Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APFD_chloroform_NMR.com Output=isavuconazole_2113413_APFD_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-2723.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= 2725. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ----------------------------------------------------------------- # APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ----------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------------- isavuconazole_2113413_APFD_chloroform_NMR ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1843 5.32727 7.76383 F -0.09105 7.40585 1.28657 F 2.99554 10.13696 4.85487 O 2.69456 5.90334 5.07758 H 1.74405 5.73402 5.02604 N 4.82741 6.20175 1.54202 N 4.81118 8.21207 2.58178 N 4.68098 7.2098 3.47901 N 1.87691 7.70904 8.78121 N -0.08125 9.16675 15.97794 C 4.89879 7.55554 1.43986 C 4.68104 6.02333 2.8413 C 4.40846 7.49151 4.86292 C 2.90447 7.29605 5.17469 C 2.05571 8.087 4.12516 C 1.30261 7.38502 3.18051 C 0.62857 8.09367 2.19439 C 0.63142 9.49279 2.16503 C 1.41403 10.16224 3.08269 C 2.12985 9.47674 4.02408 C 2.54732 7.82495 6.50393 C 2.19339 7.10095 7.62912 C 1.75943 5.4866 9.39235 C 1.64307 6.83117 9.7673 C 1.27826 7.31026 11.10785 C 1.20968 6.44007 12.20494 C 0.85944 6.9135 13.46035 C 0.57399 8.27506 13.63322 C 0.644 9.15532 12.54376 C 0.99466 8.67141 11.29332 C 0.21273 8.7672 14.92626 H 5.02649 8.07273 0.49883 H 4.57297 5.08388 3.36222 H 1.27817 6.30216 3.15169 H -0.02173 10.00132 1.45612 H 2.55726 8.90212 6.63035 H 1.59642 4.60977 10.00516 H 1.44124 5.38607 12.09099 H 0.80931 6.23852 14.30829 H 0.42233 10.20818 12.68434 H 1.05175 9.34184 10.44256 H 4.70667 8.51953 5.05661 H 4.98062 6.81266 5.49997 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184296 5.327270 7.763833 2 9 0 -0.091048 7.405847 1.286571 3 9 0 2.995538 10.136960 4.854866 4 8 0 2.694555 5.903337 5.077580 5 1 0 1.744051 5.734023 5.026044 6 7 0 4.827405 6.201753 1.542021 7 7 0 4.811178 8.212071 2.581782 8 7 0 4.680980 7.209801 3.479011 9 7 0 1.876912 7.709043 8.781206 10 7 0 -0.081251 9.166749 15.977936 11 6 0 4.898788 7.555539 1.439856 12 6 0 4.681041 6.023330 2.841298 13 6 0 4.408459 7.491506 4.862919 14 6 0 2.904470 7.296051 5.174689 15 6 0 2.055713 8.087002 4.125159 16 6 0 1.302612 7.385015 3.180510 17 6 0 0.628567 8.093669 2.194388 18 6 0 0.631419 9.492790 2.165034 19 6 0 1.414028 10.162239 3.082686 20 6 0 2.129850 9.476742 4.024081 21 6 0 2.547318 7.824946 6.503932 22 6 0 2.193390 7.100949 7.629116 23 6 0 1.759426 5.486596 9.392354 24 6 0 1.643066 6.831174 9.767296 25 6 0 1.278259 7.310260 11.107853 26 6 0 1.209677 6.440074 12.204937 27 6 0 0.859439 6.913501 13.460349 28 6 0 0.573987 8.275061 13.633225 29 6 0 0.643997 9.155322 12.543757 30 6 0 0.994658 8.671405 11.293318 31 6 0 0.212725 8.767197 14.926257 32 1 0 5.026486 8.072735 0.498832 33 1 0 4.572971 5.083881 3.362220 34 1 0 1.278174 6.302158 3.151692 35 1 0 -0.021731 10.001321 1.456124 36 1 0 2.557256 8.902120 6.630346 37 1 0 1.596423 4.609768 10.005158 38 1 0 1.441235 5.386069 12.090989 39 1 0 0.809312 6.238523 14.308289 40 1 0 0.422326 10.208177 12.684344 41 1 0 1.051752 9.341836 10.442564 42 1 0 4.706672 8.519531 5.056606 43 1 0 4.980619 6.812662 5.499971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.173046 0.000000 3 F 5.679201 5.451488 0.000000 4 O 2.794311 4.938509 4.250148 0.000000 5 H 2.802633 4.488457 4.580543 0.966841 0.000000 6 N 6.816281 5.070136 5.460452 4.139840 4.675923 7 N 6.486620 5.134140 3.488360 4.004916 4.639225 8 N 5.304437 5.255233 3.647184 2.864988 3.632738 9 N 2.608136 7.754634 4.749974 4.200709 4.244950 10 N 9.345897 14.796522 11.581478 11.712076 11.621500 11 C 7.233694 4.994434 4.684911 4.563053 5.111852 12 C 5.563235 5.205897 4.880300 2.993573 3.671883 13 C 4.248073 5.748319 2.999139 2.346450 3.196002 14 C 3.331429 4.909444 2.860305 1.411788 1.951563 15 C 4.568654 3.623553 2.370247 2.466499 2.538747 16 C 5.100836 2.351537 3.639048 2.780602 2.515281 17 C 6.410302 1.347248 4.105573 4.168772 3.851040 18 C 7.149093 2.376760 3.638572 5.061979 4.853005 19 C 6.773727 3.617869 2.375381 4.874177 4.847128 20 C 5.586307 4.088393 1.369492 3.768020 3.893676 21 C 2.820908 5.861525 2.875018 2.397653 2.683533 22 C 1.778811 6.748296 4.190139 2.862827 2.974286 23 C 1.690556 8.532965 6.613823 4.434570 4.373342 24 C 2.562913 8.675258 6.073662 4.894890 4.867588 25 C 3.991945 9.916739 7.073834 6.352127 6.299991 26 C 4.680985 11.037904 8.419015 7.300148 7.233296 27 C 6.059841 12.220749 9.434402 8.640538 