Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorofrm_NMR.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_chlorofrm_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-40301.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= 40303. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------ # B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=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=-5/1,2,3,8; 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; ----------------------------------------------- Isavuconazole_GALJUC_2113413_opt_chloroform_NMR ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93787 8.06345 6.75335 F -2.00019 10.80339 2.7303 F 2.4155 9.29122 -0.06507 O 1.11259 8.45339 4.48055 N 1.10919 11.28941 5.06314 N 2.10841 11.10424 5.96742 N 2.64073 12.7729 4.53852 N -0.48049 7.37313 6.51725 N 3.72582 4.04661 11.9649 C 2.99945 12.01251 5.61004 C 1.44921 12.29043 4.22444 C -0.09792 10.47681 5.09797 C -0.03954 9.21798 4.17452 C -1.34099 8.35901 4.4004 C -1.39619 7.12639 3.47494 C -1.45156 7.91755 5.84094 C -2.15432 7.33683 8.10758 C -0.84943 7.03997 7.80928 C 2.95668 4.55418 11.26607 C 0.13128 6.40843 8.70958 C -0.10922 6.30361 10.08968 C 0.81038 5.69631 10.92993 C 2.00509 5.1803 10.40347 C 2.26048 5.28462 9.02855 C 1.33188 5.8929 8.19627 C 0.08302 9.64104 2.70627 C 1.20449 9.27217 1.95615 C 1.31148 9.66752 0.6338 C 0.34689 10.42661 -0.00622 C -0.77539 10.80255 0.72699 C -0.88127 10.40795 2.04979 H 3.93168 12.13419 6.14051 H 0.81191 12.63293 3.42443 H 0.9422 7.99276 5.32328 H -2.19925 8.99522 4.17957 H -2.69805 7.16034 9.02155 H -1.01638 6.7103 10.51861 H 0.61322 5.625 11.99212 H 3.18121 4.88849 8.61893 H 1.53178 5.96579 7.13584 H 1.98335 8.6788 2.41255 H 0.46822 10.71484 -1.0422 H -1.56484 11.39554 0.28319 H -0.9455 11.10618 4.82955 H -0.22037 10.15926 6.13187 H -0.53329 6.47923 3.63778 H -2.3022 6.55076 3.67456 H -1.41124 7.42997 2.42706 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937873 8.063448 6.753348 2 9 0 -2.000185 10.803386 2.730298 3 9 0 2.415503 9.291221 -0.065065 4 8 0 1.112593 8.453391 4.480547 5 7 0 1.109194 11.289415 5.063142 6 7 0 2.108414 11.104236 5.967420 7 7 0 2.640733 12.772903 4.538517 8 7 0 -0.480493 7.373132 6.517250 9 7 0 3.725817 4.046610 11.964901 10 6 0 2.999448 12.012510 5.610036 11 6 0 1.449211 12.290433 4.224443 12 6 0 -0.097921 10.476810 5.097966 13 6 0 -0.039536 9.217982 4.174515 14 6 0 -1.340991 8.359010 4.400403 15 6 0 -1.396192 7.126387 3.474935 16 6 0 -1.451556 7.917551 5.840939 17 6 0 -2.154324 7.336825 8.107576 18 6 0 -0.849425 7.039967 7.809275 19 6 0 2.956678 4.554183 11.266074 20 6 0 0.131279 6.408428 8.709584 21 6 0 -0.109220 6.303607 10.089683 22 6 0 0.810378 5.696314 10.929928 23 6 0 2.005088 5.180302 10.403465 24 6 0 2.260476 5.284616 9.028553 25 6 0 1.331884 5.892902 8.196266 26 6 0 0.083018 9.641044 2.706265 27 6 0 1.204493 9.272169 1.956151 28 6 0 1.311482 9.667523 0.633803 29 6 0 0.346887 10.426612 -0.006222 30 6 0 -0.775394 10.802553 0.726987 31 6 0 -0.881269 10.407950 2.049792 32 1 0 3.931676 12.134190 6.140509 33 1 0 0.811914 12.632935 3.424433 34 1 0 0.942196 7.992762 5.323279 35 1 0 -2.199251 8.995218 4.179569 36 1 0 -2.698050 7.160343 9.021546 37 1 0 -1.016378 6.710299 10.518611 38 1 0 0.613219 5.624995 11.992116 39 1 0 3.181212 4.888485 8.618931 40 1 0 1.531776 5.965791 7.135839 41 1 0 1.983350 8.678799 2.412554 42 1 0 0.468224 10.714842 -1.042200 43 1 0 -1.564838 11.395540 0.283185 44 1 0 -0.945504 11.106178 4.829549 45 1 0 -0.220368 10.159258 6.131866 46 1 0 -0.533293 6.479226 3.637782 47 1 0 -2.302199 6.550759 3.674558 48 1 0 -1.411243 7.429968 2.427057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.956960 0.000000 3 F 8.755388 5.440496 0.000000 4 O 4.660896 4.274954 4.802304 0.000000 5 N 5.444484 3.917477 5.656654 2.895248 0.000000 6 N 5.943828 5.239280 6.306521 3.198348 1.360313 7 N 7.629239 5.356003 