Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_dmso_NMR.com Output=isavuconazole_2113413_M06L_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3216.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= 3218. 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 ----------------------------------------------------------- # M06L/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=-53/1,2,3,8; 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_M06L_dmso_NMR ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17539 5.35746 7.77509 F 0.0395 7.36794 1.0701 F 2.82878 10.16755 4.82506 O 2.56897 5.93558 5.05215 H 1.61945 5.75229 5.04771 N 4.94652 6.16823 1.65242 N 4.79921 8.21483 2.63626 N 4.6413 7.22242 3.55539 N 1.77277 7.73847 8.78659 N 0.08365 9.09694 16.07989 C 4.98219 7.52221 1.52162 C 4.7204 6.0197 2.94697 C 4.2793 7.53185 4.91768 C 2.75963 7.33509 5.15699 C 1.97248 8.09997 4.04771 C 1.29098 7.38282 3.06256 C 0.69746 8.0742 2.01523 C 0.72491 9.46806 1.93946 C 1.42711 10.16049 2.90535 C 2.0459 9.48701 3.92457 C 2.37013 7.85462 6.48363 C 2.08617 7.13551 7.62671 C 1.8061 5.51309 9.41579 C 1.62614 6.85444 9.7864 C 1.29564 7.31535 11.13744 C 1.20273 6.42056 12.21381 C 0.89093 6.87282 13.48481 C 0.66558 8.24091 13.70191 C 0.75722 9.14505 12.63156 C 1.06963 8.68152 11.36565 C 0.34584 8.71109 15.00815 H 5.15758 8.01852 0.57696 H 4.6109 5.0908 3.48732 H 1.25702 6.30016 3.06643 H 0.16378 9.95814 1.14493 H 2.31727 8.93258 6.59516 H 1.7256 4.63446 10.04141 H 1.3794 5.36024 12.06614 H 0.82194 6.17616 14.31288 H 0.58281 10.2019 12.80191 H 1.14302 9.37231 10.53297 H 4.56484 8.56392 5.11188 H 4.81886 6.86877 5.59836 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175388 5.357456 7.775086 2 9 0 0.039504 7.367942 1.070100 3 9 0 2.828781 10.167546 4.825059 4 8 0 2.568968 5.935575 5.052153 5 1 0 1.619453 5.752292 5.047708 6 7 0 4.946519 6.168229 1.652420 7 7 0 4.799205 8.214827 2.636262 8 7 0 4.641299 7.222421 3.555392 9 7 0 1.772765 7.738474 8.786586 10 7 0 0.083649 9.096942 16.079891 11 6 0 4.982187 7.522208 1.521624 12 6 0 4.720402 6.019699 2.946974 13 6 0 4.279302 7.531845 4.917680 14 6 0 2.759632 7.335086 5.156988 15 6 0 1.972475 8.099968 4.047709 16 6 0 1.290979 7.382823 3.062563 17 6 0 0.697458 8.074202 2.015228 18 6 0 0.724912 9.468056 1.939455 19 6 0 1.427108 10.160488 2.905349 20 6 0 2.045896 9.487015 3.924568 21 6 0 2.370126 7.854616 6.483627 22 6 0 2.086175 7.135508 7.626712 23 6 0 1.806097 5.513090 9.415787 24 6 0 1.626137 6.854439 9.786396 25 6 0 1.295640 7.315350 11.137445 26 6 0 1.202729 6.420557 12.213812 27 6 0 0.890932 6.872819 13.484814 28 6 0 0.665584 8.240911 13.701912 29 6 0 0.757218 9.145049 12.631557 30 6 0 1.069625 8.681523 11.365653 31 6 0 0.345839 8.711091 15.008145 32 1 0 5.157580 8.018517 0.576962 33 1 0 4.610904 5.090797 3.487319 34 1 0 1.257021 6.300160 3.066429 35 1 0 0.163782 9.958144 1.144925 36 1 0 2.317266 8.932576 6.595163 37 1 0 1.725600 4.634464 10.041413 38 1 0 1.379403 5.360239 12.066136 39 1 0 0.821941 6.176156 14.312876 40 1 0 0.582811 10.201895 12.801906 41 1 0 1.143015 9.372310 10.532974 42 1 0 4.564839 8.563923 5.111879 43 1 0 4.818857 6.868767 5.598364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318531 0.000000 3 F 5.680365 5.451382 0.000000 4 O 2.811315 4.930173 4.246016 0.000000 5 H 2.811325 4.574705 4.583286 0.967053 0.000000 6 N 6.769310 5.084998 5.526752 4.155125 4.771829 7 N 6.438672 5.081814 3.533626 4.000684 4.689347 8 N 5.231121 5.232052 3.683889 2.861961 3.676933 9 N 2.618107 7.917427 4.765423 4.222603 4.236465 10 N 9.344994 15.109110 11.634139 11.738060 11.629894 11 C 7.188189 4.965661 4.748437 4.561323 5.184000 12 C 5.497848 5.220270 4.930524 3.011233 3.755060 13 C 4.161633 5.727707 3.009902 2.343374 3.202891 14 C 3.332686 4.909463 2.852681 1.416324 1.953762 15 C 4.632050 3.624692 2.369053 2.459534 2.576083 16 C 5.205013 2.352939 3.636744 2.772409 2.589851 17 C 6.537656 1.350916 4.101192 4.159229 3.929030 18 C 7.283921 2.374035 3.638992 5.056466 4.926291 19 C 6.880652 3.618273 2.376978 4.874680 4.904986 20 C 5.647700 4.082164 1.373650 3.762682 3.923194 21 C 2.818084 5.913960 2.882856 2.402368 2.654268 22 C 1.786461 6.872558 4.194518 2.881195 2.963508 23 C 1.688934 8.729938 6.616995 4.449918 4.378603 24 C 2.566710 8.874396 