8.562196 28 C 6.762568 12.395066 9.294631 9.128031 9.050386 29 C 6.314600 11.416006 8.100148 8.397856 8.332551 30 C 5.005571 10.144722 6.899640 7.013362 6.961934 31 C 8.186605 13.710820 10.538179 10.552612 10.467059 32 H 8.270179 5.220577 5.230756 5.577555 6.061320 33 H 5.013901 5.608290 5.499990 2.672530 3.345711 34 H 4.800345 2.563508 4.533856 2.423683 2.013210 35 H 8.154784 2.601930 4.546840 6.106278 5.837135 36 H 3.768746 6.148844 2.206638 3.379739 3.643065 37 H 2.425684 9.310176 7.683286 5.211549 5.106596 38 H 4.390886 11.097876 8.794788 7.143268 7.079987 39 H 6.749138 13.104901 10.456797 9.427220 9.342822 40 H 7.151169 11.748440 8.241797 9.030921 8.967417 41 H 4.957317 9.427951 5.969330 6.580663 6.544790 42 H 4.886920 6.202546 2.363209 3.300534 4.066585 43 H 3.892414 6.620152 3.925260 2.496272 3.444335 6 7 8 9 10 6 N 0.000000 7 N 2.263348 0.000000 8 N 2.188500 1.351487 0.000000 9 N 7.961352 6.877195 6.018747 0.000000 10 N 15.533247 14.293502 13.517826 7.599489 0.000000 11 C 1.359511 1.320115 2.079694 7.940448 15.451620 12 C 1.319613 2.207911 1.346993 6.781392 14.322422 13 C 3.587108 2.425898 1.438342 4.670013 12.104030 14 C 4.253404 3.346311 2.457387 3.772718 11.363282 15 C 4.231908 3.160734 2.842361 4.674783 12.092179 16 C 4.063117 3.654112 3.396053 5.639380 12.994759 17 C 4.651362 4.202181 4.342065 6.715093 13.843466 18 C 5.368926 4.391390 4.830892 6.964678 13.835117 19 C 5.450710 3.949011 4.421192 6.221379 13.019767 20 C 4.915585 3.296838 3.456065 5.081238 12.160580 21 C 5.696851 4.545128 3.752474 2.376732 9.923032 22 C 6.693229 5.793357 4.839765 1.340615 8.896309 23 C 8.458822 7.945143 6.817077 2.307938 7.765405 24 C 8.842586 7.973420 6.993912 1.340788 6.855671 25 C 10.263058 9.273007 8.353911 2.435303 5.386328 26 C 11.262439 10.426691 9.422537 3.711795 4.830815 27 C 12.581649 11.646705 10.692010 4.854124 3.507174 28 C 12.984120 11.836053 11.005009 5.055698 2.592704 29 C 12.135183 10.839560 10.111968 4.215281 3.509943 30 C 10.764614 9.521957 8.762913 2.831116 4.832038 31 C 14.388000 13.184840 12.386696 6.453748 1.162795 32 H 2.151383 2.098679 3.121778 8.868473 16.336723 33 H 2.151162 3.232862 2.131863 6.597395 14.053038 34 H 3.898482 4.056437 3.536954 5.833459 13.212360 35 H 6.161024 5.274991 5.830964 7.906719 14.545896 36 H 6.191656 4.684784 4.159935 2.551960 9.716439 37 H 9.197736 8.855380 7.672370 3.343985 7.697710 38 H 11.109105 10.477014 9.380198 4.067024 5.632039 39 H 13.383722 12.546744 11.541510 5.818148 3.486450 40 H 12.633587 11.194115 10.576604 4.857569 3.490832 41 H 10.165399 8.786441 8.136826 2.471237 5.652848 42 H 4.211767 2.496038 2.050575 4.747323 11.942301 43 H 4.007749 3.240815 2.081293 4.604671 11.872321 11 12 13 14 15 11 C 0.000000 12 C 2.087850 0.000000 13 C 3.458596 2.513323 0.000000 14 C 4.241888 3.196989 1.548349 0.000000 15 C 3.946692 3.577623 2.536596 1.564450 0.000000 16 C 3.998929 3.658283 3.533854 2.559417 1.397250 17 C 4.369633 4.596449 4.665966 3.833813 2.400972 18 C 4.742285 5.375307 5.054676 4.364682 2.801240 19 C 4.651594 5.278467 4.389608 3.848757 2.409381 20 C 4.246912 4.453494 3.136379 2.584443 1.395382 21 C 5.589889 4.605810 2.503588 1.474508 2.443135 22 C 6.769990 5.502079 3.565236 2.562794 3.642660 23 C 8.796496 7.193070 5.617190 4.730111 5.881602 24 C 8.970546 7.606008 5.668893 4.785320 5.794919 25 C 10.326595 9.031669 6.987861 6.152008 7.068648 26 C 11.434193 9.995088 8.077310 7.282129 8.289208 27 C 12.697275 11.320834 9.319090 8.542872 9.484406 28 C 12.957618 11.764518 9.603926 8.828162 9.624666 29 C 11.998299 10.965619 8.714054 7.929047 8.602735 30 C 10.657303 9.593663 7.375380 6.555654 7.269791 31 C 14.328654 13.173492 10.977356 10.222663 10.978296 32 H 1.081353 3.131540 4.445789 5.193248 4.687851 33 H 3.148132 1.079631 2.841799 3.310987 3.992167 34 H 4.196450 3.428351 3.760523 2.779421 2.176666 35 H 5.494872 6.313413 6.126337 5.450584 3.886404 36 H 5.851260 5.211025 2.922428 2.195211 2.681776 37 H 9.640933 7.926785 6.531048 5.679836 6.846641 38 H 11.406485 9.821366 8.092112 7.322861 8.433687 39 H 13.566684 12.104895 10.185227 9.430308 10.424324 40 H 12.390065 11.512391 9.189355 8.428312 8.968109 41 H 9.951849 9.053368 6.769316 5.947126 6.518600 42 H 3.747942 3.337554 1.087787 2.181463 2.842931 43 H 4.128329 2.789504 1.092717 2.156355 3.474065 16 17 18 19 20 16 C 0.000000 17 C 1.388871 0.000000 18 C 2.434010 1.399432 0.000000 19 C 2.781179 2.384325 1.379393 0.000000 20 C 2.402344 2.741262 2.387804 1.366943 0.000000 21 C 3.576027 4.725038 5.027764 4.295603 3.008716 