Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_dmso_NMR.com Output=isavuconazole_2113413_B3LYP_6311Gdp_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1923.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= 1925. 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; -------------------------------------------- isavuconazole_2113413_B3LYP_6311Gdp_dmso_NMR -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.10921 5.35225 7.70945 F -0.40294 7.46098 1.39956 F 2.90687 10.17849 4.78902 O 2.64967 5.9275 5.01952 H 1.7171 5.7267 4.86992 N 5.32894 6.02681 1.7146 N 4.9632 8.10019 2.53763 N 4.76857 7.16142 3.50572 N 1.84789 7.73951 8.74415 N 0.00296 9.11111 16.00561 C 5.29538 7.371 1.48799 C 4.99129 5.93393 2.99019 C 4.3727 7.53467 4.85002 C 2.84405 7.3301 5.10435 C 1.97086 8.11646 4.07241 C 1.14176 7.42403 3.18071 C 0.39841 8.15446 2.26853 C 0.40846 9.5447 2.22671 C 1.24765 10.25216 3.08905 C 1.99793 9.50917 3.95995 C 2.49249 7.84844 6.45511 C 2.14627 7.13348 7.57648 C 1.70783 5.51497 9.33062 C 1.60906 6.87352 9.726 C 1.26468 7.33632 11.08218 C 1.13139 6.43545 12.14944 C 0.80712 6.88801 13.42014 C 0.60987 8.25833 13.64098 C 0.74145 9.16829 12.58028 C 1.06705 8.70674 11.31506 C 0.27433 8.7294 14.94863 H 5.52656 7.81946 0.53365 H 4.89952 5.02959 3.5698 H 1.08738 6.3446 3.14498 H -0.26798 10.04292 1.53576 H 2.51425 8.92388 6.58524 H 1.55187 4.63806 9.94088 H 1.28484 5.37416 12.00457 H 0.70828 6.18663 14.23833 H 0.58856 10.22603 12.75192 H 1.16836 9.40564 10.49584 H 4.64697 8.5746 4.99821 H 4.91492 6.91185 5.56182 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109215 5.352250 7.709446 2 9 0 -0.402940 7.460978 1.399561 3 9 0 2.906874 10.178486 4.789020 4 8 0 2.649670 5.927500 5.019515 5 1 0 1.717096 5.726703 4.869924 6 7 0 5.328942 6.026806 1.714602 7 7 0 4.963200 8.100193 2.537631 8 7 0 4.768573 7.161424 3.505719 9 7 0 1.847885 7.739512 8.744152 10 7 0 0.002964 9.111115 16.005613 11 6 0 5.295377 7.371000 1.487986 12 6 0 4.991289 5.933931 2.990194 13 6 0 4.372697 7.534667 4.850019 14 6 0 2.844045 7.330097 5.104353 15 6 0 1.970860 8.116465 4.072410 16 6 0 1.141755 7.424032 3.180707 17 6 0 0.398406 8.154458 2.268530 18 6 0 0.408458 9.544704 2.226713 19 6 0 1.247654 10.252157 3.089051 20 6 0 1.997926 9.509169 3.959949 21 6 0 2.492486 7.848435 6.455106 22 6 0 2.146270 7.133478 7.576484 23 6 0 1.707829 5.514974 9.330618 24 6 0 1.609057 6.873517 9.725995 25 6 0 1.264681 7.336317 11.082184 26 6 0 1.131385 6.435446 12.149442 27 6 0 0.807118 6.888012 13.420135 28 6 0 0.609868 8.258332 13.640977 29 6 0 0.741452 9.168290 12.580278 30 6 0 1.067054 8.706735 11.315059 31 6 0 0.274327 8.729402 14.948629 32 1 0 5.526558 7.819460 0.533648 33 1 0 4.899521 5.029591 3.569800 34 1 0 1.087383 6.344603 3.144978 35 1 0 -0.267983 10.042919 1.535755 36 1 0 2.514247 8.923884 6.585244 37 1 0 1.551871 4.638060 9.940882 38 1 0 1.284844 5.374155 12.004567 39 1 0 0.708276 6.186630 14.238330 40 1 0 0.588558 10.226026 12.751920 41 1 0 1.168358 9.405645 10.495844 42 1 0 4.646972 8.574595 4.998210 43 1 0 4.914918 6.911850 5.561818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.111421 0.000000 3 F 5.697166 5.461515 0.000000 4 O 2.803343 4.977354 4.264993 0.000000 5 H 2.890823 4.421050 4.608741 0.965604 0.000000 6 N 6.838115 5.916973 5.705691 4.255680 4.805367 7 N 6.514913 5.522613 3.690058 4.028990 4.648681 8 N 5.293072 5.591975 3.770338 2.881648 3.637443 9 N 2.614944 7.686795 4.765828 4.218906 4.367854 10 N 9.348355 14.704573 11.635460 11.740307 11.764186 11 C 7.275544 5.699713 4.948106 4.642753 5.190887 12 C 5.560220 5.827495 5.059329 3.098607 3.781094 13 C 4.250014 5.892181 3.023597 2.362316 3.212685 14 C 3.352367 4.928035 2.866479 1.418541 1.973789 15 C 4.570345 3.634379 2.375202 2.479790 2.532072 16 C 5.073237 2.357950 3.645454 2.809739 2.462803 17 C 6.354747 1.370466 4.091695 4.194693 3.794758 18 C 7.108418 2.384211 3.634443 5.089886 4.824544 19 C 6.789656 3.656435 2.376622 4.939129 4.885859 20 C 5.599204 4.063844 1.400546 3.791544 3.900509 21 C 2.819788 5.838848 2.894253 2.403252 2.759670 22 C 1.786568 6.690299 4.197684 2.871565 3.080369 23 C 1.678031 8.434687 6.619076 4.432026 4.465726 24 C 2.575050 8.586195 6.081190 4.912105 4.990820 25 C 4.003139 9.825970 7.097791 6.376434 6.433328 26 C 4.673653 10.907145 8.446213 7.307466 7.337353 27 C 6.055245 12.094905 9.472716 8.653785 8.676567 28 C 6.773213 12.309095 9.344537 9.160959 9.196003 29 C 6.337029 11.368068 8.149432 8.444475 8.499762 30 C 5.033797 