Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_NMR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3265.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= 3267. 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 -------------------------------------------------------------------- # PBE1PBE/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=-13/1,2,3,8; 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; ---------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_chloroform_NM R ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74712 -1.70926 2.57137 F -3.56434 -1.10139 1.74272 F -7.00065 -1.09242 -1.42776 O -0.86164 0.27335 -1.25978 N -2.12011 2.03394 0.71988 N 1.54656 -1.02623 0.23713 N -1.81657 2.73272 -0.39377 N -3.49904 3.73298 0.72238 N 8.63808 0.95566 -1.67141 C -1.5511 -0.21486 -0.13902 C -0.88672 -1.56796 0.26291 C -1.42156 0.80159 1.0183 C -3.02817 -0.45507 -0.47351 C -0.8028 -2.51904 -0.93207 C 0.4761 -1.38925 0.87451 C -3.96215 -0.88309 0.47003 C -3.50582 -0.25541 -1.77019 C 2.64686 -0.97223 1.06183 C -5.29811 -1.10423 0.18163 C -4.83813 -0.46444 -2.11104 C -3.12536 2.64081 1.36832 C 2.39901 -1.31055 2.36902 C -5.71373 -0.88574 -1.12308 C 3.94121 -0.56768 0.49545 C -2.67328 3.73975 -0.34853 C 5.12132 -0.59887 1.25264 C 4.00542 -0.13705 -0.83731 C 6.32946 -0.20786 0.70108 C 5.20891 0.2556 -1.40008 C 6.38027 0.22332 -0.63215 C 7.62504 0.62703 -1.20557 H -1.53194 -2.01226 1.02736 H -0.36247 1.02955 1.16418 H -1.83481 0.40488 1.94567 H -0.14371 -2.10544 -1.69672 H -1.79261 -2.67874 -1.36736 H -0.40588 -3.48645 -0.61372 H -1.05241 1.22894 -1.32205 H -2.79716 0.06605 -2.52514 H -5.98665 -1.43492 0.94996 H -5.19708 -0.3065 -3.12172 H -3.54025 2.26234 2.29226 H 3.08181 -1.34282 3.20599 H -2.69321 4.50219 -1.11513 H 5.10309 -0.93794 2.28317 H 3.09303 -0.11449 -1.42263 H 7.23708 -0.23659 1.29443 H 5.24865 0.58889 -2.43171 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747124 -1.709256 2.571365 2 9 0 -3.564336 -1.101392 1.742716 3 9 0 -7.000651 -1.092421 -1.427756 4 8 0 -0.861640 0.273346 -1.259778 5 7 0 -2.120108 2.033935 0.719880 6 7 0 1.546558 -1.026231 0.237132 7 7 0 -1.816567 2.732724 -0.393771 8 7 0 -3.499040 3.732975 0.722383 9 7 0 8.638082 0.955662 -1.671411 10 6 0 -1.551099 -0.214858 -0.139021 11 6 0 -0.886721 -1.567960 0.262909 12 6 0 -1.421561 0.801591 1.018304 13 6 0 -3.028170 -0.455070 -0.473509 14 6 0 -0.802797 -2.519040 -0.932069 15 6 0 0.476096 -1.389250 0.874509 16 6 0 -3.962145 -0.883091 0.470034 17 6 0 -3.505823 -0.255408 -1.770191 18 6 0 2.646861 -0.972226 1.061826 19 6 0 -5.298107 -1.104233 0.181631 20 6 0 -4.838129 -0.464444 -2.111035 21 6 0 -3.125359 2.640812 1.368315 22 6 0 2.399014 -1.310552 2.369017 23 6 0 -5.713728 -0.885736 -1.123079 24 6 0 3.941210 -0.567678 0.495449 25 6 0 -2.673276 3.739749 -0.348530 26 6 0 5.121316 -0.598873 1.252635 27 6 0 4.005422 -0.137053 -0.837311 28 6 0 6.329457 -0.207856 0.701077 29 6 0 5.208906 0.255603 -1.400076 30 6 0 6.380270 0.223318 -0.632148 31 6 0 7.625040 0.627030 -1.205569 32 1 0 -1.531937 -2.012257 1.027362 33 1 0 -0.362465 1.029549 1.164184 34 1 0 -1.834812 0.404879 1.945669 35 1 0 -0.143710 -2.105437 -1.696718 36 1 0 -1.792605 -2.678736 -1.367359 37 1 0 -0.405878 -3.486448 -0.613718 38 1 0 -1.052409 1.228942 -1.322045 39 1 0 -2.797163 0.066052 -2.525141 40 1 0 -5.986650 -1.434920 0.949955 41 1 0 -5.197077 -0.306500 -3.121718 42 1 0 -3.540245 2.262338 2.292256 43 1 0 3.081812 -1.342821 3.205993 44 1 0 -2.693214 4.502186 -1.115133 45 1 0 5.103087 -0.937937 2.283167 46 1 0 3.093028 -0.114488 -1.422628 47 1 0 7.237082 -0.236593 1.294434 48 1 0 5.248652 0.588892 -2.431710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432251 0.000000 3 F 8.740794 4.675493 0.000000 4 O 4.603964 4.267252 6.291343 0.000000 5 N 5.065619 3.600314 6.181112 2.932995 0.000000 6 N 2.560129 5.328571 8.708101 3.119144 4.800219 7 N 5.924165 4.724375 6.524997 2.776760 1.349319 8 N 7.146084 4.941300 6.337888 4.780573 2.188195 9 N 9.347200 12.836929 15.774155 9.533085 11.073373 10 C 3.855029 2.894823 5.668207 1.403493 2.473571 11 C 2.831675 3.094695 6.361181 2.389480 3.834542 12 C 3.663270 2.955943 6.379399 2.404623 1.447652 13 C 5.009699 2.369991 4.134901 2.417160 2.905839 14 C 3.915617 4.097597 6.379212 2.812166 5.019345 15 C 1.747907 4.142673 7.828811 3.018103 4.299114 16 C 5.222581 1.351158 3.588585 3.733996 3.458983 17 C 6.249027 3.613811 3.609941 2.744414 3.655373 18 C 2.535926 6.249741 9.964284 4.387582 5.646054 19 C 6.528530 2.333014 2.342845 4.863910 4.498610 20 C 7.393881 4.108485 2.353237 4.132970 4.652270 21 C 5.946978 