Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3521.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= 3523. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------ # B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=dmso) ------------------------------------------------------------ 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=21,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_dmso_NMR --------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75078 -1.70898 2.55145 F -3.57978 -1.15067 1.74896 F -7.062 -1.20084 -1.39549 O -0.92133 0.29995 -1.30617 N -2.14091 2.08085 0.70959 N 1.56169 -1.01178 0.2163 N -1.82634 2.80683 -0.39812 N -3.44986 3.83907 0.77652 N 8.71574 0.91574 -1.61431 C -1.58941 -0.20242 -0.15929 C -0.88833 -1.5541 0.23292 C -1.4521 0.82615 0.99728 C -3.07556 -0.47087 -0.48002 C -0.813 -2.52373 -0.96002 C 0.4834 -1.37019 0.84277 C -3.99258 -0.92891 0.46717 C -3.57825 -0.27212 -1.77057 C 2.66837 -0.96769 1.04503 C -5.32728 -1.18164 0.1963 C -4.91128 -0.51079 -2.09714 C -3.10997 2.71517 1.39361 C 2.41403 -1.31464 2.34873 C -5.75893 -0.96188 -1.10076 C 3.97315 -0.56915 0.48711 C -2.64074 3.8471 -0.3143 C 5.14216 -0.5832 1.2677 C 4.06875 -0.16201 -0.85392 C 6.36263 -0.20281 0.73335 C 5.28526 0.22027 -1.40009 C 6.44346 0.2032 -0.60876 C 7.69866 0.59653 -1.16437 H -1.51445 -2.00973 1.00168 H -0.39489 1.04723 1.1455 H -1.86444 0.43753 1.9256 H -0.17988 -2.11945 -1.74876 H -1.80747 -2.71151 -1.36853 H -0.39402 -3.47732 -0.63223 H -1.09658 1.25677 -1.36632 H -2.89883 0.07138 -2.53831 H -5.99639 -1.53451 0.96957 H -5.2825 -0.35267 -3.10135 H -3.52495 2.33515 2.31417 H 3.09172 -1.36045 3.18598 H -2.64552 4.62871 -1.05857 H 5.10627 -0.89734 2.30306 H 3.17641 -0.14796 -1.46467 H 7.25392 -0.22001 1.34782 H 5.34273 0.53257 -2.43534 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750783 -1.708979 2.551446 2 9 0 -3.579776 -1.150667 1.748960 3 9 0 -7.061997 -1.200838 -1.395488 4 8 0 -0.921325 0.299947 -1.306168 5 7 0 -2.140905 2.080847 0.709593 6 7 0 1.561685 -1.011776 0.216298 7 7 0 -1.826338 2.806828 -0.398121 8 7 0 -3.449856 3.839073 0.776524 9 7 0 8.715744 0.915738 -1.614308 10 6 0 -1.589410 -0.202416 -0.159294 11 6 0 -0.888325 -1.554098 0.232920 12 6 0 -1.452101 0.826147 0.997278 13 6 0 -3.075555 -0.470866 -0.480018 14 6 0 -0.812997 -2.523731 -0.960019 15 6 0 0.483398 -1.370189 0.842768 16 6 0 -3.992575 -0.928913 0.467171 17 6 0 -3.578252 -0.272121 -1.770573 18 6 0 2.668370 -0.967692 1.045033 19 6 0 -5.327280 -1.181643 0.196304 20 6 0 -4.911283 -0.510793 -2.097137 21 6 0 -3.109969 2.715167 1.393614 22 6 0 2.414031 -1.314641 2.348729 23 6 0 -5.758925 -0.961876 -1.100760 24 6 0 3.973146 -0.569154 0.487108 25 6 0 -2.640741 3.847101 -0.314296 26 6 0 5.142160 -0.583204 1.267699 27 6 0 4.068754 -0.162014 -0.853921 28 6 0 6.362631 -0.202813 0.733354 29 6 0 5.285255 0.220274 -1.400088 30 6 0 6.443459 0.203196 -0.608764 31 6 0 7.698656 0.596533 -1.164371 32 1 0 -1.514452 -2.009726 1.001680 33 1 0 -0.394887 1.047228 1.145502 34 1 0 -1.864435 0.437529 1.925602 35 1 0 -0.179884 -2.119451 -1.748763 36 1 0 -1.807473 -2.711509 -1.368533 37 1 0 -0.394024 -3.477318 -0.632234 38 1 0 -1.096581 1.256766 -1.366317 39 1 0 -2.898827 0.071383 -2.538307 40 1 0 -5.996385 -1.534508 0.969566 41 1 0 -5.282499 -0.352670 -3.101346 42 1 0 -3.524946 2.335151 2.314173 43 1 0 3.091719 -1.360450 3.185983 44 1 0 -2.645515 4.628713 -1.058574 45 1 0 5.106271 -0.897337 2.303058 46 1 0 3.176409 -0.147961 -1.464665 47 1 0 7.253921 -0.220014 1.347816 48 1 0 5.342729 0.532565 -2.435336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439531 0.000000 3 F 8.767898 4.692114 0.000000 4 O 4.659712 4.301796 6.322040 0.000000 5 N 5.110486 3.686911 6.278373 2.953349 0.000000 6 N 2.568379 5.366839 8.775049 3.194348 4.849415 7 N 5.977793 4.831798 6.668452 2.815679 1.361261 8 N 7.181685 5.085274 6.570076 4.822498 2.192987 9 N 9.363933 12.913613 15.920581 9.661638 11.163549 10 C 3.885144 2.915848 5.698617 1.419164 2.504476 11 C 2.843629 3.115292 6.394586 2.409847 3.874145 12 C 3.700676 2.999970 6.426891 2.421667 1.459961 13 C 5.036225 2.384263 4.154836 2.432567 2.966477 14 C 3.929328 4.108398 6.402318 2.846878 5.074749 15 C 1.762343 4.168784 7.872195 3.062765 4.337551 16 C 5.239480 1.364757 3.600666 3.753319 3.542048 17 C 6.283705 3.627528 3.624870 2.757208 3.708591 18 C 2.548711 6.290336 10.034468 4.474479 5.703967 19 C 6.539696 2.337835 2.354445 4.885179 4.589149 20 C 7.423204 4.120050 2.365173 4.147613 4.719039 21 C 5.984902 3.910455 6.223561 4.232289 1.345114 22 C 1.721334 