Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_acetonitrile_UV.com Output=isavuconazole_2113413_CAM_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-116153.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= 116155. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_CAM_acetonitrile_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =acetonitrile) ---------------------------------------------------------------------- 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=-40/1,2,3,8; 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_CAM_acetonitrile_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.73301 5.27621 7.31907 F -1.12421 7.87842 3.77182 F 3.83415 9.71847 3.96091 O 3.13914 5.67743 4.87761 H 3.37632 5.42971 3.95794 N 5.31861 7.40652 0.96954 N 4.49509 6.00197 2.51904 N 4.99705 7.1131 3.11012 N 2.01697 7.54754 8.4718 N -0.44815 9.37419 15.43771 C 4.70825 6.22816 1.23713 C 5.47826 7.93643 2.16935 C 4.93406 7.26009 4.55495 C 3.53043 6.9873 5.05926 C 2.38082 8.04452 4.9205 C 1.04459 7.52027 4.56646 C 0.09086 8.34783 4.10547 C 0.28347 9.77836 4.19381 C 1.55893 10.21753 4.18259 C 2.5896 9.39588 4.38431 C 3.03959 7.61515 6.29136 C 2.29049 6.92791 7.36324 C 1.09002 5.48213 8.89555 C 1.33321 6.74367 9.35734 C 0.94261 7.29354 10.66863 C 0.24664 6.52243 11.60642 C -0.11318 7.05212 12.83259 C 0.22109 8.37418 13.14284 C 0.91608 9.15477 12.21517 C 1.27077 8.61433 10.99111 C -0.14929 8.92753 14.41251 H 4.41339 5.51901 0.47697 H 5.92509 8.89231 2.39908 H 0.83769 6.46669 4.69472 H -0.57933 10.39859 4.43061 H 3.64665 8.42031 6.69122 H 0.58045 4.66728 9.38723 H -0.02026 5.49619 11.38307 H -0.65213 6.44667 13.5519 H 1.17498 10.17934 12.4559 H 1.80905 9.2126 10.26711 H 5.27874 8.25671 4.81083 H 5.59541 6.52261 5.01621 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.733012 5.276209 7.319073 2 9 0 -1.124214 7.878417 3.771818 3 9 0 3.834148 9.718472 3.960912 4 8 0 3.139142 5.677425 4.877607 5 1 0 3.376321 5.429708 3.957937 6 7 0 5.318608 7.406522 0.969539 7 7 0 4.495086 6.001973 2.519035 8 7 0 4.997054 7.113098 3.110123 9 7 0 2.016971 7.547541 8.471805 10 7 0 -0.448151 9.374186 15.437711 11 6 0 4.708249 6.228165 1.237131 12 6 0 5.478257 7.936425 2.169351 13 6 0 4.934063 7.260089 4.554954 14 6 0 3.530432 6.987303 5.059257 15 6 0 2.380815 8.044516 4.920498 16 6 0 1.044593 7.520271 4.566458 17 6 0 0.090860 8.347832 4.105466 18 6 0 0.283465 9.778363 4.193812 19 6 0 1.558934 10.217531 4.182594 20 6 0 2.589599 9.395875 4.384310 21 6 0 3.039593 7.615151 6.291357 22 6 0 2.290494 6.927908 7.363243 23 6 0 1.090024 5.482128 8.895554 24 6 0 1.333207 6.743668 9.357344 25 6 0 0.942606 7.293540 10.668628 26 6 0 0.246638 6.522433 11.606416 27 6 0 -0.113183 7.052121 12.832587 28 6 0 0.221093 8.374178 13.142836 29 6 0 0.916079 9.154772 12.215169 30 6 0 1.270772 8.614327 10.991105 31 6 0 -0.149291 8.927530 14.412507 32 1 0 4.413394 5.519013 0.476974 33 1 0 5.925088 8.892315 2.399080 34 1 0 0.837687 6.466687 4.694723 35 1 0 -0.579331 10.398592 4.430609 36 1 0 3.646648 8.420314 6.691223 37 1 0 0.580446 4.667281 9.387231 38 1 0 -0.020258 5.496185 11.383071 39 1 0 -0.652126 6.446668 13.551897 40 1 0 1.174984 10.179344 12.455904 41 1 0 1.809047 9.212603 10.267109 42 1 0 5.278735 8.256705 4.810830 43 1 0 5.595411 6.522610 5.016213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245784 0.000000 3 F 5.951951 5.292156 0.000000 4 O 2.845862 4.923753 4.201598 0.000000 5 H 3.744498 5.126951 4.313132 0.981535 0.000000 6 N 7.596796 7.041691 4.061656 4.797170 4.075634 7 N 5.585351 6.055332 4.040818 2.739850 1.910383 8 N 5.634127 6.204311 2.977275 2.938876 2.485833 9 N 2.562884 5.662720 5.325714 4.204148 5.167983 10 N 9.352175 11.780808 12.254531 11.749490 12.726771 11 C 6.837271 6.570053 4.512791 4.002309 3.132786 12 C 6.900960 6.794401 3.014710 4.231925 3.728378 13 C 4.671495 6.139898 2.757960 2.414678 2.476547 14 C 3.356386 4.910938 2.959373 1.379088 1.913833 15 C 3.719722 3.692192 2.415597 2.485964 2.958847 16 C 3.617544 2.337401 3.602831 2.807139 3.190252 17 C 4.739072 1.344647 3.988954 4.125445 4.396756 18 C 5.669024 2.401965 3.558817 5.043824 5.341554 19 C 5.855294 3.583221 2.339829 4.857228 5.126072 20 C 5.130129 4.058353 1.353601 3.791070 4.065859 21 C 2.869495 4.873877 3.238248 2.400704 3.214716 22 C 1.743802 5.045992 4.663258 2.909003 3.875530 23 C 1.714972 6.074349 7.058861 4.514524 5.441504 24 C 2.543193 6.206825 6.650236 4.946344 5.920676 25 C 3.989221 7.223560 7.696412 6.400978 7.377683 26 C 4.705708 8.068386 9.029874 7.372753 8.335958 27 C 6.079567 9.154370 10.069631 8.703397 9.673070 28 C 6.767535 9.480064 9.958364 9.170687 10.148287 29 C 6.299396 8.779639 8.773006 8.418656 9.386734 30 C 4.984026 7.641703 7.563970 7.034988 8.002536 31 C 8.197074 10.736637 11.212904 10.596759 11.574227 32 H 7.352396 6.862061 5.487149 4.584145 3.633263 33 H 7.406487 7.252934 2.737496 4.923425 4.573390 34 H 3.017625 2.587236 4.482339 2.439893 2.839514 35 H 6.318937 2.661238 4.490209 6.026298 6.368706 36 H 3.733844 5.619404 3.029021 3.327192 4.060499 37 H 2.444684 6.689553 8.096051 5.282426 6.154303 38 H 4.431526 8.051392 9.368703 7.234343 8.165402 39 H 6.775467 9.895591 11.082344 9.497829 10.454983 40 H 7.123143 9.273291 8.913386 9.030824 9.981000 41 H 4.918526 7.250716 6.642670 6.581289 7.521456 42 H 5.267522 6.497723 2.223950 3.351866 3.512623 43 H 4.666348 6.967072 3.798584 2.601309 2.690491 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184398 1.354974 0.000000 9 N 8.197847 6.630634 6.149575 0.000000 10 N 15.698892 14.237261 13.664999 7.611656 0.000000 11 C 1.353761 1.319045 2.091558 7.830979 15.431863 12 C 1.321300 2.197956 1.339580 7.200879 14.602700 13 C 3.608950 2.433212 1.453654 4.892216 12.323637 14 C 4.483203 2.890356 2.442525 3.774906 11.368317 15 C 4.964649 3.795938 3.315072 3.604324 10.971911 16 C 5.587304 4.289880 4.231861 4.024674 11.128766 17 C 6.168424 5.236127 5.156163 4.838934 11.391388 18 C 6.432280 5.899470 5.522313 5.126679 11.274923 19 C 5.688642 5.399939 4.754826 5.073064 11.463738 20 C 4.802674 4.316098 3.553936 4.522373 11.463249 21 C 5.793029 4.353299 3.768814 2.409290 9.945570 22 C 7.090698 5.402216 5.044680 1.299103 8.870259 23 C 9.187270 7.247391 7.169111 2.303199 7.766203 24 C 9.310106 7.570341 7.251760 1.377652 6.860301 25 C 10.641169 8.983547 8.579167 2.458619 5.385856 26 C 11.817345 10.044933 9.752042 3.743088 4.826391 27 C 13.052274 11.344968 10.983831 4.878465 3.505832 28 C 13.232920 11.694423 11.182820 5.072183 2.591207 29 C 12.202575 10.805760 10.184530 4.219944 3.506286 30 C 10.875457 9.433799 8.845832 2.835792 4.827462 31 C 14.591942 13.099000 12.550734 6.472171 1.157524 32 H 2.150517 2.099985 3.132928 8.589243 16.196315 33 H 2.149183 3.226976 2.128953 7.345732 14.520891 34 H 5.902452 4.280905 4.497681 4.101866 11.203514 35 H 7.464394 6.980980 6.605621 5.585744 11.055447 36 H 6.046560 4.896465 4.044340 2.566720 9.704551 37 H 10.040476 8.017352 8.055466 3.346268 7.734421 38 H 11.857256 9.960687 9.809663 