Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_dmso_UV.com Output=isavuconazole_2113413_M06L_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-85843.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= 85845. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) 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=4,6=6,7=1512,11=9,25=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=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------- isavuconazole_2113413_M06L_dmso_UV ---------------------------------- 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: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 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. Regular 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= 987 RedAO= T EigKep= 1.20D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.99D-07 NBFU= 980 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 53 forward-backward iterations Rare condition: small coef for last iteration: 0.333D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.629D-15 EnCoef did 100 forward-backward iterations EnCoef did 10 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01873 SCF Done: E(RM06L) = -1754.98439603 A.U. after 26 cycles NFock= 26 Conv=0.41D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.14602900D+03 **** Warning!!: The smallest alpha delta epsilon is 0.10733754D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) 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. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 4 was old state 6 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 4 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 1 was old state 2 New state 2 was old state 1 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 109 NMult 99 NNew 10 Iteration 6 Dimension 117 NMult 109 NNew 8 Iteration 7 Dimension 126 NMult 117 NNew 9 Iteration 8 Dimension 131 NMult 126 NNew 5 Iteration 9 Dimension 138 NMult 131 NNew 7 Iteration 10 Dimension 141 NMult 138 NNew 3 Iteration 11 Dimension 145 NMult 141 NNew 4 Iteration 12 Dimension 149 NMult 145 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2382 -1.3071 2.6781 8.9374 0.2302 2 0.0982 -0.3395 0.9233 0.9774 0.0306 3 0.2409 -0.2017 0.7351 0.6391 0.0301 4 0.5078 -0.0143 -1.6954 3.1325 0.1613 5 0.0104 -0.3291 -0.0532 0.1112 0.0061 6 -0.0008 0.1350 0.1022 0.0287 0.0016 7 0.1224 -0.0750 -0.1391 0.0400 0.0024 8 -0.1113 -0.0253 0.4894 0.2526 0.0152 9 -0.3058 -0.1193 0.7927 0.7362 0.0522 10 0.2233 0.0183 -0.3256 0.1562 0.0114 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0087 0.0480 -0.0985 0.0121 0.2085 2 -0.0038 0.0153 -0.0417 0.0020 0.0282 3 -0.0172 0.0136 -0.0490 0.0029 0.0273 4 -0.0374 0.0008 0.1252 0.0171 0.1475 5 -0.0010 0.0260 0.0042 0.0007 0.0056 6 -0.0000 -0.0108 -0.0079 0.0002 0.0014 7 -0.0108 0.0065 0.0119 0.0003 0.0023 8 0.0097 0.0020 -0.0428 0.0019 0.0143 9 0.0312 0.0123 -0.0806 0.0076 0.0478 10 -0.0225 -0.0020 0.0343 0.0017 0.0103 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.9155 0.5027 0.3482 2 -0.6546 0.1227 0.1678 3 -0.9793 0.1250 0.2426 4 1.5019 -1.0496 0.4734 5 -0.6438 -0.0079 0.0609 6 -0.0267 0.0703 -0.0414 7 0.1697 -0.1970 0.2312 8 -0.6672 0.2796 -0.1293 9 -1.3170 0.6493 -0.1987 10 0.4683 -0.4912 0.7959 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0696 1.5464 -2.4288 0.0213 -0.3057 -1.0587 2 -0.0387 0.4567 -0.9798 0.0218 -0.1294 -0.4833 3 -0.1459 0.3880 -1.3104 -0.2451 -0.2039 -0.5887 4 -0.3591 0.0985 4.0749 -0.5386 -0.0898 1.8623 5 0.0818 0.6655 0.8756 0.0415 -0.1824 0.5491 6 0.0477 -0.1996 0.0861 -0.0775 -0.0788 -0.2837 7 -0.1238 0.1850 0.2080 -0.1115 0.0106 0.1812 8 0.0616 0.0473 -1.7170 0.1459 0.0682 -0.5561 9 0.4284 0.3260 -1.7845 0.4440 -0.1304 -0.9554 10 -0.2438 -0.0273 0.7055 -0.3510 -0.0433 0.3753 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 21.7265 -57.2285 154.8768 39.7916 88.31 2 -30.5911 -13.2544 4.1396 -13.2353 94.94 3 23.0236 15.6547 28.3770 22.3518 82.96 4 -41.0840 3.7349 57.3282 6.6597 89.49 5 21.2140 0.7443 -16.1348 1.9411 87.71 6 -2.8074 -1.1722 0.3645 -1.2050 112.01 7 0.3288 1.1847 -4.3072 -0.9312 93.34 8 -1.0903 -0.5089 -1.4521 -1.0171 90.69 9 -33.9190 -63.7498 -16.4021 -38.0236 97.62 10 52.2125 65.8363 -3.3471 38.2339 65.62 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 322.6594 464.6981 -659.3732 42.6614 2 45.4795 29.4669 -109.5525 -11.5354 3 166.8443 17.8315 -126.1141 19.5206 4 -539.3177 -10.6150 567.6208 5.8960 5 4.7331 -1.8287 