Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_n-hexane_UV.com Output=isavuconazole_2113413_B3LYP_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-114109.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= 114111. 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_B3LYP_n-hexane_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=n-h exane) ---------------------------------------------------------------------- 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=142,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_B3LYP_n-hexane_UV --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.17717 5.32286 7.73077 F -0.34123 7.44002 1.38343 F 2.91562 10.18543 4.81031 O 2.68586 5.92368 5.01633 H 1.73469 5.74137 4.99285 N 5.23285 6.05982 1.63485 N 4.96688 8.13699 2.51646 N 4.76096 7.18074 3.46659 N 1.86584 7.70802 8.75997 N -0.06894 9.17633 15.99033 C 5.24487 7.41162 1.44466 C 4.92153 5.95422 2.91536 C 4.39556 7.54514 4.81953 C 2.88291 7.3275 5.12202 C 1.98901 8.11513 4.08976 C 1.184 7.41809 3.17864 C 0.43439 8.13021 2.24861 C 0.40839 9.5309 2.23744 C 1.23808 10.18655 3.12079 C 2.02578 9.51105 4.00996 C 2.52876 7.83698 6.46917 C 2.18488 7.11153 7.59987 C 1.74478 5.48112 9.37339 C 1.62807 6.8241 9.75051 C 1.26593 7.30814 11.0974 C 1.07899 6.42511 12.17434 C 0.73575 6.90097 13.43292 C 0.57306 8.28129 13.63889 C 0.76004 9.17304 12.56896 C 1.10283 8.6873 11.31441 C 0.21882 8.77602 14.93642 H 5.47038 7.87276 0.4931 H 4.80022 5.04109 3.47877 H 1.17041 6.33659 3.13324 H -0.29987 10.04179 1.5882 H 2.52901 8.91301 6.59909 H 1.58967 4.60299 9.98352 H 1.20514 5.35637 12.0403 H 0.59429 6.21262 14.25859 H 0.63507 10.23838 12.72792 H 1.24809 9.36964 10.48558 H 4.64954 8.59408 4.95366 H 4.96692 6.9354 5.5241 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.177173 5.322856 7.730769 2 9 0 -0.341231 7.440018 1.383434 3 9 0 2.915623 10.185426 4.810313 4 8 0 2.685857 5.923681 5.016327 5 1 0 1.734685 5.741371 4.992849 6 7 0 5.232847 6.059824 1.634852 7 7 0 4.966878 8.136991 2.516458 8 7 0 4.760961 7.180742 3.466586 9 7 0 1.865841 7.708022 8.759968 10 7 0 -0.068939 9.176327 15.990334 11 6 0 5.244869 7.411624 1.444662 12 6 0 4.921529 5.954219 2.915364 13 6 0 4.395560 7.545135 4.819533 14 6 0 2.882910 7.327504 5.122017 15 6 0 1.989007 8.115134 4.089765 16 6 0 1.184001 7.418086 3.178645 17 6 0 0.434392 8.130208 2.248613 18 6 0 0.408388 9.530904 2.237435 19 6 0 1.238084 10.186554 3.120793 20 6 0 2.025776 9.511051 4.009958 21 6 0 2.528757 7.836983 6.469166 22 6 0 2.184885 7.111529 7.599865 23 6 0 1.744781 5.481120 9.373387 24 6 0 1.628072 6.824102 9.750510 25 6 0 1.265933 7.308143 11.097399 26 6 0 1.078993 6.425112 12.174343 27 6 0 0.735749 6.900971 13.432918 28 6 0 0.573058 8.281289 13.638889 29 6 0 0.760035 9.173035 12.568959 30 6 0 1.102827 8.687299 11.314407 31 