6.025972 10.189564 5.204783 5.912998 23 C 7.501538 3.592386 1.357190 5.003675 5.062174 24 C 3.993033 7.679652 11.212385 5.284602 6.667355 25 C 7.112309 5.487850 6.796923 4.064788 2.101865 26 C 4.711642 8.753616 12.506618 6.646096 7.775068 27 C 4.999856 8.139560 11.192232 5.031781 6.784900 28 C 6.088254 10.038991 13.628964 7.580794 8.804873 29 C 6.316492 9.507090 12.428766 6.207802 7.941054 30 C 6.786008 10.385425 13.601014 7.398363 8.885659 31 C 8.209484 11.778932 14.871477 8.626247 10.125803 32 H 2.761071 2.358384 6.097210 3.318516 4.148559 33 H 3.299381 3.916430 7.480694 2.616534 2.075323 34 H 3.440718 2.344347 6.381891 3.369380 2.062912 35 H 4.418872 4.973115 6.952132 2.568874 5.247058 36 H 4.787063 3.911016 5.467438 3.139748 5.234163 37 H 3.817515 4.607863 7.087086 3.872979 5.978737 38 H 5.249501 4.654776 6.451888 0.974595 2.465588 39 H 6.511139 4.509740 4.500729 2.341137 3.893744 40 H 6.932320 2.568032 2.615405 5.856656 5.291796 41 H 8.378193 5.202070 2.606905 4.761136 5.505894 42 H 5.890089 3.531770 6.227000 4.901813 2.134225 43 H 2.450325 6.827729 11.140615 6.248269 6.734641 44 H 8.045708 6.492790 7.321372 4.666085 3.142080 45 H 4.437424 8.707388 12.721560 7.126845 7.995641 46 H 4.944652 7.548433 10.292633 4.125187 6.161884 47 H 6.779126 10.880994 14.609355 8.610960 9.693505 48 H 7.139922 9.997635 12.568341 6.369262 8.263930 6 7 8 9 10 6 N 0.000000 7 N 5.141784 0.000000 8 N 6.997152 2.254136 0.000000 9 N 7.631971 10.779185 12.738280 0.000000 10 C 3.274986 3.027990 4.546498 10.467260 0.000000 11 C 2.509370 4.505081 5.995268 10.087144 1.572386 12 C 3.615356 2.451589 3.621806 10.498261 1.553851 13 C 4.720321 3.508636 4.504950 11.926610 1.543877 14 C 3.051040 5.455039 7.103090 10.151598 2.575360 15 C 1.297547 4.931750 6.527732 8.890118 2.581541 16 C 5.560540 4.404211 4.808735 13.009099 2.587558 17 C 5.560009 3.799046 4.837986 12.352237 2.560580 18 C 1.383292 6.044179 7.785228 6.869508 4.490517 19 C 6.891088 5.340209 5.391564 14.313764 3.880336 20 C 6.892190 4.838404 5.414336 13.709996 3.858131 21 C 6.091020 2.205997 1.326457 12.334222 3.638119 22 C 2.316351 6.520155 7.963527 7.771219 4.853325 23 C 7.438310 5.492001 5.648461 14.604972 4.341428 24 C 2.466657 6.768670 8.638124 5.395655 5.611984 25 C 6.445975 1.323800 1.358168 11.800537 4.186635 26 C 3.756184 7.926363 9.675770 4.829420 6.891687 27 C 2.855321 6.616184 8.671594 4.830554 5.700786 28 C 4.896004 8.797579 10.612427 3.507109 8.001986 29 C 4.242125 7.633410 9.702346 3.506824 6.998518 30 C 5.097902 8.672532 10.630913 2.584979 8.055652 31 C 6.492713 9.808061 11.771595 1.157067 9.376389 32 H 3.327965 5.025526 6.164814 10.957127 2.149383 33 H 2.988493 2.743723 4.154922 9.520370 2.165869 34 H 4.093959 3.318843 3.924849 11.166908 2.198172 35 H 2.849820 5.366868 7.250779 9.400141 2.861503 36 H 4.092922 5.603044 7.085818 11.133527 2.793807 37 H 3.259402 6.449560 8.053092 10.161264 3.518182 38 H 3.836317 1.967903 4.098534 9.821381 1.956782 39 H 5.353247 3.635009 5.048487 11.681822 2.729330 40 H 7.613480 6.173091 5.949575 15.136937 4.740277 41 H 7.634398 5.406931 5.997263 14.134035 4.724103 42 H 6.440250 3.234855 2.152158 12.933762 4.037770 43 H 3.358810 7.375588 8.696708 7.736503 5.868977 44 H 7.151290 2.103928 2.153620 11.965502 5.026318 45 H 4.114821 8.311334 9.898040 5.626837 7.167861 46 H 2.485789 5.907264 8.051506 5.642524 4.941659 47 H 5.857369 9.729397 11.461824 3.492998 8.970852 48 H 4.869543 7.792178 9.927668 3.492583 7.333152 11 12 13 14 15 11 C 0.000000 12 C 2.562743 0.000000 13 C 2.542764 2.549559 0.000000 14 C 1.539145 3.932067 3.092543 0.000000 15 C 1.512402 2.931539 3.901883 2.502267 0.000000 16 C 3.175232 3.132931 1.395672 3.832758 4.513328 17 C 3.590704 3.658922 1.399191 3.656963 4.953010 18 C 3.695061 4.494265 5.963664 4.308295 2.230923 19 C 4.454704 4.437318 2.456192 4.849436 5.849568 20 C 4.764645 4.829985 2.446746 4.705412 6.203562 21 C 4.950711 2.544407 3.696280 6.185606 5.468624 22 C 3.929318 4.621295 6.232922 4.777386 2.449152 23 C 5.084503 5.113465 2.797657 5.188584 6.550620 24 C 4.966752 5.624984 7.115418 5.368586 3.598123 25 C 5.704679 3.501322 4.342967 6.659212 6.190247 26 C 6.195172 6.748605 8.402260 6.647726 4.743835 27 C 5.262295 5.906204 7.160750 5.424063 4.146471 28 C 7.392751 7.886599 9.519636 7.729412 5.995008 29 C 6.627835 7.176797 8.439630 6.701634 5.533336 30 C 7.586275 8.081294 9.543718 7.759875 6.332836 31 C 8.961801 9.405413 10.848562 9.067858 7.743162 32 H 1.091157 2.836562 2.645857 2.145811 2.103727 33 H 2.800569 1.090206 3.483232 4.166507 2.589776 34 H 2.790079 1.087579 