22 C 4.545797 5.741989 6.165780 5.536147 4.317952 23 C 6.511504 7.738629 8.340033 7.860843 6.699017 24 C 6.618791 7.744162 8.118006 7.472112 6.341964 25 C 7.927733 8.971382 9.227993 8.517953 7.456452 26 C 9.074240 10.162832 10.509667 9.854529 8.774650 27 C 10.300185 11.329959 11.588307 10.888423 9.860391 28 C 10.515813 11.440405 11.532804 10.750860 9.808180 29 C 9.551867 10.403691 10.384216 9.545611 8.654245 30 C 8.219932 9.124600 9.172360 8.355414 7.401286 31 C 11.876904 12.756451 12.788690 11.985802 11.092171 32 H 4.640215 4.713496 4.910132 4.908379 4.773795 33 H 4.002934 5.097154 6.033868 5.987218 5.069924 34 H 1.083516 2.132588 3.401752 3.863087 3.400647 35 H 3.401830 2.146406 1.089845 2.175546 3.391001 36 H 3.972041 4.904198 4.898648 3.934560 2.702866 37 H 7.373204 8.607116 9.286694 8.876025 7.729506 38 H 9.132997 10.292436 10.772444 10.196179 9.070987 39 H 11.197556 12.256461 12.573008 11.906947 10.862542 40 H 9.953291 10.702937 10.545681 9.652845 8.857245 41 H 7.525258 8.352809 8.289570 7.414318 6.509794 42 H 4.049011 5.000459 5.090787 4.175686 2.936388 43 H 4.385798 5.613218 6.100855 5.457427 4.171625 21 22 23 24 25 21 C 0.000000 22 C 1.384007 0.000000 23 C 3.798899 2.429705 0.000000 24 C 3.529136 2.224286 1.400718 0.000000 25 C 4.803280 3.603177 2.549551 1.469592 0.000000 26 C 6.017359 4.726794 3.020259 2.506567 1.401970 27 C 7.216052 5.984801 4.403932 3.776174 2.422203 28 C 7.411036 6.328533 5.212081 4.262997 2.793626 29 C 6.470859 5.547501 4.963373 3.756133 2.422470 30 C 5.105435 4.162892 3.787023 2.477020 1.402691 31 C 8.790547 7.742589 6.616548 5.692885 4.223534 32 H 6.501454 7.733806 9.821229 9.944518 11.277495 33 H 4.635414 5.285581 6.666388 7.256885 8.706706 34 H 3.894499 4.639290 6.312100 6.646745 8.019774 35 H 6.067700 7.171105 9.302635 9.049694 10.103844 36 H 1.084612 2.091449 4.464418 3.868464 4.921171 37 H 4.847696 3.493985 1.082093 2.234591 2.934250 38 H 6.195704 4.838890 2.719188 2.743832 2.166940 39 H 8.151404 6.875377 5.063055 4.654782 3.407539 40 H 6.956499 6.192484 5.909176 4.626394 3.408206 41 H 4.477778 3.773646 4.057908 2.666283 2.149701 42 H 2.690727 3.866105 6.056704 5.867438 7.059316 43 H 2.820215 3.519235 5.223522 5.417533 6.738206 26 27 28 29 30 26 C 0.000000 27 C 1.386672 0.000000 28 C 2.410661 1.401861 0.000000 29 C 2.794166 2.431526 1.402391 0.000000 30 C 2.419942 2.793660 2.410232 1.385906 0.000000 31 C 3.716853 2.450166 1.429909 2.452130 3.717370 32 H 12.420407 13.664151 13.870038 12.863064 11.538413 33 H 9.557440 10.913755 11.474713 10.784901 9.411534 34 H 9.054555 10.335255 10.688815 9.836341 8.484090 35 H 11.390164 12.426283 12.313271 11.139772 9.978583 36 H 6.241290 7.313421 7.305263 6.220378 4.923236 37 H 2.887667 4.217662 5.257625 5.292793 4.303298 38 H 1.085140 2.132295 3.387755 3.879157 3.410153 39 H 2.150582 1.084947 2.158374 3.413007 3.878572 40 H 3.879221 3.412937 2.158776 1.085084 2.150392 41 H 3.398694 3.878250 3.398027 2.148503 1.084675 42 H 8.225068 9.381014 9.523510 8.542072 7.259386 43 H 7.701649 8.964481 9.365193 8.597050 7.273629 31 32 33 34 35 31 C 0.000000 32 H 15.225149 0.000000 33 H 12.895950 4.163882 0.000000 34 H 12.076919 4.921631 3.519120 0.000000 35 H 13.528581 5.488201 6.994691 4.271828 0.000000 36 H 8.621901 6.661865 5.415044 4.527349 5.884895 37 H 6.589086 10.683057 7.294741 7.066503 10.235880 38 H 4.580394 12.427804 9.278496 8.987594 11.685083 39 H 2.670579 14.555068 11.632487 11.166626 13.417430 40 H 2.673299 13.200193 11.418768 10.337355 11.238901 41 H 4.597573 10.783642 8.981115 7.902387 9.074326 42 H 10.847438 4.590775 3.833081 4.505556 6.125110 43 H 10.742806 5.157643 2.779360 4.413970 7.179398 36 37 38 39 40 36 H 0.000000 37 H 5.544082 0.000000 38 H 6.589897 2.231013 0.000000 39 H 8.312693 4.667903 2.458134 0.000000 40 H 6.550924 6.316544 4.964169 4.306403 0.000000 41 H 4.122244 4.783352 4.303149 4.963180 2.484412 42 H 2.691286 7.031932 8.364461 10.294953 8.910080 43 H 3.393563 6.049978 7.616031 9.762986 9.160937 41 42 43 41 H 0.000000 42 H 6.560729 0.000000 43 H 6.801613 1.784663 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): 0.3397143 0.0578700 0.0550342 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2815.7465460550 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 2815.7017141246 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.00D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36624108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2071 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2548 