Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_acetonitrile_UV.com Output=isavuconazole_2113413_APF_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-126655.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= 126657. 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_acetonitrile_UV.chk ---------------------------------------------------------------------- # APF/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=aceto nitrile) ---------------------------------------------------------------------- 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=2,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 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_acetonitrile_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.19062 5.35411 7.7222 F -0.34463 7.42911 1.43637 F 2.93529 10.16133 4.81183 O 2.70598 5.92859 5.03725 H 1.75963 5.73754 4.98107 N 5.19252 6.07264 1.65033 N 4.91921 8.1396 2.53021 N 4.74649 7.19148 3.47907 N 1.87126 7.72663 8.7472 N -0.08513 9.14583 15.95705 C 5.18444 7.41804 1.45607 C 4.90889 5.96945 2.93638 C 4.39929 7.54756 4.83245 C 2.89456 7.32099 5.12949 C 2.00324 8.10313 4.10975 C 1.18853 7.40193 3.21484 C 0.43456 8.11707 2.29569 C 0.41875 9.51322 2.2792 C 1.25308 10.20548 3.14173 C 2.03553 9.49565 4.01352 C 2.54146 7.84336 6.46735 C 2.19163 7.12182 7.59197 C 1.76594 5.50219 9.34435 C 1.63848 6.84887 9.72904 C 1.2714 7.3189 11.07401 C 1.08726 6.42658 12.13927 C 0.73834 6.89205 13.39749 C 0.56899 8.26756 13.60699 C 0.75291 9.16932 12.5487 C 1.10123 8.69336 11.29545 C 0.20837 8.75177 14.90317 H 5.38581 7.88067 0.49911 H 4.81329 5.05885 3.50963 H 1.16327 6.31934 3.17752 H -0.28996 10.01156 1.61743 H 2.55117 8.92121 6.59309 H 1.6196 4.61912 9.95176 H 1.21844 5.35917 11.99997 H 0.59795 6.19683 14.2177 H 0.62175 10.23315 12.71374 H 1.24467 9.3828 10.47121 H 4.65437 8.59559 4.97336 H 4.97653 6.93258 5.52698 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190622 5.354106 7.722202 2 9 0 -0.344631 7.429109 1.436368 3 9 0 2.935289 10.161327 4.811830 4 8 0 2.705977 5.928591 5.037251 5 1 0 1.759633 5.737543 4.981074 6 7 0 5.192518 6.072639 1.650329 7 7 0 4.919210 8.139598 2.530210 8 7 0 4.746493 7.191477 3.479067 9 7 0 1.871256 7.726626 8.747201 10 7 0 -0.085134 9.145830 15.957049 11 6 0 5.184443 7.418042 1.456074 12 6 0 4.908888 5.969454 2.936383 13 6 0 4.399289 7.547564 4.832451 14 6 0 2.894563 7.320995 5.129492 15 6 0 2.003235 8.103126 4.109755 16 6 0 1.188527 7.401929 3.214838 17 6 0 0.434562 8.117067 2.295694 18 6 0 0.418751 9.513217 2.279195 19 6 0 1.253076 10.205479 3.141732 20 6 0 2.035532 9.495647 4.013518 21 6 0 2.541456 7.843361 6.467348 22 6 0 2.191634 7.121818 7.591972 23 6 0 1.765941 5.502187 9.344347 24 6 0 1.638476 6.848870 9.729041 25 6 0 1.271397 7.318899 11.074009 26 6 0 1.087258 6.426581 12.139269 27 6 0 0.738340 6.892052 13.397488 28 6 0 0.568991 8.267557 13.606989 29 6 0 0.752913 9.169318 12.548701 30 6 0 1.101225 8.693363 11.295446 31 6 0 0.208369 8.751774 14.903172 32 1 0 5.385811 7.880667 0.499113 33 1 0 4.813289 5.058848 3.509631 34 1 0 1.163274 6.319335 3.177522 35 1 0 -0.289960 10.011557 1.617432 36 1 0 2.551169 8.921208 6.593092 37 1 0 1.619604 4.619117 9.951757 38 1 0 1.218441 5.359170 11.999967 39 1 0 0.597947 6.196832 14.217702 40 1 0 0.621753 10.233151 12.713738 41 1 0 1.244670 9.382798 10.471213 42 1 0 4.654370 8.595591 4.973355 43 1 0 4.976533 6.932578 5.526981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.088360 0.000000 3 F 5.668701 5.442117 0.000000 4 O 2.793669 4.952184 4.244933 0.000000 5 H 2.801171 4.455812 4.580467 0.967069 0.000000 6 N 6.811410 5.704893 5.639817 4.204150 4.794878 7 N 6.493146 5.423035 3.637186 4.009016 4.664711 8 N 5.283238 5.490777 3.725148 2.861210 3.645721 9 N 2.604125 7.645061 4.748377 4.206354 4.260590 10 N 9.347135 14.624112 11.591812 11.721046 11.640086 11 C 7.244802 5.529120 4.883176 4.602835 5.194134 12 C 5.538202 5.655095 4.998419 3.044361 3.761961 13 C 4.247367 5.835425 2.995910 2.351664 3.204068 14 C 3.329614 4.913576 2.858331 1.408141 1.953820 15 C 4.543347 3.621294 2.365972 2.466313 2.532691 16 C 5.051149 2.348248 3.635359 2.791875 2.493177 17 C 6.337562 1.348655 4.094334 4.179101 3.824815 18 C 7.075596 2.374156 3.628671 5.068315 4.832580 19 C 6.737620 3.628934 2.370868 4.898539 4.858213 20 C 5.561542 4.071542 1.374771 3.771129 3.890454 21 C 2.809650 5.814797 2.875554 2.395535 2.693460 22 C 1.772503 6.664723 4.185789 2.866171 2.986575 23 C 1.683341 8.408548 6.604443 4.429059 4.369621 24 C 2.562535 8.546216 6.069025 4.898915 4.877798 25 C 3.992492 9.772810 7.075508 6.358728 6.313709 26 C 4.677403 10.844697 8.429407 7.301158 7.222646 27 C 6.056672 12.022048 9.446072 8.642535 8.556398 28 C 6.763771 12.233631 9.302717 9.136623 9.067801 29 C 6.318065 11.301189 8.099754 8.410627 8.370158 30 C 5.010538 10.044414 6.896085 7.027389 7.002976 31 C 8.187784 13.542897 10.547896 10.561477 10.485229 32 H 8.292512 5.824115 5.459487 5.620214 6.150620 33 H 4.971048 6.043236 5.590876 2.744238 3.456962 34 H 4.758280 2.556754 4.535626 2.447694 1.986687 35 H 8.069285 2.589365 4.541898 6.110762 5.812238 36 H 3.758870 6.099493 2.204164 3.376442 3.655250 37 H 2.416027 9.179658 7.672416 5.200702 5.096879 38 H 4.386848 10.877383 8.813489 7.142578 7.049888 39 H 6.740795 12.875149 10.471429 9.423185 9.320717 40 H 7.154150 11.660859 8.233939 9.044428 9.016615 41 H 4.968123 9.379296 5.957593 6.602644 6.610196 42 H 4.912580 6.233857 2.330849 3.303514 4.067923 43 H 3.882251 6.730115 3.886250 2.530464 3.474848 