2.842358 4.266309 3.154789 35 H 2.179124 4.223248 3.565453 1.089216 2.778015 36 H 2.179240 4.270639 2.723595 1.091388 3.455008 37 H 2.166010 4.721721 4.031443 1.091929 2.717626 38 H 3.240661 2.428664 2.772468 3.812828 3.778529 39 H 3.789988 3.893976 2.135842 3.684603 4.994922 40 H 5.160941 5.120935 3.429851 5.618663 6.483106 41 H 5.645310 5.732388 3.428693 5.410659 7.059529 42 H 5.139031 2.882359 3.985372 6.456294 5.653441 43 H 4.959721 5.497084 7.229536 5.812862 3.506293 44 H 6.556129 4.484448 5.150278 7.384124 7.027946 45 H 6.375891 6.905628 8.652726 6.952019 4.871036 46 H 4.623968 5.332275 6.337259 4.670579 3.751053 47 H 8.325800 8.775657 10.492949 8.701056 6.886070 48 H 7.092234 7.618316 8.700440 7.029258 6.162754 16 17 18 19 20 16 C 0.000000 17 C 2.368657 0.000000 18 C 6.686076 6.887071 0.000000 19 C 1.385164 2.784768 8.043416 0.000000 20 C 2.755816 1.393047 8.217854 2.425482 0.000000 21 C 3.862203 4.376672 6.861061 4.640598 5.083000 22 C 6.688322 7.345948 1.372838 8.036076 8.606516 23 C 2.362094 2.383222 8.696192 1.384554 1.383741 24 C 7.973866 7.887266 1.473958 9.325108 9.252827 25 C 5.024784 4.468519 7.294975 5.724200 5.227344 26 C 9.176260 9.239776 2.513374 10.541119 10.601843 27 C 8.204782 7.702537 2.493235 9.509368 9.072392 28 C 10.384044 10.251615 3.785465 11.743106 11.627883 29 C 9.533384 8.884901 3.773323 10.823111 10.246449 30 C 10.552256 10.100021 4.284544 11.879234 11.474110 31 C 11.902680 11.326548 5.712446 13.216972 12.692785 32 H 2.755894 3.868324 4.310883 3.983969 4.836107 33 H 4.160364 4.514198 3.667907 5.495211 5.774077 34 H 2.919446 4.135515 4.826631 4.195651 5.134689 35 H 4.567752 3.868076 4.152637 5.581976 5.009519 36 H 3.364837 3.041037 5.375813 4.144665 3.873971 37 H 4.544516 4.659229 4.299966 5.503963 5.599271 38 H 4.065176 2.942721 4.993764 5.127030 4.267354 39 H 3.351086 1.081216 6.701767 3.865948 2.140920 40 H 2.152766 3.866439 8.683603 1.081734 3.410294 41 H 3.838004 2.163770 8.988160 3.400544 1.082238 42 H 3.779445 4.846221 7.132787 4.483483 5.429639 43 H 7.600354 8.380956 2.217465 8.935866 9.627114 44 H 5.918587 5.039357 7.998893 6.521259 5.711991 45 H 9.282267 9.612820 2.744255 10.647921 10.948174 46 H 7.465669 6.762724 2.688614 8.725826 8.120494 47 H 11.303174 11.272224 4.655962 12.670333 12.646914 48 H 9.884754 8.981833 4.638527 11.122640 10.312504 21 22 23 24 25 21 C 0.000000 22 C 6.904069 0.000000 23 C 5.172960 8.878098 0.000000 24 C 7.859964 2.540123 9.868574 0.000000 25 C 2.102000 7.699740 5.785141 7.993063 0.000000 26 C 8.887786 3.024287 11.161839 1.405743 9.094166 27 C 8.053797 3.784656 9.863264 1.404729 7.834636 28 C 9.933816 4.408746 12.283007 2.429914 9.927743 29 C 9.192880 4.965231 11.111300 2.430295 8.783748 30 C 10.079063 5.223685 12.267747 2.810677 9.792213 31 C 11.307443 6.627346 13.547663 4.238589 10.871612 32 H 5.002389 4.210779 4.851164 5.696821 6.107597 33 H 3.196131 3.862150 6.152649 4.703816 3.874811 34 H 2.649906 4.642672 5.126817 6.095903 4.152707 35 H 6.467879 4.915847 5.734596 4.964897 6.611600 36 H 6.226939 5.795720 4.329768 6.438062 6.694857 37 H 7.058845 4.631251 5.943831 5.364934 7.667851 38 H 3.714550 5.721722 5.170140 5.698359 3.193903 39 H 4.742803 7.350554 3.363677 7.535744 4.389633 40 H 5.154702 8.525581 2.161144 10.027773 6.470731 41 H 5.859708 9.479730 2.144868 9.929292 5.690748 42 H 1.078910 6.970913 5.246219 8.245880 3.158585 43 H 7.634407 1.078125 9.842201 2.947370 8.498920 44 H 3.144933 8.516582 6.399202 8.556496 1.079301 45 H 9.021301 2.724772 11.386072 2.165491 9.453911 46 H 7.475681 4.060091 8.979704 2.149793 7.150042 47 H 10.771611 5.062072 13.261977 3.409722 10.826282 48 H 9.532718 5.905652 11.281009 3.410311 8.900604 26 27 28 29 30 26 C 0.000000 27 C 2.414720 0.000000 28 C 1.385558 2.789799 0.000000 29 C 2.789828 1.387198 2.427203 0.000000 30 C 2.415143 2.415099 1.404513 1.402826 0.000000 31 C 3.720540 3.721285 2.454644 2.453903 1.427912 32 H 6.812945 6.166805 8.086122 7.548338 8.415397 33 H 5.773398 5.038259 6.884513 6.279164 7.110050 34 H 7.111055 6.579356 8.337632 7.888313 8.689018 35 H 6.307396 4.762691 7.255268 5.955135 7.110764 36 H 7.731546 6.426103 8.801255 7.674838 8.783543 37 H 6.529546 5.563881 7.631487 6.820264 7.765173 38 H 7.017508 5.381094 7.885356 6.465546 7.650889 39 H 8.920294 7.172086 9.826167 8.264194 9.540378 40 H 11.183070 10.320652 12.432799 11.660614 12.659402 41 H 11.305539 9.619418 12.261176 10.719140 12.000835 42 H 9.204924 8.598659 10.329784 9.792246 10.604616 43 H 2.913457 4.325699 4.249044 5.323752 5.298986 44 H 9.655232 8.250719 10.377926 9.080092 10.119139 