Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_dmso_NMR.com Output=isavuconazole_2113413_APF_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1611.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= 1613. 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 ---------------------------------------------------------- # APF/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=-43/1,2,3,8; 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_APF_dmso_NMR ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1903 5.35445 7.7221 F -0.34402 7.42976 1.43463 F 2.93437 10.16115 4.81204 O 2.70472 5.92875 5.03717 H 1.75843 5.73754 4.98043 N 5.19313 6.07201 1.65174 N 4.91934 8.13914 2.531 N 4.74613 7.19124 3.47999 N 1.87058 7.72701 8.74713 N -0.08399 9.14492 15.95769 C 5.18516 7.41736 1.45716 C 4.90883 5.96911 2.93771 C 4.39826 7.54754 4.83317 C 2.89325 7.32113 5.12924 C 2.00271 8.10324 4.10909 C 1.18829 7.40211 3.21387 C 0.43496 8.11758 2.29448 C 0.41984 9.51366 2.27766 C 1.25368 10.20674 3.14048 C 2.035 9.49576 4.01257 C 2.54004 7.84362 6.46713 C 2.19076 7.12212 7.59176 C 1.76629 5.5025 9.34409 C 1.63844 6.84937 9.72897 C 1.27164 7.31908 11.0741 C 1.08881 6.42655 12.1394 C 0.74013 6.89174 13.3978 C 0.56973 8.2671 13.60734 C 0.75236 9.16908 12.54899 C 1.10045 8.69342 11.29558 C 0.20934 8.75104 14.90369 H 5.38707 7.87977 0.5002 H 4.81297 5.05865 3.51114 H 1.16259 6.31952 3.17675 H -0.28793 10.01182 1.61468 H 2.54959 8.92149 6.59273 H 1.6205 4.61941 9.95162 H 1.22084 5.35926 12.00007 H 0.60074 6.19638 14.21806 H 0.62039 10.2328 12.71409 H 1.24289 9.383 10.4713 H 4.65338 8.59555 4.97412 H 4.97505 6.93255 5.52805 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190301 5.354455 7.722096 2 9 0 -0.344022 7.429763 1.434628 3 9 0 2.934374 10.161149 4.812041 4 8 0 2.704716 5.928745 5.037168 5 1 0 1.758428 5.737537 4.980427 6 7 0 5.193133 6.072006 1.651738 7 7 0 4.919343 8.139144 2.531001 8 7 0 4.746134 7.191237 3.479993 9 7 0 1.870575 7.727008 8.747129 10 7 0 -0.083990 9.144921 15.957688 11 6 0 5.185163 7.417356 1.457157 12 6 0 4.908825 5.969111 2.937706 13 6 0 4.398262 7.547544 4.833168 14 6 0 2.893249 7.321125 5.129242 15 6 0 2.002714 8.103240 4.109092 16 6 0 1.188287 7.402111 3.213869 17 6 0 0.434955 8.117577 2.294479 18 6 0 0.419835 9.513665 2.277663 19 6 0 1.253676 10.206735 3.140483 20 6 0 2.034997 9.495756 4.012571 21 6 0 2.540037 7.843622 6.467132 22 6 0 2.190756 7.122119 7.591763 23 6 0 1.766285 5.502501 9.344090 24 6 0 1.638439 6.849372 9.728967 25 6 0 1.271643 7.319078 11.074097 26 6 0 1.088806 6.426553 12.139404 27 6 0 0.740125 6.891739 13.397803 28 6 0 0.569732 8.267104 13.607342 29 6 0 0.752362 9.169077 12.548994 30 6 0 1.100447 8.693416 11.295580 31 6 0 0.209337 8.751043 14.903689 32 1 0 5.387070 7.879767 0.500198 33 1 0 4.812969 5.058651 3.511143 34 1 0 1.162590 6.319518 3.176750 35 1 0 -0.287931 10.011815 1.614677 36 1 0 2.549586 8.921494 6.592728 37 1 0 1.620498 4.619410 9.951621 38 1 0 1.220843 5.359260 12.000070 39 1 0 0.600740 6.196377 14.218062 40 1 0 0.620393 10.232799 12.714087 41 1 0 1.242892 9.383004 10.471304 42 1 0 4.653379 8.595549 4.974116 43 1 0 4.975050 6.932545 5.528045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.089566 0.000000 3 F 5.668013 5.441991 0.000000 4 O 2.793433 4.952389 4.244605 0.000000 5 H 2.801788 4.456076 4.580343 0.967079 0.000000 6 N 6.810369 5.705324 5.640088 4.204031 4.794709 7 N 6.492275 5.422939 3.637547 4.008904 4.664632 8 N 5.282186 5.490911 3.725212 2.861130 3.645673 9 N 2.604213 7.646271 4.747802 4.206347 4.261293 10 N 9.346925 14.626300 11.591751 11.720854 11.640663 11 C 7.243909 5.529245 4.883615 4.602723 5.194010 12 C 5.537017 5.655541 4.998477 3.044251 3.761826 13 C 4.246250 5.835512 2.995721 2.351643 3.204143 14 C 3.329387 4.913441 2.857979 1.408100 1.953898 15 C 4.543656 3.621257 2.365823 2.466285 2.532874 16 C 5.051835 2.348283 3.635280 2.791914 2.493310 17 C 6.338384 1.348791 4.094069 4.179132 3.824982 18 C 7.076399 2.374202 3.628390 5.068254 4.832795 19 C 6.738922 3.629622 2.370850 4.899401 4.859413 20 C 5.561930 4.071099 1.375056 3.771192 3.890687 21 C 2.809484 5.815081 2.875023 2.395552 2.693845 22 C 1.772462 6.665587 4.185155 2.866052 2.987148 23 C 1.683025 8.409954 6.603552 4.428534 4.369995 24 C 2.562588 8.547694 6.068235 4.898722 4.878443 25 C 3.992441 9.774558 7.074983 6.358556 6.314352 26 C 4.677103 10.846735 8.428735 7.300735 7.223163 27 C 6.056394 12.024242 9.445585 8.642175 