4.102905 5.626908 39 H 13.960183 12.182594 11.890669 5.843230 3.488304 40 H 12.521771 11.278957 10.552427 4.848543 3.489129 41 H 10.100681 8.806566 8.111335 2.457393 5.644128 42 H 3.934453 3.309116 2.068716 4.954266 12.123390 43 H 4.151324 2.778071 2.083239 5.079058 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092869 0.000000 13 C 3.481926 2.538637 0.000000 14 C 4.070896 3.611982 1.516217 0.000000 15 C 4.720516 4.144230 2.695927 1.567984 0.000000 16 C 5.116281 5.057339 3.898180 2.589653 1.478400 17 C 5.834434 5.739499 4.984159 3.819871 2.449525 18 C 6.397232 5.871715 5.300961 4.368273 2.816589 19 C 5.874434 4.961621 4.502956 3.884548 2.437619 20 C 4.942449 3.921783 3.176037 2.672441 1.468761 21 C 5.500304 4.800128 2.594259 1.467374 1.580379 22 C 6.623023 6.177010 3.871084 2.617122 2.687373 23 C 8.502915 8.397736 6.064535 4.789396 4.902351 24 C 8.808775 8.382801 6.024600 4.833292 4.740811 25 C 10.211181 9.655213 7.301360 6.185117 5.972722 26 C 11.292238 10.882436 8.499365 7.339257 7.181431 27 C 12.584900 12.072729 9.697275 8.585149 8.355000 28 C 12.902936 12.175663 9.859259 8.844173 8.507639 29 C 11.977600 11.100284 8.855107 7.920848 7.522655 30 C 10.613672 9.797236 7.528459 6.552869 6.197512 31 C 14.299399 13.510975 11.215712 10.236607 9.863031 32 H 1.080590 3.137189 4.464567 4.892118 5.500404 33 H 3.150955 1.079888 2.879945 4.054626 4.431499 34 H 5.195487 5.483842 4.174844 2.766731 2.218505 35 H 7.453138 6.918810 6.345327 5.377940 3.813677 36 H 5.973243 4.902680 2.750855 2.174934 2.208851 37 H 9.268185 9.315237 7.001967 5.728549 5.882070 38 H 11.217605 11.003685 8.618575 7.404151 7.350102 39 H 13.432603 13.013967 10.621306 9.482142 9.287244 40 H 12.407927 11.373742 9.223759 8.393310 7.924258 41 H 9.942472 8.981393 6.797555 5.919193 5.502508 42 H 4.148705 2.668295 1.085134 2.174778 2.907747 43 H 3.892970 3.180758 1.092711 2.117057 3.557947 16 17 18 19 20 16 C 0.000000 17 C 1.344239 0.000000 18 C 2.411879 1.446140 0.000000 19 C 2.772564 2.378437 1.349005 0.000000 20 C 2.436824 2.723939 2.345387 1.333446 0.000000 21 C 2.638997 3.742989 4.083555 3.662187 2.647697 22 C 3.118520 4.179436 4.711534 4.633932 3.879996 23 C 4.785098 5.670585 6.419856 6.697455 6.157716 24 C 4.861995 5.630186 6.080575 6.236723 5.774408 25 C 6.107232 6.701649 6.966495 7.141304 6.828254 26 C 7.154958 7.721438 8.096242 8.395773 8.118186 27 C 8.359934 8.825143 9.067423 9.361526 9.174508 28 C 8.658035 9.038347 9.058734 9.245199 9.130469 29 C 7.822461 8.191424 8.070392 8.128037 8.011314 30 C 6.521059 6.991083 6.966559 7.000652 6.782320 31 C 10.017506 10.326123 10.263183 10.451471 10.406037 32 H 5.663721 6.312881 7.000947 6.629904 5.798583 33 H 5.513553 6.102985 5.986155 4.899022 3.914102 34 H 1.081342 2.108004 3.394889 3.853739 3.427199 35 H 3.307615 2.181855 1.088657 2.160202 3.324109 36 H 3.477843 4.397161 4.403676 3.725823 2.718625 37 H 5.620928 6.456252 7.292665 7.671438 7.171159 38 H 7.190066 7.817146 8.373455 8.753961 8.426244 39 H 9.207040 9.664446 9.977438 10.338860 10.161262 40 H 8.326526 8.617400 8.319721 8.282302 8.231986 41 H 5.995482 6.454908 6.287481 6.172014 5.937186 42 H 4.304650 5.236400 5.258220 4.251640 2.951454 43 H 4.680550 5.870347 6.284349 5.535387 4.205931 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615455 2.219635 1.365237 0.000000 25 C 4.864287 3.588323 2.539043 1.474583 0.000000 26 C 6.102826 4.727185 3.023625 2.507569 1.399437 27 C 7.283179 5.975518 4.405997 3.776837 2.419854 28 C 7.447337 6.306965 5.211372 4.269111 2.794649 29 C 6.478526 5.512633 4.953626 3.762258 2.420057 30 C 5.120030 4.128586 3.772887 2.484439 1.398629 31 C 8.822947 7.722899 6.621440 5.702782 4.228332 32 H 6.331522 7.342506 9.050892 9.478834 10.911697 33 H 5.010694 6.458489 8.787001 8.609268 9.786043 34 H 2.952389 3.073170 4.322038 4.697052 6.031769 35 H 4.930166 5.374187 6.847927 6.425651 7.132357 36 H 1.084756 2.125568 4.475303 3.907858 4.939758 37 H 4.931711 3.482991 1.079533 2.208829 2.944550 38 H 6.307001 4.852672 2.724090 2.737088 2.160560 39 H 8.228583 6.869501 5.064282 4.650165 3.402000 40 H 6.932063 6.144216 5.894671 4.629252 3.402384 41 H 4.457881 3.726132 4.039134 2.673899 2.143535 42 H 2.759947 4.148505 6.475226 6.207033 7.351428 43 H 3.058078 4.073732 6.035760 6.087747 7.361571 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406283 1.398510 0.000000 29 C 2.783512 2.421100 1.397461 0.000000 30 C 2.409041 2.783321 2.406126 1.384276 0.000000 31 C 3.716907 2.452470 1.433683 2.452539 3.717616 32 H 11.926156 13.247698 13.643732 12.776352 11.401929 33 H 11.074122 12.194470 12.175070 11.023369 9.775624 34 H 6.937143 8.214117 8.682703 7.986805 6.666659 35 H 8.197502 9.055904 8.980080 8.023884 7.046034 36 H 6.270657 7.329709 7.304784 6.205595 4.916443 37 H 2.911666 4.247242 5.289120 5.314834 4.316032 38 H 1.083652 2.128537 3.381992 3.867088 3.397529 39 H 2.144391 1.083716 2.155258 3.402930 3.867032 40 H 3.867358 3.403056 2.154161 1.083851 2.145714 41 H 3.387016 3.865789 3.390333 2.143752 1.082518 42 H 8.631899 9.740246 9.747608 8.640806 7.374785 43 H 8.487647 9.693510 9.917338 8.980501 7.666624 31 32 33 34 35 31 C 0.000000 32 H 15.054407 0.000000 33 H 13.461863 4.166399 0.000000 34 H 10.072994 5.610096 6.085663 0.000000 35 H 10.098873 8.023018 6.978785 4.187789 0.000000 36 H 8.618854 6.900894 4.882271 3.961431 5.184868 37 H 6.628396 9.737023 9.759629 5.032263 7.665580 38 H 4.579111 11.772882 11.295704 6.812631 8.525426 39 H 2.673606 14.052532 13.176732 8.981619 9.940870 40 H 2.673768 13.255216 11.196412 8.610083 8.217728 41 H 4.593548 10.782948 8.885396 6.287693 6.416826 42 H 11.050144 5.198661 2.576492 4.789630 6.248935 43 H 11.272781 4.796776 3.545924 4.768901 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.634016 2.243057 0.000000 39 H 8.333282 4.693601 2.450812 0.000000 40 H 6.514204 6.336645 4.950914 4.297953 0.000000 41 H 4.097738 4.789948 4.289929 4.949505 2.475368 42 H 2.495266 7.476719 8.882238 10.717164 8.887321 43 H 3.194466 6.906368 8.551384 10.578062 9.394726 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010316 1.774698 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): 0.3202119 0.0637647 0.0616383 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 2859.4097356523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 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= 1.07D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2439 2413. Error on total polarization charges = 0.02408 SCF Done: E(RCAM-B3LYP) = -1754.54814388 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0028 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 0.16888822D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2439 2413. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 17 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 5 New state 9 was old state 10 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 7 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 152 NMult 146 NNew 6 *********************************************************************** 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 0.0692 -0.9449 0.5988 1.2562 0.0784 2 0.3903 0.5775 -0.2765 0.5623 0.0479 3 0.1996 -0.7103 0.9653 1.4763 0.1462 4 -0.4373 1.0231 2.3417 6.7213 0.7305 5 1.0804 -0.7480 -0.2302 1.7799 0.2063 6 0.0385 0.3778 -0.5179 0.4124 0.0493 7 -0.0754 -0.1252 1.0539 1.1320 0.1420 8 -0.3124 0.2165 0.9254 1.0008 0.1287 9 0.0547 -0.0364 0.1325 0.0219 0.0028 10 0.1549 -0.1155 -0.6446 0.4528 0.0598 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0066 0.0883 -0.0564 0.0110 0.0785 2 -0.0498 -0.0745 0.0352 0.0093 0.0484 3 -0.0298 0.1059 -0.1430 0.0326 0.1461 4 0.0710 -0.1668 -0.3812 0.1782 0.7288 5 -0.1878 0.1301 0.0394 0.0537 0.2060 6 -0.0065 -0.0676 0.0925 0.0132 0.0489 7 0.0146 0.0248 -0.1986 0.0403 0.1427 8 0.0604 -0.0410 -0.1785 0.0372 0.1286 9 -0.0103 0.0066 -0.0258 0.0008 0.0028 10 -0.0305 0.0232 0.1274 0.0177 0.0596 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6967 0.3049 0.1910 2 0.8066 -0.3615 1.3658 3 -3.2225 0.7455 1.2503 4 -1.7893 2.4735 -1.1960 5 -1.3662 -2.0682 3.5348 6 2.0703 -0.6718 -0.4362 7 -2.0633 1.2718 0.9510 8 -1.8798 1.5427 -1.9726 9 0.0252 0.2367 0.0270 10 1.5802 -1.3157 0.0689 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1796 3.1235 -1.4937 0.2033 -0.1885 -0.1503 2 -0.3084 -2.4628 0.9041 -1.1437 -0.2867 -0.0004 3 -0.0975 2.9055 -3.8824 -0.2411 -0.4705 -0.9654 4 0.1770 -4.3102 -15.4808 0.7429 1.1917 -9.0088 5 -1.3822 3.9885 1.9619 -2.5005 -1.6831 1.7641 6 0.0851 -1.9797 3.3932 -0.2220 -0.3573 0.3886 7 0.2043 0.5481 -6.7026 0.3196 -0.1545 -3.3085 8 0.7661 -1.7566 -5.3034 0.7536 0.2445 -3.5188 9 -0.0746 0.3288 -0.8300 -0.1561 -0.0465 -0.1338 10 -0.1867 0.4171 4.3184 -0.1574 -0.2968 1.7341 <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 80.4856 48.5096 77.2488 68.7480 81.38 2 37.0589 133.3888 22.4281 64.2920 77.15 3 -37.0128 -210.7198 229.4310 -6.1005 90.35 4 -89.0361 -59.0321 -214.7585 -120.9423 93.46 5 -19.0408 331.5197 202.9853 171.8214 82.72 6 -78.1466 -70.7696 115.3006 -11.2052 91.92 7 -407.8111 -382.7052 86.0511 -234.8217 111.03 8 301.2948 294.0399 47.2172 214.1840 73.13 9 9.4457 -6.5375 -0.6932 0.7383 84.88 10 -62.4163 -129.2540 -58.5078 -83.3927 104.82 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 83.0439 203.7355 -80.8778 68.6339 2 -222.6289 147.6426 267.0703 64.0280 3 454.9475 374.4730 -853.4939 -8.0245 4 -553.3161 -1789.4657 1980.5493 -120.7442 5 1043.8443 -1094.0832 575.4138 175.0583 6 -56.3530 179.4748 -159.7337 -12.2040 7 -110.0273 112.6121 -708.7460 -235.3870 8 -415.2206 -236.1345 1290.9108 213.1852 9 -0.9736 6.1005 -2.5312 0.8652 10 -173.0460 -107.4327 31.4087 -83.0233 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0005 -0.0834 -0.0338 0.1176 0.0784 2 -0.0194 -0.0430 -0.0097 0.0722 0.0482 3 -0.0059 -0.0752 -0.1381 0.2192 0.1462 4 -0.0310 -0.1707 -0.8928 1.0945 0.7296 5 -0.2029 -0.0973 -0.0091 0.3093 0.2062 6 -0.0003 -0.0255 -0.0479 0.0737 0.0491 7 -0.0011 -0.0031 -0.2093 0.2135 0.1424 8 -0.0189 -0.0089 -0.1652 0.1930 0.1286 9 -0.0006 -0.0002 -0.0034 0.0042 0.0028 10 -0.0047 -0.0027 -0.0821 0.0895 0.0597 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5462 eV 486.93 nm f=0.0784 =0.000 106 ->109 0.17729 107 ->109 -0.39556 108 ->109 0.54567 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.45457209 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 3.4780 eV 356.48 nm f=0.0479 =0.000 106 ->109 0.65759 107 ->109 0.19703 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0416 eV 306.77 nm f=0.1462 =0.000 104 ->109 0.22341 106 ->109 -0.13393 107 ->109 0.47511 108 ->109 0.40807 108 ->111 0.10402 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4361 eV 279.49 nm f=0.7305 =0.000 107 ->110 0.41950 108 ->110 0.54098 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7314 eV 262.04 nm f=0.2063 =0.000 100 ->109 0.20809 102 ->109 -0.30292 103 ->109 -0.22883 104 ->109 0.43335 107 ->109 -0.16666 108 ->111 -0.14276 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.8831 eV 253.90 nm f=0.0493 =0.000 105 ->110 0.45366 107 ->111 -0.24160 107 ->113 0.18066 108 ->111 -0.32585 108 ->113 0.14241 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1220 eV 242.06 nm f=0.1420 =0.000 105 ->110 0.26858 107 ->109 -0.10105 108 ->111 0.45375 108 ->113 0.25910 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2493 eV 236.19 nm f=0.1287 =0.000 97 ->109 -0.11510 102 ->109 0.20259 103 ->109 0.10001 107 ->110 0.11933 107 ->111 0.12210 107 ->112 -0.10895 107 ->116 -0.12042 107 ->117 0.13870 107 ->120 -0.17898 107 ->122 -0.12766 108 ->111 0.13716 108 ->112 0.14475 108 ->116 0.16801 108 ->117 -0.16341 108 ->120 0.23174 108 ->122 0.14944 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3105 eV 233.47 nm f=0.0028 =0.000 100 ->109 0.17946 101 ->109 0.31303 101 ->110 -0.10818 101 ->111 0.22978 101 ->113 0.11461 102 ->109 0.27696 102 ->111 0.13897 103 ->109 0.21016 104 ->109 0.19286 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3864 eV 230.18 nm f=0.0598 =0.000 101 ->109 0.30091 101 ->110 -0.12235 101 ->111 0.17571 102 ->109 -0.18361 103 ->109 -0.18100 104 ->109 -0.23575 104 ->110 0.11956 105 ->109 0.12394 107 ->110 -0.21268 107 ->111 0.21110 107 ->113 0.11501 108 ->110 0.15463 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97095 -24.78757 -24.78082 -19.23091 -14.49632 Alpha occ. eigenvalues -- -14.43616 -14.40487 -14.40161 -14.39787 -10.36613 Alpha occ. eigenvalues -- -10.36534 -10.35151 -10.33823 -10.33130 -10.31940 Alpha occ. eigenvalues -- -10.31685 -10.31332 -10.31047 -10.30458 -10.30147 Alpha occ. eigenvalues -- -10.30035 -10.29462 -10.28916 -10.28663 -10.28125 Alpha occ. eigenvalues -- -10.27740 -10.27675 -10.26899 -10.26500 -10.24309 Alpha occ. eigenvalues -- -8.05889 -6.02269 -6.01871 -6.01602 -1.33316 Alpha occ. eigenvalues -- -1.32773 -1.19497 -1.16107 -1.07537 -1.01418 Alpha occ. eigenvalues -- -1.01075 -1.00277 -0.97430 -0.95404 -0.94233 Alpha occ. eigenvalues -- -0.90125 -0.89823 -0.85667 -0.85626 -0.84871 Alpha occ. eigenvalues -- -0.84181 -0.81125 -0.75088 -0.73459 -0.72897 Alpha occ. eigenvalues -- -0.71656 -0.71154 -0.70840 -0.69695 -0.66601 Alpha occ. eigenvalues -- -0.65475 -0.64517 -0.64460 -0.63927 -0.62085 Alpha occ. eigenvalues -- -0.61946 -0.60337 -0.59929 -0.57832 -0.57277 Alpha occ. eigenvalues -- -0.57063 -0.56020 -0.55741 -0.54638 -0.54309 Alpha occ. eigenvalues -- -0.53389 -0.52904 -0.51978 -0.51707 -0.51639 Alpha occ. eigenvalues -- -0.51276 -0.50153 -0.49709 -0.48811 -0.48580 Alpha occ. eigenvalues -- -0.47988 -0.47329 -0.46406 -0.45887 -0.45567 Alpha occ. eigenvalues -- -0.44878 -0.44298 -0.43391 -0.43223 -0.41490 Alpha occ. eigenvalues -- -0.40897 -0.40228 -0.37705 -0.37413 -0.36653 Alpha occ. eigenvalues -- -0.36376 -0.35652 -0.35145 -0.34440 -0.33608 Alpha occ. eigenvalues -- -0.32266 -0.29772 -0.28319 Alpha virt. eigenvalues -- -0.07429 -0.03647 -0.00401 0.01115 0.01613 Alpha virt. eigenvalues -- 0.01837 0.02343 0.02528 0.02685 0.03075 Alpha