Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_methanol_UV.com Output=isavuconazole_2113413_APF_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-37626.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= 37628. 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 5-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_APF_methanol_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=metha nol) ---------------------------------------------------------------------- 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=3,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 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_methanol_UV ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1907 5.35398 7.72223 F -0.34483 7.4289 1.43699 F 2.93565 10.1614 4.81175 O 2.70643 5.92854 5.03728 H 1.76006 5.73756 4.98132 N 5.19228 6.07285 1.64981 N 4.91917 8.13975 2.52992 N 4.74662 7.19155 3.47873 N 1.8715 7.72648 8.74723 N -0.08554 9.14617 15.95682 C 5.18418 7.41828 1.45568 C 4.9089 5.96956 2.93589 C 4.39967 7.54756 4.83219 C 2.89505 7.32095 5.12959 C 2.00344 8.1031 4.11 C 1.18863 7.40188 3.21519 C 0.43444 8.1169 2.29613 C 0.41837 9.51308 2.27976 C 1.25288 10.20501 3.1422 C 2.03575 9.49562 4.01388 C 2.54198 7.84327 6.46743 C 2.19195 7.12171 7.59205 C 1.76577 5.50207 9.34444 C 1.63847 6.84868 9.72907 C 1.2713 7.31883 11.07398 C 1.08677 6.4266 12.13924 C 0.73777 6.89217 13.3974 C 0.56872 8.26772 13.60686 C 0.75304 9.1694 12.54858 C 1.10142 8.69333 11.29538 C 0.20803 8.75205 14.90299 H 5.38535 7.88098 0.49872 H 4.81339 5.0589 3.50907 H 1.16354 6.31929 3.17779 H -0.29069 10.0115 1.61846 H 2.55176 8.9211 6.59323 H 1.61921 4.61901 9.9518 H 1.21771 5.35915 11.99997 H 0.59707 6.19701 14.21761 H 0.62211 10.23327 12.71358 H 1.24517 9.3827 10.47114 H 4.65475 8.59559 4.97307 H 4.97708 6.93257 5.52659 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190700 5.353975 7.722233 2 9 0 -0.344833 7.428898 1.436993 3 9 0 2.935651 10.161401 4.811754 4 8 0 2.706427 5.928537 5.037277 5 1 0 1.760059 5.737564 4.981315 6 7 0 5.192283 6.072852 1.649808 7 7 0 4.919169 8.139748 2.529919 8 7 0 4.746625 7.191548 3.478726 9 7 0 1.871501 7.726482 8.747228 10 7 0 -0.085536 9.146166 15.956822 11 6 0 5.184179 7.418276 1.455676 12 6 0 4.908902 5.969562 2.935893 13 6 0 4.399670 7.547557 4.832186 14 6 0 2.895050 7.320949 5.129586 15 6 0 2.003436 8.103096 4.109999 16 6 0 1.188626 7.401883 3.215187 17 6 0 0.434436 8.116902 2.296128 18 6 0 0.418369 9.513076 2.279755 19 6 0 1.252876 10.205013 3.142197 20 6 0 2.035752 9.495619 4.013877 21 6 0 2.541980 7.843265 6.467429 22 6 0 2.191945 7.121707 7.592049 23 6 0 1.765772 5.502068 9.344440 24 6 0 1.638473 6.848679 9.729068 25 6 0 1.271298 7.318830 11.073977 26 6 0 1.086767 6.426597 12.139242 27 6 0 0.737769 6.892174 13.397397 28 6 0 0.568724 8.267724 13.606864 29 6 0 0.753035 9.169397 12.548576 30 6 0 1.101424 8.693333 11.295379 31 6 0 0.208026 8.752045 14.902988 32 1 0 5.385352 7.880979 0.498715 33 1 0 4.813388 5.058903 3.509070 34 1 0 1.163538 6.319290 3.177792 35 1 0 -0.290692 10.011499 1.618457 36 1 0 2.551763 8.921102 6.593232 37 1 0 1.619209 4.619008 9.951800 38 1 0 1.217706 5.359148 11.999967 39 1 0 0.597073 6.197014 14.217613 40 1 0 0.622110 10.233266 12.713577 41 1 0 1.245173 9.382705 10.471144 42 1 0 4.654747 8.595591 4.973073 43 1 0 4.977076 6.932572 5.526589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.087910 0.000000 3 F 5.668967 5.442165 0.000000 4 O 2.793758 4.952102 4.245061 0.000000 5 H 2.800933 4.455715 4.580513 0.967065 0.000000 6 N 6.811801 5.704718 5.639727 4.204195 4.794947 7 N 6.493474 5.423054 3.637059 4.009055 4.664741 8 N 5.283633 5.490715 3.725133 2.861239 3.645740 9 N 2.604091 7.644621 4.748600 4.206358 4.260319 10 N 9.347214 14.623327 11.591843 11.721120 11.639869 11 C 7.245136 5.529054 4.883019 4.602873 5.194181 12 C 5.538648 5.654918 4.998409 3.044404 3.762019 13 C 4.247790 5.835386 2.995989 2.351672 3.204038 14 C 3.329702 4.913628 2.858467 1.408159 1.953790 15 C 4.543233 3.621308 2.366031 2.466323 2.532620 16 C 5.050895 2.348233 3.635390 2.791860 2.493131 17 C 6.337258 1.348600 4.094439 4.179089 3.824756 18 C 7.075298 2.374136 3.628781 5.068339 4.832499 19 C 6.737122 3.628665 2.370876 4.898202 4.857745 20 C 5.561396 4.071714 1.374661 3.771104 3.890362 21 C 2.809714 5.814695 2.875759 2.395529 2.693309 22 C 1.772520 6.664407 4.186034 2.866218 2.986354 23 C 1.683464 8.408035 6.604789 4.429262 4.369479 24 C 2.562515 8.545681 6.069331 4.898989 4.877552 25 C 3.992511 9.772178 7.075713 6.358794 6.313463 26 C 4.677516 10.843995 8.429663 7.301320 7.222465 27 C 6.056777 12.021288 9.446258 8.642674 8.556205 28 C 6.763847 12.232905 9.302812 9.136706 9.067584 29 C 6.318062 11.300528 8.099772 8.410620 8.369887 30 C 5.010510 10.043815 6.896159 7.027373 7.002698 31 C 8.187864 13.542134 10.547949 10.561556 10.485013 32 H 8.292814 5.824068 5.459273 5.620250 6.150665 33 H 4.971549 6.042981 5.590918 2.744260 3.457008 34 H 4.758029 2.556715 4.535640 2.447627 1.986690 35 H 8.068824 2.589534 4.541905 6.110780 5.812135 36 H 3.758910 6.099487 2.204399 3.376442 3.655131 37 H 2.416143 9.179046 7.672758 5.200908 5.096737 38 H 4.386998 10.876664 8.813817 7.142797 7.049739 39 H 6.740944 12.874353 10.471652 9.423376 9.320560 40 H 7.154123 11.660223 8.233860 9.044371 9.016326 41 H 4.968018 9.378772 5.957582 6.602534 6.609870 42 H 4.912991 6.233846 2.330896 3.303521 4.067875 43 H 3.882874 6.730071 3.886353 2.530486 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263017 0.000000 8 N 2.189756 1.352438 0.000000 9 N 8.008462 6.936426 6.025745 0.000000 10 N 15.556069 14.364598 13.523061 7.604192 0.000000 11 C 1.359382 1.320890 2.082208 8.014709 15.525422 12 C 1.320980 2.207856 1.346941 6.788534 14.303140 13 C 3.595903 2.433311 1.441865 4.663819 12.100833 14 C 4.352457 3.394961 2.484032 3.781460 11.377361 15 C 4.510341 3.316549 2.958802 4.654368 12.074726 16 C 4.499556 3.864064 3.573940 5.583472 12.923439 17 C 5.218523 4.490881 4.566157 6.620746 13.709278 18 C 5.917958 4.712304 5.055771 6.865254 13.691264 19 C 5.900924 4.252283 4.626068 6.159723 12.927765 20 C 5.221862 3.514913 3.597772 5.055832 12.134905 21 C 5.776499 4.609004 3.770615 2.379215 9.932269 22 C 6.738869 5.839462 4.842592 1.342712 8.902515 23 C 8.442401 7.958578 6.793116 2.305615 7.773698 24 C 8.860356 8.016082 6.988916 1.337479 6.858249 25 C 10.283071 9.326403 8.353558 2.437249 5.387238 26 C 11.269810 10.486242 9.433146 3.716351 4.831591 27 C 12.590466 11.710791 10.702364 4.858548 3.508414 28 C 13.006381 11.901322 11.008732 5.060260 2.592686 29 C 12.168757 10.899098 10.105584 4.217015 3.509969 30 C 10.799958 9.576791 8.754594 2.832118 4.831458 31 C 14.410679 13.253777 12.391440 6.458507 1.162788 32 H 2.152118 2.100018 3.124700 8.967106 16.446410 33 H 2.151397 3.234429 2.133906 6.573353 13.987555 34 H 4.315814 4.223573 3.699988 5.787920 13.147434 35 H 6.751069 5.610425 6.065252 