Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_dmso_NMR.com Output=isavuconazole_2113413_CAM_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2107.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= 2109. 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 ---------------------------------------------------------------- # CAM-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=-40/1,2,3,8; 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_CAM_dmso_NMR ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.73442 5.27563 7.31985 F -1.12372 7.87771 3.7719 F 3.83472 9.71865 3.9631 O 3.1393 5.67718 4.87767 H 3.37608 5.42967 3.95784 N 5.3172 7.4077 0.96923 N 4.49403 6.00265 2.51845 N 4.9966 7.11335 3.10982 N 2.01729 7.54743 8.47193 N -0.4493 9.37475 15.43714 C 4.70663 6.22937 1.23655 C 5.47759 7.93699 2.16925 C 4.9343 7.25968 4.55475 C 3.53082 6.98692 5.0595 C 2.38102 8.04435 4.92094 C 1.04494 7.51996 4.56715 C 0.09133 8.34733 4.10548 C 0.28388 9.7778 4.19294 C 1.55931 10.21757 4.18229 C 2.58976 9.39565 4.38492 C 3.04026 7.61472 6.29161 C 2.29123 6.92756 7.3636 C 1.09118 5.48172 8.89618 C 1.33374 6.74352 9.35761 C 0.94274 7.29357 10.6687 C 0.24593 6.52276 11.60611 C -0.11422 7.05257 12.83213 C 0.22056 8.37447 13.14257 C 0.91636 9.15479 12.21528 C 1.27138 8.6142 10.99137 C -0.15017 8.92796 14.41207 H 4.4112 5.52065 0.47621 H 5.92489 8.8926 2.39926 H 0.83792 6.46649 4.69609 H -0.57929 10.3981 4.42826 H 3.64745 8.41988 6.6913 H 0.58197 4.66676 9.38805 H -0.02143 5.49667 11.38258 H -0.65382 6.44734 13.55113 H 1.17565 10.17923 12.45615 H 1.81029 9.21227 10.26768 H 5.27937 8.25605 4.811 H 5.59564 6.52181 5.01538 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.734419 5.275634 7.319850 2 9 0 -1.123718 7.877705 3.771903 3 9 0 3.834724 9.718654 3.963104 4 8 0 3.139297 5.677178 4.877670 5 1 0 3.376076 5.429668 3.957836 6 7 0 5.317196 7.407699 0.969233 7 7 0 4.494032 6.002650 2.518446 8 7 0 4.996597 7.113348 3.109819 9 7 0 2.017291 7.547426 8.471933 10 7 0 -0.449304 9.374753 15.437137 11 6 0 4.706626 6.229371 1.236549 12 6 0 5.477593 7.936990 2.169250 13 6 0 4.934300 7.259679 4.554751 14 6 0 3.530820 6.986918 5.059496 15 6 0 2.381021 8.044349 4.920940 16 6 0 1.044942 7.519964 4.567146 17 6 0 0.091333 8.347332 4.105482 18 6 0 0.283882 9.777799 4.192944 19 6 0 1.559305 10.217566 4.182285 20 6 0 2.589759 9.395653 4.384918 21 6 0 3.040263 7.614724 6.291612 22 6 0 2.291226 6.927556 7.363595 23 6 0 1.091176 5.481721 8.896183 24 6 0 1.333741 6.743518 9.357612 25 6 0 0.942742 7.293569 10.668701 26 6 0 0.245927 6.522756 11.606112 27 6 0 -0.114222 7.052571 12.832131 28 6 0 0.220557 8.374465 13.142570 29 6 0 0.916359 9.154788 12.215275 30 6 0 1.271377 8.614200 10.991370 31 6 0 -0.150169 8.927958 14.412065 32 1 0 4.411195 5.520654 0.476208 33 1 0 5.924885 8.892599 2.399255 34 1 0 0.837916 6.466487 4.696092 35 1 0 -0.579285 10.398099 4.428258 36 1 0 3.647452 8.419876 6.691296 37 1 0 0.581970 4.666755 9.388051 38 1 0 -0.021432 5.496673 11.382582 39 1 0 -0.653823 6.447337 13.551130 40 1 0 1.175653 10.179228 12.456150 41 1 0 1.810291 9.212267 10.267680 42 1 0 5.279373 8.256048 4.811003 43 1 0 5.595638 6.521811 5.015380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246680 0.000000 3 F 5.951424 5.292617 0.000000 4 O 2.845903 4.923245 4.201616 0.000000 5 H 3.744583 5.125973 4.313443 0.981540 0.000000 6 N 7.596863 7.039974 4.062204 4.797273 4.075819 7 N 5.585472 6.053602 4.041090 2.739923 1.910491 8 N 5.634125 6.203294 2.977526 2.938953 2.485960 9 N 2.562879 5.662623 5.324174 4.204218 5.168004 10 N 9.352100 11.780224 12.252534 11.749573 12.726806 11 C 6.837410 6.567948 4.513248 4.002399 3.132937 12 C 6.900931 6.793329 3.015171 4.232011 3.728549 13 C 4.671343 6.139576 2.757838 2.414668 2.476552 14 C 3.356300 4.910817 2.959192 1.379047 1.913799 15 C 3.720033 3.692053 2.415367 2.486032 2.958760 16 C 3.617979 2.337408 3.603053 2.806886 3.189793 17 C 4.739960 1.344683 3.989207 4.125055 4.395918 18 C 5.670193 2.401868 3.558764 5.043544 5.340710 19 C 5.856421 3.583570 2.339762 4.857474 5.125915 20 C 5.130301 4.058308 1.353586 3.791023 4.065677 21 C 2.869468 4.874098 3.237227 2.400651 3.214615 22 C 1.743787 5.046274 4.662183 2.909036 3.875534 23 C 1.714952 6.074927 7.057898 4.514582 5.441576 24 C 2.543167 6.206902 6.648840 4.946412 5.920719 25 C 3.989188 7.223385 7.694779 6.401063 7.377733 26 C 4.705631 8.067629 9.028222 7.372823 8.335994 27 C 6.079492 9.153560 10.067860 8.703479 9.673113 28 C 6.767466 