2.2897 1.7314 6 -0.0160 -6.7133 2.9928 -1.2455 7 -14.6905 -10.4505 22.7440 -0.7990 8 -52.4930 5.0026 44.7453 -0.9151 9 -284.7667 54.7983 111.4171 -39.5171 10 -73.9489 6.3507 183.2624 38.5547 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0021 -0.0627 -0.2638 0.3286 0.2191 2 -0.0004 -0.0052 -0.0385 0.0441 0.0294 3 -0.0042 -0.0027 -0.0360 0.0429 0.0286 4 -0.0190 -0.0000 -0.2123 0.2313 0.1542 5 -0.0000 -0.0085 -0.0002 0.0088 0.0059 6 0.0000 -0.0015 -0.0008 0.0023 0.0015 7 -0.0013 -0.0005 -0.0017 0.0035 0.0023 8 -0.0011 -0.0001 -0.0210 0.0221 0.0147 9 -0.0096 -0.0015 -0.0639 0.0749 0.0499 10 -0.0050 -0.0000 -0.0112 0.0162 0.0108 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0514 eV 1179.19 nm f=0.2302 =0.000 107 ->109 -0.12591 108 ->109 0.83816 108 <-109 -0.47373 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.94575634 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.2785 eV 969.76 nm f=0.0306 =0.000 107 ->109 0.69556 108 ->109 0.15872 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9204 eV 645.63 nm f=0.0301 =0.000 105 ->109 0.47471 106 ->109 0.52167 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.1013 eV 590.05 nm f=0.1613 =0.000 104 ->109 -0.23154 105 ->109 0.47271 106 ->109 -0.41915 108 ->110 0.19019 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.2514 eV 550.69 nm f=0.0061 =0.000 104 ->109 0.41900 108 ->110 0.56213 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.2856 eV 542.46 nm f=0.0016 =0.000 104 ->109 0.51327 105 ->109 0.20348 106 ->109 -0.19771 108 ->110 -0.37529 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.4171 eV 512.94 nm f=0.0024 =0.000 103 ->109 0.70664 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.4549 eV 505.04 nm f=0.0152 =0.000 102 ->109 0.70127 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.8956 eV 428.19 nm f=0.0522 =0.000 101 ->109 0.69883 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.9756 eV 416.66 nm f=0.0114 =0.000 100 ->109 0.70113 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60592 -24.52323 -24.51685 -19.01096 -14.27501 Alpha occ. eigenvalues -- -14.21131 -14.20999 -14.18826 -14.18103 -10.16967 Alpha occ. eigenvalues -- -10.15050 -10.14261 -10.13465 -10.13299 -10.12653 Alpha occ. eigenvalues -- -10.12429 -10.12144 -10.11350 -10.11263 -10.10745 Alpha occ. eigenvalues -- -10.10522 -10.10018 -10.09161 -10.08875 -10.08822 Alpha occ. eigenvalues -- -10.08478 -10.08027 -10.07005 -10.06456 -10.04335 Alpha occ. eigenvalues -- -7.96186 -5.87273 -5.86864 -5.86592 -1.21252 Alpha occ. eigenvalues -- -1.20197 -1.05762 -1.04633 -0.96504 -0.88810 Alpha occ. eigenvalues -- -0.88586 -0.85797 -0.84309 -0.82391 -0.80651 Alpha occ. eigenvalues -- -0.80300 -0.78008 -0.74757 -0.74646 -0.72179 Alpha occ. eigenvalues -- -0.71517 -0.69122 -0.64539 -0.63228 -0.60631 Alpha occ. eigenvalues -- -0.60419 -0.59041 -0.58525 -0.57425 -0.56524 Alpha occ. eigenvalues -- -0.55118 -0.53855 -0.52209 -0.51669 -0.50801 Alpha occ. eigenvalues -- -0.50018 -0.48637 -0.47452 -0.46960 -0.46548 Alpha occ. eigenvalues -- -0.45204 -0.44223 -0.43445 -0.43187 -0.42757 Alpha occ. eigenvalues -- -0.42536 -0.41538 -0.41434 -0.40854 -0.40441 Alpha occ. eigenvalues -- -0.39790 -0.39759 -0.39256 -0.38834 -0.38644 Alpha occ. eigenvalues -- -0.37960 -0.36251 -0.35919 -0.34950 -0.34665 Alpha occ. eigenvalues -- -0.34418 -0.34393 -0.33419 -0.32712 -0.32023 Alpha occ. eigenvalues -- -0.31541 -0.30474 -0.30103 -0.29108 -0.28299 Alpha occ. eigenvalues -- -0.28047 -0.26521 -0.26462 -0.25688 -0.24664 Alpha occ. eigenvalues -- -0.24437 -0.22187 -0.18665 Alpha virt. eigenvalues -- -0.17592 -0.10643 -0.06267 -0.05116 -0.04137 Alpha virt. eigenvalues -- -0.03565 -0.02777 -0.02575 -0.01281 -0.01151 Alpha virt. eigenvalues -- -0.00870 -0.00414 0.00115 0.00398 0.00536 Alpha virt. eigenvalues -- 0.01108 0.01233 0.01998 0.02110 0.02612 Alpha virt. eigenvalues -- 0.02780 0.03197 0.03769 0.03824 0.04316 Alpha virt. eigenvalues -- 0.04345 0.04694 0.05107 0.05329 0.05600 Alpha virt. eigenvalues -- 0.05678 0.06272 0.06782 0.06900 0.07273 Alpha virt. eigenvalues -- 0.07424 0.07559 0.07892 0.07986 0.08409 Alpha virt. eigenvalues -- 0.08776 0.09098 0.09289 0.09468 0.09858 Alpha virt. eigenvalues -- 0.10059 0.10171 0.10327 0.10544 0.11033 Alpha virt. eigenvalues -- 0.11432 0.11635 0.11802 0.11923 0.12063 Alpha virt. eigenvalues -- 0.12287 0.12405 0.12537 0.12773 0.12828 Alpha virt. eigenvalues -- 0.12951 0.13105 0.13300 0.13489 0.13665 Alpha