10.100985 6.938312 7.061352 7.130421 31 C 8.196203 13.625154 10.594706 10.586794 10.614993 32 H 8.322105 6.003104 5.525933 5.654998 6.139619 33 H 5.002658 6.223960 5.654048 2.823073 3.507722 34 H 4.781556 2.552222 4.551053 2.475602 1.937467 35 H 8.109741 2.589050 4.547728 6.130739 5.804045 36 H 3.766225 6.127102 2.225894 3.383514 3.714800 37 H 2.408320 9.205668 7.685964 5.204582 5.189129 38 H 4.373572 10.939360 8.819110 7.138620 7.156414 39 H 6.729424 12.949624 10.490863 9.424580 9.433784 40 H 7.175837 11.726236 8.293650 9.083810 9.145675 41 H 5.007917 9.433614 6.015610 6.654469 6.744383 42 H 4.916759 6.300161 2.375746 3.316139 4.087924 43 H 3.862205 6.775363 3.911569 2.528712 3.479850 6 7 8 9 10 6 N 0.000000 7 N 2.260548 0.000000 8 N 2.193051 1.362483 0.000000 9 N 8.029053 6.953861 6.025428 0.000000 10 N 15.559949 14.387927 13.518864 7.616682 0.000000 11 C 1.363576 1.320537 2.095875 8.041949 15.549892 12 C 1.322789 2.213209 1.349855 6.800672 14.296119 13 C 3.608170 2.452683 1.450231 4.645526 12.084165 14 C 4.400420 3.416420 2.507566 3.795799 11.405316 15 C 4.604633 3.363021 3.010056 4.688538 12.135208 16 C 4.651262 3.933724 3.650809 5.616945 12.985427 17 C 5.398511 4.573041 4.649206 6.648823 13.776031 18 C 6.070340 4.788419 5.130934 6.914310 13.791683 19 C 6.033209 4.329006 4.703521 6.217220 13.026466 20 C 5.316399 3.577856 3.659879 5.103214 12.216233 21 C 5.816889 4.638364 3.788329 2.380568 9.950089 22 C 6.761345 5.853176 4.842353 1.348985 8.919362 23 C 8.448558 7.964011 6.782949 2.304805 7.771380 24 C 8.873381 8.026680 6.982640 1.330790 6.857112 25 C 10.294884 9.341945 8.349292 2.443171 5.383492 26 C 11.254881 10.480510 9.405856 3.716176 4.827276 27 C 12.578079 11.712015 10.680053 4.865497 3.503362 28 C 13.018748 11.927313 11.010063 5.077475 2.585938 29 C 12.205609 10.946175 10.128812 4.240456 3.504505 30 C 10.840410 9.622426 8.779238 2.855658 4.826708 31 C 14.421950 13.282105 12.393425 6.476998 1.156096 32 H 2.155763 2.100507 3.136998 8.997300 16.479083 33 H 2.149558 3.240066 2.136812 6.590150 13.974425 34 H 4.487515 4.298014 3.787940 5.820213 13.199450 35 H 6.891061 5.669499 6.127860 7.857708 14.502361 36 H 6.327616 4.801980 4.203775 2.551011 9.751151 37 H 9.157869 8.856165 7.624032 3.337483 7.693393 38 H 11.075381 10.515915 9.357410 4.067215 5.622851 39 H 13.349901 12.596526 11.516300 5.822039 3.489035 40 H 12.725057 11.313194 10.599837 4.881686 3.488906 41 H 10.287722 8.912810 8.176792 2.511211 5.639366 42 H 4.211697 2.525768 2.058973 4.750193 11.958996 43 H 3.969356 3.249646 2.076354 4.496550 11.748911 11 12 13 14 15 11 C 0.000000 12 C 2.101015 0.000000 13 C 3.490185 2.530605 0.000000 14 C 4.369074 3.321085 1.563110 0.000000 15 C 4.276374 3.880417 2.590750 1.563884 0.000000 16 C 4.485609 4.132264 3.638383 2.570414 1.400719 17 C 5.020297 5.152292 4.779458 3.834399 2.393332 18 C 5.399323 5.884125 5.161121 4.372343 2.808481 19 C 5.220013 5.715912 4.500184 3.892087 2.459919 20 C 4.642796 4.762665 3.214097 2.602678 1.397499 21 C 5.723323 4.681341 2.491977 1.488893 2.453808 22 C 6.858797 5.528752 3.542815 2.576234 3.643565 23 C 8.821690 7.152455 5.590747 4.737824 5.872452 24 C 9.038874 7.595613 5.643578 4.805542 5.799900 25 C 10.406553 9.018570 6.966993 6.182952 7.088318 26 C 11.483934 9.951995 8.062008 7.305264 8.292707 27 C 12.757505 11.278352 9.304752 8.573024 9.499650 28 C 13.055135 11.748994 9.589761 8.872830 9.665914 29 C 12.124662 10.976880 8.695491 7.980558 8.660346 30 C 10.781200 9.612047 7.355118 6.604975 7.322653 31 C 14.430700 13.155552 10.963848 10.269921 11.024793 32 H 1.079501 3.142666 4.477004 5.322283 5.025339 33 H 3.157982 1.078052 2.862151 3.445600 4.284678 34 H 4.637491 3.928497 3.888021 2.810020 2.186357 35 H 6.171905 6.830748 6.229894 5.457015 3.893361 36 H 6.010672 5.291497 2.897372 2.200446 2.694723 37 H 9.640241 7.862629 6.501098 5.684082 6.834751 38 H 11.431108 9.762684 8.086421 7.339603 8.420807 39 H 13.602040 12.038630 10.167869 9.449792 10.424218 40 H 12.537206 11.536785 9.165324 8.482860 9.038523 41 H 10.115017 9.110564 6.756011 6.015314 6.600492 42 H 3.767060 3.335234 1.085651 2.193305 2.868547 43 H 4.117241 2.752346 1.090212 2.161647 3.512394 16 17 18 19 20 16 C 0.000000 17 C 1.384975 0.000000 18 C 2.438253 1.390911 0.000000 19 C 2.831591 2.407243 1.395839 0.000000 20 C 2.384962 2.693437 2.351973 1.368723 0.000000 21 C 3.567391 4.691081 5.009971 4.319469 3.037834 22 C 4.518443 5.680828 6.119971 5.538116 4.329577 23 C 6.464236 7.652095 8.269979 7.849192 