9.479623 9.956487 9.170767 10.148323 29 C 6.299384 8.779714 8.771153 8.418769 9.386801 30 C 4.984023 7.641964 7.562215 7.035094 8.002600 31 C 8.196991 10.736102 11.210948 10.596832 11.574253 32 H 7.352591 6.859487 5.487619 4.584222 3.633385 33 H 7.406396 7.252377 2.738022 4.923512 4.573565 34 H 3.017607 2.587213 4.482713 2.439741 2.839414 35 H 6.320932 2.660751 4.490155 6.026352 6.368005 36 H 3.733769 5.619686 3.027363 3.327139 4.060393 37 H 2.444653 6.690343 8.095193 5.282463 6.154372 38 H 4.431440 8.050266 9.367162 7.234409 8.165440 39 H 6.775355 9.894445 11.080560 9.497885 10.455000 40 H 7.123134 9.273633 8.911488 9.030931 9.981058 41 H 4.918591 7.251523 6.640966 6.581437 7.521560 42 H 5.267246 6.497880 2.223772 3.351856 3.512671 43 H 4.666107 6.966666 3.798409 2.601150 2.690285 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184384 1.354970 0.000000 9 N 8.197524 6.630580 6.149549 0.000000 10 N 15.698473 14.237283 13.665085 7.611654 0.000000 11 C 1.353776 1.319037 2.091564 7.830745 15.431583 12 C 1.321332 2.197954 1.339557 7.200643 14.602469 13 C 3.608941 2.433207 1.453658 4.892449 12.324084 14 C 4.483129 2.890242 2.442484 3.774873 11.368315 15 C 4.964115 3.795435 3.314839 3.603995 10.971377 16 C 5.586567 4.289013 4.231396 4.024125 11.127880 17 C 6.166734 5.234499 5.155160 4.838911 11.390974 18 C 6.429925 5.897547 5.521063 5.127282 11.275278 19 C 5.686897 5.398750 4.754086 5.073508 11.463705 20 C 4.801851 4.315373 3.553542 4.521875 11.462455 21 C 5.792668 4.353046 3.768611 2.409315 9.945623 22 C 7.090479 5.402155 5.044617 1.299112 8.870251 23 C 9.187229 7.247505 7.169137 2.303218 7.766135 24 C 9.309885 7.570371 7.251773 1.377656 6.860268 25 C 10.640891 8.983584 8.579214 2.458636 5.385824 26 C 11.817110 10.045028 9.752162 3.743095 4.826384 27 C 13.052002 11.345062 10.983966 4.878479 3.505833 28 C 13.232555 11.694448 11.182892 5.072189 2.591202 29 C 12.202178 10.805749 10.184554 4.219985 3.506254 30 C 10.875087 9.433777 8.845828 2.835834 4.827425 31 C 14.591539 13.099015 12.550808 6.472165 1.157532 32 H 2.150547 2.099981 3.132934 8.588958 16.195923 33 H 2.149227 3.226973 2.128933 7.345488 14.520645 34 H 5.902483 4.280709 4.497702 4.100772 11.202008 35 H 7.461624 6.978961 6.604418 5.587473 11.057104 36 H 6.046036 4.896157 4.044031 2.566956 9.704892 37 H 10.040500 8.017501 8.055492 3.346294 7.734353 38 H 11.857099 9.960840 9.809835 4.102908 5.626899 39 H 13.959925 12.182704 11.890828 5.843226 3.488354 40 H 12.521302 11.278892 10.552400 4.848579 3.489119 41 H 10.100295 8.806517 8.111287 2.457489 5.644064 42 H 3.934504 3.309136 2.068756 4.954365 12.123694 43 H 4.151341 2.778083 2.083250 5.079785 12.381180 11 12 13 14 15 11 C 0.000000 12 C 2.092913 0.000000 13 C 3.481930 2.538608 0.000000 14 C 4.070789 3.611936 1.516220 0.000000 15 C 4.719886 4.143921 2.696115 1.568246 0.000000 16 C 5.115314 5.056897 3.898077 2.589621 1.478261 17 C 5.832449 5.738395 4.983890 3.819809 2.449376 18 C 6.394707 5.870140 5.300775 4.368356 2.816526 19 C 5.872707 4.960476 4.503156 3.885030 2.437971 20 C 4.941528 3.921284 3.176177 2.672575 1.468643 21 C 5.499966 4.799823 2.594247 1.467275 1.580481 22 C 6.622863 6.176821 3.871143 2.617057 2.687351 23 C 8.502967 8.397656 6.064550 4.789326 4.902379 24 C 8.808653 8.382627 6.024776 4.833239 4.740571 25 C 10.211015 9.655026 7.301648 6.185092 5.972359 26 C 11.292110 10.882314 8.499741 7.339220 7.180905 27 C 12.584743 12.072598 9.697705 8.585132 8.354448 28 C 12.902697 12.175449 9.859653 8.844163 8.507161 29 C 11.977337 11.100023 8.855446 7.920874 7.522342 30 C 10.613429 9.796972 7.528731 6.552882 6.197270 31 C 14.299128 13.510745 11.216132 10.236594 9.862512 32 H 1.080591 3.137240 4.464567 4.891985 5.499662 33 H 3.151004 1.079889 2.879904 4.054633 4.431410 34 H 5.195342 5.483969 4.174864 2.766703 2.218418 35 H 7.450245 6.917076 6.345494 5.378437 3.813959 36 H 5.972807 4.902193 2.750793 2.174797 2.208852 37 H 9.268308 9.315184 7.001915 5.728461 5.882160 38 H 11.217547 11.003632 8.618976 7.404103 7.349507 39 H 13.432454 13.013859 10.621763 9.482101 9.286598 40 H 12.407602 11.373418 9.224061 8.393339 7.924015 41 H 9.942221 8.981091 6.797764 5.919255 5.502490 42 H 4.148756 2.668323 1.085123 2.174828 2.908152 43 H 3.892997 3.180742 1.092701 2.117013 3.558202 16 17 18 19 20 16 C 0.000000 17 C 1.344262 0.000000 18 C 2.411858 1.446015 0.000000 19 C 2.773039 2.378785 1.349152 0.000000 20 C 2.436776 2.723820 2.345199 1.333580 0.000000 21 C 2.638952 3.743270 4.084230 3.662961 