3.786419 6.064069 4.199547 1.341379 22 C 1.711330 5.999795 10.139860 5.129206 5.858985 23 C 7.487971 3.588757 1.338551 4.990483 4.983481 24 C 3.976784 7.627172 11.121978 5.182230 6.599874 25 C 7.065167 5.348266 6.575771 4.016011 2.087414 26 C 4.701654 8.713969 12.424579 6.547423 7.723583 27 C 4.970654 8.055292 11.063227 4.902571 6.682825 28 C 6.075740 9.988521 13.527977 7.469162 8.741918 29 C 6.288125 9.417449 12.283779 6.072193 7.833972 30 C 6.762372 10.309705 13.468972 7.269228 8.795609 31 C 8.187136 11.699657 14.728093 8.494220 10.032679 32 H 2.769454 2.339242 6.064696 3.302164 4.100263 33 H 3.272980 3.889420 7.435484 2.587781 2.072560 34 H 3.395211 2.302454 6.348842 3.352500 2.058586 35 H 4.378022 4.953635 6.936583 2.522885 5.184640 36 H 4.785777 3.911472 5.444611 3.097266 5.164600 37 H 3.825255 4.606206 7.062935 3.842026 5.932259 38 H 5.199035 4.597064 6.386038 0.976439 2.440789 39 H 6.456629 4.490666 4.496179 2.321716 3.855013 40 H 6.931662 2.570470 2.607492 5.836679 5.199619 41 H 8.349398 5.192342 2.596162 4.753846 5.450069 42 H 5.850897 3.408409 6.088293 4.873188 2.131038 43 H 2.446997 6.809607 11.099117 6.172999 6.681557 44 H 8.000513 6.350295 7.067629 4.610713 3.128576 45 H 4.433103 8.685795 12.660778 7.042559 7.965578 46 H 4.898830 7.437330 10.140943 3.976976 6.031820 47 H 6.776344 10.845251 14.520875 8.507252 9.645850 48 H 7.111680 9.897053 12.404844 6.229660 8.143666 6 7 8 9 10 6 N 0.000000 7 N 5.083148 0.000000 8 N 6.952954 2.253224 0.000000 9 N 7.606586 10.681292 12.678858 0.000000 10 C 3.224174 2.970456 4.485741 10.370041 0.000000 11 C 2.492986 4.448789 5.927499 10.041521 1.560074 12 C 3.572239 2.424719 3.605066 10.414160 1.545752 13 C 4.664694 3.411212 4.380822 11.812137 1.533402 14 C 3.019102 5.375734 7.006756 10.087139 2.549144 15 C 1.297660 4.884210 6.485525 8.865570 2.552638 16 C 5.515482 4.292293 4.646096 12.912495 2.575000 17 C 5.490908 3.698250 4.703208 12.204543 2.546234 18 C 1.376119 5.980603 7.747660 6.861637 4.431536 19 C 6.845334 5.212912 5.189185 14.208951 3.864437 20 C 6.825959 4.722363 5.238296 13.557958 3.841315 21 C 6.045956 2.196891 1.322757 12.266141 3.592382 22 C 2.313537 6.461594 7.933197 7.770891 4.805642 23 C 7.387941 5.367775 5.444544 14.479843 4.329657 24 C 2.451807 6.695921 8.596769 5.392259 5.540081 25 C 6.392540 1.322912 1.352326 11.723821 4.116077 26 C 3.740692 7.870477 9.662123 4.830556 6.826807 27 C 2.826849 6.505990 8.586426 4.832317 5.600767 28 C 4.874536 8.729456 10.589143 3.508878 7.925211 29 C 4.211454 7.517051 9.613806 3.510406 6.892696 30 C 5.067721 8.575668 10.571339 2.591160 7.958755 31 C 6.462399 9.707570 11.709357 1.162438 9.276197 32 H 3.327738 4.961399 6.080312 10.932575 2.142769 33 H 2.954662 2.728084 4.164349 9.436944 2.158644 34 H 4.049795 3.300329 3.916926 11.093608 2.193285 35 H 2.785941 5.282416 7.155232 9.300045 2.825146 36 H 4.056498 5.498395 6.956219 11.049911 2.763663 37 H 3.254016 6.380950 7.966987 10.131351 3.498595 38 H 3.777760 1.925355 4.054118 9.700637 1.932044 39 H 5.262238 3.551823 4.948269 11.501526 2.706502 40 H 7.577887 6.046854 5.739959 15.048895 4.727423 41 H 7.568124 5.301549 5.829048 13.968109 4.711479 42 H 6.396388 3.225999 2.151505 12.873605 4.000539 43 H 3.357286 7.318640 8.674078 7.742366 5.824541 44 H 7.097019 2.102348 2.148838 11.886360 4.950528 45 H 4.104017 8.277763 9.912117 5.632104 7.118148 46 H 2.444923 5.767953 7.928392 5.652852 4.819298 47 H 5.841531 9.676541 11.460760 3.490059 8.904347 48 H 4.841161 7.659408 9.816093 3.492966 7.220738 11 12 13 14 15 11 C 0.000000 12 C 2.543904 0.000000 13 C 2.523220 2.527033 0.000000 14 C 1.529565 3.900438 3.069615 0.000000 15 C 1.504414 2.901993 3.869073 2.485099 0.000000 16 C 3.157559 3.097309 1.394914 3.824095 4.485285 17 C 3.565948 3.638282 1.396210 3.623924 4.912811 18 C 3.671426 4.438511 5.901752 4.274154 2.218382 19 C 4.436437 4.399977 2.450150 4.842501 5.822606 20 C 4.739935 4.802972 2.440805 4.679234 6.165203 21 C 4.893586 2.531436 3.603644 6.108202 5.427313 22 C 3.911266 4.569723 6.185962 4.754914 2.436670 23 C 5.068174 5.084810 2.796361 5.178939 6.523634 24 C 4.935945 5.559459 7.037316 5.324587 3.581296 25 C 5.633597 3.473874 4.211660 6.558327 6.141742 26 C 6.165646 6.695181 8.331529 6.599628 4.727129 27 C 5.214503 5.811756 7.050170 5.366732 4.117580 28 C 7.356297 7.822908 9.434296 7.673186 5.973910 29 C 6.576288 7.078825 8.319435 6.637639 5.502615 30 C 7.537835 7.995434 9.434199 7.694604 6.303147 31 C 8.912042 9.317568 10.733021 9.000055 7.713593 32 H 1.094574 2.816027 2.629859 2.151242 2.108008 33 H 2.798963 1.093129 3.462963 4.144955 2.576370 34 H 2.760915 1.090029 