Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_chloroform_UV.com Output=isavuconazole_2113413_APF_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-126284.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= 126286. 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 %chk=isavuconazole_2113413_APF_chloroform_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=chlor oform) ---------------------------------------------------------------------- 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=7,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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_APF_chloroform_UV --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18831 5.34783 7.72286 F -0.3441 7.42291 1.45328 F 2.95001 10.16672 4.80999 O 2.71952 5.92745 5.03797 H 1.77146 5.74281 4.99454 N 5.17923 6.08057 1.6287 N 4.91926 8.14466 2.52067 N 4.75054 7.19248 3.46595 N 1.87973 7.7196 8.74951 N -0.09661 9.16046 15.95038 C 5.1738 7.42711 1.44149 C 4.90492 5.97206 2.91532 C 4.41337 7.54521 4.82214 C 2.91283 7.32003 5.13417 C 2.01201 8.10409 4.1187 C 1.19609 7.40288 3.22493 C 0.43548 8.11237 2.30644 C 0.40844 9.50977 2.29606 C 1.24841 10.18351 3.15824 C 2.04729 9.49676 4.02912 C 2.56083 7.8397 6.47136 C 2.20159 7.11719 7.59587 C 1.75334 5.49616 9.34904 C 1.63589 6.83904 9.73122 C 1.26657 7.31469 11.07406 C 1.0786 6.42762 12.14305 C 0.72785 6.89803 13.39875 C 0.56014 8.27445 13.604 C 0.74809 9.17079 12.54219 C 1.09825 8.68987 11.29106 C 0.198 8.76348 14.89807 H 5.36885 7.89363 0.48529 H 4.80961 5.05863 3.48412 H 1.17978 6.32036 3.18298 H -0.31367 10.01322 1.65432 H 2.57327 8.91699 6.6003 H 1.5948 4.61372 9.95384 H 1.20939 5.35946 12.0072 H 0.58468 6.20669 14.22191 H 0.61831 10.23544 12.70355 H 1.24511 9.37515 10.46388 H 4.66989 8.59316 4.96255 H 4.99583 6.92922 5.51192 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422910 1.453281 3 9 0 2.950014 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037974 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972064 2.915322 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402883 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320363 3.182977 35 1 0 -0.313665 10.013223 1.654318 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946935 4.251648 0.000000 5 H 2.788094 4.454082 4.581930 0.966851 0.000000 6 N 6.827980 5.686805 5.637964 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648708 9 N 2.602792 7.633373 4.759592 4.206248 4.244903 10 N 9.351424 14.602952 11.593218 11.724484 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557161 5.638675 5.000660 3.046900 3.767528 13 C 4.265392 5.830750 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622116 2.369006 2.466450 2.529943 16 C 5.043721 2.347613 3.636965 2.790142 2.493681 17 C 6.328717 1.345722 4.100126 4.177555 3.824336 18 C 7.066808 2.373097 3.634695 5.068744 4.830075 19 C 6.715873 3.614395 2.371504 4.879710 4.833778 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813263 5.813211 2.885593 2.395095 2.683480 22 C 1.773963 6.656232 4.197727 2.868199 2.973359 23 C 1.689868 8.393719 6.621866 4.439006 4.361510 24 C 2.561717 8.531445 6.084318 4.902226 4.863768 25 C 3.993584 9.755275 7.085665 6.361592 6.299706 26 C 4.683539 10.829859 8.441376 7.309237 7.214585 27 C 6.062332 12.004951 9.454586 8.649359 8.547189 28 C 6.767855 12.214035 9.307346 9.140464 9.055343 29 C 6.317850 11.278828 8.101069 8.409463 8.352567 30 C 5.008946 10.023344 6.900313 7.025705 6.984592 31 C 8.192168 13.522323 10.550444 10.565156 10.472823 32 H 8.305377 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595410 2.745503 3.461189 34 H 4.751154 2.555316 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542405 6.110880 5.808725 36 H 3.761276 6.102059 2.215626 3.376323 3.646473 37 H 2.422489 9.160260 7.689709 5.211204 5.089272 38 H 4.394772 10.865378 8.828330 7.153549 7.045587 39 H 6.748848 12.860006 10.481456 9.432932 9.314932 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958166 6.595523 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263550 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371771 13.536203 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021444 15.533498 12 C 1.320008 2.208199 1.347753 6.800247 14.321098 13 C 3.595791 2.431462 1.441297 4.676966 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959167 4.648623 12.064442 16 C 4.490199 3.861119 3.568828 5.575723 12.911130 17 C 5.204866 4.489006 4.561841 6.614628 13.694481 18 C 5.913135 4.718201 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615828 6.142617 12.903279 20 C 5.219327 3.514509 3.596448 5.046632 12.117175 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340660 8.902499 23 C 8.466515 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368773 2.437922 5.389211 26 C 11.291025 10.501862 9.453057 3.718488 4.831692 27 C 12.610203 11.724107 10.720511 4.859762 3.508435 28 C 13.021400 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261714 12.405117 6.459308 1.162649 32 H 2.151857 2.099507 3.123818 8.972263 16.451293 33 H 2.150247 3.234783 2.134740 6.587052 14.010839 34 H 4.297548 4.213129 3.686604 