45 H 1.082560 3.403477 2.127152 3.872258 3.387913 46 H 3.394028 1.081427 3.871215 2.141728 3.395511 47 H 2.144262 3.872505 1.082708 3.408882 2.159667 48 H 3.872678 2.146235 3.409043 1.082851 2.157882 31 32 33 34 35 31 C 0.000000 32 H 9.816604 0.000000 33 H 8.428765 3.258693 0.000000 34 H 10.051165 2.639162 1.771965 0.000000 35 H 8.354010 3.059093 4.295446 4.782972 0.000000 36 H 10.067339 2.489231 4.737497 4.557522 1.773176 37 H 9.075842 2.465534 4.861261 4.902108 1.770959 38 H 8.822295 4.056106 2.616394 3.478143 3.519295 39 H 10.699071 4.333476 4.559873 4.596794 3.579914 40 H 14.023166 4.507171 6.170340 4.677173 6.446949 41 H 13.159151 5.811956 6.624514 6.130072 5.566657 42 H 11.878228 4.964139 3.580755 2.551324 6.894952 43 H 6.631684 5.139022 4.702861 5.420770 5.969186 44 H 11.102772 7.042217 4.769729 5.203981 7.217577 45 H 4.579866 6.838492 5.948446 7.107396 6.771577 46 H 4.592947 5.617224 4.582096 6.103017 3.902843 47 H 2.678735 8.955850 7.755714 9.160274 8.273942 48 H 2.677655 8.080672 6.782884 8.424371 6.164724 36 37 38 39 40 36 H 0.000000 37 H 1.768174 0.000000 38 H 4.031449 4.841902 0.000000 39 H 3.209971 4.743462 2.454951 0.000000 40 H 4.939537 6.142208 6.103740 4.947618 0.000000 41 H 4.543409 6.305325 4.808588 2.485704 4.298686 42 H 6.479260 7.229715 4.539370 5.391033 4.784375 43 H 6.824299 5.586619 6.716778 8.408584 9.356091 44 H 7.394407 8.423700 3.723430 4.798232 7.302532 45 H 8.035649 6.747258 7.521958 9.405255 11.200587 46 H 5.605363 4.952328 4.499041 6.173274 9.591045 47 H 9.782380 8.545273 8.903835 10.874978 13.320720 48 H 7.923855 7.227771 6.567494 8.255092 12.018388 41 42 43 44 45 41 H 0.000000 42 H 6.296127 0.000000 43 H 10.520155 7.628747 0.000000 44 H 5.995063 4.172439 9.316769 0.000000 45 H 11.723088 9.216670 2.247766 10.095939 0.000000 46 H 8.618222 8.084159 4.806852 7.541639 4.299031 47 H 13.303175 11.119653 4.690776 11.282717 2.446151 48 H 10.682822 10.219727 6.344271 9.082177 4.955089 46 47 48 46 H 0.000000 47 H 4.953922 0.000000 48 H 2.469466 4.304796 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): 0.2700884 0.0615930 0.0586532 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 3072.8925713079 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= 3.81D-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= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1644 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3417 3198. Error on total polarization charges = 0.01089 SCF Done: E(RB3LYP) = -1795.44326645 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 0.13087944D+02 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.66D-12 3.33D-08 XBig12= 1.81D+02 3.17D+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= 6.05D-01 2.76D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 1.39D-03 7.72D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 2.96D-06 5.84D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 1.30D-08 3.86D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 3.80D-11 1.60D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 1.36D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 235.5881 Anisotropy = 175.7295 XX= 160.0654 YX= -55.2158 ZX= 100.5417 XY= -59.5022 YY= 289.1555 ZY= 26.9836 XZ= 169.8362 YZ= 45.5105 ZZ= 257.5434 Eigenvalues: 46.1914 307.8319 352.7411 2 F Isotropic = 297.6237 Anisotropy = 122.5294 XX= 233.6234 YX= -33.5736 ZX= 2.7992 XY= -33.4716 YY= 365.2498 ZY= 25.3300 XZ= 13.4165 YZ= 24.8157 ZZ= 293.9977 Eigenvalues: 222.7967 290.7643 379.3099 3 F Isotropic = 295.7225 Anisotropy = 102.9103 XX= 309.5373 YX= -16.2277 ZX= 13.3891 XY= -16.6892 YY= 351.0996 ZY= 37.0739 XZ= 14.4120 YZ= 37.9878 ZZ= 226.5307 Eigenvalues: 212.7880 310.0502 364.3294 4 O Isotropic = 279.1629 Anisotropy = 25.9182 XX= 278.2425 YX= 14.5334 ZX= -15.0217 XY= 1.6546 YY= 292.8337 ZY= -1.1317 XZ= 0.8818 YZ= 8.3663 ZZ= 266.4124 Eigenvalues: 261.5892 279.4577 296.4417 5 N Isotropic = 40.5573 Anisotropy = 140.2406 XX= 74.1298 YX= 60.7473 ZX= 17.2781 XY= 69.5635 YY= -15.5610 ZY= 53.7811 XZ= 15.4357 YZ= 55.3754 ZZ= 63.1030 Eigenvalues: -63.8793 51.5001 134.0510 6 N Isotropic = -50.5422 Anisotropy = 406.4547 XX= -282.5752 YX= -90.9360 ZX= -73.3028 XY= -80.8394 YY= 194.0877 ZY= 43.6615 XZ= -31.8187 YZ= 52.3434 ZZ= -63.1392 Eigenvalues: -305.5929 -66.4613 220.4276 7 N Isotropic = -20.8461 Anisotropy = 286.1967 XX= 58.2743 YX= 53.4061 ZX= 103.6213 XY= 73.7568 YY= -59.0445 ZY= 121.4866 XZ= 81.0900 YZ= 119.4709 ZZ= -61.7682 Eigenvalues: -183.1879 -49.3022 169.9516 8 N Isotropic = 8.7345 Anisotropy = 338.9258 XX= 77.3088 YX= 