6 7 8 9 10 6 N 0.000000 7 N 2.263008 0.000000 8 N 2.189753 1.352440 0.000000 9 N 8.008249 6.936249 6.025497 0.000000 10 N 15.555718 14.364399 13.522727 7.604177 0.000000 11 C 1.359378 1.320894 2.082218 8.014547 15.525204 12 C 1.320995 2.207851 1.346929 6.788260 14.302705 13 C 3.595903 2.433338 1.441873 4.663505 12.100462 14 C 4.352421 3.394933 2.484013 3.781470 11.377373 15 C 4.510341 3.316505 2.958773 4.654576 12.075052 16 C 4.499627 3.864048 3.573965 5.583779 12.923906 17 C 5.218652 4.490832 4.566162 6.621063 13.709889 18 C 5.917930 4.712109 5.055642 6.865623 13.692062 19 C 5.901174 4.252336 4.626226 6.160206 12.928496 20 C 5.221897 3.514921 3.597797 5.056103 12.135383 21 C 5.776440 4.608961 3.770539 2.379186 9.932262 22 C 6.738635 5.839262 4.842328 1.342754 8.902517 23 C 8.441846 7.958109 6.792562 2.305603 7.773702 24 C 8.859985 8.015757 6.988514 1.337405 6.858202 25 C 10.282709 9.326124 8.353183 2.437234 5.387201 26 C 11.269263 10.485814 9.432612 3.716301 4.831590 27 C 12.589952 11.710413 10.701870 4.858516 3.508415 28 C 13.006013 11.901084 11.008373 5.060241 2.592687 29 C 12.168567 10.899014 10.105385 4.217043 3.509945 30 C 10.799776 9.576692 8.754394 2.832151 4.831430 31 C 14.410321 13.253564 12.391096 6.458491 1.162790 32 H 2.152121 2.100028 3.124714 8.966983 16.446266 33 H 2.151416 3.234425 2.133894 6.573031 13.987001 34 H 4.316015 4.223674 3.700138 5.788180 13.147772 35 H 6.750831 5.610067 6.065014 7.792648 14.367187 36 H 6.286651 4.767131 4.184324 2.555287 9.730583 37 H 9.153805 8.852149 7.634801 3.342289 7.711083 38 H 11.109335 10.540530 9.402672 4.075721 5.629973 39 H 13.381494 12.611309 11.555000 5.821337 3.491206 40 H 12.672836 11.249682 10.561459 4.855650 3.492996 41 H 10.215217 8.837835 8.121253 2.471383 5.649684 42 H 4.206827 2.499405 2.052540 4.768935 11.975274 43 H 3.976754 3.231226 2.076993 4.543465 11.802766 11 12 13 14 15 11 C 0.000000 12 C 2.089414 0.000000 13 C 3.468885 2.518967 0.000000 14 C 4.329777 3.270152 1.550409 0.000000 15 C 4.198982 3.791065 2.563594 1.563988 0.000000 16 C 4.365874 3.996324 3.598176 2.565738 1.398679 17 C 4.873907 5.004230 4.741153 3.836111 2.398280 18 C 5.270589 5.757732 5.121288 4.365739 2.801767 19 C 5.105575 5.599200 4.452157 3.868581 2.433042 20 C 4.557697 4.674445 3.170651 2.590838 1.396216 21 C 5.681474 4.645856 2.492374 1.478989 2.432160 22 C 6.833293 5.512343 3.559488 2.568577 3.622747 23 C 8.808037 7.152514 5.610285 4.727246 5.849970 24 C 9.018859 7.590070 5.664526 4.791295 5.769106 25 C 10.383951 9.015171 6.985202 6.162139 7.046377 26 C 11.484798 9.975316 8.100354 7.294059 8.253661 27 C 12.753112 11.299530 9.337671 8.555294 9.451383 28 C 13.025698 11.746396 9.601150 8.841506 9.606328 29 C 12.072771 10.950247 8.687155 7.940253 8.597435 30 C 10.729043 9.580810 7.345773 6.566464 7.266096 31 C 14.400160 13.154475 10.974213 10.236581 10.960846 32 H 1.081825 3.133764 4.456681 5.287718 4.952580 33 H 3.149706 1.080257 2.848676 3.379759 4.186189 34 H 4.510027 3.769640 3.836552 2.794794 2.180941 35 H 6.059822 6.716119 6.196504 5.451135 3.887483 36 H 5.965115 5.257681 2.898672 2.195615 2.671414 37 H 9.629054 7.865003 6.519950 5.672733 6.812817 38 H 11.451716 9.805121 8.141262 7.339044 8.390509 39 H 13.615669 12.079076 10.215557 9.441067 10.381685 40 H 12.469081 11.495882 9.143131 8.436060 8.970731 41 H 10.032687 9.047158 6.716795 5.958789 6.533080 42 H 3.746847 3.333261 1.087787 2.178507 2.831403 43 H 4.105020 2.764667 1.092607 2.154870 3.495599 16 17 18 19 20 16 C 0.000000 17 C 1.387340 0.000000 18 C 2.434239 1.396337 0.000000 19 C 2.805246 2.397334 1.385386 0.000000 20 C 2.395613 2.722959 2.371111 1.369712 0.000000 21 C 3.550225 4.681518 4.983465 4.277762 3.001215 22 C 4.499332 5.668190 6.089951 5.494952 4.297065 23 C 6.443082 7.635030 8.235269 7.801052 6.666194 24 C 6.553104 7.636254 8.005416 7.403242 6.311124 25 C 7.860046 8.854162 9.104438 8.441191 7.427831 26 C 8.978142 10.008982 10.353515 9.760289 8.737632 27 C 10.205342 11.173306 11.427558 10.790008 9.824475 28 C 10.446528 11.313095 11.397068 10.665136 9.782312 29 C 9.509701 10.311776 10.280695 9.477070 8.637184 30 C 8.183621 9.042792 9.079136 8.294131 7.385328 31 C 11.806775 12.625471 12.648670 11.896896 11.066907 32 H 5.022106 5.272424 5.523187 5.428415 5.116989 33 H 4.326180 5.477189 6.377095 6.268834 5.258804 34 H 1.083531 2.130841 3.400322 3.887346 3.398335 35 H 3.398204 2.138706 1.090204 2.177626 3.378654 36 H 3.946847 4.857396 4.848442 3.904649 2.692594 37 H 7.301777 8.500311 9.179459 8.815794 7.695208 38 H 9.019548 10.118961 10.601369 10.097338 9.031138 39 H 11.084406 12.076766 12.391871 11.797269 10.820083 40 H 9.928049 10.632426 10.461319 9.592843 8.845141 41 H 7.522099 8.312488 8.234580 7.375511 6.506921 42 H 4.065622 5.020521 5.103039 4.185138 2.930819 43 H 4.462654 5.698573 6.162888 5.501402 4.184421 21 22 23 24 25 21 C 0.000000 22 C 1.381224 0.000000 23 C 3.789412 2.423889 0.000000 24 C 3.527467 2.224308 1.406340 0.000000 25 C 4.807227 3.606974 2.556706 1.471262 0.000000 26 C 6.024338 4.730847 3.021044 2.508260 1.401755 27 C 7.223784 5.989063 4.406318 3.777514 2.421756 28 C 7.419234 6.334518 5.220161 4.265554 2.794515 29 C 6.476102 5.552597 4.974129 3.757550 2.422311 30 C 5.109530 4.168269 3.798979 2.478794 1.402549 31 C 8.799525 7.748790 6.624680 5.695426 4.224411 32 H 6.611473 7.815834 9.848796 10.014924 11.361004 33 H 4.654334 5.272042 6.597484 7.208653 8.652898 34 H 3.878788 4.603137 6.249854 6.590040 7.960234 35 H 6.019940 7.085480 9.179671 8.917379 9.955656 36 H 