6.085877 4.913888 4.865176 25 C 3.989081 10.145545 7.094488 6.368353 6.295467 26 C 4.666748 11.244241 8.442609 7.306927 7.209250 27 C 6.045424 12.453722 9.465825 8.648931 8.542311 28 C 6.761737 12.677410 9.337551 9.151818 9.055293 29 C 6.319998 11.719237 8.141148 8.427961 8.352785 30 C 5.016404 10.430007 6.934138 7.046172 6.985638 31 C 8.179930 14.005963 10.582131 10.572018 10.468376 32 H 8.233329 5.182773 5.299807 5.573768 6.135282 33 H 4.938400 5.650313 5.544267 2.707740 3.438193 34 H 4.889125 2.570571 4.529888 2.407743 2.087339 35 H 8.316966 2.594261 4.548566 6.101837 5.919450 36 H 3.767470 6.177589 2.218122 3.380273 3.604964 37 H 2.421005 9.528866 7.683902 5.224641 5.118388 38 H 4.364254 11.257842 8.811589 7.137369 7.033467 39 H 6.726425 13.319297 10.487005 9.427140 9.309083 40 H 7.160573 12.081463 8.287077 9.066696 9.000066 41 H 4.979035 9.735564 6.004540 6.624492 6.589360 42 H 4.804537 6.184255 2.380708 3.300800 4.072430 43 H 3.743008 6.602770 3.929421 2.496236 3.433063 6 7 8 9 10 6 N 0.000000 7 N 2.275568 0.000000 8 N 2.196766 1.361838 0.000000 9 N 7.964591 6.871152 5.988338 0.000000 10 N 15.504089 14.273954 13.459163 7.608603 0.000000 11 C 1.360749 1.324999 2.083816 7.945240 15.440810 12 C 1.322520 2.218409 1.350174 6.763418 14.263324 13 C 3.600910 2.437546 1.443126 4.614527 12.026969 14 C 4.292555 3.359741 2.473555 3.782937 11.383094 15 C 4.279482 3.161610 2.852207 4.756839 12.220271 16 C 4.102038 3.630649 3.390170 5.755262 13.185093 17 C 4.671069 4.150878 4.318740 6.864422 14.115152 18 C 5.365931 4.319258 4.795020 7.139513 14.159833 19 C 5.467560 3.902441 4.402933 6.369818 13.285502 20 C 4.958892 3.295285 3.464216 5.174091 12.318866 21 C 5.729072 4.564252 3.759316 2.382005 9.942818 22 C 6.693979 5.781873 4.807479 1.344285 8.905817 23 C 8.400079 7.887968 6.730855 2.312864 7.760226 24 C 8.812343 7.939989 6.931957 1.342623 6.856834 25 C 10.227928 9.238730 8.287919 2.435820 5.391731 26 C 11.208150 10.386699 9.350668 3.715875 4.833419 27 C 12.527960 11.608905 10.619835 4.858018 3.511816 28 C 12.954253 11.812540 10.945113 5.063469 2.593496 29 C 12.122423 10.821686 10.057801 4.218245 3.513832 30 C 10.756108 9.504201 8.711258 2.834666 4.834125 31 C 14.352972 13.158352 12.322040 6.456771 1.168873 32 H 2.150517 2.099449 3.125917 8.884443 16.347739 33 H 2.154148 3.243350 2.132927 6.568672 13.968468 34 H 3.953381 4.049452 3.541608 5.920721 13.362222 35 H 6.123363 5.172078 5.774313 8.118543 14.959990 36 H 6.243820 4.727376 4.191177 2.554348 9.745570 37 H 9.116028 8.780792 7.567515 3.348387 7.685892 38 H 11.037330 10.429106 9.302712 4.070158 5.634905 39 H 13.315380 12.502725 11.463229 5.821064 3.492622 40 H 12.634217 11.183324 10.528372 4.858727 3.495035 41 H 10.178262 8.778699 8.096089 2.473030 5.653881 42 H 4.225268 2.511070 2.056241 4.688338 11.860121 43 H 4.009679 3.253661 2.080945 4.494422 11.715347 11 12 13 14 15 11 C 0.000000 12 C 2.087507 0.000000 13 C 3.468045 2.522863 0.000000 14 C 4.265048 3.234041 1.550929 0.000000 15 C 3.971559 3.618044 2.530032 1.560500 0.000000 16 C 4.002367 3.692209 3.520475 2.558483 1.396154 17 C 4.348246 4.612289 4.641981 3.830080 2.399440 18 C 4.699500 5.373100 5.025179 4.363733 2.805853 19 C 4.638297 5.290903 4.369697 3.850765 2.418296 20 C 4.272752 4.486753 3.130026 2.580519 1.394437 21 C 5.617369 4.625866 2.490246 1.477023 2.480327 22 C 6.768199 5.484900 3.507954 2.567667 3.708419 23 C 8.743107 7.113042 5.515894 4.729299 5.961198 24 C 8.945135 7.553076 5.585925 4.790329 5.882501 25 C 10.300361 8.971707 6.901781 6.157071 7.165060 26 C 11.393894 9.920131 7.995862 7.284166 8.372465 27 C 12.660094 11.244498 9.236404 8.547422 9.577817 28 C 12.942527 11.706580 9.524939 8.844280 9.743278 29 C 11.996441 10.920888 8.631999 7.947000 8.732210 30 C 10.656315 9.554456 7.293843 6.573929 7.396327 31 C 14.310675 13.109242 10.894046 10.235481 11.097323 32 H 1.081421 3.131031 4.455340 5.214774 4.711434 33 H 3.148582 1.080195 2.848615 3.354376 4.041096 34 H 4.213868 3.476771 3.752114 2.774770 2.171196 35 H 5.412274 6.286614 6.087537 5.451194 3.892344 36 H 5.901842 5.250638 2.936934 2.194541 2.702154 37 H 9.567195 7.824243 6.416296 5.676283 6.927853 38 H 11.350810 9.734284 8.014094 7.317197 8.494293 39 H 13.517974 12.016913 10.102522 9.430167 10.507066 40 H 12.400806 11.477374 