virt. eigenvalues -- 0.03488 0.04103 0.04361 0.04552 0.04722 Alpha virt. eigenvalues -- 0.05122 0.05501 0.05767 0.06005 0.06355 Alpha virt. eigenvalues -- 0.06477 0.06542 0.06731 0.07250 0.07592 Alpha virt. eigenvalues -- 0.07695 0.08054 0.08361 0.08602 0.08760 Alpha virt. eigenvalues -- 0.08930 0.09414 0.09612 0.09986 0.10250 Alpha virt. eigenvalues -- 0.10824 0.10929 0.11208 0.11297 0.11501 Alpha virt. eigenvalues -- 0.12088 0.12447 0.12602 0.12876 0.13025 Alpha virt. eigenvalues -- 0.13200 0.13396 0.13530 0.13662 0.13744 Alpha virt. eigenvalues -- 0.14175 0.14392 0.14604 0.14680 0.15049 Alpha virt. eigenvalues -- 0.15444 0.15583 0.15652 0.15936 0.16069 Alpha virt. eigenvalues -- 0.16392 0.16677 0.16799 0.17077 0.17181 Alpha virt. eigenvalues -- 0.17447 0.17581 0.17656 0.17990 0.18240 Alpha virt. eigenvalues -- 0.18604 0.18763 0.19013 0.19252 0.19435 Alpha virt. eigenvalues -- 0.19655 0.19811 0.20261 0.20530 0.20761 Alpha virt. eigenvalues -- 0.20870 0.21110 0.21219 0.21857 0.22031 Alpha virt. eigenvalues -- 0.22335 0.22603 0.22677 0.23212 0.23508 Alpha virt. eigenvalues -- 0.23781 0.24045 0.24323 0.24438 0.24683 Alpha virt. eigenvalues -- 0.24818 0.25181 0.25356 0.25601 0.25883 Alpha virt. eigenvalues -- 0.26234 0.26243 0.26467 0.26584 0.26948 Alpha virt. eigenvalues -- 0.26981 0.27680 0.27825 0.28105 0.28185 Alpha virt. eigenvalues -- 0.28536 0.28719 0.29300 0.29465 0.29680 Alpha virt. eigenvalues -- 0.29771 0.30189 0.30313 0.30582 0.30654 Alpha virt. eigenvalues -- 0.30796 0.31066 0.31387 0.31450 0.31599 Alpha virt. eigenvalues -- 0.31767 0.32208 0.32587 0.32947 0.32954 Alpha virt. eigenvalues -- 0.33120 0.33410 0.33817 0.34001 0.34142 Alpha virt. eigenvalues -- 0.34412 0.34716 0.34807 0.35111 0.35348 Alpha virt. eigenvalues -- 0.35715 0.35994 0.36427 0.36719 0.36904 Alpha virt. eigenvalues -- 0.37202 0.37446 0.37743 0.37824 0.38368 Alpha virt. eigenvalues -- 0.38765 0.39142 0.39282 0.39603 0.39980 Alpha virt. eigenvalues -- 0.40606 0.40880 0.41135 0.41411 0.41583 Alpha virt. eigenvalues -- 0.41920 0.42609 0.43145 0.43380 0.43551 Alpha virt. eigenvalues -- 0.43916 0.44037 0.44773 0.44872 0.45238 Alpha virt. eigenvalues -- 0.45644 0.45922 0.46255 0.46809 0.47151 Alpha virt. eigenvalues -- 0.47730 0.48075 0.48556 0.48625 0.49334 Alpha virt. eigenvalues -- 0.49719 0.49778 0.50156 0.50781 0.50860 Alpha virt. eigenvalues -- 0.51352 0.51523 0.51844 0.52363 0.52868 Alpha virt. eigenvalues -- 0.53072 0.53665 0.54052 0.54376 0.54595 Alpha virt. eigenvalues -- 0.55212 0.55674 0.55967 0.56654 0.57232 Alpha virt. eigenvalues -- 0.57722 0.57824 0.58327 0.58730 0.58793 Alpha virt. eigenvalues -- 0.59263 0.59835 0.60085 0.60377 0.60686 Alpha virt. eigenvalues -- 0.61110 0.61640 0.61765 0.62290 0.62564 Alpha virt. eigenvalues -- 0.62925 0.63348 0.63411 0.63919 0.64061 Alpha virt. eigenvalues -- 0.64120 0.64497 0.64702 0.65250 0.65725 Alpha virt. eigenvalues -- 0.66381 0.66530 0.67143 0.67476 0.67710 Alpha virt. eigenvalues -- 0.68143 0.68368 0.68977 0.69681 0.69963 Alpha virt. eigenvalues -- 0.70050 0.70568 0.71020 0.71250 0.71579 Alpha virt. eigenvalues -- 0.72225 0.72644 0.72832 0.73019 0.73372 Alpha virt. eigenvalues -- 0.73521 0.73767 0.74380 0.74436 0.74840 Alpha virt. eigenvalues -- 0.75732 0.75922 0.76158 0.76373 0.76618 Alpha virt. eigenvalues -- 0.77063 0.77816 0.77877 0.78079 0.78191 Alpha virt. eigenvalues -- 0.78742 0.79073 0.79346 0.79550 0.80019 Alpha virt. eigenvalues -- 0.80219 0.80318 0.80809 0.81052 0.81800 Alpha virt. eigenvalues -- 0.82006 0.82466 0.82575 0.82864 0.83120 Alpha virt. eigenvalues -- 0.83610 0.83880 0.84227 0.84380 0.84446 Alpha virt. eigenvalues -- 0.85306 0.85728 0.85956 0.86291 0.87085 Alpha virt. eigenvalues -- 0.87243 0.87524 0.88071 0.88250 0.88666 Alpha virt. eigenvalues -- 0.88893 0.89612 0.89980 0.90294 0.90724 Alpha virt. eigenvalues -- 0.90982 0.91476 0.91790 0.91933 0.92365 Alpha virt. eigenvalues -- 0.92737 0.92977 0.93799 0.93985 0.94199 Alpha virt. eigenvalues -- 0.94380 0.94836 0.95364 0.95533 0.95971 Alpha virt. eigenvalues -- 0.96388 0.96537 0.97151 0.97341 0.97719 Alpha virt. eigenvalues -- 0.98382 0.98814 0.99238 0.99472 0.99844 Alpha virt. eigenvalues -- 1.00242 1.00361 1.00613 1.01166 1.01505 Alpha virt. eigenvalues -- 1.02498 1.02825 1.03305 1.03583 1.04367 Alpha virt. eigenvalues -- 1.04488 1.05098 1.05506 1.06295 1.06776 Alpha virt. eigenvalues -- 1.06932 1.07061 1.07838 1.08107 1.08860 Alpha virt. eigenvalues -- 1.09482 1.09615 1.10266 1.11219 1.11484 Alpha virt. eigenvalues -- 1.11632 1.12775 1.13019 1.14231 1.14627 Alpha virt. eigenvalues -- 1.14972 1.15882 1.16154 1.16870 1.16941 Alpha virt. eigenvalues -- 1.17405 1.17786 1.18117 1.18352 1.19784 Alpha virt. eigenvalues -- 1.20105 1.20391 1.21069 1.22002 1.22497 Alpha virt. eigenvalues -- 1.23091 1.23809 1.23907 1.24446 1.25310 Alpha virt. eigenvalues -- 1.25633 1.26259 1.26984 1.27533 1.27982 Alpha virt. eigenvalues -- 1.28734 1.29328 1.29420 1.30314 1.31059 Alpha virt. eigenvalues -- 1.31286 1.32221 1.32637 1.32850 1.33353 Alpha virt. eigenvalues -- 1.33671 1.33870 1.34317 1.34994 1.35890 Alpha virt. eigenvalues -- 1.36337 1.36909 1.37430 1.37569 1.38591 Alpha virt. eigenvalues -- 1.39436 1.39684 1.41063 1.41495 1.41666 Alpha virt. eigenvalues -- 1.43015 1.43136 1.43727 1.44552 1.44942 Alpha virt. eigenvalues -- 1.45529 1.46637 1.46664 1.47414 1.48186 Alpha virt. eigenvalues -- 1.48790 1.49473 1.49567 1.50177 1.50603 Alpha virt. eigenvalues -- 1.51341 1.51519 1.52091 1.53318 1.53980 Alpha virt. eigenvalues -- 1.54467 1.55200 1.55484 1.56074 1.57283 Alpha virt. eigenvalues -- 1.57853 1.58433 1.58589 1.59259 1.59722 Alpha virt. eigenvalues -- 1.60347 1.60955 1.61164 1.62380 1.62768 Alpha virt. eigenvalues -- 1.63464 1.63802 1.64847 1.65250 1.65899 Alpha virt. eigenvalues -- 1.66554 1.67222 1.67929 1.68881 1.69549 Alpha virt. eigenvalues -- 1.70509 1.72539 1.73118 1.74105 1.74777 Alpha virt. eigenvalues -- 1.76495 1.76915 1.78092 1.78636 1.79883 Alpha virt. eigenvalues -- 1.80199 1.80659 1.81043 1.82345 1.82645 Alpha virt. eigenvalues -- 1.83439 1.84553 1.85225 1.86379 1.87069 Alpha virt. eigenvalues -- 1.87273 1.88319 1.89254 1.91035 1.92277 Alpha virt. eigenvalues -- 1.93102 1.94100 1.95061 1.95475 1.96630 Alpha virt. eigenvalues -- 1.98213 1.98572 1.99406 1.99884 2.03258 Alpha virt. eigenvalues -- 2.03383 2.04017 2.05198 2.06996 2.07736 Alpha virt. eigenvalues -- 2.08106 2.08683 2.10354 2.10679 2.10843 Alpha virt. eigenvalues -- 2.11660 2.12358 2.13515 2.15019 2.15862 Alpha virt. eigenvalues -- 2.16712 2.17354 2.18183 2.18986 2.20680 Alpha virt. eigenvalues -- 2.20898 2.22025 2.22544 2.24491 2.26262 Alpha virt. eigenvalues -- 2.27965 2.28887 2.30837 2.31877 2.32936 Alpha virt. eigenvalues -- 2.33520 2.34326 2.35648 2.36376 2.37377 Alpha virt. eigenvalues -- 2.38732 2.39585 2.41278 2.43122 2.44363 Alpha virt. eigenvalues -- 2.45878 2.47253 2.48116 2.48885 2.50300 Alpha virt. eigenvalues -- 2.50902 2.52737 2.53887 2.54252 