1.085200 2.089218 4.458216 3.868045 4.927862 37 H 4.835976 3.487021 1.081746 2.240928 2.944405 38 H 6.207370 4.846076 2.715240 2.748225 2.168119 39 H 8.158203 6.877189 5.059282 4.653593 3.405198 40 H 6.957999 6.194950 5.919796 4.625527 3.406408 41 H 4.481345 3.781375 4.074395 2.669587 2.150292 42 H 2.694860 3.885129 6.084221 5.896033 7.091715 43 H 2.764673 3.472126 5.189046 5.367210 6.681826 26 27 28 29 30 26 C 0.000000 27 C 1.386190 0.000000 28 C 2.410808 1.401636 0.000000 29 C 2.793211 2.430348 1.402488 0.000000 30 C 2.418787 2.791950 2.409941 1.385100 0.000000 31 C 3.717274 2.450820 1.429897 2.452428 3.717027 32 H 12.493404 13.745706 13.970249 12.973702 11.643838 33 H 9.498666 10.850602 11.413436 10.727880 9.359916 34 H 8.962711 10.244817 10.626501 9.803560 8.458165 35 H 11.200796 12.229408 12.146144 11.013155 9.865951 36 H 6.255100 7.328276 7.317858 6.226119 4.926092 37 H 2.887131 4.220891 5.270258 5.310330 4.321307 38 H 1.084426 2.129152 3.385708 3.877506 3.409829 39 H 2.147579 1.084339 2.159100 3.412514 3.876279 40 H 3.877716 3.412338 2.159685 1.084519 2.147648 41 H 3.398001 3.875986 3.396085 2.145543 1.084093 42 H 8.293324 9.444753 9.557069 8.540281 7.252809 43 H 7.687968 8.939172 9.300276 8.493911 7.168930 31 32 33 34 35 31 C 0.000000 32 H 15.331068 0.000000 33 H 12.831826 4.165773 0.000000 34 H 12.013304 5.238459 3.875788 0.000000 35 H 13.354635 6.164877 7.358865 4.263599 0.000000 36 H 8.635673 6.801066 5.435324 4.512440 5.832501 37 H 6.602041 10.685247 7.203747 6.999231 10.108700 38 H 4.578057 12.489778 9.224908 8.874711 11.476803 39 H 2.673830 14.627325 11.564035 11.055323 13.194973 40 H 2.675628 13.320191 11.360368 10.322336 11.135903 41 H 4.595038 10.901753 8.938412 7.911344 9.007767 42 H 10.880836 4.589658 3.830965 4.538073 6.141138 43 H 10.675103 5.132820 2.758118 4.520727 7.245732 36 37 38 39 40 36 H 0.000000 37 H 5.536825 0.000000 38 H 6.610490 2.214447 0.000000 39 H 8.328984 4.661679 2.450518 0.000000 40 H 6.550278 6.335742 4.961975 4.307476 0.000000 41 H 4.118231 4.806565 4.304342 4.960324 2.477911 42 H 2.674515 7.057382 8.464828 10.376250 8.880154 43 H 3.312647 6.016620 7.648426 9.759199 9.028143 41 42 43 41 H 0.000000 42 H 6.517069 0.000000 43 H 6.661517 1.782106 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): 0.3149017 0.0583593 0.0551956 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 2801.5990485248 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3267 361. EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02365 SCF Done: E(RAPF) = -1753.94343536 A.U. after 22 cycles NFock= 22 Conv=0.22D-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 0.11891206D+03 **** Warning!!: The smallest alpha delta epsilon is 0.36211340D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2504. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 941 574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2868. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3267 361. 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 -0.3027 1.2943 -2.3154 7.1281 0.1570 2 0.1295 -0.4249 1.0397 1.2782 0.0450 3 -0.2577 0.3533 -1.1029 1.4076 0.0687 4 0.5434 0.1139 -1.7269 3.2903 0.1990 5 0.0396 0.2000 -0.1052 0.0526 0.0035 6 -0.0461 0.2416 0.2631 0.1297 0.0087 7 0.1221 0.0488 -0.4823 0.2499 0.0178 8 -0.0267 -0.0367 0.2008 0.0424 0.0033 9 0.0384 -0.0709 0.0138 0.0067 0.0005 10 -0.3224 -0.0939 0.7578 0.6870 0.0572 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 0.1580 2 -0.0070 0.0226 -0.0547 0.0036 0.0448 3 0.0188 -0.0259 0.0807 0.0075 0.0686 4 -0.0493 -0.0104 0.1565 0.0270 0.1987 5 -0.0042 -0.0201 0.0106 0.0005 0.0036 6 0.0049 -0.0244 -0.0266 0.0013 0.0088 7 -0.0130 -0.0053 0.0516 0.0029 0.0178 8 0.0025 0.0044 -0.0240 0.0006 0.0034 9 -0.0043 0.0085 -0.0015 0.0001 0.0005 10 0.0409 0.0117 -0.0946 0.0108 0.0575 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.5263 -0.4142 -0.3348 2 -0.8799 0.1821 0.2075 3 1.6007 -0.2741 -0.3779 4 2.0480 -1.3687 0.5757 5 0.7520 -0.1405 0.0273 6 0.0661 0.1969 -0.1524 7 0.8614 -0.3776 0.1593 8 -0.5063 0.0044 0.5778 9 -0.0449 -0.0559 0.1081 10 -1.4757 0.8785 -0.7133 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0708 -1.3990 1.9115 0.0280 0.2620 0.7696 2 -0.0518 0.6834 -1.3450 -0.0127 -0.1691 -0.6069 3 0.1367 -0.7472 2.0978 0.2192 0.2794 0.9360 4 -0.4671 -0.1838 5.0949 -0.7580 -0.1792 2.1854 5 -0.1799 -0.5263 -0.5315 -0.0720 0.2186 -0.2709 6 0.0649 -0.5417 -0.8028 -0.0449 -0.0095 -0.8006 7 -0.0933 -0.1524 1.9629 -0.1970 -0.0957 0.6218 8 0.0817 0.1230 -0.5825 -0.0027 -0.1255 -0.3111 9 -0.0343 0.2483 -0.0917 -0.0108 0.0068 0.0244 10 0.5473 0.3122 -2.1289 0.5941 -0.0868 -1.1103 <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 59.6441 -50.3446 151.6576 53.6524 86.99 2 -18.2535 -10.9068 14.7438 -4.8055 91.12 3 7.3564 -2.6685 59.6065 21.4315 87.36 4 -62.9296 -0.1006 89.2407 8.7368 89.54 5 24.0066 -3.3938 -20.7485 -0.0452 90.00 6 0.7412 -2.4907 -1.2639 -1.0044 92.62 7 -1.4645 -3.0175 -1.9645 -2.1488 91.09 8 -39.5370 -47.7450 -3.0497 -30.1105 143.34 9 -2.0114 -0.2798 -0.3540 -0.8817 111.01 10 63.9095 50.3719 -16.1401 32.7137 84.85 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) 1 326.7568 379.1149 -548.2227 52.5497 2 80.5696 54.7047 -152.5256 -5.7504 3 291.7112 68.4832 -294.7001 21.8314 4 -787.0053 110.2034 703.0319 8.7433 5 -21.0804 19.8686 2.0322 0.2735 6 2.1564 -33.6387 28.3652 -1.0390 7 -74.3703 13.0243 54.3378 -2.3361 8 -9.5495 0.1152 -82.0472 -30.4938 9 1.2182 -2.8024 -1.0540 -0.8794 10 -336.4271 58.3573 382.2126 34.7143 