100.0230 ZX= 116.5107 XY= 81.1643 YY= -7.6564 ZY= 123.0868 XZ= 126.1513 YZ= 111.9666 ZZ= -43.4491 Eigenvalues: -152.1764 -56.3053 234.6850 9 N Isotropic = 3.7285 Anisotropy = 362.0171 XX= 165.2708 YX= 88.9199 ZX= -117.6189 XY= 88.7316 YY= -101.7032 ZY= -44.2797 XZ= -117.6147 YZ= -44.6974 ZZ= -52.3821 Eigenvalues: -131.0002 -102.8875 245.0732 10 C Isotropic = 110.0656 Anisotropy = 24.4743 XX= 110.4108 YX= 3.1160 ZX= -8.2781 XY= 3.0732 YY= 106.0993 ZY= -12.7226 XZ= -10.6231 YZ= -7.2627 ZZ= 113.6867 Eigenvalues: 98.2248 105.5902 126.3817 11 C Isotropic = 143.8604 Anisotropy = 21.9230 XX= 149.1367 YX= -4.8518 ZX= 14.9108 XY= -7.1778 YY= 149.0209 ZY= -2.1293 XZ= 5.3739 YZ= -2.5084 ZZ= 133.4235 Eigenvalues: 128.4339 144.6716 158.4757 12 C Isotropic = 135.7617 Anisotropy = 27.8701 XX= 131.0141 YX= -9.2396 ZX= 1.9169 XY= -12.2064 YY= 149.0924 ZY= 6.3537 XZ= 9.9688 YZ= 4.8425 ZZ= 127.1785 Eigenvalues: 118.7462 134.1972 154.3418 13 C Isotropic = 69.4718 Anisotropy = 139.6040 XX= 19.4515 YX= -32.8992 ZX= -4.8271 XY= -28.4997 YY= 149.5926 ZY= 25.6308 XZ= -21.9537 YZ= 24.3244 ZZ= 39.3715 Eigenvalues: 10.1733 35.7010 162.5412 14 C Isotropic = 174.6280 Anisotropy = 22.1520 XX= 173.4782 YX= -1.0576 ZX= 3.7025 XY= 2.2720 YY= 172.2416 ZY= 12.5550 XZ= 4.3549 YZ= 13.5912 ZZ= 178.1643 Eigenvalues: 161.4393 173.0487 189.3961 15 C Isotropic = 20.6248 Anisotropy = 113.0366 XX= -17.9955 YX= -13.9432 ZX= -38.4284 XY= -26.7027 YY= 86.1071 ZY= 19.0970 XZ= -1.2108 YZ= 23.5343 ZZ= -6.2372 Eigenvalues: -32.9166 -1.1915 95.9825 16 C Isotropic = 36.5427 Anisotropy = 83.0257 XX= 47.3178 YX= -3.8758 ZX= -24.4563 XY= -5.2869 YY= 84.8662 ZY= 23.3040 XZ= -21.5522 YZ= 23.8327 ZZ= -22.5560 Eigenvalues: -33.3209 51.0558 91.8931 17 C Isotropic = 64.3466 Anisotropy = 177.6994 XX= 23.2527 YX= -42.3922 ZX= 22.5421 XY= -44.6514 YY= 160.5167 ZY= 48.1684 XZ= 26.5504 YZ= 49.3608 ZZ= 9.2704 Eigenvalues: -31.4153 41.6423 182.8129 18 C Isotropic = 44.7818 Anisotropy = 81.4560 XX= -3.4814 YX= -20.3023 ZX= -8.2317 XY= -15.1461 YY= 94.0813 ZY= 7.9182 XZ= -34.6101 YZ= 4.5543 ZZ= 43.7454 Eigenvalues: -13.6852 48.9448 99.0857 19 C Isotropic = 91.7188 Anisotropy = 111.4014 XX= 64.8226 YX= -27.3675 ZX= 14.7897 XY= -27.3223 YY= 151.8583 ZY= 30.6550 XZ= 13.0205 YZ= 30.2062 ZZ= 58.4757 Eigenvalues: 33.3014 75.8687 165.9864 20 C Isotropic = 85.2911 Anisotropy = 135.3553 XX= 66.6882 YX= -17.1549 ZX= -33.4188 XY= -21.1569 YY= 163.4395 ZY= 28.8522 XZ= -20.2023 YZ= 32.3673 ZZ= 25.7457 Eigenvalues: 9.9216 70.4238 175.5280 21 C Isotropic = 53.1840 Anisotropy = 104.4366 XX= 68.8549 YX= 19.5650 ZX= 50.4313 XY= 17.0289 YY= 66.7111 ZY= 34.5471 XZ= 56.3587 YZ= 25.0304 ZZ= 23.9860 Eigenvalues: -14.4619 51.2054 122.8084 22 C Isotropic = 72.4312 Anisotropy = 114.7564 XX= 36.6062 YX= -16.8880 ZX= -30.3368 XY= -12.5150 YY= 142.0963 ZY= 18.7197 XZ= -44.0931 YZ= 15.4365 ZZ= 38.5910 Eigenvalues: 0.3563 68.0018 148.9355 23 C Isotropic = 33.1928 Anisotropy = 92.3610 XX= -29.0354 YX= -23.7801 ZX= -21.4504 XY= -25.2279 YY= 86.8485 ZY= 7.7813 XZ= -19.1593 YZ= 8.8714 ZZ= 41.7654 Eigenvalues: -38.2258 43.0375 94.7668 24 C Isotropic = 57.7612 Anisotropy = 172.5871 XX= -11.2139 YX= -37.5775 ZX= 12.0985 XY= -37.6638 YY= 152.7795 ZY= 45.3984 XZ= 14.6714 YZ= 43.2721 ZZ= 31.7179 Eigenvalues: -29.1523 29.6166 172.8193 25 C Isotropic = 46.3548 Anisotropy = 109.6930 XX= 79.9353 YX= 20.0797 ZX= 32.6150 XY= 19.5563 YY= 32.7523 ZY= 59.2722 XZ= 29.4229 YZ= 54.9965 ZZ= 26.3768 Eigenvalues: -28.4758 48.0567 119.4835 26 C Isotropic = 71.5962 Anisotropy = 161.3440 XX= 57.7861 YX= -19.9180 ZX= -8.7363 XY= -16.7749 YY= 160.2613 ZY= 53.1994 XZ= -6.4525 YZ= 52.8323 ZZ= -3.2587 Eigenvalues: -19.0007 54.6304 179.1589 27 C Isotropic = 69.4520 Anisotropy = 165.9196 XX= 12.2804 YX= -19.8508 ZX= -38.2430 XY= -19.3897 YY= 165.2966 ZY= 38.3110 XZ= -37.7485 YZ= 36.5853 ZZ= 30.7788 Eigenvalues: -17.9443 46.2351 180.0651 28 C Isotropic = 63.0290 Anisotropy = 171.1611 XX= -3.6114 YX= -18.3922 ZX= -50.4619 XY= -22.2391 YY= 163.0429 ZY= 34.1977 XZ= -36.7541 YZ= 36.4358 ZZ= 29.6554 Eigenvalues: -33.7115 45.6621 177.1364 29 C Isotropic = 62.4138 Anisotropy = 171.8672 XX= 49.2664 YX= -25.2057 ZX= 5.1381 XY= -20.6776 YY= 156.1964 ZY= 58.1263 XZ= -9.1985 YZ= 55.2429 ZZ= -18.2213 Eigenvalues: -35.2795 45.5289 176.9920 30 C Isotropic = 85.9140 Anisotropy = 128.4762 XX= 22.2802 YX= -35.3311 ZX= 26.4156 XY= -35.8082 YY= 155.8355 ZY= 31.3067 XZ= 25.9482 YZ= 31.5141 ZZ= 79.6264 Eigenvalues: -0.7766 86.9539 171.5648 31 C Isotropic = 80.4411 Anisotropy = 308.6062 XX= 217.3461 YX= 75.3659 ZX= -102.3362 