8.556947 28 C 6.763571 12.235647 9.302487 9.136409 9.068372 29 C 6.318066 11.302938 8.099742 8.410646 8.370833 30 C 5.010612 10.045978 6.895927 7.027432 7.003665 31 C 8.187570 13.545021 10.547776 10.561274 10.485801 32 H 8.291703 5.824181 5.460074 5.620107 6.150499 33 H 4.969710 6.043893 5.590791 2.744184 3.456863 34 H 4.758961 2.556856 4.535584 2.447859 1.986700 35 H 8.070514 2.588930 4.541881 6.110715 5.812513 36 H 3.758766 6.099527 2.203555 3.376445 3.655548 37 H 2.415729 9.181318 7.671533 5.200167 5.097254 38 H 4.386449 10.879538 8.812610 7.142002 7.050353 39 H 6.740409 12.877500 10.470840 9.422694 9.321195 40 H 7.154217 11.662474 8.234195 9.044577 9.017317 41 H 4.968394 9.380563 5.957674 6.602929 6.610971 42 H 4.911501 6.233863 2.330740 3.303499 4.068048 43 H 3.880600 6.730217 3.885988 2.530413 3.474851 6 7 8 9 10 6 N 0.000000 7 N 2.262990 0.000000 8 N 2.189749 1.352448 0.000000 9 N 8.007684 6.935783 6.024833 0.000000 10 N 15.554775 14.363873 13.521829 7.604141 0.000000 11 C 1.359372 1.320901 2.082244 8.014117 15.524621 12 C 1.321034 2.207841 1.346898 6.787530 14.301535 13 C 3.595904 2.433411 1.441892 4.662671 12.099469 14 C 4.352333 3.394859 2.483964 3.781496 11.377409 15 C 4.510352 3.316381 2.958694 4.655148 12.075954 16 C 4.499803 3.863975 3.574012 5.584625 12.925208 17 C 5.218978 4.490673 4.566160 6.621951 13.711602 18 C 5.917869 4.711588 5.055307 6.866643 13.694265 19 C 5.901836 4.252472 4.626636 6.161501 12.930489 20 C 5.222013 3.514953 3.597876 5.056831 12.136680 21 C 5.776293 4.608856 3.770341 2.379110 9.932248 22 C 6.738019 5.838736 4.841631 1.342862 8.902522 23 C 8.440373 7.956874 6.791094 2.305574 7.773701 24 C 8.858994 8.014896 6.987440 1.337213 6.858081 25 C 10.281737 9.325380 8.352176 2.437192 5.387105 26 C 11.267757 10.484626 9.431129 3.716164 4.831591 27 C 12.588538 11.709367 10.700503 4.858432 3.508419 28 C 13.005028 11.900455 11.007408 5.060194 2.592690 29 C 12.168093 10.898838 10.104892 4.217125 3.509881 30 C 10.799331 9.576483 8.753912 2.832251 4.831356 31 C 14.409360 13.252999 12.390172 6.458451 1.162796 32 H 2.152128 2.100049 3.124748 8.966657 16.445884 33 H 2.151465 3.234414 2.133860 6.572166 13.985503 34 H 4.316503 4.223887 3.700492 5.788903 13.148735 35 H 6.750225 5.609122 6.064394 7.794316 14.370632 36 H 6.286597 4.767121 4.184224 2.555249 9.730782 37 H 9.152148 8.850791 7.633208 3.342231 7.710925 38 H 11.107433 10.538972 9.400826 4.075538 5.629970 39 H 13.379762 12.609999 11.553362 5.821204 3.491284 40 H 12.672715 11.249871 10.561313 4.855790 3.492933 41 H 10.215276 8.838093 8.121267 2.471657 5.649576 42 H 4.206875 2.499571 2.052584 4.768017 11.974278 43 H 3.976662 3.231293 2.076979 4.542184 11.801099 11 12 13 14 15 11 C 0.000000 12 C 2.089450 0.000000 13 C 3.468950 2.518909 0.000000 14 C 4.329704 3.270064 1.550480 0.000000 15 C 4.198950 3.791060 2.563539 1.563797 0.000000 16 C 4.365923 3.996518 3.598224 2.565562 1.398677 17 C 4.874002 5.004514 4.741063 3.835808 2.398102 18 C 5.270303 5.757652 5.120949 4.365376 2.801595 19 C 5.105958 5.599883 4.452516 3.869122 2.433917 20 C 4.557788 4.674553 3.170793 2.590863 1.396230 21 C 5.681395 4.645621 2.492088 1.479091 2.432380 22 C 6.832791 5.511585 3.558640 2.568484 3.623114 23 C 8.806765 7.150877 5.608736 4.726773 5.850209 24 C 9.018021 7.588907 5.663295 4.791093 5.769565 25 C 10.383200 9.014009 6.984063 6.162054 7.047033 26 C 11.483564 9.973617 8.098778 7.293740 8.254236 27 C 12.752006 11.297917 9.336221 8.555081 9.452091 28 C 13.025025 11.745196 9.600080 8.841481 9.607135 29 C 12.072576 10.949558 8.686537 7.940469 8.598333 30 C 10.728830 9.580169 7.345160 6.566662 7.266912 31 C 14.399541 13.153292 10.973190 10.236594 10.961714 32 H 1.081832 3.133811 4.456764 5.287653 4.952567 33 H 3.149742 1.080257 2.848565 3.379698 4.186239 34 H 4.510359 3.770173 3.836840 2.794749 2.180994 35 H 6.058943 6.715663 6.196105 5.450861 3.887392 36 H 5.965131 5.257543 2.898516 2.195695 2.671527 37 H 9.627630 7.863192 6.518321 5.672257 6.813098 38 H 11.450092 9.803039 8.139353 7.338538 8.390964 39 H 13.614273 12.077155 10.213866 9.440726 10.382338 40 H 12.469255 11.495534 9.142854 8.436444 8.971721 41 H 10.032952 9.047034 6.716685 5.959249 6.533978 42 H 3.746990 3.333226 1.087780 2.178595 2.831371 43 H 4.105036 2.764498 1.092594 2.154979 3.495531 16 17 18 19 20 16 C 0.000000 17 C 1.387328 0.000000 18 C 2.434268 1.396271 0.000000 19 C 2.806346 2.398043 1.385675 0.000000 20 C 2.395452 2.722380 2.370438 1.369851 