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0030 -0.0557 -0.1775 0.2363 0.1575 2 -0.0009 -0.0096 -0.0569 0.0674 0.0449 3 -0.0048 -0.0091 -0.0890 0.1029 0.0686 4 -0.0268 -0.0012 -0.2703 0.2983 0.1988 5 -0.0002 -0.0040 -0.0011 0.0053 0.0035 6 -0.0002 -0.0059 -0.0070 0.0131 0.0087 7 -0.0016 -0.0003 -0.0249 0.0267 0.0178 8 -0.0001 -0.0002 -0.0048 0.0051 0.0034 9 -0.0002 -0.0006 -0.0000 0.0008 0.0005 10 -0.0132 -0.0011 -0.0717 0.0860 0.0573 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8988 eV 1379.37 nm f=0.1570 =0.000 107 ->109 0.12285 108 ->109 0.77166 108 <-109 -0.34158 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1753.91040340 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 862.22 nm f=0.0450 =0.000 107 ->109 0.69435 108 ->109 -0.13865 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9915 eV 622.56 nm f=0.0687 =0.000 105 ->109 -0.14503 106 ->109 0.68671 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.4685 eV 502.26 nm f=0.1990 =0.000 104 ->109 0.10078 105 ->109 0.66940 106 ->109 0.13368 108 ->110 -0.13602 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.7033 eV 458.63 nm f=0.0035 =0.000 104 ->109 0.59743 108 ->110 0.37242 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.7319 eV 453.83 nm f=0.0087 =0.000 104 ->109 -0.35918 105 ->109 0.15853 108 ->110 0.58174 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.9064 eV 426.59 nm f=0.0178 =0.000 103 ->109 0.70362 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2224 eV 384.76 nm f=0.0033 =0.000 99 ->109 -0.16364 100 ->109 0.65958 101 ->109 0.18078 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.2629 eV 379.98 nm f=0.0005 =0.000 102 ->109 0.70358 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.3969 eV 364.99 nm f=0.0572 =0.000 99 ->109 0.14793 100 ->109 -0.13715 101 ->109 0.65834 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03226 -24.74622 -24.73800 -19.21575 -14.45520 Alpha occ. eigenvalues -- -14.40104 -14.38888 -14.37003 -14.35777 -10.32153 Alpha occ. eigenvalues -- -10.31028 -10.29231 -10.29145 -10.28859 -10.28182 Alpha occ. eigenvalues -- -10.27975 -10.27353 -10.26854 -10.26560 -10.26037 Alpha occ. eigenvalues -- -10.25379 -10.25352 -10.24379 -10.23979 -10.23911 Alpha occ. eigenvalues -- -10.23638 -10.23182 -10.21834 -10.20804 -10.17940 Alpha occ. eigenvalues -- -8.06411 -6.00952 -6.00584 -6.00461 -1.25646 Alpha occ. eigenvalues -- -1.24322 -1.12051 -1.10231 -1.03549 -0.94871 Alpha occ. eigenvalues -- -0.94298 -0.91703 -0.89564 -0.87896 -0.86916 Alpha occ. eigenvalues -- -0.86648 -0.83529 -0.80181 -0.79989 -0.77129 Alpha occ. eigenvalues -- -0.76235 -0.74729 -0.69799 -0.68778 -0.66028 Alpha occ. eigenvalues -- -0.65709 -0.64168 -0.63470 -0.62919 -0.61860 Alpha occ. eigenvalues -- -0.60536 -0.59086 -0.57503 -0.57142 -0.55612 Alpha occ. eigenvalues -- -0.55058 -0.53981 -0.52781 -0.51895 -0.51654 Alpha occ. eigenvalues -- -0.50221 -0.49288 -0.48965 -0.48277 -0.47932 Alpha occ. eigenvalues -- -0.47785 -0.46565 -0.46286 -0.45766 -0.45534 Alpha occ. eigenvalues -- -0.44652 -0.44413 -0.43945 -0.43403 -0.43204 Alpha occ. eigenvalues -- -0.42792 -0.41081 -0.40678 -0.39841 -0.39496 Alpha occ. eigenvalues -- -0.39130 -0.38687 -0.37912 -0.36808 -0.36305 Alpha occ. eigenvalues -- -0.35829 -0.34558 -0.34407 -0.33584 -0.33302 Alpha occ. eigenvalues -- -0.31615 -0.30908 -0.29774 -0.28998 -0.27845 Alpha occ. eigenvalues -- -0.27100 -0.25085 -0.20503 Alpha virt. eigenvalues -- -0.16882 -0.09036 -0.04352 -0.03152 -0.01605 Alpha virt. eigenvalues -- -0.01410 -0.01036 -0.00670 0.00083 0.00422 Alpha virt. eigenvalues -- 0.00766 0.01092 0.01385 0.01615 0.01931 Alpha virt. eigenvalues -- 0.02121 0.02756 0.02977 0.03378 0.03603 Alpha virt. eigenvalues -- 0.03892 0.04233 0.04637 0.04884 0.05360 Alpha virt. eigenvalues -- 0.05492 0.05709 0.05984 0.06557 0.06612 Alpha virt. eigenvalues -- 0.07070 0.07236 0.07375 0.07844 0.08186 Alpha virt. eigenvalues -- 0.08334 0.08512 0.08943 0.09125 0.09323 Alpha virt. eigenvalues -- 0.09583 0.09952 0.10552 0.10613 0.10732 Alpha virt. eigenvalues -- 0.11064 0.11279 0.11415 0.11475 0.11960 Alpha virt. eigenvalues -- 0.12151 0.12319 0.12686 0.12945 0.12981 Alpha virt. eigenvalues -- 0.13230 0.13252 0.13421 0.13662 0.13710 Alpha virt. eigenvalues -- 0.13914 0.14131 0.14305 0.14532 0.14796 Alpha virt. eigenvalues -- 0.14819 0.15077 0.15343 0.15612 0.15656 Alpha virt. eigenvalues -- 0.16020 0.16188 0.16346 0.16730 0.16859 Alpha virt. eigenvalues -- 0.17123 0.17305 0.17669 0.18044 0.18159 Alpha virt. eigenvalues -- 0.18553 0.18915 0.18990 0.19252 0.19348 Alpha virt. eigenvalues -- 0.19434 0.19781 0.20063 0.20290 0.20475 Alpha virt. eigenvalues -- 0.20905 0.21103 0.21170 0.21523 0.21579 Alpha virt. eigenvalues -- 0.21778 0.22311 0.22520 0.22774 0.23016 Alpha virt. eigenvalues -- 0.23281 0.23484 0.23571 0.23950 0.24098 Alpha virt. eigenvalues -- 0.24417 0.24564 0.24656 0.24838 0.25225 Alpha virt. eigenvalues -- 0.25459 0.25610 0.25734 0.26125 0.26230 Alpha virt. eigenvalues -- 0.26402 0.26548 0.26873 0.26971 0.27261 Alpha virt. eigenvalues -- 0.27413 0.27706 0.28013 0.28423 0.28662 Alpha virt. eigenvalues -- 0.28734 0.28778 0.29169 0.29349 0.29612 Alpha virt. eigenvalues -- 0.29819 0.30170 0.30512 0.30729 0.31030 Alpha virt. eigenvalues -- 0.31065 0.31450 0.31627 0.31974 0.32256 Alpha virt. eigenvalues -- 0.32593 0.32939 0.33231 0.33297 0.34005 Alpha virt. eigenvalues -- 0.34291 0.34469 0.34807 0.35035 0.35326 Alpha virt. eigenvalues -- 0.35728 0.36043 0.36291 0.36446 0.36695 