Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_dmso_NMR.com Output=isavuconazole_2113413_APFD_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2835.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= 2837. 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 ----------------------------------------------------------- # APFD/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=-44/1,2,3,8; 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; ----------------------------------- isavuconazole_2113413_APFD_dmso_NMR ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18044 5.33817 7.76046 F -0.0635 7.39793 1.23098 F 2.93832 10.13987 4.85725 O 2.66396 5.91069 5.07512 H 1.716 5.73123 5.00832 N 4.86771 6.18983 1.58376 N 4.82466 8.20908 2.60418 N 4.6726 7.21507 3.5072 N 1.84855 7.71861 8.77753 N -0.02927 9.14515 16.00073 C 4.94101 7.54251 1.47046 C 4.68979 6.02317 2.8817 C 4.37371 7.50623 4.88424 C 2.86308 7.30426 5.16726 C 2.03219 8.08706 4.104 C 1.29847 7.37974 3.14843 C 0.6383 8.08992 2.15456 C 0.64291 9.48719 2.11926 C 1.40261 10.1821 3.04666 C 2.09368 9.47689 3.99634 C 2.49699 7.83511 6.49564 C 2.16285 7.11011 7.62234 C 1.77328 5.4946 9.38647 C 1.63811 6.84237 9.76493 C 1.2827 7.31325 11.11046 C 1.20381 6.43259 12.19849 C 0.86546 6.89959 13.45969 C 0.60239 8.26386 13.6456 C 0.68106 9.15446 12.56478 C 1.01975 8.67697 11.3089 C 0.25409 8.74967 14.94444 H 5.09243 8.05118 0.52809 H 4.57051 5.08887 3.40937 H 1.27332 6.29673 3.12353 H 0.01199 9.98456 1.38155 H 2.49364 8.913 6.61723 H 1.63585 4.61603 10.00342 H 1.41474 5.37567 12.07455 H 0.80694 6.21651 14.30041 H 0.47604 10.20919 12.7156 H 1.08319 9.35538 10.46504 H 4.66321 8.53691 5.07618 H 4.93743 6.8347 5.53587 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.180441 5.338168 7.760458 2 9 0 -0.063500 7.397930 1.230976 3 9 0 2.938319 10.139871 4.857246 4 8 0 2.663964 5.910689 5.075116 5 1 0 1.715996 5.731226 5.008321 6 7 0 4.867710 6.189833 1.583763 7 7 0 4.824662 8.209076 2.604183 8 7 0 4.672596 7.215069 3.507201 9 7 0 1.848554 7.718614 8.777533 10 7 0 -0.029270 9.145148 16.000730 11 6 0 4.941009 7.542511 1.470456 12 6 0 4.689792 6.023167 2.881701 13 6 0 4.373706 7.506230 4.884245 14 6 0 2.863076 7.304257 5.167258 15 6 0 2.032187 8.087059 4.104001 16 6 0 1.298474 7.379737 3.148425 17 6 0 0.638302 8.089918 2.154555 18 6 0 0.642914 9.487186 2.119256 19 6 0 1.402614 10.182103 3.046656 20 6 0 2.093676 9.476887 3.996336 21 6 0 2.496987 7.835108 6.495643 22 6 0 2.162853 7.110114 7.622337 23 6 0 1.773275 5.494605 9.386474 24 6 0 1.638108 6.842370 9.764929 25 6 0 1.282702 7.313252 11.110459 26 6 0 1.203808 6.432587 12.198489 27 6 0 0.865463 6.899594 13.459689 28 6 0 0.602393 8.263862 13.645601 29 6 0 0.681063 9.154460 12.564783 30 6 0 1.019750 8.676974 11.308899 31 6 0 0.254086 8.749669 14.944444 32 1 0 5.092426 8.051179 0.528089 33 1 0 4.570510 5.088874 3.409373 34 1 0 1.273322 6.296726 3.123528 35 1 0 0.011994 9.984564 1.381548 36 1 0 2.493635 8.913003 6.617227 37 1 0 1.635852 4.616030 10.003423 38 1 0 1.414744 5.375672 12.074553 39 1 0 0.806944 6.216509 14.300407 40 1 0 0.476035 10.209188 12.715596 41 1 0 1.083193 9.355375 10.465039 42 1 0 4.663206 8.536911 5.076180 43 1 0 4.937430 6.834699 5.535873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.205000 0.000000 3 F 5.662099 5.447843 0.000000 4 O 2.787945 4.942505 4.243668 0.000000 5 H 2.818592 4.495870 4.577450 0.967115 0.000000 6 N 6.789574 5.089282 5.480971 4.138111 4.676668 7 N 6.466930 5.141768 3.516042 4.007082 4.645796 8 N 5.274826 5.257874 3.658525 2.862581 3.632717 9 N 2.609811 7.791618 4.734841 4.200164 4.263126 10 N 9.342270 14.872780 11.574683 11.708299 11.641902 11 C 7.214152 5.012321 4.714594 4.565233 5.118393 12 C 5.528864 5.216191 4.890571 2.987926 3.667588 13 C 4.217049 5.748643 2.999522 2.346359 3.198352 14 C 3.325084 4.905908 2.853502 1.410733 1.953325 15 C 4.576905 3.622303 2.366958 2.465521 2.543171 16 C 5.120226 2.352002 3.636963 2.781151 2.520144 17 C 6.432454 1.350693 4.098405 4.169175 3.856013 18 C 7.169484 2.377615 3.632006 5.060937 4.858543 19 C 6.803576 3.632878 2.374534 4.893938 4.874079 20 C 5.595099 4.077093 1.376276 3.769186 3.898299 21 C 2.816854 5.870599 2.862001 2.397742 2.692284 22 C 1.777408 6.774141 4.174506 2.859732 2.988995 23 C 1.683504 8.573712 6.591641 4.422020 4.384917 24 C 2.564109 8.719660 6.053876 4.890272 4.885287 25 C 3.991165 9.971139 7.059286 6.348262 6.318753 26 C 4.674151 11.082612 8.405137 7.290190 7.242428 27 