9.107921 8.449965 9.109623 41 H 9.968277 9.032447 6.689928 5.972015 6.660745 42 H 3.761553 3.344262 1.088315 2.184227 2.840434 43 H 4.132006 2.785764 1.092759 2.157006 3.467316 16 17 18 19 20 16 C 0.000000 17 C 1.388230 0.000000 18 C 2.435159 1.396182 0.000000 19 C 2.785439 2.382707 1.380396 0.000000 20 C 2.395950 2.731283 2.384540 1.369406 0.000000 21 C 3.618125 4.776256 5.095038 4.360092 3.052644 22 C 4.639500 5.856486 6.295928 5.645896 4.386009 23 C 6.642643 7.909276 8.526796 8.007980 6.782556 24 C 6.752885 7.920942 8.319717 7.636647 6.439540 25 C 8.075165 9.173250 9.463767 8.710884 7.569981 26 C 9.202125 10.344127 10.727440 10.034187 8.878382 27 C 10.442388 11.533957 11.834616 11.091498 9.978290 28 C 10.692202 11.687916 11.826445 10.992291 9.952612 29 C 9.744536 10.670367 10.697029 9.801989 8.808478 30 C 8.406957 9.377515 9.465235 8.596038 7.547958 31 C 12.056306 13.013268 13.096082 12.237139 11.240015 32 H 4.640358 4.686619 4.858611 4.891405 4.800576 33 H 4.056563 5.136421 6.054520 6.014733 5.108540 34 H 1.083202 2.136670 3.404229 3.867429 3.393342 35 H 3.402967 2.142773 1.089188 2.176242 3.389798 36 H 3.991774 4.933193 4.949540 3.989345 2.741007 37 H 7.513103 8.792526 9.487187 9.030473 7.814450 38 H 9.228380 10.433187 10.947702 10.342373 9.152028 39 H 11.324557 12.443883 12.804201 12.098463 10.971636 40 H 10.163832 10.995119 10.888138 9.932592 9.025453 41 H 7.732205 8.627607 8.604217 7.673500 6.670786 42 H 4.038917 4.978525 5.062289 4.154895 2.933748 43 H 4.374982 5.592662 6.074891 5.439827 4.164868 21 22 23 24 25 21 C 0.000000 22 C 1.379996 0.000000 23 C 3.794527 2.431352 0.000000 24 C 3.530178 2.225954 1.403194 0.000000 25 C 4.806594 3.603128 2.544173 1.465265 0.000000 26 C 6.021159 4.725793 3.002748 2.501974 1.402802 27 C 7.222781 5.984561 4.386727 3.770830 2.422759 28 C 7.426865 6.336249 5.206980 4.263359 2.798236 29 C 6.485656 5.554535 4.963109 3.754578 2.422822 30 C 5.119498 4.171716 3.792537 2.478305 1.403421 31 C 8.803334 7.745759 6.605606 5.687968 4.222858 32 H 6.533411 7.740298 9.779286 9.931759 11.266447 33 H 4.651628 5.262098 6.572063 7.190107 8.629255 34 H 3.915684 4.709722 6.421473 6.752883 8.134704 35 H 6.147725 7.326420 9.532201 9.297660 10.397880 36 H 1.085003 2.084934 4.462073 3.870437 4.928637 37 H 4.841759 3.495142 1.081606 2.236787 2.928020 38 H 6.194179 4.833176 2.688825 2.736919 2.166089 39 H 8.155443 6.871931 5.038819 4.647130 3.406687 40 H 6.973153 6.200441 5.911609 4.624640 3.407447 41 H 4.495154 3.786713 4.072022 2.670292 2.149364 42 H 2.683575 3.809006 5.953307 5.780088 6.968073 43 H 2.784218 3.413634 5.048495 5.266239 6.579811 26 27 28 29 30 26 C 0.000000 27 C 1.384631 0.000000 28 C 2.411774 1.403420 0.000000 29 C 2.792105 2.430834 1.404109 0.000000 30 C 2.418483 2.791807 2.411534 1.383823 0.000000 31 C 3.713368 2.448858 1.424623 2.450658 3.713824 32 H 12.393974 13.642930 13.874141 12.881984 11.556245 33 H 9.462325 10.814976 11.394151 10.719372 9.354257 34 H 9.148336 10.440532 10.827272 9.991740 8.636152 35 H 11.666799 12.740520 12.683793 11.530655 10.339903 36 H 6.254730 7.331052 7.328870 6.238345 4.937328 37 H 2.860566 4.190932 5.246842 5.290745 4.308434 38 H 1.085033 2.130528 3.388742 3.877061 3.408455 39 H 2.147278 1.084337 2.158921 3.412528 3.876124 40 H 3.876683 3.412338 2.159241 1.084601 2.147403 41 H 3.397297 3.876127 3.398554 2.145819 1.084402 42 H 8.144646 9.298573 9.439131 8.448742 7.165196 43 H 7.552577 8.810488 9.208689 8.434701 7.113680 31 32 33 34 35 31 C 0.000000 32 H 15.227986 0.000000 33 H 12.807292 4.164202 0.000000 34 H 12.216686 4.936047 3.590019 0.000000 35 H 13.920386 5.387277 6.996769 4.274131 0.000000 36 H 8.643717 6.717264 5.447819 4.528322 5.949317 37 H 6.571990 10.621023 7.175609 7.186412 10.484672 38 H 4.577322 12.383141 9.171221 9.049484 11.911814 39 H 2.671323 14.521274 11.520717 11.255543 13.716105 40 H 2.673227 13.234232 11.362675 10.509881 11.667056 41 H 4.593458 10.819966 8.944208 8.074676 9.457143 42 H 10.759075 4.605896 3.834569 4.500017 6.086861 43 H 10.580455 5.162474 2.767839 4.406891 7.144725 36 37 38 39 40 36 H 0.000000 37 H 5.540801 0.000000 38 H 6.600964 2.178556 0.000000 39 H 8.330483 4.630206 2.454450 0.000000 40 H 6.568346 6.318431 4.961608 4.306598 0.000000 41 H 4.132625 4.798773 4.301532 4.960458 2.479938 42 H 2.718018 6.913916 8.292906 10.216118 8.813400 43 H 3.392768 5.856708 7.479143 9.612376 8.996935 41 42 43 41 H 0.000000 42 H 6.461474 0.000000 43 H 6.643035 1.781782 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): 0.3450100 0.0570259 0.0542941 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 2809.4476567361 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= 3.95D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3394 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2829 2585. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.201D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.00977 SCF Done: E(RM06L) = -1754.61756848 A.U. after 25 cycles NFock= 25 Conv=0.19D-08 -V/T= 2.0065 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 0.10434246D-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= 3.98D+03 4.30D+01. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 210.5516 Anisotropy = 295.4628 XX= 386.8352 YX= -14.0986 ZX= 87.3982 XY= 22.2911 YY= 134.1660 ZY= -64.0716 XZ= 68.4609 YZ= -27.4146 ZZ= 110.6537 Eigenvalues: 61.7855 162.3426 407.5269 2 F Isotropic = 284.3562 Anisotropy = 56.3940 XX= 321.6775 YX= -1.8827 ZX= 7.3301 XY= 1.5101 YY= 246.4475 ZY= 19.1038 XZ= -12.3181 YZ= 43.3182 ZZ= 284.9436 Eigenvalues: 229.0146 302.1018 321.9522 3 F Isotropic = 297.2749 Anisotropy = 104.2611 XX= 331.3402 YX= -38.8088 ZX= -26.1811 XY= 12.3346 YY= 263.5892 ZY= 28.8701 XZ= -50.6096 YZ= 47.8957 ZZ= 296.8953 Eigenvalues: 237.0876 287.9547 366.7823 4 O Isotropic = 260.5349 Anisotropy = 66.6005 XX= 295.8899 YX= 22.7896 ZX= 18.6291 XY= 2.3027 YY= 241.7692 ZY= -7.7113 XZ= 25.3506 YZ= -16.1605 ZZ= 243.9456 Eigenvalues: 222.7288 253.9408 304.9353 5 H Isotropic = 29.4218 Anisotropy = 13.6912 XX= 35.0464 YX= 7.6661 ZX= 0.9371 XY= 4.6034 YY= 27.4774 ZY= -1.2564 XZ= 2.7019 YZ= -1.1713 ZZ= 25.7417 Eigenvalues: 22.7567 26.9594 38.5493 6 N Isotropic = 24.2078 Anisotropy = 308.4114 XX= 221.6337 YX= -9.6197 ZX= 48.3166 XY= -6.1093 YY= -84.3770 ZY= 28.7956 XZ= 49.8158 YZ= 50.0110 ZZ= -64.6332 Eigenvalues: -119.1704 -38.0216 229.8154 7 N Isotropic = -18.8774 Anisotropy = 265.3843 XX= 148.0987 YX= -5.4229 ZX= 59.2975 XY= -15.2710 YY= -82.3774 ZY= 74.3331 XZ= 46.2629 YZ= 53.0395 ZZ= -122.3534 Eigenvalues: -176.4961 -38.1815 158.0455 8 N Isotropic = 54.1838 Anisotropy = 119.5997 XX= 127.5861 YX= -1.3210 ZX= 30.6535 XY= -0.9458 YY= 66.5558 ZY= -5.6166 XZ= 33.3249 YZ= -15.1598 ZZ= -31.5907 Eigenvalues: -38.7261 67.3605 133.9169 9 N Isotropic = -49.5956 Anisotropy = 396.9155 XX= 189.0655 YX= 17.5772 ZX= 113.5684 XY= 13.8707 YY= -38.1784 ZY= 27.7388 XZ= 107.4507 YZ= 45.5682 ZZ= -299.6741 Eigenvalues: -327.1711 -36.6305 215.0147 10 N Isotropic = 14.4424 Anisotropy = 340.7677 XX= -90.5149 YX= -26.7201 ZX= -71.5305 XY= -26.9582 YY= -54.2730 ZY= 99.9814 XZ= -71.5843 YZ= 99.9976 ZZ= 188.1150 Eigenvalues: -108.1569 -90.1368 241.6208 11 C Isotropic = 53.2671 Anisotropy = 99.5905 XX= 117.2575 YX= -7.1368 ZX= 14.5335 XY= -7.6591 YY= 30.3564 ZY= 33.9853 XZ= 17.2453 YZ= 38.4924 ZZ= 12.1872 Eigenvalues: -18.2440 58.3845 119.6607 12 C Isotropic = 57.6390 Anisotropy = 100.8567 XX= 121.5218 YX= -8.9404 ZX= 20.6348 XY= -3.6776 YY= -0.8672 ZY= 11.4695 XZ= 10.3092 YZ= 22.7178 ZZ= 52.2625 Eigenvalues: -6.7554 54.7956 124.8769 13 C Isotropic = 135.6359 Anisotropy = 29.7586 XX= 139.2135 YX= -1.4799 ZX= -14.4963 XY= 1.3343 YY= 122.3035 ZY= 4.4062 XZ= -10.0814 YZ= 5.7708 ZZ= 145.3906 Eigenvalues: 120.7589 130.6738 155.4749 14 C Isotropic = 104.2361 Anisotropy = 13.2181 XX= 99.7493 YX= 2.0497 ZX= 4.8228 XY= -7.6617 YY= 108.7403 ZY= -0.6936 XZ= 8.3988 YZ= 12.5602 ZZ= 104.2186 Eigenvalues: 92.8479 106.8122 113.0481 15 C Isotropic = 81.8925 Anisotropy = 104.8342 XX= 116.0484 YX= 20.3242 ZX= -52.8381 XY= 13.0536 YY= 55.7842 ZY= 21.2029 XZ= -52.0384 YZ= 9.1370 ZZ= 73.8449 Eigenvalues: 23.4630 70.4326 151.7820 16 C Isotropic = 96.4153 Anisotropy = 114.6786 XX= 149.4454 YX= -23.4318 ZX= -37.6295 XY= -8.1006 YY= 33.5310 ZY= -0.6572 XZ= -39.6753 YZ= -13.3236 ZZ= 106.2696 Eigenvalues: 29.2136 87.1647 172.8677 17 C Isotropic = 45.6927 Anisotropy = 63.9537 XX= 70.9272 YX= -15.3932 ZX= -25.3706 XY= -29.2660 YY= 30.4164 ZY= -37.2236 XZ= -34.4095 YZ= -27.3820 ZZ= 35.7345 Eigenvalues: -15.0814 63.8311 88.3285 18 C Isotropic = 86.4446 