Alpha virt. eigenvalues -- 0.37089 0.37442 0.37721 0.37847 0.38301 Alpha virt. eigenvalues -- 0.38678 0.38874 0.39309 0.39556 0.40060 Alpha virt. eigenvalues -- 0.40572 0.41024 0.41239 0.41557 0.41629 Alpha virt. eigenvalues -- 0.41907 0.42652 0.42963 0.43218 0.43515 Alpha virt. eigenvalues -- 0.43749 0.44441 0.44545 0.44698 0.45074 Alpha virt. eigenvalues -- 0.45321 0.45713 0.46018 0.46408 0.47053 Alpha virt. eigenvalues -- 0.47107 0.47692 0.47715 0.48294 0.48719 Alpha virt. eigenvalues -- 0.48960 0.49171 0.49476 0.49893 0.50886 Alpha virt. eigenvalues -- 0.51041 0.51230 0.51537 0.51971 0.52439 Alpha virt. eigenvalues -- 0.52570 0.53053 0.53463 0.53839 0.54051 Alpha virt. eigenvalues -- 0.54479 0.55081 0.55236 0.55575 0.56360 Alpha virt. eigenvalues -- 0.56919 0.57039 0.57686 0.57878 0.58160 Alpha virt. eigenvalues -- 0.58313 0.58579 0.58855 0.58953 0.59579 Alpha virt. eigenvalues -- 0.59780 0.60208 0.60593 0.60987 0.61213 Alpha virt. eigenvalues -- 0.61948 0.62224 0.62278 0.62589 0.62866 Alpha virt. eigenvalues -- 0.63542 0.64142 0.64473 0.64690 0.65121 Alpha virt. eigenvalues -- 0.65323 0.65869 0.65987 0.66538 0.66956 Alpha virt. eigenvalues -- 0.67269 0.67448 0.68110 0.68308 0.68639 Alpha virt. eigenvalues -- 0.69013 0.69454 0.69555 0.70008 0.70231 Alpha virt. eigenvalues -- 0.70607 0.70977 0.71226 0.71428 0.71585 Alpha virt. eigenvalues -- 0.72594 0.72740 0.73471 0.73576 0.73648 Alpha virt. eigenvalues -- 0.74127 0.74270 0.74686 0.75087 0.75481 Alpha virt. eigenvalues -- 0.75704 0.75832 0.75890 0.76575 0.76929 Alpha virt. eigenvalues -- 0.77007 0.77288 0.77607 0.78093 0.78408 Alpha virt. eigenvalues -- 0.78757 0.78999 0.79566 0.79848 0.80037 Alpha virt. eigenvalues -- 0.80426 0.80664 0.81042 0.81430 0.81858 Alpha virt. eigenvalues -- 0.82085 0.82880 0.83228 0.83537 0.83833 Alpha virt. eigenvalues -- 0.84160 0.84509 0.85152 0.85349 0.85789 Alpha virt. eigenvalues -- 0.86054 0.86822 0.87121 0.87316 0.87815 Alpha virt. eigenvalues -- 0.88154 0.88475 0.88895 0.89037 0.89419 Alpha virt. eigenvalues -- 0.89570 0.89984 0.90122 0.90493 0.90817 Alpha virt. eigenvalues -- 0.91206 0.91248 0.91457 0.92055 0.92253 Alpha virt. eigenvalues -- 0.93032 0.93304 0.93883 0.94243 0.94566 Alpha virt. eigenvalues -- 0.94745 0.95100 0.95495 0.95683 0.96273 Alpha virt. eigenvalues -- 0.96420 0.96663 0.96809 0.97705 0.98279 Alpha virt. eigenvalues -- 0.98643 0.99345 0.99876 1.00393 1.00554 Alpha virt. eigenvalues -- 1.00818 1.01055 1.01776 1.02223 1.02704 Alpha virt. eigenvalues -- 1.03258 1.03594 1.04799 1.05109 1.05250 Alpha virt. eigenvalues -- 1.05727 1.05984 1.06561 1.06783 1.07082 Alpha virt. eigenvalues -- 1.08558 1.08871 1.09439 1.09789 1.10138 Alpha virt. eigenvalues -- 1.10350 1.10888 1.11467 1.11978 1.12434 Alpha virt. eigenvalues -- 1.12922 1.13166 1.13295 1.14674 1.15318 Alpha virt. eigenvalues -- 1.15544 1.16619 1.17279 1.18018 1.18623 Alpha virt. eigenvalues -- 1.18971 1.19641 1.19803 1.21004 1.21311 Alpha virt. eigenvalues -- 1.21853 1.21945 1.22996 1.23742 1.23856 Alpha virt. eigenvalues -- 1.24541 1.24963 1.25627 1.25813 1.26965 Alpha virt. eigenvalues -- 1.27703 1.27876 1.28206 1.29545 1.29812 Alpha virt. eigenvalues -- 1.30067 1.30656 1.31825 1.32017 1.32269 Alpha virt. eigenvalues -- 1.32298 1.32898 1.33378 1.34930 1.35588 Alpha virt. eigenvalues -- 1.36271 1.36394 1.36908 1.38958 1.39709 Alpha virt. eigenvalues -- 1.40326 1.40666 1.41250 1.41672 1.42449 Alpha virt. eigenvalues -- 1.42605 1.43294 1.43501 1.43933 1.45062 Alpha virt. eigenvalues -- 1.45365 1.45487 1.46010 1.46490 1.47586 Alpha virt. eigenvalues -- 1.48079 1.49092 1.49890 1.50169 1.50801 Alpha virt. eigenvalues -- 1.51451 1.51964 1.52524 1.53082 1.53837 Alpha virt. eigenvalues -- 1.54707 1.55267 1.55394 1.55821 1.56774 Alpha virt. eigenvalues -- 1.57200 1.57605 1.59234 1.59707 1.61410 Alpha virt. eigenvalues -- 1.62338 1.62480 1.63308 1.63990 1.64216 Alpha virt. eigenvalues -- 1.66850 1.67602 1.68006 1.69207 1.69387 Alpha virt. eigenvalues -- 1.70194 1.70842 1.71259 1.72956 1.73073 Alpha virt. eigenvalues -- 1.74148 1.74472 1.75061 1.76648 1.76807 Alpha virt. eigenvalues -- 1.77898 1.79120 1.79752 1.80555 1.80709 Alpha virt. eigenvalues -- 1.81389 1.82446 1.84065 1.84635 1.85789 Alpha virt. eigenvalues -- 1.86898 1.87056 1.87531 1.88397 1.89080 Alpha virt. eigenvalues -- 1.90709 1.91744 1.95619 1.96071 1.96761 Alpha virt. eigenvalues -- 1.97133 1.97621 1.98086 1.99443 1.99945 Alpha virt. eigenvalues -- 2.01082 2.02367 2.03378 2.04056 2.04515 Alpha virt. eigenvalues -- 2.04675 2.05970 2.06108 2.07302 2.07783 Alpha virt. eigenvalues -- 2.08784 2.09974 2.10513 2.11930 2.13118 Alpha virt. eigenvalues -- 2.13368 2.14504 2.15223 2.15756 2.17143 Alpha virt. eigenvalues -- 2.19195 2.20759 2.23254 2.23869 2.24773 Alpha virt. eigenvalues -- 2.25742 2.26954 2.29130 2.29916 2.30136 Alpha virt. eigenvalues -- 2.30538 2.32332 2.33206 2.36345 2.36457 Alpha virt. eigenvalues -- 2.38274 2.40146 2.41843 2.43936 2.44283 Alpha virt. eigenvalues -- 2.45064 2.46345 2.46935 2.47468 2.50268 Alpha virt. eigenvalues -- 2.50897 2.52984 2.53375 2.54833 2.55753 Alpha virt. eigenvalues -- 2.56277 2.58556 2.60050 2.61187 2.62885 Alpha virt. eigenvalues -- 2.65024 2.65600 2.65994 2.68285 2.70445 Alpha virt. eigenvalues -- 2.72492 2.73164 2.74017 2.74891 2.78240 Alpha virt. eigenvalues -- 2.79840 2.80065 2.81586 2.82460 2.83439 Alpha virt. eigenvalues -- 2.84210 2.85702 2.87199 2.88089 2.89391 Alpha virt. eigenvalues -- 2.90455 2.90572 2.90853 2.91487 2.92037 