5.776314 4.582222 2.195810 8 N 2.563395 5.330770 7.442629 2.802328 4.469766 9 N 9.364830 12.795273 13.188743 9.069962 10.341142 10 C 7.221775 5.895015 6.320853 4.183694 2.096430 11 C 6.596156 4.042538 5.322487 3.860284 1.349468 12 C 4.077981 3.054687 5.863430 2.437370 1.455564 13 C 4.047677 2.905755 4.899655 1.416212 2.529837 14 C 2.858975 3.032946 5.909371 2.456706 3.876842 15 C 3.742039 3.799949 5.634459 3.011013 5.111767 16 C 1.750118 4.278449 7.191801 2.951720 4.304866 17 C 1.725069 6.399681 9.565304 5.007475 5.961719 18 C 2.554234 6.425230 8.816639 4.114330 5.425426 19 C 8.211295 11.682573 12.293377 8.040389 9.340927 20 C 3.998205 7.720794 9.514339 4.798917 6.170648 21 C 4.714812 8.830872 10.882048 6.129992 7.183935 22 C 6.090692 10.060586 11.678598 7.020493 8.111180 23 C 6.787396 10.321762 11.254253 6.825732 8.163513 24 C 6.318330 9.395641 9.938350 5.660665 7.287492 25 C 5.002410 8.067983 8.998466 4.517827 6.244070 26 C 5.290886 2.385655 3.639111 2.370363 3.053692 27 C 6.452387 3.635091 2.356315 2.655451 3.705638 28 C 7.620952 4.080761 1.359736 4.038702 4.721281 29 C 7.878196 3.624810 2.360455 4.960948 5.198461 30 C 6.963910 2.348056 3.618466 4.813758 4.752993 31 C 5.643558 1.368003 4.072887 3.701940 3.717419 32 H 8.008571 6.970477 6.992167 4.924529 3.137000 33 H 6.784010 3.425927 5.090692 4.321386 2.139810 34 H 4.135823 4.825014 5.735057 0.975403 3.311115 35 H 2.835154 2.325830 6.276981 3.369343 4.121875 36 H 2.453128 7.303327 10.642160 6.067425 6.871194 37 H 4.438509 8.853195 11.421609 6.635443 7.432934 38 H 6.782404 10.928261 12.730477 8.041944 8.963388 39 H 7.141708 9.823896 9.766380 5.840716 7.609783 40 H 4.952194 7.435447 7.980757 3.662573 5.728492 41 H 6.590871 4.525857 2.588516 2.255132 3.821660 42 H 8.910777 4.509171 2.602573 6.002508 6.165726 43 H 7.406151 2.555100 4.515811 5.782969 5.478111 44 H 4.114455 2.368732 6.208678 3.375625 2.076036 45 H 3.487620 3.892726 6.789938 2.722797 2.046255 46 H 4.242466 4.655498 5.505796 2.704907 5.278952 47 H 3.488733 4.366655 6.614501 3.991294 6.001719 48 H 4.631273 3.437842 4.931422 3.410860 5.310073 6 7 8 9 10 6 N 0.000000 7 N 2.260437 0.000000 8 N 4.574482 6.543314 0.000000 9 N 9.401907 11.509856 7.644324 0.000000 10 C 1.321600 1.361994 5.869996 10.216041 0.000000 11 C 2.208977 1.323308 5.758522 11.535087 2.097700 12 C 2.453065 3.617354 3.434173 10.154961 3.494894 13 C 3.374337 4.466968 3.014353 10.080232 4.370987 14 C 4.678697 5.946062 2.488665 10.074273 5.800921 15 C 5.858159 7.022187 3.186702 10.382655 6.910463 16 C 4.779576 6.482097 1.302594 8.904622 6.052557 17 C 6.078206 8.079709 2.309148 7.764054 7.393315 18 C 5.353459 7.466299 1.384355 6.867478 6.661581 19 C 8.467496 10.625780 6.504763 1.156531 9.360515 20 C 5.786116 8.012596 2.472094 5.394069 7.017074 21 C 6.704998 8.957091 3.747533 4.828870 7.894468 22 C 7.453657 9.709709 4.893853 3.506063 8.543279 23 C 7.401498 9.615053 5.107767 2.585391 8.405045 24 C 6.577358 8.739534 4.263971 3.507424 7.582671 25 C 5.720905 7.901052 2.880084 4.831389 6.849741 26 C 4.108320 4.439324 4.470411 11.414465 4.749874 27 C 4.501535 4.581107 5.220071 11.568864 4.907363 28 C 5.580924 5.163050 6.564324 12.877013 5.754224 29 C 6.264707 5.605485 7.250102 13.979606 6.410422 30 C 5.989115 5.484520 6.736100 13.863419 6.289483 31 C 4.977030 4.918460 5.415618 12.649161 5.505444 32 H 2.101202 2.154267 6.502064 9.968695 1.079471 33 H 3.237996 2.146009 6.237096 12.456139 3.153901 34 H 3.384709 5.133286 1.957946 8.211687 4.524698 35 H 5.118627 6.150219 3.324161 10.963875 6.178734 36 H 6.927054 8.949915 3.351766 7.721706 8.224561 37 H 7.055802 9.267748 4.091138 5.628091 8.266463 38 H 8.279774 10.524236 5.850329 3.490030 9.339453 39 H 6.842292 8.894152 4.898838 3.492973 7.735517 40 H 5.301069 7.369711 2.532289 5.640648 6.406633 41 H 4.305283 4.659781 4.962239 10.758285 4.729691 42 H 7.209481 6.332441 8.319397 14.975377 7.234866 43 H 6.774080 