510 ZY= 4.0422 XZ= 3.5322 YZ= 3.3464 ZZ= 28.1404 Eigenvalues: 24.4427 32.2268 35.7360 37 H Isotropic = 30.6264 Anisotropy = 9.9350 XX= 27.5310 YX= -3.1049 ZX= 0.8962 XY= -2.0463 YY= 36.4931 ZY= 1.0650 XZ= 0.8133 YZ= 1.0495 ZZ= 27.8551 Eigenvalues: 26.1228 28.5066 37.2497 38 H Isotropic = 25.7408 Anisotropy = 23.0514 XX= 16.0476 YX= -3.2012 ZX= -2.7227 XY= -4.4935 YY= 39.9939 ZY= -5.0607 XZ= -4.6063 YZ= -2.4389 ZZ= 21.1810 Eigenvalues: 13.1458 22.9683 41.1084 39 H Isotropic = 23.6758 Anisotropy = 10.4849 XX= 26.2745 YX= 1.3682 ZX= 5.5637 XY= 0.0670 YY= 19.5346 ZY= -0.1347 XZ= 4.1724 YZ= 0.0389 ZZ= 25.2182 Eigenvalues: 19.3370 21.0246 30.6657 40 H Isotropic = 24.7778 Anisotropy = 5.5370 XX= 27.8157 YX= 1.7379 ZX= 1.0614 XY= 1.4083 YY= 21.1881 ZY= -1.0658 XZ= 1.2673 YZ= -0.6830 ZZ= 25.3297 Eigenvalues: 20.5688 25.2955 28.4691 41 H Isotropic = 24.6672 Anisotropy = 4.2986 XX= 27.0866 YX= 1.8519 ZX= 0.2859 XY= 1.4854 YY= 21.1681 ZY= -0.9446 XZ= 0.4319 YZ= -0.8653 ZZ= 25.7470 Eigenvalues: 20.5503 25.9184 27.5330 42 H Isotropic = 23.7619 Anisotropy = 7.0964 XX= 23.0656 YX= -3.0290 ZX= -2.0135 XY= -2.1305 YY= 24.7435 ZY= 2.1436 XZ= -2.6804 YZ= 1.9800 ZZ= 23.4765 Eigenvalues: 20.7697 22.0231 28.4928 43 H Isotropic = 23.7678 Anisotropy = 6.6101 XX= 27.9959 YX= 1.5315 ZX= -0.4127 XY= 1.0340 YY= 18.9457 ZY= -1.1857 XZ= 0.7228 YZ= -1.5251 ZZ= 24.3617 Eigenvalues: 18.4526 24.6762 28.1745 44 H Isotropic = 23.7971 Anisotropy = 5.0829 XX= 22.6643 YX= -2.2699 ZX= -1.1379 XY= -1.9023 YY= 26.0497 ZY= -1.4387 XZ= -1.0556 YZ= -1.2894 ZZ= 22.6774 Eigenvalues: 20.4876 23.7181 27.1857 45 H Isotropic = 23.4698 Anisotropy = 9.1045 XX= 29.2873 YX= 1.8303 ZX= 0.0558 XY= 1.3743 YY= 18.3405 ZY= -1.7452 XZ= -0.3572 YZ= -1.5561 ZZ= 22.7816 Eigenvalues: 17.6071 23.2628 29.5395 46 H Isotropic = 22.7082 Anisotropy = 9.8605 XX= 26.9502 YX= 2.1978 ZX= -2.1311 XY= 2.6254 YY= 17.2760 ZY= -3.2490 XZ= -2.4811 YZ= -2.8454 ZZ= 23.8984 Eigenvalues: 15.8901 22.9526 29.2819 47 H Isotropic = 23.6651 Anisotropy = 5.9720 XX= 24.6172 YX= 1.3366 ZX= -1.7114 XY= 1.2139 YY= 20.5173 ZY= -2.2637 XZ= -0.9993 YZ= -2.1717 ZZ= 25.8606 Eigenvalues: 19.5981 23.7507 27.6464 48 H Isotropic = 23.5766 Anisotropy = 7.0040 XX= 28.0254 YX= 1.0182 ZX= 1.0296 XY= 1.2946 YY= 19.8518 ZY= -0.8356 XZ= 0.3623 YZ= -1.0064 ZZ= 22.8525 Eigenvalues: 19.3945 23.0893 28.2459 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01255 -24.77722 -24.76621 -19.19471 -14.47714 Alpha occ. eigenvalues -- -14.41281 -14.38208 -14.37594 -14.37436 -10.31652 Alpha occ. eigenvalues -- -10.31245 -10.30215 -10.29243 -10.28930 -10.27118 Alpha occ. eigenvalues -- -10.27071 -10.26579 -10.26382 -10.26115 -10.25710 Alpha occ. eigenvalues -- -10.25027 -10.24515 -10.24255 -10.24127 -10.23868 Alpha occ. eigenvalues -- -10.23553 -10.23478 -10.23368 -10.23043 -10.22807 Alpha occ. eigenvalues -- -10.20416 -8.02902 -5.97544 -5.97180 -5.96916 Alpha occ. eigenvalues -- -1.26230 -1.25501 -1.12166 -1.05943 -1.00083 Alpha occ. eigenvalues -- -0.93928 -0.93108 -0.89997 -0.89861 -0.87677 Alpha occ. eigenvalues -- -0.84624 -0.82962 -0.81813 -0.79135 -0.78434 Alpha occ. 