Alpha virt. eigenvalues -- 2.92986 2.94461 2.94884 2.95425 2.95841 Alpha virt. eigenvalues -- 2.97711 2.98001 2.98572 2.99760 3.00652 Alpha virt. eigenvalues -- 3.02304 3.03531 3.04876 3.05503 3.06614 Alpha virt. eigenvalues -- 3.07801 3.08601 3.09501 3.13134 3.13401 Alpha virt. eigenvalues -- 3.14376 3.14854 3.15293 3.15510 3.16198 Alpha virt. eigenvalues -- 3.16848 3.17487 3.18153 3.21228 3.21991 Alpha virt. eigenvalues -- 3.22664 3.23739 3.23954 3.25001 3.25864 Alpha virt. eigenvalues -- 3.26513 3.27855 3.28336 3.28792 3.29467 Alpha virt. eigenvalues -- 3.30150 3.32055 3.32903 3.33171 3.33243 Alpha virt. eigenvalues -- 3.34150 3.35955 3.36068 3.37050 3.38279 Alpha virt. eigenvalues -- 3.39561 3.39843 3.40596 3.41152 3.41410 Alpha virt. eigenvalues -- 3.41836 3.42421 3.42702 3.43273 3.43446 Alpha virt. eigenvalues -- 3.43805 3.44609 3.45053 3.46111 3.46909 Alpha virt. eigenvalues -- 3.47314 3.47816 3.48190 3.48732 3.48846 Alpha virt. eigenvalues -- 3.49532 3.50463 3.51220 3.52598 3.52996 Alpha virt. eigenvalues -- 3.53777 3.54362 3.54614 3.55320 3.56011 Alpha virt. eigenvalues -- 3.56941 3.57305 3.57817 3.59054 3.59718 Alpha virt. eigenvalues -- 3.60026 3.60588 3.60671 3.61471 3.62136 Alpha virt. eigenvalues -- 3.62310 3.63165 3.64008 3.64495 3.65031 Alpha virt. eigenvalues -- 3.65366 3.65631 3.66200 3.66670 3.67110 Alpha virt. eigenvalues -- 3.67732 3.68717 3.69815 3.70868 3.71453 Alpha virt. eigenvalues -- 3.71950 3.72489 3.72957 3.73956 3.75365 Alpha virt. eigenvalues -- 3.76330 3.76808 3.77636 3.77929 3.78784 Alpha virt. eigenvalues -- 3.79726 3.81971 3.82860 3.83894 3.84266 Alpha virt. eigenvalues -- 3.84463 3.85582 3.86788 3.87792 3.88897 Alpha virt. eigenvalues -- 3.89050 3.89730 3.91622 3.92205 3.93133 Alpha virt. eigenvalues -- 3.93790 3.94693 3.96319 3.97866 3.99126 Alpha virt. eigenvalues -- 4.00143 4.00499 4.01128 4.01925 4.02089 Alpha virt. eigenvalues -- 4.02885 4.03824 4.04621 4.07190 4.07512 Alpha virt. eigenvalues -- 4.07610 4.08106 4.08777 4.10212 4.12741 Alpha virt. eigenvalues -- 4.12927 4.14059 4.14364 4.15229 4.16357 Alpha virt. eigenvalues -- 4.18354 4.20863 4.21475 4.24795 4.26525 Alpha virt. eigenvalues -- 4.29630 4.32316 4.41220 4.41580 4.46238 Alpha virt. eigenvalues -- 4.50305 4.53367 4.54055 4.56207 4.64060 Alpha virt. eigenvalues -- 4.64222 4.65921 4.68025 4.74768 4.78698 Alpha virt. eigenvalues -- 4.79705 4.80260 4.81821 4.83638 4.86655 Alpha virt. eigenvalues -- 4.87534 4.96091 4.98727 4.99561 5.01388 Alpha virt. eigenvalues -- 5.02434 5.03400 5.06312 5.08264 5.11168 Alpha virt. eigenvalues -- 5.12138 5.13128 5.14467 5.16943 5.17642 Alpha virt. eigenvalues -- 5.19189 5.23464 5.26684 5.28561 5.29716 Alpha virt. eigenvalues -- 5.32825 5.34275 5.38104 5.41408 5.47987 Alpha virt. eigenvalues -- 5.54402 5.56022 5.60635 5.61777 5.66536 Alpha virt. eigenvalues -- 5.75699 5.80681 5.91237 5.95744 6.39642 Alpha virt. eigenvalues -- 6.49499 6.53490 6.63345 6.79879 6.84126 Alpha virt. eigenvalues -- 6.96416 7.03309 7.14765 7.21705 7.43366 Alpha virt. eigenvalues -- 8.20295 8.26130 8.27338 8.28831 8.31593 Alpha virt. eigenvalues -- 8.34070 8.35025 8.35772 8.36415 8.39450 Alpha virt. eigenvalues -- 8.41093 8.43218 8.43955 8.45592 8.49923 Alpha virt. eigenvalues -- 8.51726 8.52626 8.54278 8.54697 8.57058 Alpha virt. eigenvalues -- 8.57379 8.57606 8.60041 8.66155 8.68016 Alpha virt. eigenvalues -- 8.69244 8.70966 8.72816 8.76302 8.76673 Alpha virt. eigenvalues -- 8.77396 8.77759 8.78649 8.79068 8.81705 Alpha virt. eigenvalues -- 8.85961 8.87129 8.90068 8.94342 8.99340 Alpha virt. eigenvalues -- 9.10560 9.17279 9.21469 9.23653 9.27881 Alpha virt. eigenvalues -- 9.30331 9.52329 9.59579 9.77095 9.79665 Alpha virt. eigenvalues -- 17.33927 17.76141 17.86395 23.76500 23.76848 Alpha virt. eigenvalues -- 23.89214 23.97784 24.00309 24.03581 24.09742 Alpha virt. eigenvalues -- 24.10647 24.11652 24.12099 24.12503 24.15395 Alpha virt. eigenvalues -- 24.16352 24.17902 24.23084 24.23952 24.25993 Alpha virt. eigenvalues -- 24.26708 24.27559 24.31353 24.32212 35.68478 Alpha virt. eigenvalues -- 35.69141 35.79644 35.80739 35.94721 50.18408 Alpha virt. eigenvalues -- 66.97080 67.01321 189.54558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.056124 -0.000048 -0.003090 -0.035416 -0.041197 0.001221 2 F -0.000048 9.356860 0.000218 0.000977 0.000650 0.000292 3 F -0.003090 0.000218 9.240638 -0.005926 0.000606 0.000084 4 O -0.035416 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0.697705 -0.002269 0.027393 0.026122 21 C -0.091127 0.005424 0.047301 -0.007237 -0.080664 0.030221 22 C -0.249759 -0.000073 0.093935 -0.291203 0.053808 0.016406 23 C -3.304527 -0.000047 0.000758 0.090975 0.038405 -0.000248 24 C 2.261944 -0.000063 0.000859 -0.106845 0.083378 0.000771 25 C 0.398173 -0.000003 -0.000725 -0.006711 0.002946 0.000012 26 C -0.381886 -0.000001 0.000055 -0.001880 0.004970 -0.000001 27 C -0.134114 0.000000 0.000001 0.000006 -0.000026 -0.000000 28 C -0.025463 -0.000000 -0.000005 -0.000077 0.000143 0.000000 29 C 0.009085 0.000000 0.000011 0.000390 -0.000111 -0.000000 30 C 0.383301 0.000001 0.000362 -0.000944 -0.002638 0.000007 31 C -0.011322 -0.000000 -0.000000 -0.000000 0.000013 0.000000 32 H 0.000088 0.000054 0.000285 -0.000326 -0.000510 -0.021320 33 H -0.001309 0.000003 0.000086 -0.001742 -0.004550 -0.002951 34 H 0.032517 -0.025848 -0.003230 0.003508 -0.028886 -0.000373 35 H -0.000076 -0.011673 -0.002407 -0.000442 0.000252 0.000025 36 H 0.063204 -0.000401 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0.260332 