0.000000 21 C 3.550476 4.681608 4.983568 4.278507 3.001580 22 C 4.499922 5.668773 6.090592 5.496078 4.297561 23 C 6.443773 7.635973 8.236307 7.802392 6.666587 24 C 6.553980 7.637299 8.006584 7.404597 6.311718 25 C 7.861109 8.855469 9.105989 8.442815 7.428714 26 C 8.979242 10.010476 10.355275 9.762046 8.738461 27 C 10.206559 11.174955 11.429549 10.791920 9.825486 28 C 10.447732 11.314654 11.399035 10.667009 9.783467 29 C 9.510876 10.313170 10.282488 9.478825 8.638425 30 C 8.184695 9.044020 9.080687 8.295735 7.386430 31 C 11.808042 12.627128 12.650788 11.898853 11.068156 32 H 5.022145 5.272518 5.522900 5.428704 5.117087 33 H 4.326488 5.477619 6.377166 6.269667 5.258941 34 H 1.083534 2.130932 3.400385 3.888453 3.398261 35 H 3.398116 2.138418 1.090246 2.177758 3.378196 36 H 3.946942 4.857251 4.848329 3.905025 2.692915 37 H 7.302570 8.501442 9.180684 8.817276 7.695640 38 H 9.020622 10.120496 10.603108 10.099078 9.031810 39 H 11.085633 12.078507 12.393960 11.799240 10.821046 40 H 9.929222 10.633757 10.463093 9.594562 8.846509 41 H 7.523116 8.313515 8.235912 7.376963 6.508101 42 H 4.065664 5.020360 5.102616 4.185225 2.931018 43 H 4.462676 5.698483 6.162560 5.501763 4.184570 21 22 23 24 25 21 C 0.000000 22 C 1.381072 0.000000 23 C 3.788988 2.423631 0.000000 24 C 3.527177 2.224205 1.406605 0.000000 25 C 4.807088 3.606967 2.556863 1.471237 0.000000 26 C 6.024021 4.730660 3.021031 2.508202 1.401752 27 C 7.223570 5.988949 4.406311 3.777449 2.421722 28 C 7.419167 6.334501 5.220162 4.265430 2.794416 29 C 6.476238 5.552761 4.974257 3.757488 2.422286 30 C 5.109646 4.168454 3.799157 2.478752 1.402558 31 C 8.799493 7.748785 6.624670 5.695299 4.224310 32 H 6.611445 7.815417 9.847634 10.014196 11.360390 33 H 4.654047 5.271182 6.595647 7.207334 8.651520 34 H 3.879029 4.603654 6.250444 6.590806 7.961099 35 H 6.020364 7.086592 9.181369 8.919285 9.958099 36 H 1.085207 2.089158 4.457922 3.867800 4.927834 37 H 4.835572 3.486786 1.081757 2.241122 2.944463 38 H 6.206910 4.845779 2.715190 2.748223 2.168154 39 H 8.157892 6.876990 5.059206 4.653514 3.405156 40 H 6.958279 6.195206 5.919938 4.625466 3.406386 41 H 4.481705 3.781773 4.074660 2.669609 2.150343 42 H 2.694570 3.884274 6.082675 5.894710 7.090507 43 H 2.764278 3.470902 5.186849 5.365411 6.680069 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410790 1.401631 0.000000 29 C 2.793277 2.430410 1.402501 0.000000 30 C 2.418851 2.791991 2.409905 1.385086 0.000000 31 C 3.717256 2.450804 1.429894 2.452390 3.716968 32 H 12.492318 13.744763 13.969753 12.973678 11.643772 33 H 9.496706 10.848701 11.411944 10.726923 9.359049 34 H 8.963597 10.245772 10.627409 9.804450 8.458998 35 H 11.203543 12.232491 12.149223 11.015975 9.868417 36 H 6.254936 7.328240 7.317982 6.226429 4.926341 37 H 2.887015 4.220747 5.270112 5.310318 4.321366 38 H 1.084418 2.129140 3.385679 3.877563 3.409897 39 H 2.147559 1.084335 2.159132 3.412583 3.876314 40 H 3.877780 3.412402 2.159729 1.084516 2.147630 41 H 3.398073 3.876025 3.396044 2.145502 1.084091 42 H 8.291687 9.443253 9.555974 8.539651 7.252159 43 H 7.685635 8.936965 9.298544 8.492755 7.167822 31 32 33 34 35 31 C 0.000000 32 H 15.330642 0.000000 33 H 12.830327 4.165823 0.000000 34 H 12.014246 5.238754 3.876451 0.000000 35 H 13.357944 6.163873 7.358641 4.263466 0.000000 36 H 8.635849 6.801135 5.435129 4.512532 5.832778 37 H 6.601874 10.683931 7.201705 6.999923 10.110626 38 H 4.578028 12.488293 9.222560 8.875611 11.479506 39 H 2.673873 14.626091 11.561808 11.056284 13.198205 40 H 2.675617 13.320550 11.359739 10.323204 11.138707 41 H 4.594959 10.902151 8.938083 7.912137 9.009920 42 H 10.879803 4.589835 3.830849 4.538331 6.140699 43 H 10.673409 5.132858 2.757833 4.520978 7.245366 36 37 38 39 40 36 H 0.000000 37 H 5.536542 0.000000 38 H 6.610175 2.214327 0.000000 39 H 8.328864 4.661464 2.450465 0.000000 40 H 6.550751 6.335737 4.962030 4.307555 0.000000 41 H 4.118712 4.806712 4.304431 4.960357 2.477848 42 H 2.674339 7.055750 8.462854 10.374509 8.879905 43 H 3.312453 6.014286 7.645679 9.756686 9.027398 41 42 43 41 H 0.000000 42 H 6.516946 0.000000 43 H 6.661048 1.782103 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): 0.3149170 0.0583585 0.0551926 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 2801.6052170745 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= 3.96D-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= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2681 2468. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2455 2232. Error on total polarization charges = 0.01015 SCF Done: E(RAPF) = -1753.54762665 A.U. after 18 cycles NFock= 18 Conv=0.69D-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 0.35300503D-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= 1.52D+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= 3.52D+01 4.92D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.38D-01 3.01D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.15D-02 5.79D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.48D-04 4.66D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 8.53D-07 4.20D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 6.73D-09 3.19D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 4.51D-11 1.46D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 2.16D-13 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 = 190.6993 Anisotropy = 367.8328 XX= 404.8620 YX= -32.5610 ZX= 113.9033 XY= 18.6059 YY= 80.9869 ZY= -67.5121 XZ= 90.7361 YZ= -19.9407 ZZ= 86.2489 Eigenvalues: 26.4246 109.7521 435.9211 2 F Isotropic = 296.1330 Anisotropy = 67.4185 XX= 333.5005 YX= 5.2390 ZX= -7.4201 XY= 7.7439 YY= 250.1314 ZY= 17.7283 XZ= -24.3966 YZ= 41.0866 ZZ= 304.7670 Eigenvalues: 235.7334 311.5868 341.0786 3 F Isotropic = 297.3326 Anisotropy = 108.0301 XX= 321.0570 YX= -28.3404 ZX= -29.5018 XY= 21.4250 YY= 269.2266 ZY= 24.5479 XZ= -63.1402 YZ= 65.1172 ZZ= 301.7142 Eigenvalues: 230.2842 292.3610 369.3527 4 O Isotropic = 268.9334 Anisotropy = 75.5458 XX= 310.9893 YX= 20.3629 ZX= 21.1610 XY= 1.1458 YY= 242.1411 ZY= -11.8426 XZ= 24.1949 YZ= -16.1770 ZZ= 253.6699 Eigenvalues: 226.9115 260.5915 319.2973 5 H Isotropic = 29.2982 Anisotropy = 14.8031 XX= 35.6346 YX= 7.6740 ZX= 2.1754 XY= 4.5651 YY= 27.3676 ZY= -1.3132 XZ= 3.6966 YZ= -1.3295 ZZ= 24.8924 Eigenvalues: 21.8311 26.8965 39.1669 6 N Isotropic = 10.5364 Anisotropy = 337.8258 XX= 220.4727 YX= 3.5227 ZX= 68.3763 XY= 6.1656 YY= -103.3621 ZY= 36.5489 XZ= 68.4815 YZ= 61.5575 ZZ= -85.5013 Eigenvalues: -149.0274 -55.1169 235.7536 7 N Isotropic = -29.9505 Anisotropy = 291.5827 XX= 147.7845 YX= -5.0120 ZX= 76.9726 XY= -9.6690 YY= -92.2152 ZY= 83.6406 XZ= 65.1151 YZ= 61.9160 ZZ= -145.4209 Eigenvalues: -207.5043 -46.7852 164.4380 8 N Isotropic = 53.1328 Anisotropy = 132.6993 XX= 131.9666 YX= 5.4714 ZX= 42.9141 XY= 3.2819 YY= 69.3028 ZY= -7.1562 XZ= 41.0111 YZ= -17.3035 ZZ= -41.8710 Eigenvalues: -52.8324 70.6319 141.5990 9 N Isotropic = -90.3280 Anisotropy = 469.9404 XX= 182.2290 YX= 0.9257 ZX= 158.2214 XY= -0.1234 YY= -69.3944 ZY= 27.2317 XZ= 154.8413 YZ= 48.4779 ZZ= -383.8186 Eigenvalues: -427.9491 -66.0005 222.9656 10 N Isotropic = -3.3057 Anisotropy = 368.6110 XX= -112.8865 YX= -32.0540 ZX= -86.7808 XY= -32.3219 YY= -74.4319 ZY= 109.4265 XZ= -86.7523 YZ= 109.5063 ZZ= 177.4013 Eigenvalues: -136.9924 -115.3597 242.4349 11 C Isotropic = 50.3888 Anisotropy = 109.0505 XX= 118.4754 YX= -6.9204 ZX= 22.9354 XY= -4.9367 YY= 27.1443 ZY= 35.1224 XZ= 23.5099 YZ= 39.7471 ZZ= 5.5467 Eigenvalues: -26.0270 54.1042 123.0891 12 C Isotropic = 54.8084 Anisotropy = 110.9804 XX= 124.0334 YX= 0.8422 ZX= 23.2435 XY= 0.7441 YY= -7.2560 ZY= 15.3105 XZ= 15.0505 YZ= 25.8704 ZZ= 47.6478 Eigenvalues: -14.3306 49.9605 128.7953 13 C Isotropic = 139.7490 Anisotropy = 31.1981 XX= 143.8135 YX= -0.4817 ZX= -15.4955 XY= 1.3955 YY= 126.9946 ZY= 6.4104 XZ= -11.2750 YZ= 8.0368 ZZ= 148.4390 Eigenvalues: 123.4786 135.2207 160.5478 14 C Isotropic = 106.0365 Anisotropy = 13.8435 XX= 103.7200 YX= 0.1782 ZX= 3.9682 XY= -8.6264 YY= 107.5767 ZY= 0.8312 XZ= 8.8738 YZ= 14.8200 ZZ= 106.8126 Eigenvalues: 93.6373 109.2066 115.2655 15 C Isotropic = 83.6739 Anisotropy = 109.7168 XX= 104.0954 YX= 30.8348 ZX= -55.2912 XY= 25.6929 YY= 57.8199 ZY= 22.7075 XZ= -60.6400 YZ= 2.8939 ZZ= 89.1064 Eigenvalues: 17.6463 76.5569 156.8184 16 C Isotropic = 92.2067 Anisotropy = 127.2885 XX= 139.2250 YX= -28.1386 ZX= -45.5723 XY= -7.5691 YY= 21.5967 ZY= -4.7380 XZ= -49.3663 YZ= -8.2539 ZZ= 115.7983 Eigenvalues: 16.7615 82.7928 177.0657 17 C Isotropic = 39.0494 Anisotropy = 75.8780 XX= 52.1849 YX= -24.8639 ZX= -41.4824 XY= -39.2328 YY= 24.3116 ZY= -40.9180 XZ= -44.1212 YZ= -29.2144 ZZ= 40.6518 Eigenvalues: -34.8820 62.3955 89.6348 18 C Isotropic = 75.4276 Anisotropy = 119.7090 XX= 86.6496 YX= 32.3392 ZX= -67.8087 XY= 25.6348 YY= 40.1933 ZY= 16.3684 XZ= -53.9224 YZ= 8.0439 ZZ= 99.4398 Eigenvalues: 5.7069 65.3422 155.2336 19 C Isotropic = -20.8145 