virt. eigenvalues -- 0.13854 0.13979 0.14400 0.14478 0.14510 Alpha virt. eigenvalues -- 0.15035 0.15172 0.15367 0.15696 0.15814 Alpha virt. eigenvalues -- 0.16026 0.16348 0.16520 0.16953 0.17021 Alpha virt. eigenvalues -- 0.17177 0.17393 0.17670 0.17768 0.18187 Alpha virt. eigenvalues -- 0.18342 0.18635 0.18889 0.19171 0.19327 Alpha virt. eigenvalues -- 0.19778 0.19897 0.20035 0.20066 0.20443 Alpha virt. eigenvalues -- 0.20757 0.21099 0.21302 0.21422 0.21716 Alpha virt. eigenvalues -- 0.22045 0.22426 0.22618 0.22710 0.22971 Alpha virt. eigenvalues -- 0.23221 0.23414 0.23573 0.23804 0.24047 Alpha virt. eigenvalues -- 0.24458 0.24534 0.24711 0.24856 0.25032 Alpha virt. eigenvalues -- 0.25117 0.25313 0.25593 0.25777 0.26269 Alpha virt. eigenvalues -- 0.26386 0.26635 0.26783 0.27144 0.27324 Alpha virt. eigenvalues -- 0.27452 0.27493 0.27609 0.27786 0.28288 Alpha virt. eigenvalues -- 0.28621 0.28966 0.29235 0.29383 0.29495 Alpha virt. eigenvalues -- 0.29795 0.30360 0.30394 0.30752 0.31149 Alpha virt. eigenvalues -- 0.31346 0.31620 0.31832 0.32021 0.32689 Alpha virt. eigenvalues -- 0.32865 0.33082 0.33642 0.33987 0.34249 Alpha virt. eigenvalues -- 0.34528 0.34773 0.34992 0.35357 0.35745 Alpha virt. eigenvalues -- 0.36040 0.36193 0.36372 0.37009 0.37163 Alpha virt. eigenvalues -- 0.37295 0.37558 0.38066 0.38772 0.39037 Alpha virt. eigenvalues -- 0.39257 0.39492 0.39889 0.40092 0.40570 Alpha virt. eigenvalues -- 0.40702 0.40791 0.41197 0.41857 0.41946 Alpha virt. eigenvalues -- 0.42448 0.43103 0.43272 0.43424 0.43981 Alpha virt. eigenvalues -- 0.44059 0.44387 0.44590 0.45246 0.45365 Alpha virt. eigenvalues -- 0.45969 0.46350 0.46770 0.47024 0.47220 Alpha virt. eigenvalues -- 0.47645 0.47749 0.48146 0.48839 0.49331 Alpha virt. eigenvalues -- 0.49563 0.50059 0.50124 0.50383 0.50692 Alpha virt. eigenvalues -- 0.50870 0.51267 0.51803 0.51969 0.52399 Alpha virt. eigenvalues -- 0.53395 0.53464 0.53774 0.54322 0.55113 Alpha virt. eigenvalues -- 0.55446 0.55598 0.56106 0.56170 0.56292 Alpha virt. eigenvalues -- 0.56842 0.57035 0.57496 0.57740 0.57917 Alpha virt. eigenvalues -- 0.58111 0.58220 0.58939 0.59410 0.59816 Alpha virt. eigenvalues -- 0.60028 0.60167 0.60603 0.61080 0.61475 Alpha virt. eigenvalues -- 0.62116 0.62518 0.62660 0.63080 0.63554 Alpha virt. eigenvalues -- 0.63828 0.64029 0.64692 0.65114 0.65427 Alpha virt. eigenvalues -- 0.65823 0.66261 0.66394 0.66722 0.67003 Alpha virt. eigenvalues -- 0.67282 0.67436 0.67915 0.68168 0.69005 Alpha virt. eigenvalues -- 0.69129 0.69515 0.69850 0.70448 0.70675 Alpha virt. eigenvalues -- 0.71254 0.71392 0.71590 0.71813 0.71957 Alpha virt. eigenvalues -- 0.72734 0.72883 0.73203 0.73594 0.73810 Alpha virt. eigenvalues -- 0.74097 0.74420 0.74573 0.75367 0.75708 Alpha virt. eigenvalues -- 0.76121 0.76230 0.76584 0.77025 0.77228 Alpha virt. eigenvalues -- 0.77499 0.77924 0.78343 0.78689 0.79464 Alpha virt. eigenvalues -- 0.79677 0.80021 0.80203 0.80835 0.81370 Alpha virt. eigenvalues -- 0.81695 0.81921 0.82047 0.82260 0.82894 Alpha virt. eigenvalues -- 0.83439 0.83881 0.84248 0.84462 0.85139 Alpha virt. eigenvalues -- 0.85365 0.85613 0.86016 0.86366 0.86704 Alpha virt. eigenvalues -- 0.87157 0.87393 0.87516 0.87733 0.88086 Alpha virt. eigenvalues -- 0.88665 0.89057 0.89394 0.89715 0.89996 Alpha virt. eigenvalues -- 0.90245 0.90843 0.91036 0.91228 0.91564 Alpha virt. eigenvalues -- 0.91908 0.92892 0.93125 0.93213 0.93893 Alpha virt. eigenvalues -- 0.94146 0.94484 0.94750 0.95261 0.95517 Alpha virt. eigenvalues -- 0.95736 0.95938 0.96449 0.96648 0.97681 Alpha virt. eigenvalues -- 0.98156 0.98857 0.99252 0.99584 0.99942 Alpha virt. eigenvalues -- 1.00300 1.00660 1.01100 1.01309 1.02463 Alpha virt. eigenvalues -- 1.03025 1.03154 1.03766 1.04132 1.04489 Alpha virt. eigenvalues -- 1.05175 1.05602 1.05752 1.06689 1.07298 Alpha virt. eigenvalues -- 1.07730 1.08430 1.08823 1.09518 1.09785 Alpha virt. eigenvalues -- 1.10775 1.11119 1.11712 1.12246 1.12321 Alpha virt. eigenvalues -- 1.13231 1.14142 1.14307 1.15357 1.16031 Alpha virt. eigenvalues -- 1.16190 1.16677 1.17332 1.17558 1.18022 Alpha virt. eigenvalues -- 1.18974 1.19231 1.19948 1.20430 1.21007 Alpha virt. eigenvalues -- 1.21956 1.22491 1.23063 1.23484 1.23824 Alpha virt. eigenvalues -- 1.24854 1.25521 1.25964 1.27111 1.27674 Alpha virt. eigenvalues -- 1.28126 1.28513 1.29059 1.29725 1.29959 Alpha virt. eigenvalues -- 1.31333 1.31746 1.32216 1.32720 1.32884 Alpha virt. eigenvalues -- 1.33314 