7.792032 14.365918 36 H 6.286678 4.767141 4.184367 2.555303 9.730510 37 H 9.154430 8.852664 7.635403 3.342311 7.711135 38 H 11.110015 10.541080 9.403324 4.075786 5.629977 39 H 13.382118 12.611777 11.555586 5.821387 3.491175 40 H 12.672905 11.249641 10.561541 4.855602 3.493020 41 H 10.215223 8.837774 8.121283 2.471285 5.649726 42 H 4.206810 2.499343 2.052523 4.769282 11.975649 43 H 3.976791 3.231201 2.076998 4.543942 11.803381 11 12 13 14 15 11 C 0.000000 12 C 2.089400 0.000000 13 C 3.468860 2.518990 0.000000 14 C 4.329804 3.270189 1.550380 0.000000 15 C 4.198992 3.791072 2.563614 1.564061 0.000000 16 C 4.365844 3.996249 3.598154 2.565805 1.398679 17 C 4.873858 5.004120 4.741184 3.836228 2.398349 18 C 5.270696 5.757768 5.121418 4.365880 2.801834 19 C 5.105428 5.598940 4.452016 3.868369 2.432701 20 C 4.557668 4.674411 3.170597 2.590828 1.396211 21 C 5.681505 4.645948 2.492484 1.478951 2.432081 22 C 6.833483 5.512629 3.559809 2.568614 3.622614 23 C 8.808516 7.153132 5.610872 4.727430 5.849889 24 C 9.019173 7.590506 5.664988 4.791373 5.768942 25 C 10.384230 9.015603 6.985627 6.162172 7.046140 26 C 11.485242 9.975933 8.100922 7.294178 8.253464 27 C 12.753511 11.300116 9.338195 8.555373 9.451138 28 C 13.025949 11.746843 9.601550 8.841517 9.606037 29 C 12.072858 10.950518 8.687404 7.940176 8.597097 30 C 10.729139 9.581066 7.346026 6.566394 7.265789 31 C 14.400390 13.154916 10.974594 10.236578 10.960531 32 H 1.081822 3.133745 4.456648 5.287741 4.952582 33 H 3.149691 1.080257 2.848719 3.379785 4.186174 34 H 4.509879 3.769427 3.836432 2.794808 2.180918 35 H 6.060158 6.716299 6.196657 5.451242 3.887519 36 H 5.965114 5.257739 2.898736 2.195585 2.671375 37 H 9.629592 7.865687 6.520568 5.672918 6.812719 38 H 11.452292 9.805864 8.141935 7.339229 8.390365 39 H 13.616169 12.079769 10.216161 9.441195 10.381467 40 H 12.469041 11.496037 9.143266 8.435921 8.970353 41 H 10.032617 9.047235 6.716879 5.958622 6.532727 42 H 3.746792 3.333275 1.087791 2.178472 2.831413 43 H 4.105013 2.764732 1.092611 2.154827 3.495624 16 17 18 19 20 16 C 0.000000 17 C 1.387344 0.000000 18 C 2.434228 1.396362 0.000000 19 C 2.804816 2.397057 1.385274 0.000000 20 C 2.395675 2.723185 2.371373 1.369657 0.000000 21 C 3.550136 4.681492 4.983433 4.277477 3.001076 22 C 4.499119 5.667983 6.089720 5.494525 4.296879 23 C 6.442836 7.634692 8.234892 7.800549 6.666051 24 C 6.552789 7.635882 8.004994 7.402738 6.310906 25 C 7.859664 8.853694 9.103875 8.440588 7.427504 26 C 8.977768 10.008474 10.352903 9.759654 8.737335 27 C 10.204924 11.172741 11.426859 10.789317 9.824110 28 C 10.446095 11.312539 11.396355 10.664446 9.781886 29 C 9.509258 10.311253 10.280020 9.476408 8.636716 30 C 8.183211 9.042326 9.078547 8.293521 7.384910 31 C 11.806321 12.624880 12.647902 11.896177 11.066446 32 H 5.022077 5.272374 5.523293 5.428304 5.116957 33 H 4.326063 5.477025 6.377073 6.268516 5.258758 34 H 1.083529 2.130805 3.400297 3.886913 3.398362 35 H 3.398238 2.138819 1.090187 2.177575 3.378833 36 H 3.946816 4.857460 4.848493 3.904507 2.692473 37 H 7.301490 8.499898 9.179008 8.815234 7.695049 38 H 9.019200 10.118459 10.600782 10.096719 9.030904 39 H 11.083998 12.076184 12.391152 11.796566 10.819742 40 H 9.927592 10.631908 10.460632 9.592183 8.844619 41 H 7.521686 8.312066 8.234042 7.374938 6.506463 42 H 4.065599 5.020578 5.103199 4.185101 2.930741 43 H 4.462643 5.698605 6.163014 5.501260 4.184363 21 22 23 24 25 21 C 0.000000 22 C 1.381282 0.000000 23 C 3.789577 2.423990 0.000000 24 C 3.527579 2.224348 1.406238 0.000000 25 C 4.807281 3.606975 2.556644 1.471271 0.000000 26 C 6.024455 4.730915 3.021046 2.508281 1.401756 27 C 7.223864 5.989105 4.406319 3.777539 2.421770 28 C 7.419261 6.334525 5.220157 4.265601 2.794553 29 C 6.476056 5.552536 4.974075 3.757573 2.422321 30 C 5.109493 4.168201 3.798907 2.478810 1.402546 31 C 8.799539 7.748791 6.624680 5.695474 4.224450 32 H 6.611485 7.815992 9.849235 10.015197 11.361233 33 H 4.654445 5.272366 6.598174 7.209144 8.653409 34 H 3.878700 4.602951 6.249647 6.589767 7.959927 35 H 6.019784 7.085068 9.179043 8.916676 9.954755 36 H 1.085198 2.089241 4.458332 3.868139 4.927874 37 H 4.836133 3.487113 1.081740 2.240851 2.944378 38 H 6.207537 4.846184 2.715258 2.748223 2.168106 39 H 8.158318 6.877265 5.059310 4.653624 3.405216 40 H 6.957900 6.194855 5.919737 4.625550 3.406416 41 H 4.481218 3.781227 4.074289 2.669579 2.150272 42 H 2.694973 3.885455 6.084810 5.896533 7.092170 43 H 2.764821 3.472586 5.189875 5.367880 6.682477 26 27 28 29 30 26 C 0.000000 27 C 1.386187 0.000000 28 C 2.410816 1.401638 0.000000 29 C 2.793185 2.430324 1.402483 0.000000 30 C 2.418762 2.791935 2.409953 1.385105 0.000000 31 C 3.717282 2.450827 1.429898 2.452442 3.717049 32 H 12.493796 13.746045 13.970435 12.973725 11.643879 33 H 9.499377 10.851293 11.413989 10.728248 9.360255 34 H 8.962421 10.244501 10.626182 9.803225 8.457846 35 H 11.199814 12.228301 12.145009 11.012084 9.865007 36 H 6.255158 7.328287 7.317813 6.226010 4.926007 37 H 2.887174 4.220943 5.270307 5.310324 4.321276 38 H 1.084431 2.129159 3.385721 3.877485 3.409803 39 H 2.147588 1.084342 2.159087 3.412487 3.876265 40 H 3.877692 3.412313 2.159668 1.084520 2.147655 41 H 3.397973 3.875972 3.396102 2.145559 1.084094 42 H 8.293913 9.445294 9.557480 8.540542 7.253083 43 H 7.688803 8.939965 9.300916 8.494363 7.169372 31 32 33 34 35 31 C 0.000000 32 H 15.331228 0.000000 33 H 12.832382 4.165752 0.000000 34 H 12.012973 5.238324 3.875529 0.000000 35 H 13.353416 6.165259 7.358958 4.263651 0.000000 36 H 8.635608 6.801046 5.435401 4.512408 5.832401 37 H 6.602098 10.685743 7.204516 6.998984 10.107981 38 H 4.578071 12.490304 9.225747 8.874434 11.475861 39 H 2.673814 14.627765 11.564839 11.055021 13.193830 40 H 2.675631 13.320082 11.360625 10.321993 11.134814 41 H 4.595068 10.901633 8.938562 7.911015 9.006905 42 H 10.881223 4.589590 3.831009 4.537964 6.141304 43 H 10.675728 5.132805 2.758226 4.520623 7.245872 36 37 38 39 40 36 H 0.000000 37 H 5.536935 0.000000 38 H 6.610598 2.214498 0.000000 39 H 8.329025 4.661762 2.450542 0.000000 40 H 6.550111 6.335733 4.961955 4.307445 0.000000 41 H 4.118065 4.806499 4.304308 4.960312 2.477936 42 H 2.674587 7.058004 8.465521 10.376869 8.880290 43 H 3.312721 6.017503 7.649389 9.760091 9.028461 41 42 43 41 H 0.000000 42 H 6.517172 0.000000 43 H 6.661747 1.782108 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): 0.3148966 0.0583596 0.0551967 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 2801.5962315193 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.01D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.08D-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 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2857 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2838 2594. EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02357 SCF Done: E(RAPF) = -1753.94326699 A.U. after 22 cycles NFock= 22 Conv=0.19D-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 0.11914011D+03 **** Warning!!: The smallest alpha delta epsilon is 0.36192225D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2857 80. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2838 2594. 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 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** 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 -0.3009 1.2856 -2.3049 7.0561 0.1562 2 0.1296 -0.4251 1.0414 1.2821 0.0452 3 -0.2572 0.3523 -1.1003 1.4011 0.0684 4 0.5410 0.1123 -1.7206 3.2657 0.1976 5 0.0381 0.2002 -0.1019 0.0519 0.0034 6 -0.0444 0.2410 0.2580 0.1266 0.0085 7 0.1218 0.0483 -0.4808 0.2483 0.0177 8 -0.0269 -0.0369 0.2013 0.0426 0.0034 9 0.0390 -0.0704 0.0122 0.0066 0.0005 10 -0.3214 -0.0931 0.7556 0.6829 0.0568 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0101 -0.0430 0.0767 0.0078 0.1572 2 -0.0070 0.0226 -0.0548 0.0036 0.0449 3 0.0187 -0.0258 0.0805 0.0075 0.0683 4 -0.0491 -0.0103 0.1560 0.0268 0.1972 5 -0.0040 -0.0201 0.0102 0.0005 0.0035 6 0.0047 -0.0243 -0.0260 0.0013 0.0086 7 -0.0130 -0.0053 0.0514 0.0028 0.0177 8 0.0025 0.0044 -0.0241 0.0006 0.0034 9 -0.0044 0.0084 -0.0013 0.0001 0.0005 10 0.0408 0.0116 -0.0943 0.0107 0.0571 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.5264 -0.4151 -0.3345 2 -0.8808 0.1827 0.2080 3 1.5981 -0.2736 -0.3766 4 2.0394 -1.3640 0.5735 5 0.7477 -0.1372 0.0253 6 0.0719 0.1924 -0.1498 7 0.8586 -0.3770 0.1591 8 -0.5075 0.0054 0.5767 9 -0.0412 -0.0570 0.1074 10 -1.4703 0.8759 -0.7126 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0708 -1.3970 1.9139 0.0282 0.2616 0.7711 2 -0.0518 0.6841 -1.3482 -0.0128 -0.1692 -0.6085 3 0.1364 -0.7454 2.0936 0.2189 0.2785 0.9343 4 -0.4658 -0.1809 5.0743 -0.7543 -0.1776 2.1798 5 -0.1779 -0.5264 -0.5384 -0.0701 0.2182 -0.2751 6 0.0633 -0.5399 -0.7860 -0.0471 -0.0101 -0.7918 7 -0.0936 -0.1510 1.9551 -0.1965 -0.0949 0.6210 8 0.0821 0.1237 -0.5839 -0.0019 -0.1250 -0.3118 9 -0.0354 0.2463 -0.0871 -0.0119 0.0071 0.0265 10 0.5456 0.3094 -2.1236 0.5920 -0.0862 -1.1082 <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 59.3924 -50.1259 151.1792 53.4819 86.98 2 -18.4176 -11.1371 14.8160 -4.9129 91.15 3 7.5130 -2.3506 59.4491 21.5371 87.34 4 -62.3459 -0.3807 88.6086 8.6274 89.54 5 23.8068 -3.2713 -20.4120 0.0412 90.00 6 0.7232 -2.4490 -1.3581 -1.0280 92.75 7 -1.4405 -3.0370 -1.9596 -2.1457 91.10 8 -39.5951 -47.8158 -3.0642 -30.1584 143.27 9 -1.9734 -0.2837 -0.3700 -0.8757 111.22 10 63.8224 50.3895 -15.9344 32.7592 84.81 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) 1 324.8039 377.4171 -545.1755 52.3485 2 80.6990 54.9313 -153.2197 -5.8631 3 290.6680 68.1732 -293.0317 21.9365 4 -780.1805 108.2838 697.7918 8.6317 5 -20.1545 19.4145 1.8222 0.3607 6 2.2585 -32.7894 27.3323 -1.0662 7 -73.9804 12.8762 54.0953 -2.3363 8 -9.6713 0.1400 -82.0859 -30.5391 9 1.1363 -2.8370 -0.9258 -0.8755 10 -334.1972 57.6973 380.7721 34.7574 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0030 -0.0552 -0.1768 0.2351 0.1567 2 -0.0009 -0.0096 -0.0571 0.0676 0.0451 3 -0.0048 -0.0091 -0.0886 0.1025 0.0683 4 -0.0266 -0.0012 -0.2684 0.2961 0.1974 5 -0.0002 -0.0040 -0.0010 0.0052 0.0035 6 -0.0002 -0.0059 -0.0067 0.0128 0.0085 7 -0.0016 -0.0003 -0.0247 0.0266 0.0177 8 -0.0001 -0.0002 -0.0048 0.0051 0.0034 9 -0.0002 -0.0006 -0.0000 0.0008 0.0005 10 -0.0131 -0.0011 -0.0713 0.0855 0.0570 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.9034 eV 1372.40 nm f=0.1562 =0.000 107 ->109 0.12486 108 ->109 0.77245 108 <-109 -0.34423 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.91006730 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 1.4380 eV 862.18 nm f=0.0452 =0.000 107 ->109 0.69395 108 ->109 -0.14104 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9917 eV 622.50 nm f=0.0684 =0.000 105 ->109 -0.14623 106 ->109 0.68633 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4692 eV 502.12 nm f=0.1976 =0.000 104 ->109 0.10200 105 ->109 0.66872 106 ->109 0.13458 108 ->110 -0.13743 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7022 eV 458.83 nm f=0.0034 =0.000 104 ->109 0.59643 108 ->110 0.37401 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7312 eV 453.95 nm f=0.0085 =0.000 104 ->109 -0.36049 105 ->109 0.16019 108 ->110 0.58037 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9081 eV 426.33 nm f=0.0177 =0.000 103 ->109 0.70364 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2227 eV 384.72 nm f=0.0034 =0.000 99 ->109 -0.16058 100 ->109 0.66001 101 ->109 0.18170 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2608 eV 380.22 nm f=0.0005 =0.000 102 ->109 0.70355 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3960 eV 365.09 nm f=0.0568 =0.000 99 ->109 0.14682 100 ->109 -0.13901 101 ->109 0.65844 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03221 -24.74624 -24.73805 -19.21580 -14.45517 Alpha occ. eigenvalues -- -14.40099 -14.38884 -14.37003 -14.35773 -10.32156 Alpha occ. eigenvalues -- -10.31028 -10.29228 -10.29137 -10.28866 -10.28171 Alpha occ. eigenvalues -- -10.27985 -10.27351 -10.26855 -10.26564 -10.26035 Alpha occ. eigenvalues -- -10.25375 -10.25356 -10.24385 -10.23985 -10.23916 Alpha occ. eigenvalues -- -10.23644 -10.23187 -10.21838 -10.20812 -10.17962 Alpha occ. eigenvalues -- -8.06406 -6.00947 -6.00579 -6.00456 -1.25649 Alpha occ. eigenvalues -- -1.24330 -1.12048 -1.10234 -1.03545 -0.94871 Alpha occ. eigenvalues -- -0.94296 -0.91707 -0.89568 -0.87895 -0.86912 Alpha occ. eigenvalues -- -0.86646 -0.83531 -0.80183 -0.79994 -0.77134 Alpha occ. eigenvalues -- -0.76242 -0.74730 -0.69800 -0.68779 -0.66027 Alpha occ. eigenvalues -- -0.65712 -0.64170 -0.63474 -0.62919 -0.61860 Alpha occ. eigenvalues -- -0.60536 -0.59091 -0.57505 -0.57141 -0.55617 Alpha occ. eigenvalues -- -0.55061 -0.53983 -0.52783 -0.51900 -0.51655 Alpha occ. eigenvalues -- -0.50224 -0.49288 -0.48967 -0.48279 -0.47936 Alpha occ. eigenvalues -- -0.47784 -0.46567 -0.46290 -0.45768 -0.45537 Alpha occ. eigenvalues -- -0.44652 -0.44414 -0.43948 -0.43408 -0.43209 Alpha occ. eigenvalues -- -0.42793 -0.41081 -0.40682 -0.39843 -0.39496 Alpha occ. eigenvalues -- -0.39133 -0.38689 -0.37919 -0.36811 -0.36305 Alpha occ. eigenvalues -- -0.35824 -0.34558 -0.34407 -0.33585 -0.33300 Alpha occ. eigenvalues -- -0.31612 -0.30903 -0.29780 -0.28996 -0.27847 Alpha occ. eigenvalues -- -0.27105 -0.25089 -0.20503 Alpha virt. eigenvalues -- -0.16884 -0.09039 -0.04357 -0.03154 -0.01606 Alpha virt. eigenvalues -- -0.01413 -0.01038 -0.00676 0.00079 0.00419 Alpha virt. eigenvalues -- 0.00763 0.01091 0.01383 0.01615 0.01931 Alpha virt. eigenvalues -- 0.02119 0.02758 0.02976 0.03375 0.03600 Alpha virt. eigenvalues -- 0.03889 0.04230 0.04632 0.04882 0.05357 Alpha virt. eigenvalues -- 0.05488 0.05708 0.05986 0.06555 0.06614 Alpha virt. eigenvalues -- 0.07068 0.07239 0.07373 0.07838 0.08185 Alpha virt. eigenvalues -- 0.08331 0.08511 0.08943 0.09122 0.09325 Alpha