5.782221 13.141609 35 H 6.755610 5.623662 6.073286 7.772608 14.323118 36 H 6.289126 4.769019 4.187912 2.556132 9.726841 37 H 9.181928 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426171 4.078258 5.630445 39 H 13.405774 12.627878 11.576566 5.823508 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217236 8.837874 8.125461 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990566 43 H 3.979100 3.229665 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088456 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567607 0.000000 16 C 4.359291 3.987297 3.594757 2.568909 1.398665 17 C 4.865110 4.992742 4.740677 3.842020 2.402044 18 C 5.270326 5.754749 5.126406 4.372844 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430247 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829349 7.179945 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003005 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250574 27 C 12.768029 11.322883 9.357367 8.558942 9.445792 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733994 9.593234 7.358481 6.563258 7.254018 31 C 14.409159 13.173201 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080262 2.851372 3.381479 4.183785 34 H 4.495539 3.750952 3.826649 2.794634 2.179423 35 H 6.070048 6.719725 6.202506 5.456456 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653214 7.895742 6.547699 5.682474 6.812164 38 H 11.472838 9.833335 8.165058 7.347385 8.390806 39 H 13.634098 12.106132 10.237494 9.447051 10.378450 40 H 12.468891 11.504819 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516516 42 H 3.743191 3.334148 1.087994 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399082 2.735342 2.385260 1.366843 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995684 22 C 4.494199 5.664595 6.085049 5.477542 4.290444 23 C 6.438231 7.627546 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995064 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972061 10.000547 10.339823 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376220 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168744 9.027524 9.058588 8.270204 7.368008 31 C 11.794471 12.610688 12.625835 11.871958 11.049508 32 H 5.015812 5.263315 5.522356 5.419058 5.114829 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399103 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388290 36 H 3.947444 4.863624 4.854314 3.899636 2.687713 37 H 7.294976 8.489247 9.166260 8.793335 7.690981 38 H 9.016881 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376078 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566230 8.822329 41 H 7.502976 8.294213 8.211660 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926740 43 H 4.460127 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429455 0.000000 24 C 3.533203 2.226457 1.401134 0.000000 25 C 4.809946 3.607087 2.553372 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401770 27 C 7.227400 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479464 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659935 5.286390 6.627932 7.229705 8.674685 34 H 3.876748 4.599205 6.247284 6.584571 7.953958 35 H 6.015879 7.072170 9.158876 8.894526 9.925261 36 H 1.085043 2.090109 4.464286 3.872880 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916236 4.626638 3.406797 41 H 4.475365 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791107 2.410772 1.385364 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508350 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878610 11.437282 10.744974 9.375947 34 H 8.961288 10.242071 10.620737 9.793172 8.447615 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328074 7.315548 6.221073 4.922441 37 H 2.889525 4.223398 5.272107 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408355 39 H 2.148120 1.084456 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084154 42 H 8.315439 9.464812 9.574246 8.553662 7.267457 43 H 7.718044 8.967651 9.325593 8.514261 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164479 0.000000 34 H 12.007331 5.225034 3.854654 0.000000 35 H 13.312418 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707692 7.238113 6.994960 10.083597 38 H 4.579016 12.509098 9.257161 8.876440 11.452487 39 H 2.672813 14.643386 11.596044 11.055547 13.162110 40 H 2.675668 13.316818 11.373843 10.309434 11.090695 41 H 4.597017 10.898273 8.947346 7.896043 8.969129 42 H 10.896844 4.585168 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333890 4.960796 4.305510 0.000000 41 H 4.111099 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317316 6.054682 7.680489 9.790005 9.045074 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782347 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): 0.3150513 0.0583377 0.0552083 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 2801.3844150939 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.03D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.18D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 363 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2515 1730. EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01835 SCF Done: E(RAPF) = -1753.93376006 A.U. after 22 cycles NFock= 22 Conv=0.24D-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: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.13392913D+03 **** Warning!!: The smallest alpha delta epsilon is 0.35696501D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 363 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2515 1730. 