2.831261 4.230335 3.115538 35 H 2.163581 4.177925 3.541195 1.090941 2.740126 36 H 2.170766 4.235769 2.696346 1.093023 3.440313 37 H 2.163396 4.699190 4.010652 1.093055 2.718628 38 H 3.219036 2.407516 2.731216 3.776474 3.743809 39 H 3.754065 3.871602 2.129349 3.632915 4.938598 40 H 5.147719 5.083964 3.426217 5.620468 6.463348 41 H 5.623713 5.711582 3.426258 5.385127 7.023323 42 H 5.082383 2.871508 3.911008 6.383688 5.610267 43 H 4.945876 5.446545 7.187400 5.796312 3.496817 44 H 6.481442 4.456799 5.009817 7.273569 6.979414 45 H 6.352651 6.869998 8.599405 6.907756 4.857679 46 H 4.559827 5.213335 6.203700 4.604343 3.708125 47 H 8.296551 8.725031 10.418673 8.649077 6.871382 48 H 7.039587 7.512628 8.569142 6.966218 6.133630 16 17 18 19 20 16 C 0.000000 17 C 2.370828 0.000000 18 C 6.636047 6.810996 0.000000 19 C 1.384512 2.782516 7.994666 0.000000 20 C 2.757631 1.391010 8.145549 2.424299 0.000000 21 C 3.731623 4.287547 6.816634 4.489367 4.968106 22 C 6.652308 7.287899 1.372822 8.004555 8.553537 23 C 2.367712 2.385563 8.641802 1.386633 1.385719 24 C 7.909687 7.790310 1.469619 9.260203 9.158669 25 C 4.868458 4.321520 7.245390 5.534887 5.046608 26 C 9.121541 9.147840 2.509727 10.486506 10.512987 27 C 8.108505 7.569879 2.479904 9.409003 8.940803 28 C 10.316317 10.141112 3.778348 11.673627 11.519062 29 C 9.428792 8.737541 3.759335 10.712062 10.097863 30 C 10.459660 9.962889 4.270505 11.781728 11.336340 31 C 11.804701 11.180054 5.699207 13.112182 12.543595 32 H 2.737068 3.848252 4.306414 3.965325 4.814163 33 H 4.134940 4.488025 3.615747 5.466168 5.743748 34 H 2.891697 4.127453 4.771057 4.169372 5.121766 35 H 4.557345 3.838204 4.084240 5.576595 4.990199 36 H 3.362627 2.994980 5.340597 4.143305 3.838145 37 H 4.538614 4.624577 4.295111 5.499221 5.569499 38 H 4.017312 2.902304 4.920628 5.072544 4.221580 39 H 3.350989 1.084198 6.601648 3.866640 2.149058 40 H 2.152547 3.865869 8.646624 1.083405 3.410364 41 H 3.841640 2.165543 8.914740 3.399809 1.084099 42 H 3.659538 4.779509 7.089192 4.344953 5.339365 43 H 7.570611 8.327173 2.219003 8.912168 9.579551 44 H 5.755358 4.870743 7.951399 6.316565 5.500899 45 H 9.244939 9.539858 2.743337 10.612678 10.879383 46 H 7.344957 6.609500 2.665950 8.600255 7.968665 47 H 11.248123 11.171494 4.654610 12.614361 12.548301 48 H 9.768604 8.819937 4.627224 10.996834 10.146699 21 22 23 24 25 21 C 0.000000 22 C 6.865375 0.000000 23 C 5.034207 8.842612 0.000000 24 C 7.809782 2.537812 9.794826 0.000000 25 C 2.087965 7.656287 5.589221 7.938366 0.000000 26 C 8.860959 3.027164 11.096147 1.402481 9.063279 27 C 7.964255 3.773352 9.752131 1.402074 7.737797 28 C 9.897154 4.409801 12.199400 2.423939 9.886074 29 C 9.100175 4.955239 10.985596 2.424430 8.681809 30 C 10.010150 5.216335 12.154662 2.801100 9.716605 31 C 11.236159 6.621423 13.424530 4.229822 10.792537 32 H 4.930141 4.212458 4.835372 5.685515 6.023397 33 H 3.204906 3.814900 6.126655 4.638961 3.869539 34 H 2.645420 4.587724 5.111643 6.034189 4.133731 35 H 6.388391 4.860812 5.730779 4.884350 6.510185 36 H 6.128437 5.779455 4.318533 6.387742 6.558242 37 H 6.990518 4.636664 5.932657 5.352256 7.578215 38 H 3.678116 5.655554 5.122435 5.609577 3.143102 39 H 4.679327 7.269668 3.373134 7.411562 4.271889 40 H 4.997360 8.505796 2.161842 9.976026 6.280264 41 H 5.756654 9.426393 2.144062 9.831602 5.516545 42 H 1.081222 6.931539 5.128246 8.198151 3.147718 43 H 7.601011 1.080640 9.813833 2.947280 8.460980 44 H 3.133525 8.476910 6.176833 8.503710 1.081382 45 H 9.019519 2.730975 11.340579 2.164021 9.448725 46 H 7.351828 4.035938 8.845536 2.145650 7.018482 47 H 10.754771 5.070998 13.190498 3.407457 10.803973 48 H 9.422029 5.897059 11.138259 3.408125 8.776359 26 27 28 29 30 26 C 0.000000 27 C 2.413788 0.000000 28 C 1.384455 2.787972 0.000000 29 C 2.788311 1.385372 2.425958 0.000000 30 C 2.411093 2.410780 1.402135 1.401017 0.000000 31 C 3.716751 3.717670 2.451707 2.452243 1.428722 32 H 6.805452 6.136427 8.072412 7.514959 8.387776 33 H 5.721139 4.944227 6.821104 6.181796 7.024336 34 H 7.062261 6.492072 8.281289 7.799375 8.611950 35 H 6.220042 4.672089 7.159059 5.857730 7.008475 36 H 7.680658 6.352812 8.737938 7.591612 8.703927 37 H 6.509319 5.543285 7.605432 6.793166 7.733984 38 H 6.934318 5.261422 7.787770 6.336998 7.532062 39 H 8.798638 7.011789 9.683940 8.086955 9.371949 40 H 11.143496 10.233293 12.379585 11.563779 12.577500 41 H 11.211141 9.483312 12.144319 10.562409 11.853845 42 H 9.180957 8.514009 10.297802 9.706078 10.541649 43 H 2.920384 4.319171 4.255578 5.319338 5.297541 44 H 9.627773 8.153002 10.338845 8.975420 10.043411 45 H 1.085031 3.403479 2.130730 3.873243 