2.56662 Alpha virt. eigenvalues -- 2.57464 2.59044 2.59592 2.61050 2.61709 Alpha virt. eigenvalues -- 2.62573 2.62837 2.64705 2.67578 2.69799 Alpha virt. eigenvalues -- 2.71210 2.71425 2.71875 2.72122 2.76984 Alpha virt. eigenvalues -- 2.78673 2.80842 2.81525 2.82827 2.83287 Alpha virt. eigenvalues -- 2.85935 2.86811 2.88200 2.88718 2.90385 Alpha virt. eigenvalues -- 2.91036 2.91631 2.92199 2.93356 2.94795 Alpha virt. eigenvalues -- 2.95598 2.96609 2.96896 2.97618 2.98178 Alpha virt. eigenvalues -- 2.99848 3.00555 3.00581 3.01808 3.02430 Alpha virt. eigenvalues -- 3.03447 3.03834 3.04602 3.05780 3.07135 Alpha virt. eigenvalues -- 3.08900 3.09311 3.11476 3.12365 3.13310 Alpha virt. eigenvalues -- 3.14320 3.15645 3.16794 3.18313 3.18562 Alpha virt. eigenvalues -- 3.20074 3.21040 3.21364 3.21658 3.22492 Alpha virt. eigenvalues -- 3.23895 3.24416 3.25801 3.27121 3.28884 Alpha virt. eigenvalues -- 3.29521 3.30399 3.31277 3.31966 3.33117 Alpha virt. eigenvalues -- 3.33989 3.34227 3.35492 3.35749 3.37633 Alpha virt. eigenvalues -- 3.38136 3.38414 3.39658 3.40147 3.40410 Alpha virt. eigenvalues -- 3.41147 3.42101 3.42671 3.43415 3.44003 Alpha virt. eigenvalues -- 3.44564 3.45778 3.46514 3.46703 3.47647 Alpha virt. eigenvalues -- 3.47896 3.47924 3.48383 3.48794 3.49504 Alpha virt. eigenvalues -- 3.51135 3.51321 3.51718 3.52222 3.52576 Alpha virt. eigenvalues -- 3.53297 3.53902 3.54989 3.55462 3.55798 Alpha virt. eigenvalues -- 3.56551 3.56727 3.57400 3.58343 3.59003 Alpha virt. eigenvalues -- 3.59992 3.61409 3.62142 3.62672 3.64285 Alpha virt. eigenvalues -- 3.64538 3.65340 3.65998 3.66425 3.67006 Alpha virt. eigenvalues -- 3.67184 3.67438 3.67820 3.68165 3.69936 Alpha virt. eigenvalues -- 3.70158 3.70626 3.72197 3.72581 3.73052 Alpha virt. eigenvalues -- 3.73263 3.73353 3.73888 3.74441 3.75412 Alpha virt. eigenvalues -- 3.75701 3.76387 3.76708 3.77313 3.77541 Alpha virt. eigenvalues -- 3.79403 3.81236 3.81278 3.81931 3.82595 Alpha virt. eigenvalues -- 3.83007 3.83754 3.84413 3.84884 3.86189 Alpha virt. eigenvalues -- 3.86907 3.88358 3.88703 3.90515 3.90915 Alpha virt. eigenvalues -- 3.91186 3.91866 3.93349 3.94687 3.94873 Alpha virt. eigenvalues -- 3.95681 3.96322 3.98346 3.98727 3.99376 Alpha virt. eigenvalues -- 4.00338 4.00544 4.02232 4.02966 4.03723 Alpha virt. eigenvalues -- 4.04068 4.05391 4.05782 4.06861 4.07478 Alpha virt. eigenvalues -- 4.08011 4.09299 4.10774 4.10977 4.12609 Alpha virt. eigenvalues -- 4.13667 4.14120 4.14779 4.16655 4.18418 Alpha virt. eigenvalues -- 4.20003 4.20452 4.21479 4.22481 4.24127 Alpha virt. eigenvalues -- 4.26916 4.27412 4.28656 4.32111 4.34431 Alpha virt. eigenvalues -- 4.36245 4.39085 4.44886 4.47889 4.51286 Alpha virt. eigenvalues -- 4.52873 4.57093 4.61323 4.64556 4.67200 Alpha virt. eigenvalues -- 4.69258 4.75420 4.75809 4.82024 4.84340 Alpha virt. eigenvalues -- 4.86940 4.88479 4.90505 4.91462 4.94010 Alpha virt. eigenvalues -- 5.01041 5.06449 5.07243 5.09242 5.09388 Alpha virt. eigenvalues -- 5.11436 5.12168 5.13369 5.14260 5.15963 Alpha virt. eigenvalues -- 5.16711 5.18945 5.19264 5.22015 5.24685 Alpha virt. eigenvalues -- 5.25941 5.27270 5.30299 5.32459 5.37180 Alpha virt. eigenvalues -- 5.37546 5.40884 5.41575 5.47032 5.53312 Alpha virt. eigenvalues -- 5.58572 5.62530 5.64101 5.70424 5.76395 Alpha virt. eigenvalues -- 5.82947 5.86473 6.02245 6.03327 6.42967 Alpha virt. eigenvalues -- 6.49914 6.54853 6.64904 6.82733 6.87465 Alpha virt. eigenvalues -- 7.02807 7.14012 7.18358 7.34358 7.53969 Alpha virt. eigenvalues -- 8.27547 8.33293 8.34728 8.35772 8.37535 Alpha virt. eigenvalues -- 8.40854 8.42180 8.42628 8.43016 8.47543 Alpha virt. eigenvalues -- 8.49456 8.50980 8.52542 8.54603 8.57198 Alpha virt. eigenvalues -- 8.58406 8.58669 8.59629 8.61997 8.63655 Alpha virt. eigenvalues -- 8.64158 8.65288 8.67123 8.70699 8.72906 Alpha virt. eigenvalues -- 8.74621 8.77597 8.78209 8.79357 8.81158 Alpha virt. eigenvalues -- 8.82293 8.85059 8.86712 8.87268 8.89051 Alpha virt. eigenvalues -- 8.90876 8.91272 8.96435 9.00304 9.05986 Alpha virt. eigenvalues -- 9.15690 9.20697 9.22778 9.29919 9.34671 Alpha virt. eigenvalues -- 9.35726 9.55881 9.61797 9.80406 9.82110 Alpha virt. eigenvalues -- 17.41654 17.82920 17.91290 23.72655 23.77428 Alpha virt. eigenvalues -- 23.91383 23.93609 24.00928 24.01660 24.06122 Alpha virt. eigenvalues -- 24.08044 24.08816 24.10244 24.14007 24.14517 Alpha virt. eigenvalues -- 24.16572 24.20828 24.24466 24.24608 24.25583 Alpha virt. eigenvalues -- 24.28178 24.31866 24.34645 24.38321 35.65502 Alpha virt. eigenvalues -- 35.67954 35.78146 35.80979 35.93749 50.16848 Alpha virt. eigenvalues -- 66.89845 66.92228 189.42262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 17.879568 -0.004291 0.000688 0.016224 0.000989 0.000387 2 F -0.004291 9.314947 0.000102 0.000219 0.000816 0.000010 3 F 0.000688 0.000102 9.263346 -0.004100 0.001069 -0.002728 4 O 0.016224 0.000219 -0.004100 8.410582 0.063245 -0.000780 5 H 0.000989 0.000816 0.001069 0.063245 0.481074 0.001774 6 N 0.000387 0.000010 -0.002728 -0.000780 0.001774 7.003844 7 N 0.005199 0.000236 -0.008255 -0.014861 -0.001443 -0.009903 8 N 0.011623 0.000236 -0.008073 0.033234 -0.045113 -0.006789 9 N -0.277164 0.000852 0.000178 0.012059 0.002453 0.000026 10 N 0.000037 -0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.002278 -0.000184 -0.003395 0.025195 -0.025989 0.286329 12 C -0.005052 0.000129 0.002730 -0.036985 0.030256 0.173965 13 C -0.081142 0.003627 0.000010 0.011753 -0.205788 -0.007947 14 C -0.537172 0.009662 0.087287 0.023270 0.004921 0.034312 15 C -0.116412 -0.018197 0.118041 0.010734 0.051964 0.023811 16 C -0.297771 -0.069140 0.037133 -0.093947 0.165041 0.013696 17 C -0.011755 0.349119 0.005218 0.060110 0.082992 -0.000785 18 C 0.063893 -0.185353 0.049006 0.003633 0.028069 0.002217 19 C -0.025570 -0.002861 -0.277202 0.003060 -0.032660 -0.011953 20 C 0.221569 -0.035529 0.239813 -0.008760 0.026889 -0.009598 21 C 0.136811 -0.011862 -0.178559 0.127980 -0.058618 -0.007277 22 C 0.025896 -0.011368 -0.037805 -0.104922 0.014678 -0.002533 23 C -2.008334 0.005296 -0.000794 0.021713 -0.004729 0.000071 24 C 1.444194 0.000415 -0.001738 0.028247 -0.012894 -0.000302 25 C 0.296822 0.000316 -0.000393 0.000562 -0.001472 -0.000000 26 C -0.287933 0.000103 -0.000028 -0.000676 -0.000949 -0.000001 27 C -0.066573 -0.000014 -0.000002 -0.000286 -0.000076 0.000000 28 C -0.039914 0.000012 0.000000 0.000021 -0.000042 0.000000 29 C -0.044355 0.000018 0.000044 0.000263 0.000082 0.000000 30 C 0.190923 0.000160 0.000450 0.000108 0.000290 -0.000000 31 C -0.013418 0.000000 -0.000000 0.000000 -0.000003 0.000000 32 H 0.000348 -0.000103 -0.000407 0.003804 -0.007885 -0.019948 33 H 0.000086 -0.000003 -0.001724 -0.001776 0.003039 -0.004379 34 H -0.042724 -0.031449 -0.000861 -0.062150 -0.026200 0.000132 35 H -0.000357 0.002413 -0.000872 0.000552 0.000274 0.000076 36 H 0.106927 -0.000046 0.033146 -0.000347 0.009918 0.000053 37 H -0.233660 0.000132 -0.000008 0.001041 0.001112 