XY= 75.4536 YY= -5.1877 ZY= -35.9759 XZ= -102.2330 YZ= -36.0348 ZZ= 29.1650 Eigenvalues: -29.6031 -15.2521 286.1786 32 H Isotropic = 27.9935 Anisotropy = 5.2913 XX= 30.0458 YX= 0.4224 ZX= -1.3006 XY= -0.8912 YY= 24.6699 ZY= -4.2558 XZ= -1.0946 YZ= -2.0408 ZZ= 29.2647 Eigenvalues: 22.9885 29.4709 31.5210 33 H Isotropic = 28.0611 Anisotropy = 9.6615 XX= 31.1530 YX= -3.2003 ZX= 2.2469 XY= -4.2638 YY= 28.9958 ZY= -0.3375 XZ= 3.3765 YZ= -0.0063 ZZ= 24.0346 Eigenvalues: 22.8227 26.8586 34.5021 34 H Isotropic = 26.8373 Anisotropy = 3.9936 XX= 25.7764 YX= -1.4893 ZX= -2.0241 XY= -1.7831 YY= 26.1689 ZY= -0.4619 XZ= -1.6892 YZ= -0.8942 ZZ= 28.5666 Eigenvalues: 23.6222 27.3900 29.4997 35 H Isotropic = 29.7194 Anisotropy = 7.9824 XX= 29.3477 YX= 0.4223 ZX= -3.9421 XY= -0.2405 YY= 27.5367 ZY= 1.7158 XZ= -3.8816 YZ= -0.0476 ZZ= 32.2738 Eigenvalues: 26.3652 27.7519 35.0410 36 H Isotropic = 30.9207 Anisotropy = 7.0059 XX= 33.7487 YX= 0.7410 ZX= 3.0313 XY= -1.2114 YY= 30.8367 ZY= 3.9095 XZ= 3.1959 YZ= 3.2642 ZZ= 28.1767 Eigenvalues: 24.8408 32.3300 35.5913 37 H Isotropic = 30.7450 Anisotropy = 9.3612 XX= 27.9175 YX= -3.0392 ZX= 0.9239 XY= -2.0129 YY= 36.2072 ZY= 1.0219 XZ= 0.7659 YZ= 1.0727 ZZ= 28.1103 Eigenvalues: 26.4554 28.7938 36.9858 38 H Isotropic = 26.2073 Anisotropy = 22.2060 XX= 16.6468 YX= -2.6613 ZX= -2.4828 XY= -3.8789 YY= 40.0189 ZY= -4.9565 XZ= -4.3037 YZ= -2.3685 ZZ= 21.9562 Eigenvalues: 14.1825 23.4282 41.0113 39 H Isotropic = 23.9428 Anisotropy = 10.4747 XX= 26.7666 YX= 1.4365 ZX= 5.5523 XY= 0.2532 YY= 19.8882 ZY= -0.0601 XZ= 4.1513 YZ= 0.0964 ZZ= 25.1736 Eigenvalues: 19.6478 21.2547 30.9259 40 H Isotropic = 24.9312 Anisotropy = 5.5788 XX= 27.8666 YX= 1.7285 ZX= 1.2565 XY= 1.3947 YY= 21.4840 ZY= -0.9888 XZ= 1.4487 YZ= -0.6367 ZZ= 25.4429 Eigenvalues: 20.8501 25.2930 28.6504 41 H Isotropic = 24.8555 Anisotropy = 4.4788 XX= 27.3368 YX= 1.9736 ZX= 0.1797 XY= 1.5902 YY= 21.5477 ZY= -0.9968 XZ= 0.3251 YZ= -0.8769 ZZ= 25.6821 Eigenvalues: 20.8485 25.8768 27.8414 42 H Isotropic = 23.8523 Anisotropy = 7.0619 XX= 23.1312 YX= -2.9308 ZX= -2.0007 XY= -2.1168 YY= 24.9880 ZY= 2.1580 XZ= -2.4923 YZ= 2.0966 ZZ= 23.4377 Eigenvalues: 20.9427 22.0540 28.5602 43 H Isotropic = 23.8783 Anisotropy = 6.7577 XX= 28.1604 YX= 1.5501 ZX= -0.6343 XY= 1.1570 YY= 19.3029 ZY= -1.2086 XZ= 0.4411 YZ= -1.4190 ZZ= 24.1717 Eigenvalues: 18.7931 24.4585 28.3835 44 H Isotropic = 23.9113 Anisotropy = 4.7267 XX= 22.8646 YX= -2.1920 ZX= -1.1779 XY= -1.8159 YY= 26.0593 ZY= -1.0274 XZ= -1.1481 YZ= -0.9384 ZZ= 22.8101 Eigenvalues: 20.8034 23.8682 27.0625 45 H Isotropic = 23.6776 Anisotropy = 9.2379 XX= 29.5539 YX= 1.8652 ZX= 0.0874 XY= 1.5884 YY= 18.5956 ZY= -1.5301 XZ= -0.3113 YZ= -1.4255 ZZ= 22.8833 Eigenvalues: 17.9101 23.2865 29.8362 46 H Isotropic = 23.1190 Anisotropy = 9.7428 XX= 27.2298 YX= 2.1624 ZX= -2.3338 XY= 2.4482 YY= 17.7945 ZY= -2.8942 XZ= -2.5795 YZ= -2.6276 ZZ= 24.3326 Eigenvalues: 16.6015 23.1413 29.6142 47 H Isotropic = 23.8979 Anisotropy = 6.1564 XX= 24.7808 YX= 1.3369 ZX= -1.9372 XY= 1.2163 YY= 20.7787 ZY= -2.1322 XZ= -1.2230 YZ= -2.0346 ZZ= 26.1344 Eigenvalues: 19.9515 23.7400 28.0022 48 H Isotropic = 23.8281 Anisotropy = 7.1085 XX= 28.3221 YX= 1.0375 ZX= 1.1306 XY= 1.2836 YY= 20.1848 ZY= -0.6584 XZ= 0.4404 YZ= -0.8301 ZZ= 22.9775 Eigenvalues: 19.7940 23.1233 28.5671 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 -- -88.92375 -24.72412 -24.71377 -19.15217 -14.43722 Alpha occ. eigenvalues -- -14.37539 -14.34431 -14.34223 -14.33751 -10.28929 Alpha occ. eigenvalues -- -10.28540 -10.27764 -10.26509 -10.26404 -10.24777 Alpha occ. eigenvalues -- -10.24614 -10.23875 -10.23870 -10.23695 -10.22834 Alpha occ. eigenvalues -- -10.22351 -10.21939 -10.21587 -10.21516 -10.21241 Alpha occ. eigenvalues -- -10.20818 -10.20817 -10.20787 -10.20434 -10.20226 Alpha occ. eigenvalues -- -10.18111 -7.98511 -5.94886 -5.94526 -5.94254 Alpha occ. eigenvalues -- -1.23125 -1.22297 -1.09331 -1.03472 -0.97660 Alpha occ. eigenvalues -- -0.91762 -0.91585 -0.88049 -0.87938 -0.85659 Alpha occ. eigenvalues -- -0.82582 -0.80884 -0.80000 -0.77341 -0.76702 Alpha occ. 