1763. EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00815 SCF Done: E(RAPFD) = -1753.58404148 A.U. after 19 cycles NFock= 19 Conv=0.87D-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 largest alpha MO coefficient is 0.10285090D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35547885D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 1.57D+03 1.49D+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= 3.92D+01 5.21D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.37D-01 2.70D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.05D-02 5.13D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.29D-04 3.60D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 6.55D-07 3.08D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 3.96D-09 1.92D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.75D-11 1.13D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.58D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-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 = 213.2575 Anisotropy = 319.9397 XX= 396.3523 YX= -43.1280 ZX= 102.2765 XY= 15.6418 YY= 125.5287 ZY= -80.2230 XZ= 79.7763 YZ= -37.9670 ZZ= 117.8915 Eigenvalues: 51.8040 161.4179 426.5506 2 F Isotropic = 291.7258 Anisotropy = 66.5261 XX= 333.3349 YX= -1.7550 ZX= 0.7759 XY= 3.1111 YY= 246.1376 ZY= 18.4556 XZ= -19.1757 YZ= 44.5004 ZZ= 295.7048 Eigenvalues: 230.6475 308.4534 336.0765 3 F Isotropic = 300.5903 Anisotropy = 114.0270 XX= 330.6944 YX= -45.8757 ZX= -27.0475 XY= 17.2365 YY= 270.0692 ZY= 26.2457 XZ= -62.0645 YZ= 60.9116 ZZ= 301.0073 Eigenvalues: 236.6135 288.5491 376.6083 4 O Isotropic = 265.0805 Anisotropy = 77.0432 XX= 308.1362 YX= 20.4700 ZX= 22.4365 XY= -0.0747 YY= 239.0237 ZY= -12.3466 XZ= 24.2684 YZ= -18.4707 ZZ= 248.0816 Eigenvalues: 221.5373 257.2615 316.4427 5 H Isotropic = 29.6071 Anisotropy = 14.2509 XX= 35.8050 YX= 7.6311 ZX= 1.6255 XY= 4.3533 YY= 27.3469 ZY= -1.2702 XZ= 3.2985 YZ= -1.2418 ZZ= 25.6693 Eigenvalues: 22.5407 27.1729 39.1076 6 N Isotropic = 8.5575 Anisotropy = 341.6550 XX= 232.0783 YX= -21.0236 ZX= 33.8309 XY= -18.2901 YY= -112.6318 ZY= 33.6442 XZ= 35.2434 YZ= 60.1142 ZZ= -93.7740 Eigenvalues: -154.5976 -56.0575 236.3275 7 N Isotropic = -30.6334 Anisotropy = 294.6692 XX= 160.2587 YX= -11.9503 ZX= 49.1462 XY= -21.7520 YY= -101.6206 ZY= 85.2825 XZ= 33.1439 YZ= 64.4295 ZZ= -150.5381 Eigenvalues: -209.8814 -47.8315 165.8128 8 N Isotropic = 54.0498 Anisotropy = 133.8961 XX= 139.7866 YX= -3.4926 ZX= 24.1503 XY= -3.8521 YY= 70.9850 ZY= -1.5756 XZ= 25.7041 YZ= -12.2678 ZZ= -48.6223 Eigenvalues: -52.1963 71.0317 143.3138 9 N Isotropic = -82.4267 Anisotropy = 454.1386 XX= 179.6104 YX= -1.1452 ZX= 159.7265 XY= -1.6033 YY= -65.0057 ZY= 29.5381 XZ= 147.2208 YZ= 46.6928 ZZ= -361.8848 Eigenvalues: -406.4140 -61.1984 220.3323 10 N Isotropic = -6.8961 Anisotropy = 373.1988 XX= -117.0598 YX= -34.4291 ZX= -87.0908 XY= -35.1101 YY= -78.5835 ZY= 112.1524 XZ= -86.9618 YZ= 112.1505 ZZ= 174.9550 Eigenvalues: -141.6471 -120.9443 241.9030 11 C Isotropic = 50.4031 Anisotropy = 109.7011 XX= 122.2798 YX= -8.3943 ZX= 8.9473 XY= -9.0744 YY= 22.4153 ZY= 36.1165 XZ= 12.0492 YZ= 40.7844 ZZ= 6.5143 Eigenvalues: -26.0561 53.7283 123.5372 12 C Isotropic = 55.7757 Anisotropy = 111.1703 XX= 127.4499 YX= -12.5950 ZX= 17.8320 XY= -8.6421 YY= -9.2468 ZY= 10.5320 XZ= 7.2906 YZ= 21.5178 ZZ= 49.1241 Eigenvalues: -14.6338 52.0718 129.8892 13 C Isotropic = 139.4127 Anisotropy = 29.6504 XX= 143.3193 YX= -0.5317 ZX= -14.3381 XY= 0.9746 YY= 126.1930 ZY= 4.6321 XZ= -10.3374 YZ= 6.3404 ZZ= 148.7260 Eigenvalues: 124.2662 134.7924 159.1797 14 C Isotropic = 104.7917 Anisotropy = 13.2140 XX= 102.2885 YX= -0.3783 ZX= 3.0902 XY= -9.3268 YY= 105.1208 ZY= 0.1489 XZ= 9.4264 YZ= 14.2320 ZZ= 106.9658 Eigenvalues: 92.5281 108.2460 113.6010 15 C Isotropic = 82.2650 Anisotropy = 114.1565 XX= 111.6807 YX= 30.7246 ZX= -55.7354 XY= 21.8223 YY= 54.1063 ZY= 24.0849 XZ= -61.1516 YZ= 2.9043 ZZ= 81.0080 Eigenvalues: 16.3915 72.0341 158.3693 16 C Isotropic = 92.3904 Anisotropy = 126.3382 XX= 145.6078 YX= -30.8077 ZX= -42.9578 XY= -8.8887 YY= 22.0325 ZY= -4.4486 XZ= -46.4749 YZ= -14.3846 ZZ= 109.5308 Eigenvalues: 15.6397 84.9156 176.6158 17 C Isotropic = 39.3128 Anisotropy = 73.1323 XX= 60.3895 YX= -21.4168 ZX= -35.4998 XY= -36.5675 YY= 22.1302 ZY= -42.3807 XZ= -40.5520 YZ= -29.6754 ZZ= 35.4186 Eigenvalues: -31.7452 61.6159 88.0676 18 C Isotropic = 78.5774 Anisotropy = 113.5096 XX= 99.3334 YX= 26.9879 ZX= -63.3633 XY= 21.3226 YY= 42.4823 ZY= 16.7016 XZ= -50.2255 YZ= 7.8341 ZZ= 93.9167 