C 6.053797 12.274067 9.423277 8.632126 8.574037 28 C 6.759055 12.462591 9.284996 9.123635 9.069562 29 C 6.316151 11.493257 8.091500 8.399349 8.360008 30 C 5.008619 10.216355 6.888019 7.015399 6.989955 31 C 8.182838 13.783587 10.530400 10.548505 10.486883 32 H 8.255135 5.244460 5.267296 5.581629 6.070827 33 H 4.970565 5.617046 5.502086 2.661766 3.334292 34 H 4.821081 2.565443 4.532963 2.427263 2.016977 35 H 8.184232 2.592112 4.546204 6.105067 5.843628 36 H 3.766233 6.151917 2.191000 3.379498 3.649247 37 H 2.418461 9.358557 7.661095 5.198208 5.118704 38 H 4.381679 11.129146 8.781138 7.130141 7.081582 39 H 6.740097 13.151557 10.445517 9.415309 9.349050 40 H 7.154385 11.835995 8.235370 9.035544 8.999541 41 H 4.965548 9.508649 5.958546 6.589079 6.581084 42 H 4.858130 6.198760 2.364878 3.300608 4.069708 43 H 3.845695 6.622588 3.921880 2.496946 3.445809 6 7 8 9 10 6 N 0.000000 7 N 2.262842 0.000000 8 N 2.188331 1.351523 0.000000 9 N 7.950019 6.870809 6.000431 0.000000 10 N 15.510101 14.279508 13.487810 7.598408 0.000000 11 C 1.359393 1.320296 2.080287 7.936477 15.440239 12 C 1.320634 2.207579 1.346171 6.760770 14.287240 13 C 3.587495 2.428176 1.438875 4.645341 12.068492 14 C 4.254637 3.351995 2.457256 3.772934 11.363039 15 C 4.241610 3.172106 2.843993 4.691628 12.120285 16 C 4.074737 3.663059 3.397136 5.666064 13.040756 17 C 4.671618 4.212122 4.344023 6.742879 13.902364 18 C 5.385925 4.399515 4.829829 6.993859 13.901947 19 C 5.484995 3.974799 4.439389 6.253846 13.074158 20 C 4.931582 3.317185 3.464953 5.100142 12.195180 21 C 5.696826 4.549877 3.748134 2.375091 9.921938 22 C 6.680385 5.785742 4.821221 1.342957 8.896305 23 C 8.422658 7.916994 6.777308 2.307096 7.766854 24 C 8.819728 7.956023 6.964638 1.336803 6.853331 25 C 10.240717 9.257684 8.325296 2.434553 5.384409 26 C 11.231897 10.407555 9.390594 3.711132 4.830684 27 C 12.552265 11.628930 10.660479 4.853849 3.507128 28 C 12.960805 11.821314 10.975139 5.054532 2.592739 29 C 12.120224 10.829437 10.086296 4.215205 3.508617 30 C 10.750392 9.511486 8.737674 2.830757 4.830415 31 C 14.364751 13.170590 12.356729 6.452611 1.162942 32 H 2.151640 2.099237 3.122570 8.870549 16.334967 33 H 2.152508 3.232427 2.130891 6.568236 14.005485 34 H 3.911768 4.066795 3.541980 5.858364 13.252644 35 H 6.165943 5.273421 5.823205 7.950351 14.643319 36 H 6.195777 4.694009 4.159701 2.551395 9.719520 37 H 9.154913 8.821975 7.627432 3.342765 7.697612 38 H 11.074408 10.456750 9.348610 4.067912 5.631074 39 H 13.349291 12.526533 11.507983 5.817509 3.488163 40 H 12.623776 11.187121 10.553218 4.857480 3.489931 41 H 10.159739 8.780982 8.116418 2.472335 5.650278 42 H 4.212787 2.498862 2.051597 4.721429 11.905254 43 H 4.004983 3.239820 2.080944 4.564079 11.811838 11 12 13 14 15 11 C 0.000000 12 C 2.088810 0.000000 13 C 3.460795 2.511885 0.000000 14 C 4.247460 3.194034 1.550127 0.000000 15 C 3.961482 3.580018 2.535519 1.560023 0.000000 16 C 4.013743 3.662303 3.533571 2.555262 1.397056 17 C 4.391006 4.605950 4.663169 3.826652 2.396511 18 C 4.761966 5.381261 5.048580 4.357134 2.798151 19 C 4.687440 5.303725 4.400502 3.861593 2.429722 20 C 4.269565 4.462108 3.141721 2.585219 1.395347 21 C 5.595656 4.599141 2.495363 1.476628 2.449382 22 C 6.763931 5.480922 3.541458 2.560355 3.653790 23 C 8.768797 7.148253 5.574849 4.718505 5.890023 24 C 8.955313 7.573817 5.634295 4.780425 5.809531 25 C 10.313362 8.999169 6.953940 6.149740 7.088791 26 C 11.414434 9.956016 8.043577 7.276757 8.303266 27 C 12.679319 11.282174 9.285150 8.539240 9.502643 28 C 12.945196 11.729838 9.568603 8.826881 9.649751 29 C 11.992898 10.937869 8.680031 7.931444 8.634218 30 C 10.651678 9.567109 7.341379 6.557588 7.299561 31 C 14.316872 13.138458 10.941893 10.222006 11.005267 32 H 1.081539 3.132800 4.448553 5.200941 4.706750 33 H 3.149127 1.079615 2.838589 3.303545 3.989324 34 H 4.211479 3.435925 3.765024 2.778357 2.177727 35 H 5.501519 6.310699 6.118460 5.444659 3.885030 36 H 5.861496 5.208494 2.918373 2.197034 2.685409 37 H 9.607283 7.875627 6.484989 5.667551 6.856260 38 H 11.383172 9.780272 8.061964 7.316272 8.441715 39 H 13.544608 12.062369 10.151319 9.424717 10.438720 40 H 12.389525 11.488429 9.155757 8.432911 9.004699 41 H 9.953479 9.034278 6.737364 5.953281 6.555305 42 H 3.750633 3.336968 1.087636 2.183621 2.840732 43 H 4.126576 2.786492 1.092409 2.158543 3.472621 16 17 18 19 20 16 C 0.000000 17 C 1.388511 0.000000 18 C 2.435218 1.397721 0.000000 19 C 2.806146 2.399428 1.385686 0.000000 20 C 2.397778 2.726528 