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3.04467 3.05419 Alpha virt. eigenvalues -- 3.05961 3.07203 3.09024 3.10779 3.13181 Alpha virt. eigenvalues -- 3.14197 3.18485 3.19126 3.19967 3.20248 Alpha virt. eigenvalues -- 3.24389 3.26150 3.27160 3.31153 3.32293 Alpha virt. eigenvalues -- 3.36126 3.36885 3.39491 3.40859 3.46076 Alpha virt. eigenvalues -- 3.47294 3.48132 3.48542 3.50437 3.52591 Alpha virt. eigenvalues -- 3.54882 3.56736 3.57610 3.78697 3.79972 Alpha virt. eigenvalues -- 3.84418 3.97295 4.03334 4.06767 4.07933 Alpha virt. eigenvalues -- 4.09271 4.10862 4.14831 4.15450 4.16402 Alpha virt. eigenvalues -- 4.18093 4.19769 4.23173 4.29334 4.32774 Alpha virt. eigenvalues -- 4.36672 4.37903 4.42103 4.43502 4.43849 Alpha virt. eigenvalues -- 4.44789 4.49034 4.53525 4.59877 4.64792 Alpha virt. eigenvalues -- 4.64922 4.76582 4.87328 4.91824 5.32052 Alpha virt. eigenvalues -- 5.70817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.347492 -0.000066 -0.000000 0.000004 0.000013 -0.082564 2 F -0.000066 9.101574 -0.000001 0.000014 -0.000414 -0.000000 3 F -0.000000 -0.000001 9.082619 0.000000 -0.000000 -0.000000 4 O 0.000004 0.000014 0.000000 8.228742 -0.005579 0.003587 5 N 0.000013 -0.000414 -0.000000 -0.005579 6.763411 0.000007 6 N -0.082564 -0.000000 -0.000000 0.003587 0.000007 6.898275 7 N -0.000001 -0.000003 -0.000000 -0.019125 0.257797 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074772 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001853 0.001020 0.000000 0.224907 -0.036104 -0.003293 11 C -0.065313 -0.006569 -0.000000 -0.064525 0.003759 -0.063455 12 C 0.002467 -0.003813 -0.000000 -0.043849 0.227917 -0.003479 13 C -0.000197 -0.059037 0.000024 -0.055314 -0.008980 0.000034 14 C 0.003259 0.000093 -0.000000 -0.003220 -0.000080 -0.006270 15 C 0.291757 -0.000009 0.000000 -0.003415 0.000309 0.437683 16 C -0.000064 0.272245 0.003355 0.003085 -0.000201 -0.000001 17 C 0.000004 0.002965 0.003234 -0.007538 0.001069 0.000001 18 C -0.088770 0.000000 -0.000000 0.000313 -0.000004 0.428164 19 C -0.000001 -0.037106 -0.037184 -0.000052 -0.000043 0.000000 20 C -0.000000 -0.000017 -0.041079 0.000951 -0.000002 0.000000 21 C -0.000001 0.000033 0.000000 -0.000234 0.381647 -0.000000 22 C 0.317625 0.000000 0.000000 -0.000010 -0.000000 -0.111415 23 C -0.000000 0.002560 0.287586 -0.000016 0.000014 0.000000 24 C 0.003043 0.000000 -0.000000 0.000014 -0.000000 -0.066886 25 C 0.000000 -0.000000 0.000000 0.000305 -0.108381 -0.000000 26 C 0.000269 0.000000 0.000000 0.000000 0.000000 0.004860 27 C 0.000150 -0.000000 0.000000 -0.000063 0.000000 -0.008463 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000805 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 -0.001042 0.014283 0.000000 0.003195 -0.000014 0.003782 33 H -0.001591 0.000143 0.000000 -0.000439 -0.037210 0.001962 34 H 0.001307 0.012679 0.000000 0.003454 -0.033649 0.000146 35 H 0.000232 -0.000002 -0.000000 0.007522 -0.000002 0.007064 36 H -0.000184 0.000009 0.000000 -0.000347 -0.000001 0.000254 37 H 0.001122 -0.000000 0.000000 0.000193 0.000001 -0.000329 38 H 0.000012 0.000002 0.000000 0.286079 -0.008838 0.000027 39 H 0.000000 -0.000019 -0.000021 0.020597 0.000055 -0.000000 40 H 0.000000 -0.000452 -0.001602 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000968 