0.000004 38 H 0.019760 0.000008 0.000001 -0.000125 -0.000078 -0.000000 39 H -0.000113 -0.000000 -0.000000 0.000002 0.000002 0.000000 40 H 0.000268 -0.000001 -0.000001 0.000001 0.000002 0.000000 41 H 0.004317 0.000012 0.000011 -0.000194 -0.000162 -0.000002 42 H -0.007182 0.000004 -0.044891 0.012514 -0.008689 -0.006690 43 H 0.003824 -0.000017 -0.003872 0.021298 -0.005899 0.001644 7 8 9 10 11 12 1 S 0.005199 0.011623 -0.277164 0.000037 0.002278 -0.005052 2 F 0.000236 0.000236 0.000852 -0.000000 -0.000184 0.000129 3 F -0.008255 -0.008073 0.000178 0.000000 -0.003395 0.002730 4 O -0.014861 0.033234 0.012059 0.000000 0.025195 -0.036985 5 H -0.001443 -0.045113 0.002453 0.000000 -0.025989 0.030256 6 N -0.009903 -0.006789 0.000026 0.000000 0.286329 0.173965 7 N 7.020030 0.078987 -0.000148 0.000000 0.348838 -0.084654 8 N 0.078987 6.472716 -0.001164 0.000000 -0.063609 0.311213 9 N -0.000148 -0.001164 7.214648 0.000015 -0.000222 0.000295 10 N 0.000000 0.000000 0.000015 6.936142 -0.000000 0.000000 11 C 0.348838 -0.063609 -0.000222 -0.000000 4.885942 -0.134182 12 C -0.084654 0.311213 0.000295 0.000000 -0.134182 5.332971 13 C -0.204347 0.518639 0.037338 0.000000 0.101667 -0.150771 14 C 0.231204 -0.555708 0.189516 0.000002 -0.064670 -0.105118 15 C 0.045449 -0.217546 0.095315 -0.000001 -0.008959 -0.130953 16 C -0.026201 -0.159517 0.135484 -0.000000 -0.037202 0.005521 17 C -0.021382 0.006809 0.051958 -0.000000 -0.013963 0.005563 18 C 0.020581 -0.007789 -0.033195 0.000000 -0.009052 0.017829 19 C -0.027616 0.014563 0.039701 -0.000000 -0.002739 0.058611 20 C 0.044487 0.222642 -0.135124 0.000000 0.033640 -0.055003 21 C 0.053490 0.138668 -0.209774 0.000004 0.005324 0.053915 22 C -0.006956 0.018806 -0.076590 0.000174 -0.017162 0.042838 23 C -0.000603 -0.004062 0.208270 0.000200 0.000587 -0.001078 24 C -0.003038 0.008368 -0.042185 -0.000288 -0.000052 0.003024 25 C -0.000032 -0.000026 -0.107637 0.022875 0.000079 -0.000085 26 C 0.000011 0.000072 0.035384 0.009941 0.000033 0.000016 27 C 0.000006 0.000001 -0.010785 -0.030670 0.000003 -0.000004 28 C 0.000000 -0.000003 0.032566 0.400564 0.000001 -0.000003 29 C 0.000002 -0.000033 -0.039464 -0.018142 -0.000002 -0.000026 30 C 0.000015 -0.000051 0.144401 -0.009623 -0.000003 -0.000059 31 C 0.000000 -0.000000 -0.002465 -0.017990 0.000000 -0.000000 32 H -0.043959 0.024392 -0.000036 -0.000000 0.414737 -0.032392 33 H 0.006245 -0.061656 -0.000077 -0.000000 -0.015836 0.407037 34 H 0.000474 -0.010794 0.004105 0.000000 0.002889 0.000594 35 H 0.000355 -0.000930 0.000182 -0.000000 -0.000065 -0.000195 36 H -0.000273 -0.011053 -0.039813 0.000002 -0.003766 0.010544 37 H -0.000031 -0.000079 0.020084 0.000001 -0.000021 -0.000034 38 H -0.000002 0.000005 0.003413 -0.000044 0.000001 0.000004 39 H 0.000000 -0.000000 -0.000449 -0.000055 -0.000000 -0.000000 40 H -0.000000 -0.000001 -0.000042 0.000009 -0.000000 -0.000000 41 H 0.000020 0.000073 -0.022934 -0.000118 0.000018 -0.000025 42 H 0.001288 0.041917 0.005840 0.000000 0.009376 0.018847 43 H -0.011853 -0.041176 -0.004345 -0.000000 0.003298 -0.024199 13 14 15 16 17 18 1 S -0.081142 -0.537172 -0.116412 -0.297771 -0.011755 0.063893 2 F 0.003627 0.009662 -0.018197 -0.069140 0.349119 -0.185353 3 F 0.000010 0.087287 0.118041 0.037133 0.005218 0.049006 4 O 0.011753 0.023270 0.010734 -0.093947 0.060110 0.003633 5 H -0.205788 0.004921 0.051964 0.165041 0.082992 0.028069 6 N -0.007947 0.034312 0.023811 0.013696 -0.000785 0.002217 7 N -0.204347 0.231204 0.045449 -0.026201 -0.021382 0.020581 8 N 0.518639 -0.555708 -0.217546 -0.159517 0.006809 -0.007789 9 N 0.037338 0.189516 0.095315 0.135484 0.051958 -0.033195 10 N 0.000000 0.000002 -0.000001 -0.000000 -0.000000 0.000000 11 C 0.101667 -0.064670 -0.008959 -0.037202 -0.013963 -0.009052 12 C -0.150771 -0.105118 -0.130953 0.005521 0.005563 0.017829 13 C 9.925441 -0.208264 -2.117082 -1.255953 -0.208130 -0.140031 14 C -0.208264 15.892665 -0.235403 0.349638 -0.955750 -0.434244 15 C -2.117082 -0.235403 14.209383 0.737698 -0.342690 -0.812761 16 C -1.255953 0.349638 0.737698 10.643705 0.327897 -1.063762 17 C -0.208130 -0.955750 -0.342690 0.327897 8.725996 0.149770 18 C -0.140031 -0.434244 -0.812761 -1.063762 0.149770 6.921086 19 C 0.661095 0.377761 0.020907 1.291413 0.235105 -0.919810 20 C 0.626666 -1.870846 -3.472710 -4.282025 -1.591317 1.398682 21 C -1.164949 -2.698875 -1.183373 -0.762191 -0.073538 0.274371 22 C -1.046718 -2.006917 -1.415184 0.193510 -0.153789 0.101501 23 C -0.008651 0.502936 -0.169175 0.323436 -0.091187 -0.058626 24 C -0.101338 -1.953381 0.290907 -0.444627 0.124191 0.003904 25 C -0.015296 -0.140377 -0.024957 -0.026493 0.016587 -0.002496 26 C 0.000981 -0.059625 -0.011409 -0.018968 0.002063 -0.005673 27 C 0.001582 0.031403 -0.009202 -0.005074 -0.002218 -0.000069 28 C -0.001051 -0.012948 0.000064 0.001837 0.000779 -0.000883 29 C -0.000153 0.017944 0.029497 0.014980 -0.002786 -0.002717 30 C -0.009287 -0.094714 0.019049 -0.000280 -0.000723 0.001363 31 C -0.000102 -0.000660 0.000590 0.000398 0.000050 -0.000173 32 H -0.005096 0.010156 0.006016 -0.002359 -0.002748 -0.001219 33 H -0.018190 0.044075 0.007632 0.005602 0.000570 0.005551 34 H 0.114127 0.491728 0.074466 0.396618 -0.553664 -0.128644 35 H -0.003262 0.011713 0.024382 0.034921 -0.081599 0.409780 36 H -0.029607 -0.121700 -0.090999 0.039202 0.040612 0.045940 37 H -0.002420 0.018526 -0.009364 0.016209 -0.005314 -0.000459 38 H -0.000089 -0.007815 0.001007 -0.002204 0.000914 0.000016 39 H 0.000009 0.000343 -0.000046 0.000057 -0.000028 0.000004 40 H 0.000011 0.000948 0.000341 0.000128 0.000046 0.000020 41 H 0.001515 -0.011031 -0.008983 -0.007510 -0.001649 -0.000394 42 H 0.449579 -0.197685 -0.074859 -0.088200 -0.017992 -0.001665 43 H 0.351523 -0.093760 -0.061762 0.003716 0.007403 0.001253 19 20 21 22 23 24 1 S -0.025570 0.221569 0.136811 0.025896 -2.008334 1.444194 2 F -0.002861 -0.035529 -0.011862 -0.011368 0.005296 0.000415 3 F -0.277202 0.239813 -0.178559 -0.037805 -0.000794 -0.001738 4 O 0.003060 -0.008760 0.127980 -0.104922 0.021713 0.028247 5 H -0.032660 0.026889 -0.058618 0.014678 -0.004729 -0.012894 6 N -0.011953 -0.009598 -0.007277 -0.002533 0.000071 -0.000302 7 N -0.027616 0.044487 0.053490 -0.006956 -0.000603 -0.003038 8 N 0.014563 0.222642 0.138668 0.018806 -0.004062 0.008368 9 N 0.039701 -0.135124 -0.209774 -0.076590 0.208270 -0.042185 10 N -0.000000 0.000000 0.000004 0.000174 0.000200 -0.000288 11 C -0.002739 0.033640 0.005324 -0.017162 0.000587 -0.000052 12 C 0.058611 -0.055003 0.053915 0.042838 -0.001078 0.003024 13 C 0.661095 0.626666 -1.164949 -1.046718 -0.008651 -0.101338 14 C 0.377761 -1.870846 -2.698875 -2.006917 0.502936 -1.953381 15 C 0.020907 -3.472710 -1.183373 -1.415184 -0.169175 0.290907 16 C 1.291413 -4.282025 -0.762191 0.193510 0.323436 -0.444627 17 C 0.235105 -1.591317 -0.073538 -0.153789 -0.091187 0.124191 18 C -0.919810 1.398682 0.274371 0.101501 -0.058626 0.003904 19 C 11.659954 -5.977270 -0.931991 0.037763 0.055175 -0.036058 20 C -5.977270 19.517746 1.481639 -0.108845 -0.189988 0.106896 21 C -0.931991 1.481639 9.332224 1.581412 0.199128 0.223988 22 C 0.037763 -0.108845 1.581412 10.631442 0.013556 -1.412715 23 C 0.055175 -0.189988 0.199128 0.013556 10.206464 -2.679893 24 C -0.036058 0.106896 0.223988 -1.412715 -2.679893 10.175371 25 C 0.009818 -0.023299 -0.068844 0.023578 -0.613947 0.881742 26 C 0.006439 -0.010228 -0.048374 -0.744275 0.194842 -0.191241 27 C 0.000055 0.001157 -0.009939 0.288262 -0.281990 0.194622 28 C 0.001250 -0.001950 -0.015673 -0.135921 -0.085543 -0.272387 29 C -0.001441 -0.001152 0.086872 -0.085840 0.562133 0.134870 30 C -0.007653 0.023445 -0.123865 -0.218196 -0.982110 -0.064759 31 C 0.000071 -0.000151 0.001828 -0.019085 0.003241 0.013513 32 H -0.002097 0.001273 0.004578 0.000604 0.000052 0.000152 33 H -0.015559 0.013815 0.003574 0.001801 -0.000157 0.000027 34 H 0.121536 -0.049702 -0.169236 -0.000583 0.053093 -0.097065 35 H -0.033866 -0.104306 -0.007123 -0.001592 0.001001 -0.005383 36 H 0.033536 -0.020684 0.272930 0.013090 -0.086481 -0.045541 37 H 0.001047 -0.003019 0.009359 0.042649 0.653574 -0.259762 38 H -0.000033 0.000317 -0.005482 -0.042906 -0.098650 0.041635 39 H -0.000004 -0.000004 0.000524 0.004634 0.012699 0.004102 40 H -0.000024 -0.000141 0.001466 0.006250 0.003607 0.001189 41 H -0.002601 0.009332 -0.005926 -0.012669 -0.020197 0.026196 42 H 0.010978 0.127108 0.055647 -0.010541 0.002829 0.005675 43 H -0.026557 0.009334 0.103214 0.067339 -0.001429 0.009493 25 26 27 28 29 30 1 S 0.296822 -0.287933 -0.066573 -0.039914 -0.044355 0.190923 2 F 0.000316 0.000103 -0.000014 0.000012 0.000018 0.000160 3 F -0.000393 -0.000028 -0.000002 0.000000 0.000044 0.000450 4 O 0.000562 -0.000676 -0.000286 0.000021 0.000263 0.000108 5 H -0.001472 -0.000949 -0.000076 -0.000042 0.000082 0.000290 6 N -0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000000 7 N -0.000032 0.000011 0.000006 0.000000 0.000002 0.000015 8 N -0.000026 0.000072 0.000001 -0.000003 -0.000033 -0.000051 9 N -0.107637 0.035384 -0.010785 0.032566 -0.039464 0.144401 10 N 0.022875 0.009941 -0.030670 0.400564 -0.018142 -0.009623 11 C 0.000079 0.000033 0.000003 0.000001 -0.000002 -0.000003 12 C -0.000085 0.000016 -0.000004 -0.000003 -0.000026 -0.000059 13 C -0.015296 0.000981 0.001582 -0.001051 -0.000153 -0.009287 14 C -0.140377 -0.059625 0.031403 -0.012948 0.017944 -0.094714 15 C -0.024957 -0.011409 -0.009202 0.000064 0.029497 0.019049 16 C -0.026493 -0.018968 -0.005074 0.001837 0.014980 -0.000280 17 C 0.016587 0.002063 -0.002218 0.000779 -0.002786 -0.000723 18 C -0.002496 -0.005673 -0.000069 -0.000883 -0.002717 0.001363 19 C 0.009818 0.006439 0.000055 0.001250 -0.001441 -0.007653 20 C -0.023299 -0.010228 0.001157 -0.001950 -0.001152 0.023445 21 C -0.068844 -0.048374 -0.009939 -0.015673 0.086872 -0.123865 22 C 0.023578 -0.744275 0.288262 -0.135921 -0.085840 -0.218196 23 C -0.613947 0.194842 -0.281990 -0.085543 0.562133 -0.982110 24 C 0.881742 -0.191241 0.194622 -0.272387 0.134870 -0.064759 25 C 6.320449 0.501598 -0.690190 -0.131247 -0.487182 0.674634 26 C 0.501598 6.981142 -0.382805 0.493941 -0.377061 0.052208 27 C -0.690190 -0.382805 7.754594 -0.029890 -0.972041 -0.292968 28 C -0.131247 0.493941 -0.029890 7.246725 0.306568 0.379673 29 C -0.487182 -0.377061 -0.972041 0.306568 7.648400 -0.755656 30 C 0.674634 0.052208 -0.292968 0.379673 -0.755656 6.920843 31 C -0.932358 -0.378352 0.440424 -2.938552 -0.023339 -0.261855 32 H 0.000009 0.000002 0.000000 0.000000 -0.000000 0.000003 33 H -0.000040 -0.000013 -0.000002 0.000000 0.000005 0.000041 34 H -0.010444 -0.002970 0.000152 -0.000076 0.002434 -0.000053 35 H -0.000797 -0.000445 -0.000016 0.000074 0.000514 0.000418 36 H 0.016828 -0.006517 0.001735 -0.000279 -0.016122 0.004179 37 H -0.064695 0.014320 -0.017062 0.002820 0.029174 -0.032773 38 H -0.054894 0.482077 -0.002959 0.033743 -0.064971 0.058475 39 H 0.041511 -0.037177 0.395735 -0.025725 0.025642 -0.022836 40 H 0.028472 -0.012209 0.026387 -0.016104 0.401904 -0.055032 41 H -0.066735 0.018258 -0.012483 0.011484 0.011799 0.436176 42 H -0.000366 0.000447 0.000061 -0.000020 0.000283 -0.000309 43 H 0.000694 -0.000016 -0.000001 -0.000019 -0.000125 -0.000196 31 32 33 34 35 36 1 S -0.013418 0.000348 0.000086 -0.042724 -0.000357 0.106927 2 F 0.000000 -0.000103 -0.000003 -0.031449 0.002413 -0.000046 3 F -0.000000 -0.000407 -0.001724 -0.000861 -0.000872 0.033146 4 O 0.000000 0.003804 -0.001776 -0.062150 0.000552 -0.000347 5 H -0.000003 -0.007885 0.003039 -0.026200 0.000274 0.009918 6 N 0.000000 -0.019948 -0.004379 0.000132 0.000076 0.000053 7 N 0.000000 -0.043959 0.006245 0.000474 0.000355 -0.000273 8 N -0.000000 0.024392 -0.061656 -0.010794 -0.000930 -0.011053 9 N -0.002465 -0.000036 -0.000077 0.004105 0.000182 -0.039813 10 N -0.017990 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.414737 -0.015836 0.002889 -0.000065 -0.003766 12 C -0.000000 -0.032392 0.407037 0.000594 -0.000195 0.010544 13 C -0.000102 -0.005096 -0.018190 0.114127 -0.003262 -0.029607 14 C -0.000660 0.010156 0.044075 0.491728 0.011713 -0.121700 15 C 0.000590 0.006016 0.007632 0.074466 0.024382 -0.090999 16 C 0.000398 -0.002359 0.005602 0.396618 0.034921 0.039202 17 C 0.000050 -0.002748 0.000570 -0.553664 -0.081599 0.040612 18 C -0.000173 -0.001219 0.005551 -0.128644 0.409780 0.045940 19 C 0.000071 -0.002097 -0.015559 0.121536 -0.033866 0.033536 20 C -0.000151 0.001273 0.013815 -0.049702 -0.104306 -0.020684 21 C 0.001828 0.004578 0.003574 -0.169236 -0.007123 0.272930 22 C -0.019085 0.000604 0.001801 -0.000583 -0.001592 0.013090 23 C 0.003241 0.000052 -0.000157 0.053093 0.001001 -0.086481 24 C 0.013513 0.000152 0.000027 -0.097065 -0.005383 -0.045541 25 C -0.932358 0.000009 -0.000040 -0.010444 -0.000797 0.016828 26 C -0.378352 0.000002 -0.000013 -0.002970 -0.000445 -0.006517 27 C 0.440424 0.000000 -0.000002 0.000152 -0.000016 0.001735 28 C -2.938552 0.000000 0.000000 -0.000076 0.000074 -0.000279 29 C -0.023339 -0.000000 0.000005 0.002434 0.000514 -0.016122 30 C -0.261855 0.000003 0.000041 -0.000053 0.000418 0.004179 31 C 10.944786 0.000000 -0.000000 0.000038 0.000014 -0.000347 32 H 0.000000 0.620967 0.002037 0.000617 0.000015 -0.000398 33 H -0.000000 0.002037 0.600380 -0.000600 0.000062 0.004068 34 H 0.000038 0.000617 -0.000600 0.909460 0.000865 -0.013750 35 H 0.000014 0.000015 0.000062 0.000865 0.678128 0.001861 36 H -0.000347 -0.000398 0.004068 -0.013750 0.001861 0.894231 37 H 0.003542 -0.000006 0.000000 0.003553 0.000083 -0.002080 38 H 0.007204 0.000000 0.000000 -0.000697 -0.000022 0.000769 39 H -0.077816 -0.000000 -0.000000 0.000017 0.000001 -0.000014 40 H -0.064224 -0.000000 -0.000000 0.000008 0.000004 0.000338 41 H 0.006048 0.000002 -0.000009 -0.000316 -0.000271 -0.007060 42 H 0.000001 0.001034 -0.021367 0.005430 -0.000187 -0.042611 43 H -0.000002 0.000330 0.001280 -0.005043 -0.000098 -0.011632 37 38 39 40 41 42 1 S -0.233660 0.019760 -0.000113 0.000268 0.004317 -0.007182 2 F 0.000132 0.000008 -0.000000 -0.000001 0.000012 0.000004 3 F -0.000008 