1.33709 1.34920 1.36011 1.36115 Alpha virt. eigenvalues -- 1.36899 1.38337 1.39320 1.40525 1.41136 Alpha virt. eigenvalues -- 1.41358 1.42106 1.42635 1.42962 1.43369 Alpha virt. eigenvalues -- 1.43871 1.44229 1.44354 1.44996 1.45111 Alpha virt. eigenvalues -- 1.46094 1.46636 1.47147 1.48125 1.48436 Alpha virt. eigenvalues -- 1.49314 1.49900 1.51118 1.51484 1.51832 Alpha virt. eigenvalues -- 1.52991 1.53830 1.54229 1.54698 1.54838 Alpha virt. eigenvalues -- 1.55836 1.56648 1.57308 1.57960 1.58939 Alpha virt. eigenvalues -- 1.59292 1.59974 1.60740 1.62181 1.63062 Alpha virt. eigenvalues -- 1.63659 1.64416 1.65303 1.66453 1.68061 Alpha virt. eigenvalues -- 1.68623 1.69687 1.70080 1.70950 1.71922 Alpha virt. eigenvalues -- 1.73119 1.73442 1.74851 1.75132 1.76204 Alpha virt. eigenvalues -- 1.76771 1.78580 1.79090 1.79738 1.79859 Alpha virt. eigenvalues -- 1.81038 1.81293 1.82853 1.83193 1.83991 Alpha virt. eigenvalues -- 1.84020 1.85702 1.86165 1.87324 1.88766 Alpha virt. eigenvalues -- 1.89433 1.89676 1.90480 1.91738 1.93227 Alpha virt. eigenvalues -- 1.93762 1.97462 1.98035 1.98491 1.98986 Alpha virt. eigenvalues -- 1.99513 2.01389 2.02389 2.02875 2.03488 Alpha virt. eigenvalues -- 2.05230 2.06397 2.06836 2.07266 2.07731 Alpha virt. eigenvalues -- 2.08682 2.09199 2.10491 2.11391 2.11553 Alpha virt. eigenvalues -- 2.11912 2.13705 2.14253 2.14855 2.15686 Alpha virt. eigenvalues -- 2.16786 2.17236 2.18095 2.18790 2.21244 Alpha virt. eigenvalues -- 2.24021 2.25544 2.26613 2.27768 2.28005 Alpha virt. eigenvalues -- 2.30648 2.31902 2.33377 2.34525 2.35278 Alpha virt. eigenvalues -- 2.36446 2.37750 2.39290 2.40278 2.42320 Alpha virt. eigenvalues -- 2.44409 2.46494 2.47861 2.48315 2.48899 Alpha virt. eigenvalues -- 2.51043 2.51463 2.52231 2.54333 2.54542 Alpha virt. eigenvalues -- 2.56798 2.57026 2.58918 2.59751 2.60710 Alpha virt. eigenvalues -- 2.62114 2.63453 2.66047 2.67561 2.68041 Alpha virt. eigenvalues -- 2.69643 2.71259 2.72729 2.74833 2.76704 Alpha virt. eigenvalues -- 2.77282 2.78431 2.79418 2.80670 2.81187 Alpha virt. eigenvalues -- 2.82671 2.84752 2.85794 2.86544 2.86874 Alpha virt. eigenvalues -- 2.87175 2.88331 2.90244 2.90657 2.90895 Alpha virt. eigenvalues -- 2.91726 2.93591 2.93842 2.94017 2.95089 Alpha virt. eigenvalues -- 2.95686 2.96069 2.96161 2.98386 2.98452 Alpha virt. eigenvalues -- 2.99398 2.99890 3.00815 3.01288 3.02176 Alpha virt. eigenvalues -- 3.03276 3.05044 3.06114 3.07541 3.08858 Alpha virt. eigenvalues -- 3.09579 3.09724 3.11675 3.11962 3.12430 Alpha virt. eigenvalues -- 3.14981 3.15748 3.16342 3.17153 3.17591 Alpha virt. eigenvalues -- 3.19879 3.21590 3.21996 3.23516 3.24475 Alpha virt. eigenvalues -- 3.25054 3.26222 3.26603 3.26873 3.28237 Alpha virt. eigenvalues -- 3.29372 3.31143 3.31795 3.32276 3.32449 Alpha virt. eigenvalues -- 3.34806 3.34907 3.35441 3.36150 3.37428 Alpha virt. eigenvalues -- 3.38486 3.39275 3.39864 3.41195 3.42646 Alpha virt. eigenvalues -- 3.43129 3.43670 3.44386 3.44925 3.45172 Alpha virt. eigenvalues -- 3.45783 3.45977 3.46384 3.47031 3.47726 Alpha virt. eigenvalues -- 3.48096 3.48556 3.49024 3.49430 3.50629 Alpha virt. eigenvalues -- 3.50996 3.51804 3.51852 3.52286 3.52754 Alpha virt. eigenvalues -- 3.53549 3.54507 3.55189 3.56074 3.56600 Alpha virt. eigenvalues -- 3.57758 3.58137 3.58501 3.58956 3.59903 Alpha virt. eigenvalues -- 3.60364 3.61044 3.62207 3.62844 3.63194 Alpha virt. eigenvalues -- 3.63253 3.63765 3.64257 3.65262 3.65900 Alpha virt. eigenvalues -- 3.66522 3.67219 3.68142 3.68639 3.69088 Alpha virt. eigenvalues -- 3.69381 3.69622 3.70372 3.70922 3.71924 Alpha virt. eigenvalues -- 3.72309 3.73047 3.74667 3.75334 3.75674 Alpha virt. eigenvalues -- 3.76221 3.76662 3.77862 3.78057 3.79782 Alpha virt. eigenvalues -- 3.80657 3.80983 3.81686 3.82280 3.83892 Alpha virt. eigenvalues -- 3.85169 3.85678 3.86362 3.87402 3.88598 Alpha virt. eigenvalues -- 3.89594 3.91088 3.91286 3.91842 3.92459 Alpha virt. eigenvalues -- 3.93486 3.95460 3.95783 3.97323 3.97650 Alpha virt. eigenvalues -- 3.98428 4.00000 4.00146 4.02463 4.04347 Alpha virt. eigenvalues -- 4.04954 4.05534 4.06479 4.07763 4.08619 Alpha virt. eigenvalues -- 4.09345 4.11792 4.12243 4.13130 4.13350 Alpha virt. eigenvalues -- 4.14356 4.15149 4.16893 4.17688 4.18815 Alpha virt. eigenvalues -- 4.20098 4.21244 4.21781 4.24291 4.25051 Alpha virt. eigenvalues -- 4.26491 4.27461 4.29487 4.31422 4.37110 Alpha virt. eigenvalues -- 4.40127 4.46922 4.50348 4.53418 