Eigenvalues: 15.2605 66.2214 154.2505 19 C Isotropic = -33.0958 Anisotropy = 218.4926 XX= -41.2784 YX= -12.2149 ZX= -161.5363 XY= 18.2902 YY= 4.8084 ZY= 12.6505 XZ= -166.8858 YZ= 0.6245 ZZ= -62.8175 Eigenvalues: -216.8279 4.9745 112.5659 20 C Isotropic = 46.0419 Anisotropy = 57.2276 XX= 65.6318 YX= -24.3943 ZX= -21.1925 XY= -36.6447 YY= 9.3899 ZY= -27.2050 XZ= -17.5034 YZ= -26.8889 ZZ= 63.1039 Eigenvalues: -17.2469 71.1790 84.1936 21 C Isotropic = 34.7412 Anisotropy = 165.6621 XX= 124.5279 YX= -3.5559 ZX= 56.3250 XY= -11.2697 YY= -40.2251 ZY= 8.6974 XZ= 45.0965 YZ= 4.1647 ZZ= 19.9207 Eigenvalues: -42.1715 1.2125 145.1826 22 C Isotropic = 33.9704 Anisotropy = 93.9690 XX= 89.7766 YX= -2.9025 ZX= 23.9681 XY= 4.8564 YY= -5.7893 ZY= -18.6396 XZ= 22.2180 YZ= -5.1629 ZZ= 17.9240 Eigenvalues: -11.8033 17.0981 96.6164 23 C Isotropic = 58.2044 Anisotropy = 141.9743 XX= 143.7117 YX= -32.7147 ZX= 30.9508 XY= -10.0518 YY= -18.2249 ZY= 37.4138 XZ= 26.6939 YZ= 18.4993 ZZ= 49.1263 Eigenvalues: -33.4861 55.2453 152.8539 24 C Isotropic = 38.2206 Anisotropy = 106.0912 XX= 99.9162 YX= -0.0897 ZX= 33.4315 XY= -3.0308 YY= 21.8594 ZY= 16.0050 XZ= 31.2720 YZ= -12.7214 ZZ= -7.1138 Eigenvalues: -16.2378 21.9515 108.9480 25 C Isotropic = 64.2912 Anisotropy = 169.3876 XX= 162.8750 YX= 33.1963 ZX= 40.1432 XY= 27.7710 YY= 36.8173 ZY= -15.7576 XZ= 40.7346 YZ= -10.6519 ZZ= -6.8187 Eigenvalues: -22.8302 38.4875 177.2163 26 C Isotropic = 72.3196 Anisotropy = 166.0176 XX= 171.1673 YX= 39.2377 ZX= 19.6456 XY= 37.5902 YY= -10.9816 ZY= 1.6298 XZ= 25.8874 YZ= 1.6171 ZZ= 56.7730 Eigenvalues: -18.8683 52.8291 182.9980 27 C Isotropic = 65.2740 Anisotropy = 174.7731 XX= 171.7083 YX= 20.8854 ZX= 29.7020 XY= 22.7691 YY= 20.2601 ZY= 35.5893 XZ= 28.0035 YZ= 48.2424 ZZ= 3.8538 Eigenvalues: -31.0290 45.0617 181.7894 28 C Isotropic = 84.2360 Anisotropy = 135.4980 XX= 162.4587 YX= 22.0447 ZX= 38.4639 XY= 23.0772 YY= 75.6522 ZY= -24.1474 XZ= 38.2488 YZ= -25.2111 ZZ= 14.5971 Eigenvalues: -5.5438 83.6838 174.5680 29 C Isotropic = 64.5731 Anisotropy = 175.8896 XX= 168.7450 YX= 40.1788 ZX= 27.1517 XY= 37.1371 YY= -23.3118 ZY= 2.4092 XZ= 30.0360 YZ= -10.5172 ZZ= 48.2861 Eigenvalues: -31.9581 43.8446 181.8328 30 C Isotropic = 70.6287 Anisotropy = 171.8847 XX= 174.3165 YX= 26.7838 ZX= 28.6221 XY= 22.8376 YY= 18.7152 ZY= 37.4578 XZ= 27.2905 YZ= 39.4318 ZZ= 18.8542 Eigenvalues: -19.6874 46.3549 185.2185 31 C Isotropic = 81.3451 Anisotropy = 310.9074 XX= -8.9667 YX= -28.6519 ZX= -72.3497 XY= -28.7285 YY= 20.2585 ZY= 93.8702 XZ= -72.2226 YZ= 93.9434 ZZ= 232.7434 Eigenvalues: -29.3883 -15.1932 288.6167 32 H Isotropic = 24.1059 Anisotropy = 4.5590 XX= 22.2460 YX= 0.0056 ZX= -2.2622 XY= 0.0152 YY= 23.9991 ZY= 0.4171 XZ= -2.1419 YZ= 0.6128 ZZ= 26.0727 Eigenvalues: 21.2240 23.9486 27.1452 33 H Isotropic = 23.0639 Anisotropy = 7.4566 XX= 20.9556 YX= -2.9226 ZX= -2.0691 XY= -1.7826 YY= 24.8444 ZY= 3.0412 XZ= -2.2892 YZ= 1.6971 ZZ= 23.3916 Eigenvalues: 19.4720 21.6847 28.0349 34 H Isotropic = 25.5399 Anisotropy = 8.9040 XX= 26.3260 YX= -0.3842 ZX= 4.1230 XY= -0.0239 YY= 23.0055 ZY= -0.9932 XZ= 4.9523 YZ= -1.1804 ZZ= 27.2881 Eigenvalues: 21.9127 23.2311 31.4759 35 H Isotropic = 23.8188 Anisotropy = 4.8822 XX= 22.0292 YX= -1.2339 ZX= 1.7653 XY= 0.3482 YY= 26.9023 ZY= 0.4439 XZ= 1.4987 YZ= -1.6169 ZZ= 22.5251 Eigenvalues: 20.6261 23.7568 27.0736 36 H Isotropic = 22.7484 Anisotropy = 12.7246 XX= 17.6542 YX= -0.2654 ZX= -4.7039 XY= 0.1773 YY= 20.1811 ZY= -1.8748 XZ= -1.6970 YZ= 0.1297 ZZ= 30.4098 Eigenvalues: 16.8780 20.1357 31.2315 37 H Isotropic = 22.8888 Anisotropy = 8.8038 XX= 18.3124 YX= -0.8967 ZX= -1.2755 XY= -0.6612 YY= 22.1177 ZY= 1.2660 XZ= -2.2596 YZ= 0.8908 ZZ= 28.2364 Eigenvalues: 17.9230 21.9855 28.7580 38 H Isotropic = 23.4154 Anisotropy = 8.5953 XX= 18.2497 YX= -0.9082 ZX= -1.3691 XY= -0.5139 YY= 23.1372 ZY= 0.1304 XZ= -2.1578 YZ= -0.2199 ZZ= 28.8594 Eigenvalues: 17.8688 23.2319 29.1456 39 H Isotropic = 23.5586 Anisotropy = 6.1752 XX= 20.0949 YX= -1.4945 ZX= -1.4158 XY= -1.3622 YY= 26.0099 ZY= 1.3834 XZ= -1.4223 YZ= 2.0637 ZZ= 24.5710 Eigenvalues: 19.5434 23.4570 27.6754 40 H Isotropic = 23.5284 Anisotropy = 6.6662 XX= 19.8034 YX= -0.2838 ZX= -1.6818 XY= -0.4600 YY= 23.3320 ZY= -0.7336 XZ= -1.3938 YZ= -1.4832 ZZ= 27.4498 Eigenvalues: 19.4182 23.1945 27.9725 41 H Isotropic = 22.8050 Anisotropy = 8.6766 XX= 17.5337 YX= -2.2165 ZX= -3.4245 XY= -1.7101 YY= 24.8435 ZY= 2.4655 XZ= -2.3609 YZ= 1.4457 ZZ= 26.0377 Eigenvalues: 16.4274 23.3982 28.5894 42 H Isotropic = 26.3400 Anisotropy = 