0.000004 -0.000001 0.000000 42 H -0.000000 0.000254 0.000000 0.000001 -0.041626 -0.000000 43 H -0.029549 0.000000 -0.000000 -0.000000 0.000000 0.003924 44 H 0.000000 -0.000000 0.000000 0.000006 0.004972 -0.000000 45 H -0.000031 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000122 -0.000000 -0.000000 0.000280 -0.000000 0.017051 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 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001853 -0.065313 0.002467 2 F -0.000003 0.000001 0.000000 0.001020 -0.006569 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0.369277 35 H 0.000001 0.000000 -0.000000 -0.007668 -0.032360 0.000209 36 H 0.000000 -0.000000 0.000000 -0.007003 -0.032350 0.000078 37 H 0.000000 0.000000 0.000000 0.004701 -0.031354 -0.000064 38 H 0.057703 0.000334 -0.000000 -0.028735 0.006152 -0.008724 39 H 0.000067 -0.000001 -0.000000 -0.012955 -0.000003 0.000542 40 H 0.000000 0.000000 0.000000 -0.000079 0.000002 0.000001 41 H -0.000001 0.000000 0.000000 -0.000090 0.000001 0.000001 42 H 0.002815 -0.029296 0.000000 -0.000026 0.000007 0.001598 43 H 0.000000 -0.000000 0.000000 0.000001 -0.000032 0.000000 44 H -0.047616 -0.040159 -0.000000 0.000002 0.000000 -0.000127 45 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000003 -0.000060 -0.000000 47 H -0.000000 -0.000000 0.000539 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000520 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000197 0.003259 0.291757 -0.000064 0.000004 -0.088770 2 F -0.059037 0.000093 -0.000009 0.272245 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0.000000 -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 -0.000031 -0.000000 0.000004 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 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468712 -0.000000 0.002307 -0.000009 -0.000001 0.000000 44 H -0.000000 0.499401 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002307 -0.000000 0.540313 -0.000132 -0.004296 0.000015 46 H -0.000009 -0.000000 -0.000132 0.518076 0.000014 -0.004183 47 H -0.000001 0.000000 -0.004296 0.000014 0.520672 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004183 -0.000131 0.520892 Mulliken charges: 1 1 S 0.302327 2 F -0.300368 3 F -0.295963 4 O -0.579511 5 N -0.285068 6 N -0.461355 7 N -0.326800 8 N -0.507058 9 N -0.528580 10 C 0.216786 11 C -0.148983 12 C -0.113798 13 C -0.008332 14 C -0.381069 15 C 0.034810 16 C 0.337164 17 C -0.151392 18 C 0.257938 19 C -0.240747 20 C -0.189574 21 C 0.276492 22 C -0.392582 23 C 0.362794 24 C 0.054583 25 C 0.211192 26 C -0.156620 27 C -0.146337 28 C -0.117248 29 C -0.110916 30 C 0.041586 31 C 0.277140 32 H 0.160172 33 H 0.197163 34 H 0.179766 35 H 0.165555 36 H 0.144083 37 H 0.144191 38 H 0.351214 39 H 0.161490 40 H 0.176408 41 H 0.163765 42 H 0.193940 43 H 0.197741 44 H 0.173314 45 H 0.153198 46 H 0.168642 47 H 0.169445 48 H 0.169403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.302327 2 F -0.300368 3 F -0.295963 4 O -0.228296 5 N -0.285068 6 N -0.461355 7 N -0.326800 8 N -0.507058 9 N -0.528580 10 C 0.216786 11 C 0.011189 12 C 0.263130 13 C -0.008332 14 C 0.072760 15 C 0.034810 16 C 0.337164 17 C 0.010098 18 C 0.257938 19 C -0.064339 20 C -0.025809 21 C 0.470432 22 C -0.194842 23 C 0.362794 24 C 0.054583 25 C 0.384506 26 C -0.003422 27 C 0.022306 28 C 0.052198 29 C 0.058486 30 C 0.041586 31 C 0.277140 Electronic spatial extent (au): = 17415.7837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1822 Y= -3.1305 Z= 5.0434 Tot= 7.