Anisotropy = 231.3287 XX= -41.9311 YX= -7.5674 ZX= -160.4138 XY= 16.0379 YY= 3.5703 ZY= 5.1678 XZ= -171.9089 YZ= -0.3883 ZZ= -24.0825 Eigenvalues: -199.5172 3.6692 133.4047 20 C Isotropic = 42.1582 Anisotropy = 60.2244 XX= 61.2334 YX= -33.5100 ZX= -22.1187 XY= -37.5437 YY= 6.8137 ZY= -28.5118 XZ= -21.9184 YZ= -38.3335 ZZ= 58.4275 Eigenvalues: -28.8474 73.0142 82.3078 21 C Isotropic = 28.6865 Anisotropy = 175.3546 XX= 125.8376 YX= -1.2437 ZX= 54.9860 XY= -13.0176 YY= -49.9772 ZY= 10.8800 XZ= 48.2446 YZ= 6.5247 ZZ= 10.1992 Eigenvalues: -52.6782 -6.8518 145.5896 22 C Isotropic = 35.2113 Anisotropy = 94.4224 XX= 91.1923 YX= -0.6460 ZX= 24.9247 XY= 5.4843 YY= -3.5607 ZY= -18.9662 XZ= 22.2751 YZ= -6.8058 ZZ= 18.0022 Eigenvalues: -11.2174 18.6917 98.1595 23 C Isotropic = 51.2673 Anisotropy = 153.0282 XX= 144.3885 YX= -27.0408 ZX= 32.6860 XY= -7.0553 YY= -36.2081 ZY= 37.1506 XZ= 27.4547 YZ= 16.5365 ZZ= 45.6215 Eigenvalues: -47.5674 48.0832 153.2861 24 C Isotropic = 36.8913 Anisotropy = 107.6572 XX= 100.3410 YX= 4.6224 ZX= 30.9336 XY= -1.2902 YY= 18.9694 ZY= 13.0113 XZ= 31.4633 YZ= -14.5518 ZZ= -8.6364 Eigenvalues: -16.9742 18.9854 108.6628 25 C Isotropic = 64.4931 Anisotropy = 168.8560 XX= 164.4451 YX= 17.5798 ZX= 45.4462 XY= 16.1998 YY= 33.8126 ZY= -17.7726 XZ= 45.7321 YZ= -13.3298 ZZ= -4.7783 Eigenvalues: -22.8803 39.2959 177.0638 26 C Isotropic = 71.5797 Anisotropy = 168.6086 XX= 175.2013 YX= 19.6652 ZX= 28.5178 XY= 18.6627 YY= -17.3448 ZY= -1.2412 XZ= 31.3594 YZ= -2.9295 ZZ= 56.8824 Eigenvalues: -19.5824 50.3360 183.9854 27 C Isotropic = 64.8872 Anisotropy = 175.9976 XX= 172.2222 YX= 3.8104 ZX= 39.4550 XY= 6.8036 YY= 14.2995 ZY= 32.6321 XZ= 38.5796 YZ= 45.9159 ZZ= 8.1400 Eigenvalues: -31.4347 43.8775 182.2190 28 C Isotropic = 84.4410 Anisotropy = 134.8823 XX= 162.9878 YX= 14.4369 ZX= 41.1758 XY= 14.8002 YY= 74.5065 ZY= -25.2384 XZ= 41.2555 YZ= -26.1089 ZZ= 15.8286 Eigenvalues: -5.1868 84.1471 174.3625 29 C Isotropic = 64.4894 Anisotropy = 176.4370 XX= 172.2324 YX= 21.9875 ZX= 32.4454 XY= 18.5024 YY= -28.3203 ZY= -1.2178 XZ= 33.8742 YZ= -14.7180 ZZ= 49.5560 Eigenvalues: -31.9904 43.3445 182.1140 30 C Isotropic = 70.7379 Anisotropy = 172.5668 XX= 175.9789 YX= 7.7865 ZX= 37.2572 XY= 6.5693 YY= 12.9117 ZY= 34.5810 XZ= 36.5723 YZ= 36.7723 ZZ= 23.3230 Eigenvalues: -19.8672 46.2984 185.7824 31 C Isotropic = 80.7229 Anisotropy = 311.1192 XX= -9.9449 YX= -27.0688 ZX= -72.8930 XY= -27.1090 YY= 18.9772 ZY= 93.0308 XZ= -72.7653 YZ= 92.9555 ZZ= 233.1364 Eigenvalues: -30.2016 -15.7654 288.1357 32 H Isotropic = 23.9610 Anisotropy = 4.4283 XX= 22.1160 YX= -0.4143 ZX= -2.2708 XY= -0.3103 YY= 24.1650 ZY= 0.3725 XZ= -2.4283 YZ= 0.5939 ZZ= 25.6020 Eigenvalues: 20.9299 24.0399 26.9132 33 H Isotropic = 23.0045 Anisotropy = 7.4752 XX= 21.3553 YX= -3.0689 ZX= -2.5932 XY= -2.2337 YY= 24.8590 ZY= 2.5937 XZ= -2.4319 YZ= 1.3194 ZZ= 22.7993 Eigenvalues: 19.2303 21.7953 27.9880 34 H Isotropic = 25.3915 Anisotropy = 9.2453 XX= 26.3105 YX= -0.6114 ZX= 4.5430 XY= -0.0231 YY= 23.1571 ZY= -1.0083 XZ= 5.3712 YZ= -0.7276 ZZ= 26.7069 Eigenvalues: 21.4622 23.1573 31.5550 35 H Isotropic = 23.8006 Anisotropy = 4.9071 XX= 22.0998 YX= -1.1671 ZX= 1.7511 XY= 0.5890 YY= 26.9939 ZY= 0.6448 XZ= 1.5990 YZ= -1.4649 ZZ= 22.3082 Eigenvalues: 20.5249 23.8050 27.0720 36 H Isotropic = 22.5102 Anisotropy = 12.8149 XX= 17.5306 YX= -0.0803 ZX= -4.3405 XY= 0.0585 YY= 19.6389 ZY= -1.9516 XZ= -1.5013 YZ= 0.2722 ZZ= 30.3612 Eigenvalues: 16.8838 19.5934 31.0535 37 H Isotropic = 22.4071 Anisotropy = 9.3441 XX= 18.0530 YX= -1.2521 ZX= -1.8203 XY= -0.5684 YY= 21.1983 ZY= 1.4889 XZ= -2.4705 YZ= 0.7527 ZZ= 27.9701 Eigenvalues: 17.4850 21.0999 28.6365 38 H Isotropic = 23.2648 Anisotropy = 8.5375 XX= 18.1780 YX= -0.4035 ZX= -2.2951 XY= -0.3023 YY= 23.1966 ZY= 0.0605 XZ= -2.5147 YZ= -0.1992 ZZ= 28.4199 Eigenvalues: 17.6183 23.2198 28.9565 39 H Isotropic = 23.4897 Anisotropy = 6.2213 XX= 19.8655 YX= -1.0583 ZX= -1.4401 XY= -0.8980 YY= 26.0850 ZY= 1.5097 XZ= -1.3934 YZ= 2.1774 ZZ= 24.5186 Eigenvalues: 19.4347 23.3972 27.6372 40 H Isotropic = 23.4927 Anisotropy = 6.7105 XX= 19.8005 YX= 0.0442 ZX= -1.9578 XY= -0.1288 YY= 23.3993 ZY= -0.7406 XZ= -1.7508 YZ= -1.4869 ZZ= 27.2784 Eigenvalues: 19.3437 23.1681 27.9664 41 H Isotropic = 22.7395 Anisotropy = 8.6053 XX= 17.1282 YX= -1.3205 ZX= -3.0501 XY= -1.2303 YY= 24.9288 ZY= 2.5748 XZ= -2.4322 YZ= 1.5531 ZZ= 26.1615 Eigenvalues: 16.3057 23.4364 28.4764 42 H Isotropic = 26.2282 Anisotropy = 6.1740 