6.139365 7.497942 14.780402 7.041924 44 H 3.259014 3.965321 4.123130 11.071223 4.122286 45 H 2.518581 4.189964 2.824656 9.325296 3.751542 46 H 5.813480 7.106063 3.015492 9.664292 6.854727 47 H 6.741281 7.993377 3.475026 10.551660 7.853933 48 H 6.198581 7.030201 4.195141 11.349316 7.112330 11 12 13 14 15 11 C 0.000000 12 C 2.538875 0.000000 13 C 3.414501 1.562312 0.000000 14 C 4.824135 2.552821 1.575641 0.000000 15 C 5.943522 3.942724 2.589343 1.542368 0.000000 16 C 5.490866 2.989004 2.542025 1.510713 2.495392 17 C 7.252752 4.811034 4.845622 3.930586 4.698980 18 C 6.760336 4.441604 4.314064 3.688078 4.369545 19 C 10.569134 9.080399 9.001029 8.948972 9.287925 20 C 7.513416 5.445002 5.337567 4.953927 5.500017 21 C 8.524778 6.506381 6.594517 6.173317 6.788826 22 C 9.426242 7.595389 7.665514 7.372451 7.905124 23 C 9.436274 7.786139 7.699556 7.572132 7.959930 24 C 8.533411 6.926069 6.657560 6.621347 6.899711 25 C 7.531105 5.714544 5.395501 5.256855 5.590604 26 C 3.345237 2.539976 1.532892 2.557639 3.017021 27 C 3.783511 3.608108 2.543950 3.645232 3.697925 28 C 4.448744 4.750801 3.816278 4.789060 4.675564 29 C 4.752628 5.123779 4.369058 5.151918 5.103750 30 C 4.403959 4.435148 3.864945 4.448009 4.631501 31 C 3.701890 3.147974 2.576623 3.151963 3.614531 32 H 3.139801 4.480118 5.304708 6.714236 7.782644 33 H 1.078643 2.877045 3.598541 4.884051 5.932989 34 H 4.464805 2.702426 1.945410 2.489735 3.104036 35 H 4.916475 2.730230 2.171179 1.090935 2.152659 36 H 8.156580 5.757960 5.898753 4.963202 5.697445 37 H 8.765476 6.664350 6.891317 6.344769 7.066170 38 H 10.269552 8.460209 8.628472 8.302282 8.878867 39 H 8.780671 7.374231 6.990751 7.091604 7.240271 40 H 6.963055 5.211346 4.670675 4.632807 4.829306 41 H 4.075800 3.843952 2.736292 3.886522 3.867808 42 H 5.584116 6.170804 5.450920 6.200414 6.062802 43 H 5.041710 5.116447 4.712829 5.120752 5.333046 44 H 2.739210 1.089288 2.194341 2.808471 4.228101 45 H 3.311746 1.088477 2.179432 2.737636 4.200018 46 H 6.168032 4.278126 2.834195 2.183473 1.090840 47 H 6.878903 4.722161 3.533225 2.172681 1.091808 48 H 5.919199 4.259321 2.851698 2.182235 1.091071 16 17 18 19 20 16 C 0.000000 17 C 2.443106 0.000000 18 C 2.237647 1.371083 0.000000 19 C 7.757375 6.621295 5.710955 0.000000 20 C 3.607207 2.539353 1.473492 4.237540 0.000000 21 C 4.739041 3.029643 2.508065 3.720767 1.404813 22 C 5.995669 4.409808 3.781379 2.454396 2.428623 23 C 6.344885 5.217510 4.282105 1.428861 2.808681 24 C 5.556295 4.954818 3.773510 2.454533 2.428616 25 C 4.170648 3.774444 2.494720 3.722344 1.403821 26 C 3.892496 6.284050 5.803082 10.363610 6.818502 27 C 4.897057 7.270986 6.592448 10.583204 7.413613 28 C 6.149069 8.561615 7.941094 11.912099 8.788220 29 C 6.612040 9.035295 8.601309 12.975403 9.599873 30 C 5.910409 8.269571 8.020058 12.807921 9.157087 31 C 4.571664 6.910081 6.672029 11.573084 7.834173 32 H 6.844631 7.995215 7.182953 9.202095 7.336724 33 H 5.761740 7.666758 7.298505 11.461133 8.193935 34 H 2.450240 4.215566 3.209034 7.155332 3.825541 35 H 2.116734 4.263980 4.338180 9.824711 5.713483 36 H 3.499053 1.078019 2.213934 6.618604 2.944113 37 H 4.850511 2.738712 2.734421 4.581780 2.163521 38 H 6.881576 5.067475 4.651627 2.676859 3.408966 39 H 6.193143 5.892690 4.640092 2.677600 3.408891 40 H 3.792941 4.051091 2.697682 4.591495 2.152671 41 H 4.912423 7.166207 6.311496 9.815531 6.945311 42 H 7.673851 10.099859 9.674167 13.987127 10.665647 43 H 6.557276 8.834125 8.724956 13.706645 9.937419 44 H 3.383244 5.139526 5.042030 9.979204 6.187325 45 H 2.574046 3.950917 3.597136 8.238360 4.564758 46 H 2.786734 4.831384 4.220868 8.606772 5.115647 47 H 2.699059 4.504599 4.409735 9.448451 5.594065 48 H 3.448761 5.729672 5.425496 10.270204 6.549280 21 22 23 24 25 21 C 0.000000 22 C 1.385813 0.000000 23 C 2.414658 1.403839 0.000000 24 C 2.789229 2.426418 1.402315 0.000000 25 C 2.414640 2.789897 2.415105 1.387442 0.000000 26 C 8.104955 