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.1312 YY= -190.0088 ZZ= -165.7851 XY= -4.9195 XZ= 24.9393 YZ= -5.9687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8228 YY= 11.2996 ZZ= 35.5233 XY= -4.9195 XZ= 24.9393 YZ= -5.9687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -601.4193 YYY= 10.4600 ZZZ= -38.5749 XYY= 11.1768 XXY= -136.7782 XXZ= 218.2279 XZZ= -27.8107 YZZ= 15.7300 YYZ= -36.9907 XYZ= 23.4316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25292.7304 YYYY= -3005.8926 ZZZZ= -1934.9027 XXXY= -684.9128 XXXZ= 1610.9023 YYYX= 355.0655 YYYZ= 36.3879 ZZZX= 33.7456 ZZZY= 145.5671 XXYY= -3881.4683 XXZZ= -3362.7569 YYZZ= -813.6822 XXYZ= 84.8646 YYXZ= 55.0807 ZZXY= -47.6832 N-N= 3.091579578604D+03 E-N=-1.038315774020D+04 KE= 1.781240568272D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C22H17F2N5O1S1\J ACOL\03-Jul-2023\0\\# APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solve nt=chloroform)\\gaussian input\\0,1\S,0,0.747693,-1.720584,2.572117\F, 0,-3.568667,-1.110803,1.745509\F,0,-7.012475,-1.111378,-1.421993\O,0,- 0.870879,0.268643,-1.268132\N,0,-2.116387,2.042196,0.709474\N,0,1.5463 06,-1.023601,0.239125\N,0,-1.807991,2.736019,-0.408223\N,0,-3.470244,3 .763702,0.716486\N,0,8.641688,0.969494,-1.663931\C,0,-1.557701,-0.2172 08,-0.142853\C,0,-0.888935,-1.569571,0.26273\C,0,-1.426312,0.804076,1. 011954\C,0,-3.03661,-0.461803,-0.473753\C,0,-0.805614,-2.52655,-0.9296 02\C,0,0.475068,-1.390088,0.874453\C,0,-3.968622,-0.892784,0.471564\C, 0,-3.517897,-0.263979,-1.770261\C,0,2.648262,-0.974209,1.063727\C,0,-5 .305124,-1.117979,0.185323\C,0,-4.85077,-0.476822,-2.109095\C,0,-3.108 935,2.666759,1.363164\C,0,2.400799,-1.320534,2.369775\C,0,-5.723942,-0 .900677,-1.119207\C,0,3.942814,-0.566295,0.49853\C,0,-2.650095,3.75635 2,-0.359949\C,0,5.123693,-0.597641,1.256105\C,0,4.007718,-0.13183,-0.8 33851\C,0,6.332098,-0.203606,0.705823\C,0,5.211399,0.263912,-1.395421\ C,0,6.383521,0.23131,-0.627076\C,0,7.628241,0.638146,-1.199055\H,0,-1. 532961,-2.012619,1.028634\H,0,-0.366518,1.026407,1.160744\H,0,-1.84448 5,0.412593,1.939199\H,0,-0.148426,-2.116413,-1.697684\H,0,-1.795874,-2 .689923,-1.362447\H,0,-0.40719,-3.492151,-0.607349\H,0,-1.05895,1.2255 61,-1.3306\H,0,-2.811906,0.059123,-2.526912\H,0,-5.991244,-1.450708,0. 954938\H,0,-5.211341,-0.319926,-3.119402\H,0,-3.524143,2.297189,2.2904 91\H,0,3.08384,-1.35803,3.206301\H,0,-2.663352,4.517496,-1.128018\H,0, 5.10609,-0.938873,2.285913\H,0,3.096013,-0.108607,-1.42012\H,0,7.23927 2,-0.232748,1.299903\H,0,5.250669,0.599778,-2.426268\\Version=ES64L-G1 6RevA.03\HF=-1794.205314\RMSD=4.570e-09\Dipole=-2.0388516,-1.2316494,1 .9842333\Quadrupole=-34.8116331,8.4009441,26.410689,-3.657537,18.54174 63,-4.4375683\PG=C01 [X(C22H17F2N5O1S1)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 30 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 44.9 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 3 22:11:50 2023.