6 0 0.218820 8.776016 14.936415 32 1 0 5.470376 7.872763 0.493100 33 1 0 4.800223 5.041086 3.478765 34 1 0 1.170412 6.336592 3.133241 35 1 0 -0.299867 10.041794 1.588203 36 1 0 2.529011 8.913008 6.599092 37 1 0 1.589671 4.602992 9.983521 38 1 0 1.205140 5.356370 12.040300 39 1 0 0.594294 6.212620 14.258587 40 1 0 0.635074 10.238379 12.727919 41 1 0 1.248087 9.369635 10.485578 42 1 0 4.649540 8.594084 4.953662 43 1 0 4.966920 6.935400 5.524100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.149363 0.000000 3 F 5.720049 5.466979 0.000000 4 O 2.826295 4.965929 4.272904 0.000000 5 H 2.804845 4.496966 4.601908 0.968771 0.000000 6 N 6.858606 5.747912 5.698567 4.235572 4.859495 7 N 6.549111 5.472251 3.696688 4.043655 4.724254 8 N 5.320804 5.517165 3.773460 2.878881 3.682338 9 N 2.616332 7.704301 4.779053 4.227428 4.251600 10 N 9.386942 14.712255 11.615454 11.772741 11.661761 11 C 7.299921 5.586508 4.944388 4.638891 5.263152 12 C 5.578372 5.679001 5.051495 3.068095 3.810147 13 C 4.281946 5.852778 3.026786 2.364514 3.219295 14 C 3.364857 4.938091 2.875056 1.421520 1.962377 15 C 4.592291 3.634559 2.379898 2.479230 2.552448 16 C 5.108641 2.355758 3.649524 2.804620 2.531000 17 C 6.400980 1.351476 4.116155 4.195009 3.863695 18 C 7.142338 2.379716 3.651620 5.091283 4.869490 19 C 6.766781 3.613324 2.380886 4.884791 4.848800 20 C 5.604314 4.097625 1.373746 3.783875 3.906571 21 C 2.834799 5.853126 2.901145 2.407519 2.683589 22 C 1.793473 6.718123 4.214786 2.887321 2.979353 23 C 1.705932 8.486936 6.657553 4.479448 4.388274 24 C 2.575773 8.617741 6.112433 4.933777 4.880472 25 C 4.013218 9.846902 7.108283 6.396277 6.319813 26 C 4.708112 10.931184 8.470071 7.353274 7.243707 27 C 6.089553 12.109522 9.480971 8.694655 8.577722 28 C 6.799367 12.318273 9.330440 9.185358 9.085954 29 C 6.343520 11.372427 8.115915 8.444486 8.373990 30 C 5.031516 10.112628 6.916202 7.057576 7.002845 31 C 8.226834 13.630181 10.573416 10.612739 10.506256 32 H 8.350513 5.895315 5.523903 5.657919 6.224625 33 H 5.003931 6.048127 5.638171 2.759278 3.490039 34 H 4.814405 2.562116 4.546631 2.452159 2.032445 35 H 8.132356 2.610149 4.554338 6.133958 5.850184 36 H 3.780698 6.132787 2.228956 3.386122 3.642836 37 H 2.436853 9.259514 7.725529 5.255365 5.120912 38 H 4.417921 10.968211 8.861052 7.200733 7.077797 39 H 6.775662 12.967316 10.509122 9.480374 9.347538 40 H 7.177182 11.725244 8.239672 9.071438 9.014629 41 H 4.982830 9.439194 5.971166 6.622272 6.600845 42 H 4.952358 6.243892 2.357835 3.315272 4.078711 43 H 3.905429 6.751016 3.908962 2.546499 3.486442 6 7 8 9 10 6 N 0.000000 7 N 2.272134 0.000000 8 N 2.198723 1.363656 0.000000 9 N 8.051122 6.984401 6.056372 0.000000 10 N 15.617343 14.421685 13.570356 7.627417 0.000000 11 C 1.365167 1.323700 2.091805 8.063460 15.586125 12 C 1.322037 2.219386 1.354248 6.824401 