9.149786 9.101619 7.980671 6.763752 27 C 8.757428 9.668027 9.420268 8.187463 7.097514 28 C 10.136468 11.046800 10.773232 9.517473 8.452161 29 C 10.914875 11.924341 11.774336 10.570199 9.423670 30 C 10.408861 11.519043 11.531479 10.420179 9.183432 31 C 9.059886 10.194018 10.268555 9.209898 7.941212 32 H 8.119145 8.609720 8.380996 7.619079 7.066734 33 H 9.237664 10.220038 10.279703 9.354266 8.274588 34 H 5.165010 6.060162 5.903216 4.775036 3.579850 35 H 6.822202 8.093700 8.424187 7.561110 6.182810 36 H 2.928644 4.253748 5.286754 5.301451 4.304400 37 H 1.082734 2.129409 3.388717 3.871772 3.402317 38 H 2.145154 1.082683 2.158440 3.407641 3.872561 39 H 3.872031 3.407954 2.157078 1.082804 2.146512 40 H 3.395907 3.871452 3.393876 2.139479 1.081561 41 H 8.304137 9.100370 8.723223 7.441016 6.452670 42 H 11.987963 12.985936 12.806105 11.581001 10.456877 43 H 11.145134 12.307557 12.401356 11.333926 10.064138 44 H 7.171685 8.340526 8.653932 7.861331 6.610562 45 H 5.526546 6.633378 6.927425 6.189307 4.987287 46 H 6.468207 7.456125 7.342006 6.188106 4.960084 47 H 6.784104 7.940945 8.106113 7.147474 5.838251 48 H 7.853648 8.957677 8.964117 7.852630 6.570471 26 27 28 29 30 26 C 0.000000 27 C 1.398730 0.000000 28 C 2.409341 1.384325 0.000000 29 C 2.836253 2.432927 1.384302 0.000000 30 C 2.450207 2.787987 2.377399 1.392279 0.000000 31 C 1.396048 2.376798 2.713193 2.394976 1.384462 32 H 5.729047 5.756522 6.578273 7.317707 7.296299 33 H 3.162035 3.688457 4.102542 4.105302 3.625750 34 H 3.209951 3.611542 4.993234 5.889109 5.654285 35 H 2.792216 4.075017 5.034848 5.104170 4.148994 36 H 7.332871 8.343228 9.628942 10.071780 9.260778 37 H 8.416097 9.209298 10.577029 11.244625 10.615108 38 H 10.130982 10.694488 12.076460 12.926197 12.475515 39 H 8.194220 8.216857 9.491963 10.634731 10.626086 40 H 5.935277 6.153732 7.485173 8.503642 8.354082 41 H 2.150219 1.080282 2.143114 3.403430 3.868092 42 H 3.918216 3.407859 2.148708 1.082150 2.164325 43 H 3.415407 3.869976 3.373751 2.162700 1.082504 44 H 2.777195 4.030198 4.976746 5.051412 4.117298 45 H 3.477834 4.500417 5.728618 6.170039 5.471252 46 H 3.353305 3.694362 4.753138 5.443835 5.217518 47 H 4.022028 4.759820 5.658542 5.965571 5.394169 48 H 2.683213 3.233811 3.954193 4.241667 3.829996 31 32 33 34 35 31 C 0.000000 32 H 6.548153 0.000000 33 H 3.115616 4.166381 0.000000 34 H 4.458012 5.172647 5.015356 0.000000 35 H 2.875559 7.161473 4.782293 3.490226 0.000000 36 H 7.902721 8.774554 8.578857 5.255615 5.201952 37 H 9.241849 8.548076 9.420596 5.698438 6.841308 38 H 11.133731 9.360720 11.070497 7.084344 8.961266 39 H 9.493252 7.694544 9.621481 5.050847 8.094601 40 H 7.171014 6.693232 7.664434 2.782371 5.642475 41 H 3.365650 5.443652 4.246334 3.166539 4.551551 42 H 3.387584 8.099466 4.873193 6.939286 6.110597 43 H 2.136235 8.066320 4.128866 6.577740 4.620155 44 H 2.866827 5.153864 2.719165 3.674308 2.539785 45 H 4.142700 4.597815 3.809840 2.588257 3.013707 46 H 4.251785 7.627464 6.302637 2.703472 3.065806 47 H 4.420049 8.724495 6.837626 3.914556 2.498202 48 H 3.048209 8.029085 5.745263 3.774058 2.478359 36 37 38 39 40 36 H 0.000000 37 H 2.296032 0.000000 38 H 4.705962 2.450447 0.000000 39 H 6.315787 4.954549 4.302954 0.000000 40 H 4.782706 4.300061 4.954121 2.465926 0.000000 41 H 8.240145 8.864622 10.147462 7.370242 5.465689 42 H 11.132778 12.324478 13.993604 11.603628 9.516562 43 H 9.776503 11.270148 13.234130 11.591006 9.275239 44 H 6.017796 7.189868 9.152888 8.369523 6.154630 45 H 4.845890 5.636708 7.456335 6.748132 4.654367 46 H 5.842517 6.901636 8.475795 6.414035 4.094451 47 H 5.396163 6.965619 8.862193 7.568208 5.198271 48 H 6.724274 8.133086 9.942169 8.117209 5.742630 41 42 43 44 45 41 H 0.000000 42 H 4.286771 0.000000 43 H 4.950205 2.520583 0.000000 44 H 4.506908 6.052207 4.597470 0.000000 45 H 4.569619 7.228420 6.127239 1.765930 0.000000 46 H 3.559887 6.391065 6.040492 4.795718 4.456570 47 H 4.948448 6.874783 5.959615 4.891469 4.836698 48 H 3.617050 5.134057 4.510603 4.416265 4.753190 46 47 48 46 H 0.000000 47 H 1.770734 0.000000 48 H 1.772163 1.767221 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): 0.2259576 0.0706267 0.0648470 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 3100.9830693296 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= 3.76D-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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 894 676. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2940 2794. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -1795.43891786 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0077 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 0.13118177D+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= 1.38D+03 8.16D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.66D-12 3.33D-08 XBig12= 4.08D+00 5.27D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.05D-02 1.86D-02. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.19D-05 1.08D-03. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 8.79D-08 7.02D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.41D-10 3.18D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.83D-12 2.96D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 245.3815 Anisotropy = 159.7337 XX= 156.1677 YX= 96.1665 ZX= -139.0742 XY= 48.1829 YY= 293.3938 ZY= 51.2289 XZ= -86.5659 YZ= 37.6120 ZZ= 286.5831 Eigenvalues: 60.2783 323.9957 351.8706 2 F Isotropic = 311.0071 Anisotropy = 115.9004 XX= 318.6139 YX= 44.0915 ZX= -7.9878 XY= 32.9777 YY= 352.0937 ZY= 48.7038 XZ= 0.2554 YZ= 42.0387 ZZ= 262.3136 Eigenvalues: 238.6202 306.1270 388.2740 3 F Isotropic = 303.0129 Anisotropy = 97.2572 XX= 318.7236 YX= 34.4181 ZX= -20.8479 XY= 34.7269 YY= 331.3096 ZY= 49.7767 XZ= -20.0280 YZ= 48.9991 ZZ= 259.0056 Eigenvalues: 221.6936 319.4942 367.8510 4 O Isotropic = 289.7525 Anisotropy = 82.9359 XX= 258.8227 YX= 8.9580 ZX= -15.7696 XY= -8.9184 YY= 283.8578 ZY= -29.2189 XZ= -0.2793 YZ= -36.6306 ZZ= 326.5769 Eigenvalues: 256.6884 267.5260 345.0431 5 N Isotropic = 42.7581 Anisotropy = 136.0193 XX= -20.8599 YX= -73.6505 ZX= -26.5537 XY= -66.9266 YY= 61.3582 ZY= 31.0382 XZ= -32.5057 YZ= 22.1283 ZZ= 87.7760 Eigenvalues: -62.2641 57.1007 133.4376 6 N Isotropic = -40.4080 Anisotropy = 291.3114 XX= -125.7211 YX= -71.3593 ZX= -119.0275 XY= -64.1432 YY= 33.2205 ZY= 84.0046 XZ= -141.9498 YZ= 77.8277 ZZ= -28.7233 Eigenvalues: -216.8560 -58.1676 153.7996 7 N Isotropic = 5.1819 Anisotropy = 334.4752 XX= -56.4888 YX= -62.0093 ZX= -131.9204 XY= -76.7935 YY= 62.7450 ZY= 122.5541 XZ= -114.3818 YZ= 131.0255 ZZ= 9.2895 Eigenvalues: -154.6215 -57.9981 228.1654 8 N Isotropic = -36.4074 Anisotropy = 372.2050 XX= -39.9336 YX= 84.0416 ZX= -18.1853 XY= 91.5929 YY= 121.6433 ZY= 178.5898 XZ= 11.9735 YZ= 132.9825 ZZ= -190.9319 Eigenvalues: -261.7039 -59.2475 211.7293 9 N Isotropic = -0.8328 Anisotropy = 368.6809 XX= 41.7351 YX= -113.9718 ZX= 141.6906 XY= -112.5688 YY= -62.4069 ZY= -97.8157 XZ= 141.7496 YZ= -97.7460 ZZ= 18.1732 Eigenvalues: -135.9582 -111.4948 244.9544 10 C Isotropic = 47.8392 Anisotropy = 106.7636 XX= 10.6084 YX= -16.6860 ZX= -57.4339 XY= -20.1294 YY= 83.7526 ZY= 24.5202 XZ= -55.1388 YZ= 28.6372 ZZ= 49.1566 Eigenvalues: -29.6146 54.1173 119.0149 11 C Isotropic = 54.3838 Anisotropy = 107.0044 XX= 53.8428 YX= -0.5586 ZX= -45.3354 XY= -12.5558 YY= 68.6886 ZY= 54.5949 XZ= -39.6175 YZ= 54.0319 ZZ= 40.6199 Eigenvalues: -15.6024 53.0337 125.7200 12 C Isotropic = 134.6832 Anisotropy = 35.1745 XX= 139.9128 YX= 16.0580 ZX= -6.3942 XY= 17.7707 YY= 141.3509 ZY= 7.0808 XZ= -0.8407 YZ= 11.8650 ZZ= 122.7857 Eigenvalues: 113.8381 132.0786 158.1328 13 C Isotropic = 109.8553 Anisotropy = 21.5027 XX= 116.7525 YX= -5.8188 ZX= 10.1317 XY= -2.3878 YY= 112.9501 ZY= -3.6002 XZ= 11.3698 YZ= -2.3017 ZZ= 99.8632 Eigenvalues: 94.5947 110.7808 124.1904 14 C