6.699391 24 C 6.585001 7.662915 8.050833 7.456195 6.351785 25 C 7.902920 8.893834 9.166758 8.508383 7.482324 26 C 9.023060 10.056077 10.423563 9.832166 8.790134 27 C 10.258908 11.230727 11.511283 10.873952 9.888559 28 C 10.506960 11.374887 11.488287 10.757567 9.859696 29 C 9.568417 10.367144 10.365755 9.566316 8.718085 30 C 8.235204 9.088002 9.150627 8.371867 7.457082 31 C 11.871833 12.693733 12.748720 11.996489 11.150333 32 H 5.137099 5.424019 5.660202 5.545910 5.200567 33 H 4.472756 5.631885 6.508439 6.390810 5.351457 34 H 1.081388 2.125659 3.397763 3.911239 3.392307 35 H 3.398794 2.132444 1.087756 2.180290 3.360945 36 H 3.965370 4.868554 4.880221 3.948662 2.738854 37 H 7.323237 8.518246 9.213629 8.863308 7.726463 38 H 9.059966 10.163969 10.666206 10.162810 9.073186 39 H 11.135084 12.134434 12.475796 11.879641 10.878767 40 H 9.988259 10.687798 10.548773 9.685356 8.933026 41 H 7.578834 8.357451 8.305138 7.455431 6.589144 42 H 4.112622 5.067345 5.156288 4.244345 2.994805 43 H 4.490966 5.726142 6.193789 5.542658 4.221480 21 22 23 24 25 21 C 0.000000 22 C 1.374233 0.000000 23 C 3.785406 2.426679 0.000000 24 C 3.525568 2.230824 1.418350 0.000000 25 C 4.814522 3.620535 2.565473 1.473780 0.000000 26 C 6.022840 4.735946 3.020815 2.508620 1.402988 27 C 7.230111 6.000153 4.406888 3.780210 2.424120 28 C 7.439691 6.356406 5.225967 4.271203 2.797555 29 C 6.505833 5.581391 4.984064 3.763729 2.423671 30 C 5.136894 4.197236 3.812602 2.485876 1.404042 31 C 8.822486 7.771722 6.629444 5.701028 4.227397 32 H 6.653578 7.842095 9.863064 10.036975 11.387214 33 H 4.697307 5.297192 6.603750 7.219831 8.658462 34 H 3.897791 4.624047 6.271792 6.622815 8.000886 35 H 6.052765 7.126280 9.228543 8.980447 10.040372 36 H 1.083513 2.079307 4.450624 3.858457 4.929934 37 H 4.831345 3.488667 1.079687 2.246489 2.943746 38 H 6.194916 4.842023 2.710858 2.746833 2.168243 39 H 8.156199 6.880737 5.053302 4.652353 3.404794 40 H 6.994837 6.226994 5.928919 4.630006 3.405228 41 H 4.528331 3.826450 4.097085 2.683012 2.152949 42 H 2.700308 3.870120 6.063794 5.871503 7.070217 43 H 2.746513 3.431240 5.142036 5.317006 6.631655 26 27 28 29 30 26 C 0.000000 27 C 1.387309 0.000000 28 C 2.412378 1.401947 0.000000 29 C 2.793941 2.430913 1.403717 0.000000 30 C 2.420555 2.794041 2.412463 1.385579 0.000000 31 C 3.719171 2.451709 1.429842 2.453551 3.719108 32 H 12.496388 13.755081 14.006017 13.032186 11.700994 33 H 9.475523 10.827308 11.412909 10.752073 9.391391 34 H 9.005030 10.293332 10.679718 9.854834 8.504722 35 H 11.297010 12.342924 12.267509 11.124991 9.960045 36 H 6.250194 7.333130 7.338459 6.256434 4.951027 37 H 2.878392 4.209768 5.261601 5.305297 4.321750 38 H 1.082071 2.126927 3.384067 3.875846 3.410124 39 H 2.145783 1.082197 2.158347 3.411823 3.876231 40 H 3.876356 3.411249 2.159328 1.082425 2.145174 41 H 3.399682 3.875622 3.394127 2.140900 1.081596 42 H 8.250784 9.408393 9.544404 8.549463 7.261946 43 H 7.611759 8.867228 9.253069 8.471607 7.150346 31 32 33 34 35 31 C 0.000000 32 H 15.368982 0.000000 33 H 12.828046 4.170703 0.000000 34 H 12.069569 5.357287 4.054889 0.000000 35 H 13.487943 6.286867 7.481570 4.254898 0.000000 36 H 8.660328 6.849495 5.472472 4.530349 5.872851 37 H 6.591565 10.696518 7.207686 7.022275 10.157289 38 H 4.576716 12.472114 9.183132 8.914767 11.567396 39 H 2.675542 14.618491 11.520538 11.100952 13.310877 40 H 2.676594 13.396327 11.397310 10.373409 11.250313 41 H 4.591720 10.988869 9.002306 7.963151 9.096834 42 H 10.869905 4.612615 3.830299 4.591079 6.188809 43 H 10.627831 5.145906 2.740670 4.562117 7.271536 36 37 38 39 40 36 H 0.000000 37 H 5.527636 0.000000 38 H 6.594018 2.207246 0.000000 39 H 8.326092 4.645189 2.445863 0.000000 40 H 6.590277 6.328923 4.958226 4.305864 0.000000 41 H 4.163689 4.815073 4.306127 4.957815 2.469630 42 H 2.681268 7.036048 8.404508 10.324511 8.906064 43 H 3.295285 5.971299 7.553208 9.669728 9.022124 41 42 43 41 H 0.000000 42 H 6.558611 0.000000 43 H 6.678348 1.775998 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): 0.3068421 0.0580135 0.0547724 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 2788.5653425592 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. ------------------------------------------------------------------------------ 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= 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= 37871427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 952 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2149 1828. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.01041 SCF Done: E(RB3LYP) = -1754.75116739 A.U. after 20 cycles NFock= 20 Conv=0.31D-08 -V/T= 2.0076 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 0.30023782D-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= 1.63D+03 1.37D+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= 3.67D+01 5.09D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.39D-01 2.91D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 9.92D-03 5.39D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.05D-04 3.79D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 4.92D-07 3.22D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 3.33D-09 2.19D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 1.91D-11 1.14D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 8.07D-14 6.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 165.9150 Anisotropy = 399.6430 XX= 403.2023 YX= -36.4286 ZX= 111.0454 XY= 11.4437 YY= 45.0610 ZY= -70.6490 XZ= 94.0657 YZ= -24.5178 ZZ= 49.4817 Eigenvalues: -11.2714 76.6728 432.3437 2 F Isotropic = 295.4613 Anisotropy = 54.2818 XX= 329.1969 YX= 11.0069 ZX= 6.5182 XY= 13.0270 YY= 253.2642 ZY= 24.0802 XZ= -11.7055 YZ= 45.4805 ZZ= 303.9227 Eigenvalues: 234.0802 320.6545 331.6492 3 F Isotropic = 291.5736 Anisotropy = 87.2119 XX= 312.8983 YX= -21.6165 ZX= -18.0602 XY= 29.8247 YY= 267.5216 ZY= 31.2497 XZ= -46.9928 YZ= 69.3941 ZZ= 294.3008 Eigenvalues: 222.6013 302.4046 349.7148 4 O Isotropic = 269.0024 Anisotropy = 71.4297 XX= 307.2172 YX= 18.9528 ZX= 23.2800 XY= 2.3649 YY= 248.7811 ZY= -12.2427 XZ= 25.0914 YZ= -14.9666 ZZ= 251.0090 Eigenvalues: 228.4764 261.9087 316.6222 5 H Isotropic = 29.3739 Anisotropy = 15.4498 XX= 35.4570 YX= 7.5648 ZX= 4.0707 XY= 4.5462 YY= 27.6108 ZY= -0.9818 XZ= 5.1556 YZ= -0.9138 ZZ= 25.0538 Eigenvalues: 21.2791 27.1688 39.6737 6 N Isotropic = 5.0210 Anisotropy = 335.7028 XX= 206.5162 YX= 10.9608 ZX= 79.9387 XY= 14.3130 YY= -105.8848 ZY= 40.6234 XZ= 79.5470 YZ= 65.0334 ZZ= -85.5684 Eigenvalues: -154.8114 -58.9485 228.8228 7 N Isotropic = -37.8682 Anisotropy = 290.5602 XX= 132.5077 YX= -1.6461 ZX= 88.0703 XY= -4.9308 YY= -95.2073 ZY= 82.1754 XZ= 77.1066 YZ= 61.2088 ZZ= -150.9049 Eigenvalues: -214.5727 -54.8705 155.8386 8 N Isotropic = 46.1054 Anisotropy = 131.2852 XX= 120.1682 YX= 9.6272 ZX= 49.5745 XY= 6.4199 YY= 62.3186 ZY= -9.9571 XZ= 47.4600 YZ= -19.9863 ZZ= -44.1707 Eigenvalues: -59.6738 64.3610 133.6288 9 N Isotropic = -96.3331 Anisotropy = 477.1947 XX= 183.0786 YX= -4.9593 ZX= 157.3730 XY= -3.8191 YY= -73.5977 ZY= 19.6312 XZ= 152.3849 YZ= 44.9050 ZZ= -398.4803 Eigenvalues: -440.0150 -70.7810 221.7966 10 N Isotropic = -0.0014 Anisotropy = 366.4672 XX= -111.4407 YX= -29.3321 ZX= -80.6957 XY= -29.6995 YY= -73.5051 ZY= 107.0383 XZ= -80.5858 YZ= 107.2478 ZZ= 184.9416 Eigenvalues: -132.1764 -112.1379 244.3101 11 C Isotropic = 47.5056 Anisotropy = 108.9344 XX= 113.3334 YX= -6.7770 ZX= 28.0114 XY= -3.9939 YY= 26.7736 ZY= 36.2885 XZ= 27.8105 YZ= 41.0532 ZZ= 2.4098 Eigenvalues: -30.5943 52.9825 120.1285 12 C Isotropic = 51.8332 Anisotropy = 110.6497 XX= 119.1994 YX= 4.2211 ZX= 24.8608 XY= 4.1925 YY= -9.9682 ZY= 16.8633 XZ= 17.2013 YZ= 29.1878 ZZ= 46.2684 Eigenvalues: -18.2667 48.1666 125.5997 13 C Isotropic = 134.9114 Anisotropy = 32.1635 XX= 140.5725 YX= -0.8635 ZX= -16.8086 XY= 1.3911 YY= 121.6991 ZY= 6.6609 XZ= -11.2944 YZ= 7.6380 ZZ= 142.4625 Eigenvalues: 118.2225 130.1580 156.3538 14 C Isotropic = 101.5845 Anisotropy = 13.1877 XX= 99.4701 YX= 0.7358 ZX= 2.3655 XY= -6.7699 YY= 104.4409 ZY= 0.5000 XZ= 7.5733 YZ= 14.4282 ZZ= 100.8426 Eigenvalues: 91.0138 103.3634 110.3763 15 C Isotropic = 80.0638 Anisotropy = 107.5497 XX= 101.0646 YX= 27.6959 ZX= -54.7686 XY= 25.7152 YY= 53.6252 ZY= 24.5848 XZ= -58.9891 YZ= 6.6337 ZZ= 85.5015 Eigenvalues: 13.8626 74.5651 151.7635 16 C Isotropic = 89.8742 Anisotropy = 126.0292 XX= 136.4684 YX= -26.4005 ZX= -43.7423 XY= -9.1810 YY= 18.9929 ZY= -2.6994 XZ= -49.0395 YZ= -5.2794 ZZ= 114.1614 Eigenvalues: 14.9615 80.7675 173.8937 17 C Isotropic = 36.1939 Anisotropy = 74.5881 XX= 49.4046 YX= -24.2439 ZX= -39.5217 XY= -39.2492 YY= 23.2824 ZY= -39.5936 XZ= -45.7093 YZ= -28.1442 ZZ= 35.8949 Eigenvalues: -36.4937 59.1561 85.9193 18 C Isotropic = 71.2723 Anisotropy = 120.9045 XX= 85.6980 YX= 30.1145 ZX= -69.2409 XY= 24.1946 YY= 34.8745 ZY= 21.7042 XZ= -54.5884 YZ= 11.8374 ZZ= 93.2444 Eigenvalues: -0.4499 62.3915 151.8753 19 C Isotropic = -22.8349 Anisotropy = 237.5268 