2.372392 1.369959 0.000000 21 C 3.584364 4.729131 5.031870 4.312951 3.017389 22 C 4.564618 5.760287 6.184221 5.563446 4.330622 23 C 6.533943 7.766883 8.368445 7.893245 6.709308 24 C 6.646972 7.776489 8.151183 7.506295 6.358057 25 C 7.962327 9.012584 9.272381 8.559767 7.479956 26 C 9.099984 10.195448 10.546853 9.892140 8.794029 27 C 10.331515 11.369896 11.634027 10.931361 9.884634 28 C 10.557315 11.492419 11.591151 10.800817 9.838886 29 C 9.602012 10.464603 10.450895 9.600595 8.690093 30 C 8.267639 9.181076 9.232984 8.406941 7.434161 31 C 11.921138 12.812656 12.852259 12.038619 11.125377 32 H 4.659514 4.741952 4.938834 4.949619 4.801446 33 H 4.002795 5.103243 6.036188 6.009002 5.072858 34 H 1.083589 2.134876 3.403676 3.888288 3.398264 35 H 3.400295 2.139973 1.090714 2.178401 3.380570 36 H 3.976418 4.902568 4.897611 3.943339 2.710535 37 H 7.398844 8.641049 9.320632 8.912473 7.740971 38 H 9.149074 10.313891 10.798528 10.227651 9.085070 39 H 11.223253 12.290640 12.613670 11.946869 10.883916 40 H 10.010642 10.772800 10.622220 9.713274 8.898231 41 H 7.581710 8.418043 8.358428 7.471139 6.548279 42 H 4.046815 4.993551 5.080273 4.178168 2.941446 43 H 4.386226 5.611719 6.095230 5.467745 4.175915 21 22 23 24 25 21 C 0.000000 22 C 1.380834 0.000000 23 C 3.789277 2.423596 0.000000 24 C 3.522986 2.222104 1.406403 0.000000 25 C 4.800349 3.603183 2.553481 1.469181 0.000000 26 C 6.013471 4.724402 3.018531 2.505744 1.402000 27 C 7.213529 5.983495 4.403317 3.775117 2.421587 28 C 7.409131 6.328181 5.213436 4.260629 2.791671 29 C 6.470914 5.550029 4.968814 3.755114 2.422205 30 C 5.104743 4.165630 3.793546 2.476284 1.402947 31 C 8.789156 7.742402 6.617734 5.690403 4.221467 32 H 6.511121 7.732810 9.799174 9.935429 11.271428 33 H 4.622376 5.256547 6.611723 7.215734 8.663964 34 H 3.903221 4.657483 6.333865 6.673755 8.051365 35 H 6.078595 7.199729 9.345624 9.099379 10.168693 36 H 1.084736 2.090472 4.457925 3.863609 4.920843 37 H 4.838237 3.488231 1.082315 2.239079 2.936878 38 H 6.192278 4.836340 2.714490 2.745079 2.168209 39 H 8.148033 6.872673 5.059810 4.653289 3.406605 40 H 6.957609 6.196039 5.915503 4.625182 3.407876 41 H 4.479523 3.779923 4.067562 2.667073 2.150962 42 H 2.683264 3.843232 6.015477 5.831557 7.024078 43 H 2.806731 3.482451 5.160897 5.363814 6.682968 26 27 28 29 30 26 C 0.000000 27 C 1.386794 0.000000 28 C 2.410270 1.401783 0.000000 29 C 2.795716 2.432957 1.402684 0.000000 30 C 2.421264 2.794420 2.409362 1.385621 0.000000 31 C 3.716330 2.449705 1.429797 2.451316 3.716008 32 H 12.407233 13.653558 13.866317 12.866987 11.541411 33 H 9.507303 10.863468 11.428336 10.746084 9.374693 34 H 9.076244 10.361758 10.725381 9.882040 8.528199 35 H 11.447409 12.495077 12.398241 11.233943 10.063680 36 H 6.242324 7.316013 7.307272 6.222310 4.923396 37 H 2.881815 4.213542 5.257393 5.298069 4.309886 38 H 1.084861 2.131349 3.386702 3.880445 3.411868 39 H 2.149942 1.084821 2.159228 3.414644 3.879213 40 H 3.880692 3.414490 2.159900 1.085003 2.149907 41 H 3.400307 3.878943 3.396843 2.147324 1.084598 42 H 8.192857 9.348095 9.486819 8.503999 7.220885 43 H 7.648011 8.909096 9.306059 8.538356 7.215956 31 32 33 34 35 31 C 0.000000 32 H 15.222638 0.000000 33 H 12.848766 4.165266 0.000000 34 H 12.115685 4.939632 3.523076 0.000000 35 H 13.621150 5.502468 6.989987 4.269144 0.000000 36 H 8.624662 6.676381 5.406265 4.532108 5.892293 37 H 6.588622 10.655051 7.233070 7.091482 10.285660 38 H 4.579002 12.409855 9.226400 8.999399 11.728169 39 H 2.671579 14.539880 11.578023 11.186893 13.480619 40 H 2.673429 13.209973 11.383678 10.389937 11.345767 41 H 4.595581 10.794344 8.952476 7.955455 9.168051 42 H 10.810561 4.594050 3.830900 4.508059 6.113900 43 H 10.682791 5.155749 2.775705 4.419786 7.172167 36 37 38 39 40 36 H 0.000000 37 H 5.537697 0.000000 38 H 6.592353 2.217098 0.000000 39 H 8.315483 4.659688 2.455780 0.000000 40 H 6.552931 6.323328 4.965379 4.308435 0.000000 41 H 4.121977 4.793737 4.305636 4.963753 2.482467 42 H 2.687622 6.986838 8.338055 10.263595 8.870715 43 H 3.385382 5.981798 7.569175 9.708766 9.101629 41 42 43 41 H 0.000000 42 H 6.521210 0.000000 43 H 6.745786 1.784388 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3401097 0.0577762 0.0549485 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.1351103091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.0903465596 Hartrees. ------------------------------------------------------------------------------ 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= 43. 