4.57560 Alpha virt. eigenvalues -- 4.59805 4.61751 4.64542 4.69262 4.71862 Alpha virt. eigenvalues -- 4.73907 4.76823 4.80109 4.86293 4.87159 Alpha virt. eigenvalues -- 4.88219 4.89764 4.91388 4.94238 4.95665 Alpha virt. eigenvalues -- 5.04535 5.06432 5.09110 5.10014 5.12444 Alpha virt. eigenvalues -- 5.12975 5.13686 5.16265 5.18810 5.19638 Alpha virt. eigenvalues -- 5.21660 5.22997 5.26952 5.27164 5.27640 Alpha virt. eigenvalues -- 5.31226 5.36885 5.37789 5.38314 5.40913 Alpha virt. eigenvalues -- 5.42944 5.47200 5.51607 5.57283 5.61978 Alpha virt. eigenvalues -- 5.66777 5.69022 5.70063 5.74349 5.82051 Alpha virt. eigenvalues -- 5.86339 5.97988 6.03109 6.48558 6.57496 Alpha virt. eigenvalues -- 6.61864 6.71723 6.89693 6.93711 7.08963 Alpha virt. eigenvalues -- 7.18787 7.29619 7.36464 7.59062 8.19496 Alpha virt. eigenvalues -- 8.23186 8.24798 8.25231 8.26106 8.28728 Alpha virt. eigenvalues -- 8.32853 8.34410 8.36418 8.42333 8.42816 Alpha virt. eigenvalues -- 8.43212 8.43937 8.47312 8.50912 8.51218 Alpha virt. eigenvalues -- 8.51735 8.53113 8.54843 8.57631 8.59327 Alpha virt. eigenvalues -- 8.60803 8.63912 8.65553 8.65971 8.66320 Alpha virt. eigenvalues -- 8.69035 8.70493 8.72930 8.75052 8.75671 Alpha virt. eigenvalues -- 8.78009 8.78182 8.79791 8.80324 8.83225 Alpha virt. eigenvalues -- 8.87101 8.90628 8.96006 9.08059 9.25009 Alpha virt. eigenvalues -- 9.31741 9.36446 9.37626 9.43748 9.46362 Alpha virt. eigenvalues -- 9.69358 9.76966 9.96141 9.98907 17.45247 Alpha virt. eigenvalues -- 17.87684 17.97628 23.81757 23.82664 23.95620 Alpha virt. eigenvalues -- 24.03593 24.06935 24.10047 24.15179 24.15778 Alpha virt. eigenvalues -- 24.17620 24.17958 24.18479 24.21221 24.21888 Alpha virt. eigenvalues -- 24.24148 24.27971 24.30191 24.32336 24.32408 Alpha virt. eigenvalues -- 24.34619 24.37692 24.38322 35.80032 35.81052 Alpha virt. eigenvalues -- 35.92182 35.92761 36.05563 50.37005 67.22345 Alpha virt. eigenvalues -- 67.25793 190.04684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.809771 0.000170 -0.002377 -0.151007 -0.002789 0.001640 2 F 0.000170 9.375536 0.000159 0.000764 -0.000378 0.000045 3 F -0.002377 0.000159 9.332114 -0.003644 0.000090 0.000088 4 O -0.151007 0.000764 -0.003644 8.473615 0.056028 -0.000615 5 H -0.002789 -0.000378 0.000090 0.056028 0.667795 -0.000236 6 N 0.001640 0.000045 0.000088 -0.000615 -0.000236 6.827921 7 N -0.001394 -0.000410 -0.007456 0.009800 0.003242 0.028128 8 N 0.020653 0.001054 -0.009396 0.031628 -0.043653 -0.030507 9 N -0.036412 -0.000010 -0.001592 0.008871 0.005732 -0.000015 10 N 0.000003 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C 0.000567 -0.003808 -0.000312 -0.000412 -0.003357 0.318279 12 C -0.016506 -0.002650 0.001713 0.002659 0.023014 0.322273 13 C -0.201750 0.000080 0.038181 -0.060798 -0.028910 -0.035157 14 C -1.270783 0.010982 -0.196323 0.450519 -0.312033 0.044013 15 C -0.288833 -0.038377 -0.142666 -0.177703 0.288537 -0.027424 16 C -0.201885 -0.138469 0.024583 0.092164 -0.048167 0.012262 17 C -0.055484 0.462975 -0.007874 0.153076 -0.102577 0.002835 18 C -0.006396 -0.280805 0.045921 0.015499 0.062465 -0.005040 19 C 0.035372 0.018378 -0.012059 0.012221 -0.036389 0.005566 20 C 0.353536 -0.035315 0.236727 -0.118201 0.126621 0.024017 21 C -0.233262 0.010699 -0.028394 -0.098126 -0.038482 0.008886 22 C -0.249176 0.000305 0.059787 -0.256835 0.031388 0.013117 23 C -4.795186 -0.000010 0.001078 0.132540 0.016868 -0.000461 24 C 3.237222 -0.000025 0.000832 -0.115654 0.094613 0.000841 25 C 0.602944 -0.000001 -0.000421 -0.004122 -0.000490 0.000014 26 C -0.674403 -0.000000 0.000074 0.001794 0.005476 -0.000003 27 C -0.267263 -0.000000 0.000005 0.000276 -0.000341 -0.000000 28 C -0.026563 -0.000000 -0.000006 -0.000030 0.000089 0.000000 29 C 0.009482 0.000000 -0.000010 0.000110 -0.000142 0.000000 30 C 0.690669 0.000001 0.000079 -0.004729 -0.001934 0.000011 31 C -0.012048 -0.000000 -0.000000 0.000002 -0.000034 0.000000 32 H 0.000068 0.000256 0.000135 -0.000223 -0.000430 0.000547 33 H -0.001606 -0.000057 0.000103 0.002177 -0.009975 0.014249 34 H 0.036309 -0.022513 -0.001008 0.002614 -0.028807 -0.000129 35 H -0.000064 -0.019333 -0.002552 -0.000187 0.001777 0.000218 36 H 0.094148 -0.000067 0.027428 -0.002240 0.009433 -0.000380 37 H -0.364872 0.000000 0.000012 0.004371 0.002776 -0.000011 38 H 0.032439 -0.000000 0.000002 -0.000324 -0.000189 0.000000 39 H -0.000855 0.000000 -0.000000 0.000005 -0.000001 -0.000000 40 H -0.001416 -0.000000 0.000002 