XX= -42.2320 YX= -6.8957 ZX= -168.8182 XY= 11.7428 YY= -1.0424 ZY= 6.0731 XZ= -169.1749 YZ= 4.7554 ZZ= -25.2303 Eigenvalues: -203.0904 -0.9305 135.5163 20 C Isotropic = 35.8327 Anisotropy = 56.6821 XX= 53.9110 YX= -34.9297 ZX= -20.1383 XY= -36.1396 YY= 1.4770 ZY= -27.8881 XZ= -20.8770 YZ= -43.6950 ZZ= 52.1101 Eigenvalues: -35.7813 69.6587 73.6208 21 C Isotropic = 25.1995 Anisotropy = 175.5390 XX= 123.7221 YX= -3.8263 ZX= 53.7906 XY= -15.1804 YY= -54.7926 ZY= 9.9545 XZ= 45.7520 YZ= 5.2384 ZZ= 6.6691 Eigenvalues: -57.3611 -9.2659 142.2256 22 C Isotropic = 30.3283 Anisotropy = 89.3639 XX= 83.6454 YX= -1.0005 ZX= 22.8408 XY= 4.2105 YY= -6.2337 ZY= -22.2815 XZ= 20.4921 YZ= -11.3707 ZZ= 13.5732 Eigenvalues: -17.4396 18.5203 89.9042 23 C Isotropic = 43.7276 Anisotropy = 157.7245 XX= 140.2850 YX= -28.9444 ZX= 31.4517 XY= -10.5198 YY= -50.0697 ZY= 37.6460 XZ= 26.4979 YZ= 16.2583 ZZ= 40.9675 Eigenvalues: -61.0719 43.3775 148.8773 24 C Isotropic = 32.7208 Anisotropy = 108.1602 XX= 96.9713 YX= 1.2445 ZX= 30.6101 XY= -2.6083 YY= 13.0188 ZY= 10.5585 XZ= 29.8409 YZ= -16.9458 ZZ= -11.8277 Eigenvalues: -19.9198 13.2546 104.8276 25 C Isotropic = 61.5285 Anisotropy = 167.8838 XX= 162.2642 YX= 21.1768 ZX= 40.7794 XY= 18.2727 YY= 32.3146 ZY= -17.2479 XZ= 41.6747 YZ= -12.3558 ZZ= -9.9933 Eigenvalues: -25.5951 36.7296 173.4511 26 C Isotropic = 68.6109 Anisotropy = 166.9374 XX= 171.8892 YX= 24.7423 ZX= 23.8952 XY= 23.2094 YY= -19.5043 ZY= -1.5069 XZ= 27.6477 YZ= -3.5415 ZZ= 53.4477 Eigenvalues: -22.9003 48.8304 179.9025 27 C Isotropic = 62.4265 Anisotropy = 173.5051 XX= 169.9397 YX= 8.5168 ZX= 33.4325 XY= 10.9412 YY= 12.9573 ZY= 34.3579 XZ= 32.1725 YZ= 47.6152 ZZ= 4.3825 Eigenvalues: -34.1846 43.3675 178.0966 28 C Isotropic = 81.5608 Anisotropy = 134.8174 XX= 161.5404 YX= 15.3897 ZX= 37.8086 XY= 16.0951 YY= 73.1681 ZY= -24.8964 XZ= 37.9305 YZ= -25.8462 ZZ= 9.9741 Eigenvalues: -8.7982 82.0416 171.4391 29 C Isotropic = 61.9993 Anisotropy = 173.8865 XX= 168.8315 YX= 26.4780 ZX= 28.3871 XY= 23.2806 YY= -29.8758 ZY= -1.7719 XZ= 30.1265 YZ= -15.0482 ZZ= 47.0424 Eigenvalues: -34.7670 42.8414 177.9237 30 C Isotropic = 68.3045 Anisotropy = 170.5888 XX= 173.5871 YX= 13.2777 ZX= 32.1924 XY= 11.1223 YY= 11.2296 ZY= 36.0317 XZ= 30.6916 YZ= 38.8634 ZZ= 20.0967 Eigenvalues: -22.8013 45.6843 182.0303 31 C Isotropic = 81.2121 Anisotropy = 308.5238 XX= -11.2264 YX= -24.6939 ZX= -67.6669 XY= -24.7757 YY= 18.0517 ZY= 90.7383 XZ= -67.5516 YZ= 90.6170 ZZ= 236.8110 Eigenvalues: -28.6186 -14.6398 286.8946 32 H Isotropic = 24.0943 Anisotropy = 4.1565 XX= 22.5501 YX= -0.6102 ZX= -2.2004 XY= -0.5030 YY= 24.4441 ZY= 0.5201 XZ= -2.3929 YZ= 0.7117 ZZ= 25.2888 Eigenvalues: 21.2351 24.1826 26.8653 33 H Isotropic = 23.2433 Anisotropy = 7.4050 XX= 22.0083 YX= -3.1170 ZX= -2.5875 XY= -2.3785 YY= 24.9148 ZY= 2.5159 XZ= -2.3017 YZ= 1.3053 ZZ= 22.8069 Eigenvalues: 19.7010 21.8490 28.1800 34 H Isotropic = 25.6140 Anisotropy = 9.4172 XX= 26.4754 YX= -0.5443 ZX= 4.6191 XY= -0.1059 YY= 23.2943 ZY= -1.1905 XZ= 5.4067 YZ= -0.6970 ZZ= 27.0724 Eigenvalues: 21.6446 23.3053 31.8922 35 H Isotropic = 24.0387 Anisotropy = 4.8612 XX= 22.1825 YX= -0.8084 ZX= 1.4167 XY= 0.9809 YY= 27.2619 ZY= 0.8732 XZ= 1.5810 YZ= -1.4433 ZZ= 22.6718 Eigenvalues: 20.8986 23.9381 27.2795 36 H Isotropic = 22.6705 Anisotropy = 12.7322 XX= 17.9200 YX= -0.1649 ZX= -4.3686 XY= 0.0370 YY= 19.6519 ZY= -2.0675 XZ= -1.4703 YZ= 0.1791 ZZ= 30.4396 Eigenvalues: 17.2423 19.6105 31.1586 37 H Isotropic = 22.5152 Anisotropy = 9.8207 XX= 18.3163 YX= -1.0406 ZX= -1.5432 XY= -0.6669 YY= 20.8599 ZY= 2.0109 XZ= -2.2825 YZ= 1.0718 ZZ= 28.3693 Eigenvalues: 17.8503 20.6329 29.0623 38 H Isotropic = 23.5375 Anisotropy = 8.6091 XX= 18.4531 YX= -0.4543 ZX= -1.7929 XY= -0.2685 YY= 23.2572 ZY= 0.0578 XZ= -2.2347 YZ= -0.2360 ZZ= 28.9021 Eigenvalues: 18.0519 23.2836 29.2769 39 H Isotropic = 23.7613 Anisotropy = 6.4021 XX= 20.2381 YX= -1.1372 ZX= -1.3377 XY= -0.9933 YY= 26.2521 ZY= 1.6827 XZ= -1.3161 YZ= 2.3865 ZZ= 24.7936 Eigenvalues: 19.8345 23.4200 28.0294 40 H Isotropic = 23.7667 Anisotropy = 6.8553 XX= 20.1137 YX= 0.0054 ZX= -1.7366 XY= -0.1694 YY= 23.4583 ZY= -0.8134 XZ= -1.5240 YZ= -1.5796 ZZ= 27.7281 Eigenvalues: 19.7503 23.2129 28.3369 41 H Isotropic = 23.0770 Anisotropy = 8.5295 XX= 17.7322 YX= -1.5446 ZX= -2.9658 XY= -1.2435 YY= 25.0785 ZY= 2.6379 XZ= -2.2273 YZ= 1.6358 ZZ= 26.4204 Eigenvalues: 16.9359 23.5319 28.7633 42 H Isotropic = 26.4411 Anisotropy = 5.7117 XX= 25.5309 YX= 2.0949 ZX= -0.2377 XY= 