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 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 110 NMult 98 NNew 12 *********************************************************************** 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 0.3420 -1.3814 2.4901 8.2261 0.1944 2 -0.1471 0.4533 -1.1433 1.5341 0.0534 3 0.2678 -0.3335 1.0600 1.3065 0.0634 4 -0.5271 -0.0792 1.6112 2.8801 0.1722 5 0.0528 -0.2079 -0.0869 0.0536 0.0035 6 0.0209 0.3414 0.1065 0.1284 0.0085 7 -0.1239 -0.0402 0.4620 0.2305 0.0169 8 -0.0625 0.0710 0.0149 0.0092 0.0007 9 0.0699 0.0466 -0.3003 0.0972 0.0077 10 0.3152 0.0745 -0.6985 0.5928 0.0483 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0122 0.0493 -0.0885 0.0104 0.1958 2 0.0079 -0.0238 0.0594 0.0041 0.0530 3 -0.0193 0.0243 -0.0772 0.0069 0.0634 4 0.0474 0.0072 -0.1444 0.0231 0.1720 5 -0.0048 0.0203 0.0082 0.0005 0.0035 6 -0.0019 -0.0340 -0.0107 0.0013 0.0086 7 0.0136 0.0045 -0.0508 0.0028 0.0169 8 0.0070 -0.0082 -0.0017 0.0001 0.0007 9 -0.0077 -0.0056 0.0359 0.0014 0.0077 10 -0.0394 -0.0091 0.0854 0.0089 0.0487 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7629 0.4761 0.3942 2 0.9409 -0.1952 -0.2485 3 -1.5729 0.2588 0.3698 4 -1.8717 1.2850 -0.5644 5 -0.5307 -0.0524 0.0891 6 0.4780 0.0349 -0.0822 7 -0.8413 0.3797 -0.1610 8 0.0029 0.1011 -0.1879 9 0.6998 -0.1238 -0.4556 10 1.3134 -0.8473 0.7842 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0852 1.5890 -2.1960 -0.0431 -0.3095 -0.8848 2 0.0566 -0.7119 1.4443 0.0197 0.1889 0.6597 3 -0.1396 0.6907 -2.0001 -0.2368 -0.2790 -0.8898 4 0.4637 0.1042 -4.6197 0.7103 0.1595 -2.0261 5 0.0927 0.5514 1.1667 -0.0578 -0.2631 0.5327 6 -0.0229 -0.7745 -0.4490 -0.1697 0.0035 -0.7409 7 0.1094 0.1304 -1.8756 0.1986 0.0847 -0.6164 8 0.0684 -0.2402 0.0196 0.0527 -0.0001 -0.0629 9 -0.1538 -0.1552 0.8102 -0.0691 0.1461 0.4488 10 -0.5198 -0.2330 1.8666 -0.5682 0.0617 1.0004 <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 75.9453 -63.9166 188.7246 66.9178 86.97 2 -30.2131 -22.2906 16.0500 -12.1512 92.41 3 13.6104 3.9824 61.7764 26.4564 86.56 4 -50.9188 -2.2831 70.0301 5.6094 89.66 5 16.5753 4.3848 -4.5646 5.4652 79.34 6 5.8344 -1.5444 -13.0248 -2.9116 94.04 7 -1.8232 -4.9622 -3.0295 -3.2716 91.77 8 -1.8233 -0.0092 -1.1241 -0.9855 101.95 9 -51.6419 -67.6854 -6.1294 -41.8189 132.19 10 77.2526 70.3474 -15.0533 44.1822 82.03 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) 1 426.4087 465.1439 -694.0741 65.8262 2 97.8519 62.5616 -200.9194 -13.5020 3 297.8510 61.0313 -277.2037 27.2262 4 -697.6573 72.0041 643.1211 5.8227 5 19.8315 -7.7034 5.4707 5.8663 6 -7.0585 -8.4344 6.1941 -3.0996 7 -73.7157 10.7964 52.5998 -3.4398 8 0.1304 -5.0723 1.9793 -0.9875 9 -34.6043 4.0823 -96.7575 -42.4265 10 -292.7153 44.6691 387.3854 46.4464 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0042 -0.0680 -0.2205 0.2927 0.1951 2 -0.0012 -0.0108 -0.0679 0.0798 0.0532 3 -0.0052 -0.0081 -0.0818 0.0951 0.0634 4 -0.0250 -0.0006 -0.2326 0.2582 0.1721 5 -0.0003 -0.0042 -0.0007 0.0052 0.0035 6 -0.0000 -0.0116 -0.0011 0.0128 0.0085 7 -0.0017 -0.0002 -0.0235 0.0253 0.0169 8 -0.0004 -0.0006 -0.0000 0.0010 0.0007 9 -0.0005 -0.0003 -0.0108 0.0116 0.0077 10 -0.0124 -0.0007 -0.0597 0.0728 0.0485 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9647 eV 1285.19 nm f=0.1944 =0.000 107 ->109 0.14504 108 ->109 0.79322 108 <-109 -0.39649 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.89830753 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 1.4195 eV 873.43 nm f=0.0534 =0.000 107 ->109 0.68937 108 ->109 -0.16556 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9815 eV 625.70 nm f=0.0634 =0.000 105 ->109 -0.20567 106 ->109 0.66685 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4408 eV 507.96 nm f=0.1722 =0.000 104 ->109 0.14939 105 ->109 0.64284 106 ->109 0.17631 108 ->110 0.17122 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6286 eV 471.67 nm f=0.0035 =0.000 104 ->109 0.60815 108 ->110 -0.34863 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6949 eV 460.06 nm f=0.0085 =0.000 104 ->109 0.31638 105 ->109 -0.19869 106 ->109 -0.11022 108 ->110 0.58695 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9889 eV 414.81 nm f=0.0169 =0.000 103 ->109 0.70486 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.1317 eV 395.90 nm f=0.0007 =0.000 102 ->109 0.70577 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2260 eV 384.32 nm f=0.0077 =0.000 100 ->109 0.64433 101 ->109 0.27763 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3268 eV 372.68 nm f=0.0483 =0.000 100 ->109 -0.26850 101 ->109 0.63908 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.02991 -24.74758 -24.74136 -19.21894 -14.45376 Alpha occ. eigenvalues -- -14.39863 -14.38636 -14.36954 -14.35521 -10.32306 Alpha occ. eigenvalues -- -10.31057 -10.29281 -10.29111 -10.28787 -10.28547 Alpha occ. eigenvalues -- -10.27612 -10.27215 -10.26953 -10.26773 -10.25905 Alpha occ. eigenvalues -- -10.25595 -10.25124 -10.24745 -10.24308 -10.24191 Alpha occ. eigenvalues -- -10.23984 -10.23440 -10.22128 -10.21264 -10.19211 Alpha occ. eigenvalues -- -8.06199 -6.00751 -6.00386 -6.00225 -1.25854 Alpha occ. eigenvalues -- -1.24762 -1.11925 -1.10453 -1.03387 -0.94836 Alpha occ. eigenvalues -- -0.94165 -0.91911 -0.89872 -0.87875 -0.86729 Alpha occ. eigenvalues -- -0.86572 -0.83663 -0.80361 -0.80225 -0.77437 Alpha occ. eigenvalues -- -0.76644 -0.74762 -0.69906 -0.68880 -0.66107 Alpha occ. eigenvalues -- -0.65843 -0.64342 -0.63740 -0.62969 -0.61874 Alpha occ. eigenvalues -- -0.60539 -0.59382 -0.57680 -0.57165 -0.55930 Alpha occ. eigenvalues -- -0.55216 -0.54156 -0.52899 -0.52211 -0.51740 Alpha occ. eigenvalues -- -0.50421 -0.49331 -0.49103 -0.48474 -0.48147 Alpha occ. eigenvalues -- -0.47793 -0.46740 -0.46532 -0.45849 -0.45742 Alpha occ. eigenvalues -- -0.44719 -0.44551 -0.44149 -0.43656 -0.43420 Alpha occ. eigenvalues -- -0.42844 -0.41096 -0.40947 -0.40019 -0.39505 Alpha occ. eigenvalues -- -0.39320 -0.38782 -0.38279 -0.37059 -0.36294 Alpha occ. eigenvalues -- -0.35575 -0.34650 -0.34443 -0.33670 -0.33230 Alpha occ. eigenvalues -- -0.31444 -0.30580 -0.30110 -0.28867 -0.27968 Alpha occ. eigenvalues -- -0.27440 -0.25377 -0.20572 Alpha virt. eigenvalues -- -0.17003 -0.09222 -0.04669 -0.03343 -0.01731 Alpha virt. eigenvalues -- -0.01709 -0.01142 -0.01036 -0.00207 0.00169 Alpha virt. eigenvalues -- 0.00602 0.00924 0.01268 0.01622 0.01867 Alpha virt. eigenvalues -- 0.02026 0.02747 0.02938 0.03129 0.03531 Alpha virt. eigenvalues -- 0.03716 0.04062 0.04367 0.04755 0.05190 Alpha virt. eigenvalues -- 0.05255 0.05621 0.05953 0.06447 0.06652 Alpha virt. eigenvalues -- 0.06917 0.07245 0.07397 0.07588 0.08057 Alpha virt. eigenvalues -- 0.08172 0.08433 0.08881 0.08951 0.09235 Alpha virt. eigenvalues -- 0.09462 0.09744 0.10333 0.10357 0.10576 Alpha virt. eigenvalues -- 0.10824 0.11057 0.11281 0.11393 0.11721 Alpha virt. eigenvalues -- 0.11984 0.12417 0.12605 0.12708 0.12856 Alpha virt. eigenvalues -- 0.12943 0.13132 0.13291 0.13546 0.13623 Alpha virt. eigenvalues -- 0.13722 0.13921 0.14158 0.14446 0.14636 Alpha virt. eigenvalues -- 0.14716 0.14822 0.15272 0.15541 0.15598 Alpha virt. eigenvalues -- 0.15841 0.16012 0.16092 0.16525 0.16710 Alpha virt. eigenvalues -- 0.16943 0.17126 0.17567 0.17887 0.18167 Alpha virt. eigenvalues -- 0.18242 0.18775 0.18864 0.19085 0.19220 Alpha virt. eigenvalues -- 0.19254 0.19750 0.19822 0.20208 0.20239 Alpha virt. eigenvalues -- 0.20791 0.20912 0.21109 0.21368 0.21465 Alpha virt. eigenvalues -- 0.21756 0.22179 0.22500 0.22646 0.22836 Alpha virt. eigenvalues -- 0.23264 0.23404 0.23612 0.23778 0.24091 Alpha virt. eigenvalues -- 0.24310 0.24559 0.24666 0.24729 0.25175 Alpha virt. eigenvalues -- 0.25494 0.25565 0.25637 0.25970 0.26179 Alpha virt. eigenvalues -- 0.26287 0.26637 0.26889 0.26956 0.27135 Alpha virt. eigenvalues -- 0.27309 0.27591 0.27863 0.28276 0.28449 Alpha virt. eigenvalues -- 0.28589 0.28720 0.29115 0.29311 0.29537 Alpha virt. eigenvalues -- 0.29699 0.30024 0.30316 0.30562 0.30757 Alpha virt. eigenvalues -- 0.30963 0.31290 0.31454 0.31738 0.32091 Alpha virt. eigenvalues -- 0.32486 0.32701 0.32942 0.33082 0.33786 Alpha virt. eigenvalues -- 0.34005 0.34308 0.34620 0.34895 0.35278 Alpha virt. eigenvalues -- 0.35512 0.35813 0.36134 0.36247 0.36633 Alpha virt. eigenvalues -- 0.36917 0.37219 0.37555 0.37819 0.38007 Alpha virt. eigenvalues -- 0.38471 0.38734 0.39139 0.39313 0.40031 Alpha virt. eigenvalues -- 0.40257 0.40808 0.41028 0.41431 0.41485 Alpha virt. eigenvalues -- 0.41752 0.42460 0.42749 0.43089 0.43322 Alpha virt. eigenvalues -- 0.43558 0.44241 0.44498 0.44646 0.44915 Alpha virt. eigenvalues -- 0.45156 0.45605 0.46029 0.46336 0.46841 Alpha virt. eigenvalues -- 0.47067 0.47369 0.47573 0.48043 0.48636 Alpha virt. eigenvalues -- 0.48802 0.48946 0.49170 0.49762 0.50568 Alpha virt. eigenvalues -- 0.50846 0.50958 0.51328 0.51711 0.52145 Alpha virt. eigenvalues -- 0.52437 0.52961 0.53212 0.53625 0.53908 Alpha virt. eigenvalues -- 0.54152 0.54795 0.55010 0.55354 0.56196 Alpha virt. eigenvalues -- 0.56611 0.56797 0.57575 0.57694 0.57992 Alpha virt. eigenvalues -- 0.58061 0.58343 0.58694 0.58779 0.59398 Alpha virt. eigenvalues -- 0.59565 0.60149 0.60380 0.60809 0.61108 Alpha virt. eigenvalues -- 0.61864 0.61970 0.62110 0.62399 0.62690 Alpha virt. eigenvalues -- 0.63298 0.64115 0.64310 0.64414 0.64927 Alpha virt. eigenvalues -- 0.65106 0.65656 0.65808 0.66422 0.66853 Alpha virt. eigenvalues -- 0.67094 0.67292 0.67913 0.68091 0.68381 Alpha virt. eigenvalues -- 0.68809 0.69279 0.69386 0.69763 0.70044 Alpha virt. eigenvalues -- 0.70332 0.70862 0.71013 0.71143 0.71524 Alpha virt. eigenvalues -- 0.72398 0.72571 0.73421 0.73475 0.73540 Alpha virt. eigenvalues -- 0.73931 0.73975 0.74616 0.74939 0.75340 Alpha virt. eigenvalues -- 0.75499 0.75585 0.75681 0.76338 0.76723 Alpha virt. eigenvalues -- 0.76819 0.77155 0.77578 0.77791 0.78224 Alpha virt. eigenvalues -- 0.78546 0.78847 0.79297 0.79670 0.79889 Alpha virt. eigenvalues -- 0.80228 0.80469 0.80917 0.81217 0.81677 Alpha virt. eigenvalues -- 0.82010 0.82762 0.83123 0.83354 0.83524 Alpha virt. eigenvalues -- 0.84072 0.84430 0.84873 0.85344 0.85666 Alpha virt. eigenvalues -- 0.85982 0.86734 0.87026 0.87246 0.87793 Alpha virt. eigenvalues -- 0.87970 0.88341 0.88756 0.88990 0.89241 Alpha virt. eigenvalues -- 0.89603 0.89783 0.90006 0.90448 0.90692 Alpha virt. eigenvalues -- 0.90951 0.91094 0.91217 0.91958 0.92124 Alpha virt. eigenvalues -- 0.92902 0.93288 0.93663 0.93950 0.94286 Alpha virt. eigenvalues -- 0.94547 0.94948 0.95269 0.95493 0.96115 Alpha virt. eigenvalues -- 0.96360 0.96400 0.96633 0.97575 0.98121 Alpha virt. eigenvalues -- 0.98516 0.99063 0.99671 1.00280 1.00455 Alpha virt. eigenvalues -- 1.00629 1.00799 1.01553 1.02054 1.02546 Alpha virt. eigenvalues -- 1.03084 1.03457 1.04597 1.04998 1.05137 Alpha virt. eigenvalues -- 1.05445 1.05893 1.06437 1.06643 1.06929 Alpha virt. eigenvalues -- 1.08392 1.08830 1.09139 1.09653 1.09870 Alpha virt. eigenvalues -- 1.10205 1.10718 1.11412 1.11895 1.12223 Alpha virt. eigenvalues -- 1.12764 1.13069 1.13247 1.14551 1.15177 Alpha virt. eigenvalues -- 1.15363 1.16579 1.17055 1.17756 1.18445 Alpha virt. eigenvalues -- 1.18820 1.19363 1.19672 1.20800 1.21016 Alpha virt. eigenvalues -- 1.21595 1.21892 1.22853 1.23477 1.23615 Alpha virt. eigenvalues -- 1.24276 1.24760 1.25421 1.25666 1.26804 Alpha virt. eigenvalues -- 1.27616 1.27684 1.27962 1.29296 1.29604 Alpha virt. eigenvalues -- 1.29938 1.30491 1.31621 1.31771 1.32025 Alpha virt. eigenvalues -- 1.32184 1.32799 1.33199 1.34771 1.35411 Alpha virt. eigenvalues -- 1.36265 1.36426 1.36745 1.38947 1.39632 Alpha virt. eigenvalues -- 1.40210 1.40626 1.41152 1.41561 1.42332 Alpha virt. eigenvalues -- 1.42442 1.43148 1.43599 1.43906 1.44959 Alpha virt. eigenvalues -- 1.45220 1.45384 1.46002 1.46440 1.47595 Alpha virt. eigenvalues -- 1.48014 1.49066 1.49795 1.50016 1.50770 Alpha virt. eigenvalues -- 1.51308 1.51733 1.52387 1.52880 1.53723 Alpha virt. eigenvalues -- 1.54596 1.55136 1.55272 1.55643 1.56472 Alpha virt. eigenvalues -- 1.57065 1.57445 1.59027 1.59672 1.61248 Alpha virt. eigenvalues -- 1.62142 1.62493 1.63212 1.63903 1.64015 Alpha virt. eigenvalues -- 1.66540 1.67423 1.68071 1.69047 1.69379 Alpha virt. eigenvalues -- 1.70035 1.70648 1.71201 1.72752 1.72853 Alpha virt. eigenvalues -- 1.74036 1.74446 1.75049 1.76387 1.76677 Alpha virt. eigenvalues -- 1.77821 1.79021 1.79455 1.80275 1.80507 Alpha virt. eigenvalues -- 1.81239 1.82317 1.84050 1.84493 1.85620 Alpha virt. eigenvalues -- 1.86515 1.86736 1.87455 1.88321 1.88825 Alpha virt. eigenvalues -- 1.90399 1.91694 1.95077 1.95817 1.96502 Alpha virt. eigenvalues -- 1.97192 1.97452 1.97838 1.99730 1.99878 Alpha virt. eigenvalues -- 2.01242 2.02427 2.03309 2.03992 2.04495 Alpha virt. eigenvalues -- 2.04717 2.06028 2.06127 2.07126 2.07438 Alpha virt. eigenvalues -- 2.08557 2.09928 2.10572 2.11906 2.13035 Alpha virt. eigenvalues -- 2.13253 2.14513 2.15020 2.15685 2.16857 Alpha virt. eigenvalues -- 2.19019 2.20511 2.23092 2.23728 2.24612 Alpha virt. eigenvalues -- 2.25492 2.26887 2.29140 2.29815 2.30119 Alpha virt. eigenvalues -- 2.30610 2.32278 2.33062 2.36465 2.36675 Alpha virt. eigenvalues -- 2.38149 2.40084 2.41566 2.43783 2.44069 Alpha virt. eigenvalues -- 2.44974 2.46209 2.46789 2.47364 2.50073 Alpha virt. eigenvalues -- 2.50917 2.52813 2.53471 2.54698 2.55530 Alpha virt. eigenvalues -- 2.56112 2.58377 2.59917 2.61115 2.62740 Alpha virt. eigenvalues -- 2.64864 2.65324 2.65725 2.68105 2.70299 Alpha virt. eigenvalues -- 2.72084 2.73059 2.73734 2.74791 2.77943 Alpha virt. eigenvalues -- 2.79508 2.80233 2.81553 2.82056 2.83472 Alpha virt. eigenvalues -- 2.83818 2.85773 2.87025 2.88009 2.89130 Alpha virt. eigenvalues -- 2.90147 2.90434 2.90733 2.91446 2.91924 Alpha virt. eigenvalues -- 2.92691 2.94357 2.94783 2.95319 2.95769 Alpha virt. eigenvalues -- 2.97605 2.97998 2.98584 2.99640 3.00591 Alpha virt. eigenvalues -- 3.02243 3.03329 3.04684 3.05300 3.06403 Alpha virt. eigenvalues -- 3.07559 3.08459 3.09339 3.12987 3.13282 Alpha virt. eigenvalues -- 3.14361 3.14687 3.14997 3.15355 3.15914 Alpha virt. eigenvalues -- 3.16663 3.17404 3.17880 3.20787 3.21655 Alpha virt. eigenvalues -- 3.22312 3.23394 3.23642 3.24816 3.25658 Alpha virt. eigenvalues -- 3.26315 3.27543 3.28130 3.28657 3.29292 Alpha virt. eigenvalues -- 3.29866 3.32003 3.32807 3.32989 3.33332 Alpha virt. eigenvalues -- 3.33976 3.35732 3.35814 3.36828 3.38291 Alpha virt. eigenvalues -- 3.39369 3.39568 3.40324 3.41051 3.41181 Alpha virt. eigenvalues -- 3.41523 3.42321 3.42614 3.42908 3.43156 Alpha virt. eigenvalues -- 3.43565 3.44390 3.44900 3.45781 3.46731 Alpha virt. eigenvalues -- 3.47254 3.47534 3.48136 3.48628 3.48722 Alpha virt. eigenvalues -- 3.49308 3.50229 3.51167 3.52643 3.52920 Alpha virt. eigenvalues -- 3.53841 3.54271 3.54726 3.55333 3.55826 Alpha virt. eigenvalues -- 3.56776 3.57136 3.57595 3.58929 3.59521 Alpha virt. eigenvalues -- 3.59745 3.60168 3.60601 3.61193 3.61956 Alpha virt. eigenvalues -- 3.62232 3.62922 