2.647668 22 C 3.118381 4.179784 4.712361 4.634718 3.879838 23 C 4.785095 5.671175 6.420940 6.698373 6.157607 24 C 4.861567 5.630334 6.081354 6.237299 5.774001 25 C 6.106609 6.701579 6.967132 7.141674 6.827690 26 C 7.154012 7.720908 8.096407 8.395820 8.117434 27 C 8.358953 8.824571 9.067574 9.361502 9.173710 28 C 8.657233 9.038053 9.059203 9.245322 9.129754 29 C 7.821960 8.191544 8.071305 8.128456 8.010791 30 C 6.520681 6.991364 6.967618 7.001237 6.781888 31 C 10.016645 10.325750 10.263579 10.451497 10.405269 32 H 5.662568 6.310542 6.998008 6.627916 5.797522 33 H 5.513413 6.102365 5.985133 4.898267 3.913948 34 H 1.081342 2.108029 3.394834 3.854218 3.427214 35 H 3.307728 2.181641 1.088670 2.160246 3.324096 36 H 3.477774 4.397463 4.404466 3.726551 2.718499 37 H 5.621056 6.457004 7.293885 7.672463 7.171125 38 H 7.188952 7.816339 8.373300 8.753847 8.425418 39 H 9.205884 9.663618 9.977320 10.338657 10.160356 40 H 8.326173 8.617729 8.320876 8.282844 8.231553 41 H 5.995476 6.455665 6.289051 6.172978 5.937010 42 H 4.304845 5.236588 5.258579 4.252264 2.951994 43 H 4.680391 5.870078 6.284315 5.535760 4.206157 21 22 23 24 25 21 C 0.000000 22 C 1.477296 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615463 2.219629 1.365242 0.000000 25 C 4.864323 3.588328 2.539025 1.474582 0.000000 26 C 6.102837 4.727162 3.023560 2.507554 1.399444 27 C 7.283212 5.975508 4.405932 3.776823 2.419852 28 C 7.447387 6.306962 5.211310 4.269083 2.794623 29 C 6.478622 5.512678 4.953620 3.762269 2.420067 30 C 5.120121 4.128633 3.772891 2.484453 1.398636 31 C 8.822993 7.722885 6.621362 5.702742 4.228292 32 H 6.331154 7.342325 9.050968 9.478684 10.911476 33 H 5.010434 6.458293 8.786860 8.609058 9.785826 34 H 2.952027 3.072502 4.321420 4.695994 6.030515 35 H 4.931571 5.375938 6.850078 6.427609 7.134270 36 H 1.084756 2.125642 4.475358 3.908027 4.940018 37 H 4.931700 3.482987 1.079534 2.208853 2.944550 38 H 6.306988 4.852635 2.724023 2.737082 2.160577 39 H 8.228588 6.869462 5.064185 4.650132 3.401988 40 H 6.932170 6.144265 5.894665 4.629258 3.402389 41 H 4.458037 3.726246 4.039196 2.673957 2.143563 42 H 2.759912 4.148450 6.475074 6.207045 7.351555 43 H 3.058295 4.074050 6.035942 6.088341 7.362411 26 27 28 29 30 26 C 0.000000 27 C 1.383305 0.000000 28 C 2.406278 1.398518 0.000000 29 C 2.783550 2.421141 1.397469 0.000000 30 C 2.409065 2.783338 2.406108 1.384275 0.000000 31 C 3.716889 2.452460 1.433670 2.452513 3.717579 32 H 11.925956 13.247453 13.643402 12.776013 11.401628 33 H 11.073976 12.194319 12.174836 11.023081 9.775330 34 H 6.935560 8.212502 8.681273 7.985689 6.665665 35 H 8.198832 9.057258 8.981875 8.026232 7.048524 36 H 6.270953 7.330046 7.305108 6.205909 4.916719 37 H 2.911608 4.247174 5.289059 5.314833 4.316044 38 H 1.083648 2.128526 3.381982 3.867122 3.397554 39 H 2.144372 1.083714 2.155292 3.402980 3.867048 40 H 3.867395 3.403105 2.154194 1.083850 2.145706 41 H 3.387050 3.865805 3.390304 2.143722 1.082515 42 H 8.632114 9.740519 9.747854 8.640999 7.374906 43 H 8.488649 9.694628 9.918419 8.981465 7.667449 31 32 33 34 35 31 C 0.000000 32 H 15.054032 0.000000 33 H 13.461617 4.166459 0.000000 34 H 10.071508 5.609843 6.085946 0.000000 35 H 10.100587 8.019542 6.977651 4.187812 0.000000 36 H 8.619185 6.900443 4.881781 3.961068 5.186522 37 H 6.628318 9.737199 9.759496 5.031801 7.667879 38 H 4.579089 11.772755 11.295626 6.810886 8.526300 39 H 2.673641 14.052286 13.176609 8.979830 9.941875 40 H 2.673777 13.254812 11.196060 8.609124 8.220387 41 H 4.593491 10.782654 8.885054 6.287083 6.419900 42 H 11.050420 5.198708 2.576511 4.789809 6.249700 43 H 11.273931 4.796801 3.545864 4.768745 7.314369 36 37 38 39 40 36 H 0.000000 37 H 5.545772 0.000000 38 H 6.634304 2.242992 0.000000 39 H 8.333619 4.693494 2.450771 0.000000 40 H 6.514495 6.336643 4.950948 4.298020 0.000000 41 H 4.097995 4.790010 4.289971 4.949519 2.475314 42 H 2.495097 7.476496 8.882473 10.717466 8.887486 43 H 3.194804 6.906399 8.552406 10.579241 9.395639 41 42 43 41 H 0.000000 42 H 6.536376 0.000000 43 H 7.010996 1.774647 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): 0.3202515 0.0637672 0.0616415 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 2859.4398341514 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= 3.85D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 35935563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1677 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1931 31. Error on total polarization charges = 0.01035 SCF Done: E(RCAM-B3LYP) = -1754.11959274 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0073 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 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=T 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= 6.67D+02 4.62D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 8.27D+00 9.51D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.11D-01 1.43D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 3.65D-03 3.21D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 9.95D-05 2.38D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 1.32D-06 2.95D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 2.09D-08 3.57D-05. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.95D-10 4.64D-06. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 4.28D-12 4.48D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 259.2806 Anisotropy = 148.9523 XX= 329.6331 YX= 10.6192 ZX= 54.3929 XY= 28.0188 YY= 269.7887 ZY= -133.1379 XZ= 45.2520 YZ= -102.6669 ZZ= 178.4199 Eigenvalues: 86.5036 332.7560 358.5821 2 F Isotropic = 319.3579 Anisotropy = 127.4701 XX= 322.4505 YX= 26.7924 ZX= -32.2612 XY= 18.6397 YY= 244.1632 ZY= 23.9870 XZ= -29.9576 YZ= 18.8081 ZZ= 391.4599 Eigenvalues: 232.6330 321.1026 404.3379 3 F Isotropic = 251.1930 Anisotropy = 158.8603 XX= 207.3480 YX= 58.5018 ZX= 14.5467 XY= 12.4406 YY= 247.6827 ZY= 38.2406 XZ= -36.3028 YZ= 119.6842 ZZ= 298.5482 Eigenvalues: 162.3507 234.1284 357.0998 4 O Isotropic = 261.7164 Anisotropy = 32.1370 XX= 282.2433 YX= 0.5547 ZX= 1.0693 XY= -3.1315 YY= 265.6624 ZY= -14.4239 XZ= 8.2077 YZ= -9.2891 ZZ= 237.2434 Eigenvalues: 232.6351 269.3729 283.1410 5 H Isotropic = 23.9236 Anisotropy = 22.8656 XX= 15.7762 YX= 3.7528 ZX= -9.0141 XY= 1.9402 YY= 21.9968 ZY= 7.1587 XZ= -8.2561 YZ= 6.4915 ZZ= 33.9977 Eigenvalues: 9.9172 22.6862 39.1673 6 N Isotropic = 14.1670 Anisotropy = 341.9503 XX= 168.8994 YX= -145.9919 ZX= 1.8146 XY= -146.7959 YY= -55.9658 ZY= -27.6480 XZ= -0.4659 YZ= -52.2894 ZZ= -70.4328 Eigenvalues: -145.2188 -54.4141 242.1338 7 N Isotropic = -11.3432 Anisotropy = 284.1918 XX= 120.3311 YX= -111.0374 ZX= 0.3534 XY= -123.3615 YY= -72.9591 ZY= -75.3728 XZ= -6.2688 YZ= -54.4482 ZZ= -81.4017 Eigenvalues: -169.7731 -42.3746 178.1179 8 N Isotropic = 48.3485 Anisotropy = 139.2689 XX= 126.3117 YX= -31.7921 ZX= 1.7195 XY= -31.4712 YY= 68.5883 ZY= -36.4274 XZ= -2.1592 YZ= -28.6059 ZZ= -49.8545 Eigenvalues: -58.5603 62.4113 141.1944 9 N Isotropic = -55.2335 Anisotropy = 409.7275 XX= 102.5370 YX= -101.7871 ZX= 178.3828 XY= -91.5296 YY= -55.9413 ZY= -13.2764 XZ= 196.5725 YZ= 16.1030 ZZ= -212.2962 Eigenvalues: -307.1965 -76.4222 217.9182 10 N Isotropic = 6.0630 Anisotropy = 372.6223 XX= -101.3444 YX= -28.0915 ZX= -91.6558 XY= -28.0929 YY= -53.3473 ZY= 125.9303 XZ= -91.5980 YZ= 125.8801 ZZ= 172.8806 Eigenvalues: -132.3335 -103.9554 254.4779 11 C Isotropic = 47.6210 Anisotropy = 113.7418 XX= 101.4087 YX= -45.1068 ZX= -9.7887 XY= -48.9104 YY= 21.4641 ZY= -35.0400 XZ= -10.8101 YZ= -34.9634 ZZ= 19.9904 Eigenvalues: -27.6959 47.1101 123.4489 12 C Isotropic = 53.3176 Anisotropy = 110.4400 XX= 100.8799 YX= -52.6579 ZX= 6.0640 XY= -56.4755 YY= 11.8095 ZY= 2.9538 XZ= 1.2128 YZ= -4.5795 ZZ= 47.2635 Eigenvalues: -14.1002 47.1087 126.9443 13 C Isotropic = 141.2535 Anisotropy = 25.6771 XX= 142.7935 YX= -3.6580 ZX= -10.1691 XY= 1.2410 YY= 129.9149 ZY= 6.2898 XZ= -10.3880 YZ= -0.0747 ZZ= 151.0521 Eigenvalues: 129.4590 135.9300 158.3715 14 C Isotropic = 116.8647 Anisotropy = 40.6958 XX= 118.9465 YX= 20.7859 ZX= 7.9750 XY= 13.3554 YY= 132.0756 ZY= -9.1076 XZ= 16.4264 YZ= -0.8876 ZZ= 99.5719 Eigenvalues: 89.8620 116.7369 143.9952 15 C Isotropic = 150.9429 Anisotropy = 65.8363 XX= 143.1068 YX= 31.2023 ZX= -16.0876 XY= 29.0690 YY= 167.7913 ZY= 26.1362 XZ= 26.8027 YZ= 12.1886 ZZ= 141.9306 Eigenvalues: 120.4829 137.5121 194.8338 16 C Isotropic = 73.1269 Anisotropy = 151.4237 XX= 43.6558 YX= -41.2396 ZX= -39.8727 XY= -33.6070 YY= 16.6663 ZY= 22.5516 XZ= -31.6917 YZ= 12.1481 ZZ= 159.0586 Eigenvalues: -9.8922 55.1969 174.0760 17 C Isotropic = 35.8596 Anisotropy = 84.7370 XX= 3.8069 YX= -58.4609 ZX= -18.0110 XY= -56.4745 YY= 14.5442 ZY= -10.3389 XZ= 8.0289 YZ= -17.5990 ZZ= 89.2276 Eigenvalues: -49.7800 65.0078 92.3509 18 C Isotropic = 55.6626 Anisotropy = 147.6428 XX= 43.8300 YX= 13.1955 ZX= 1.8613 XY= 23.7551 YY= -13.3963 ZY= -44.8718 XZ= 14.2713 YZ= -63.3955 ZZ= 136.5540 Eigenvalues: -35.9427 48.8394 154.0911 19 C Isotropic = 16.4867 Anisotropy = 