0.164629 -0.588950 0.250402 -0.354163 25 C 7.338135 0.799668 -1.132271 -0.216800 -0.615350 0.495703 26 C 0.799668 9.218858 -0.393002 1.018875 -1.350150 0.317131 27 C -1.132271 -0.393002 8.522779 -0.454251 -0.667859 -0.793634 28 C -0.216800 1.018875 -0.454251 9.328917 -0.324023 0.827417 29 C -0.615350 -1.350150 -0.667859 -0.324023 8.967644 -1.372639 30 C 0.495703 0.317131 -0.793634 0.827417 -1.372639 8.288277 31 C -1.118634 -0.635341 0.789050 -4.763251 -0.062467 -0.119706 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 0.000106 -0.000686 -0.000084 0.000017 -0.000002 0.001019 35 H -0.000027 -0.000013 -0.000001 -0.000000 0.000006 0.000008 36 H 0.042395 0.015189 0.002421 0.003609 -0.026460 0.000847 37 H -0.049502 -0.069474 -0.021583 -0.005944 0.040872 -0.039395 38 H -0.135971 0.643512 0.042556 0.093540 -0.112958 0.079548 39 H 0.071233 -0.064167 0.388029 -0.098547 0.065456 -0.045299 40 H 0.024057 -0.020124 0.051650 -0.068237 0.430453 -0.098244 41 H -0.097150 0.023876 -0.027127 0.020240 0.003296 0.471795 42 H -0.001357 0.000064 -0.000288 0.000051 0.000353 0.001850 43 H 0.000791 0.002912 0.000684 -0.000023 -0.000447 -0.004270 31 32 33 34 35 36 1 S -0.011322 0.000088 -0.001309 0.032517 -0.000076 0.063204 2 F -0.000000 0.000054 0.000003 -0.025848 -0.011673 -0.000401 3 F -0.000000 0.000285 0.000086 -0.003230 -0.002407 0.030639 4 O -0.000000 -0.000326 -0.001742 0.003508 -0.000442 0.017180 5 H 0.000013 -0.000510 -0.004550 -0.028886 0.000252 0.001786 6 N 0.000000 -0.021320 -0.002951 -0.000373 0.000025 -0.000770 7 N 0.000000 -0.063130 -0.007682 -0.000488 -0.000709 -0.008974 8 N -0.000000 0.031592 -0.043889 0.022738 -0.000425 -0.008609 9 N -0.004611 -0.000010 0.000123 -0.001101 0.000023 -0.063313 10 N -0.321276 0.000000 -0.000000 -0.000000 -0.000000 0.000001 11 C 0.000000 0.399734 -0.024045 0.001024 0.000233 -0.000156 12 C 0.000000 -0.025274 0.398841 -0.006649 0.000232 0.004209 13 C 0.000056 0.037650 0.085701 -0.092138 -0.000314 0.209161 14 C -0.000197 -0.012455 -0.007571 -0.106556 0.008771 -0.251374 15 C -0.000112 0.006879 -0.031185 -0.127427 -0.009825 -0.077446 16 C 0.000040 -0.008757 0.003995 0.438371 -0.000525 -0.009439 17 C 0.000003 0.007538 0.015233 -0.055111 -0.142144 0.023872 18 C 0.000001 -0.003109 -0.000009 -0.054844 0.441324 0.015025 19 C -0.000019 -0.001899 -0.005771 0.067949 -0.084801 0.035334 20 C -0.000014 -0.011279 -0.013663 0.068355 0.066272 0.107323 21 C 0.000541 0.000716 -0.001863 0.070663 -0.001661 0.096100 22 C 0.002384 0.000587 0.004526 0.042685 -0.000727 -0.065236 23 C 0.015219 0.000041 0.000489 -0.013278 -0.000025 -0.059445 24 C 0.092956 0.000132 -0.001334 0.002882 -0.000269 -0.028670 25 C -1.118634 0.000006 -0.000209 0.000106 -0.000027 0.042395 26 C -0.635341 0.000003 -0.000046 -0.000686 -0.000013 0.015189 27 C 0.789050 0.000000 -0.000005 -0.000084 -0.000001 0.002421 28 C -4.763251 -0.000000 -0.000004 0.000017 -0.000000 0.003609 29 C -0.062467 -0.000001 0.000006 -0.000002 0.000006 -0.026460 30 C -0.119706 -0.000004 -0.000081 0.001019 0.000008 0.000847 31 C 13.006604 -0.000000 -0.000000 -0.000000 0.000000 -0.000044 32 H -0.000000 0.665923 0.003375 -0.000082 -0.000199 0.000429 33 H -0.000000 0.003375 0.645935 -0.000791 0.000008 -0.000037 34 H -0.000000 -0.000082 -0.000791 0.774084 0.001726 -0.004657 35 H 0.000000 -0.000199 0.000008 0.001726 0.681211 -0.000106 36 H -0.000044 0.000429 -0.000037 -0.004657 -0.000106 0.924825 37 H 0.003514 -0.000000 0.000204 -0.000446 -0.000001 -0.003303 38 H 0.014938 0.000000 -0.000012 0.000002 -0.000000 0.001506 39 H -0.054680 -0.000000 0.000000 -0.000000 0.000000 -0.000116 40 H -0.023733 0.000000 0.000000 -0.000003 0.000000 0.000324 41 H 0.013097 -0.000001 -0.000026 0.000211 -0.000003 -0.012022 42 H 0.000012 -0.001913 0.009108 0.005624 -0.000000 -0.047688 43 H 0.000004 0.000934 -0.012629 -0.005676 0.000005 0.004489 37 38 39 40 41 42 1 S -0.248695 0.014978 -0.000172 -0.000547 0.008380 0.009214 2 F 0.000000 -0.000000 0.000000 0.000000 0.000001 0.000099 3 F -0.000014 0.000005 -0.000000 0.000003 -0.000004 -0.020788 4 O 0.003918 -0.000347 0.000005 0.000005 -0.000319 0.009242 5 H 0.001649 -0.000050 0.000003 0.000001 -0.000326 -0.003186 6 N -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.004308 7 N 0.000052 -0.000004 0.000000 -0.000000 0.000054 0.022281 8 N 0.000093 -0.000013 0.000000 -0.000001 0.000108 0.010619 9 N 0.012303 0.004013 -0.000280 0.001203 -0.029507 0.000895 10 N 0.000009 -0.000056 -0.004925 -0.004405 -0.000331 -0.000000 11 C -0.000012 0.000001 -0.000000 0.000000 0.000001 0.003337 12 C -0.000057 -0.000022 0.000000 0.000001 -0.000087 -0.024683 13 C -0.002921 0.001107 -0.000028 0.000091 -0.004527 0.054376 14 C 0.037830 -0.015074 0.000682 0.001597 -0.025427 -0.122124 15 C 0.001249 -0.000605 0.000020 0.000319 -0.008437 -0.231728 16 C 0.003099 -0.000461 0.000012 0.000020 0.000219 0.018771 17 C 0.000569 -0.000110 0.000003 0.000025 -0.000721 -0.004102 18 C 0.000111 0.000004 -0.000001 -0.000014 0.000111 0.011592 19 C -0.000015 -0.000067 0.000003 -0.000053 0.001801 -0.013210 20 C -0.000086 0.000135 -0.000016 -0.000328 0.006357 0.111904 21 C 0.013155 -0.000685 0.000356 0.002498 -0.022011 0.223049 22 C 0.143262 -0.143243 0.012847 0.007864 0.017834 0.167791 23 C 0.695575 -0.153139 0.021654 0.005806 -0.017240 -0.004954 24 C -0.344644 0.034372 0.018113 0.005532 0.017273 0.031411 25 C -0.049502 -0.135971 0.071233 0.024057 -0.097150 -0.001357 26 C -0.069474 0.643512 -0.064167 -0.020124 0.023876 0.000064 27 C -0.021583 0.042556 