0.000006 -0.000003 -0.000000 41 H 0.023072 0.000001 -0.000066 -0.000353 -0.000580 0.000004 42 H 0.020063 0.000026 -0.022534 0.005149 -0.000468 0.001584 43 H -0.027929 -0.000032 0.004102 -0.002153 -0.016204 0.000931 7 8 9 10 11 12 1 S -0.001394 0.020653 -0.036412 0.000003 0.000567 -0.016506 2 F -0.000410 0.001054 -0.000010 0.000000 -0.003808 -0.002650 3 F -0.007456 -0.009396 -0.001592 -0.000000 -0.000312 0.001713 4 O 0.009800 0.031628 0.008871 0.000000 -0.000412 0.002659 5 H 0.003242 -0.043653 0.005732 0.000000 -0.003357 0.023014 6 N 0.028128 -0.030507 -0.000015 -0.000000 0.318279 0.322273 7 N 7.207875 -0.071731 0.000038 -0.000000 0.291030 -0.141635 8 N -0.071731 6.621739 -0.000566 0.000000 0.025679 0.428431 9 N 0.000038 -0.000566 7.115286 -0.000019 -0.000155 0.001466 10 N -0.000000 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-3.432426 13.518955 -0.202564 0.873133 -0.225869 0.486122 21 C 0.429665 -0.202564 9.896949 0.259801 0.930800 0.227602 22 C 0.269925 0.873133 0.259801 14.457011 0.365046 -3.839249 23 C -0.000571 -0.225869 0.930800 0.365046 15.052611 -5.233158 24 C -0.081462 0.486122 0.227602 -3.839249 -5.233158 14.118821 25 C -0.008866 0.002285 -0.105435 -0.268637 -1.087429 1.593653 26 C -0.003313 -0.001726 0.130435 -1.578892 0.207582 -0.438500 27 C -0.000144 -0.003162 0.024886 0.313323 -0.162718 -0.160639 28 C 0.000082 0.001028 -0.028933 -0.232656 -0.417063 -0.816569 29 C 0.001371 0.000276 0.058462 0.181228 0.872063 0.540848 30 C 0.007410 0.046300 -0.409867 -0.156999 -2.603222 0.033690 31 C -0.000005 -0.000251 0.006399 -0.014064 -0.064072 0.068924 32 H 0.002559 -0.002109 0.001063 0.000028 0.000048 0.000015 33 H -0.004540 -0.005989 -0.001922 0.004188 0.001495 -0.001126 34 H 0.065555 0.045388 0.047598 -0.006674 -0.014185 0.001805 35 H 0.016819 0.021044 -0.005461 0.000210 -0.000116 0.000339 36 H 0.052075 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-0.044482 -0.034706 0.042888 -0.039009 0.272021 10 N 0.036788 0.015247 -0.033635 0.518158 0.010531 -0.020112 11 C -0.000065 -0.000025 -0.000001 -0.000000 0.000004 0.000021 12 C -0.000608 -0.000020 0.000014 -0.000008 -0.000001 -0.000295 13 C -0.000998 0.001298 0.001693 -0.000447 -0.000903 -0.022725 14 C -0.242128 -0.130739 0.026373 -0.021771 0.028558 -0.199918 15 C 0.026644 0.026627 0.002217 -0.000128 -0.006210 -0.063919 16 C -0.005942 -0.000199 0.000883 -0.000048 0.000984 -0.010076 17 C -0.001334 -0.000400 0.000115 -0.000019 0.000189 -0.002036 18 C 0.001076 0.000596 -0.000036 0.000022 -0.000138 0.000551 19 C -0.008866 -0.003313 -0.000144 0.000082 0.001371 0.007410 20 C 0.002285 -0.001726 -0.003162 0.001028 0.000276 0.046300 21 C -0.105435 0.130435 0.024886 -0.028933 0.058462 -0.409867 22 C -0.268637 -1.578892 0.313323 -0.232656 0.181228 -0.156999 23 C -1.087429 0.207582 -0.162718 -0.417063 0.872063 -2.603222 24 C 1.593653 -0.438500 -0.160639 -0.816569 0.540848 0.033690 25 C 8.193887 0.604444 -2.368057 -0.253783 -0.120689 0.346720 26 C 0.604444 9.611315 -0.735384 0.857869 -1.341440 0.248192 27 C -2.368057 -0.735384 10.765981 -0.454318 -1.620761 -0.602545 28 C -0.253783 0.857869 -0.454318 11.734926 -1.045427 0.807721 29 C -0.120689 -1.341440 -1.620761 -1.045427 10.596107 -1.757321 30 C 0.346720 0.248192 -0.602545 0.807721 -1.757321 9.370867 31 C -1.308324 -1.014739 1.419954 -5.979903 -0.207974 0.113147 32 H 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000163 -0.000020 -0.000003 -0.000002 0.000002 -0.000065 34 H 0.000245 -0.000604 -0.000039 0.000000 0.000024 0.000844 35 H 0.000018 0.000004 -0.000000 0.000000 -0.000001 0.000002 36 H 0.043021 0.023480 0.002285 0.005876 -0.030263 0.016144 37 H -0.083036 -0.008530 -0.003823 -0.000192 0.056603 -0.092562 38 H -0.056278 0.490448 0.131921 0.060216 -0.167579 0.107219 39 H 0.102059 -0.010502 0.174461 -0.003766 0.118922 -0.051098 40 H 0.037531 0.006037 0.049176 0.013516 0.268964 -0.045077 41 H 0.000404 -0.009991 -0.027415 -0.013028 0.040452 0.393898 42 H -0.000732 -0.000006 -0.000389 0.000046 0.000328 0.002574 43 H -0.000941 0.001834 0.000970 -0.000169 -0.000167 -0.005857 31 32 33 34 35 36 1 S -0.012048 0.000068 -0.001606 0.036309 -0.000064 0.094148 2 F -0.000000 0.000256 -0.000057 -0.022513 -0.019333 -0.000067 3 F -0.000000 0.000135 0.000103 -0.001008 -0.002552 0.027428 4 O 0.000002 -0.000223 0.002177 0.002614 -0.000187 -0.002240 5 H -0.000034 -0.000430 -0.009975 -0.028807 0.001777 0.009433 6 N 0.000000 0.000547 0.014249 -0.000129 0.000218 -0.000380 7 N 0.000000 -0.023680 -0.008536 -0.004090 0.001706 -0.007575 8 N -0.000000 0.016824 -0.000563 0.034254 -0.002253 -0.007096 9 N 0.000213 -0.000003 0.000032 -0.000406 0.000081 -0.043456 10 N 0.160880 -0.000000 -0.000000 -0.000000 0.000000 0.000002 11 C 0.000000 0.331460 -0.027767 0.000299 -0.002629 -0.001968 12 C -0.000000 -0.018799 0.336409 0.004787 0.001192 -0.001331 13 C 0.000084 0.017220 0.029201 -0.057202 -0.003654 0.100583 14 C -0.000044 -0.016362 0.009482 -0.086458 0.010941 -0.330794 15 C 0.000167 0.002215 -0.024379 0.021849 0.011561 -0.134617 16 C 0.000069 -0.001153 0.007034 0.401949 -0.017937 -0.011447 17 C 0.000008 0.004994 0.015533 -0.112068 -0.102689 0.023112 18 C -0.000004 -0.002116 0.001181 -0.084788 0.374969 0.009533 19 C -0.000005 0.002559 -0.004540 0.065555 0.016819 0.052075 20 C -0.000251 -0.002109 -0.005989 0.045388 0.021044 0.152295 21 C 0.006399 0.001063 -0.001922 0.047598 -0.005461 0.174001 22 C -0.014064 0.000028 0.004188 -0.006674 0.000210 0.020696 23 C -0.064072 0.000048 0.001495 -0.014185 -0.000116 -0.090423 24 C 0.068924 0.000015 -0.001126 0.001805 0.000339 0.072781 25 C -1.308324 0.000002 -0.000163 0.000245 0.000018 0.043021 26 C -1.014739 0.000001 -0.000020 -0.000604 0.000004 0.023480 27 C 1.419954 0.000000 -0.000003 -0.000039 -0.000000 0.002285 28 C -5.979903 0.000000 -0.000002 0.000000 0.000000 0.005876 29 C -0.207974 -0.000000 0.000002 0.000024 -0.000001 -0.030263 30 C 0.113147 -0.000003 -0.000065 0.000844 0.000002 0.016144 31 C 14.331000 0.000000 0.000000 -0.000001 -0.000000 -0.000017 32 H 0.000000 0.423703 0.001151 0.000458 -0.000486 0.000288 33 H 0.000000 0.001151 0.431205 -0.002717 -0.000051 -0.000399 34 H -0.000001 0.000458 -0.002717 0.416470 -0.000504 -0.001459 35 H -0.000000 -0.000486 -0.000051 -0.000504 0.409505 -0.000582 36 H -0.000017 0.000288 -0.000399 -0.001459 -0.000582 0.609503 37 H -0.001177 0.000001 0.000252 -0.000526 -0.000003 -0.004331 38 H 0.031554 0.000000 -0.000022 0.000007 0.000000 0.002646 39 H -0.103083 -0.000000 0.000000 0.000000 -0.000000 -0.000197 40 H -0.055602 0.000000 0.000000 -0.000002 -0.000000 0.000425 41 H 0.008771 -0.000000 -0.000020 0.000154 0.000004 -0.008968 42 H -0.000013 -0.000008 0.007932 0.004747 0.000424 -0.015709 43 H 0.000025 0.000301 -0.005828 -0.005657 -0.000444 0.003093 37 38 39 40 41 42 1 S -0.364872 0.032439 -0.000855 -0.001416 0.023072 0.020063 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000026 3 F 0.000012 0.000002 -0.000000 0.000002 -0.000066 -0.022534 4 O 0.004371 -0.000324 0.000005 0.000006 -0.000353 0.005149 5 H 0.002776 -0.000189 -0.000001 -0.000003 -0.000580 -0.000468 6 N -0.000011 0.000000 -0.000000 -0.000000 0.000004 0.001584 7 N 0.000050 -0.000002 0.000000 0.000000 0.000015 -0.006451 8 N -0.000105 0.000004 -0.000000 -0.000001 0.000091 0.071099 9 N -0.002084 0.008027 -0.001348 -0.000229 -0.020753 0.001702 10 N 0.000104 -0.000769 -0.001265 -0.002113 -0.000326 0.000000 11 C 0.000010 -0.000001 0.000000 -0.000000 0.000017 0.009495 12 C 0.000048 -0.000023 0.000000 0.000001 -0.000081 -0.018691 13 C 0.001941 -0.000276 0.000011 0.000109 -0.003661 0.071670 14 C 0.046439 -0.016036 0.000836 0.001733 -0.024088 -0.087810 15 C 0.002717 -0.000373 0.000002 0.000275 -0.005819 -0.122397 16 C 0.005237 -0.000568 0.000016 0.000051 -0.000813 0.008912 17 C 0.001102 -0.000100 0.000002 0.000019 -0.000572 -0.006972 18 C -0.000107 0.000028 -0.000001 -0.000015 0.000213 0.019222 19 C 0.000398 -0.000093 0.000003 -0.000032 0.000682 0.008192 20 C -0.005065 0.000823 -0.000031 -0.000367 0.004928 0.152002 21 C 0.040036 -0.011850 0.001034 0.002660 -0.013147 0.078999 22 C 0.085544 -0.092554 0.013807 0.008623 -0.002517 0.056319 23 C 0.827718 -0.228896 0.040176 0.013670 -0.044654 -0.013879 24 C -0.351660 0.104758 0.025045 0.013815 0.048577 0.036642 25 C -0.083036 -0.056278 0.102059 0.037531 0.000404 -0.000732 26 C -0.008530 0.490448 -0.010502 0.006037 -0.009991 -0.000006 27 C -0.003823 0.131921 0.174461 0.049176 -0.027415 -0.000389 28 C -0.000192 0.060216 -0.003766 0.013516 -0.013028 0.000046 29 C 0.056603 -0.167579 0.118922 0.268964 0.040452 0.000328 30 C -0.092562 0.107219 -0.051098 -0.045077 0.393898 0.002574 31 C -0.001177 0.031554 -0.103083 -0.055602 0.008771 -0.000013 32 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000008 33 H 0.000252 -0.000022 0.000000 0.000000 -0.000020 0.007932 34 H -0.000526 0.000007 0.000000 -0.000002 0.000154 0.004747 35 H -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.000424 