14.361114 13 C 3.612394 2.445578 1.448021 4.685407 12.139989 14 C 4.391985 3.433239 2.507801 3.796566 11.412794 15 C 4.557784 3.368010 2.990848 4.689532 12.123729 16 C 4.541071 3.907106 3.596371 5.630287 12.992330 17 C 5.261973 4.540398 4.593925 6.680197 13.790671 18 C 5.973852 4.775006 5.096956 6.927518 13.765747 19 C 5.932626 4.297654 4.643828 6.191728 12.975128 20 C 5.276116 3.573327 3.634120 5.083216 12.166728 21 C 5.817301 4.653852 3.798536 2.388276 9.959644 22 C 6.780674 5.884903 4.870827 1.342919 8.929898 23 C 8.508021 8.028265 6.846631 2.313013 7.792825 24 C 8.913048 8.074826 7.030639 1.348711 6.881004 25 C 10.336078 9.381713 8.394091 2.446094 5.404887 26 C 11.334408 10.550873 9.484350 3.731346 4.842388 27 C 12.654082 11.772820 10.752134 4.874926 3.516411 28 C 13.066960 11.959722 11.055563 5.079743 2.596641 29 C 12.216907 10.946401 10.140505 4.228177 3.520372 30 C 10.846865 9.624845 8.788626 2.840129 4.845253 31 C 14.472379 13.311940 12.439169 6.480879 1.163529 32 H 2.155636 2.101738 3.134291 9.020029 16.509014 33 H 2.150583 3.246296 2.140051 6.604109 14.048072 34 H 4.338796 4.246765 3.703478 5.833052 13.225163 35 H 6.816831 5.677018 6.109494 7.846719 14.429960 36 H 6.332067 4.818018 4.218405 2.561478 9.747518 37 H 9.224715 8.924780 7.692354 3.348815 7.729695 38 H 11.179920 10.610659 9.459427 4.089911 5.640755 39 H 13.449840 12.676762 11.608861 5.838482 3.496053 40 H 12.714400 11.289566 10.589824 4.864373 3.502419 41 H 10.255170 8.880073 8.148484 2.473926 5.663415 42 H 4.216304 2.499920 2.054591 4.798130 12.017120 43 H 3.995447 3.238785 2.082301 4.548019 11.828934 11 12 13 14 15 11 C 0.000000 12 C 2.095601 0.000000 13 C 3.482658 2.536438 0.000000 14 C 4.371369 3.303210 1.557874 0.000000 15 C 4.253485 3.827330 2.578557 1.576378 0.000000 16 C 4.415585 4.022604 3.608707 2.582865 1.401446 17 C 4.929847 5.031290 4.758444 3.859537 2.409750 18 C 5.339605 5.798336 5.148597 4.393068 2.816716 19 C 5.154025 5.614502 4.453366 3.858046 2.406984 20 C 4.620703 4.715355 3.183726 2.596003 1.398680 21 C 5.727463 4.679708 2.508270 1.483173 2.455656 22 C 6.880413 5.547354 3.578456 2.583334 3.656008 23 C 8.879310 7.212601 5.659008 4.772695 5.908836 24 C 9.078189 7.636935 5.700299 4.821927 5.817308 25 C 10.441167 9.063233 7.018713 6.190330 7.090910 26 C 11.552220 10.035712 8.145385 7.335103 8.309314 27 C 12.818393 11.359403 9.380808 8.594376 9.504702 28 C 13.087448 11.803323 9.640253 8.875935 9.654962 29 C 12.122965 10.994121 8.713249 7.960498 8.632859 30 C 10.779412 9.622689 7.370890 6.585092 7.301242 31 C 14.462024 13.213012 11.014151 10.272194 11.010002 32 H 1.081190 3.138376 4.469966 5.330962 5.011454 33 H 3.155113 1.079791 2.869089 3.406475 4.210229 34 H 4.539625 3.776845 3.834806 2.805314 2.179047 35 H 6.138607 6.762588 6.222687 5.475882 3.899843 36 H 6.016493 5.296077 