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= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2689 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3196 1059. Error on total polarization charges = 0.01007 SCF Done: E(RAPFD) = -1753.59147300 A.U. after 18 cycles NFock= 18 Conv=0.74D-08 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.34988660D-01 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= 1.48D-12 3.33D-08 XBig12= 1.56D+03 1.41D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.72D+01 5.07D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.46D-01 2.92D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.04D-02 4.91D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.28D-04 3.93D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 7.01D-07 3.34D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 4.83D-09 2.33D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 3.36D-11 1.41D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.75D-13 9.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 25 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 189.7870 Anisotropy = 367.7608 XX= 406.4160 YX= -36.6287 ZX= 109.1870 XY= 19.9619 YY= 81.4138 ZY= -67.7506 XZ= 87.2683 YZ= -22.0152 ZZ= 81.5312 Eigenvalues: 24.2345 110.1657 434.9608 2 F Isotropic = 296.5346 Anisotropy = 64.7640 XX= 336.1587 YX= 2.0615 ZX= -2.9100 XY= 6.1953 YY= 250.8811 ZY= 20.5850 XZ= -18.7522 YZ= 41.8028 ZZ= 302.5642 Eigenvalues: 235.5179 314.3753 339.7107 3 F Isotropic = 295.6236 Anisotropy = 107.1989 XX= 324.7678 YX= -35.1445 ZX= -28.9838 XY= 19.9211 YY= 266.5168 ZY= 28.4828 XZ= -55.9870 YZ= 63.2373 ZZ= 295.5863 Eigenvalues: 228.5242 291.2572 367.0895 4 O Isotropic = 266.8291 Anisotropy = 76.0437 XX= 309.3312 YX= 21.8571 ZX= 21.4576 XY= 2.0075 YY= 241.3957 ZY= -11.1187 XZ= 23.7139 YZ= -18.6866 ZZ= 249.7605 Eigenvalues: 223.6109 259.3516 317.5249 5 H Isotropic = 29.4101 Anisotropy = 14.6908 XX= 35.6353 YX= 7.8643 ZX= 2.0049 XY= 4.5887 YY= 27.2199 ZY= -1.1941 XZ= 3.4783 YZ= -1.1251 ZZ= 25.3751 Eigenvalues: 22.1454 26.8809 39.2039 6 N Isotropic = 10.6053 Anisotropy = 338.6464 XX= 230.3007 YX= -21.1641 ZX= 41.8173 XY= -18.2808 YY= -108.3905 ZY= 32.2372 XZ= 42.9351 YZ= 57.9241 ZZ= -90.0943 Eigenvalues: -149.9536 -54.6001 236.3696 7 N Isotropic = -29.4459 Anisotropy = 293.3522 XX= 158.4991 YX= -13.2127 ZX= 55.8915 XY= -23.3356 YY= -99.7545 ZY= 83.2094 XZ= 40.5548 YZ= 62.9079 ZZ= -147.0823 Eigenvalues: -207.0065 -47.4534 166.1222 8 N Isotropic = 53.0121 Anisotropy = 135.1749 XX= 138.3742 YX= -3.4125 ZX= 28.3973 XY= -3.6928 YY= 68.9073 ZY= -2.3991 XZ= 30.0020 YZ= -12.6866 ZZ= -48.2451 Eigenvalues: -53.1000 69.0076 143.1287 9 N Isotropic = -89.6905 Anisotropy = 468.3499 XX= 184.2915 YX= 3.7478 ZX= 155.8437 XY= 3.6005 YY= -69.3182 ZY= 27.6750 XZ= 146.4417 YZ= 47.8439 ZZ= -384.0449 Eigenvalues: -425.3316 -66.2828 222.5428 10 N Isotropic = -3.1967 Anisotropy = 368.4887 XX= -114.2472 YX= -32.5151 ZX= -83.5326 XY= -32.9826 YY= -74.3102 ZY= 109.7452 XZ= -83.3233 YZ= 109.8856 ZZ= 178.9673 Eigenvalues: -136.8595 -115.1931 242.4624 11 C Isotropic = 50.6773 Anisotropy = 109.7575 XX= 121.9810 YX= -9.2478 ZX= 12.0890 XY= -9.7750 YY= 23.5628 ZY= 35.7740 XZ= 15.0780 YZ= 40.4791 ZZ= 6.4880 Eigenvalues: -25.8973 54.0802 123.8489 12 C Isotropic = 55.2123 Anisotropy = 112.6046 XX= 127.1914 YX= -12.3742 ZX= 20.1524 XY= -8.7132 YY= -9.1591 ZY= 10.9463 XZ= 9.5106 YZ= 21.2553 ZZ= 47.6045 Eigenvalues: -14.8042 50.1590 130.2820 13 C Isotropic = 139.2478 Anisotropy = 29.4771 XX= 143.7013 YX= -0.8679 ZX= -14.2891 XY= 0.7938 YY= 125.9874 ZY= 4.0774 XZ= -10.4627 YZ= 5.9086 ZZ= 148.0547 Eigenvalues: 124.4144 134.4298 158.8992 14 C Isotropic = 105.7503 Anisotropy = 13.1668 XX= 103.4606 YX= 0.6506 ZX= 3.1166 XY= -8.4192 YY= 106.9844 ZY= 0.5151 XZ= 9.1652 YZ= 14.1237 ZZ= 106.8059 Eigenvalues: 94.1141 108.6087 114.5282 15 C Isotropic = 82.6240 Anisotropy = 111.1947 XX= 111.9724 YX= 28.4240 ZX= -56.6567 XY= 20.3564 YY= 55.9562 ZY= 24.1749 XZ= -58.3243 YZ= 6.0222 ZZ= 79.9433 Eigenvalues: 17.3380 73.7802 156.7538 16 C Isotropic = 92.2111 Anisotropy = 127.7007 XX= 147.1388 YX= -26.5291 ZX= -43.5921 XY= -8.5454 YY= 21.4064 ZY= -4.0128 XZ= -46.4247 YZ= -12.4975 ZZ= 108.0881 Eigenvalues: 16.3748 82.9136 177.3449 17 C Isotropic = 39.5483 Anisotropy = 74.8360 XX= 61.0149 YX= -21.5975 ZX= -38.3592 XY= -35.1054 YY= 24.2612 ZY= -42.8000 XZ= -41.2948 YZ= -30.3887 ZZ= 33.3687 Eigenvalues: -32.6060 61.8119 89.4389 18 