139.2211 XX= -71.7342 YX= 16.8741 ZX= 65.5472 XY= -5.4141 YY= 12.6582 ZY= -19.3325 XZ= -88.9594 YZ= 21.8090 ZZ= 108.5360 Eigenvalues: -72.8841 13.0434 109.3008 20 C Isotropic = 29.3171 Anisotropy = 91.7234 XX= 8.7878 YX= -49.9838 ZX= 4.8989 XY= -40.6271 YY= 29.1883 ZY= 36.4882 XZ= 64.3473 YZ= 63.0156 ZZ= 49.9751 Eigenvalues: -59.1047 56.5899 90.4660 21 C Isotropic = 146.7774 Anisotropy = 22.7708 XX= 157.2725 YX= 6.2322 ZX= -11.3334 XY= 3.6381 YY= 148.3996 ZY= -15.8796 XZ= 3.2172 YZ= -3.7729 ZZ= 134.6602 Eigenvalues: 129.4739 148.9004 161.9579 22 C Isotropic = 31.2083 Anisotropy = 119.9902 XX= 73.3930 YX= -47.1034 ZX= 45.1045 XY= -30.8714 YY= 15.5964 ZY= -8.3903 XZ= 59.3019 YZ= 28.6274 ZZ= 4.6353 Eigenvalues: -39.0054 21.4284 111.2017 23 C Isotropic = 73.3975 Anisotropy = 124.5901 XX= 113.6444 YX= -52.1748 ZX= 53.3847 XY= -49.6799 YY= 45.8322 ZY= 23.4033 XZ= 46.7318 YZ= 9.3787 ZZ= 60.7160 Eigenvalues: -6.3960 70.1311 156.4576 24 C Isotropic = 49.2007 Anisotropy = 95.3095 XX= 82.6062 YX= -21.0647 ZX= 49.5283 XY= -30.5357 YY= 52.0375 ZY= 19.5565 XZ= 43.7068 YZ= -5.0979 ZZ= 12.9583 Eigenvalues: -15.4612 50.3229 112.7403 25 C Isotropic = 59.1425 Anisotropy = 178.9139 XX= 137.5817 YX= -33.3729 ZX= 64.0531 XY= -32.2444 YY= 36.6656 ZY= -41.3797 XZ= 64.8173 YZ= -39.3596 ZZ= 3.1803 Eigenvalues: -33.4012 32.4102 178.4185 26 C Isotropic = 72.9710 Anisotropy = 165.9065 XX= 146.2670 YX= -54.2583 ZX= 39.5997 XY= -53.5403 YY= -0.5165 ZY= -27.7488 XZ= 40.3672 YZ= -26.1540 ZZ= 73.1624 Eigenvalues: -20.2993 55.6369 183.5753 27 C Isotropic = 63.9671 Anisotropy = 176.6000 XX= 127.7083 YX= -62.1704 ZX= 70.5311 XY= -57.0912 YY= 32.9280 ZY= 8.3543 XZ= 74.6804 YZ= 19.6923 ZZ= 31.2651 Eigenvalues: -35.8400 46.0409 181.7005 28 C Isotropic = 85.9221 Anisotropy = 133.2010 XX= 147.1161 YX= -13.6369 ZX= 50.5433 XY= -13.7262 YY= 82.7758 ZY= -42.8753 XZ= 50.4741 YZ= -43.2428 ZZ= 27.8743 Eigenvalues: -5.8101 88.8535 174.7228 29 C Isotropic = 63.5914 Anisotropy = 177.2922 XX= 143.2046 YX= -52.7007 ZX= 43.7324 XY= -58.1187 YY= -14.8608 ZY= -27.5714 XZ= 39.4475 YZ= -39.7767 ZZ= 62.4304 Eigenvalues: -36.7803 45.7683 181.7862 30 C Isotropic = 71.1379 Anisotropy = 171.5998 XX= 134.5859 YX= -57.5964 ZX= 67.2822 XY= -58.0060 YY= 35.1982 ZY= 9.2297 XZ= 66.9820 YZ= 8.4501 ZZ= 43.6296 Eigenvalues: -19.9346 47.8106 185.5378 31 C Isotropic = 81.4955 Anisotropy = 314.1587 XX= -6.3715 YX= -26.7110 ZX= -75.1179 XY= -26.7191 YY= 28.2588 ZY= 106.6019 XZ= -75.1053 YZ= 106.5882 ZZ= 222.5993 Eigenvalues: -30.4301 -16.0180 290.9346 32 H Isotropic = 23.6475 Anisotropy = 4.5039 XX= 21.1409 YX= 1.3141 ZX= -0.7251 XY= 1.2139 YY= 23.3854 ZY= 0.5759 XZ= -1.2717 YZ= 0.6759 ZZ= 26.4163 Eigenvalues: 20.3481 23.9444 26.6501 33 H Isotropic = 23.4295 Anisotropy = 6.5651 XX= 22.3575 YX= 1.8234 ZX= -3.0538 XY= 1.8231 YY= 22.9534 ZY= -2.0003 XZ= -2.9152 YZ= -0.5037 ZZ= 24.9776 Eigenvalues: 20.0929 22.3893 27.8063 34 H Isotropic = 24.9964 Anisotropy = 8.7482 XX= 28.5218 YX= -0.5568 ZX= 3.2819 XY= -0.2730 YY= 21.6300 ZY= -1.1023 XZ= 3.8489 YZ= -1.8011 ZZ= 24.8373 Eigenvalues: 20.9078 23.2529 30.8285 35 H Isotropic = 24.5903 Anisotropy = 2.8571 XX= 24.8219 YX= -1.6876 ZX= 0.8001 XY= 1.4652 YY= 26.0683 ZY= -0.7125 XZ= -1.9452 YZ= -1.7583 ZZ= 22.8807 Eigenvalues: 22.3242 24.9516 26.4950 36 H Isotropic = 27.7661 Anisotropy = 10.0870 XX= 25.1575 YX= 6.3329 ZX= 0.9306 XY= 4.7902 YY= 27.6440 ZY= 4.5355 XZ= 0.5264 YZ= 2.0552 ZZ= 30.4968 Eigenvalues: 20.4613 28.3463 34.4907 37 H Isotropic = 23.7244 Anisotropy = 7.2022 XX= 20.1901 YX= 0.7008 ZX= -3.3730 XY= 1.6194 YY= 23.7657 ZY= 0.4447 XZ= -3.1456 YZ= 1.2549 ZZ= 27.2173 Eigenvalues: 18.5403 24.1070 28.5258 38 H Isotropic = 23.5414 Anisotropy = 9.3629 XX= 19.9242 YX= 1.4444 ZX= -4.1504 XY= 1.2840 YY= 22.7087 ZY= 1.1684 XZ= -4.2033 YZ= 0.7755 ZZ= 27.9912 Eigenvalues: 17.6240 23.2168 29.7833 39 H Isotropic = 23.7441 Anisotropy = 6.2839 XX= 20.6033 YX= 0.9588 ZX= -1.4139 XY= 1.2062 YY= 25.8901 ZY= 2.2988 XZ= -1.1813 YZ= 2.8105 ZZ= 24.7388 Eigenvalues: 19.6622 23.6367 27.9333 40 H Isotropic = 23.7325 Anisotropy = 6.9494 XX= 21.4413 YX= 1.4497 ZX= -3.0893 XY= 1.1822 YY= 22.9599 ZY= 0.1549 XZ= -3.2545 YZ= -0.4969 ZZ= 26.7963 Eigenvalues: 19.5884 23.2437 28.3655 41 H Isotropic = 23.0471 Anisotropy = 9.6673 XX= 18.0955 YX= 1.3648 ZX= -2.9216 XY= 1.2581 YY= 24.4457 ZY= 3.7724 XZ= -2.8575 YZ= 3.3949 ZZ= 26.6001 Eigenvalues: 16.4618 23.1876 29.4919 42 H Isotropic = 26.8665 Anisotropy = 6.0438 XX= 26.8334 YX= 2.5363 ZX= -1.1401 XY= 