2.919231 2.195636 2.687923 37 H 9.703659 7.930065 6.572366 5.720984 6.872479 38 H 11.524367 9.870837 8.192005 7.386672 8.451996 39 H 13.684375 12.143329 10.262600 9.484600 10.438856 40 H 12.512100 11.533168 9.161735 8.448414 8.997722 41 H 10.077015 9.081155 6.733458 5.967473 6.559662 42 H 3.750428 3.346270 1.087562 2.180264 2.837983 43 H 4.116535 2.787522 1.092998 2.158359 3.509566 16 17 18 19 20 16 C 0.000000 17 C 1.390680 0.000000 18 C 2.439560 1.400982 0.000000 19 C 2.769600 2.373853 1.377895 0.000000 20 C 2.404198 2.746191 2.399620 1.366520 0.000000 21 C 3.579298 4.720743 5.027214 4.289280 3.017151 22 C 4.543449 5.721698 6.145321 5.514916 4.320932 23 C 6.514686 7.713442 8.313153 7.841733 6.714587 24 C 6.613579 7.707739 8.078410 7.443878 6.350732 25 C 7.919941 8.925708 9.174694 8.480110 7.460696 26 C 9.050945 10.091728 10.432535 9.805127 8.779328 27 C 10.277084 11.255688 11.504893 10.834543 9.862498 28 C 10.513566 11.392122 11.470911 10.709932 9.815244 29 C 9.562300 10.378009 10.343699 9.514389 8.658687 30 C 8.234568 9.107457 9.142502 8.330748 7.408467 31 C 11.875214 12.706056 12.722810 11.943092 11.099227 32 H 5.078572 5.339404 5.604985 5.492786 5.188212 33 H 4.337887 5.487844 6.402154 6.268398 5.287751 34 H 1.082532 2.131044 3.403936 3.850577 3.402568 35 H 3.408110 2.151613 1.088180 2.176024 3.399294 36 H 3.967783 4.891510 4.889058 3.922624 2.704536 37 H 7.375341 8.579320 9.256435 8.854198 7.743558 38 H 9.098354 10.206143 10.684461 10.143440 9.078613 39 H 11.160915 12.163149 12.472116 11.843018 10.861086 40 H 9.972162 10.691142 10.516756 9.626171 8.858098 41 H 7.563327 8.369341 8.292344 7.409961 6.523684 42 H 4.067385 5.029905 5.122782 4.187290 2.935225 43 H 4.477122 5.718408 6.190236 5.500010 4.192485 21 22 23 24 25 21 C 0.000000 22 C 1.386727 0.000000 23 C 3.820891 2.448940 0.000000 24 C 3.550265 2.240073 1.399801 0.000000 25 C 4.826483 3.621584 2.557250 1.476330 0.000000 26 C 6.053449 4.756050 3.029810 2.517071 1.405169 27 C 7.251540 6.014053 4.417456 3.789760 2.429307 28 C 7.444937 6.358941 5.235302 4.284383 2.808249 29 C 6.490061 5.565240 4.981129 3.770229 2.428836 30 C 5.121784 4.177526 3.802532 2.488606 1.405620 31 C 8.826772 7.775660 6.643205 5.717479 4.241361 32 H 6.660913 7.866387 9.922677 10.077829 11.421353 33 H 4.681783 5.301905 6.654016 7.250964 8.699100 34 H 3.901880 4.645472 6.324647 6.650967 8.023768 35 H 6.056906 7.134460 9.251455 8.982970 10.017454 36 H 1.083841 2.089329 4.482141 3.886728 4.940215 37 H 4.867368 3.511247 1.080477 2.233629 2.943361 38 H 6.240428 4.874212 2.723821 2.752498 2.168450 39 H 8.188759 6.904824 5.071873 4.665337 3.412386 40 H 6.965969 6.202906 5.925863 4.637704 3.412164 41 H 4.485611 3.782059 4.074828 2.676649 2.150440 42 H 2.714346 3.908310 6.136949 5.939011 7.130774 43 H 2.765979 3.475563 5.226291 5.387285 6.700590 26 