XX= 25.1648 YX= 2.0663 ZX= -0.2042 XY= 1.0456 YY= 29.3689 ZY= 1.1611 XZ= -0.9923 YZ= 2.7257 ZZ= 24.1509 Eigenvalues: 22.9437 25.3967 30.3442 43 H Isotropic = 27.0342 Anisotropy = 5.3341 XX= 27.8922 YX= -2.1388 ZX= 1.5542 XY= -1.2179 YY= 24.2058 ZY= -0.7689 XZ= 1.3235 YZ= -1.6224 ZZ= 29.0045 Eigenvalues: 23.4838 27.0285 30.5903 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 -- -89.04400 -24.75485 -24.75055 -19.23566 -14.46924 Alpha occ. eigenvalues -- -14.41058 -14.40037 -14.38412 -14.36878 -10.32643 Alpha occ. eigenvalues -- -10.31566 -10.29723 -10.29613 -10.29411 -10.28922 Alpha occ. eigenvalues -- -10.28278 -10.28115 -10.27575 -10.27320 -10.26927 Alpha occ. eigenvalues -- -10.26126 -10.26055 -10.25165 -10.24900 -10.24824 Alpha occ. eigenvalues -- -10.24503 -10.24048 -10.22796 -10.21899 -10.19249 Alpha occ. eigenvalues -- -8.05916 -6.00534 -6.00161 -5.99985 -1.24132 Alpha occ. eigenvalues -- -1.23054 -1.11232 -1.09484 -1.02605 -0.93915 Alpha occ. eigenvalues -- -0.93428 -0.90834 -0.88831 -0.87094 -0.86050 Alpha occ. eigenvalues -- -0.85673 -0.82656 -0.79340 -0.79221 -0.76482 Alpha occ. eigenvalues -- -0.75475 -0.73798 -0.68909 -0.67818 -0.65151 Alpha occ. eigenvalues -- -0.64886 -0.63259 -0.62375 -0.61929 -0.60955 Alpha occ. eigenvalues -- -0.59557 -0.58252 -0.56523 -0.56152 -0.54585 Alpha occ. eigenvalues -- -0.53794 -0.52942 -0.51701 -0.50838 -0.50691 Alpha occ. eigenvalues -- -0.49226 -0.48321 -0.47603 -0.47209 -0.46879 Alpha occ. eigenvalues -- -0.46763 -0.45538 -0.45426 -0.44828 -0.44430 Alpha occ. eigenvalues -- -0.43758 -0.43450 -0.42958 -0.42491 -0.42296 Alpha occ. eigenvalues -- -0.41860 -0.40022 -0.39648 -0.38482 -0.38358 Alpha occ. eigenvalues -- -0.38210 -0.37695 -0.36849 -0.35738 -0.35272 Alpha occ. eigenvalues -- -0.34670 -0.33580 -0.33386 -0.32566 -0.32106 Alpha occ. eigenvalues -- -0.30610 -0.29615 -0.28908 -0.28107 -0.26891 Alpha occ. eigenvalues -- -0.26343 -0.24154 -0.19338 Alpha virt. eigenvalues -- -0.15808 -0.07729 -0.02780 -0.01811 -0.00110 Alpha virt. eigenvalues -- 0.00403 0.00778 0.01364 0.02671 0.03233 Alpha virt. eigenvalues -- 0.04998 0.06583 0.08655 0.09769 0.10298 Alpha virt. eigenvalues -- 0.10872 0.12007 0.12851 0.13864 0.14036 Alpha virt. eigenvalues -- 0.15077 0.15421 0.15728 0.16432 0.17004 Alpha virt. eigenvalues -- 0.17366 0.17609 0.17827 0.18389 0.19037 Alpha virt. eigenvalues -- 0.20019 0.20440 0.20837 0.21959 0.22226 Alpha virt. eigenvalues -- 0.23007 0.23958 0.24784 0.25584 0.26582 Alpha virt. eigenvalues -- 0.27202 0.28619 0.29296 0.30098 0.30499 Alpha virt. eigenvalues -- 0.32199 0.32612 0.34286 0.34750 0.35380 Alpha virt. eigenvalues -- 0.36185 0.37400 0.38334 0.39870 0.40051 Alpha virt. eigenvalues -- 0.41140 0.43064 0.44444 0.45364 0.46955 Alpha virt. eigenvalues -- 0.47679 0.48408 0.48985 0.49704 0.49988 Alpha virt. eigenvalues -- 0.50508 0.51546 0.52227 0.53273 0.53652 Alpha virt. eigenvalues -- 0.53837 0.54082 0.54705 0.54884 0.55531 Alpha virt. eigenvalues -- 0.56141 0.56442 0.57355 0.57796 0.57951 Alpha virt. eigenvalues -- 0.58697 0.59000 0.59402 0.59583 0.60036 Alpha virt. eigenvalues -- 0.60508 0.61431 0.61802 0.62225 0.62512 Alpha virt. eigenvalues -- 0.63906 0.64236 0.64913 0.65377 0.65645 Alpha virt. eigenvalues -- 0.66196 0.66587 0.66798 0.67199 0.68125 Alpha virt. eigenvalues -- 0.69898 0.70430 0.70584 0.71291 0.72080 Alpha virt. eigenvalues -- 0.72320 0.72928 0.73835 0.74594 0.75671 Alpha virt. eigenvalues -- 0.76027 0.77094 0.77441 0.77619 0.78431 Alpha virt. eigenvalues -- 0.78891 0.79198 0.79649 0.80157 0.80494 Alpha virt. eigenvalues -- 0.81882 0.82363 0.83124 0.83378 0.83571 Alpha virt. eigenvalues -- 0.84000 0.84698 0.85847 0.86187 0.86548 Alpha virt. eigenvalues -- 0.86904 0.87682 0.88010 0.88531 0.88967 Alpha virt. eigenvalues -- 0.89956 0.90182 0.90559 0.91627 0.92417 Alpha virt. eigenvalues -- 0.92818 0.93915 0.94476 0.94977 0.96513 Alpha virt. eigenvalues -- 0.97307 0.98056 0.98906 0.99490 1.00734 Alpha virt. eigenvalues -- 1.01641 1.02647 1.04124 1.05498 1.06302 Alpha virt. eigenvalues -- 1.07793 1.09751 1.11147 1.11467 1.12772 Alpha virt. eigenvalues -- 1.13121 1.15075 1.16105 1.16525 1.18134 Alpha virt. eigenvalues -- 1.19308 1.20099 1.21558 1.22574 1.22642 Alpha virt. eigenvalues -- 1.23895 1.23954 1.24997 1.25536 1.27580 Alpha virt. eigenvalues -- 1.27803 1.29544 1.30053 1.30548 1.31103 Alpha virt. eigenvalues -- 1.31470 1.32882 1.34350 1.35105 1.35494 Alpha virt. eigenvalues -- 1.36403 1.36500 1.37125 1.37485 1.38125 Alpha virt. eigenvalues -- 1.39091 1.39889 1.40983 1.41802 1.42296 Alpha virt. eigenvalues -- 1.43676 1.44356 1.45498 1.46208 1.46939 Alpha virt. eigenvalues -- 1.47465 1.48650 1.49406 1.49827 1.50217 Alpha virt. eigenvalues -- 1.51398 1.51523 1.53104 1.53779 1.54865 Alpha virt. eigenvalues -- 1.57428 1.58286 1.61458 1.62688 1.64096 Alpha virt. eigenvalues -- 1.65984 1.66765 1.68506 1.70199 1.71654 Alpha virt. eigenvalues -- 1.72762 1.74372 1.75443 1.76157 1.76841 Alpha virt. eigenvalues -- 1.77680 1.78185 1.78981 1.79802 1.80649 Alpha virt. eigenvalues -- 1.81350 1.81790 1.82809 1.83175 1.84343 Alpha virt. eigenvalues -- 1.85122 1.86865 1.87614 1.88151 1.88617 Alpha virt. eigenvalues -- 1.89273 1.91085 1.91313 1.91768 1.92048 Alpha virt. eigenvalues -- 1.92843 1.92881 1.94628 1.95005 1.95792 Alpha virt. eigenvalues -- 1.95912 1.96535 1.96910 1.98005 1.99297 Alpha virt. eigenvalues -- 2.00126 2.00926 2.02385 2.02636 2.03213 Alpha virt. eigenvalues -- 2.04703 2.05198 2.05811 2.06483 2.07001 Alpha virt. eigenvalues -- 2.08322 2.09462 2.09961 2.10620 2.11426 Alpha virt. eigenvalues -- 2.12420 2.12783 2.14406 2.15586 2.16815 Alpha virt. eigenvalues -- 2.18613 2.19938 2.21919 2.22717 2.24308 Alpha virt. eigenvalues -- 2.24556 2.25501 2.26506 2.27551 2.28004 Alpha virt. eigenvalues -- 2.28005 2.29357 2.30266 2.30451 2.31262 Alpha virt. eigenvalues -- 2.31863 2.32613 2.34114 2.35165 2.36784 Alpha virt. eigenvalues -- 2.37339 2.38617 2.39232 2.39518 2.40256 Alpha virt. eigenvalues -- 2.42228 2.42870 2.43411 2.43963 2.44897 Alpha virt. eigenvalues -- 2.47010 2.47310 2.48107 2.49056 2.49389 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-0.000000 -0.000001 -0.000024 0.000000 0.466696 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000195 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005184 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005318 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000072 42 H 0.000000 -0.000019 -0.000084 0.000001 -0.000000 0.000363 43 H -0.000000 0.000005 0.001033 -0.000007 -0.000000 0.000123 37 38 39 40 41 42 1 S -0.027176 0.000013 -0.000000 -0.000000 0.000080 -0.000024 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 0.013684 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002872 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000191 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000177 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004451 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028803 9 N 0.003618 0.000022 0.000001 -0.000003 0.015040 0.000002 10 N 0.000000 -0.000000 0.000522 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000045 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003820 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372780 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028878 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006372 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000036 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 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001101 21 C -0.000078 0.000000 0.000000 -0.000000 -0.000032 -0.000879 22 C 0.002589 -0.000001 -0.000000 0.000000 -0.000276 0.000178 23 C 0.361389 0.004182 0.000005 0.000001 0.000539 0.000000 24 C -0.006462 -0.010045 -0.000166 -0.000157 -0.011200 0.000000 25 C -0.004527 -0.034626 0.002573 0.002744 -0.038672 0.000000 26 C 0.002205 0.374381 -0.026739 0.000450 0.004208 0.000000 27 C 0.000075 -0.029044 0.380367 0.003738 0.000431 -0.000000 28 C 0.000001 0.003277 -0.038286 -0.039117 0.003416 0.000000 29 C 0.000001 0.000497 0.003645 0.380921 -0.031998 -0.000000 30 C -0.000154 0.004078 0.000528 -0.027027 0.378194 -0.000000 31 C 0.000000 -0.000195 -0.005184 -0.005318 -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 -0.000084 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000363 37 H 0.428595 0.002424 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002424 0.519403 -0.004045 0.000014 -0.000122 0.000000 39 H -0.000002 -0.004045 0.505383 -0.000122 0.000014 0.000000 40 H 0.000000 0.000014 -0.000122 0.507056 -0.004000 0.000000 41 H -0.000007 -0.000122 0.000014 -0.004000 0.508089 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.486152 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017077 43 1 S 0.001015 2 F -0.000000 3 F 0.000154 4 O -0.001371 5 H -0.000272 6 N 0.000118 7 N 0.002467 8 N -0.036000 9 N -0.000026 10 N 0.000000 11 C -0.000208 12 C -0.001050 13 C 0.387159 14 C -0.039349 15 C 0.005641 16 C -0.000003 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000025 21 C -0.002752 22 C 0.001096 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 0.001033 34 H -0.000007 35 H -0.000000 36 H 0.000123 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017077 43 H 0.498512 Mulliken charges: 1 1 S 0.451729 2 F -0.307955 3 F -0.320686 4 O -0.566764 5 H 0.359344 6 N -0.520814 7 N -0.289675 8 N -0.297271 9 N -0.495381 10 N -0.533194 11 C 0.186866 12 C 0.283907 13 C -0.073149 14 C 0.147635 15 C -0.004956 16 C -0.240914 17 C 0.347954 18 C -0.243445 19 C -0.211468 20 C 0.286199 21 C -0.062108 22 C 0.048407 23 C -0.342609 24 C 0.292145 25 C 0.055006 26 C -0.151111 27 C -0.114137 28 C 0.045638 29 C -0.108093 30 C -0.133840 31 C 0.288750 32 H 0.166895 33 H 0.193056 34 H 0.159085 35 H 0.143209 36 H 0.218461 37 H 0.237508 38 H 0.169784 39 H 0.181506 40 H 0.180307 41 H 0.176402 42 H 0.197006 43 H 0.200770 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.451729 2 F -0.307955 3 F -0.320686 4 O -0.207420 6 N -0.520814 7 N -0.289675 8 N -0.297271 9 N -0.495381 10 N -0.533194 11 C 0.353761 12 C 0.476963 13 C 0.324627 14 C 0.147635 15 C -0.004956 16 C -0.081829 17 C 0.347954 18 C -0.100236 19 C -0.211468 20 C 0.286199 21 C 0.156353 22 C 0.048407 23 C -0.105101 24 C 0.292145 25 C 0.055006 26 C 0.018673 27 C 0.067369 28 C 0.045638 29 C 0.072215 30 C 0.042562 31 C 0.288750 Electronic spatial extent (au): = 101909.8253 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6239 Y= -10.9610 Z= 8.5520 Tot= 13.9165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.3047 YY= -341.3716 ZZ= -155.3047 XY= -8.7944 XZ= 43.6740 YZ= -27.7626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.0223 YY= -115.0446 ZZ= 71.0223 XY= -8.7944 XZ= 43.6740 YZ= -27.7626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.2688 YYY= -5973.8297 ZZZ= -4894.7123 XYY= -553.5529 XXY= -1396.8872 XXZ= -1138.1953 XZZ= 120.4858 YZZ= -2158.9105 YYZ= -2023.2911 XYZ= 223.1081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7836.3803 YYYY= -84708.9005 ZZZZ= -107805.2864 XXXY= -8338.0717 XXXZ= -5399.5029 YYYX= -10602.5847 YYYZ= -38180.9442 ZZZX= -464.5214 ZZZY= -50101.1937 XXYY= -12419.5367 XXZZ= -12286.9808 YYZZ= -34735.0472 XXYZ= -8938.5902 YYXZ= -830.4949 ZZXY= 338.3306 N-N= 2.801605217074D+03 E-N=-9.707810769038D+03 KE= 1.741004593994D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C21H13F2N5O1S1\J ACOL\30-Jun-2023\0\\# APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solve nt=dmso)\\isavuconazole_2113413_APF_dmso_NMR\\0,1\S,0,2.190301,5.35445 5,7.722096\F,0,-0.344022,7.429763,1.434628\F,0,2.934374,10.161149,4.81 2041\O,0,2.704716,5.928745,5.037168\H,0,1.758428,5.737537,4.980427\N,0 ,5.193133,6.072006,1.651738\N,0,4.919343,8.139144,2.531001\N,0,4.74613 4,7.191237,3.479993\N,0,1.870575,7.727008,8.747129\N,0,-0.08399,9.1449 21,15.957688\C,0,5.185163,7.417356,1.457157\C,0,4.908825,5.969111,2.93 7706\C,0,4.398262,7.547544,4.833168\C,0,2.893249,7.321125,5.129242\C,0 ,2.002714,8.10324,4.109092\C,0,1.188287,7.402111,3.213869\C,0,0.434955 ,8.117577,2.294479\C,0,0.419835,9.513665,2.277663\C,0,1.253676,10.2067 35,3.140483\C,0,2.034997,9.495756,4.012571\C,0,2.540037,7.843622,6.467 132\C,0,2.190756,7.122119,7.591763\C,0,1.766285,5.502501,9.34409\C,0,1 .638439,6.849372,9.728967\C,0,1.271643,7.319078,11.074097\C,0,1.088806 ,6.426553,12.139404\C,0,0.740125,6.891739,13.397803\C,0,0.569732,8.267 104,13.607342\C,0,0.752362,9.169077,12.548994\C,0,1.100447,8.693416,11 .29558\C,0,0.209337,8.751043,14.903689\H,0,5.38707,7.879767,0.500198\H ,0,4.812969,5.058651,3.511143\H,0,1.16259,6.319518,3.17675\H,0,-0.2879 31,10.011815,1.614677\H,0,2.549586,8.921494,6.592728\H,0,1.620498,4.61 941,9.951621\H,0,1.220843,5.35926,12.00007\H,0,0.60074,6.196377,14.218 062\H,0,0.620393,10.232799,12.714087\H,0,1.242892,9.383004,10.471304\H ,0,4.653379,8.595549,4.974116\H,0,4.97505,6.932545,5.528045\\Version=E S64L-G16RevA.03\HF=-1753.5476266\RMSD=6.937e-09\Dipole=0.2454688,-4.31 23935,3.3645987\Quadrupole=32.7294989,-85.5328538,52.8033549,-6.538420 5,32.4705774,-20.6408015\PG=C01 [X(C21H13F2N5O1S1)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 22 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 54.4 seconds. File lengths (MBytes): RWF= 263 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:32:26 2023.