3.8707 YY= 28.3663 ZY= -0.1230 XZ= -0.3699 YZ= 1.0530 ZZ= 25.3998 Eigenvalues: 23.8158 25.8880 30.8957 43 H Isotropic = 26.9044 Anisotropy = 6.7138 XX= 29.1890 YX= -2.9959 ZX= 2.1157 XY= -1.4076 YY= 23.9176 ZY= -2.0725 XZ= 1.2433 YZ= -1.7788 ZZ= 27.6067 Eigenvalues: 22.7513 26.5817 31.3803 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 -- -89.00029 -24.79832 -24.78688 -19.25073 -14.51384 Alpha occ. eigenvalues -- -14.45251 -14.42077 -14.41752 -14.41143 -10.37302 Alpha occ. eigenvalues -- -10.36926 -10.35706 -10.34856 -10.34191 -10.32995 Alpha occ. eigenvalues -- -10.32390 -10.32119 -10.31800 -10.31506 -10.31120 Alpha occ. eigenvalues -- -10.31063 -10.30098 -10.30006 -10.29600 -10.28901 Alpha occ. eigenvalues -- -10.28823 -10.28735 -10.28071 -10.27655 -10.24885 Alpha occ. eigenvalues -- -8.06183 -6.02680 -6.02277 -6.01991 -1.31463 Alpha occ. eigenvalues -- -1.30629 -1.18601 -1.15006 -1.06748 -1.00445 Alpha occ. eigenvalues -- -0.99916 -0.99113 -0.96465 -0.94365 -0.93131 Alpha occ. eigenvalues -- -0.89458 -0.88897 -0.84837 -0.84458 -0.83797 Alpha occ. eigenvalues -- -0.83113 -0.79988 -0.74041 -0.72544 -0.71948 Alpha occ. eigenvalues -- -0.70253 -0.69970 -0.69617 -0.68478 -0.65625 Alpha occ. eigenvalues -- -0.64269 -0.63533 -0.63228 -0.62215 -0.60982 Alpha occ. eigenvalues -- -0.60679 -0.59065 -0.58341 -0.56586 -0.56220 Alpha occ. eigenvalues -- -0.55434 -0.54526 -0.53986 -0.53585 -0.53211 Alpha occ. eigenvalues -- -0.52205 -0.51516 -0.51010 -0.50601 -0.50500 Alpha occ. eigenvalues -- -0.50315 -0.49105 -0.48353 -0.47767 -0.47400 Alpha occ. eigenvalues -- -0.46924 -0.45639 -0.44832 -0.44563 -0.44239 Alpha occ. eigenvalues -- -0.43574 -0.43245 -0.42368 -0.42072 -0.40277 Alpha occ. eigenvalues -- -0.39552 -0.38903 -0.36555 -0.36096 -0.35744 Alpha occ. eigenvalues -- -0.35307 -0.34576 -0.34137 -0.33286 -0.32665 Alpha occ. eigenvalues -- -0.30727 -0.28597 -0.26944 Alpha virt. eigenvalues -- -0.05607 -0.02092 0.01450 0.03407 0.04445 Alpha virt. eigenvalues -- 0.06155 0.07708 0.08640 0.08931 0.09533 Alpha virt. eigenvalues -- 0.11280 0.12798 0.13810 0.15358 0.15954 Alpha virt. eigenvalues -- 0.16377 0.16923 0.17714 0.18312 0.18720 Alpha virt. eigenvalues -- 0.19043 0.19941 0.20239 0.21023 0.21372 Alpha virt. eigenvalues -- 0.21977 0.22796 0.23507 0.24318 0.24851 Alpha virt. eigenvalues -- 0.25050 0.25584 0.26063 0.26755 0.28742 Alpha virt. eigenvalues -- 0.29067 0.29864 0.30298 0.30721 0.31263 Alpha virt. eigenvalues -- 0.32782 0.33478 0.34969 0.35634 0.36007 Alpha virt. eigenvalues -- 0.37678 0.38201 0.38591 0.40194 0.40887 Alpha virt. eigenvalues -- 0.41497 0.42437 0.43506 0.44985 0.45736 Alpha virt. eigenvalues -- 0.46227 0.47961 0.48933 0.50780 0.52022 Alpha virt. eigenvalues -- 0.52660 0.53897 0.54968 0.55169 0.55311 Alpha virt. eigenvalues -- 0.56401 0.56848 0.57551 0.57623 0.58327 Alpha virt. eigenvalues -- 0.59157 0.59582 0.59815 0.60448 0.60599 Alpha virt. eigenvalues -- 0.60878 0.61408 0.61596 0.62297 0.62975 Alpha virt. eigenvalues -- 0.63741 0.63869 0.64117 0.64874 0.65154 Alpha virt. eigenvalues -- 0.65613 0.65789 0.66214 0.67438 0.67855 Alpha virt. eigenvalues -- 0.68333 0.68990 0.70245 0.70678 0.70880 Alpha virt. eigenvalues -- 0.70933 0.71356 0.72228 0.72523 0.73445 Alpha virt. eigenvalues -- 0.73606 0.74643 0.75248 0.76055 0.76768 Alpha virt. eigenvalues -- 0.77613 0.78099 0.79510 0.79970 0.81364 Alpha virt. eigenvalues -- 0.81906 0.82479 0.83141 0.83623 0.84129 Alpha virt. eigenvalues -- 0.84226 0.84904 0.85250 0.85623 0.87083 Alpha virt. eigenvalues -- 0.87405 0.88165 0.88323 0.88669 0.89163 Alpha virt. eigenvalues -- 0.89783 0.90086 0.90454 0.91445 0.91731 Alpha virt. eigenvalues -- 0.92150 0.92445 0.93357 0.94086 0.94822 Alpha virt. eigenvalues -- 0.95235 0.96913 0.97112 0.97493 0.98654 Alpha virt. eigenvalues -- 0.99154 0.99785 1.00797 1.02240 1.02723 Alpha virt. eigenvalues -- 1.04190 1.04714 1.05281 1.06371 1.07004 Alpha virt. eigenvalues -- 1.07880 1.08953 1.09533 1.10198 1.10972 Alpha virt. eigenvalues -- 1.13629 1.15641 1.16395 1.17230 1.17778 Alpha virt. eigenvalues -- 1.19849 1.20905 1.21412 1.23093 1.24194 Alpha virt. eigenvalues -- 1.25650 1.25761 1.26431 1.27127 1.29508 Alpha virt. eigenvalues -- 1.29808 1.31324 1.31492 1.33300 1.33490 Alpha virt. eigenvalues -- 1.35165 1.36703 1.37892 1.38315 1.38630 Alpha virt. eigenvalues -- 1.40397 1.40551 1.41000 1.41995 1.42617 Alpha virt. eigenvalues -- 1.43407 1.44090 1.44720 1.45160 1.46352 Alpha virt. eigenvalues -- 1.46808 1.47385 1.48253 1.48630 1.49383 Alpha virt. eigenvalues -- 1.50044 1.51401 1.52255 1.53785 1.54307 Alpha virt. eigenvalues -- 1.55576 1.56466 1.57872 1.58274 1.58466 Alpha virt. eigenvalues -- 1.59041 1.59643 1.59784 1.61230 1.62995 Alpha virt. eigenvalues -- 1.65102 1.67699 1.69571 1.71449 1.72216 Alpha virt. eigenvalues -- 1.72881 1.73704 1.74599 1.78031 1.78814 Alpha virt. eigenvalues -- 1.79087 1.80338 1.81679 1.82098 1.84178 Alpha virt. eigenvalues -- 1.84494 1.85466 1.86951 1.87297 1.87613 Alpha virt. eigenvalues -- 1.88102 1.88903 1.89932 1.90030 1.92052 Alpha virt. eigenvalues -- 1.93643 1.93945 1.94601 1.94951 1.96437 Alpha virt. eigenvalues -- 1.97028 1.98562 1.98782 1.99503 2.00003 Alpha virt. eigenvalues -- 2.00986 2.01019 2.01427 2.02504 2.03826 Alpha virt. eigenvalues -- 2.04009 2.04072 2.05028 2.05538 2.06484 Alpha virt. eigenvalues -- 2.07227 2.07777 2.08409 2.09439 2.10333 Alpha virt. eigenvalues -- 2.11727 2.12984 2.13783 2.13933 2.15607 Alpha virt. eigenvalues -- 2.17115 2.17522 2.18143 2.18882 2.19688 Alpha virt. eigenvalues -- 2.20870 2.21811 2.22511 2.24466 2.25081 Alpha virt. eigenvalues -- 2.26636 2.26856 2.28615 2.29780 2.31428 Alpha virt. eigenvalues -- 2.32426 2.33974 2.34515 2.34854 2.35316 Alpha virt. eigenvalues -- 2.35954 2.36917 2.37615 2.37756 2.39793 Alpha virt. eigenvalues -- 2.40893 2.42529 2.42917 2.43927 2.45375 Alpha virt. eigenvalues -- 2.45896 2.46670 2.47298 2.48050 2.48532 Alpha virt. eigenvalues -- 2.49336 2.51105 2.52200 2.52688 2.53955 Alpha virt. eigenvalues -- 2.54247 2.55313 2.55977 2.56371 2.56720 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0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000222 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H -0.005932 0.000000 0.000000 0.000000 -0.000000 0.000000 40 H -0.006084 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000205 -0.000000 -0.000000 -0.000000 0.000000 0.000086 42 H 0.000000 0.000004 0.001478 -0.000012 0.000000 0.001745 43 H -0.000000 -0.000001 -0.000008 -0.000008 -0.000000 0.000617 37 38 39 40 41 42 1 S -0.028015 0.000013 -0.000000 -0.000000 0.000131 -0.000012 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 0.010348 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002841 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000068 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000199 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003568 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033140 9 N 0.004557 0.000008 0.000001 -0.000004 0.018660 -0.000003 10 N 0.000000 -0.000001 0.000532 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000226 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002610 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.377287 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024530 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001430 16 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000205 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 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 0.000130 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000365 21 C -0.000069 0.000000 0.000000 -0.000000 -0.000042 0.000331 22 C 0.001819 -0.000001 -0.000000 0.000000 -0.000343 0.000249 23 C 0.358533 0.004775 0.000006 0.000001 0.000637 -0.000000 24 C -0.003107 -0.012023 -0.000179 -0.000177 -0.012174 0.000000 25 C -0.006912 -0.034062 0.002733 0.003000 -0.041017 0.000000 26 C 0.002648 0.371707 -0.028160 0.000563 0.004866 -0.000000 27 C 0.000123 -0.033575 0.377757 0.004129 0.000488 -0.000000 28 C -0.000000 0.003527 -0.040870 -0.041775 0.003766 0.000000 29 C 0.000003 0.000556 0.004060 0.378373 -0.036175 -0.000000 30 C -0.000254 0.004951 0.000619 -0.028470 0.375071 -0.000000 31 C 0.000000 -0.000222 -0.005932 -0.006084 -0.000205 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001478 34 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.001745 37 H 0.495075 0.001855 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001855 0.572312 -0.004775 0.000015 -0.000135 0.000000 39 H -0.000001 -0.004775 0.555504 -0.000136 0.000014 0.000000 40 H 0.000000 0.000015 -0.000136 0.557362 -0.004793 -0.000000 41 H -0.000010 -0.000135 0.000014 -0.004793 0.560207 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.516018 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020416 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000141 5 H 0.000243 6 N -0.000161 7 N -0.000048 8 N -0.040887 