27 28 29 30 26 C 0.000000 27 C 1.388621 0.000000 28 C 2.417904 1.405052 0.000000 29 C 2.794376 2.430903 1.405319 0.000000 30 C 2.420237 2.795318 2.418412 1.388289 0.000000 31 C 3.727692 2.458356 1.433113 2.460769 3.729381 32 H 12.563096 13.813036 14.034329 13.027064 11.697848 33 H 9.559088 10.911658 11.471528 10.771618 9.400154 34 H 9.041997 10.324282 10.700809 9.861369 8.512454 35 H 11.271557 12.297745 12.209849 11.065945 9.919740 36 H 6.274998 7.346105 7.333728 6.231870 4.931444 37 H 2.894929 4.231812 5.284419 5.315833 4.323175 38 H 1.084477 2.132019 3.392663 3.878728 3.410642 39 H 2.150386 1.084235 2.159599 3.412678 3.879541 40 H 3.878726 3.412543 2.159610 1.084362 2.150037 41 H 3.398637 3.878609 3.403459 2.148796 1.083347 42 H 8.342151 9.491163 9.599412 8.570658 7.283333 43 H 7.720240 8.969582 9.325623 8.504994 7.178302 31 32 33 34 35 31 C 0.000000 32 H 15.394936 0.000000 33 H 12.892506 4.169136 0.000000 34 H 12.090130 5.274453 3.869528 0.000000 35 H 13.418122 6.260962 7.388655 4.275206 0.000000 36 H 8.652555 6.856885 5.466866 4.527232 5.863934 37 H 6.620009 10.761941 7.267147 7.078664 10.179994 38 H 4.588495 12.564326 9.291066 8.960901 11.552687 39 H 2.677953 14.697649 11.630430 11.140943 13.266527 40 H 2.681273 13.366641 11.397683 10.371517 11.180610 41 H 4.606704 10.950706 8.969361 7.953757 9.056006 42 H 10.923357 4.592460 3.849912 4.529297 6.157825 43 H 10.701588 5.142283 2.792778 4.526395 7.271865 36 37 38 39 40 36 H 0.000000 37 H 5.559942 0.000000 38 H 6.633932 2.223911 0.000000 39 H 8.348838 4.675240 2.455014 0.000000 40 H 6.550277 6.340391 4.963044 4.307127 0.000000 41 H 4.117529 4.805167 4.304103 4.962841 2.481652 42 H 2.702924 7.112742 8.518634 10.425834 8.902736 43 H 3.318123 6.060724 7.687990 9.794566 9.031587 41 42 43 41 H 0.000000 42 H 6.540142 0.000000 43 H 6.661192 1.782516 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): 0.3102935 0.0577494 0.0546046 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 2787.1283100273 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.08D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 6.39D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2613 1226. EnCoef did 3 forward-backward iterations EnCoef did 7 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01163 SCF Done: E(RB3LYP) = -1755.15572257 A.U. after 22 cycles NFock= 22 Conv=0.55D-08 -V/T= 2.0035 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 0.14425615D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31095112D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 37807500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2046 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2613 1226. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 98 NMult 80 NNew 18 Iteration 5 Dimension 112 NMult 98 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 -0.3326 1.3229 -2.4441 7.8344 0.1929 2 0.1566 -0.4654 1.1935 1.6656 0.0546 3 -0.2681 0.3018 -0.9375 1.0420 0.0481 4 0.4412 0.0838 -1.4031 2.1703 0.1205 5 0.1849 -0.1184 -0.3922 0.2020 0.0120 6 0.0121 0.4020 0.1204 0.1763 0.0112 7 0.0784 -0.0666 -0.0426 0.0124 0.0008 8 0.1379 0.0177 -0.4778 0.2476 0.0175 9 -0.2913 -0.0605 0.6795 0.5502 0.0408 10 0.1178 -0.0064 -0.1247 0.0295 0.0023 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0123 -0.0491 0.0904 0.0107 0.1937 2 -0.0080 0.0229 -0.0583 0.0040 0.0541 3 0.0184 -0.0209 0.0650 0.0050 0.0481 4 -0.0369 -0.0071 0.1167 0.0150 0.1203 5 -0.0163 0.0106 0.0348 0.0016 0.0118 6 -0.0011 -0.0384 -0.0116 0.0016 0.0113 7 -0.0078 0.0068 0.0044 0.0001 0.0008 8 -0.0146 -0.0020 0.0506 0.0028 0.0175 9 0.0327 0.0068 -0.0756 0.0068 0.0410 10 -0.0145 0.0008 0.0141 0.0004 0.0024 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 1.8043 -0.4886 -0.3970 2 -0.9112 0.1861 0.2706 3 1.3776 -0.2027 -0.3158 4 1.5872 -1.0248 0.4394 5 -0.0167 -0.3180 0.2065 6 0.6425 0.0405 -0.0869 7 0.0424 -0.1201 0.1918 8 0.7828 -0.3880 0.1836 9 -1.2252 0.6622 -0.3507 10 0.0913 -0.3271 0.7821 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0850 -1.5767 2.2426 0.0464 0.3103 0.9124 2 -0.0573 0.6868 -1.4142 -0.0249 -0.1863 -0.6523 3 0.1359 -0.5924 1.6829 0.2342 0.2453 0.7450 4 -0.3976 -0.1241 3.5403 -0.5423 -0.0628 1.5989 5 -0.0492 0.3459 1.8364 -0.2494 -0.2526 0.7295 6 -0.0518 -0.8995 -0.7310 -0.1547 0.0752 -0.8506 7 -0.0839 0.1994 0.0431 -0.0702 0.0035 0.0903 8 -0.1339 -0.0567 1.7826 -0.2030 -0.0671 0.6593 9 0.4669 0.1671 -1.5889 0.4330 -0.1245 -0.9089 10 -0.1510 0.0368 0.2729 -0.2358 -0.0833 0.1470 <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 72.1432 -63.8025 188.8135 65.7181 87.02 2 -41.6508 -34.3564 14.8008 -20.4021 93.99 3 20.7051 16.6882 54.7886 30.7273 84.87 4 -21.8324 -12.6057 34.7768 0.1129 90.00 5 -8.6562 16.8352 24.0155 10.7315 74.39 6 15.3744 -2.0747 -22.5782 -3.0928 92.75 7 -1.0804 0.3569 -1.4554 -0.7263 96.99 8 -1.1380 -4.9577 -2.9838 -3.0265 91.66 9 -2.8379 -33.4170 -21.3121 -19.1890 94.37 10 23.0840 33.5049 1.4980 19.3623 56.75 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) 1 424.3744 457.0360 -686.1065 65.1013 2 100.8931 61.2354 -228.4221 -22.0979 3 261.1874 43.2712 -209.3851 31.6912 4 -495.2140 60.7592 436.0078 0.5177 5 2.1895 -26.6173 57.2844 10.9522 6 -5.5154 -11.5017 7.4031 -3.2047 7 -2.3547 -5.6555 5.7755 -0.7449 8 -76.3612 4.8542 62.0423 -3.1549 9 -252.3721 28.3292 168.5315 -18.5038 10 -7.6061 -1.4844 68.9599 19.9565 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0041 -0.0649 -0.2209 0.2900 0.1933 2 -0.0012 -0.0107 -0.0696 0.0815 0.0544 3 -0.0049 -0.0063 -0.0609 0.0722 0.0481 4 -0.0163 -0.0006 -0.1637 0.1806 0.1204 5 -0.0030 -0.0013 -0.0136 0.0179 0.0119 6 -0.0000 -0.0155 -0.0014 