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3.02989 3.04480 Alpha virt. eigenvalues -- 3.05558 3.05667 3.07312 3.09502 3.11801 Alpha virt. eigenvalues -- 3.12575 3.17593 3.18106 3.19186 3.19393 Alpha virt. eigenvalues -- 3.23042 3.25275 3.26620 3.30519 3.31453 Alpha virt. eigenvalues -- 3.34646 3.36197 3.38560 3.39965 3.45077 Alpha virt. eigenvalues -- 3.46321 3.46977 3.47396 3.49110 3.51371 Alpha virt. eigenvalues -- 3.53585 3.55026 3.56277 3.76959 3.77845 Alpha virt. eigenvalues -- 3.83051 3.94981 4.00805 4.04588 4.04682 Alpha virt. eigenvalues -- 4.07126 4.08927 4.12423 4.12994 4.14010 Alpha virt. eigenvalues -- 4.14353 4.17717 4.20269 4.26851 4.30338 Alpha virt. eigenvalues -- 4.33257 4.35939 4.39603 4.41449 4.41603 Alpha virt. eigenvalues -- 4.42682 4.46366 4.50680 4.56618 4.62234 Alpha virt. eigenvalues -- 4.62907 4.73547 4.83880 4.89933 5.24094 Alpha virt. eigenvalues -- 5.61870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.391750 -0.000071 -0.000000 0.000008 0.000027 -0.086326 2 F -0.000071 9.104981 -0.000001 0.000013 -0.000310 -0.000000 3 F -0.000000 -0.000001 9.095079 0.000000 -0.000000 -0.000000 4 O 0.000008 0.000013 0.000000 8.230275 -0.005068 0.003262 5 N 0.000027 -0.000310 -0.000000 -0.005068 6.698358 0.000009 6 N -0.086326 -0.000000 -0.000000 0.003262 0.000009 6.914976 7 N -0.000001 -0.000002 -0.000000 -0.017025 0.262939 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074908 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001860 0.000975 0.000000 0.219784 -0.033975 -0.002910 11 C -0.061162 -0.006636 -0.000000 -0.059260 0.003311 -0.058562 12 C 0.002439 -0.003973 -0.000000 -0.041008 0.238080 -0.003200 13 C -0.000139 -0.057762 0.000042 -0.051106 -0.005891 0.000049 14 C 0.003234 0.000085 -0.000000 -0.003386 -0.000067 -0.006195 15 C 0.284329 -0.000002 0.000000 -0.002543 0.000304 0.440044 16 C -0.000079 0.270983 0.003332 0.002996 -0.000417 -0.000000 17 C 0.000004 0.002879 0.003125 -0.007341 0.001101 0.000000 18 C -0.075163 0.000000 -0.000000 0.000278 -0.000004 0.408785 19 C -0.000001 -0.037240 -0.037371 -0.000053 -0.000036 0.000000 20 C -0.000000 0.000003 -0.041173 0.000920 -0.000000 0.000000 21 C -0.000001 -0.000017 0.000000 -0.000201 0.390024 -0.000000 22 C 0.308313 0.000000 0.000000 -0.000009 -0.000000 -0.110016 23 C -0.000000 0.002583 0.286100 -0.000014 0.000010 0.000000 24 C 0.004353 0.000000 0.000000 0.000009 -0.000000 -0.061773 25 C 0.000000 -0.000000 0.000000 0.000272 -0.100040 -0.000000 26 C 0.000306 0.000000 0.000000 0.000000 0.000000 0.005159 27 C 0.000147 -0.000000 0.000000 -0.000036 0.000000 -0.010102 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000758 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001298 0.014955 0.000000 0.003236 -0.000012 0.003943 33 H -0.001135 0.000134 0.000000 -0.000422 -0.036718 0.002260 34 H 0.001413 0.013231 0.000000 0.003438 -0.032433 0.000134 35 H 0.000237 -0.000002 -0.000000 0.007877 -0.000001 0.006911 36 H -0.000194 0.000006 0.000000 -0.000289 -0.000001 0.000278 37 H 0.001267 -0.000000 0.000000 0.000191 0.000001 -0.000322 38 H 0.000012 0.000001 0.000000 0.282133 -0.008166 0.000018 39 H 0.000000 -0.000020 -0.000023 0.021403 0.000052 -0.000000 40 H 0.000000 -0.000539 -0.001855 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001201 0.000003 -0.000001 0.000000 42 H -0.000000 0.000191 0.000000 0.000002 -0.041642 -0.000000 43 H -0.031122 0.000000 -0.000000 -0.000000 0.000000 0.004604 44 H 0.000000 -0.000000 0.000000 0.000004 0.005157 -0.000000 45 H -0.000018 0.000000 0.000000 0.000000 -0.000000 -0.000009 46 H 0.000145 -0.000000 -0.000000 0.000160 -0.000000 0.018525 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 -0.001860 -0.061162 0.002439 2 F -0.000002 0.000001 0.000000 0.000975 -0.006636 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19 C 0.000001 0.000000 0.000000 0.005405 0.000027 -0.000167 20 C -0.000023 0.000002 0.000000 0.005834 -0.000046 -0.000113 21 C -0.099735 0.503655 0.000000 -0.000777 -0.000035 -0.035969 22 C 0.000000 -0.000000 -0.000000 0.000028 0.002546 -0.000158 23 C 0.000001 -0.000000 0.000000 -0.000144 0.000003 0.000008 24 C -0.000000 0.000000 0.000015 -0.000002 -0.000140 0.000009 25 C 0.453334 0.452949 -0.000000 0.000387 0.000007 0.008245 26 C 0.000000 0.000000 -0.000105 -0.000000 0.000002 0.000000 27 C -0.000000 -0.000000 -0.000103 -0.000002 -0.000014 -0.000000 28 C 0.000000 -0.000000 -0.000101 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000092 0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.105434 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.911377 0.000000 0.000000 0.000000 32 H 0.000006 0.000000 -0.000000 -0.033117 0.369713 -0.004612 33 H 0.000143 -0.000206 -0.000000 -0.035318 -0.010243 0.370793 34 H 0.003888 0.000217 0.000000 -0.023618 -0.002122 0.361293 35 H 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H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000026 -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 -0.000129 