virt. eigenvalues -- 0.09579 0.09948 0.10549 0.10608 0.10730 Alpha virt. eigenvalues -- 0.11060 0.11275 0.11413 0.11472 0.11956 Alpha virt. eigenvalues -- 0.12148 0.12322 0.12686 0.12944 0.12976 Alpha virt. eigenvalues -- 0.13228 0.13248 0.13419 0.13660 0.13708 Alpha virt. eigenvalues -- 0.13910 0.14127 0.14303 0.14532 0.14794 Alpha virt. eigenvalues -- 0.14817 0.15071 0.15343 0.15612 0.15655 Alpha virt. eigenvalues -- 0.16018 0.16185 0.16341 0.16727 0.16857 Alpha virt. eigenvalues -- 0.17120 0.17302 0.17668 0.18043 0.18159 Alpha virt. eigenvalues -- 0.18548 0.18913 0.18988 0.19250 0.19346 Alpha virt. eigenvalues -- 0.19430 0.19781 0.20058 0.20289 0.20471 Alpha virt. eigenvalues -- 0.20907 0.21100 0.21166 0.21521 0.21577 Alpha virt. eigenvalues -- 0.21777 0.22309 0.22520 0.22772 0.23013 Alpha virt. eigenvalues -- 0.23280 0.23483 0.23572 0.23947 0.24098 Alpha virt. eigenvalues -- 0.24417 0.24566 0.24654 0.24836 0.25224 Alpha virt. eigenvalues -- 0.25459 0.25610 0.25733 0.26122 0.26229 Alpha virt. eigenvalues -- 0.26400 0.26550 0.26874 0.26970 0.27258 Alpha virt. eigenvalues -- 0.27411 0.27703 0.28010 0.28421 0.28658 Alpha virt. eigenvalues -- 0.28733 0.28776 0.29169 0.29348 0.29610 Alpha virt. eigenvalues -- 0.29818 0.30167 0.30509 0.30726 0.31026 Alpha virt. eigenvalues -- 0.31064 0.31447 0.31625 0.31971 0.32253 Alpha virt. eigenvalues -- 0.32592 0.32935 0.33226 0.33293 0.34002 Alpha virt. eigenvalues -- 0.34286 0.34467 0.34804 0.35034 0.35324 Alpha virt. eigenvalues -- 0.35725 0.36040 0.36289 0.36443 0.36694 Alpha virt. eigenvalues -- 0.37087 0.37438 0.37718 0.37846 0.38295 Alpha virt. eigenvalues -- 0.38675 0.38871 0.39307 0.39552 0.40060 Alpha virt. eigenvalues -- 0.40567 0.41021 0.41236 0.41556 0.41626 Alpha virt. eigenvalues -- 0.41904 0.42649 0.42960 0.43217 0.43511 Alpha virt. eigenvalues -- 0.43746 0.44438 0.44547 0.44695 0.45072 Alpha virt. eigenvalues -- 0.45318 0.45712 0.46019 0.46408 0.47051 Alpha virt. eigenvalues -- 0.47106 0.47688 0.47710 0.48290 0.48719 Alpha virt. eigenvalues -- 0.48957 0.49167 0.49471 0.49891 0.50885 Alpha virt. eigenvalues -- 0.51035 0.51225 0.51533 0.51967 0.52435 Alpha virt. eigenvalues -- 0.52568 0.53052 0.53459 0.53836 0.54049 Alpha virt. eigenvalues -- 0.54474 0.55076 0.55231 0.55571 0.56359 Alpha virt. eigenvalues -- 0.56914 0.57035 0.57686 0.57874 0.58158 Alpha virt. eigenvalues -- 0.58308 0.58575 0.58852 0.58950 0.59577 Alpha virt. eigenvalues -- 0.59775 0.60207 0.60589 0.60984 0.61212 Alpha virt. eigenvalues -- 0.61948 0.62219 0.62275 0.62585 0.62864 Alpha virt. eigenvalues -- 0.63539 0.64142 0.64471 0.64686 0.65118 Alpha virt. eigenvalues -- 0.65320 0.65865 0.65984 0.66537 0.66955 Alpha virt. eigenvalues -- 0.67266 0.67446 0.68107 0.68304 0.68634 Alpha virt. eigenvalues -- 0.69010 0.69451 0.69552 0.70003 0.70228 Alpha virt. eigenvalues -- 0.70602 0.70974 0.71223 0.71424 0.71584 Alpha virt. eigenvalues -- 0.72590 0.72737 0.73473 0.73577 0.73645 Alpha virt. eigenvalues -- 0.74123 0.74265 0.74685 0.75086 0.75478 Alpha virt. eigenvalues -- 0.75701 0.75828 0.75886 0.76571 0.76928 Alpha virt. eigenvalues -- 0.77002 0.77286 0.77607 0.78087 0.78405 Alpha virt. eigenvalues -- 0.78754 0.78997 0.79562 0.79846 0.80034 Alpha virt. eigenvalues -- 0.80423 0.80661 0.81040 0.81427 0.81855 Alpha virt. eigenvalues -- 0.82085 0.82878 0.83227 0.83534 0.83827 Alpha virt. eigenvalues -- 0.84159 0.84509 0.85148 0.85350 0.85786 Alpha virt. eigenvalues -- 0.86053 0.86822 0.87120 0.87316 0.87815 Alpha virt. eigenvalues -- 0.88151 0.88474 0.88893 0.89036 0.89417 Alpha virt. eigenvalues -- 0.89570 0.89982 0.90121 0.90492 0.90815 Alpha virt. eigenvalues -- 0.91204 0.91243 0.91455 0.92054 0.92250 Alpha virt. eigenvalues -- 0.93031 0.93303 0.93879 0.94238 0.94563 Alpha virt. eigenvalues -- 0.94739 0.95097 0.95491 0.95680 0.96271 Alpha virt. eigenvalues -- 0.96418 0.96659 0.96805 0.97703 0.98276 Alpha virt. eigenvalues -- 0.98642 0.99341 0.99873 1.00392 1.00552 Alpha virt. eigenvalues -- 1.00815 1.01051 1.01773 1.02221 1.02702 Alpha virt. eigenvalues -- 1.03255 1.03592 1.04796 1.05108 1.05248 Alpha virt. eigenvalues -- 1.05724 1.05983 1.06559 1.06780 1.07079 Alpha virt. eigenvalues -- 1.08555 1.08871 1.09434 1.09787 1.10134 Alpha virt. eigenvalues -- 1.10348 1.10886 1.11467 1.11977 1.12431 Alpha virt. eigenvalues -- 1.12921 1.13164 1.13294 1.14672 1.15315 Alpha virt. eigenvalues -- 1.15543 1.16619 1.17276 1.18014 1.18622 Alpha virt. eigenvalues -- 1.18969 1.19638 1.19801 1.21001 1.21307 Alpha virt. eigenvalues -- 1.21849 1.21944 1.22994 1.23738 1.23852 Alpha virt. eigenvalues -- 1.24537 1.24960 1.25624 1.25811 1.26962 Alpha virt. eigenvalues -- 1.27702 1.27873 1.28202 1.29541 1.29809 Alpha virt. eigenvalues -- 1.30065 1.30654 1.31822 1.32013 1.32266 Alpha virt. eigenvalues -- 1.32294 1.32896 1.33376 1.34928 1.35585 Alpha virt. eigenvalues -- 1.36272 1.36394 1.36905 1.38958 1.39708 Alpha virt. eigenvalues -- 1.40325 1.40666 1.41249 1.41671 1.42448 Alpha virt. eigenvalues -- 1.42602 1.43293 1.43503 1.43933 1.45061 Alpha virt. eigenvalues -- 1.45364 1.45485 1.46010 1.46490 1.47587 Alpha virt. eigenvalues -- 1.48078 1.49092 1.49889 1.50167 1.50801 Alpha virt. eigenvalues -- 1.51449 1.51960 1.52522 1.53079 1.53836 Alpha virt. eigenvalues -- 1.54706 1.55265 1.55392 1.55818 1.56770 Alpha virt. eigenvalues -- 1.57198 1.57601 1.59231 1.59707 1.61407 Alpha virt. eigenvalues -- 1.62337 1.62480 1.63307 1.63990 1.64212 Alpha virt. eigenvalues -- 1.66845 1.67600 1.68008 1.69205 1.69387 Alpha virt. eigenvalues -- 1.70192 1.70839 1.71258 1.72954 1.73068 Alpha virt. eigenvalues -- 1.74146 1.74471 1.75061 1.76645 1.76803 Alpha virt. eigenvalues -- 1.77897 1.79118 1.79747 1.80550 1.80706 Alpha virt. eigenvalues -- 1.81386 1.82445 1.84065 1.84634 1.85787 Alpha virt. eigenvalues -- 1.86891 1.87051 1.87531 1.88396 1.89076 Alpha virt. eigenvalues -- 1.90703 1.91744 1.95611 1.96067 1.96756 Alpha virt. eigenvalues -- 1.97135 1.97618 1.98082 1.99451 1.99944 Alpha virt. eigenvalues -- 2.01085 2.02369 2.03377 2.04055 2.04517 Alpha virt. eigenvalues -- 2.04673 2.05971 2.06109 2.07300 2.07776 Alpha virt. eigenvalues -- 2.08780 2.09973 2.10514 2.11929 2.13117 Alpha virt. eigenvalues -- 2.13366 2.14505 2.15221 2.15754 2.17139 Alpha virt. eigenvalues -- 2.19192 2.20755 2.23252 2.23868 2.24772 Alpha virt. eigenvalues -- 2.25737 2.26954 2.29131 2.29915 2.30136 Alpha virt. eigenvalues -- 2.30540 2.32331 2.33204 2.36349 2.36460 Alpha virt. eigenvalues -- 2.38272 2.40146 2.41838 2.43936 2.44280 Alpha virt. eigenvalues -- 2.45064 2.46343 2.46933 2.47467 2.50266 Alpha virt. eigenvalues -- 2.50897 2.52982 2.53377 2.54831 2.55751 Alpha virt. eigenvalues -- 2.56274 2.58553 2.60049 2.61188 2.62884 Alpha virt. eigenvalues -- 2.65022 2.65595 2.65990 2.68282 2.70444 Alpha virt. eigenvalues -- 2.72488 2.73162 2.74013 2.74887 2.78236 Alpha virt. eigenvalues -- 2.79840 2.80064 2.81583 2.82454 2.83439 