0.388029 0.051650 -0.027127 -0.000288 28 C -0.005944 0.093540 -0.098547 -0.068237 0.020240 0.000051 29 C 0.040872 -0.112958 0.065456 0.430453 0.003296 0.000353 30 C -0.039395 0.079548 -0.045299 -0.098244 0.471795 0.001850 31 C 0.003514 0.014938 -0.054680 -0.023733 0.013097 0.000012 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.001913 33 H 0.000204 -0.000012 0.000000 0.000000 -0.000026 0.009108 34 H -0.000446 0.000002 -0.000000 -0.000003 0.000211 0.005624 35 H -0.000001 -0.000000 0.000000 0.000000 -0.000003 -0.000000 36 H -0.003303 0.001506 -0.000116 0.000324 -0.012022 -0.047688 37 H 0.839545 -0.060475 0.003936 0.000040 -0.003114 -0.000052 38 H -0.060475 0.741611 -0.025058 0.001068 0.000162 0.000028 39 H 0.003936 -0.025058 0.641634 -0.000161 0.001150 -0.000001 40 H 0.000040 0.001068 -0.000161 0.638361 -0.021508 -0.000013 41 H -0.003114 0.000162 0.001150 -0.021508 0.701773 0.000537 42 H -0.000052 0.000028 -0.000001 -0.000013 0.000537 0.779785 43 H 0.000620 0.000031 -0.000003 0.000011 -0.000352 -0.063596 43 1 S -0.025612 2 F -0.000110 3 F 0.003847 4 O 0.003168 5 H -0.005802 6 N -0.001850 7 N 0.012354 8 N -0.060126 9 N -0.002506 10 N 0.000000 11 C -0.010645 12 C 0.001919 13 C 0.534432 14 C -0.002972 15 C 0.021108 16 C -0.014933 17 C 0.004739 18 C -0.004543 19 C -0.000637 20 C -0.039589 21 C -0.022870 22 C -0.059800 23 C 0.031074 24 C -0.022482 25 C 0.000791 26 C 0.002912 27 C 0.000684 28 C -0.000023 29 C -0.000447 30 C -0.004270 31 C 0.000004 32 H 0.000934 33 H -0.012629 34 H -0.005676 35 H 0.000005 36 H 0.004489 37 H 0.000620 38 H 0.000031 39 H -0.000003 40 H 0.000011 41 H -0.000352 42 H -0.063596 43 H 0.646505 Mulliken charges: 1 1 S -0.638124 2 F -0.313896 3 F -0.292719 4 O -0.450279 5 H 0.319142 6 N -0.495205 7 N -0.353516 8 N 0.318474 9 N -0.155884 10 N -0.312816 11 C 0.304075 12 C 0.380072 13 C -0.345071 14 C 1.326211 15 C 1.424018 16 C -0.187650 17 C -0.313168 18 C 0.348559 19 C -0.784199 20 C -0.689706 21 C -0.434844 22 C 0.741007 23 C 0.969507 24 C -0.494163 25 C 0.831136 26 C -0.509639 27 C -0.503622 28 C 1.147444 29 C -0.363549 30 C -0.051507 31 C -0.823022 32 H -0.005699 33 H -0.006229 34 H -0.005126 35 H 0.056278 36 H 0.068397 37 H 0.048133 38 H -0.024766 39 H 0.068317 40 H 0.066441 41 H -0.018038 42 H 0.063382 43 H 0.091845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.638124 2 F -0.313896 3 F -0.292719 4 O -0.131137 6 N -0.495205 7 N -0.353516 8 N 0.318474 9 N -0.155884 10 N -0.312816 11 C 0.298376 12 C 0.373843 13 C -0.189844 14 C 1.326211 15 C 1.424018 16 C -0.192776 17 C -0.313168 18 C 0.404837 19 C -0.784199 20 C -0.689706 21 C -0.366446 22 C 0.741007 23 C 1.017640 24 C -0.494163 25 C 0.831136 26 C -0.534406 27 C -0.435305 28 C 1.147444 29 C -0.297108 30 C -0.069545 31 C -0.823022 Electronic spatial extent (au): = 101927.4098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2697 Y= -13.7153 Z= 11.5908 Tot= 18.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.9692 YY= -392.4061 ZZ= -126.8897 XY= -8.7416 XZ= 52.5859 YZ= -19.6232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 50.4525 YY= -157.9844 ZZ= 107.5320 XY= -8.7416 XZ= 52.5859 YZ= -19.6232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1165.5269 YYY= -6705.4494 ZZZ= -4710.2371 XYY= -606.2418 XXY= -1422.9582 XXZ= -1135.7106 XZZ= 202.8268 YZZ= -2053.7041 YYZ= -2103.9245 XYZ= 265.5157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7984.9985 YYYY= -94289.6988 ZZZZ= -108008.0674 XXXY= -8468.7463 XXXZ= -5390.6907 YYYX= -11596.6293 YYYZ= -40317.6845 ZZZX= 330.7344 ZZZY= -49814.4368 XXYY= -12788.2243 XXZZ= -12330.1006 YYZZ= -34958.5903 XXYZ= -9007.0354 YYXZ= -727.6004 ZZXY= 815.1304 N-N= 2.801599048525D+03 E-N=-9.713816490643D+03 KE= 1.747970145403D+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=acetonitrile)\\isavuconazole_2113413_APF_ace tonitrile_UV\\0,1\S,0,2.190622,5.354106,7.722202\F,0,-0.344631,7.42910 9,1.436368\F,0,2.935289,10.161327,4.81183\O,0,2.705977,5.928591,5.0372 51\H,0,1.759633,5.737543,4.981074\N,0,5.192518,6.072639,1.650329\N,0,4 .91921,8.139598,2.53021\N,0,4.746493,7.191477,3.479067\N,0,1.871256,7. 726626,8.747201\N,0,-0.085134,9.14583,15.957049\C,0,5.184443,7.418042, 1.456074\C,0,4.908888,5.969454,2.936383\C,0,4.399289,7.547564,4.832451 \C,0,2.894563,7.320995,5.129492\C,0,2.003235,8.103126,4.109755\C,0,1.1 88527,7.401929,3.214838\C,0,0.434562,8.117067,2.295694\C,0,0.418751,9. 513217,2.279195\C,0,1.253076,10.205479,3.141732\C,0,2.035532,9.495647, 4.013518\C,0,2.541456,7.843361,6.467348\C,0,2.191634,7.121818,7.591972 \C,0,1.765941,5.502187,9.344347\C,0,1.638476,6.84887,9.729041\C,0,1.27 1397,7.318899,11.074009\C,0,1.087258,6.426581,12.139269\C,0,0.73834,6. 892052,13.397488\C,0,0.568991,8.267557,13.606989\C,0,0.752913,9.169318 ,12.548701\C,0,1.101225,8.693363,11.295446\C,0,0.208369,8.751774,14.90 3172\H,0,5.385811,7.880667,0.499113\H,0,4.813289,5.058848,3.509631\H,0 ,1.163274,6.319335,3.177522\H,0,-0.28996,10.011557,1.617432\H,0,2.5511 69,8.921208,6.593092\H,0,1.619604,4.619117,9.951757\H,0,1.218441,5.359 17,11.999967\H,0,0.597947,6.196832,14.217702\H,0,0.621753,10.233151,12 .713738\H,0,1.24467,9.382798,10.471213\H,0,4.65437,8.595591,4.973355\H ,0,4.976533,6.932578,5.526981\\Version=ES64L-G16RevA.03\HF=-1753.94343 54\RMSD=2.223e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 14 hours 50 minutes 35.9 seconds. Elapsed time: 0 days 3 hours 42 minutes 53.6 seconds. File lengths (MBytes): RWF= 4560 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 06:03:57 2023.