36 H -0.004331 0.002646 -0.000197 0.000425 -0.008968 -0.015709 37 H 0.623864 -0.065975 0.006905 -0.000132 -0.003406 0.000019 38 H -0.065975 0.446522 -0.025917 0.003334 -0.005300 -0.000039 39 H 0.006905 -0.025917 0.386691 -0.002587 0.002988 0.000000 40 H -0.000132 0.003334 -0.002587 0.374251 -0.013934 -0.000022 41 H -0.003406 -0.005300 0.002988 -0.013934 0.387972 0.000335 42 H 0.000019 -0.000039 0.000000 -0.000022 0.000335 0.469410 43 H 0.000180 0.000193 -0.000004 0.000024 -0.000446 -0.057708 43 1 S -0.027929 2 F -0.000032 3 F 0.004102 4 O -0.002153 5 H -0.016204 6 N 0.000931 7 N 0.016741 8 N -0.033663 9 N -0.005627 10 N 0.000000 11 C -0.015801 12 C -0.014655 13 C 0.447079 14 C 0.044747 15 C -0.034541 16 C -0.012991 17 C 0.015636 18 C -0.013477 19 C -0.013529 20 C -0.082272 21 C 0.038422 22 C 0.000296 23 C 0.044507 24 C -0.047052 25 C -0.000941 26 C 0.001834 27 C 0.000970 28 C -0.000169 29 C -0.000167 30 C -0.005857 31 C 0.000025 32 H 0.000301 33 H -0.005828 34 H -0.005657 35 H -0.000444 36 H 0.003093 37 H 0.000180 38 H 0.000193 39 H -0.000004 40 H 0.000024 41 H -0.000446 42 H -0.057708 43 H 0.471723 Mulliken charges: 1 1 S -1.077869 2 F -0.339170 3 F -0.334525 4 O -0.458533 5 H 0.280627 6 N -0.527494 7 N -0.355006 8 N 0.374500 9 N -0.347161 10 N -0.112301 11 C 0.075490 12 C 0.225363 13 C -0.956122 14 C 1.132736 15 C 0.848482 16 C -0.344857 17 C -0.123455 18 C 0.042154 19 C -0.420306 20 C -0.601954 21 C -0.435509 22 C 0.859313 23 C 1.304083 24 C -0.983848 25 C 0.427001 26 C -0.238993 27 C -0.439173 28 C 1.252396 29 C -0.447461 30 C -0.407739 31 C -1.379844 32 H 0.262037 33 H 0.234123 34 H 0.344480 35 H 0.308132 36 H 0.250470 37 H 0.281266 38 H 0.253024 39 H 0.327691 40 H 0.327309 41 H 0.287360 42 H 0.326938 43 H 0.306344 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.077869 2 F -0.339170 3 F -0.334525 4 O -0.177907 6 N -0.527494 7 N -0.355006 8 N 0.374500 9 N -0.347161 10 N -0.112301 11 C 0.337527 12 C 0.459486 13 C -0.322840 14 C 1.132736 15 C 0.848482 16 C -0.000377 17 C -0.123455 18 C 0.350285 19 C -0.420306 20 C -0.601954 21 C -0.185039 22 C 0.859313 23 C 1.585349 24 C -0.983848 25 C 0.427001 26 C 0.014031 27 C -0.111482 28 C 1.252396 29 C -0.120152 30 C -0.120379 31 C -1.379844 Electronic spatial extent (au): = 102093.6976 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4506 Y= -11.2848 Z= 8.4289 Tot= 14.0925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.1968 YY= -351.3196 ZZ= -170.5924 XY= -13.5139 XZ= 42.9167 YZ= -31.6406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.8394 YY= -116.2833 ZZ= 64.4439 XY= -13.5139 XZ= 42.9167 YZ= -31.6406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.7776 YYY= -6158.7572 ZZZ= -5254.9163 XYY= -625.7968 XXY= -1421.7629 XXZ= -1141.7198 XZZ= 104.9586 YZZ= -2313.3563 YYZ= -2107.2665 XYZ= 195.4624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7460.6119 YYYY= -87500.2532 ZZZZ= -116133.1056 XXXY= -8507.3257 XXXZ= -5537.5744 YYYX= -11609.8060 YYYZ= -39486.8778 ZZZX= -835.9296 ZZZY= -53454.4150 XXYY= -12707.4458 XXZZ= -12372.5291 YYZZ= -36649.3332 XXYZ= -9018.3076 YYXZ= -1292.6199 ZZXY= -27.4769 N-N= 2.809447656736D+03 E-N=-9.731586814828D+03 KE= 1.749068262732D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\27-Jun-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_M06L_dmso_UV\ \0,1\S,0,2.175388,5.357456,7.775086\F,0,0.039504,7.367942,1.0701\F,0,2 .828781,10.167546,4.825059\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,0,1.772765,7.738474,8.78658 6\N,0,0.083649,9.096942,16.079891\C,0,4.982187,7.522208,1.521624\C,0,4 .720402,6.019699,2.946974\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,0,1.427108,10.160488,2.905349\C,0,2.045896,9.487015,3.924568\C,0,2. 370126,7.854616,6.483627\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 .069625,8.681523,11.365653\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,0,2.317266,8.932576,6.59516 3\H,0,1.7256,4.634464,10.041413\H,0,1.379403,5.360239,12.066136\H,0,0. 821941,6.176156,14.312876\H,0,0.582811,10.201895,12.801906\H,0,1.14301 5,9.37231,10.532974\H,0,4.564839,8.563923,5.111879\H,0,4.818857,6.8687 67,5.598364\\Version=ES64L-G16RevA.03\HF=-1754.984396\RMSD=4.148e-09\P G=C01 [X(C21H13F2N5O1S1)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 20 hours 46 minutes 21.3 seconds. Elapsed time: 0 days 5 hours 11 minutes 56.3 seconds. File lengths (MBytes): RWF= 3962 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 19:29:37 2023.