3.388034 46 H 3.391993 1.084236 3.872120 2.148119 3.397783 47 H 2.146965 3.872709 1.084750 3.408246 2.158092 48 H 3.873164 2.148191 3.408416 1.084864 2.156995 31 32 33 34 35 31 C 0.000000 32 H 9.787852 0.000000 33 H 8.341342 3.261743 0.000000 34 H 9.973387 2.603376 1.780095 0.000000 35 H 8.249914 3.058835 4.249794 4.735873 0.000000 36 H 9.982299 2.499366 4.712259 4.526214 1.776515 37 H 9.042490 2.476770 4.853560 4.871831 1.774489 38 H 8.699080 4.031753 2.587878 3.459652 3.476233 39 H 10.520375 4.305861 4.524069 4.585746 3.527387 40 H 13.934706 4.492636 6.144181 4.649093 6.449374 41 H 12.998069 5.792903 6.597534 6.122850 5.550074 42 H 11.814085 4.889317 3.590348 2.545344 6.820984 43 H 6.631977 5.145994 4.654049 5.368060 5.917952 44 H 11.022313 6.955344 4.763075 5.185874 7.106257 45 H 4.580464 6.837745 5.915690 7.074709 6.688155 46 H 4.597401 5.567251 4.465518 5.991559 3.809918 47 H 2.673270 8.950978 7.705400 9.117832 8.180199 48 H 2.674340 8.044100 6.679017 8.328912 6.072659 36 37 38 39 40 36 H 0.000000 37 H 1.772959 0.000000 38 H 3.977423 4.811926 0.000000 39 H 3.143797 4.689567 2.417420 0.000000 40 H 4.950458 6.148077 6.050197 4.949953 0.000000 41 H 4.505076 6.273573 4.772282 2.500857 4.298288 42 H 6.392280 7.163622 4.507816 5.346322 4.632104 43 H 6.816169 5.599045 6.648976 8.330256 9.345330 44 H 7.241571 8.324758 3.667312 4.655987 7.096516 45 H 7.994203 6.725738 7.455404 9.302783 11.180640 46 H 5.517955 4.926134 4.358850 5.995205 9.476985 47 H 9.725454 8.521587 8.815294 10.740895 13.282385 48 H 7.835147 7.203277 6.429960 8.063326 11.906447 41 42 43 44 45 41 H 0.000000 42 H 6.217325 0.000000 43 H 10.471575 7.594980 0.000000 44 H 5.780932 4.164695 9.283704 0.000000 45 H 11.649243 9.216780 2.258560 10.095825 0.000000 46 H 8.464610 7.965549 4.788847 7.408700 4.295500 47 H 13.195287 11.108154 4.705748 11.263783 2.454264 48 H 10.506717 10.117361 6.341168 8.951004 4.958070 46 47 48 46 H 0.000000 47 H 4.956866 0.000000 48 H 2.481875 4.303421 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): 0.2758246 0.0626000 0.0597058 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 3095.7316972979 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= 3.77D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2336 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3029 264. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00854 SCF Done: E(RPBE1PBE) = -1793.74681260 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0070 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 0.13534916D+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= 1.61D+02 2.92D+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= 7.14D-01 2.92D-01. 3 vectors produced by pass 2 Test12= 1.66D-12 3.33D-08 XBig12= 2.31D-03 9.55D-03. 3 vectors produced by pass 3 Test12= 1.66D-12 3.33D-08 XBig12= 6.42D-06 7.88D-04. 3 vectors produced by pass 4 Test12= 1.66D-12 3.33D-08 XBig12= 3.71D-08 6.50D-05. 3 vectors produced by pass 5 Test12= 1.66D-12 3.33D-08 XBig12= 1.51D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 1.66D-12 3.33D-08 XBig12= 7.13D-13 2.32D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 = 264.7121 Anisotropy = 162.6791 XX= 185.3929 YX= -55.0089 ZX= 94.3078 XY= -56.3460 YY= 325.8885 ZY= 25.2436 XZ= 165.8746 YZ= 47.1880 ZZ= 282.8550 Eigenvalues: 77.4616 343.5098 373.1649 2 F Isotropic = 301.8345 Anisotropy = 137.0988 XX= 237.6815 YX= -31.0206 ZX= -0.8123 XY= -30.2347 YY= 380.0882 ZY= 29.3051 XZ= 10.6723 YZ= 27.3911 ZZ= 287.7339 Eigenvalues: 229.3085 282.9613 393.2337 3 F Isotropic = 299.3672 Anisotropy = 122.9510 XX= 298.8771 YX= -20.2459 ZX= 11.6852 XY= -20.8787 YY= 368.0800 ZY= 37.1919 XZ= 12.3105 YZ= 38.2584 ZZ= 231.1445 Eigenvalues: 217.8993 298.8677 381.3345 4 O Isotropic = 284.3750 Anisotropy = 29.2841 XX= 286.0186 YX= 12.5925 ZX= -11.7038 XY= -0.4704 YY= 300.7743 ZY= 2.4111 XZ= 5.7966 YZ= 12.1812 ZZ= 266.3321 Eigenvalues: 264.0574 285.1699 303.8978 5 N Isotropic = 49.1763 Anisotropy = 142.6790 XX= 79.1715 YX= 62.9649 ZX= 15.2446 XY= 70.6288 YY= 0.1047 ZY= 58.6956 XZ= 13.1144 YZ= 60.8262 ZZ= 68.2526 Eigenvalues: -55.6921 58.9253 144.2956 6 N Isotropic = -47.7843 Anisotropy = 412.3451 XX= -282.3997 YX= -96.0216 ZX= -71.2375 XY= -85.0477 YY= 199.7173 ZY= 43.4238 XZ= -31.8208 YZ= 51.3189 ZZ= -60.6705 Eigenvalues: -306.2838 -64.1814 227.1124 7 N Isotropic = -10.8735 Anisotropy = 288.5727 XX= 62.9098 YX= 55.4852 ZX= 101.2571 XY= 78.8722 YY= -37.1878 ZY= 125.6112 XZ= 79.4855 YZ= 123.5087 ZZ= -58.3425 Eigenvalues: -175.1227 -39.0062 181.5083 8 N Isotropic = 13.6062 Anisotropy = 344.3543 XX= 70.9914 YX= 106.2904 ZX= 