C Isotropic = 76.5205 Anisotropy = 117.6507 XX= 100.8677 YX= 27.2438 ZX= -66.4479 XY= 19.7716 YY= 42.2616 ZY= 18.3896 XZ= -54.3774 YZ= 13.4428 ZZ= 86.4323 Eigenvalues: 9.4814 65.1259 154.9544 19 C Isotropic = -22.9496 Anisotropy = 231.4994 XX= -12.7299 YX= -12.5626 ZX= -160.6105 XY= 10.4834 YY= 4.2455 ZY= 7.5195 XZ= -171.6377 YZ= 1.3818 ZZ= -60.3643 Eigenvalues: -204.4043 4.1723 131.3834 20 C Isotropic = 43.9197 Anisotropy = 56.9800 XX= 61.9562 YX= -31.5791 ZX= -22.2563 XY= -35.4201 YY= 11.2394 ZY= -28.6337 XZ= -20.4010 YZ= -37.4127 ZZ= 58.5635 Eigenvalues: -23.9542 73.8069 81.9063 21 C Isotropic = 28.9688 Anisotropy = 174.5103 XX= 125.9043 YX= 0.0702 ZX= 55.7227 XY= -9.1176 YY= -50.9590 ZY= 10.8433 XZ= 45.9971 YZ= 7.0063 ZZ= 11.9611 Eigenvalues: -53.1316 -5.2711 145.3090 22 C Isotropic = 34.0150 Anisotropy = 93.8578 XX= 89.9125 YX= -0.2349 ZX= 24.2657 XY= 6.4603 YY= -5.3959 ZY= -19.6338 XZ= 21.6570 YZ= -6.9432 ZZ= 17.5285 Eigenvalues: -13.1406 18.5988 96.5869 23 C Isotropic = 51.1514 Anisotropy = 153.0049 XX= 145.1426 YX= -27.4850 ZX= 30.8978 XY= -5.8445 YY= -36.0462 ZY= 38.1093 XZ= 26.3392 YZ= 17.1968 ZZ= 44.3577 Eigenvalues: -47.8074 48.1068 153.1546 24 C Isotropic = 36.8449 Anisotropy = 107.4224 XX= 100.4469 YX= 2.7963 ZX= 30.9675 XY= -0.5310 YY= 18.7930 ZY= 13.3117 XZ= 30.2731 YZ= -14.5612 ZZ= -8.7052 Eigenvalues: -16.7307 18.8056 108.4598 25 C Isotropic = 64.3576 Anisotropy = 169.1318 XX= 164.0332 YX= 29.7067 ZX= 39.7513 XY= 25.6500 YY= 36.3400 ZY= -16.2076 XZ= 40.4320 YZ= -11.2635 ZZ= -7.3005 Eigenvalues: -22.9141 38.8746 177.1121 26 C Isotropic = 71.4078 Anisotropy = 168.4429 XX= 173.0042 YX= 35.6212 ZX= 21.6351 XY= 34.1126 YY= -13.2844 ZY= 1.1202 XZ= 26.4667 YZ= 0.3976 ZZ= 54.5037 Eigenvalues: -19.7716 50.2920 183.7031 27 C Isotropic = 64.8045 Anisotropy = 176.0475 XX= 172.8447 YX= 18.3468 ZX= 30.3580 XY= 20.3906 YY= 17.8006 ZY= 34.7765 XZ= 28.7214 YZ= 47.7392 ZZ= 3.7682 Eigenvalues: -31.5977 43.8417 182.1695 28 C Isotropic = 84.4302 Anisotropy = 134.7996 XX= 163.2188 YX= 20.2863 ZX= 37.3864 XY= 21.1471 YY= 75.9977 ZY= -24.2964 XZ= 37.3501 YZ= -25.2470 ZZ= 14.0740 Eigenvalues: -5.1863 84.1803 174.2966 29 C Isotropic = 64.4245 Anisotropy = 176.4809 XX= 170.3207 YX= 36.8587 ZX= 27.2618 XY= 33.9107 YY= -24.6294 ZY= 1.4970 XZ= 29.8091 YZ= -11.5314 ZZ= 47.5821 Eigenvalues: -32.1361 43.3311 182.0784 30 C Isotropic = 70.5527 Anisotropy = 172.3979 XX= 175.5391 YX= 23.6218 ZX= 29.1821 XY= 20.4579 YY= 16.6384 ZY= 37.0736 XZ= 27.6083 YZ= 38.9910 ZZ= 19.4805 Eigenvalues: -20.0813 46.2546 185.4846 31 C Isotropic = 80.6359 Anisotropy = 311.2243 XX= -11.3678 YX= -27.2602 ZX= -70.1728 XY= -27.3607 YY= 18.9218 ZY= 93.4481 XZ= -70.0512 YZ= 93.3829 ZZ= 234.3537 Eigenvalues: -30.3431 -15.8680 288.1188 32 H Isotropic = 24.1016 Anisotropy = 4.5560 XX= 22.3327 YX= -0.0265 ZX= -2.3676 XY= -0.0053 YY= 24.0120 ZY= 0.4031 XZ= -2.2195 YZ= 0.6087 ZZ= 25.9601 Eigenvalues: 21.2071 23.9589 27.1389 33 H Isotropic = 22.9709 Anisotropy = 7.4825 XX= 20.8939 YX= -3.0114 ZX= -2.1777 XY= -1.8672 YY= 24.7835 ZY= 2.9305 XZ= -2.3583 YZ= 1.6108 ZZ= 23.2351 Eigenvalues: 19.2844 21.6690 27.9592 34 H Isotropic = 25.4911 Anisotropy = 8.9166 XX= 26.1066 YX= -0.1208 ZX= 4.2087 XY= 0.0168 YY= 23.0102 ZY= -0.9595 XZ= 4.9691 YZ= -1.0230 ZZ= 27.3564 Eigenvalues: 21.7787 23.2590 31.4355 35 H Isotropic = 23.8339 Anisotropy = 4.9928 XX= 21.9558 YX= -1.1289 ZX= 1.7839 XY= 0.3943 YY= 27.0341 ZY= 0.4950 XZ= 1.4705 YZ= -1.5684 ZZ= 22.5119 Eigenvalues: 20.5824 23.7569 27.1624 36 H Isotropic = 22.3871 Anisotropy = 12.9487 XX= 17.3709 YX= -0.1744 ZX= -4.7022 XY= 0.1364 YY= 19.6009 ZY= -1.9138 XZ= -1.7527 YZ= 0.1551 ZZ= 30.1893 Eigenvalues: 16.5876 19.5541 31.0195 37 H Isotropic = 22.4176 Anisotropy = 9.3123 XX= 17.9572 YX= -1.0822 ZX= -1.3823 XY= -0.7155 YY= 21.2445 ZY= 1.5940 XZ= -2.2735 YZ= 0.8625 ZZ= 28.0511 Eigenvalues: 17.5093 21.1177 28.6258 38 H Isotropic = 23.2624 Anisotropy = 8.5170 XX= 18.0645 YX= -0.8035 ZX= -1.5453 XY= -0.5154 YY= 23.0970 ZY= 0.0815 XZ= -2.1525 YZ= -0.2136 ZZ= 28.6257 Eigenvalues: 17.6696 23.1772 28.9404 39 H Isotropic = 23.4743 Anisotropy = 6.2097 XX= 19.9431 YX= -1.4054 ZX= -1.3809 XY= -1.2806 YY= 25.9822 ZY= 1.4371 XZ= -1.3788 YZ= 2.0829 ZZ= 24.4977 Eigenvalues: 19.4410 23.3679 27.6141 40 H Isotropic = 23.4748 Anisotropy = 6.6816 XX= 19.7128 YX= -0.2536 ZX= -1.6619 XY= -0.4094 YY= 23.3190 ZY= -0.7763 XZ= -1.3955 YZ= -1.5004 ZZ= 27.3926 Eigenvalues: 19.3438 23.1514 27.9292 41 H Isotropic = 22.7402 