Alpha virt. eigenvalues -- 2.84204 2.85704 2.87195 2.88088 2.89388 Alpha virt. eigenvalues -- 2.90450 2.90570 2.90852 2.91486 2.92035 Alpha virt. eigenvalues -- 2.92981 2.94460 2.94884 2.95423 2.95840 Alpha virt. eigenvalues -- 2.97711 2.98000 2.98574 2.99759 3.00651 Alpha virt. eigenvalues -- 3.02304 3.03528 3.04873 3.05499 3.06610 Alpha virt. eigenvalues -- 3.07798 3.08599 3.09499 3.13132 3.13400 Alpha virt. eigenvalues -- 3.14376 3.14851 3.15288 3.15508 3.16194 Alpha virt. eigenvalues -- 3.16844 3.17486 3.18148 3.21222 3.21985 Alpha virt. eigenvalues -- 3.22658 3.23736 3.23946 3.24997 3.25861 Alpha virt. eigenvalues -- 3.26510 3.27850 3.28333 3.28790 3.29464 Alpha virt. eigenvalues -- 3.30145 3.32055 3.32902 3.33173 3.33240 Alpha virt. eigenvalues -- 3.34147 3.35951 3.36063 3.37047 3.38280 Alpha virt. eigenvalues -- 3.39559 3.39839 3.40592 3.41151 3.41406 Alpha virt. eigenvalues -- 3.41830 3.42419 3.42700 3.43271 3.43437 Alpha virt. eigenvalues -- 3.43801 3.44605 3.45050 3.46106 3.46906 Alpha virt. eigenvalues -- 3.47314 3.47811 3.48190 3.48732 3.48842 Alpha virt. eigenvalues -- 3.49529 3.50459 3.51219 3.52599 3.52995 Alpha virt. eigenvalues -- 3.53779 3.54361 3.54617 3.55321 3.56008 Alpha virt. eigenvalues -- 3.56939 3.57303 3.57814 3.59052 3.59714 Alpha virt. eigenvalues -- 3.60021 3.60582 3.60670 3.61467 3.62132 Alpha virt. eigenvalues -- 3.62309 3.63161 3.64007 3.64492 3.65027 Alpha virt. eigenvalues -- 3.65363 3.65630 3.66198 3.66669 3.67106 Alpha virt. eigenvalues -- 3.67727 3.68714 3.69811 3.70862 3.71453 Alpha virt. eigenvalues -- 3.71949 3.72488 3.72955 3.73952 3.75368 Alpha virt. eigenvalues -- 3.76327 3.76805 3.77632 3.77930 3.78781 Alpha virt. eigenvalues -- 3.79718 3.81968 3.82861 3.83892 3.84265 Alpha virt. eigenvalues -- 3.84463 3.85579 3.86783 3.87789 3.88896 Alpha virt. eigenvalues -- 3.89049 3.89727 3.91621 3.92203 3.93126 Alpha virt. eigenvalues -- 3.93791 3.94693 3.96319 3.97868 3.99128 Alpha virt. eigenvalues -- 4.00141 4.00501 4.01129 4.01926 4.02089 Alpha virt. eigenvalues -- 4.02883 4.03822 4.04619 4.07187 4.07504 Alpha virt. eigenvalues -- 4.07607 4.08107 4.08775 4.10202 4.12737 Alpha virt. eigenvalues -- 4.12926 4.14059 4.14361 4.15229 4.16354 Alpha virt. eigenvalues -- 4.18351 4.20861 4.21473 4.24792 4.26524 Alpha virt. eigenvalues -- 4.29629 4.32315 4.41229 4.41583 4.46246 Alpha virt. eigenvalues -- 4.50303 4.53361 4.54049 4.56209 4.64063 Alpha virt. eigenvalues -- 4.64225 4.65929 4.68022 4.74774 4.78693 Alpha virt. eigenvalues -- 4.79704 4.80261 4.81822 4.83635 4.86657 Alpha virt. eigenvalues -- 4.87530 4.96096 4.98732 4.99563 5.01390 Alpha virt. eigenvalues -- 5.02438 5.03403 5.06317 5.08268 5.11173 Alpha virt. eigenvalues -- 5.12139 5.13130 5.14470 5.16948 5.17644 Alpha virt. eigenvalues -- 5.19191 5.23466 5.26688 5.28569 5.29712 Alpha virt. eigenvalues -- 5.32829 5.34275 5.38101 5.41413 5.47992 Alpha virt. eigenvalues -- 5.54405 5.56023 5.60635 5.61781 5.66533 Alpha virt. eigenvalues -- 5.75700 5.80684 5.91228 5.95747 6.39642 Alpha virt. eigenvalues -- 6.49496 6.53489 6.63344 6.79885 6.84137 Alpha virt. eigenvalues -- 6.96410 7.03303 7.14757 7.21698 7.43361 Alpha virt. eigenvalues -- 8.20291 8.26122 8.27332 8.28825 8.31597 Alpha virt. eigenvalues -- 8.34070 8.35025 8.35765 8.36416 8.39448 Alpha virt. eigenvalues -- 8.41090 8.43213 8.43948 8.45586 8.49923 Alpha virt. eigenvalues -- 8.51726 8.52619 8.54273 8.54694 8.57053 Alpha virt. eigenvalues -- 8.57375 8.57602 8.60039 8.66154 8.68009 Alpha virt. eigenvalues -- 8.69242 8.70959 8.72809 8.76296 8.76672 Alpha virt. eigenvalues -- 8.77391 8.77753 8.78644 8.79063 8.81703 Alpha virt. eigenvalues -- 8.85958 8.87122 8.90061 8.94343 8.99333 Alpha virt. eigenvalues -- 9.10561 9.17278 9.21466 9.23649 9.27884 Alpha virt. eigenvalues -- 9.30335 9.52331 9.59582 9.77095 9.79668 Alpha virt. eigenvalues -- 17.33931 17.76143 17.86397 23.76493 23.76835 Alpha virt. eigenvalues -- 23.89217 23.97782 24.00320 24.03582 24.09743 Alpha virt. eigenvalues -- 24.10639 24.11650 24.12098 24.12507 24.15391 Alpha virt. eigenvalues -- 24.16354 24.17901 24.23084 24.23949 24.25990 Alpha virt. eigenvalues -- 24.26696 24.27559 24.31354 24.32212 35.68482 Alpha virt. eigenvalues -- 35.69145 35.79646 35.80742 35.94721 50.18402 Alpha virt. eigenvalues -- 66.97079 67.01318 189.54554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.055246 -0.000048 -0.003081 -0.035639 -0.041027 0.001221 2 F -0.000048 9.356596 0.000218 0.000977 0.000651 0.000292 3 F -0.003081 0.000218 9.240346 -0.005919 0.000602 0.000084 4 O -0.035639 0.000977 -0.005919 8.385067 0.036443 -0.001936 5 H -0.041027 0.000651 0.000602 0.036443 0.663695 -0.000903 6 N 0.001221 0.000292 0.000084 -0.001936 -0.000903 7.027829 7 N 0.002888 -0.000546 -0.010811 0.008001 0.003486 -0.023211 8 N 0.015016 0.000528 -0.006799 0.020265 -0.042694 0.068261 9 N -0.064716 -0.000011 -0.002166 0.008952 0.007825 -0.000026 10 N 0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C -0.001258 -0.002009 0.000734 0.001973 -0.002711 0.234219 12 C -0.008888 -0.001431 -0.001063 -0.004561 0.030841 0.176127 13 C -0.144795 -0.000822 0.066996 -0.135581 0.026405 -0.033544 14 C -0.802171 0.025839 -0.234837 0.456962 -0.218112 0.040748 15 C -0.125333 0.011270 -0.373926 -0.158271 0.207670 -0.034952 16 C -0.074717 -0.197547 0.008739 -0.024434 0.030228 0.000849 17 C -0.035897 0.501817 -0.049780 0.151781 -0.119209 -0.011365 18 C -0.017260 -0.312376 0.103643 0.013474 0.040259 -0.001023 19 C 0.055644 0.043771 -0.288936 0.024441 -0.030628 0.001882 20 C 0.155450 -0.080790 0.697634 -0.002157 0.027551 0.026143 21 C -0.091250 0.005422 0.047268 -0.007233 -0.080631 0.030231 22 C -0.248866 -0.000074 0.093837 -0.291138 0.053812 0.016416 23 C -3.302761 -0.000048 0.000753 0.091066 0.038364 -0.000248 24 C 2.261060 -0.000064 0.000857 -0.106995 0.083460 0.000771 25 C 0.398259 -0.000003 -0.000725 -0.006716 0.002950 0.000012 26 C -0.381746 -0.000001 0.000055 -0.001878 0.004965 -0.000001 27 C -0.134090 0.000000 0.000001 0.000006 -0.000028 -0.000000 28 C -0.025435 -0.000000 -0.000005 -0.000077 0.000143 0.000000 29 C 0.009045 0.000000 0.000011 0.000390 -0.000109 -0.000000 30 C 0.383087 0.000001 0.000362 -0.000947 -0.002626 0.000007 31 C -0.011317 -0.000000 -0.000000 -0.000000 0.000013 0.000000 32 H 0.000088 0.000054 0.000285 -0.000326 -0.000511 -0.021320 33 H -0.001321 0.000003 0.000087 -0.001739 -0.004563 -0.002982 34 H 0.032502 -0.025832 -0.003231 0.003494 -0.028850 -0.000375 35 H -0.000076 -0.011676 -0.002403 -0.000442 0.000251 0.000025 36 H 0.063125 -0.000402 0.030622 0.017182 0.001800 -0.000770 37 H -0.248780 0.000000 -0.000014 0.003920 0.001653 -0.000003 38 H 0.014986 -0.000000 0.000005 -0.000347 -0.000051 0.000000 39 H -0.000174 0.000000 -0.000000 0.000005 0.000003 -0.000000 40 H -0.000548 0.000000 0.000002 0.000005 0.000001 -0.000000 41 H 0.008401 0.000001 -0.000003 -0.000319 -0.000327 0.000004 42 H 0.009204 