112.8116 XY= 86.0214 YY= 10.8164 ZY= 130.4654 XZ= 122.7681 YZ= 119.4094 ZZ= -40.9893 Eigenvalues: -149.5923 -52.7649 243.1757 9 N Isotropic = -3.2475 Anisotropy = 370.4510 XX= 157.2064 YX= 92.1077 ZX= -123.3346 XY= 92.0117 YY= -108.7585 ZY= -47.5263 XZ= -123.3930 YZ= -48.0856 ZZ= -58.1904 Eigenvalues: -140.2492 -113.2131 243.7198 10 C Isotropic = 117.9803 Anisotropy = 23.6787 XX= 119.1497 YX= 3.7376 ZX= -8.5159 XY= 3.0500 YY= 114.2866 ZY= -11.9822 XZ= -10.8680 YZ= -6.1227 ZZ= 120.5045 Eigenvalues: 106.7412 113.4335 133.7660 11 C Isotropic = 150.0879 Anisotropy = 20.8364 XX= 155.0882 YX= -4.4986 ZX= 14.2355 XY= -6.7663 YY= 155.2235 ZY= -2.3006 XZ= 4.9011 YZ= -2.4532 ZZ= 139.9520 Eigenvalues: 135.3151 150.9697 163.9788 12 C Isotropic = 141.2994 Anisotropy = 26.5804 XX= 137.6364 YX= -8.3191 ZX= 0.9877 XY= -11.7021 YY= 153.9027 ZY= 6.4849 XZ= 9.7375 YZ= 5.1380 ZZ= 132.3589 Eigenvalues: 125.1363 139.7422 159.0196 13 C Isotropic = 74.2897 Anisotropy = 140.7674 XX= 22.9579 YX= -30.3879 ZX= -4.3679 XY= -25.9638 YY= 157.0188 ZY= 24.1955 XZ= -22.0043 YZ= 23.6220 ZZ= 42.8925 Eigenvalues: 14.4584 40.2761 168.1347 14 C Isotropic = 179.1080 Anisotropy = 21.7581 XX= 178.3018 YX= -0.8672 ZX= 3.7461 XY= 2.5115 YY= 176.1579 ZY= 12.2135 XZ= 4.3638 YZ= 13.3093 ZZ= 182.8644 Eigenvalues: 166.0330 177.6777 193.6134 15 C Isotropic = 26.6325 Anisotropy = 113.8159 XX= -10.9651 YX= -14.7063 ZX= -38.3221 XY= -27.4954 YY= 92.4383 ZY= 19.0514 XZ= -1.8814 YZ= 23.1919 ZZ= -1.5757 Eigenvalues: -27.0309 4.4187 102.5098 16 C Isotropic = 41.4051 Anisotropy = 85.0969 XX= 53.0927 YX= -3.2247 ZX= -23.6912 XY= -4.7164 YY= 91.6431 ZY= 23.2897 XZ= -21.5110 YZ= 24.0788 ZZ= -20.5203 Eigenvalues: -30.7931 56.8721 98.1364 17 C Isotropic = 67.4055 Anisotropy = 180.6115 XX= 22.2831 YX= -39.9925 ZX= 23.5608 XY= -42.2982 YY= 167.9261 ZY= 46.8893 XZ= 28.6566 YZ= 47.5385 ZZ= 12.0074 Eigenvalues: -29.3351 43.7385 187.8132 18 C Isotropic = 47.9864 Anisotropy = 83.8858 XX= -0.5566 YX= -21.8862 ZX= -6.9720 XY= -17.2735 YY= 98.5996 ZY= 6.7078 XZ= -34.1177 YZ= 4.4094 ZZ= 45.9163 Eigenvalues: -10.8292 50.8782 103.9103 19 C Isotropic = 94.9875 Anisotropy = 113.2260 XX= 65.8233 YX= -25.4366 ZX= 14.7318 XY= -25.6537 YY= 157.9961 ZY= 29.5875 XZ= 13.3945 YZ= 29.0614 ZZ= 61.1429 Eigenvalues: 36.7534 77.7375 170.4714 20 C Isotropic = 88.4593 Anisotropy = 137.2629 XX= 67.8535 YX= -16.0484 ZX= -31.9013 XY= -19.8649 YY= 169.1154 ZY= 28.5088 XZ= -18.9784 YZ= 31.5435 ZZ= 28.4090 Eigenvalues: 13.3988 72.0112 179.9679 21 C Isotropic = 57.2625 Anisotropy = 102.9544 XX= 68.8506 YX= 18.8596 ZX= 50.1758 XY= 17.4636 YY= 73.0584 ZY= 36.1306 XZ= 54.3304 YZ= 25.8104 ZZ= 29.8785 Eigenvalues: -9.5063 55.3950 125.8987 22 C Isotropic = 79.1567 Anisotropy = 112.7802 XX= 41.8561 YX= -18.1149 ZX= -29.1177 XY= -13.3530 YY= 148.0348 ZY= 15.9203 XZ= -43.2014 YZ= 13.5030 ZZ= 47.5792 Eigenvalues: 8.4265 74.7001 154.3435 23 C Isotropic = 37.0723 Anisotropy = 96.2248 XX= -28.1623 YX= -21.9342 ZX= -22.9499 XY= -23.4192 YY= 94.3513 ZY= 7.9738 XZ= -20.3676 YZ= 9.1128 ZZ= 45.0278 Eigenvalues: -37.0714 47.0661 101.2221 24 C Isotropic = 61.9243 Anisotropy = 173.0192 XX= -6.8890 YX= -36.8037 ZX= 12.0479 XY= -36.8635 YY= 155.1901 ZY= 49.6111 XZ= 15.1680 YZ= 46.2114 ZZ= 37.4717 Eigenvalues: -25.3239 33.8263 177.2704 25 C Isotropic = 49.8667 Anisotropy = 109.6760 XX= 79.5024 YX= 22.8148 ZX= 30.8052 XY= 22.1030 YY= 42.0942 ZY= 58.4642 XZ= 28.1102 YZ= 55.3044 ZZ= 28.0034 Eigenvalues: -22.8405 49.4565 122.9840 26 C Isotropic = 75.0223 Anisotropy = 162.7056 XX= 59.8545 YX= -18.8109 ZX= -10.4752 XY= -14.2987 YY= 162.1429 ZY= 57.7167 XZ= -7.4067 YZ= 57.1868 ZZ= 3.0695 Eigenvalues: -15.6679 57.2421 183.4927 27 C Isotropic = 71.8468 Anisotropy = 169.0700 XX= 12.2710 YX= -19.0029 ZX= -37.4494 XY= -18.1468 YY= 167.6816 ZY= 42.9862 XZ= -37.2891 YZ= 40.5101 ZZ= 35.5879 Eigenvalues: -15.8199 46.8002 184.5602 28 C Isotropic = 66.2418 Anisotropy = 173.5956 XX= -2.7330 YX= -17.2433 ZX= -48.9565 XY= -21.0372 YY= 165.9853 ZY= 38.4217 XZ= -35.9505 YZ= 40.2979 ZZ= 35.4732 Eigenvalues: -30.3428 47.0961 181.9722 29 C Isotropic = 65.4719 Anisotropy = 174.5520 XX= 50.2118 YX= -24.6444 ZX= 2.6934 XY= -19.8122 YY= 158.5491 ZY= 62.2269 XZ= -10.9702 YZ= 59.5216 ZZ= -12.3453 Eigenvalues: -31.9122 46.4880 181.8399 30 C Isotropic = 88.0674 Anisotropy = 131.0085 XX= 24.8848 YX= -35.4932 ZX= 26.6427 XY= -36.1609 YY= 158.1576 ZY= 34.0644 XZ= 26.0018 YZ= 34.3876 ZZ= 81.1597 Eigenvalues: 0.7748 88.0209 175.4064 31 C Isotropic = 81.1271 Anisotropy = 311.3757 XX= 215.2739 YX= 77.1564 ZX= -105.4993 XY= 77.2268 YY= -4.0271 ZY= -38.4069 XZ= -105.3225 