Isotropic = 146.4303 Anisotropy = 21.3024 XX= 140.1816 YX= 12.6915 ZX= -0.2516 XY= 12.0681 YY= 147.7119 ZY= -5.3452 XZ= -10.6872 YZ= -1.0201 ZZ= 151.3974 Eigenvalues: 130.6854 147.9735 160.6319 15 C Isotropic = 172.2998 Anisotropy = 26.3799 XX= 160.5081 YX= -0.4663 ZX= -0.6940 XY= 4.6824 YY= 174.6622 ZY= 14.1123 XZ= -1.5509 YZ= 8.1674 ZZ= 181.7292 Eigenvalues: 159.6853 167.3278 189.8865 16 C Isotropic = 16.5716 Anisotropy = 125.6724 XX= -4.0658 YX= 36.3851 ZX= -4.4769 XY= 16.1233 YY= 77.2432 ZY= 45.6545 XZ= 27.5095 YZ= 38.5119 ZZ= -23.4626 Eigenvalues: -38.8554 -11.7829 100.3532 17 C Isotropic = 73.1670 Anisotropy = 113.6525 XX= 63.5128 YX= 11.9349 ZX= 34.2953 XY= 13.7423 YY= 135.0617 ZY= 26.4549 XZ= 24.2877 YZ= 39.8132 ZZ= 20.9264 Eigenvalues: 1.4942 69.0714 148.9354 18 C Isotropic = 44.8222 Anisotropy = 85.0304 XX= 51.5509 YX= 8.1753 ZX= 18.1016 XY= 13.7817 YY= 82.9055 ZY= 39.8386 XZ= -7.8903 YZ= 38.7859 ZZ= 0.0101 Eigenvalues: -15.6749 48.6324 101.5092 19 C Isotropic = 81.4217 Anisotropy = 308.4365 XX= 116.0639 YX= -93.3799 ZX= 120.0496 XY= -93.3006 YY= 32.8542 ZY= -82.1353 XZ= 120.2664 YZ= -81.9625 ZZ= 95.3470 Eigenvalues: -28.3001 -14.4809 287.0460 20 C Isotropic = 58.9335 Anisotropy = 171.2939 XX= 34.6191 YX= 71.1341 ZX= -17.9964 XY= 78.1936 YY= 129.5973 ZY= 29.2667 XZ= -12.8896 YZ= 33.0629 ZZ= 12.5840 Eigenvalues: -27.6654 31.3364 173.1294 21 C Isotropic = 71.2268 Anisotropy = 160.5220 XX= 30.1392 YX= 72.5627 ZX= 30.1685 XY= 69.2285 YY= 143.0131 ZY= -8.3664 XZ= 35.5936 YZ= 2.8376 ZZ= 40.5280 Eigenvalues: -19.9347 55.3736 178.2414 22 C Isotropic = 63.0772 Anisotropy = 171.1925 XX= 69.4772 YX= 52.1301 ZX= 16.5199 XY= 50.5082 YY= 147.6653 ZY= 24.0305 XZ= 28.9824 YZ= 18.1743 ZZ= -27.9108 Eigenvalues: -33.5481 45.5743 177.2055 23 C Isotropic = 84.2542 Anisotropy = 131.4660 XX= 62.2434 YX= 60.0709 ZX= -28.7103 XY= 60.3607 YY= 135.3660 ZY= 36.5061 XZ= -29.9478 YZ= 34.5574 ZZ= 55.1531 Eigenvalues: -3.8332 84.6975 171.8982 24 C Isotropic = 62.4039 Anisotropy = 172.2775 XX= 13.3563 YX= 76.2188 ZX= 40.2338 XY= 78.4556 YY= 137.3098 ZY= 1.7124 XZ= 27.6097 YZ= 9.2502 ZZ= 36.5457 Eigenvalues: -35.1616 45.1178 177.2556 25 C Isotropic = 69.4273 Anisotropy = 165.2195 XX= 70.5217 YX= 51.1039 ZX= 22.9109 XY= 55.0605 YY= 149.6632 ZY= 14.0232 XZ= 26.2725 YZ= 17.0677 ZZ= -11.9032 Eigenvalues: -18.6882 47.3964 179.5736 26 C Isotropic = 64.0574 Anisotropy = 144.6193 XX= 54.3521 YX= 48.8829 ZX= 25.6218 XY= 51.7859 YY= 120.7793 ZY= 34.2532 XZ= 13.9118 YZ= 41.0221 ZZ= 17.0408 Eigenvalues: 4.4339 27.2681 160.4703 27 C Isotropic = 77.8853 Anisotropy = 148.6215 XX= 49.0983 YX= 71.7196 ZX= -3.0193 XY= 70.6787 YY= 123.4319 ZY= 41.3984 XZ= 5.4859 YZ= 37.4478 ZZ= 61.1257 Eigenvalues: -0.8832 57.5728 176.9663 28 C Isotropic = 36.9633 Anisotropy = 88.7526 XX= 3.5820 YX= 37.4520 ZX= 40.2105 XY= 35.9172 YY= 76.1302 ZY= 0.1371 XZ= 45.8072 YZ= -2.8926 ZZ= 31.1778 Eigenvalues: -36.3548 51.1131 96.1317 29 C Isotropic = 79.5602 Anisotropy = 140.5368 XX= 82.9410 YX= 41.6574 ZX= 25.1551 XY= 43.8063 YY= 135.3447 ZY= 39.2147 XZ= 20.5048 YZ= 41.1915 ZZ= 20.3950 Eigenvalues: 6.4105 59.0188 173.2514 30 C Isotropic = 78.9761 Anisotropy = 138.4179 XX= 54.3805 YX= 66.2632 ZX= -3.0008 XY= 66.4857 YY= 120.7140 ZY= 39.1118 XZ= -0.2813 YZ= 37.7267 ZZ= 61.8339 Eigenvalues: 4.2322 61.4415 171.2547 31 C Isotropic = 41.1162 Anisotropy = 77.9341 XX= 6.5396 YX= 36.8965 ZX= 32.9297 XY= 35.1481 YY= 74.8109 ZY= -3.5554 XZ= 40.1574 YZ= -5.2920 ZZ= 41.9982 Eigenvalues: -27.2158 57.4921 93.0723 32 H Isotropic = 24.0770 Anisotropy = 4.1360 XX= 24.6192 YX= 2.2254 ZX= 0.9837 XY= 2.5995 YY= 24.1965 ZY= -1.3421 XZ= 1.1591 YZ= -1.3384 ZZ= 23.4152 Eigenvalues: 20.8449 24.5517 26.8343 33 H Isotropic = 24.5060 Anisotropy = 7.8115 XX= 21.9676 YX= 3.0869 ZX= 2.0036 XY= 3.2389 YY= 28.4221 ZY= 0.1189 XZ= 0.0316 YZ= -0.8941 ZZ= 23.1283 Eigenvalues: 20.2626 23.5417 29.7137 34 H Isotropic = 26.0000 