5.9415 XX= 25.3428 YX= 2.2951 ZX= 0.2967 XY= 1.5468 YY= 28.9583 ZY= 1.1277 XZ= -0.3344 YZ= 2.5426 ZZ= 24.7191 Eigenvalues: 23.6318 25.0873 30.3010 43 H Isotropic = 27.1136 Anisotropy = 5.5789 XX= 28.0121 YX= -2.2871 ZX= 1.6535 XY= -1.2827 YY= 24.6441 ZY= -1.2645 XZ= 1.4958 YZ= -1.8109 ZZ= 28.6845 Eigenvalues: 23.7236 26.7843 30.8328 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 -- -89.04250 -24.75670 -24.75473 -19.23908 -14.46662 Alpha occ. eigenvalues -- -14.40856 -14.39728 -14.38330 -14.36575 -10.32700 Alpha occ. eigenvalues -- -10.31612 -10.30149 -10.29479 -10.29476 -10.29154 Alpha occ. eigenvalues -- -10.27893 -10.27817 -10.27637 -10.27489 -10.26770 Alpha occ. eigenvalues -- -10.26226 -10.25812 -10.25435 -10.25196 -10.25070 Alpha occ. eigenvalues -- -10.24819 -10.24287 -10.23058 -10.22368 -10.20466 Alpha occ. eigenvalues -- -8.05769 -6.00397 -6.00029 -5.99818 -1.24323 Alpha occ. eigenvalues -- -1.23545 -1.11177 -1.09657 -1.02440 -0.93850 Alpha occ. eigenvalues -- -0.93353 -0.90983 -0.89147 -0.87079 -0.85835 Alpha occ. eigenvalues -- -0.85630 -0.82758 -0.79540 -0.79359 -0.76733 Alpha occ. eigenvalues -- -0.75864 -0.73855 -0.68975 -0.67911 -0.65273 Alpha occ. eigenvalues -- -0.64981 -0.63405 -0.62663 -0.61939 -0.60882 Alpha occ. eigenvalues -- -0.59537 -0.58468 -0.56694 -0.56108 -0.54820 Alpha occ. eigenvalues -- -0.54038 -0.53123 -0.51868 -0.51162 -0.50860 Alpha occ. eigenvalues -- -0.49435 -0.48368 -0.47715 -0.47399 -0.46972 Alpha occ. eigenvalues -- -0.46732 -0.45814 -0.45499 -0.44855 -0.44630 Alpha occ. eigenvalues -- -0.43841 -0.43667 -0.43140 -0.42701 -0.42465 Alpha occ. eigenvalues -- -0.41950 -0.40057 -0.39909 -0.38624 -0.38538 Alpha occ. eigenvalues -- -0.38190 -0.37728 -0.37194 -0.36024 -0.35223 Alpha occ. eigenvalues -- -0.34377 -0.33670 -0.33503 -0.32591 -0.32070 Alpha occ. eigenvalues -- -0.30381 -0.29260 -0.29178 -0.27888 -0.27029 Alpha occ. eigenvalues -- -0.26658 -0.24405 -0.19468 Alpha virt. eigenvalues -- -0.15913 -0.07830 -0.03046 -0.01978 -0.00356 Alpha virt. eigenvalues -- 0.00303 0.00757 0.01028 0.02739 0.03205 Alpha virt. eigenvalues -- 0.05278 0.06282 0.08238 0.09627 0.10095 Alpha virt. eigenvalues -- 0.10603 0.11597 0.12442 0.13694 0.14061 Alpha virt. eigenvalues -- 0.14724 0.15093 0.15580 0.16285 0.16756 Alpha virt. eigenvalues -- 0.17111 0.17443 0.17600 0.18291 0.19025 Alpha virt. eigenvalues -- 0.19635 0.20120 0.20567 0.21820 0.22142 Alpha virt. eigenvalues -- 0.23044 0.23703 0.24712 0.25464 0.26651 Alpha virt. eigenvalues -- 0.27070 0.28389 0.29168 0.29819 0.30539 Alpha virt. eigenvalues -- 0.32028 0.32586 0.33961 0.34598 0.35086 Alpha virt. eigenvalues -- 0.35934 0.36897 0.38295 0.39754 0.40064 Alpha virt. eigenvalues -- 0.41022 0.43266 0.44260 0.45030 0.46447 Alpha virt. eigenvalues -- 0.47371 0.48388 0.49240 0.49443 0.49912 Alpha virt. eigenvalues -- 0.50418 0.51195 0.52221 0.52886 0.53102 Alpha virt. eigenvalues -- 0.53545 0.53776 0.54495 0.54735 0.55596 Alpha virt. eigenvalues -- 0.55883 0.56352 0.56988 0.57436 0.57634 Alpha virt. eigenvalues -- 0.58485 0.59049 0.59336 0.59642 0.59944 Alpha virt. eigenvalues -- 0.60989 0.61283 0.61929 0.62226 0.62519 Alpha virt. eigenvalues -- 0.63790 0.64188 0.64945 0.65691 0.66151 Alpha virt. eigenvalues -- 0.66384 0.66706 0.66829 0.67317 0.68130 Alpha virt. eigenvalues -- 0.70267 0.70355 0.70984 0.71299 0.72310 Alpha virt. eigenvalues -- 0.72401 0.72644 0.73606 0.74721 0.75811 Alpha virt. eigenvalues -- 0.76528 0.76891 0.77298 0.77515 0.78362 Alpha virt. eigenvalues -- 0.78664 0.78873 0.79731 0.80021 0.80739 Alpha virt. eigenvalues -- 0.82077 0.82361 0.83019 0.83266 0.83877 Alpha virt. eigenvalues -- 0.84136 0.84720 0.85494 0.86223 0.86453 Alpha virt. eigenvalues -- 0.86781 0.87550 0.88136 0.88296 0.88823 Alpha virt. eigenvalues -- 0.89839 0.89989 0.90506 0.91450 0.92397 Alpha virt. eigenvalues -- 0.92637 0.93590 0.94350 0.95034 0.96070 Alpha virt. eigenvalues -- 0.97614 0.98594 0.98747 1.00174 1.01226 Alpha virt. eigenvalues -- 1.01818 1.02525 1.04075 1.05192 1.06173 Alpha virt. eigenvalues -- 1.07163 1.09886 1.10279 1.10888 1.12604 Alpha virt. eigenvalues -- 1.13244 1.15137 1.16095 1.16449 1.17952 Alpha virt. eigenvalues -- 1.19161 1.21144 1.21309 1.22220 1.22469 Alpha virt. eigenvalues -- 1.22894 1.24065 1.24778 1.25248 1.26889 Alpha virt. eigenvalues -- 1.27120 1.29133 1.29728 1.30260 1.31435 Alpha virt. eigenvalues -- 1.31698 1.33021 1.34810 1.35222 1.35415 Alpha virt. eigenvalues -- 1.36061 1.36475 1.37008 1.37606 1.38304 Alpha