Anisotropy = 95.7961 XX= 113.6412 YX= 17.8988 ZX= -53.3597 XY= 12.7192 YY= 55.4890 ZY= 18.0638 XZ= -40.3219 YZ= 11.3083 ZZ= 90.2037 Eigenvalues: 33.5088 75.5165 150.3087 19 C Isotropic = -10.3160 Anisotropy = 175.0421 XX= 6.2763 YX= -15.3968 ZX= -129.5375 XY= 7.2528 YY= 18.6131 ZY= 9.8007 XZ= -124.4230 YZ= -0.1336 ZZ= -55.8374 Eigenvalues: -155.5131 18.1864 106.3788 20 C Isotropic = 52.4388 Anisotropy = 47.0146 XX= 71.0648 YX= -13.5988 ZX= -16.4082 XY= -28.7032 YY= 21.6607 ZY= -23.9180 XZ= -14.6439 YZ= -22.6898 ZZ= 64.5908 Eigenvalues: 1.9011 71.6334 83.7819 21 C Isotropic = 48.6926 Anisotropy = 142.5700 XX= 127.9603 YX= 5.6174 ZX= 46.5798 XY= 1.3185 YY= -19.0285 ZY= 10.0492 XZ= 34.8255 YZ= 4.2469 ZZ= 37.1461 Eigenvalues: -19.9457 22.2844 143.7393 22 C Isotropic = 39.6849 Anisotropy = 79.6217 XX= 87.5382 YX= 4.3129 ZX= 20.1407 XY= 8.0614 YY= 4.3928 ZY= -15.8065 XZ= 16.5922 YZ= -8.6401 ZZ= 27.1237 Eigenvalues: -2.9318 29.2205 92.7660 23 C Isotropic = 62.5504 Anisotropy = 130.7871 XX= 144.8897 YX= -19.9054 ZX= 23.7343 XY= 2.6491 YY= -12.7282 ZY= 34.4762 XZ= 18.8583 YZ= 19.8202 ZZ= 55.4898 Eigenvalues: -23.6068 61.5163 149.7418 24 C Isotropic = 42.9051 Anisotropy = 91.8180 XX= 98.7201 YX= 7.2848 ZX= 21.8017 XY= 2.9635 YY= 28.1203 ZY= 13.3355 XZ= 23.3924 YZ= -9.6550 ZZ= 1.8748 Eigenvalues: -3.1535 27.7516 104.1171 25 C Isotropic = 70.5871 Anisotropy = 153.7587 XX= 163.3570 YX= 21.4005 ZX= 34.6499 XY= 19.9424 YY= 42.9147 ZY= -13.8613 XZ= 34.7290 YZ= -10.2043 ZZ= 5.4897 Eigenvalues: -7.1179 45.7864 173.0929 26 C Isotropic = 77.8649 Anisotropy = 152.1699 XX= 171.7547 YX= 26.1278 ZX= 20.2456 XY= 24.7024 YY= -1.1459 ZY= -0.3203 XZ= 23.0768 YZ= -1.8391 ZZ= 62.9857 Eigenvalues: -5.0677 59.3508 179.3115 27 C Isotropic = 71.4205 Anisotropy = 159.8854 XX= 170.9439 YX= 12.2182 ZX= 27.4540 XY= 14.4621 YY= 26.7575 ZY= 29.5033 XZ= 26.0836 YZ= 43.4559 ZZ= 16.5602 Eigenvalues: -15.9165 52.1673 178.0108 28 C Isotropic = 90.8817 Anisotropy = 121.4096 XX= 163.4225 YX= 15.8349 ZX= 31.8372 XY= 15.9887 YY= 81.7552 ZY= -20.7334 XZ= 31.4472 YZ= -21.5249 ZZ= 27.4674 Eigenvalues: 12.0603 88.7634 171.8214 29 C Isotropic = 70.7199 Anisotropy = 160.1078 XX= 168.9525 YX= 27.9643 ZX= 23.9153 XY= 25.4447 YY= -11.3608 ZY= 0.2006 XZ= 26.2086 YZ= -14.0533 ZZ= 54.5679 Eigenvalues: -16.8292 51.5304 177.4584 30 C Isotropic = 76.8819 Anisotropy = 154.9415 XX= 173.2001 YX= 14.9486 ZX= 25.1832 XY= 14.4976 YY= 25.7584 ZY= 32.1907 XZ= 24.6321 YZ= 34.0935 ZZ= 31.6871 Eigenvalues: -4.7646 55.2340 180.1762 31 C Isotropic = 80.6631 Anisotropy = 298.0033 XX= -10.4329 YX= -23.2683 ZX= -62.5777 XY= -23.2895 YY= 19.9479 ZY= 87.6899 XZ= -62.5262 YZ= 87.6160 ZZ= 232.4743 Eigenvalues: -25.8428 -11.4999 279.3320 32 H Isotropic = 24.1511 Anisotropy = 4.2378 XX= 22.9769 YX= -0.2054 ZX= -2.3845 XY= -0.1807 YY= 24.0113 ZY= 0.6292 XZ= -2.1237 YZ= 0.8404 ZZ= 25.4651 Eigenvalues: 21.6275 23.8495 26.9763 33 H Isotropic = 23.1538 Anisotropy = 7.4922 XX= 21.6484 YX= -3.3551 ZX= -2.0110 XY= -2.1170 YY= 24.7344 ZY= 2.9358 XZ= -1.9638 YZ= 1.7463 ZZ= 23.0787 Eigenvalues: 19.8885 21.4244 28.1487 34 H Isotropic = 25.7262 Anisotropy = 8.8718 XX= 25.9286 YX= -0.0212 ZX= 4.0996 XY= 0.0935 YY= 23.2622 ZY= -0.9830 XZ= 4.8405 YZ= -1.3518 ZZ= 27.9879 Eigenvalues: 21.9189 23.6191 31.6408 35 H Isotropic = 24.4970 Anisotropy = 4.4188 XX= 22.4931 YX= -0.8435 ZX= 1.4581 XY= 0.3698 YY= 27.2252 ZY= 0.2759 XZ= 1.5509 YZ= -1.7606 ZZ= 23.7728 Eigenvalues: 21.4900 24.5582 27.4429 36 H Isotropic = 23.2358 Anisotropy = 11.9367 XX= 18.5816 YX= -0.2715 ZX= -4.3334 XY= 0.0883 YY= 20.7917 ZY= -1.8625 XZ= -1.8202 YZ= -0.3096 ZZ= 30.3342 Eigenvalues: 17.7834 20.7305 31.1936 37 H Isotropic = 23.0816 Anisotropy = 8.8451 XX= 19.0193 YX= -1.5115 ZX= -1.3953 XY= -0.5988 YY= 21.8047 ZY= 1.4983 XZ= -2.0541 YZ= 0.8395 ZZ= 28.4210 Eigenvalues: 18.4911 21.7755 28.9784 38 H Isotropic = 23.8264 Anisotropy = 8.3146 XX= 19.1039 YX= -0.5387 ZX= -1.7502 XY= -0.4044 YY= 23.3508 ZY= -0.0327 XZ= -2.0085 YZ= -0.2839 ZZ= 29.0245 Eigenvalues: 18.7076 23.4021 29.3694 39 H Isotropic = 24.0037 Anisotropy = 5.8514 XX= 20.8404 YX= -1.1580 ZX= -1.1696 XY= -1.0438 YY= 26.2753 ZY= 1.4916 XZ= -1.1803 YZ= 2.1929 ZZ= 24.8953 Eigenvalues: 20.4551 23.6513 27.9046 40 H Isotropic = 24.0121 Anisotropy = 6.2085 XX= 20.7695 