3.63875 3.64265 3.64762 Alpha virt. eigenvalues -- 3.65173 3.65516 3.66077 3.66599 3.66869 Alpha virt. eigenvalues -- 3.67488 3.68539 3.69568 3.70530 3.71369 Alpha virt. eigenvalues -- 3.71900 3.72390 3.72758 3.73709 3.75421 Alpha virt. eigenvalues -- 3.76100 3.76585 3.77390 3.77918 3.78623 Alpha virt. eigenvalues -- 3.79288 3.81810 3.82813 3.83679 3.84097 Alpha virt. eigenvalues -- 3.84537 3.85457 3.86509 3.87561 3.88785 Alpha virt. eigenvalues -- 3.89047 3.89571 3.91584 3.92075 3.92735 Alpha virt. eigenvalues -- 3.93793 3.94643 3.96272 3.97966 3.99185 Alpha virt. eigenvalues -- 3.99959 4.00620 4.01136 4.01952 4.02026 Alpha virt. eigenvalues -- 4.02777 4.03714 4.04528 4.06789 4.07181 Alpha virt. eigenvalues -- 4.07432 4.08224 4.08577 4.09718 4.12474 Alpha virt. eigenvalues -- 4.12787 4.14010 4.14207 4.15247 4.16163 Alpha virt. eigenvalues -- 4.18116 4.20668 4.21315 4.24561 4.26493 Alpha virt. eigenvalues -- 4.29552 4.32272 4.41543 4.41711 4.46612 Alpha virt. eigenvalues -- 4.50135 4.52918 4.53698 4.56295 4.64160 Alpha virt. eigenvalues -- 4.64424 4.66223 4.67794 4.75082 4.78333 Alpha virt. eigenvalues -- 4.79622 4.80374 4.81929 4.83458 4.86700 Alpha virt. eigenvalues -- 4.87281 4.96336 4.99001 4.99683 5.01428 Alpha virt. eigenvalues -- 5.02684 5.03604 5.06613 5.08499 5.11423 Alpha virt. eigenvalues -- 5.12287 5.13278 5.14652 5.17229 5.17705 Alpha virt. eigenvalues -- 5.19332 5.23580 5.26900 5.28782 5.29509 Alpha virt. eigenvalues -- 5.32954 5.34280 5.37941 5.41678 5.48293 Alpha virt. eigenvalues -- 5.54608 5.56020 5.60586 5.62029 5.66341 Alpha virt. eigenvalues -- 5.75836 5.80843 5.90671 5.95916 6.39610 Alpha virt. eigenvalues -- 6.49246 6.53346 6.63224 6.80199 6.84685 Alpha virt. eigenvalues -- 6.95994 7.02956 7.14300 7.21279 7.43038 Alpha virt. eigenvalues -- 8.20021 8.25671 8.27017 8.28493 8.31789 Alpha virt. eigenvalues -- 8.33957 8.35014 8.35373 8.36443 8.39312 Alpha virt. eigenvalues -- 8.40784 8.42882 8.43523 8.45172 8.49882 Alpha virt. eigenvalues -- 8.51700 8.52215 8.53910 8.54503 8.56730 Alpha virt. eigenvalues -- 8.57091 8.57387 8.59890 8.66107 8.67545 Alpha virt. eigenvalues -- 8.69154 8.70542 8.72392 8.75922 8.76526 Alpha virt. eigenvalues -- 8.77032 8.77329 8.78278 8.78745 8.81582 Alpha virt. eigenvalues -- 8.85769 8.86704 8.89607 8.94366 8.98915 Alpha virt. eigenvalues -- 9.10527 9.17179 9.21249 9.23375 9.28008 Alpha virt. eigenvalues -- 9.30529 9.52408 9.59691 9.77025 9.79762 Alpha virt. eigenvalues -- 17.34135 17.76154 17.86427 23.75813 23.76350 Alpha virt. eigenvalues -- 23.89272 23.97602 24.00761 24.03648 24.09699 Alpha virt. eigenvalues -- 24.10153 24.11486 24.12024 24.12719 24.15178 Alpha virt. eigenvalues -- 24.16411 24.17871 24.23044 24.23726 24.25689 Alpha virt. eigenvalues -- 24.26048 24.27593 24.31371 24.32267 35.68700 Alpha virt. eigenvalues -- 35.69402 35.79711 35.80931 35.94796 50.18071 Alpha virt. eigenvalues -- 66.96990 67.01087 189.54305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.014669 -0.000034 -0.002620 -0.048000 -0.031695 0.001249 2 F -0.000034 9.341894 0.000219 0.000983 0.000669 0.000304 3 F -0.002620 0.000219 9.224780 -0.005499 0.000334 0.000078 4 O -0.048000 0.000983 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0.017270 0.002187 -0.000742 37 H -0.251364 0.000000 -0.000017 0.003901 0.001956 -0.000002 38 H 0.015145 -0.000000 0.000005 -0.000327 -0.000114 0.000000 39 H -0.000268 0.000000 -0.000000 0.000005 0.000005 -0.000000 40 H -0.000578 0.000000 0.000002 0.000005 -0.000001 -0.000000 41 H 0.009435 0.000001 0.000034 -0.000335 -0.000300 0.000004 42 H 0.009114 0.000114 -0.019541 0.009452 -0.003020 0.004554 43 H -0.022643 -0.000112 0.003802 0.002212 -0.006815 -0.002020 7 8 9 10 11 12 1 S 0.002528 0.015605 -0.059287 0.000028 -0.000799 -0.009096 2 F -0.000600 0.000588 -0.000011 0.000000 -0.002087 -0.001476 3 F -0.010741 -0.007418 -0.002325 0.000000 0.000479 -0.000728 4 O 0.007681 0.022149 0.008860 0.000000 0.002314 -0.004836 5 H 0.004559 -0.044212 0.008358 -0.000000 -0.002952 0.031529 6 N -0.026189 0.074872 -0.000024 -0.000000 0.236150 0.180297 7 N 7.149344 0.010797 0.000363 -0.000000 0.266864 -0.126739 8 N 0.010797 6.640160 -0.001583 -0.000000 -0.103067 0.316987 9 N 0.000363 -0.001583 7.335996 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0.172247 -0.585282 0.248169 -0.364701 25 C 7.355146 0.831116 -1.120895 -0.195029 -0.647582 0.513189 26 C 0.831116 9.165168 -0.341864 0.982995 -1.304828 0.273717 27 C -1.120895 -0.341864 8.496190 -0.425321 -0.725021 -0.753982 28 C -0.195029 0.982995 -0.425321 9.345208 -0.257769 0.776379 29 C -0.647582 -1.304828 -0.725021 -0.257769 8.917032 -1.319907 30 C 0.513189 0.273717 -0.753982 0.776379 -1.319907 8.186640 31 C -1.127329 -0.619606 0.767320 -4.852726 -0.084667 -0.104756 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000005 33 H -0.000224 -0.000045 -0.000005 -0.000004 0.000006 -0.000084 34 H 0.000128 -0.000628 -0.000082 0.000019 -0.000010 0.000962 35 H -0.000028 -0.000013 -0.000001 -0.000000 0.000006 0.000008 36 H 0.046269 0.018163 0.003091 0.003529 -0.027474 -0.003586 37 H -0.051206 -0.071271 -0.024793 -0.006408 0.041314 -0.036604 38 H -0.139741 0.637181 0.057083 0.093681 -0.112637 0.073042 39 H 0.068597 -0.064001 0.385243 -0.097073 0.063374 -0.043189 40 H 0.024073 -0.019118 0.051439 -0.066810 0.424941 -0.095788 41 H -0.101620 0.018878 -0.027720 0.020750 0.011480 0.471344 42 H -0.001391 0.000109 -0.000295 0.000067 0.000360 0.001957 43 H 0.000763 0.002773 0.000678 -0.000067 -0.000482 -0.004393 31 32 33 34 35 36 1 S -0.011024 0.000099 -0.001946 0.031876 -0.000081 0.059980 2 F -0.000000 0.000062 -0.000009 -0.024995 -0.011680 -0.000426 3 F -0.000000 0.000284 0.000119 -0.003242 -0.002176 0.029664 4 O -0.000000 -0.000308 -0.001776 0.003125 -0.000425 0.017270 5 H 0.000017 -0.000541 -0.005250 -0.027249 0.000181 0.002187 6 N 0.000000 -0.021521 -0.004955 -0.000502 0.000028 -0.000742 7 N 0.000000 -0.065327 -0.007987 -0.000506 -0.000692 -0.009548 8 N -0.000000 0.032436 -0.044132 0.024218 -0.000320 -0.009870 9 N -0.004456 -0.000012 0.000109 -0.000915 0.000022 -0.061439 10 N -0.383370 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.400820 -0.023940 0.001168 0.000229 -0.000050 12 C 0.000000 -0.025373 0.398671 -0.006231 0.000238 0.003966 13 C 0.000046 0.040128 0.092674 -0.096187 -0.000690 0.227881 14 C -0.000257 -0.013534 -0.007508 -0.107956 0.008252 -0.238079 15 C -0.000112 0.006527 -0.034147 -0.109754 -0.008656 -0.065506 16 C 0.000042 -0.009303 0.004387 0.427833 -0.005457 -0.015716 17 C 0.000003 0.007646 0.015934 -0.063748 -0.133603 0.029425 18 C 0.000001 -0.002961 -0.000029 -0.040832 0.430856 0.013794 19 C -0.000018 -0.002326 -0.006450 0.045659 -0.071043 0.041613 20 C -0.000002 -0.010568 -0.014127 0.086928 0.057946 0.074662 21 C 0.000454 0.000847 -0.003049 0.067566 -0.001390 0.093801 22 C 0.001771 0.000579 0.004594 0.038724 -0.000646 -0.088901 23 C 0.015950 0.000040 0.000619 -0.012680 -0.000027 -0.054822 24 C 0.099289 0.000128 -0.001540 0.002941 -0.000249 -0.021770 25 C -1.127329 0.000006 -0.000224 0.000128 -0.000028 0.046269 26 C -0.619606 0.000003 -0.000045 -0.000628 -0.000013 0.018163 27 C 0.767320 0.000000 -0.000005 -0.000082 -0.000001 0.003091 28 C -4.852726 -0.000000 -0.000004 0.000019 -0.000000 0.003529 29 C -0.084667 -0.000001 0.000006 -0.000010 0.000006 -0.027474 30 C -0.104756 -0.000005 -0.000084 0.000962 0.000008 -0.003586 31 C 13.158732 -0.000000 -0.000000 -0.000000 0.000000 -0.000010 32 H -0.000000 0.666624 0.003353 -0.000077 -0.000202 0.000463 33 H -0.000000 0.003353 0.652129 -0.001083 0.000013 -0.000060 34 H -0.000000 -0.000077 -0.001083 0.773489 0.002126 -0.004955 35 H 0.000000 -0.000202 0.000013 0.002126 0.677408 -0.000073 36 H -0.000010 0.000463 -0.000060 -0.004955 -0.000073 0.934087 37 H 0.003769 -0.000001 0.000202 -0.000434 -0.000001 -0.003151 38 H 0.013995 0.000000 -0.000010 0.000000 -0.000000 0.001532 39 H -0.049694 -0.000000 0.000000 -0.000000 0.000000 -0.000118 40 H -0.021837 0.000000 0.000000 -0.000003 0.000000 0.000370 41 H 0.013435 -0.000001 -0.000028 0.000209 -0.000002 -0.012630 42 H 0.000013 -0.001858 0.008887 0.005544 -0.000002 -0.049018 43 H -0.000000 0.000983 -0.011858 -0.005567 -0.000013 0.004381 37 38 39 40 41 42 1 S -0.251364 0.015145 -0.000268 -0.000578 0.009435 0.009114 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000114 3 F -0.000017 0.000005 -0.000000 0.000002 0.000034 -0.019541 4 O 0.003901 -0.000327 0.000005 0.000005 -0.000335 0.009452 5 H 0.001956 -0.000114 0.000005 -0.000001 -0.000300 -0.003020 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000004 0.004554 7 N 0.000053 -0.000005 0.000000 -0.000000 0.000058 0.019456 8 N 0.000091 -0.000014 0.000000 -0.000001 0.000106 0.016218 9 N 0.011985 0.004110 -0.000304 0.001151 -0.028975 0.000759 10 N 0.000002 0.000008 -0.005046 -0.004561 -0.000310 -0.000000 11 C -0.000013 0.000001 -0.000000 0.000000 0.000002 0.004450 12 C -0.000057 -0.000023 0.000000 0.000001 -0.000085 -0.026425 13 C -0.003283 0.001233 -0.000031 0.000104 -0.005006 0.037005 14 C 0.037917 -0.015136 0.000682 0.001588 -0.025415 -0.121197 15 C 0.001267 -0.000751 0.000027 0.000343 -0.008971 -0.251184 16 C 0.003335 -0.000481 0.000013 0.000024 0.000092 0.014447 17 C 0.000563 -0.000100 0.000003 0.000025 -0.000779 -0.006599 18 C 0.000114 0.000003 -0.000001 -0.000016 0.000175 0.013209 19 C -0.000033 -0.000067 0.000003 -0.000059 0.001796 -0.010511 20 C -0.000094 0.000121 -0.000016 -0.000344 0.006975 0.123300 21 C 0.012733 -0.000664 0.000359 0.002487 -0.022361 0.236500 22 C 0.148811 -0.142729 0.012709 0.007397 0.023111 0.175284 23 C 0.700737 -0.152161 0.021374 0.005758 -0.018577 -0.004424 24 C -0.350876 0.032610 0.018181 0.005522 0.014583 0.031360 25 C -0.051206 -0.139741 0.068597 0.024073 -0.101620 -0.001391 26 C -0.071271 0.637181 -0.064001 -0.019118 0.018878 0.000109 27 C -0.024793 0.057083 0.385243 0.051439 -0.027720 -0.000295 28 C -0.006408 0.093681 -0.097073 -0.066810 0.020750 0.000067 29 C 0.041314 -0.112637 0.063374 0.424941 0.011480 0.000360 30 C -0.036604 0.073042 -0.043189 -0.095788 0.471344 0.001957 31 C 0.003769 0.013995 -0.049694 -0.021837 0.013435 0.000013 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001858 33 H 0.000202 -0.000010 0.000000 0.000000 -0.000028 0.008887 34 H -0.000434 0.000000 -0.000000 -0.000003 0.000209 0.005544 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.000002 36 H -0.003151 0.001532 -0.000118 0.000370 -0.012630 -0.049018 37 H 0.851706 -0.060289 0.004025 0.000031 -0.003026 -0.000036 38 H -0.060289 0.747778 -0.025185 0.001191 -0.000326 0.000026 39 H 0.004025 -0.025185 0.644798 -0.000258 0.001278 -0.000001 40 H 0.000031 0.001191 -0.000258 0.639465 -0.021461 -0.000016 41 H -0.003026 -0.000326 0.001278 -0.021461 0.702340 0.000610 42 H -0.000036 0.000026 -0.000001 -0.000016 0.000610 0.784471 43 H 0.000497 0.000056 -0.000004 0.000014 -0.000414 -0.064601 43 1 S -0.022643 2 F -0.000112 3 F 0.003802 4 O 0.002212 5 H -0.006815 6 N -0.002020 7 N 0.013317 8 N -0.061895 9 N -0.002774 10 N 0.000000 11 C -0.011901 12 C 0.003020 13 C 0.545918 14 C 0.001267 15 C 0.026029 16 C -0.013568 17 C 0.006521 18 C -0.005782 19 C 0.000593 20 C -0.047927 21 C -0.027482 22 C -0.067804 23 C 0.027818 24 C -0.022248 25 C 0.000763 26 C 0.002773 27 C 0.000678 28 C -0.000067 29 C -0.000482 30 C -0.004393 31 C -0.000000 32 H 0.000983 33 H -0.011858 34 H -0.005567 35 H -0.000013 36 H 0.004381 37 H 0.000497 38 H 0.000056 39 H -0.000004 40 H 0.000014 41 H -0.000414 42 H -0.064601 43 H 0.655298 Mulliken charges: 1 1 S -0.659744 2 F -0.305487 3 F -0.282030 4 O -0.441124 5 H 0.305523 6 N -0.476082 7 N -0.329158 8 N 0.298781 9 N -0.171371 10 N -0.293990 11 C 0.299945 12 C 0.367925 13 C -0.329879 14 C 1.289726 15 C 1.463181 16 C -0.164207 17 C -0.306986 18 C 0.291508 19 C -0.466445 20 C -0.863166 21 C -0.449079 22 C 0.730770 23 C 0.940011 24 C -0.521141 25 C 0.821420 26 C -0.503982 27 C -0.499302 28 C 1.124480 29 C -0.365431 30 C -0.056495 31 C -0.814971 32 H -0.007112 33 H -0.011451 34 H -0.004877 35 H 0.060159 36 H 0.061812 37 H 0.037954 38 H -0.028042 39 H 0.064510 40 H 0.064917 41 H -0.018354 42 H 0.062855 43 H 0.084430 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.659744 2 F -0.305487 3 F -0.282030 4 O -0.135602 6 N -0.476082 7 N -0.329158 8 N 0.298781 9 N -0.171371 10 N -0.293990 11 C 0.292833 12 C 0.356475 13 C -0.182594 14 C 1.289726 15 C 1.463181 16 C -0.169085 17 C -0.306986 18 C 0.351667 19 C -0.466445 20 C -0.863166 21 C -0.387267 22 C 0.730770 23 C 0.977965 24 C -0.521141 25 C 0.821420 26 C -0.532024 27 C -0.434792 28 C 1.124480 29 C -0.300514 30 C -0.074849 31 C -0.814971 Electronic spatial extent (au): = 101919.4510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7070 Y= -10.5337 Z= 7.7039 Tot= 13.0694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.4571 YY= -340.2293 ZZ= -168.8294 XY= -8.0547 XZ= 42.5029 YZ= -32.2797 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0482 YY= -108.7241 ZZ= 62.6759 XY= -8.0547 XZ= 42.5029 YZ= -32.2797 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1170.3775 YYY= -6032.3799 ZZZ= -5070.4394 XYY= -559.7866 XXY= -1422.2922 XXZ= -1163.6782 XZZ= 100.7253 YZZ= -2246.8422 YYZ= -2077.8399 XYZ= 217.2099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8003.8147 YYYY= -86251.5794 ZZZZ= -110472.0025 XXXY= -8476.7063 XXXZ= -5470.4940 YYYX= -10851.9730 YYYZ= -39083.0742 ZZZX= -636.6479 ZZZY= -51355.3527 XXYY= -12686.4316 XXZZ= -12594.5834 YYZZ= -35640.7448 XXYZ= -9148.1216 YYXZ= -900.4086 ZZXY= 239.6407 N-N= 2.801384415094D+03 E-N=-9.714017014414D+03 KE= 1.747995483478D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C21H1 3F2N5O1S1\JACOL\30-Jun-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=chloroform)\\isavuconazole_2113413_APF_chlor oform_UV\\0,1\S,0,2.188306,5.347829,7.722857\F,0,-0.344095,7.42291,1.4 53281\F,0,2.950014,10.166724,4.809992\O,0,2.719522,5.927454,5.037974\H ,0,1.771461,5.742808,4.994542\N,0,5.17923,6.080575,1.628699\N,0,4.9192 59,8.144663,2.520672\N,0,4.750543,7.19248,3.46595\N,0,1.879733,7.71959 9,8.749509\N,0,-0.096606,9.160462,15.95038\C,0,5.173795,7.427113,1.441 488\C,0,4.904918,5.972064,2.915322\C,0,4.413374,7.545205,4.822136\C,0, 2.912827,7.320034,5.134174\C,0,2.012012,8.10409,4.118703\C,0,1.196085, 7.402883,3.224927\C,0,0.435484,8.112366,2.306437\C,0,0.408444,9.509772 ,2.296062\C,0,1.248411,10.183508,3.158237\C,0,2.047291,9.496761,4.0291 16\C,0,2.560826,7.839703,6.471362\C,0,2.201594,7.117191,7.595872\C,0,1 .753337,5.496161,9.349035\C,0,1.63589,6.839037,9.731222\C,0,1.266571,7 .314691,11.074062\C,0,1.078597,6.427625,12.143052\C,0,0.727846,6.89803 1,13.398753\C,0,0.560139,8.274455,13.603996\C,0,0.748093,9.170786,12.5 42195\C,0,1.098253,8.689874,11.291058\C,0,0.198002,8.763484,14.898065\ H,0,5.368846,7.893625,0.48529\H,0,4.809612,5.058635,3.484119\H,0,1.179 775,6.320363,3.182977\H,0,-0.313665,10.013223,1.654318\H,0,2.57327,8.9 16985,6.600304\H,0,1.594798,4.613722,9.953841\H,0,1.209394,5.359458,12 .007203\H,0,0.584682,6.206685,14.221911\H,0,0.618308,10.235441,12.7035 52\H,0,1.245108,9.375146,10.463879\H,0,4.669888,8.593163,4.962551\H,0, 4.995827,6.929216,5.51192\\Version=ES64L-G16RevA.03\HF=-1753.9337601\R MSD=2.373e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 15 hours 4 minutes 6.7 seconds. Elapsed time: 0 days 3 hours 46 minutes 17.0 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 04:38:01 2023.