0.000099 -0.020773 0.009246 -0.003184 0.004314 43 H -0.025541 -0.000110 0.003847 0.003145 -0.005817 -0.001854 7 8 9 10 11 12 1 S 0.002888 0.015016 -0.064716 0.000027 -0.001258 -0.008888 2 F -0.000546 0.000528 -0.000011 0.000000 -0.002009 -0.001431 3 F -0.010811 -0.006799 -0.002166 0.000000 0.000734 -0.001063 4 O 0.008001 0.020265 0.008952 0.000000 0.001973 -0.004561 5 H 0.003486 -0.042694 0.007825 -0.000000 -0.002711 0.030841 6 N -0.023211 0.068261 -0.000026 -0.000000 0.234219 0.176127 7 N 7.190898 -0.000137 0.000297 -0.000000 0.264272 -0.135634 8 N -0.000137 6.610793 -0.001363 -0.000000 -0.097151 0.327104 9 N 0.000297 -0.001363 7.322193 0.000022 -0.000081 0.001523 10 N -0.000000 -0.000000 0.000022 7.035393 -0.000000 0.000000 11 C 0.264272 -0.097151 -0.000081 -0.000000 5.104627 -0.203289 12 C -0.135634 0.327104 0.001523 0.000000 -0.203289 5.479869 13 C -0.120559 -0.183367 -0.014621 -0.000000 -0.051909 -0.178934 14 C -0.021895 -0.175201 0.066547 0.000001 0.120309 -0.218715 15 C -0.013209 0.017233 0.099600 0.000000 -0.049465 0.371058 16 C 0.074031 0.037856 0.013548 -0.000000 -0.000019 0.079152 17 C -0.078634 0.066459 -0.000560 0.000000 0.002645 -0.075876 18 C 0.000576 -0.015745 0.001489 -0.000000 0.009228 0.026635 19 C 0.003791 0.061973 -0.011567 0.000000 -0.006336 -0.043774 20 C 0.212622 0.006936 -0.019342 -0.000000 -0.011559 0.076305 21 C 0.051716 0.123873 0.106276 0.000013 0.004002 -0.246037 22 C -0.006667 -0.091463 -0.409555 -0.000014 0.010069 -0.163031 23 C 0.001092 -0.000157 -0.083422 0.000189 -0.000321 0.003555 24 C -0.002879 -0.011911 0.193050 -0.002289 0.000533 -0.018368 25 C -0.000117 -0.000826 -0.141304 0.033906 -0.000009 -0.000597 26 C -0.000053 -0.000188 -0.103881 0.013798 0.000012 -0.000317 27 C -0.000001 -0.000009 -0.024573 -0.068848 0.000001 0.000003 28 C -0.000000 0.000003 0.025110 0.652804 -0.000000 -0.000006 29 C 0.000014 0.000013 0.038968 -0.000808 0.000001 0.000041 30 C 0.000110 0.000407 0.230724 -0.019792 -0.000013 0.000026 31 C 0.000000 -0.000000 -0.004608 -0.322159 0.000000 0.000000 32 H -0.063161 0.031602 -0.000010 0.000000 0.399750 -0.025276 33 H -0.007688 -0.043893 0.000123 -0.000000 -0.024040 0.398827 34 H -0.000488 0.022760 -0.001097 -0.000000 0.001030 -0.006646 35 H -0.000709 -0.000423 0.000023 -0.000000 0.000234 0.000232 36 H -0.008987 -0.008630 -0.063261 0.000001 -0.000154 0.004210 37 H 0.000052 0.000093 0.012297 0.000009 -0.000012 -0.000057 38 H -0.000004 -0.000013 0.004017 -0.000055 0.000001 -0.000022 39 H 0.000000 0.000000 -0.000281 -0.004927 -0.000000 0.000000 40 H -0.000000 -0.000001 0.001201 -0.004408 0.000000 0.000001 41 H 0.000054 0.000108 -0.029495 -0.000331 0.000001 -0.000087 42 H 0.022226 0.010727 0.000890 -0.000000 0.003354 -0.024715 43 H 0.012374 -0.060154 -0.002508 0.000000 -0.010665 0.001940 13 14 15 16 17 18 1 S -0.144795 -0.802171 -0.125333 -0.074717 -0.035897 -0.017260 2 F -0.000822 0.025839 0.011270 -0.197547 0.501817 -0.312376 3 F 0.066996 -0.234837 -0.373926 0.008739 -0.049780 0.103643 4 O -0.135581 0.456962 -0.158271 -0.024434 0.151781 0.013474 5 H 0.026405 -0.218112 0.207670 0.030228 -0.119209 0.040259 6 N -0.033544 0.040748 -0.034952 0.000849 -0.011365 -0.001023 7 N -0.120559 -0.021895 -0.013209 0.074031 -0.078634 0.000576 8 N -0.183367 -0.175201 0.017233 0.037856 0.066459 -0.015745 9 N -0.014621 0.066547 0.099600 0.013548 -0.000560 0.001489 10 N -0.000000 0.000001 0.000000 -0.000000 0.000000 -0.000000 11 C -0.051909 0.120309 -0.049465 -0.000019 0.002645 0.009228 12 C -0.178934 -0.218715 0.371058 0.079152 -0.075876 0.026635 13 C 9.587316 -0.447230 0.205603 -0.417215 0.426575 -0.044937 14 C -0.447230 16.027031 2.211070 -0.941617 1.078045 -0.330978 15 C 0.205603 2.211070 13.422827 -0.600608 -0.638752 -1.040878 16 C -0.417215 -0.941617 -0.600608 9.446656 -2.514562 0.053567 17 C 0.426575 1.078045 -0.638752 -2.514562 11.405113 -1.585321 18 C -0.044937 -0.330978 -1.040878 0.053567 -1.585321 7.822965 19 C -0.521014 -0.762072 -0.850799 -0.412289 1.490006 -1.416806 20 C -1.127590 -3.389923 -2.858025 1.544287 -3.229674 1.879057 21 C -1.001401 -1.385054 -2.402674 -0.361634 -0.053025 -0.049728 22 C -0.558179 -2.969132 -2.502296 0.065387 -0.201180 0.095604 23 C 0.055646 0.528210 0.036042 0.069405 0.004986 0.003667 24 C 0.123680 -2.982770 0.095205 -0.107043 -0.064665 0.011498 25 C 0.024331 -0.250690 0.029764 -0.011842 -0.003697 -0.000267 26 C 0.022467 -0.168490 0.013003 -0.005018 -0.001531 0.000155 27 C 0.001955 0.028992 0.001438 0.000143 0.000136 -0.000064 28 C 0.000078 -0.021542 -0.001217 -0.000183 -0.000140 0.000066 29 C -0.005016 0.042483 -0.000336 0.002662 0.000783 -0.000231 30 C -0.032491 -0.136899 -0.039157 -0.000462 -0.001272 0.000757 31 C 0.000056 -0.000198 -0.000112 0.000040 0.000003 0.000001 32 H 0.037689 -0.012471 0.006873 -0.008765 0.007541 -0.003107 33 H 0.085824 -0.007554 -0.031243 0.003995 0.015244 -0.000009 34 H -0.092228 -0.106561 -0.127054 0.438211 -0.055372 -0.054570 35 H -0.000321 0.008762 -0.009790 -0.000631 -0.142001 0.441144 36 H 0.209520 -0.250994 -0.077056 -0.009524 0.023976 0.014998 37 H -0.002923 0.037844 0.001242 0.003102 0.000570 0.000111 38 H 0.001108 -0.015078 -0.000605 -0.000461 -0.000110 0.000004 39 H -0.000028 0.000682 0.000020 0.000012 0.000003 -0.000001 40 H 0.000092 0.001598 0.000319 0.000020 0.000025 -0.000014 41 H -0.004535 -0.025440 -0.008452 0.000217 -0.000723 0.000112 42 H 0.054051 -0.122100 -0.232128 0.018693 -0.004155 0.011621 43 H 0.534617 -0.002905 0.021208 -0.014912 0.004773 -0.004566 19 20 21 22 23 24 1 S 0.055644 0.155450 -0.091250 -0.248866 -3.302761 2.261060 2 F 0.043771 -0.080790 0.005422 -0.000074 -0.000048 -0.000064 3 F -0.288936 0.697634 0.047268 0.093837 0.000753 0.000857 4 O 0.024441 -0.002157 -0.007233 -0.291138 0.091066 -0.106995 5 H -0.030628 0.027551 -0.080631 0.053812 0.038364 0.083460 6 N 0.001882 0.026143 0.030231 0.016416 -0.000248 0.000771 7 N 0.003791 0.212622 0.051716 -0.006667 0.001092 -0.002879 8 N 0.061973 0.006936 0.123873 -0.091463 -0.000157 -0.011911 9 N -0.011567 -0.019342 0.106276 -0.409555 -0.083422 0.193050 10 N 0.000000 -0.000000 0.000013 -0.000014 0.000189 -0.002289 11 C -0.006336 -0.011559 0.004002 0.010069 -0.000321 0.000533 12 C -0.043774 0.076305 -0.246037 -0.163031 0.003555 -0.018368 13 C -0.521014 -1.127590 -1.001401 -0.558179 0.055646 0.123680 14 C -0.762072 -3.389923 -1.385054 -2.969132 0.528210 -2.982770 15 C -0.850799 -2.858025 -2.402674 -2.502296 0.036042 0.095205 16 C -0.412289 1.544287 -0.361634 0.065387 0.069405 -0.107043 17 C 1.490006 -3.229674 -0.053025 -0.201180 0.004986 -0.064665 18 C -1.416806 1.879057 -0.049728 0.095604 0.003667 0.011498 19 C 14.398727 -5.607430 0.406634 0.326671 -0.018047 -0.064395 20 C -5.607430 16.526478 0.310960 1.190770 -0.023443 0.081424 21 C 0.406634 0.310960 9.474520 0.146847 0.426855 0.696375 22 C 0.326671 1.190770 0.146847 18.622263 1.124319 -6.112710 23 C -0.018047 -0.023443 0.426855 1.124319 