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001326 13 C 0.380543 14 C -0.039519 15 C 0.005417 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003976 22 C -0.000042 23 C 0.000000 24 C -0.000000 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 -0.000001 33 H -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000617 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020416 43 H 0.537426 Mulliken charges: 1 1 S 0.299155 2 F -0.293854 3 F -0.282717 4 O -0.565160 5 H 0.352267 6 N -0.496678 7 N -0.325269 8 N -0.244910 9 N -0.487242 10 N -0.501348 11 C 0.226082 12 C 0.283373 13 C -0.073167 14 C 0.315646 15 C -0.109201 16 C -0.118867 17 C 0.319590 18 C -0.141959 19 C -0.161303 20 C 0.326936 21 C -0.143295 22 C 0.109111 23 C -0.349502 24 C 0.256758 25 C 0.092509 26 C -0.137929 27 C -0.095198 28 C 0.077864 29 C -0.089010 30 C -0.128795 31 C 0.233387 32 H 0.149947 33 H 0.173917 34 H 0.150193 35 H 0.141776 36 H 0.182915 37 H 0.173758 38 H 0.125074 39 H 0.138827 40 H 0.137473 41 H 0.130969 42 H 0.168830 43 H 0.179048 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299155 2 F -0.293854 3 F -0.282717 4 O -0.212893 6 N -0.496678 7 N -0.325269 8 N -0.244910 9 N -0.487242 10 N -0.501348 11 C 0.376029 12 C 0.457290 13 C 0.274711 14 C 0.315646 15 C -0.109201 16 C 0.031327 17 C 0.319590 18 C -0.000183 19 C -0.161303 20 C 0.326936 21 C 0.039620 22 C 0.109111 23 C -0.175744 24 C 0.256758 25 C 0.092509 26 C -0.012855 27 C 0.043630 28 C 0.077864 29 C 0.048463 30 C 0.002174 31 C 0.233387 Electronic spatial extent (au): = 100052.9155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6804 Y= -5.3146 Z= -2.7764 Tot= 7.0356 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.9518 YY= -255.1308 ZZ= -297.0316 XY= 28.9134 XZ= 35.9197 YZ= -73.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.7529 YY= -19.4260 ZZ= -61.3269 XY= 28.9134 XZ= 35.9197 YZ= -73.2582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -944.8989 YYY= -4927.0428 ZZZ= -6322.4401 XYY= -141.1544 XXY= -1154.2271 XXZ= -1056.7605 XZZ= -86.0892 YZZ= -2978.6811 YYZ= -2159.0323 XYZ= 331.0365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.6153 YYYY= -72930.0499 ZZZZ= -117825.2643 XXXY= -6696.2902 XXXZ= -3783.5015 YYYX= -6317.1416 YYYZ= -38281.5257 ZZZX= -1798.5414 ZZZY= -59073.8491 XXYY= -10320.0318 XXZZ= -12013.4423 YYZZ= -39754.5146 XXYZ= -7968.1142 YYXZ= 1328.6928 ZZXY= 253.3166 N-N= 2.859439834151D+03 E-N=-9.824644520930D+03 KE= 1.741370273394D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP\6-31G(d,p)\C21H13F2N5 O1S1\JACOL\30-Jun-2023\0\\# CAM-B3LYP/6-31G(d,p) nmr=giao nosymm scrf= (cpcm, solvent=dmso)\\isavuconazole_2113413_CAM_dmso_NMR\\0,1\S,0,1.73 4419,5.275634,7.31985\F,0,-1.123718,7.877705,3.771903\F,0,3.834724,9.7 18654,3.963104\O,0,3.139297,5.677178,4.87767\H,0,3.376076,5.429668,3.9 57836\N,0,5.317196,7.407699,0.969233\N,0,4.494032,6.00265,2.518446\N,0 ,4.996597,7.113348,3.109819\N,0,2.017291,7.547426,8.471933\N,0,-0.4493 04,9.374753,15.437137\C,0,4.706626,6.229371,1.236549\C,0,5.477593,7.93 699,2.16925\C,0,4.9343,7.259679,4.554751\C,0,3.53082,6.986918,5.059496 \C,0,2.381021,8.044349,4.92094\C,0,1.044942,7.519964,4.567146\C,0,0.09 1333,8.347332,4.105482\C,0,0.283882,9.777799,4.192944\C,0,1.559305,10. 217566,4.182285\C,0,2.589759,9.395653,4.384918\C,0,3.040263,7.614724,6 .291612\C,0,2.291226,6.927556,7.363595\C,0,1.091176,5.481721,8.896183\ C,0,1.333741,6.743518,9.357612\C,0,0.942742,7.293569,10.668701\C,0,0.2 45927,6.522756,11.606112\C,0,-0.114222,7.052571,12.832131\C,0,0.220557 ,8.374465,13.14257\C,0,0.916359,9.154788,12.215275\C,0,1.271377,8.6142 ,10.99137\C,0,-0.150169,8.927958,14.412065\H,0,4.411195,5.520654,0.476 208\H,0,5.924885,8.892599,2.399255\H,0,0.837916,6.466487,4.696092\H,0, -0.579285,10.398099,4.428258\H,0,3.647452,8.419876,6.691296\H,0,0.5819 7,4.666755,9.388051\H,0,-0.021432,5.496673,11.382582\H,0,-0.653823,6.4 47337,13.55113\H,0,1.175653,10.179228,12.45615\H,0,1.810291,9.212267,1 0.26768\H,0,5.279373,8.256048,4.811003\H,0,5.595638,6.521811,5.01538\\ Version=ES64L-G16RevA.03\HF=-1754.1195927\RMSD=9.722e-09\Dipole=1.4479 945,-2.0909342,-1.0923364\Quadrupole=60.0377972,-14.4427813,-45.595015 9,21.4964038,26.705431,-54.4657016\PG=C01 [X(C21H13F2N5O1S1)]\\@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 28 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 7 minutes 11.6 seconds. File lengths (MBytes): RWF= 259 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:42:47 2023.