0.000001 -0.000000 -0.000001 0.000011 -0.044891 4 O 0.001041 -0.000125 0.000002 0.000001 -0.000194 0.012514 5 H 0.001112 -0.000078 0.000002 0.000002 -0.000162 -0.008689 6 N 0.000004 -0.000000 0.000000 0.000000 -0.000002 -0.006690 7 N -0.000031 -0.000002 0.000000 -0.000000 0.000020 0.001288 8 N -0.000079 0.000005 -0.000000 -0.000001 0.000073 0.041917 9 N 0.020084 0.003413 -0.000449 -0.000042 -0.022934 0.005840 10 N 0.000001 -0.000044 -0.000055 0.000009 -0.000118 0.000000 11 C -0.000021 0.000001 -0.000000 -0.000000 0.000018 0.009376 12 C -0.000034 0.000004 -0.000000 -0.000000 -0.000025 0.018847 13 C -0.002420 -0.000089 0.000009 0.000011 0.001515 0.449579 14 C 0.018526 -0.007815 0.000343 0.000948 -0.011031 -0.197685 15 C -0.009364 0.001007 -0.000046 0.000341 -0.008983 -0.074859 16 C 0.016209 -0.002204 0.000057 0.000128 -0.007510 -0.088200 17 C -0.005314 0.000914 -0.000028 0.000046 -0.001649 -0.017992 18 C -0.000459 0.000016 0.000004 0.000020 -0.000394 -0.001665 19 C 0.001047 -0.000033 -0.000004 -0.000024 -0.002601 0.010978 20 C -0.003019 0.000317 -0.000004 -0.000141 0.009332 0.127108 21 C 0.009359 -0.005482 0.000524 0.001466 -0.005926 0.055647 22 C 0.042649 -0.042906 0.004634 0.006250 -0.012669 -0.010541 23 C 0.653574 -0.098650 0.012699 0.003607 -0.020197 0.002829 24 C -0.259762 0.041635 0.004102 0.001189 0.026196 0.005675 25 C -0.064695 -0.054894 0.041511 0.028472 -0.066735 -0.000366 26 C 0.014320 0.482077 -0.037177 -0.012209 0.018258 0.000447 27 C -0.017062 -0.002959 0.395735 0.026387 -0.012483 0.000061 28 C 0.002820 0.033743 -0.025725 -0.016104 0.011484 -0.000020 29 C 0.029174 -0.064971 0.025642 0.401904 0.011799 0.000283 30 C -0.032773 0.058475 -0.022836 -0.055032 0.436176 -0.000309 31 C 0.003542 0.007204 -0.077816 -0.064224 0.006048 0.000001 32 H -0.000006 0.000000 -0.000000 -0.000000 0.000002 0.001034 33 H 0.000000 0.000000 -0.000000 -0.000000 -0.000009 -0.021367 34 H 0.003553 -0.000697 0.000017 0.000008 -0.000316 0.005430 35 H 0.000083 -0.000022 0.000001 0.000004 -0.000271 -0.000187 36 H -0.002080 0.000769 -0.000014 0.000338 -0.007060 -0.042611 37 H 0.841680 -0.051802 0.002888 -0.000020 -0.003920 -0.000109 38 H -0.051802 0.687579 -0.013269 0.000731 0.001922 0.000007 39 H 0.002888 -0.013269 0.609183 -0.000143 0.000584 -0.000000 40 H -0.000020 0.000731 -0.000143 0.607779 -0.014224 -0.000002 41 H -0.003920 0.001922 0.000584 -0.014224 0.660411 0.000342 42 H -0.000109 0.000007 -0.000000 -0.000002 0.000342 0.722838 43 H 0.000076 -0.000016 0.000001 -0.000004 0.000236 -0.017063 43 1 S 0.003824 2 F -0.000017 3 F -0.003872 4 O 0.021298 5 H -0.005899 6 N 0.001644 7 N -0.011853 8 N -0.041176 9 N -0.004345 10 N -0.000000 11 C 0.003298 12 C -0.024199 13 C 0.351523 14 C -0.093760 15 C -0.061762 16 C 0.003716 17 C 0.007403 18 C 0.001253 19 C -0.026557 20 C 0.009334 21 C 0.103214 22 C 0.067339 23 C -0.001429 24 C 0.009493 25 C 0.000694 26 C -0.000016 27 C -0.000001 28 C -0.000019 29 C -0.000125 30 C -0.000196 31 C -0.000002 32 H 0.000330 33 H 0.001280 34 H -0.005043 35 H -0.000098 36 H -0.011632 37 H 0.000076 38 H -0.000016 39 H 0.000001 40 H -0.000004 41 H 0.000236 42 H -0.017063 43 H 0.598697 Mulliken charges: 1 1 S -0.331739 2 F -0.318425 3 F -0.262566 4 O -0.561515 5 H 0.467739 6 N -0.450736 7 N -0.391360 8 N 0.292210 9 N -0.230469 10 N -0.293037 11 C 0.280839 12 C 0.284912 13 C 0.180104 14 C 0.036651 15 C 0.764775 16 C -0.094418 17 C -0.060743 18 C 0.310548 19 C -0.304272 20 C -0.154800 21 C -0.413481 22 C 0.563327 23 C 0.363721 24 C -0.098072 25 C 0.627727 26 C -0.216930 27 C -0.318859 28 C 0.796108 29 C -0.380821 30 C 0.026146 31 C -0.690857 32 H 0.027523 33 H 0.034459 34 H 0.024687 35 H 0.073700 36 H 0.021213 37 H 0.024767 38 H 0.006465 39 H 0.079744 40 H 0.082262 41 H 0.010656 42 H 0.068385 43 H 0.124432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.331739 2 F -0.318425 3 F -0.262566 4 O -0.093776 6 N -0.450736 7 N -0.391360 8 N 0.292210 9 N -0.230469 10 N -0.293037 11 C 0.308362 12 C 0.319372 13 C 0.372921 14 C 0.036651 15 C 0.764775 16 C -0.069731 17 C -0.060743 18 C 0.384249 19 C -0.304272 20 C -0.154800 21 C -0.392267 22 C 0.563327 23 C 0.388487 24 C -0.098072 25 C 0.627727 26 C -0.210466 27 C -0.239115 28 C 0.796108 29 C -0.298558 30 C 0.036802 31 C -0.690857 Electronic spatial extent (au): = 100080.3412 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7639 Y= -6.3321 Z= -2.4940 Tot= 7.7771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.3453 YY= -276.6197 ZZ= -307.5307 XY= 27.8095 XZ= 39.0647 YZ= -77.8784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 87.8199 YY= -28.4544 ZZ= -59.3655 XY= 27.8095 XZ= 39.0647 YZ= -77.8784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -969.9679 YYY= -5260.1377 ZZZ= -6613.1407 XYY= -177.8802 XXY= -1200.3868 XXZ= -1082.0601 XZZ= -67.4571 YZZ= -3131.6900 YYZ= -2280.5495 XYZ= 351.2463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7664.0884 YYYY= -77520.1919 ZZZZ= -123808.9995 XXXY= -6889.9992 XXXZ= -3812.1038 YYYX= -6951.8695 YYYZ= -40252.3907 ZZZX= -1605.9181 ZZZY= -62267.6093 XXYY= -10782.6340 XXZZ= -12353.7291 YYZZ= -41828.4306 XXYZ= -8189.2294 YYXZ= 1401.7086 ZZXY= 413.0904 N-N= 2.859409735652D+03 E-N=-9.831797272789D+03 KE= 1.749575265669D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_211 3413_CAM_acetonitrile_UV\\0,1\S,0,1.733012,5.276209,7.319073\F,0,-1.12 4214,7.878417,3.771818\F,0,3.834148,9.718472,3.960912\O,0,3.139142,5.6 77425,4.877607\H,0,3.376321,5.429708,3.957937\N,0,5.318608,7.406522,0. 969539\N,0,4.495086,6.001973,2.519035\N,0,4.997054,7.113098,3.110123\N ,0,2.016971,7.547541,8.471805\N,0,-0.448151,9.374186,15.437711\C,0,4.7 08249,6.228165,1.237131\C,0,5.478257,7.936425,2.169351\C,0,4.934063,7. 260089,4.554954\C,0,3.530432,6.987303,5.059257\C,0,2.380815,8.044516,4 .920498\C,0,1.044593,7.520271,4.566458\C,0,0.09086,8.347832,4.105466\C ,0,0.283465,9.778363,4.193812\C,0,1.558934,10.217531,4.182594\C,0,2.58 9599,9.395875,4.38431\C,0,3.039593,7.615151,6.291357\C,0,2.290494,6.92 7908,7.363243\C,0,1.090024,5.482128,8.895554\C,0,1.333207,6.743668,9.3 57344\C,0,0.942606,7.29354,10.668628\C,0,0.246638,6.522433,11.606416\C ,0,-0.113183,7.052121,12.832587\C,0,0.221093,8.374178,13.142836\C,0,0. 916079,9.154772,12.215169\C,0,1.270772,8.614327,10.991105\C,0,-0.14929 1,8.92753,14.412507\H,0,4.413394,5.519013,0.476974\H,0,5.925088,8.8923 15,2.39908\H,0,0.837687,6.466687,4.694723\H,0,-0.579331,10.398592,4.43 0609\H,0,3.646648,8.420314,6.691223\H,0,0.580446,4.667281,9.387231\H,0 ,-0.020258,5.496185,11.383071\H,0,-0.652126,6.446668,13.551897\H,0,1.1 74984,10.179344,12.455904\H,0,1.809047,9.212603,10.267109\H,0,5.278735 ,8.256705,4.81083\H,0,5.595411,6.52261,5.016213\\Version=ES64L-G16RevA .03\HF=-1754.5481439\RMSD=4.012e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 20 hours 59 minutes 42.9 seconds. Elapsed time: 0 days 5 hours 15 minutes 14.4 seconds. File lengths (MBytes): RWF= 4557 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 17:15:33 2023.