YZ= -38.4897 ZZ= 32.1344 Eigenvalues: -29.9761 -15.3536 288.7109 32 H Isotropic = 27.9090 Anisotropy = 5.8740 XX= 30.0561 YX= 0.5858 ZX= -1.6766 XY= -0.9463 YY= 24.5907 ZY= -4.5352 XZ= -1.3807 YZ= -2.1866 ZZ= 29.0803 Eigenvalues: 22.6860 29.2161 31.8250 33 H Isotropic = 28.0062 Anisotropy = 9.8502 XX= 31.4408 YX= -3.0208 ZX= 2.4243 XY= -4.2608 YY= 28.7535 ZY= -0.3718 XZ= 3.4516 YZ= 0.0776 ZZ= 23.8243 Eigenvalues: 22.6043 26.8413 34.5730 34 H Isotropic = 26.7097 Anisotropy = 4.2923 XX= 25.9302 YX= -1.4146 ZX= -2.2115 XY= -1.9142 YY= 25.6989 ZY= -0.6746 XZ= -1.7364 YZ= -1.0136 ZZ= 28.5000 Eigenvalues: 23.3671 27.1908 29.5712 35 H Isotropic = 29.4115 Anisotropy = 8.3478 XX= 29.2239 YX= 0.5692 ZX= -4.2798 XY= -0.0375 YY= 27.1571 ZY= 1.6654 XZ= -4.1306 YZ= -0.0355 ZZ= 31.8534 Eigenvalues: 25.7744 27.4833 34.9767 36 H Isotropic = 30.7869 Anisotropy = 7.4683 XX= 33.6294 YX= 0.6797 ZX= 3.4801 XY= -1.5126 YY= 30.6024 ZY= 4.0767 XZ= 3.5736 YZ= 3.3719 ZZ= 28.1289 Eigenvalues: 24.3630 32.2319 35.7657 37 H Isotropic = 30.6094 Anisotropy = 10.0507 XX= 27.4810 YX= -3.1322 ZX= 0.8888 XY= -2.0724 YY= 36.5431 ZY= 1.0909 XZ= 0.7921 YZ= 1.0665 ZZ= 27.8040 Eigenvalues: 26.0746 28.4437 37.3098 38 H Isotropic = 25.8108 Anisotropy = 23.0711 XX= 16.1898 YX= -3.2761 ZX= -2.7190 XY= -4.6079 YY= 40.0420 ZY= -5.0929 XZ= -4.6476 YZ= -2.4777 ZZ= 21.2007 Eigenvalues: 13.2030 23.0379 41.1916 39 H Isotropic = 23.6524 Anisotropy = 10.4918 XX= 26.2268 YX= 1.3460 ZX= 5.5572 XY= 0.0316 YY= 19.4737 ZY= -0.1507 XZ= 4.1654 YZ= 0.0267 ZZ= 25.2566 Eigenvalues: 19.2895 21.0207 30.6469 40 H Isotropic = 24.7458 Anisotropy = 5.5500 XX= 27.8063 YX= 1.7489 ZX= 1.0313 XY= 1.4237 YY= 21.1303 ZY= -1.0869 XZ= 1.2489 YZ= -0.6900 ZZ= 25.3010 Eigenvalues: 20.5060 25.2857 28.4458 41 H Isotropic = 24.6389 Anisotropy = 4.2896 XX= 27.0559 YX= 1.8353 ZX= 0.3153 XY= 1.4773 YY= 21.0962 ZY= -0.9392 XZ= 0.4552 YZ= -0.8699 ZZ= 25.7647 Eigenvalues: 20.4875 25.9306 27.4986 42 H Isotropic = 23.7393 Anisotropy = 7.1074 XX= 23.0920 YX= -3.0453 ZX= -2.0368 XY= -2.1238 YY= 24.6450 ZY= 2.1684 XZ= -2.7305 YZ= 1.9369 ZZ= 23.4810 Eigenvalues: 20.7461 21.9943 28.4776 43 H Isotropic = 23.7431 Anisotropy = 6.6207 XX= 27.9827 YX= 1.5286 ZX= -0.3893 XY= 1.0189 YY= 18.8426 ZY= -1.1587 XZ= 0.7675 YZ= -1.5153 ZZ= 24.4040 Eigenvalues: 18.3664 24.7060 28.1569 44 H Isotropic = 23.7881 Anisotropy = 5.1443 XX= 22.6850 YX= -2.2862 ZX= -1.1451 XY= -1.9244 YY= 26.0420 ZY= -1.5171 XZ= -1.0444 YZ= -1.3479 ZZ= 22.6374 Eigenvalues: 20.4387 23.7080 27.2177 45 H Isotropic = 23.4281 Anisotropy = 9.1233 XX= 29.2637 YX= 1.8278 ZX= 0.0469 XY= 1.3387 YY= 18.2403 ZY= -1.7649 XZ= -0.3707 YZ= -1.5617 ZZ= 22.7802 Eigenvalues: 17.5150 23.2590 29.5102 46 H Isotropic = 22.6629 Anisotropy = 9.9004 XX= 26.9501 YX= 2.1989 ZX= -2.1157 XY= 2.6365 YY= 17.1632 ZY= -3.2572 XZ= -2.4828 YZ= -2.8355 ZZ= 23.8755 Eigenvalues: 15.7868 22.9388 29.2632 47 H Isotropic = 23.6279 Anisotropy = 5.9666 XX= 24.6142 YX= 1.3322 ZX= -1.6895 XY= 1.2141 YY= 20.4283 ZY= -2.2573 XZ= -0.9861 YZ= -2.1675 ZZ= 25.8411 Eigenvalues: 19.5194 23.7586 27.6056 48 H Isotropic = 23.5401 Anisotropy = 7.0025 XX= 27.9904 YX= 1.0223 ZX= 1.0183 XY= 1.2921 YY= 19.7740 ZY= -0.8530 XZ= 0.3555 YZ= -1.0229 ZZ= 22.8561 Eigenvalues: 19.3155 23.0964 28.2085 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 -- -89.08674 -24.81736 -24.80608 -19.22991 -14.50744 Alpha occ. eigenvalues -- -14.44271 -14.41222 -14.40591 -14.40416 -10.34117 Alpha occ. eigenvalues -- -10.33703 -10.32630 -10.31713 -10.31355 -10.29528 Alpha occ. eigenvalues -- -10.29481 -10.29017 -10.28834 -10.28555 -10.28168 Alpha occ. eigenvalues -- -10.27476 -10.26938 -10.26708 -10.26579 -10.26302 Alpha occ. eigenvalues -- -10.26001 -10.25933 -10.25797 -10.25487 -10.25237 Alpha occ. eigenvalues -- -10.22820 -8.05535 -5.99227 -5.98868 -5.98609 Alpha occ. eigenvalues -- -1.27430 -1.26681 -1.13238 -1.06979 -1.01055 Alpha occ. eigenvalues -- -0.94830 -0.93989 -0.90868 -0.90730 -0.88517 Alpha occ. eigenvalues -- -0.85464 -0.83756 -0.82608 -0.79910 -0.79197 Alpha occ. 