Anisotropy = 25.9113 XX= 23.0185 YX= -1.6484 ZX= -3.2892 XY= -0.1639 YY= 21.1820 ZY= -15.6638 XZ= -1.3418 YZ= -13.0457 ZZ= 33.7995 Eigenvalues: 11.4544 23.2715 43.2742 35 H Isotropic = 27.6973 Anisotropy = 5.1924 XX= 29.4489 YX= -2.2894 ZX= -1.8180 XY= -2.0450 YY= 26.5847 ZY= -4.4648 XZ= -0.3600 YZ= -3.2862 ZZ= 27.0584 Eigenvalues: 22.1886 29.7444 31.1589 36 H Isotropic = 24.0087 Anisotropy = 6.2120 XX= 25.3936 YX= -1.9812 ZX= 0.0838 XY= -0.7399 YY= 20.2496 ZY= -2.9014 XZ= 1.6115 YZ= -2.8618 ZZ= 26.3829 Eigenvalues: 18.9626 24.9135 28.1501 37 H Isotropic = 23.7462 Anisotropy = 9.1217 XX= 23.5967 YX= -2.4679 ZX= 2.4227 XY= -2.4110 YY= 19.5186 ZY= -1.5583 XZ= 1.6643 YZ= -3.0607 ZZ= 28.1235 Eigenvalues: 18.2051 23.2062 29.8274 38 H Isotropic = 23.8934 Anisotropy = 6.0953 XX= 26.3110 YX= -3.0447 ZX= -0.2901 XY= -3.2010 YY= 21.7471 ZY= -0.8182 XZ= 0.4495 YZ= -1.1019 ZZ= 23.6222 Eigenvalues: 19.9753 23.7480 27.9569 39 H Isotropic = 23.8260 Anisotropy = 7.1078 XX= 22.7678 YX= -1.8306 ZX= 1.3799 XY= -1.6086 YY= 21.2386 ZY= -2.4792 XZ= 0.6566 YZ= -1.9090 ZZ= 27.4715 Eigenvalues: 19.8694 23.0440 28.5645 40 H Isotropic = 23.3399 Anisotropy = 9.8525 XX= 24.9284 YX= -4.4875 ZX= 1.4456 XY= -5.3925 YY= 21.2638 ZY= -3.7567 XZ= 1.1796 YZ= -2.9064 ZZ= 23.8277 Eigenvalues: 17.1567 22.9549 29.9083 41 H Isotropic = 24.2786 Anisotropy = 11.4052 XX= 23.0790 YX= -1.5278 ZX= -4.7815 XY= -0.5868 YY= 20.2231 ZY= -0.9296 XZ= -4.3066 YZ= -0.5274 ZZ= 29.5336 Eigenvalues: 19.1778 21.7759 31.8821 42 H Isotropic = 24.5404 Anisotropy = 3.3677 XX= 25.4265 YX= -2.4926 ZX= -0.5382 XY= -2.2856 YY= 22.4449 ZY= -1.2530 XZ= -0.5172 YZ= -1.2863 ZZ= 25.7498 Eigenvalues: 20.7462 26.0894 26.7855 43 H Isotropic = 24.4555 Anisotropy = 5.5100 XX= 24.0024 YX= -1.4566 ZX= -1.1734 XY= -1.3166 YY= 21.9022 ZY= -1.8596 XZ= -0.9431 YZ= -1.8706 ZZ= 27.4619 Eigenvalues: 20.5494 24.6883 28.1288 44 H Isotropic = 27.0641 Anisotropy = 4.4323 XX= 28.4018 YX= -0.7914 ZX= 1.9289 XY= -2.3258 YY= 28.1374 ZY= -0.4960 XZ= -0.2673 YZ= -0.6398 ZZ= 24.6530 Eigenvalues: 24.4592 26.7141 30.0189 45 H Isotropic = 27.7818 Anisotropy = 8.0561 XX= 26.3864 YX= 5.2177 ZX= -2.6098 XY= 3.9269 YY= 28.2577 ZY= -2.4630 XZ= -0.5904 YZ= -0.7971 ZZ= 28.7012 Eigenvalues: 22.6471 27.5458 33.1525 46 H Isotropic = 30.1133 Anisotropy = 6.7464 XX= 29.7021 YX= -1.9357 ZX= 0.6035 XY= -3.2567 YY= 33.0675 ZY= 1.2607 XZ= 0.1214 YZ= 1.3080 ZZ= 27.5702 Eigenvalues: 26.8486 28.8803 34.6108 47 H Isotropic = 30.7190 Anisotropy = 9.2795 XX= 31.7904 YX= 4.4908 ZX= -0.0546 XY= 5.9584 YY= 31.2191 ZY= 2.0159 XZ= 0.0798 YZ= 1.2522 ZZ= 29.1475 Eigenvalues: 25.8378 29.4140 36.9053 48 H Isotropic = 30.8370 Anisotropy = 7.2284 XX= 26.7891 YX= 3.1560 ZX= 0.2533 XY= 3.3832 YY= 30.1561 ZY= -0.7008 XZ= 1.4928 YZ= -0.2085 ZZ= 35.5659 Eigenvalues: 24.7062 32.1489 35.6560 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 -- -88.93477 -24.72345 -24.70892 -19.15219 -14.42540 Alpha occ. eigenvalues -- -14.36094 -14.35836 -14.34140 -14.32662 -10.28500 Alpha occ. eigenvalues -- -10.27986 -10.27904 -10.27649 -10.25397 -10.24879 Alpha occ. eigenvalues -- -10.24148 -10.24014 -10.23693 -10.23692 -10.23319 Alpha occ. eigenvalues -- -10.22832 -10.22600 -10.22233 -10.21907 -10.21825 Alpha occ. eigenvalues -- -10.21314 -10.21277 -10.21082 -10.20958 -10.20644 Alpha occ. eigenvalues -- -10.18925 -7.99610 -5.95991 -5.95626 -5.95347 Alpha occ. eigenvalues -- -1.22974 -1.21774 -1.07908 -1.03732 -0.98901 Alpha occ. eigenvalues -- -0.91689 -0.90532 -0.88350 -0.88267 -0.84621 Alpha occ. eigenvalues -- -0.82974 -0.81975 -0.80444 -0.78185 -0.77101 Alpha occ. 