Anisotropy = 8.5959 XX= 17.3396 YX= -2.0174 ZX= -3.2357 XY= -1.6152 YY= 24.7896 ZY= 2.4823 XZ= -2.3003 YZ= 1.3992 ZZ= 26.0914 Eigenvalues: 16.3540 23.3958 28.4708 42 H Isotropic = 26.3337 Anisotropy = 5.9878 XX= 25.3320 YX= 2.2860 ZX= 0.2040 XY= 1.5140 YY= 28.9924 ZY= 1.1713 XZ= -0.3304 YZ= 2.5896 ZZ= 24.6766 Eigenvalues: 23.5580 25.1175 30.3255 43 H Isotropic = 27.0517 Anisotropy = 5.6222 XX= 27.8811 YX= -2.2421 ZX= 1.6271 XY= -1.2185 YY= 24.5288 ZY= -1.3215 XZ= 1.5134 YZ= -1.8552 ZZ= 28.7451 Eigenvalues: 23.6264 26.7288 30.7998 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 -- -89.04381 -24.75431 -24.75015 -19.23595 -14.46804 Alpha occ. eigenvalues -- -14.41024 -14.39972 -14.38402 -14.36825 -10.32519 Alpha occ. eigenvalues -- -10.31530 -10.29699 -10.29536 -10.29367 -10.28881 Alpha occ. eigenvalues -- -10.28172 -10.28025 -10.27532 -10.27309 -10.26915 Alpha occ. eigenvalues -- -10.26067 -10.26020 -10.25014 -10.24914 -10.24837 Alpha occ. eigenvalues -- -10.24510 -10.24062 -10.22722 -10.21896 -10.19289 Alpha occ. eigenvalues -- -8.05885 -6.00503 -6.00133 -5.99952 -1.24005 Alpha occ. eigenvalues -- -1.22967 -1.11289 -1.09436 -1.02553 -0.93900 Alpha occ. eigenvalues -- -0.93471 -0.90813 -0.88791 -0.87102 -0.85991 Alpha occ. eigenvalues -- -0.85651 -0.82615 -0.79314 -0.79197 -0.76413 Alpha occ. eigenvalues -- -0.75419 -0.73780 -0.68856 -0.67790 -0.65188 Alpha occ. eigenvalues -- -0.64862 -0.63238 -0.62338 -0.61859 -0.60839 Alpha occ. eigenvalues -- -0.59492 -0.58218 -0.56475 -0.56079 -0.54538 Alpha occ. eigenvalues -- -0.53755 -0.52895 -0.51684 -0.50808 -0.50757 Alpha occ. eigenvalues -- -0.49236 -0.48331 -0.47453 -0.47182 -0.46773 Alpha occ. eigenvalues -- -0.46686 -0.45529 -0.45333 -0.44784 -0.44372 Alpha occ. eigenvalues -- -0.43770 -0.43444 -0.42905 -0.42466 -0.42276 Alpha occ. eigenvalues -- -0.41857 -0.39999 -0.39636 -0.38456 -0.38335 Alpha occ. eigenvalues -- -0.38198 -0.37659 -0.36785 -0.35723 -0.35265 Alpha occ. eigenvalues -- -0.34617 -0.33594 -0.33434 -0.32510 -0.32118 Alpha occ. eigenvalues -- -0.30543 -0.29578 -0.28902 -0.28030 -0.26841 Alpha occ. eigenvalues -- -0.26345 -0.24082 -0.19291 Alpha virt. eigenvalues -- -0.15792 -0.07695 -0.02777 -0.01758 -0.00221 Alpha virt. eigenvalues -- 0.00462 0.00809 0.01342 0.02682 0.03254 Alpha virt. eigenvalues -- 0.05071 0.06629 0.08720 0.09730 0.10385 Alpha virt. eigenvalues -- 0.10892 0.12042 0.12763 0.13759 0.14247 Alpha virt. eigenvalues -- 0.15059 0.15366 0.15773 0.16466 0.16999 Alpha virt. eigenvalues -- 0.17314 0.17613 0.17735 0.18449 0.19236 Alpha virt. eigenvalues -- 0.19827 0.20427 0.20780 0.22031 0.22270 Alpha virt. eigenvalues -- 0.23074 0.23949 0.24795 0.25660 0.26782 Alpha virt. eigenvalues -- 0.27238 0.28644 0.29368 0.30053 0.30399 Alpha virt. eigenvalues -- 0.32275 0.32629 0.34316 0.34843 0.35372 Alpha virt. eigenvalues -- 0.36168 0.37257 0.38366 0.39833 0.40062 Alpha virt. eigenvalues -- 0.41172 0.43166 0.44465 0.45271 0.46538 Alpha virt. eigenvalues -- 0.47487 0.48571 0.49179 0.49694 0.50112 Alpha virt. eigenvalues -- 0.50543 0.51458 0.52347 0.53125 0.53234 Alpha virt. eigenvalues -- 0.53734 0.53999 0.54745 0.54989 0.55659 Alpha virt. eigenvalues -- 0.56004 0.56498 0.57085 0.57761 0.57923 Alpha virt. eigenvalues -- 0.58754 0.59236 0.59408 0.59693 0.60141 Alpha virt. eigenvalues -- 0.61052 0.61393 0.61945 0.62292 0.62599 Alpha virt. eigenvalues -- 0.63904 0.64308 0.65039 0.65411 0.66215 Alpha virt. eigenvalues -- 0.66483 0.66742 0.67030 0.67318 0.68122 Alpha virt. eigenvalues -- 0.70296 0.70421 0.70965 0.71273 0.72351 Alpha virt. eigenvalues -- 0.72473 0.72793 0.73737 0.74965 0.75882 Alpha virt. eigenvalues -- 0.76612 0.76952 0.77389 0.77648 0.78512 Alpha virt. eigenvalues -- 0.78817 0.79106 0.79804 0.80157 0.80748 Alpha virt. eigenvalues -- 0.82181 0.82372 0.83192 0.83584 0.83795 Alpha virt. eigenvalues -- 0.84038 0.84847 0.85807 0.86369 0.86514 Alpha virt. eigenvalues -- 0.86799 0.87686 0.88162 0.88492 0.89045 Alpha virt. eigenvalues -- 0.89957 0.90088 0.90652 0.91618 0.92491 Alpha virt. eigenvalues -- 0.92748 0.93754 0.94402 0.95191 0.96387 Alpha virt. eigenvalues -- 0.97846 0.98628 0.99036 1.00278 1.01450 Alpha virt. eigenvalues -- 1.02091 1.02628 1.04202 1.05490 1.06461 Alpha virt. eigenvalues -- 1.07433 1.09936 1.10611 1.11184 1.12833 Alpha virt. eigenvalues -- 1.13636 1.15306 1.16444 1.16569 1.18175 Alpha virt. eigenvalues -- 1.19391 1.21260 1.21437 1.22581 1.22672 Alpha virt. eigenvalues -- 1.23434 1.24223 