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3.06442 Alpha virt. eigenvalues -- 3.06923 3.08286 3.10149 3.11839 3.14207 Alpha virt. eigenvalues -- 3.15242 3.19579 3.20224 3.20935 3.21250 Alpha virt. eigenvalues -- 3.25443 3.27160 3.28275 3.32170 3.33292 Alpha virt. eigenvalues -- 3.37283 3.37947 3.40540 3.41920 3.47173 Alpha virt. eigenvalues -- 3.48388 3.49222 3.49629 3.51564 3.53707 Alpha virt. eigenvalues -- 3.55924 3.57871 3.58765 3.79910 3.81347 Alpha virt. eigenvalues -- 3.85650 3.98563 4.04686 4.08010 4.09462 Alpha virt. eigenvalues -- 4.10496 4.12030 4.16111 4.16719 4.17586 Alpha virt. eigenvalues -- 4.19517 4.20977 4.24529 4.30597 4.34083 Alpha virt. eigenvalues -- 4.38147 4.39044 4.43407 4.44678 4.45157 Alpha virt. eigenvalues -- 4.46001 4.50337 4.54792 4.61363 4.66050 Alpha virt. eigenvalues -- 4.66200 4.77969 4.88813 4.93128 5.33756 Alpha virt. eigenvalues -- 5.73312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.338820 -0.000067 -0.000000 0.000009 0.000018 -0.083300 2 F -0.000067 9.102288 -0.000001 0.000014 -0.000464 -0.000001 3 F -0.000000 -0.000001 9.082681 0.000000 -0.000000 -0.000000 4 O 0.000009 0.000014 0.000000 8.227689 -0.005572 0.003552 5 N 0.000018 -0.000464 -0.000000 -0.005572 6.773467 0.000007 6 N -0.083300 -0.000001 -0.000000 0.003552 0.000007 6.892466 7 N -0.000001 -0.000003 -0.000000 -0.019042 0.258929 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075547 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001997 0.000991 0.000000 0.226364 -0.037240 -0.003321 11 C -0.065675 -0.006590 -0.000000 -0.065214 0.003841 -0.064145 12 C 0.002528 -0.003754 -0.000000 -0.044545 0.227301 -0.003443 13 C -0.000210 -0.059420 0.000020 -0.056208 -0.009757 0.000026 14 C 0.003293 0.000094 -0.000000 -0.003281 -0.000084 -0.006323 15 C 0.295212 -0.000009 0.000000 -0.003438 0.000322 0.441000 16 C -0.000063 0.272331 0.003391 0.003094 -0.000189 -0.000001 17 C 0.000004 0.002985 0.003270 -0.007680 0.001049 0.000002 18 C -0.090532 0.000000 -0.000000 0.000317 -0.000005 0.433031 19 C -0.000001 -0.037040 -0.037362 -0.000052 -0.000043 0.000000 20 C -0.000000 -0.000018 -0.041265 0.000952 -0.000002 0.000000 21 C -0.000001 0.000052 0.000000 -0.000234 0.381998 -0.000000 22 C 0.319864 0.000000 0.000000 -0.000010 -0.000000 -0.112312 23 C -0.000000 0.002567 0.287787 -0.000016 0.000015 0.000000 24 C 0.002933 0.000000 -0.000000 0.000015 -0.000000 -0.067415 25 C 0.000000 -0.000000 0.000000 0.000290 -0.110480 -0.000000 26 C 0.000262 0.000000 0.000000 0.000000 0.000000 0.004803 27 C 0.000154 -0.000000 0.000000 -0.000067 0.000000 -0.008397 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000798 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 -0.000930 0.014156 0.000000 0.003199 -0.000013 0.003763 33 H -0.001694 0.000148 0.000000 -0.000417 -0.037361 0.001908 34 H 0.001406 0.012547 0.000000 0.003488 -0.033884 0.000147 35 H 0.000232 -0.000002 -0.000000 0.007531 -0.000002 0.007182 36 H -0.000182 0.000009 0.000000 -0.000350 -0.000001 0.000255 37 H 0.001108 -0.000000 0.000000 0.000193 0.000001 -0.000320 38 H 0.000012 0.000002 0.000000 0.287398 -0.008803 0.000029 39 H 0.000000 -0.000020 -0.000022 0.020498 0.000054 -0.000000 40 H 0.000000 -0.000428 -0.001593 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000955 0.000004 -0.000001 0.000000 42 H -0.000000 0.000316 0.000000 0.000001 -0.041847 -0.000000 43 H -0.029207 0.000000 -0.000000 -0.000000 0.000000 0.003897 44 H 0.000000 -0.000000 0.000000 0.000006 0.004981 -0.000000 45 H -0.000032 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000123 -0.000000 -0.000000 0.000294 -0.000000 0.017034 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 -0.001997 -0.065675 0.002528 2 F -0.000003 0.000002 0.000000 0.000991 -0.006590 -0.003754 3 F 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0.000001 -0.000002 0.000000 0.005059 0.000037 -0.000195 20 C -0.000044 0.000005 0.000000 0.005667 -0.000060 -0.000092 21 C -0.107009 0.503801 0.000000 -0.001045 -0.000029 -0.036935 22 C 0.000000 -0.000000 -0.000000 0.000033 0.002647 -0.000204 23 C 0.000002 -0.000000 0.000000 -0.000101 -0.000000 0.000008 24 C -0.000000 0.000000 0.000012 -0.000002 -0.000053 0.000012 25 C 0.457386 0.456989 -0.000000 0.000444 0.000010 0.008858 26 C 0.000000 0.000000 -0.000089 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000087 -0.000002 -0.000022 -0.000000 28 C 0.000000 -0.000000 -0.000051 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000018 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100442 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.895754 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034672 0.383689 -0.004556 33 H 0.000337 -0.000191 -0.000000 -0.038511 -0.009570 0.380513 34 H 0.003908 0.000233 0.000000 -0.026656 -0.002235 0.370446 35 H 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-0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000034 -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 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465638 -0.000000 0.002395 -0.000009 -0.000001 0.000000 44 H -0.000000 0.497029 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002395 -0.000000 0.536658 -0.000131 -0.004237 0.000015 46 H -0.000009 -0.000000 -0.000131 0.514849 0.000014 -0.004139 47 H -0.000001 0.000000 -0.004237 0.000014 0.517017 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004139 -0.000131 0.517284 Mulliken charges: 1 1 S 0.307896 2 F -0.300685 3 F -0.295952 4 O -0.578768 5 N -0.290690 6 N -0.460811 7 N -0.325627 8 N -0.508079 9 N -0.522340 10 C 0.215022 11 C -0.152833 12 C -0.112930 13 C -0.016915 14 C -0.382895 15 C 0.031650 16 C 0.341257 17 C -0.150109 18 C 0.256739 19 C -0.242120 20 C -0.191843 21 C 0.278148 22 C -0.395523 23 C 0.363285 24 C 0.047372 25 C 0.210606 26 C -0.155605 27 C -0.145405 28 C -0.116945 29 C -0.110521 30 C 0.032951 31 C 0.274901 32 H 0.162235 33 H 0.198484 34 H 0.180778 35 H 0.166642 36 H 0.145200 37 H 0.145653 38 H 0.351369 39 H 0.163613 40 H 0.178164 41 H 0.165763 42 H 0.195006 43 H 0.199679 44 H 0.174639 45 H 0.155463 46 H 0.170645 47 H 0.171745 48 H 0.171691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307896 2 F -0.300685 3 F -0.295952 4 O -0.227399 5 N -0.290690 6 N -0.460811 7 N -0.325627 8 N -0.508079 9 N -0.522340 10 C 0.215022 11 C 0.009402 12 C 0.266332 13 C -0.016915 14 C 0.074600 15 C 0.031650 16 C 0.341257 17 C 0.013504 18 C 0.256739 19 C -0.063956 20 C -0.026080 21 C 0.473155 22 C -0.195844 23 C 0.363285 24 C 0.047372 25 C 0.385245 26 C -0.000142 27 C 0.025241 28 C 0.054799 29 C 0.061170 30 C 0.032951 31 C 0.274901 Electronic spatial extent (au): = 17379.4197 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1593 Y= -3.1146 Z= 5.0410 Tot= 7.8569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.1088 YY= -190.0786 ZZ= -165.8307 XY= -4.6373 XZ= 25.0231 YZ= -6.0345 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7694 YY= 11.2607 ZZ= 35.5087 XY= -4.6373 XZ= 25.0231 YZ= -6.0345 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -599.0256 YYY= 11.9234 ZZZ= -38.5187 XYY= 10.8834 XXY= -136.0800 XXZ= 218.3246 XZZ= -27.9343 YZZ= 15.6233 YYZ= -36.9947 XYZ= 23.5525 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25257.8189 YYYY= -2969.3635 ZZZZ= -1937.4736 XXXY= -647.2734 XXXZ= 1621.8552 YYYX= 365.3557 YYYZ= 35.5900 ZZZX= 40.9059 ZZZY= 142.3210 XXYY= -3873.1413 XXZZ= -3363.9008 YYZZ= -810.9100 XXYZ= 80.4470 YYXZ= 57.2793 ZZXY= -41.9312 N-N= 3.095731697298D+03 E-N=-1.039114272605D+04 KE= 1.781215333785D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPBE1PBE\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\30-Jun-2023\0\\# PBE1PBE/6-31G(d,p) nmr=giao nosymm scrf=(cpc m, solvent=chloroform)\\Ravuconazole_Conformer3D_COMPOUND_CID_467825_P BE1PBE_opt_chloroform_NMR\\0,1\S,0,0.747124,-1.709256,2.571365\F,0,-3. 564336,-1.101392,1.742716\F,0,-7.000651,-1.092421,-1.427756\O,0,-0.861 64,0.273346,-1.259778\N,0,-2.120108,2.033935,0.71988\N,0,1.546558,-1.0 26231,0.237132\N,0,-1.816567,2.732724,-0.393771\N,0,-3.49904,3.732975, 0.722383\N,0,8.638082,0.955662,-1.671411\C,0,-1.551099,-0.214858,-0.13 9021\C,0,-0.886721,-1.56796,0.262909\C,0,-1.421561,0.801591,1.018304\C ,0,-3.02817,-0.45507,-0.473509\C,0,-0.802797,-2.51904,-0.932069\C,0,0. 476096,-1.38925,0.874509\C,0,-3.962145,-0.883091,0.470034\C,0,-3.50582 3,-0.255408,-1.770191\C,0,2.646861,-0.972226,1.061826\C,0,-5.298107,-1 .104233,0.181631\C,0,-4.838129,-0.464444,-2.111035\C,0,-3.125359,2.640 812,1.368315\C,0,2.399014,-1.310552,2.369017\C,0,-5.713728,-0.885736,- 1.123079\C,0,3.94121,-0.567678,0.495449\C,0,-2.673276,3.739749,-0.3485 3\C,0,5.121316,-0.598873,1.252635\C,0,4.005422,-0.137053,-0.837311\C,0 ,6.329457,-0.207856,0.701077\C,0,5.208906,0.255603,-1.400076\C,0,6.380 27,0.223318,-0.632148\C,0,7.62504,0.62703,-1.205569\H,0,-1.531937,-2.0 12257,1.027362\H,0,-0.362465,1.029549,1.164184\H,0,-1.834812,0.404879, 1.945669\H,0,-0.14371,-2.105437,-1.696718\H,0,-1.792605,-2.678736,-1.3 67359\H,0,-0.405878,-3.486448,-0.613718\H,0,-1.052409,1.228942,-1.3220 45\H,0,-2.797163,0.066052,-2.525141\H,0,-5.98665,-1.43492,0.949955\H,0 ,-5.197077,-0.3065,-3.121718\H,0,-3.540245,2.262338,2.292256\H,0,3.081 812,-1.342821,3.205993\H,0,-2.693214,4.502186,-1.115133\H,0,5.103087,- 0.937937,2.283167\H,0,3.093028,-0.114488,-1.422628\H,0,7.237082,-0.236 593,1.294434\H,0,5.248652,0.588892,-2.43171\\Version=ES64L-G16RevA.03\ HF=-1793.7468126\RMSD=3.199e-09\Dipole=-2.0298314,-1.2253691,1.9832769 \Quadrupole=-34.7719106,8.3720746,26.399836,-3.4477356,18.6040909,-4.4 865088\PG=C01 [X(C22H17F2N5O1S1)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 27 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 6.5 seconds. File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:13:09 2023.