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506839 -0.000000 0.002167 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536430 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002167 -0.000000 0.585032 -0.000146 -0.005267 0.000016 46 H -0.000012 -0.000000 -0.000146 0.575510 0.000016 -0.005304 47 H -0.000001 -0.000000 -0.005267 0.000016 0.570514 -0.000149 48 H 0.000000 0.000000 0.000016 -0.005304 -0.000149 0.572194 Mulliken charges: 1 1 S 0.260571 2 F -0.304446 3 F -0.306056 4 O -0.588490 5 N -0.259681 6 N -0.470183 7 N -0.323936 8 N -0.501784 9 N -0.530631 10 C 0.247391 11 C -0.098543 12 C -0.071661 13 C 0.033661 14 C -0.312911 15 C 0.065920 16 C 0.316543 17 C -0.131671 18 C 0.254892 19 C -0.189872 20 C -0.140778 21 C 0.286008 22 C -0.339117 23 C 0.354065 24 C 0.098751 25 C 0.230927 26 C -0.135699 27 C -0.125759 28 C -0.093006 29 C -0.086808 30 C 0.093674 31 C 0.249578 32 H 0.127799 33 H 0.166087 34 H 0.155451 35 H 0.132976 36 H 0.117468 37 H 0.116998 38 H 0.333480 39 H 0.122714 40 H 0.138148 41 H 0.125378 42 H 0.167314 43 H 0.167326 44 H 0.142843 45 H 0.119368 46 H 0.124201 47 H 0.131338 48 H 0.130165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260571 2 F -0.304446 3 F -0.306056 4 O -0.255009 5 N -0.259681 6 N -0.470183 7 N -0.323936 8 N -0.501784 9 N -0.530631 10 C 0.247391 11 C 0.029256 12 C 0.249877 13 C 0.033661 14 C 0.054531 15 C 0.065920 16 C 0.316543 17 C -0.008957 18 C 0.254892 19 C -0.051725 20 C -0.015400 21 C 0.453322 22 C -0.171792 23 C 0.354065 24 C 0.098751 25 C 0.373770 26 C -0.016331 27 C -0.001559 28 C 0.038332 29 C 0.043357 30 C 0.093674 31 C 0.249578 Electronic spatial extent (au): = 17681.8196 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3056 Y= -3.3149 Z= 5.3905 Tot= 8.2580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -254.4897 YY= -190.5156 ZZ= -166.8471 XY= -5.1751 XZ= 25.6930 YZ= -5.9171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5389 YY= 13.4352 ZZ= 37.1037 XY= -5.1751 XZ= 25.6930 YZ= -5.9171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -641.1215 YYY= 6.6283 ZZZ= -37.7839 XYY= 16.0211 XXY= -136.0303 XXZ= 225.7553 XZZ= -25.1758 YZZ= 15.4081 YYZ= -38.6126 XYZ= 25.3651 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26384.6716 YYYY= -3105.7523 ZZZZ= -1932.8644 XXXY= -735.9131 XXXZ= 1659.7686 YYYX= 377.6512 YYYZ= 0.4867 ZZZX= 25.0422 ZZZY= 124.3775 XXYY= -3949.4684 XXZZ= -3422.1764 YYZZ= -831.3347 XXYZ= 69.2224 YYXZ= 58.9736 ZZXY= -42.6422 N-N= 3.072892571308D+03 E-N=-1.034676243420D+04 KE= 1.781723841397D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_d mso_NMR\\0,1\S,0,0.750783,-1.708979,2.551446\F,0,-3.579776,-1.150667,1 .74896\F,0,-7.061997,-1.200838,-1.395488\O,0,-0.921325,0.299947,-1.306 168\N,0,-2.140905,2.080847,0.709593\N,0,1.561685,-1.011776,0.216298\N, 0,-1.826338,2.806828,-0.398121\N,0,-3.449856,3.839073,0.776524\N,0,8.7 15744,0.915738,-1.614308\C,0,-1.58941,-0.202416,-0.159294\C,0,-0.88832 5,-1.554098,0.23292\C,0,-1.452101,0.826147,0.997278\C,0,-3.075555,-0.4 70866,-0.480018\C,0,-0.812997,-2.523731,-0.960019\C,0,0.483398,-1.3701 89,0.842768\C,0,-3.992575,-0.928913,0.467171\C,0,-3.578252,-0.272121,- 1.770573\C,0,2.66837,-0.967692,1.045033\C,0,-5.32728,-1.181643,0.19630 4\C,0,-4.911283,-0.510793,-2.097137\C,0,-3.109969,2.715167,1.393614\C, 0,2.414031,-1.314641,2.348729\C,0,-5.758925,-0.961876,-1.10076\C,0,3.9 73146,-0.569154,0.487108\C,0,-2.640741,3.847101,-0.314296\C,0,5.14216, -0.583204,1.267699\C,0,4.068754,-0.162014,-0.853921\C,0,6.362631,-0.20 2813,0.733354\C,0,5.285255,0.220274,-1.400088\C,0,6.443459,0.203196,-0 .608764\C,0,7.698656,0.596533,-1.164371\H,0,-1.514452,-2.009726,1.0016 8\H,0,-0.394887,1.047228,1.145502\H,0,-1.864435,0.437529,1.925602\H,0, -0.179884,-2.119451,-1.748763\H,0,-1.807473,-2.711509,-1.368533\H,0,-0 .394024,-3.477318,-0.632234\H,0,-1.096581,1.256766,-1.366317\H,0,-2.89 8827,0.071383,-2.538307\H,0,-5.996385,-1.534508,0.969566\H,0,-5.282499 ,-0.35267,-3.101346\H,0,-3.524946,2.335151,2.314173\H,0,3.091719,-1.36 045,3.185983\H,0,-2.645515,4.628713,-1.058574\H,0,5.106271,-0.897337,2 .303058\H,0,3.176409,-0.147961,-1.464665\H,0,7.253921,-0.220014,1.3478 16\H,0,5.342729,0.532565,-2.435336\\Version=ES64L-G16RevA.03\HF=-1795. 4432664\RMSD=3.588e-09\Dipole=-2.0873842,-1.3041815,2.1207818\Quadrupo le=-37.5744188,9.9887628,27.585656,-3.8475281,19.1020864,-4.3992203\PG =C01 [X(C22H17F2N5O1S1)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 25 minutes 27.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 35.8 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:20:38 2023.