virt. eigenvalues -- 1.38863 1.40068 1.40946 1.41985 1.42818 Alpha virt. eigenvalues -- 1.43493 1.43889 1.45621 1.46728 1.46951 Alpha virt. eigenvalues -- 1.47423 1.48583 1.49624 1.49707 1.50326 Alpha virt. eigenvalues -- 1.51588 1.52021 1.53290 1.53829 1.56461 Alpha virt. eigenvalues -- 1.57814 1.58947 1.61658 1.62661 1.63877 Alpha virt. eigenvalues -- 1.66263 1.66535 1.68360 1.70032 1.71676 Alpha virt. eigenvalues -- 1.72404 1.74349 1.75662 1.76106 1.76963 Alpha virt. eigenvalues -- 1.77403 1.78026 1.79026 1.79599 1.80507 Alpha virt. eigenvalues -- 1.81529 1.81965 1.82983 1.83543 1.84549 Alpha virt. eigenvalues -- 1.85116 1.86994 1.87824 1.88286 1.88531 Alpha virt. eigenvalues -- 1.89272 1.90750 1.91157 1.91699 1.91871 Alpha virt. eigenvalues -- 1.92732 1.92853 1.94620 1.95450 1.95706 Alpha virt. eigenvalues -- 1.95853 1.96614 1.97069 1.98125 1.99410 Alpha virt. eigenvalues -- 2.00001 2.00977 2.02119 2.02613 2.03042 Alpha virt. eigenvalues -- 2.04464 2.05446 2.05653 2.06217 2.06839 Alpha virt. eigenvalues -- 2.08186 2.09112 2.10071 2.10566 2.10804 Alpha virt. eigenvalues -- 2.12598 2.13530 2.14772 2.16246 2.16961 Alpha virt. eigenvalues -- 2.19032 2.19977 2.21726 2.22560 2.24222 Alpha virt. eigenvalues -- 2.24413 2.25440 2.26314 2.27305 2.27636 Alpha virt. eigenvalues -- 2.28409 2.30260 2.30622 2.30747 2.31546 Alpha virt. eigenvalues -- 2.32104 2.32784 2.34574 2.35915 2.36731 Alpha virt. eigenvalues -- 2.37577 2.38610 2.38709 2.39302 2.39972 Alpha virt. eigenvalues -- 2.41558 2.42601 2.43554 2.43966 2.44821 Alpha virt. eigenvalues -- 2.46953 2.47188 2.48051 2.49091 2.49611 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-0.000023 0.000000 0.469695 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000198 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.005208 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005364 -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 -0.000020 -0.000091 -0.000002 -0.000000 0.000440 43 H 0.000000 0.000005 0.001017 -0.000009 -0.000000 0.000072 37 38 39 40 41 42 1 S -0.027425 0.000003 -0.000000 -0.000000 0.000087 -0.000021 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 0.011907 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002852 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000199 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000179 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004563 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029136 9 N 0.003768 0.000018 0.000001 -0.000004 0.015017 0.000002 10 N 0.000000 -0.000000 0.000540 0.000519 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000087 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003978 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.375228 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.029420 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006132 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000042 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000013 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000094 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001042 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000033 -0.000874 22 C 0.002580 -0.000002 -0.000000 0.000000 -0.000297 0.000184 23 C 0.361213 0.004331 0.000005 0.000001 0.000562 0.000000 24 C -0.006998 -0.010084 -0.000166 -0.000158 -0.011063 0.000000 25 C -0.004569 -0.035532 0.002594 0.002731 -0.038586 0.000000 26 C 0.002339 0.373518 -0.027675 0.000463 0.004246 0.000000 27 C 0.000070 -0.029917 0.379730 0.003801 0.000445 -0.000000 28 C 0.000001 0.003309 -0.037891 -0.038839 0.003383 0.000000 29 C 0.000001 0.000502 0.003724 0.380438 -0.032319 -0.000000 30 C -0.000167 0.004235 0.000525 -0.027606 0.377873 -0.000000 31 C 0.000000 -0.000198 -0.005208 -0.005364 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000020 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 -0.000002 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000072 0.000440 37 H 0.444721 0.002365 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002365 0.531413 -0.004087 0.000014 -0.000126 0.000000 39 H -0.000002 -0.004087 0.511236 -0.000125 0.000014 0.000000 40 H 0.000000 0.000014 -0.000125 0.510942 -0.003941 0.000000 41 H -0.000008 -0.000126 0.000014 -0.003941 0.509990 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485479 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017114 43 1 S 0.000984 2 F -0.000000 3 F 0.000143 4 O -0.001528 5 H -0.000281 6 N 0.000081 7 N 0.002590 8 N -0.035753 