1.25085 1.25540 1.27112 Alpha virt. eigenvalues -- 1.27468 1.29475 1.29836 1.30400 1.31409 Alpha virt. eigenvalues -- 1.31745 1.33030 1.34947 1.35216 1.35473 Alpha virt. eigenvalues -- 1.36309 1.36695 1.37223 1.37687 1.38431 Alpha virt. eigenvalues -- 1.39077 1.39955 1.41085 1.41947 1.42799 Alpha virt. eigenvalues -- 1.43678 1.43950 1.45622 1.46678 1.47068 Alpha virt. eigenvalues -- 1.47546 1.48669 1.49683 1.49816 1.50246 Alpha virt. eigenvalues -- 1.51513 1.51901 1.53541 1.53810 1.56570 Alpha virt. eigenvalues -- 1.57916 1.58876 1.61851 1.63192 1.64088 Alpha virt. eigenvalues -- 1.66220 1.66690 1.68419 1.70109 1.71830 Alpha virt. eigenvalues -- 1.72699 1.74428 1.75838 1.76192 1.77157 Alpha virt. eigenvalues -- 1.77846 1.78147 1.79169 1.79747 1.80660 Alpha virt. eigenvalues -- 1.81512 1.82026 1.82998 1.83520 1.84738 Alpha virt. eigenvalues -- 1.85147 1.87273 1.87937 1.88455 1.88692 Alpha virt. eigenvalues -- 1.89585 1.91003 1.91384 1.91830 1.92065 Alpha virt. eigenvalues -- 1.92868 1.92922 1.94950 1.95409 1.95890 Alpha virt. eigenvalues -- 1.96131 1.96832 1.97092 1.98135 1.99439 Alpha virt. eigenvalues -- 2.00111 2.01014 2.02331 2.02800 2.03210 Alpha virt. eigenvalues -- 2.04663 2.05752 2.05791 2.06659 2.07013 Alpha virt. eigenvalues -- 2.08341 2.09300 2.10293 2.10699 2.11073 Alpha virt. eigenvalues -- 2.12495 2.13422 2.14593 2.16117 2.17179 Alpha virt. eigenvalues -- 2.19025 2.20081 2.21895 2.22743 2.24330 Alpha virt. eigenvalues -- 2.24712 2.25593 2.26443 2.27453 2.27813 Alpha virt. eigenvalues -- 2.28529 2.30353 2.30441 2.30818 2.31528 Alpha virt. eigenvalues -- 2.32063 2.32969 2.34482 2.35856 2.37017 Alpha virt. eigenvalues -- 2.37441 2.38856 2.39147 2.39439 2.40233 Alpha virt. eigenvalues -- 2.42191 2.42900 2.43714 2.43909 2.45026 Alpha virt. eigenvalues -- 2.47072 2.47341 2.48146 2.49355 2.49617 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-0.000021 0.000000 0.465224 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000194 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005172 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005303 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000070 42 H 0.000000 -0.000019 -0.000086 -0.000002 -0.000000 0.000354 43 H 0.000000 0.000005 0.000985 -0.000009 -0.000000 0.000070 37 38 39 40 41 42 1 S -0.026885 0.000012 -0.000000 -0.000000 0.000079 -0.000020 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012194 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002859 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000182 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004436 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029429 9 N 0.003608 0.000022 0.000001 -0.000003 0.014812 0.000002 10 N 0.000000 -0.000000 0.000528 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000066 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003983 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.374945 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029089 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006422 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001099 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000031 -0.001095 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000277 0.000199 23 C 0.361490 0.004197 0.000005 0.000001 0.000542 0.000000 24 C -0.006940 -0.009930 -0.000165 -0.000157 -0.011117 0.000000 25 C -0.004494 -0.034837 0.002563 0.002727 -0.038769 0.000000 26 C 0.002263 0.374390 -0.026649 0.000445 0.004179 0.000000 27 C 0.000074 -0.028850 0.380283 0.003719 0.000431 -0.000000 28 C 0.000001 0.003262 -0.038301 -0.039103 0.003402 0.000000 29 C 0.000001 0.000494 0.003630 0.380824 -0.031914 -0.000000 30 C -0.000153 0.004058 0.000521 -0.026935 0.378281 -0.000000 31 C 0.000000 -0.000194 -0.005172 -0.005303 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000019 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000070 0.000354 37 H 0.429375 0.002356 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002356 0.519164 -0.003983 0.000014 -0.000122 0.000000 39 H -0.000002 -0.003983 0.505196 -0.000121 0.000014 0.000000 40 H 0.000000 0.000014 -0.000121 0.506847 -0.003940 0.000000 41 H -0.000007 -0.000122 0.000014 -0.003940 0.508081 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485582 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.016760 43 1 S 0.001065 2 F -0.000000 3 F 0.000144 4 O -0.001496 5 H -0.000267 6 N 0.000082 7 N 0.002508 8 N -0.035231 9 N -0.000022 10 N 0.000000 11 C -0.000228 12 C -0.000849 13 C 0.385977 14 C -0.038716 15 C 0.005765 16 C 0.000026 17 C -0.000001 18 C -0.000000 19 C 0.000000 20 C 0.000024 21 C -0.002432 22 C 0.001172 23 C -0.000003 24 C -0.000002 25 C 0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C 0.000000 31 C 0.000000 32 H 0.000005 33 H 0.000985 34 H -0.000009 35 H -0.000000 36 H 0.000070 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.016760 43 H 0.496658 Mulliken charges: 1 1 S 0.451533 2 F -0.309181 3 F -0.322174 4 O -0.565932 5 H 0.359710 6 N -0.521612 7 N -0.286203 8 N -0.297210 9 N -0.494804 10 N -0.533506 11 C 0.186423 12 C 0.283630 13 C -0.072186 14 C 0.141932 15 C -0.009334 16 C -0.234411 17 C 0.345354 18 C -0.242887 19 C -0.211538 20 C 0.293086 21 C -0.063203 22 C 0.048632 23 C -0.342392 24 C 0.290511 25 C 0.054922 26 C -0.150704 27 C -0.114152 28 C 0.045680 29 C -0.108372 30 C -0.133444 31 C 0.288204 32 H 0.166219 33 H 0.193039 34 H 0.158759 35 H 0.142924 36 H 0.218239 37 H 0.236803 38 H 0.169948 39 H 0.181653 40 H 0.180464 41 H 0.176461 42 H 0.197582 43 H 0.201535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451533 2 F -0.309181 3 F -0.322174 4 O -0.206222 6 N -0.521612 7 N -0.286203 8 N -0.297210 9 N -0.494804 10 N -0.533506 11 C 0.352642 12 C 0.476669 13 C 0.326930 14 C 0.141932 15 C -0.009334 16 C -0.075652 17 C 0.345354 18 C -0.099963 19 C -0.211538 20 C 0.293086 21 C 0.155036 22 C 0.048632 23 C -0.105589 24 C 0.290511 25 C 0.054922 26 C 0.019245 27 C 0.067501 28 C 0.045680 29 C 0.072093 30 C 0.043016 31 C 0.288204 Electronic spatial extent (au): = 101934.3836 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5036 Y= -11.0355 Z= 8.6845 Tot= 14.0520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.1046 YY= -341.8383 ZZ= -155.4851 XY= -12.3153 XZ= 42.8834 YZ= -27.3865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.0381 YY= -115.6957 ZZ= 70.6576 XY= -12.3153 XZ= 42.8834 YZ= -27.3865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.7243 YYY= -5972.5841 ZZZ= -4908.1038 XYY= -598.3250 XXY= -1401.5735 XXZ= -1137.4702 XZZ= 113.9347 YZZ= -2169.1351 YYZ= -2025.8009 XYZ= 200.4788 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7433.7150 YYYY= -84607.1235 ZZZZ= -108551.3522 XXXY= -8382.1224 XXXZ= -5456.0254 YYYX= -11133.6315 YYYZ= -38212.7437 ZZZX= -549.5004 ZZZY= -50363.5757 XXYY= -12485.0430 XXZZ= -12286.0973 YYZZ= -34956.5425 XXYZ= -8960.7801 YYXZ= -1156.7463 ZZXY= 95.0185 N-N= 2.815090346560D+03 E-N=-9.735028808347D+03 KE= 1.741021705221D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C21H13F2N5O1S1\ JACOL\30-Jun-2023\0\\# APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=dmso)\\isavuconazole_2113413_APFD_dmso_NMR\\0,1\S,0,2.180441,5.33 8168,7.760458\F,0,-0.0635,7.39793,1.230976\F,0,2.938319,10.139871,4.85 7246\O,0,2.663964,5.910689,5.075116\H,0,1.715996,5.731226,5.008321\N,0 ,4.86771,6.189833,1.583763\N,0,4.824662,8.209076,2.604183\N,0,4.672596 ,7.215069,3.507201\N,0,1.848554,7.718614,8.777533\N,0,-0.02927,9.14514 8,16.00073\C,0,4.941009,7.542511,1.470456\C,0,4.689792,6.023167,2.8817 01\C,0,4.373706,7.50623,4.884245\C,0,2.863076,7.304257,5.167258\C,0,2. 032187,8.087059,4.104001\C,0,1.298474,7.379737,3.148425\C,0,0.638302,8 .089918,2.154555\C,0,0.642914,9.487186,2.119256\C,0,1.402614,10.182103 ,3.046656\C,0,2.093676,9.476887,3.996336\C,0,2.496987,7.835108,6.49564 3\C,0,2.162853,7.110114,7.622337\C,0,1.773275,5.494605,9.386474\C,0,1. 638108,6.84237,9.764929\C,0,1.282702,7.313252,11.110459\C,0,1.203808,6 .432587,12.198489\C,0,0.865463,6.899594,13.459689\C,0,0.602393,8.26386 2,13.645601\C,0,0.681063,9.15446,12.564783\C,0,1.01975,8.676974,11.308 899\C,0,0.254086,8.749669,14.944444\H,0,5.092426,8.051179,0.528089\H,0 ,4.57051,5.088874,3.409373\H,0,1.273322,6.296726,3.123528\H,0,0.011994 ,9.984564,1.381548\H,0,2.493635,8.913003,6.617227\H,0,1.635852,4.61603 ,10.003423\H,0,1.414744,5.375672,12.074553\H,0,0.806944,6.216509,14.30 0407\H,0,0.476035,10.209188,12.715596\H,0,1.083193,9.355375,10.465039\ H,0,4.663206,8.536911,5.07618\H,0,4.93743,6.834699,5.535873\\Version=E S64L-G16RevA.03\HF=-1753.591473\RMSD=7.396e-09\Dipole=0.1981212,-4.341 7073,3.4167644\Quadrupole=33.484726,-86.016895,52.5321689,-9.1560959,3 1.8827465,-20.3611589\PG=C01 [X(C21H13F2N5O1S1)]\\@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 24 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 6 minutes 21.6 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:00:40 2023.