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-0.063859 13 C 0.269519 14 C -0.124094 15 C -0.310217 16 C 0.090248 17 C -0.343714 18 C 0.269595 19 C 0.248459 20 C 0.103700 21 C -0.131504 22 C -0.090277 23 C 0.098649 24 C -0.085885 25 C -0.120937 26 C -0.004063 27 C -0.157106 28 C 0.355690 29 C -0.140139 30 C -0.137606 31 C 0.309558 32 H 0.126650 33 H 0.148528 34 H 0.337637 35 H 0.130643 36 H 0.166667 37 H 0.115875 38 H 0.130014 39 H 0.130481 40 H 0.126591 41 H 0.139573 42 H 0.128811 43 H 0.129907 44 H 0.145568 45 H 0.150331 46 H 0.128873 47 H 0.120391 48 H 0.125072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286217 2 F -0.306442 3 F -0.308641 4 O -0.256362 5 N -0.259410 6 N -0.294898 7 N -0.497252 8 N -0.519128 9 N -0.515650 10 C 0.338717 11 C 0.428037 12 C 0.232040 13 C 0.269519 14 C 0.006549 15 C 0.064119 16 C 0.090248 17 C -0.177047 18 C 0.269595 19 C 0.248459 20 C 0.103700 21 C -0.015630 22 C 0.039736 23 C 0.098649 24 C 0.044596 25 C 0.005654 26 C -0.004063 27 C -0.017533 28 C 0.355690 29 C -0.011328 30 C -0.007699 31 C 0.309558 Electronic spatial extent (au): = 100246.7884 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3783 Y= 0.5387 Z= -2.8669 Tot= 10.7804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9318 YY= -198.2703 ZZ= -225.9199 XY= -83.9406 XZ= -78.6617 YZ= -4.9479 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7755 YY= 9.4370 ZZ= -18.2125 XY= -83.9406 XZ= -78.6617 YZ= -4.9479 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.3362 YYY= -5138.6189 ZZZ= -3797.2235 XYY= -881.2988 XXY= -1656.1898 XXZ= -1191.0324 XZZ= -890.9295 YZZ= -1507.5502 YYZ= -1189.8695 XYZ= -477.9102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3986.2340 YYYY= -94445.1198 ZZZZ= -57499.5107 XXXY= -2029.9566 XXXZ= -2620.8977 YYYX= -10470.1953 YYYZ= -26997.6359 ZZZX= -11207.2876 ZZZY= -23150.4756 XXYY= -15931.1757 XXZZ= -10629.0639 YYZZ= -21360.4396 XXYZ= -8261.9318 YYXZ= -4296.3683 ZZXY= -4656.9873 N-N= 3.100983069330D+03 E-N=-1.040290968414D+04 KE= 1.781738495958D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\08-Mar-2024\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=chloroform)\\Isavuconazole_GALJUC_2113413_opt_chloroform_NMR\\0 ,1\S,0,-2.937873,8.063448,6.753348\F,0,-2.000185,10.803386,2.730298\F, 0,2.415503,9.291221,-0.065065\O,0,1.112593,8.453391,4.480547\N,0,1.109 194,11.289415,5.063142\N,0,2.108414,11.104236,5.96742\N,0,2.640733,12. 772903,4.538517\N,0,-0.480493,7.373132,6.51725\N,0,3.725817,4.04661,11 .964901\C,0,2.999448,12.01251,5.610036\C,0,1.449211,12.290433,4.224443 \C,0,-0.097921,10.47681,5.097966\C,0,-0.039536,9.217982,4.174515\C,0,- 1.340991,8.35901,4.400403\C,0,-1.396192,7.126387,3.474935\C,0,-1.45155 6,7.917551,5.840939\C,0,-2.154324,7.336825,8.107576\C,0,-0.849425,7.03 9967,7.809275\C,0,2.956678,4.554183,11.266074\C,0,0.131279,6.408428,8. 709584\C,0,-0.10922,6.303607,10.089683\C,0,0.810378,5.696314,10.929928 \C,0,2.005088,5.180302,10.403465\C,0,2.260476,5.284616,9.028553\C,0,1. 331884,5.892902,8.196266\C,0,0.083018,9.641044,2.706265\C,0,1.204493,9 .272169,1.956151\C,0,1.311482,9.667523,0.633803\C,0,0.346887,10.426612 ,-0.006222\C,0,-0.775394,10.802553,0.726987\C,0,-0.881269,10.40795,2.0 49792\H,0,3.931676,12.13419,6.140509\H,0,0.811914,12.632935,3.424433\H ,0,0.942196,7.992762,5.323279\H,0,-2.199251,8.995218,4.179569\H,0,-2.6 9805,7.160343,9.021546\H,0,-1.016378,6.710299,10.518611\H,0,0.613219,5 .624995,11.992116\H,0,3.181212,4.888485,8.618931\H,0,1.531776,5.965791 ,7.135839\H,0,1.98335,8.678799,2.412554\H,0,0.468224,10.714842,-1.0422 \H,0,-1.564838,11.39554,0.283185\H,0,-0.945504,11.106178,4.829549\H,0, -0.220368,10.159258,6.131866\H,0,-0.533293,6.479226,3.637782\H,0,-2.30 2199,6.550759,3.674558\H,0,-1.411243,7.429968,2.427057\\Version=ES64L- G16RevA.03\HF=-1795.4389179\RMSD=9.552e-09\Dipole=-4.0831292,0.2119484 ,-1.127925\Quadrupole=6.5243841,7.016183,-13.540567,-62.4077703,-58.48 3041,-3.6786715\PG=C01 [X(C22H17F2N5O1S1)]\\@ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 30 minutes 21.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 50.7 seconds. File lengths (MBytes): RWF= 295 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 12:41:11 2024.