9 N -0.000021 10 N 0.000000 11 C -0.000236 12 C -0.000757 13 C 0.385138 14 C -0.039768 15 C 0.005917 16 C 0.000032 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000019 21 C -0.002104 22 C 0.001070 23 C -0.000002 24 C -0.000001 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 0.001017 34 H -0.000009 35 H -0.000000 36 H 0.000072 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.017114 43 H 0.507293 Mulliken charges: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.564514 5 H 0.353717 6 N -0.511188 7 N -0.279948 8 N -0.298135 9 N -0.496958 10 N -0.520689 11 C 0.189918 12 C 0.281406 13 C -0.072609 14 C 0.145763 15 C -0.012989 16 C -0.229255 17 C 0.350981 18 C -0.229049 19 C -0.165688 20 C 0.311860 21 C -0.078876 22 C 0.048094 23 C -0.358267 24 C 0.287665 25 C 0.054664 26 C -0.151629 27 C -0.114190 28 C 0.048297 29 C -0.108416 30 C -0.133918 31 C 0.282859 32 H 0.163702 33 H 0.185563 34 H 0.156506 35 H 0.153282 36 H 0.213554 37 H 0.222190 38 H 0.160240 39 H 0.176785 40 H 0.177126 41 H 0.174862 42 H 0.197463 43 H 0.193216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.411726 2 F -0.301918 3 F -0.313200 4 O -0.210797 6 N -0.511188 7 N -0.279948 8 N -0.298135 9 N -0.496958 10 N -0.520689 11 C 0.353620 12 C 0.466969 13 C 0.318070 14 C 0.145763 15 C -0.012989 16 C -0.072748 17 C 0.350981 18 C -0.075767 19 C -0.165688 20 C 0.311860 21 C 0.134678 22 C 0.048094 23 C -0.136077 24 C 0.287665 25 C 0.054664 26 C 0.008610 27 C 0.062595 28 C 0.048297 29 C 0.068709 30 C 0.040943 31 C 0.282859 Electronic spatial extent (au): = 101914.9607 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2137 Y= -8.7494 Z= 5.7013 Tot= 10.4452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.6388 YY= -305.4146 ZZ= -186.2750 XY= -10.9728 XZ= 36.0133 YZ= -37.4080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8040 YY= -80.9718 ZZ= 38.1678 XY= -10.9728 XZ= 36.0133 YZ= -37.4080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1141.0270 YYY= -5516.9632 ZZZ= -5147.5952 XYY= -559.9110 XXY= -1398.3143 XXZ= -1156.5984 XZZ= 46.1553 YZZ= -2304.4756 YYZ= -2016.7100 XYZ= 170.1842 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7438.3918 YYYY= -79342.1850 ZZZZ= -109632.5429 XXXY= -8360.2685 XXXZ= -5478.3843 YYYX= -10581.1996 YYYZ= -37483.8721 ZZZX= -1087.2795 ZZZY= -51214.3360 XXYY= -12405.8564 XXZZ= -12481.8566 YYZZ= -35402.0651 XXYZ= -9057.7864 YYXZ= -1237.7597 ZZXY= -248.7366 N-N= 2.815701714125D+03 E-N=-9.736583335943D+03 KE= 1.741030143024D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD\6-31G(d,p)\C21H13F2N5O1S1\ JACOL\30-Jun-2023\0\\# APFD/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=chloroform)\\isavuconazole_2113413_APFD_chloroform_NMR\\0,1\S,0,2 .184296,5.32727,7.763833\F,0,-0.091048,7.405847,1.286571\F,0,2.995538, 10.13696,4.854866\O,0,2.694555,5.903337,5.07758\H,0,1.744051,5.734023, 5.026044\N,0,4.827405,6.201753,1.542021\N,0,4.811178,8.212071,2.581782 \N,0,4.68098,7.209801,3.479011\N,0,1.876912,7.709043,8.781206\N,0,-0.0 81251,9.166749,15.977936\C,0,4.898788,7.555539,1.439856\C,0,4.681041,6 .02333,2.841298\C,0,4.408459,7.491506,4.862919\C,0,2.90447,7.296051,5. 174689\C,0,2.055713,8.087002,4.125159\C,0,1.302612,7.385015,3.18051\C, 0,0.628567,8.093669,2.194388\C,0,0.631419,9.49279,2.165034\C,0,1.41402 8,10.162239,3.082686\C,0,2.12985,9.476742,4.024081\C,0,2.547318,7.8249 46,6.503932\C,0,2.19339,7.100949,7.629116\C,0,1.759426,5.486596,9.3923 54\C,0,1.643066,6.831174,9.767296\C,0,1.278259,7.31026,11.107853\C,0,1 .209677,6.440074,12.204937\C,0,0.859439,6.913501,13.460349\C,0,0.57398 7,8.275061,13.633225\C,0,0.643997,9.155322,12.543757\C,0,0.994658,8.67 1405,11.293318\C,0,0.212725,8.767197,14.926257\H,0,5.026486,8.072735,0 .498832\H,0,4.572971,5.083881,3.36222\H,0,1.278174,6.302158,3.151692\H ,0,-0.021731,10.001321,1.456124\H,0,2.557256,8.90212,6.630346\H,0,1.59 6423,4.609768,10.005158\H,0,1.441235,5.386069,12.090989\H,0,0.809312,6 .238523,14.308289\H,0,0.422326,10.208177,12.684344\H,0,1.051752,9.3418 36,10.442564\H,0,4.706672,8.519531,5.056606\H,0,4.980619,6.812662,5.49 9971\\Version=ES64L-G16RevA.03\HF=-1753.5840415\RMSD=8.733e-09\Dipole= 0.084092,-3.4422713,2.2430603\Quadrupole=31.8237199,-60.2005158,28.376 7959,-8.1579958,26.7750421,-27.8119203\PG=C01 [X(C21H13F2N5O1S1)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 25 minutes 30.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 33.2 seconds. File lengths (MBytes): RWF= 261 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:58:01 2023.