0.9534 YY= 29.2539 ZY= 1.1244 XZ= -1.0160 YZ= 2.6442 ZZ= 24.5385 Eigenvalues: 23.2833 25.7910 30.2489 43 H Isotropic = 27.2552 Anisotropy = 4.6583 XX= 27.9481 YX= -2.0306 ZX= 1.1218 XY= -1.1671 YY= 24.4950 ZY= -0.5524 XZ= 0.9267 YZ= -1.4958 ZZ= 29.3224 Eigenvalues: 23.8032 27.6017 30.3607 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 -- -88.96105 -24.70003 -24.69296 -19.19060 -14.43058 Alpha occ. eigenvalues -- -14.37562 -14.36435 -14.34796 -14.33205 -10.30152 Alpha occ. eigenvalues -- -10.29003 -10.27351 -10.27110 -10.26837 -10.25905 Alpha occ. eigenvalues -- -10.25831 -10.25737 -10.25294 -10.24717 -10.24355 Alpha occ. eigenvalues -- -10.23883 -10.23482 -10.22342 -10.22310 -10.22268 Alpha occ. eigenvalues -- -10.21986 -10.21553 -10.20170 -10.19141 -10.16114 Alpha occ. eigenvalues -- -8.02106 -5.98449 -5.98084 -5.97924 -1.20587 Alpha occ. eigenvalues -- -1.19234 -1.08541 -1.06956 -1.00636 -0.92337 Alpha occ. eigenvalues -- -0.91204 -0.89004 -0.86736 -0.85162 -0.84644 Alpha occ. eigenvalues -- -0.83947 -0.80884 -0.77691 -0.77588 -0.74757 Alpha occ. eigenvalues -- -0.73552 -0.72200 -0.67446 -0.66482 -0.63696 Alpha occ. eigenvalues -- -0.63414 -0.61788 -0.60719 -0.60361 -0.59556 Alpha occ. eigenvalues -- -0.58349 -0.57103 -0.55202 -0.54775 -0.53176 Alpha occ. eigenvalues -- -0.51865 -0.51333 -0.50346 -0.49530 -0.49108 Alpha occ. eigenvalues -- -0.48223 -0.47155 -0.46348 -0.45894 -0.45618 Alpha occ. eigenvalues -- -0.45128 -0.44686 -0.44005 -0.43576 -0.43343 Alpha occ. eigenvalues -- -0.42751 -0.42411 -0.41922 -0.41389 -0.41300 Alpha occ. eigenvalues -- -0.40544 -0.39220 -0.38432 -0.37697 -0.37468 Alpha occ. eigenvalues -- -0.37238 -0.36715 -0.35618 -0.34529 -0.34504 Alpha occ. eigenvalues -- -0.33590 -0.32919 -0.32432 -0.31758 -0.31289 Alpha occ. eigenvalues -- -0.29529 -0.28526 -0.28044 -0.27353 -0.26134 Alpha occ. eigenvalues -- -0.25285 -0.23258 -0.18768 Alpha virt. eigenvalues -- -0.15766 -0.07791 -0.02893 -0.01989 -0.00280 Alpha virt. eigenvalues -- -0.00044 0.00252 0.01420 0.02586 0.02953 Alpha virt. eigenvalues -- 0.04602 0.05882 0.07797 0.09398 0.09433 Alpha virt. eigenvalues -- 0.10207 0.11305 0.11984 0.12907 0.13177 Alpha virt. eigenvalues -- 0.14161 0.14578 0.14738 0.15899 0.16130 Alpha virt. eigenvalues -- 0.16693 0.16796 0.16991 0.17689 0.18165 Alpha virt. eigenvalues -- 0.19281 0.19788 0.20072 0.20957 0.21301 Alpha virt. eigenvalues -- 0.22368 0.23220 0.23933 0.24813 0.25638 Alpha virt. eigenvalues -- 0.26548 0.28045 0.28841 0.29540 0.30032 Alpha virt. eigenvalues -- 0.31514 0.31918 0.33592 0.33833 0.34251 Alpha virt. eigenvalues -- 0.35512 0.36521 0.37791 0.38891 0.39183 Alpha virt. eigenvalues -- 0.40363 0.41916 0.43380 0.44315 0.46115 Alpha virt. eigenvalues -- 0.46880 0.47514 0.47905 0.48347 0.49039 Alpha virt. eigenvalues -- 0.49403 0.50285 0.51055 0.52367 0.52601 Alpha virt. eigenvalues -- 0.52980 0.53204 0.53694 0.53890 0.54504 Alpha virt. eigenvalues -- 0.54952 0.55321 0.55988 0.56666 0.56793 Alpha virt. eigenvalues -- 0.57304 0.57886 0.58536 0.58752 0.59035 Alpha virt. eigenvalues -- 0.59290 0.60305 0.60578 0.60934 0.61120 Alpha virt. eigenvalues -- 0.62498 0.62827 0.63726 0.64213 0.64588 Alpha virt. eigenvalues -- 0.65048 0.65250 0.65566 0.65973 0.66829 Alpha virt. eigenvalues -- 0.68444 0.68962 0.69341 0.70185 0.70798 Alpha virt. eigenvalues -- 0.71171 0.71614 0.72819 0.73457 0.74518 Alpha virt. eigenvalues -- 0.74807 0.75979 0.76268 0.76498 0.77225 Alpha virt. eigenvalues -- 0.77802 0.78253 0.78517 0.79122 0.79183 Alpha virt. eigenvalues -- 0.80637 0.81019 0.81821 0.82205 0.82340 Alpha virt. eigenvalues -- 0.82673 0.83430 0.84461 0.84917 0.85353 Alpha virt. eigenvalues -- 0.85760 0.86598 0.86623 0.87323 0.87713 Alpha virt. eigenvalues -- 0.88684 0.88857 0.89055 0.90254 0.91567 Alpha virt. eigenvalues -- 0.91879 0.92569 0.93432 0.93649 0.95157 Alpha virt. eigenvalues -- 0.96359 0.96784 0.97755 0.98303 0.99569 Alpha virt. eigenvalues -- 1.00527 1.01783 1.02966 1.04501 1.05335 Alpha virt. eigenvalues -- 1.06922 1.08272 1.10371 1.10497 1.11884 Alpha virt. eigenvalues -- 1.12518 1.13892 1.14958 1.15491 1.17530 Alpha virt. eigenvalues -- 1.18494 1.19394 1.21127 1.21572 1.21771 Alpha virt. eigenvalues -- 1.22845 1.23360 1.24509 1.24687 1.26185 Alpha virt. eigenvalues -- 1.27039 1.28682 1.29333 1.30283 1.30831 Alpha virt. eigenvalues -- 1.31244 1.31666 1.34079 1.34647 1.35069 Alpha virt. eigenvalues -- 1.36091 1.36424 1.37071 1.37239 1.37641 Alpha virt. eigenvalues -- 1.38966 1.39406 1.40080 1.41145 1.41708 Alpha virt. eigenvalues -- 1.42354 1.43391 1.44568 1.45546 1.46504 Alpha virt. eigenvalues -- 1.46528 1.47742 1.48453 1.49214 1.50212 Alpha virt. eigenvalues -- 1.50387 1.51499 1.52397 1.53494 1.53877 Alpha virt. eigenvalues -- 1.55950 1.57819 1.61247 1.62083 1.63610 Alpha virt. eigenvalues -- 1.64970 1.65875 1.67356 1.69563 1.70918 Alpha virt. eigenvalues -- 1.72167 1.73802 1.74427 1.75795 1.76185 Alpha virt. eigenvalues -- 1.77083 1.77939 1.78547 1.79347 1.79890 Alpha virt. eigenvalues -- 1.80639 1.81147 1.82311 1.82909 1.83968 Alpha virt. eigenvalues -- 1.84408 1.85839 1.86926 1.87266 1.87773 Alpha virt. eigenvalues -- 1.88558 1.90539 1.90762 1.91357 1.91509 Alpha virt. eigenvalues -- 1.92082 1.92939 1.93815 1.94373 1.95074 Alpha virt. eigenvalues -- 1.95842 1.95870 1.96333 1.97161 1.98247 Alpha virt. eigenvalues -- 1.99470 2.00406 2.01652 2.01815 2.02458 Alpha virt. eigenvalues -- 2.03506 2.04043 2.05528 2.05686 2.06279 Alpha virt. eigenvalues -- 2.07768 2.08427 2.09012 2.09972 2.10587 Alpha virt. eigenvalues -- 2.11186 2.12163 2.13288 2.14801 2.16078 Alpha virt. eigenvalues -- 2.17966 2.19157 2.20861 2.21683 2.23278 Alpha virt. eigenvalues -- 2.23786 2.25182 2.25979 2.26743 2.27039 Alpha virt. eigenvalues -- 2.27448 2.28814 2.29178 2.29657 2.30141 Alpha virt. eigenvalues -- 2.30560 2.31883 2.33510 2.34149 2.35821 Alpha virt. eigenvalues -- 2.36002 2.37624 2.39120 2.39291 2.39715 Alpha virt. eigenvalues -- 2.41042 2.41813 2.42568 2.43270 2.44090 Alpha virt. eigenvalues -- 2.46381 2.46560 2.46975 2.47777 2.48319 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0.511977 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000225 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.006484 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006618 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000206 -0.000000 -0.000000 0.000000 -0.000000 0.000075 42 H 0.000000 -0.000019 -0.000091 0.000003 0.000000 0.000633 43 H -0.000000 0.000006 0.001395 -0.000007 -0.000000 0.000079 37 38 39 40 41 42 1 S -0.028780 0.000034 -0.000000 -0.000000 0.000091 -0.000031 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 0.013910 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002999 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000205 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000191 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004324 8 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.027381 9 N 0.004256 -0.000002 0.000001 -0.000003 0.015490 0.000004 10 N 0.000000 -0.000001 0.000576 0.000569 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000013 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.004108 13 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.363383 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.027844 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006859 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000026 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000010 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 0.000103 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001680 21 C -0.000095 0.000000 0.000000 -0.000000 -0.000038 -0.000328 22 C 0.002498 -0.000002 -0.000000 0.000000 -0.000272 0.000123 23 C 0.356489 0.004853 0.000007 0.000001 0.000526 0.000000 24 C -0.006276 -0.012062 -0.000186 -0.000179 -0.012527 -0.000000 25 C -0.005790 -0.035882 0.003007 0.003169 -0.040908 -0.000000 26 C 0.002535 0.368088 -0.029530 0.000548 0.004876 0.000000 27 C 0.000106 -0.031994 0.375033 0.004388 0.000506 -0.000000 28 C 0.000000 0.003636 -0.040817 -0.041622 0.003860 0.000000 29 C 0.000002 0.000569 0.004282 0.375697 -0.035932 0.000000 30 C -0.000206 0.004825 0.000625 -0.029949 0.373295 0.000000 31 C 0.000000 -0.000225 -0.006484 -0.006618 -0.000206 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 -0.000091 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000633 37 H 0.468316 0.002258 -0.000002 0.000000 -0.000009 0.000000 38 H 0.002258 0.570884 -0.005025 0.000016 -0.000137 0.000000 39 H -0.000002 -0.005025 0.558104 -0.000140 0.000015 0.000000 40 H 0.000000 0.000016 -0.000140 0.559855 -0.005003 0.000000 41 H -0.000009 -0.000137 0.000015 -0.005003 0.560440 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.528276 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.020821 43 1 S 0.001140 2 F -0.000000 3 F 0.000154 4 O -0.001586 5 H -0.000263 6 N 0.000137 7 N 0.002709 8 