YX= -0.0821 ZX= -1.3829 XY= -0.2885 YY= 23.6245 ZY= -0.7677 XZ= -1.2080 YZ= -1.5531 ZZ= 27.6425 Eigenvalues: 20.4822 23.4031 28.1512 41 H Isotropic = 23.2747 Anisotropy = 8.3290 XX= 18.0775 YX= -1.4135 ZX= -2.5954 XY= -1.4023 YY= 25.1728 ZY= 2.6143 XZ= -2.0593 YZ= 1.7044 ZZ= 26.5737 Eigenvalues: 17.3861 23.6105 28.8274 42 H Isotropic = 26.7429 Anisotropy = 4.8025 XX= 25.8594 YX= 1.9751 ZX= -0.0547 XY= 1.1637 YY= 28.8069 ZY= 0.9862 XZ= -0.6776 YZ= 2.3452 ZZ= 25.5623 Eigenvalues: 24.1929 26.0911 29.9445 43 H Isotropic = 27.3730 Anisotropy = 4.7622 XX= 27.9407 YX= -2.0014 ZX= 0.9864 XY= -0.9674 YY= 24.6593 ZY= -1.0240 XZ= 0.9439 YZ= -1.5577 ZZ= 29.5188 Eigenvalues: 23.9451 27.6260 30.5478 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60619 -24.52934 -24.52603 -19.02718 -14.28600 Alpha occ. eigenvalues -- -14.22077 -14.21947 -14.20165 -14.18989 -10.17486 Alpha occ. eigenvalues -- -10.15774 -10.15103 -10.14362 -10.13914 -10.13216 Alpha occ. eigenvalues -- -10.13158 -10.12808 -10.12083 -10.11776 -10.11729 Alpha occ. eigenvalues -- -10.11242 -10.10780 -10.09883 -10.09807 -10.09742 Alpha occ. eigenvalues -- -10.09388 -10.08921 -10.07874 -10.07417 -10.05437 Alpha occ. eigenvalues -- -7.95926 -5.87059 -5.86644 -5.86309 -1.20178 Alpha occ. eigenvalues -- -1.19341 -1.05136 -1.04093 -0.95899 -0.88076 Alpha occ. eigenvalues -- -0.87750 -0.85092 -0.83709 -0.81718 -0.79985 Alpha occ. eigenvalues -- -0.79787 -0.77356 -0.74137 -0.74016 -0.71594 Alpha occ. eigenvalues -- -0.70861 -0.68457 -0.63875 -0.62580 -0.60015 Alpha occ. eigenvalues -- -0.59716 -0.58281 -0.57675 -0.56715 -0.55816 Alpha occ. eigenvalues -- -0.54449 -0.53227 -0.51451 -0.50955 -0.49869 Alpha occ. eigenvalues -- -0.49129 -0.47843 -0.46694 -0.46137 -0.45815 Alpha occ. eigenvalues -- -0.44470 -0.43474 -0.42578 -0.42455 -0.41936 Alpha occ. eigenvalues -- -0.41697 -0.40818 -0.40639 -0.40153 -0.39625 Alpha occ. eigenvalues -- -0.39084 -0.38992 -0.38526 -0.38159 -0.37935 Alpha occ. eigenvalues -- -0.37223 -0.35534 -0.35115 -0.33976 -0.33848 Alpha occ. eigenvalues -- -0.33607 -0.33524 -0.32507 -0.31820 -0.31252 Alpha occ. eigenvalues -- -0.30595 -0.29921 -0.29409 -0.28394 -0.27536 Alpha occ. eigenvalues -- -0.27270 -0.25873 -0.25390 -0.24985 -0.24007 Alpha occ. eigenvalues -- -0.23764 -0.21390 -0.17854 Alpha virt. eigenvalues -- -0.16811 -0.09751 -0.05190 -0.04174 -0.03078 Alpha virt. eigenvalues -- -0.02462 -0.01481 -0.01318 -0.00242 0.00541 Alpha virt. eigenvalues -- 0.01756 0.04876 0.06891 0.07191 0.08330 Alpha virt. eigenvalues -- 0.08899 0.10288 0.10665 0.10881 0.11842 Alpha virt. eigenvalues -- 0.12988 0.13249 0.13412 0.13665 0.14195 Alpha virt. eigenvalues -- 0.14905 0.15536 0.15760 0.16571 0.16792 Alpha virt. eigenvalues -- 0.17857 0.18328 0.19150 0.19631 0.20414 Alpha virt. eigenvalues -- 0.21238 0.21699 0.23064 0.23765 0.23985 Alpha virt. eigenvalues -- 0.25204 0.27297 0.27646 0.28150 0.28361 Alpha virt. eigenvalues -- 0.30678 0.31246 0.32361 0.33644 0.34386 Alpha virt. eigenvalues -- 0.35282 0.36506 0.36809 0.37842 0.38639 Alpha virt. eigenvalues -- 0.39030 0.39946 0.42762 0.44165 0.44999 Alpha virt. eigenvalues -- 0.46050 0.47185 0.47682 0.48554 0.48886 Alpha virt. eigenvalues -- 0.49292 0.50371 0.51039 0.51861 0.52057 Alpha virt. eigenvalues -- 0.52721 0.53202 0.53266 0.53620 0.54244 Alpha virt. eigenvalues -- 0.54656 0.55094 0.55536 0.56527 0.56650 Alpha virt. eigenvalues -- 0.57287 0.57714 0.57859 0.58370 0.58952 Alpha virt. eigenvalues -- 0.59351 0.59588 0.60098 0.60592 0.61106 Alpha virt. eigenvalues -- 0.62166 0.62608 0.63224 0.63935 0.64289 Alpha virt. eigenvalues -- 0.64624 0.64725 0.65359 0.65547 0.65862 Alpha virt. eigenvalues -- 0.69004 0.69056 0.69322 0.69658 0.70861 Alpha virt. eigenvalues -- 0.71003 0.71317 0.72321 0.73339 0.74182 Alpha virt. eigenvalues -- 0.74537 0.75076 0.75516 0.75963 0.76468 Alpha virt. eigenvalues -- 0.76920 0.77424 0.77797 0.77971 0.79195 Alpha virt. eigenvalues -- 0.80015 0.80634 0.81110 0.81471 0.82235 Alpha virt. eigenvalues -- 0.82690 0.82811 0.83739 0.84169 0.84550 Alpha virt. eigenvalues -- 0.85036 0.85745 0.86316 0.86588 0.86894 Alpha virt. eigenvalues -- 0.87736 0.88668 0.89149 0.89735 0.90930 Alpha virt. eigenvalues -- 0.91259 0.91742 0.92675 0.93967 0.95359 Alpha virt. eigenvalues -- 0.96782 0.97088 0.98389 0.99039 1.00626 Alpha virt. eigenvalues -- 1.01077 1.01995 1.03407 1.04566 1.05828 Alpha virt. eigenvalues -- 1.06893 1.08429 1.09803 1.10240 1.12216 Alpha virt. 