12.914667 -4.602080 24 C -0.064395 0.081424 0.696375 -6.112710 -4.602080 15.818285 25 C -0.008530 -0.012022 0.015853 -0.937286 -1.033322 1.666642 26 C -0.003597 -0.008345 0.193094 -2.470991 -0.360830 0.260302 27 C -0.000153 -0.002769 0.022905 0.321678 -0.115547 0.164932 28 C 0.000084 0.001961 -0.022573 -0.281014 -0.247656 -0.589057 29 C 0.002139 -0.002969 0.052273 0.335646 0.663288 0.250870 30 C 0.009726 0.036714 -0.336714 -0.030780 -1.665012 -0.354604 31 C -0.000019 -0.000014 0.000541 0.002364 0.015216 0.093044 32 H -0.001904 -0.011270 0.000718 0.000588 0.000041 0.000132 33 H -0.005785 -0.013671 -0.001885 0.004532 0.000491 -0.001337 34 H 0.067474 0.068750 0.070612 0.042641 -0.013270 0.002889 35 H -0.084501 0.066090 -0.001658 -0.000726 -0.000025 -0.000268 36 H 0.035446 0.106671 0.095955 -0.065927 -0.059367 -0.028519 37 H -0.000016 -0.000086 0.013146 0.143403 0.695773 -0.344835 38 H -0.000067 0.000135 -0.000684 -0.143283 -0.153239 0.034366 39 H 0.000003 -0.000016 0.000356 0.012849 0.021666 0.018119 40 H -0.000053 -0.000328 0.002498 0.007859 0.005810 0.005538 41 H 0.001799 0.006369 -0.022019 0.017928 -0.017274 0.017223 42 H -0.013166 0.112092 0.223342 0.167971 -0.004939 0.031405 43 H -0.000611 -0.039728 -0.022956 -0.059961 0.031003 -0.022465 25 26 27 28 29 30 1 S 0.398259 -0.381746 -0.134090 -0.025435 0.009045 0.383087 2 F -0.000003 -0.000001 0.000000 -0.000000 0.000000 0.000001 3 F -0.000725 0.000055 0.000001 -0.000005 0.000011 0.000362 4 O -0.006716 -0.001878 0.000006 -0.000077 0.000390 -0.000947 5 H 0.002950 0.004965 -0.000028 0.000143 -0.000109 -0.002626 6 N 0.000012 -0.000001 -0.000000 0.000000 -0.000000 0.000007 7 N -0.000117 -0.000053 -0.000001 -0.000000 0.000014 0.000110 8 N -0.000826 -0.000188 -0.000009 0.000003 0.000013 0.000407 9 N -0.141304 -0.103881 -0.024573 0.025110 0.038968 0.230724 10 N 0.033906 0.013798 -0.068848 0.652804 -0.000808 -0.019792 11 C -0.000009 0.000012 0.000001 -0.000000 0.000001 -0.000013 12 C -0.000597 -0.000317 0.000003 -0.000006 0.000041 0.000026 13 C 0.024331 0.022467 0.001955 0.000078 -0.005016 -0.032491 14 C -0.250690 -0.168490 0.028992 -0.021542 0.042483 -0.136899 15 C 0.029764 0.013003 0.001438 -0.001217 -0.000336 -0.039157 16 C -0.011842 -0.005018 0.000143 -0.000183 0.002662 -0.000462 17 C -0.003697 -0.001531 0.000136 -0.000140 0.000783 -0.001272 18 C -0.000267 0.000155 -0.000064 0.000066 -0.000231 0.000757 19 C -0.008530 -0.003597 -0.000153 0.000084 0.002139 0.009726 20 C -0.012022 -0.008345 -0.002769 0.001961 -0.002969 0.036714 21 C 0.015853 0.193094 0.022905 -0.022573 0.052273 -0.336714 22 C -0.937286 -2.470991 0.321678 -0.281014 0.335646 -0.030780 23 C -1.033322 -0.360830 -0.115547 -0.247656 0.663288 -1.665012 24 C 1.666642 0.260302 0.164932 -0.589057 0.250870 -0.354604 25 C 7.338643 0.799582 -1.132309 -0.216738 -0.615191 0.495600 26 C 0.799582 9.219414 -0.392377 1.019024 -1.350249 0.317397 27 C -1.132309 -0.392377 8.522872 -0.453980 -0.668754 -0.793127 28 C -0.216738 1.019024 -0.453980 9.329189 -0.324084 0.827650 29 C -0.615191 -1.350249 -0.668754 -0.324084 8.968346 -1.373329 30 C 0.495600 0.317397 -0.793127 0.827650 -1.373329 8.287983 31 C -1.118655 -0.635001 0.788782 -4.764116 -0.062914 -0.119443 32 H 0.000006 0.000003 0.000000 -0.000000 -0.000001 -0.000004 33 H -0.000209 -0.000046 -0.000005 -0.000004 0.000006 -0.000081 34 H 0.000107 -0.000685 -0.000084 0.000017 -0.000002 0.001018 35 H -0.000028 -0.000013 -0.000001 -0.000000 0.000006 0.000008 36 H 0.042473 0.015254 0.002433 0.003610 -0.026486 0.000772 37 H -0.049541 -0.069532 -0.021618 -0.005969 0.040906 -0.039407 38 H -0.136111 0.643541 0.042787 0.093616 -0.113050 0.079571 39 H 0.071213 -0.064199 0.387992 -0.098555 0.065471 -0.045309 40 H 0.024065 -0.020119 0.051653 -0.068225 0.430398 -0.098238 41 H -0.097226 0.023805 -0.027141 0.020246 0.003414 0.471831 42 H -0.001359 0.000064 -0.000288 0.000051 0.000354 0.001852 43 H 0.000792 0.002909 0.000684 -0.000023 -0.000448 -0.004271 31 32 33 34 35 36 1 S -0.011317 0.000088 -0.001321 0.032502 -0.000076 0.063125 2 F -0.000000 0.000054 0.000003 -0.025832 -0.011676 -0.000402 3 F -0.000000 0.000285 0.000087 -0.003231 -0.002403 0.030622 4 O -0.000000 -0.000326 -0.001739 0.003494 -0.000442 0.017182 5 H 0.000013 -0.000511 -0.004563 -0.028850 0.000251 0.001800 6 N 0.000000 -0.021320 -0.002982 -0.000375 0.000025 -0.000770 7 N 0.000000 -0.063161 -0.007688 -0.000488 -0.000709 -0.008987 8 N -0.000000 0.031602 -0.043893 0.022760 -0.000423 -0.008630 9 N -0.004608 -0.000010 0.000123 -0.001097 0.000023 -0.063261 10 N -0.322159 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.399750 -0.024040 0.001030 0.000234 -0.000154 12 C 0.000000 -0.025276 0.398827 -0.006646 0.000232 0.004210 13 C 0.000056 0.037689 0.085824 -0.092228 -0.000321 0.209520 14 C -0.000198 -0.012471 -0.007554 -0.106561 0.008762 -0.250994 15 C -0.000112 0.006873 -0.031243 -0.127054 -0.009790 -0.077056 16 C 0.000040 -0.008765 0.003995 0.438211 -0.000631 -0.009524 17 C 0.000003 0.007541 0.015244 -0.055372 -0.142001 0.023976 18 C 0.000001 -0.003107 -0.000009 -0.054570 0.441144 0.014998 19 C -0.000019 -0.001904 -0.005785 0.067474 -0.084501 0.035446 20 C -0.000014 -0.011270 -0.013671 0.068750 0.066090 0.106671 21 C 0.000541 0.000718 -0.001885 0.070612 -0.001658 0.095955 22 C 0.002364 0.000588 0.004532 0.042641 -0.000726 -0.065927 23 C 0.015216 0.000041 0.000491 -0.013270 -0.000025 -0.059367 24 C 0.093044 0.000132 -0.001337 0.002889 -0.000268 -0.028519 25 C -1.118655 0.000006 -0.000209 0.000107 -0.000028 0.042473 26 C -0.635001 0.000003 -0.000046 -0.000685 -0.000013 0.015254 27 C 0.788782 0.000000 -0.000005 -0.000084 -0.000001 0.002433 28 C -4.764116 -0.000000 -0.000004 0.000017 -0.000000 0.003610 29 C -0.062914 -0.000001 0.000006 -0.000002 0.000006 -0.026486 30 C -0.119443 -0.000004 -0.000081 0.001018 0.000008 0.000772 31 C 13.008160 -0.000000 -0.000000 -0.000000 0.000000 -0.000043 32 H -0.000000 0.665927 0.003375 -0.000082 -0.000199 0.000430 33 H -0.000000 0.003375 0.646042 -0.000797 0.000008 -0.000038 34 H -0.000000 -0.000082 -0.000797 0.774068 0.001733 -0.004663 35 H 0.000000 -0.000199 0.000008 0.001733 0.681112 -0.000105 36 H -0.000043 0.000430 -0.000038 -0.004663 -0.000105 0.925028 37 H 0.003518 -0.000000 0.000204 -0.000447 -0.000001 -0.003301 38 H 0.014924 0.000000 -0.000012 0.000002 -0.000000 0.001507 39 H -0.054599 -0.000000 0.000000 -0.000000 0.000000 -0.000116 40 H -0.023708 0.000000 0.000000 -0.000003 0.000000 0.000325 41 H 0.013104 -0.000001 -0.000026 0.000211 -0.000003 -0.012039 42 H 0.000012 -0.001912 0.009105 0.005622 -0.000000 -0.047721 43 H 0.000004 0.000934 -0.012615 -0.005673 0.000005 0.004488 37 38 39 40 41 42 1 S -0.248780 0.014986 -0.000174 -0.000548 0.008401 0.009204 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000099 3 F -0.000014 0.000005 -0.000000 0.000002 -0.000003 -0.020773 4 O 0.003920 -0.000347 0.000005 0.000005 -0.000319 0.009246 5 H 