N -0.035280 9 N -0.000034 10 N 0.000000 11 C -0.000230 12 C -0.001183 13 C 0.378375 14 C -0.036667 15 C 0.005338 16 C -0.000011 17 C 0.000000 18 C -0.000000 19 C 0.000001 20 C 0.000039 21 C -0.002753 22 C 0.001313 23 C -0.000005 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 0.000006 33 H 0.001395 34 H -0.000007 35 H -0.000000 36 H 0.000079 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.020821 43 H 0.540992 Mulliken charges: 1 1 S 0.419512 2 F -0.321559 3 F -0.335782 4 O -0.570580 5 H 0.345935 6 N -0.504930 7 N -0.296837 8 N -0.267909 9 N -0.484741 10 N -0.521926 11 C 0.213338 12 C 0.290744 13 C -0.024151 14 C 0.183535 15 C 0.035892 16 C -0.211739 17 C 0.342840 18 C -0.198746 19 C -0.227124 20 C 0.266758 21 C -0.050263 22 C 0.089055 23 C -0.284332 24 C 0.290290 25 C 0.100466 26 C -0.127316 27 C -0.088924 28 C 0.102219 29 C -0.083053 30 C -0.109792 31 C 0.258523 32 H 0.133437 33 H 0.158850 34 H 0.116179 35 H 0.098330 36 H 0.181922 37 H 0.204699 38 H 0.130165 39 H 0.140533 40 H 0.139271 41 H 0.135859 42 H 0.164186 43 H 0.167166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.419512 2 F -0.321559 3 F -0.335782 4 O -0.224645 6 N -0.504930 7 N -0.296837 8 N -0.267909 9 N -0.484741 10 N -0.521926 11 C 0.346775 12 C 0.449594 13 C 0.307201 14 C 0.183535 15 C 0.035892 16 C -0.095560 17 C 0.342840 18 C -0.100416 19 C -0.227124 20 C 0.266758 21 C 0.131660 22 C 0.089055 23 C -0.079633 24 C 0.290290 25 C 0.100466 26 C 0.002849 27 C 0.051610 28 C 0.102219 29 C 0.056218 30 C 0.026067 31 C 0.258523 Electronic spatial extent (au): = 102043.7656 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4285 Y= -11.5398 Z= 9.8612 Tot= 15.1853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.7036 YY= -352.8530 ZZ= -139.6910 XY= -11.2770 XZ= 42.7479 YZ= -19.3997 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.7122 YY= -127.4371 ZZ= 85.7249 XY= -11.2770 XZ= 42.7479 YZ= -19.3997 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1160.5020 YYY= -6141.2066 ZZZ= -4744.8650 XYY= -586.6971 XXY= -1406.9941 XXZ= -1137.1881 XZZ= 115.4875 YZZ= -2040.3809 YYZ= -1982.8026 XYZ= 206.9678 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7951.8305 YYYY= -86891.2157 ZZZZ= -106799.2310 XXXY= -8369.4480 XXXZ= -5429.4174 YYYX= -11009.4585 YYYZ= -38137.9303 ZZZX= -593.5578 ZZZY= -48845.8452 XXYY= -12529.0658 XXZZ= -12232.6635 YYZZ= -33921.5252 XXYZ= -8939.1418 YYXZ= -1060.9620 ZZXY= 199.9301 N-N= 2.788565342559D+03 E-N=-9.682805356198D+03 KE= 1.741496007029D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\30-Jun-2023\0\\# B3LYP/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, s olvent=dmso)\\isavuconazole_2113413_B3LYP_6311Gdp_dmso_NMR\\0,1\S,0,2. 109215,5.35225,7.709446\F,0,-0.40294,7.460978,1.399561\F,0,2.906874,10 .178486,4.78902\O,0,2.64967,5.9275,5.019515\H,0,1.717096,5.726703,4.86 9924\N,0,5.328942,6.026806,1.714602\N,0,4.9632,8.100193,2.537631\N,0,4 .768573,7.161424,3.505719\N,0,1.847885,7.739512,8.744152\N,0,0.002964, 9.111115,16.005613\C,0,5.295377,7.371,1.487986\C,0,4.991289,5.933931,2 .990194\C,0,4.372697,7.534667,4.850019\C,0,2.844045,7.330097,5.104353\ C,0,1.97086,8.116465,4.07241\C,0,1.141755,7.424032,3.180707\C,0,0.3984 06,8.154458,2.26853\C,0,0.408458,9.544704,2.226713\C,0,1.247654,10.252 157,3.089051\C,0,1.997926,9.509169,3.959949\C,0,2.492486,7.848435,6.45 5106\C,0,2.14627,7.133478,7.576484\C,0,1.707829,5.514974,9.330618\C,0, 1.609057,6.873517,9.725995\C,0,1.264681,7.336317,11.082184\C,0,1.13138 5,6.435446,12.149442\C,0,0.807118,6.888012,13.420135\C,0,0.609868,8.25 8332,13.640977\C,0,0.741452,9.16829,12.580278\C,0,1.067054,8.706735,11 .315059\C,0,0.274327,8.729402,14.948629\H,0,5.526558,7.81946,0.533648\ H,0,4.899521,5.029591,3.5698\H,0,1.087383,6.344603,3.144978\H,0,-0.267 983,10.042919,1.535755\H,0,2.514247,8.923884,6.585244\H,0,1.551871,4.6 3806,9.940882\H,0,1.284844,5.374155,12.004567\H,0,0.708276,6.18663,14. 23833\H,0,0.588558,10.226026,12.75192\H,0,1.168358,9.405645,10.495844\ H,0,4.646972,8.574595,4.99821\H,0,4.914918,6.91185,5.561818\\Version=E S64L-G16RevA.03\HF=-1754.7511674\RMSD=3.054e-09\Dipole=0.1685784,-4.54 01023,3.8796768\Quadrupole=31.0120244,-94.7463616,63.7343372,-8.384187 5,31.782026,-14.4231798\PG=C01 [X(C21H13F2N5O1S1)]\\@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 24 minutes 51.6 seconds. Elapsed time: 0 days 0 hours 6 minutes 23.4 seconds. File lengths (MBytes): RWF= 264 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:38:50 2023.