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virt. eigenvalues -- 1.83502 1.85469 1.85609 1.85821 1.86738 Alpha virt. eigenvalues -- 1.87590 1.87954 1.89263 1.90294 1.90698 Alpha virt. eigenvalues -- 1.91214 1.91349 1.91804 1.93121 1.93828 Alpha virt. eigenvalues -- 1.94922 1.95806 1.96111 1.96523 1.96999 Alpha virt. eigenvalues -- 1.99212 1.99400 2.00674 2.01193 2.01752 Alpha virt. eigenvalues -- 2.03062 2.04346 2.05193 2.05219 2.06488 Alpha virt. eigenvalues -- 2.07093 2.07395 2.09047 2.10036 2.10667 Alpha virt. eigenvalues -- 2.11598 2.13157 2.13558 2.15233 2.16270 Alpha virt. eigenvalues -- 2.17663 2.19707 2.21874 2.23125 2.23679 Alpha virt. eigenvalues -- 2.24163 2.25677 2.25849 2.27576 2.28238 Alpha virt. eigenvalues -- 2.28816 2.30039 2.30489 2.31227 2.31763 Alpha virt. eigenvalues -- 2.32400 2.33227 2.35141 2.36503 2.37616 Alpha virt. eigenvalues -- 2.38033 2.39193 2.40127 2.40421 2.40902 Alpha virt. eigenvalues -- 2.41766 2.44371 2.45148 2.45689 2.46822 Alpha virt. eigenvalues -- 2.47807 2.48216 2.48969 2.49483 2.51244 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0.000000 0.473201 37 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 38 H -0.000168 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.003417 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.003581 -0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000148 -0.000000 -0.000000 0.000000 -0.000000 0.000058 42 H 0.000000 -0.000019 -0.000096 -0.000003 -0.000000 -0.000056 43 H 0.000000 0.000005 0.000523 -0.000009 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.028154 0.000020 -0.000000 -0.000000 0.000060 -0.000006 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 0.009811 4 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.002713 5 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000181 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 0.003260 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.030626 9 N 0.003383 -0.000006 0.000001 -0.000004 0.013099 0.000002 10 N 0.000000 -0.000000 0.000707 0.000696 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000117 12 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003517 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.382987 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.031076 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.005580 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 17 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000079 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000473 21 C -0.000075 0.000000 0.000000 -0.000000 -0.000019 -0.001471 22 C 0.002858 -0.000001 -0.000000 0.000000 -0.000254 0.000279 23 C 0.363394 0.003565 0.000003 0.000002 0.000475 0.000000 24 C -0.008807 -0.007988 -0.000144 -0.000129 -0.008773 0.000000 25 C -0.003278 -0.034690 0.001436 0.001543 -0.036087 0.000000 26 C 0.001466 0.372032 -0.023957 0.000414 0.003504 0.000000 27 C 0.000081 -0.025453 0.376364 0.003216 0.000464 -0.000000 28 C -0.000000 0.002353 -0.035546 -0.036203 0.002460 0.000000 29 C 0.000000 0.000536 0.003112 0.376730 -0.029854 -0.000000 30 C -0.000162 0.003580 0.000491 -0.024040 0.376405 0.000000 31 C 0.000000 -0.000168 -0.003417 -0.003581 -0.000148 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 -0.000096 34 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000003 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000058 -0.000056 37 H 0.432765 0.000604 0.000001 0.000000 -0.000005 0.000000 38 H 0.000604 0.521772 -0.003606 0.000016 -0.000137 0.000000 39 H 0.000001 -0.003606 0.492055 -0.000131 0.000016 0.000000 40 H 0.000000 0.000016 -0.000131 0.493660 -0.003440 0.000000 41 H -0.000005 -0.000137 0.000016 -0.003440 0.502058 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.490989 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018232 43 1 S 0.000665 2 F -0.000000 3 F 0.000139 4 O -0.001497 5 H -0.000190 6 N 0.000078 7 N 0.002460 8 N -0.035583 9 N -0.000021 10 N 0.000000 11 C -0.000242 12 C -0.001476 13 C 0.390628 14 C -0.038941 15 C 0.005308 16 C 0.000020 17 C -0.000001 18 C -0.000000 19 C -0.000001 20 C 0.000031 21 C -0.002824 22 C 0.001088 23 C -0.000004 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 0.000523 34 H -0.000009 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018232 43 H 0.504490 Mulliken charges: 1 1 S 0.402989 2 F -0.336467 3 F -0.346098 4 O -0.602001 5 H 0.366011 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.189055 12 C 0.264386 13 C -0.083759 14 C 0.234510 15 C -0.012790 16 C -0.248756 17 C 0.412450 18 C -0.249563 19 C -0.198298 20 C 0.352191 21 C -0.118757 22 C 0.076821 23 C -0.375751 24 C 0.319111 25 C 0.065909 26 C -0.158952 27 C -0.137041 28 C 0.063016 29 C -0.131261 30 C -0.145907 31 C 0.279706 32 H 0.174108 33 H 0.202240 34 H 0.161689 35 H 0.160805 36 H 0.208748 37 H 0.235930 38 H 0.167571 39 H 0.192615 40 H 0.191250 41 H 0.180117 42 H 0.193461 43 H 0.193461 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.402989 2 F -0.336467 3 F -0.346098 4 O -0.235990 6 N -0.526803 7 N -0.302799 8 N -0.272845 9 N -0.512439 10 N -0.527862 11 C 0.363163 12 C 0.466626 13 C 0.303162 14 C 0.234510 15 C -0.012790 16 C -0.087067 17 C 0.412450 18 C -0.088758 19 C -0.198298 20 C 0.352191 21 C 0.089991 22 C 0.076821 23 C -0.139821 24 C 0.319111 25 C 0.065909 26 C 0.008619 27 C 0.055574 28 C 0.063016 29 C 0.059988 30 C 0.034210 31 C 0.279706 Electronic spatial extent (au): = 102079.2124 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0071 Y= -9.2896 Z= 6.2007 Tot= 11.1690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5572 YY= -314.5176 ZZ= -188.5508 XY= -13.0787 XZ= 36.1538 YZ= -37.2209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 45.9846 YY= -85.9757 ZZ= 39.9911 XY= -13.0787 XZ= 36.1538 YZ= -37.2209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1150.5962 YYY= -5633.7611 ZZZ= -5329.3447 XYY= -580.1758 XXY= -1404.7144 XXZ= -1148.5429 XZZ= 43.3701 YZZ= -2361.6414 YYZ= -2041.8548 XYZ= 164.7604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7396.0804 YYYY= -80667.5262 ZZZZ= -114830.1919 XXXY= -8432.1788 XXXZ= -5569.5607 YYYX= -10793.9674 YYYZ= -37844.7755 ZZZX= -1430.0232 ZZZY= -53099.5700 XXYY= -12433.9801 XXZZ= -12377.6032 YYZZ= -36175.1936 XXYZ= -8994.8407 YYXZ= -1346.3386 ZZXY= -370.2938 N-N= 2.809447656736D+03 E-N=-9.726439404750D+03 KE= 1.743364055356D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L\6-31G(d,p)\C21H13F2N5O1S1\ JACOL\30-Jun-2023\0\\# M06L/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, sol vent=dmso)\\isavuconazole_2113413_M06L_dmso_NMR\\0,1\S,0,2.175388,5.35 7456,7.775086\F,0,0.039504,7.367942,1.0701\F,0,2.828781,10.167546,4.82 5059\O,0,2.568968,5.935575,5.052153\H,0,1.619453,5.752292,5.047708\N,0 ,4.946519,6.168229,1.65242\N,0,4.799205,8.214827,2.636262\N,0,4.641299 ,7.222421,3.555392\N,0,1.772765,7.738474,8.786586\N,0,0.083649,9.09694 2,16.079891\C,0,4.982187,7.522208,1.521624\C,0,4.720402,6.019699,2.946 974\C,0,4.279302,7.531845,4.91768\C,0,2.759632,7.335086,5.156988\C,0,1 .972475,8.099968,4.047709\C,0,1.290979,7.382823,3.062563\C,0,0.697458, 8.074202,2.015228\C,0,0.724912,9.468056,1.939455\C,0,1.427108,10.16048 8,2.905349\C,0,2.045896,9.487015,3.924568\C,0,2.370126,7.854616,6.4836 27\C,0,2.086175,7.135508,7.626712\C,0,1.806097,5.51309,9.415787\C,0,1. 626137,6.854439,9.786396\C,0,1.29564,7.31535,11.137445\C,0,1.202729,6. 420557,12.213812\C,0,0.890932,6.872819,13.484814\C,0,0.665584,8.240911 ,13.701912\C,0,0.757218,9.145049,12.631557\C,0,1.069625,8.681523,11.36 5653\C,0,0.345839,8.711091,15.008145\H,0,5.15758,8.018517,0.576962\H,0 ,4.610904,5.090797,3.487319\H,0,1.257021,6.30016,3.066429\H,0,0.163782 ,9.958144,1.144925\H,0,2.317266,8.932576,6.595163\H,0,1.7256,4.634464, 10.041413\H,0,1.379403,5.360239,12.066136\H,0,0.821941,6.176156,14.312 876\H,0,0.582811,10.201895,12.801906\H,0,1.143015,9.37231,10.532974\H, 0,4.564839,8.563923,5.111879\H,0,4.818857,6.868767,5.598364\\Version=E S64L-G16RevA.03\HF=-1754.6175685\RMSD=1.882e-09\Dipole=-0.0027756,-3.6 54828,2.439537\Quadrupole=34.1884465,-63.9208217,29.7323752,-9.7236571 ,26.87947,-27.6728158\PG=C01 [X(C21H13F2N5O1S1)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 33 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 8 minutes 33.4 seconds. File lengths (MBytes): RWF= 262 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:14:02 2023.