0.001653 -0.000051 0.000003 0.000001 -0.000327 -0.003184 6 N -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.004314 7 N 0.000052 -0.000004 0.000000 -0.000000 0.000054 0.022226 8 N 0.000093 -0.000013 0.000000 -0.000001 0.000108 0.010727 9 N 0.012297 0.004017 -0.000281 0.001201 -0.029495 0.000890 10 N 0.000009 -0.000055 -0.004927 -0.004408 -0.000331 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 0.000001 0.003354 12 C -0.000057 -0.000022 0.000000 0.000001 -0.000087 -0.024715 13 C -0.002923 0.001108 -0.000028 0.000092 -0.004535 0.054051 14 C 0.037844 -0.015078 0.000682 0.001598 -0.025440 -0.122100 15 C 0.001242 -0.000605 0.000020 0.000319 -0.008452 -0.232128 16 C 0.003102 -0.000461 0.000012 0.000020 0.000217 0.018693 17 C 0.000570 -0.000110 0.000003 0.000025 -0.000723 -0.004155 18 C 0.000111 0.000004 -0.000001 -0.000014 0.000112 0.011621 19 C -0.000016 -0.000067 0.000003 -0.000053 0.001799 -0.013166 20 C -0.000086 0.000135 -0.000016 -0.000328 0.006369 0.112092 21 C 0.013146 -0.000684 0.000356 0.002498 -0.022019 0.223342 22 C 0.143403 -0.143283 0.012849 0.007859 0.017928 0.167971 23 C 0.695773 -0.153239 0.021666 0.005810 -0.017274 -0.004939 24 C -0.344835 0.034366 0.018119 0.005538 0.017223 0.031405 25 C -0.049541 -0.136111 0.071213 0.024065 -0.097226 -0.001359 26 C -0.069532 0.643541 -0.064199 -0.020119 0.023805 0.000064 27 C -0.021618 0.042787 0.387992 0.051653 -0.027141 -0.000288 28 C -0.005969 0.093616 -0.098555 -0.068225 0.020246 0.000051 29 C 0.040906 -0.113050 0.065471 0.430398 0.003414 0.000354 30 C -0.039407 0.079571 -0.045309 -0.098238 0.471831 0.001852 31 C 0.003518 0.014924 -0.054599 -0.023708 0.013104 0.000012 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001912 33 H 0.000204 -0.000012 0.000000 0.000000 -0.000026 0.009105 34 H -0.000447 0.000002 -0.000000 -0.000003 0.000211 0.005622 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000003 -0.000000 36 H -0.003301 0.001507 -0.000116 0.000325 -0.012039 -0.047721 37 H 0.839786 -0.060485 0.003939 0.000040 -0.003116 -0.000052 38 H -0.060485 0.741724 -0.025064 0.001069 0.000159 0.000028 39 H 0.003939 -0.025064 0.641683 -0.000162 0.001151 -0.000001 40 H 0.000040 0.001069 -0.000162 0.638374 -0.021509 -0.000013 41 H -0.003116 0.000159 0.001151 -0.021509 0.701790 0.000538 42 H -0.000052 0.000028 -0.000001 -0.000013 0.000538 0.779879 43 H 0.000619 0.000031 -0.000003 0.000011 -0.000353 -0.063614 43 1 S -0.025541 2 F -0.000110 3 F 0.003847 4 O 0.003145 5 H -0.005817 6 N -0.001854 7 N 0.012374 8 N -0.060154 9 N -0.002508 10 N 0.000000 11 C -0.010665 12 C 0.001940 13 C 0.534617 14 C -0.002905 15 C 0.021208 16 C -0.014912 17 C 0.004773 18 C -0.004566 19 C -0.000611 20 C -0.039728 21 C -0.022956 22 C -0.059961 23 C 0.031003 24 C -0.022465 25 C 0.000792 26 C 0.002909 27 C 0.000684 28 C -0.000023 29 C -0.000448 30 C -0.004271 31 C 0.000004 32 H 0.000934 33 H -0.012615 34 H -0.005673 35 H 0.000005 36 H 0.004488 37 H 0.000619 38 H 0.000031 39 H -0.000003 40 H 0.000011 41 H -0.000353 42 H -0.063614 43 H 0.646654 Mulliken charges: 1 1 S -0.638512 2 F -0.313751 3 F -0.292515 4 O -0.450138 5 H 0.318912 6 N -0.494924 7 N -0.353108 8 N 0.318117 9 N -0.156223 10 N -0.312534 11 C 0.304007 12 C 0.379874 13 C -0.344767 14 C 1.325505 15 C 1.424891 16 C -0.187320 17 C -0.312978 18 C 0.347251 19 C -0.777714 20 C -0.693248 21 C -0.435127 22 C 0.740820 23 C 0.968905 24 C -0.494403 25 C 0.831123 26 C -0.509753 27 C -0.503628 28 C 1.146947 29 C -0.363552 30 C -0.051627 31 C -0.822876 32 H -0.005716 33 H -0.006321 34 H -0.005129 35 H 0.056366 36 H 0.068279 37 H 0.047968 38 H -0.024839 39 H 0.068267 40 H 0.066424 41 H -0.018048 42 H 0.063380 43 H 0.091716 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.638512 2 F -0.313751 3 F -0.292515 4 O -0.131226 6 N -0.494924 7 N -0.353108 8 N 0.318117 9 N -0.156223 10 N -0.312534 11 C 0.298291 12 C 0.373553 13 C -0.189671 14 C 1.325505 15 C 1.424891 16 C -0.192450 17 C -0.312978 18 C 0.403617 19 C -0.777714 20 C -0.693248 21 C -0.366848 22 C 0.740820 23 C 1.016873 24 C -0.494403 25 C 0.831123 26 C -0.534592 27 C -0.435360 28 C 1.146947 29 C -0.297129 30 C -0.069676 31 C -0.822876 Electronic spatial extent (au): = 101927.1483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2598 Y= -13.6546 Z= 11.5147 Tot= 17.9059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.9966 YY= -391.4029 ZZ= -127.7304 XY= -8.7192 XZ= 52.4014 YZ= -19.8904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.3800 YY= -157.0262 ZZ= 106.6462 XY= -8.7192 XZ= 52.4014 YZ= -19.8904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1165.6153 YYY= -6692.4189 ZZZ= -4717.8245 XYY= -605.2429 XXY= -1422.9296 XXZ= -1136.2243 XZZ= 200.9425 YZZ= -2057.8532 YYZ= -2103.6812 XYZ= 264.6843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7985.5596 YYYY= -94133.0317 ZZZZ= -108066.6871 XXXY= -8468.8520 XXXZ= -5391.9587 YYYX= -11581.1061 YYYZ= -40296.3952 ZZZX= 313.0764 ZZZY= -49851.5152 XXYY= -12786.1031 XXZZ= -12335.1071 YYZZ= -34976.1755 XXYZ= -9009.5769 YYXZ= -729.8671 ZZXY= 805.0949 N-N= 2.801596231519D+03 E-N=-9.713823261674D+03 KE= 1.747970652738D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C21H1 3F2N5O1S1\JACOL\05-Apr-2023\0\\# APF/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_APF_methano l_UV\\0,1\S,0,2.1907,5.353975,7.722233\F,0,-0.344833,7.428898,1.436993 \F,0,2.935651,10.161401,4.811754\O,0,2.706427,5.928537,5.037277\H,0,1. 760059,5.737564,4.981315\N,0,5.192283,6.072852,1.649808\N,0,4.919169,8 .139748,2.529919\N,0,4.746625,7.191548,3.478726\N,0,1.871501,7.726482, 8.747228\N,0,-0.085536,9.146166,15.956822\C,0,5.184179,7.418276,1.4556 76\C,0,4.908902,5.969562,2.935893\C,0,4.39967,7.547557,4.832186\C,0,2. 89505,7.320949,5.129586\C,0,2.003436,8.103096,4.109999\C,0,1.188626,7. 401883,3.215187\C,0,0.434436,8.116902,2.296128\C,0,0.418369,9.513076,2 .279755\C,0,1.252876,10.205013,3.142197\C,0,2.035752,9.495619,4.013877 \C,0,2.54198,7.843265,6.467429\C,0,2.191945,7.121707,7.592049\C,0,1.76 5772,5.502068,9.34444\C,0,1.638473,6.848679,9.729068\C,0,1.271298,7.31 883,11.073977\C,0,1.086767,6.426597,12.139242\C,0,0.737769,6.892174,13 .397397\C,0,0.568724,8.267724,13.606864\C,0,0.753035,9.169397,12.54857 6\C,0,1.101424,8.693333,11.295379\C,0,0.208026,8.752045,14.902988\H,0, 5.385352,7.880979,0.498715\H,0,4.813388,5.058903,3.50907\H,0,1.163538, 6.31929,3.177792\H,0,-0.290692,10.011499,1.618457\H,0,2.551763,8.92110 2,6.593232\H,0,1.619209,4.619008,9.9518\H,0,1.217706,5.359148,11.99996 7\H,0,0.597073,6.197014,14.217613\H,0,0.62211,10.233266,12.713577\H,0, 1.245173,9.382705,10.471144\H,0,4.654747,8.595591,4.973073\H,0,4.97707 6,6.932572,5.526589\\Version=ES64L-G16RevA.03\HF=-1753.943267\RMSD=1.8 91e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 13 hours 40 minutes 49.4 seconds. Elapsed time: 0 days 3 hours 26 minutes 37.8 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 5 12:59:16 2023.