0.0169 0.0112 7 -0.0006 -0.0005 -0.0002 0.0013 0.0008 8 -0.0020 -0.0000 -0.0242 0.0262 0.0175 9 -0.0095 -0.0004 -0.0514 0.0613 0.0409 10 -0.0017 -0.0000 -0.0018 0.0035 0.0023 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0049 eV 1233.78 nm f=0.1929 =0.000 107 ->109 0.17842 108 ->109 0.81746 108 <-109 -0.45607 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.11879266 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 1.3378 eV 926.78 nm f=0.0546 =0.000 107 ->109 0.68117 108 ->109 -0.20992 108 <-109 0.11883 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8855 eV 657.56 nm f=0.0481 =0.000 104 ->109 -0.15053 105 ->109 -0.29276 106 ->109 0.61854 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.2660 eV 547.14 nm f=0.1205 =0.000 104 ->109 -0.23271 105 ->109 0.61365 106 ->109 0.22754 108 ->110 -0.12219 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.4307 eV 510.07 nm f=0.0120 =0.000 104 ->109 0.62401 105 ->109 0.11344 106 ->109 0.20056 108 ->110 -0.22950 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.5920 eV 478.33 nm f=0.0112 =0.000 104 ->109 0.17242 105 ->109 0.14665 106 ->109 0.12962 108 ->110 0.65336 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7914 eV 444.16 nm f=0.0008 =0.000 103 ->109 0.70616 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.8810 eV 430.35 nm f=0.0175 =0.000 102 ->109 0.70447 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.0234 eV 410.08 nm f=0.0408 =0.000 100 ->109 0.14028 101 ->109 0.68920 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.1377 eV 395.15 nm f=0.0023 =0.000 100 ->109 0.68951 101 ->109 -0.13972 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93590 -24.70046 -24.69543 -19.17893 -14.41418 Alpha occ. eigenvalues -- -14.36127 -14.34889 -14.33364 -14.31698 -10.30078 Alpha occ. eigenvalues -- -10.28670 -10.27288 -10.26738 -10.26648 -10.26089 Alpha occ. eigenvalues -- -10.24841 -10.24827 -10.24628 -10.24496 -10.23354 Alpha occ. eigenvalues -- -10.23244 -10.22650 -10.22530 -10.22164 -10.21993 Alpha occ. eigenvalues -- -10.21899 -10.21248 -10.20019 -10.19374 -10.18017 Alpha occ. eigenvalues -- -8.02010 -5.98265 -5.97909 -5.97695 -1.23827 Alpha occ. eigenvalues -- -1.22881 -1.09456 -1.08458 -1.01298 -0.93139 Alpha occ. eigenvalues -- -0.92160 -0.90430 -0.88561 -0.86204 -0.85052 Alpha occ. eigenvalues -- -0.84995 -0.82290 -0.79254 -0.78980 -0.76422 Alpha occ. eigenvalues -- -0.75697 -0.73544 -0.68831 -0.67935 -0.65264 Alpha occ. eigenvalues -- -0.64598 -0.63328 -0.62816 -0.61988 -0.60836 Alpha occ. eigenvalues -- -0.59582 -0.58744 -0.56786 -0.56195 -0.55174 Alpha occ. eigenvalues -- -0.54380 -0.53371 -0.52228 -0.51681 -0.50902 Alpha occ. eigenvalues -- -0.49838 -0.48547 -0.48274 -0.47908 -0.47528 Alpha occ. eigenvalues -- -0.46796 -0.46424 -0.46074 -0.45268 -0.45035 Alpha occ. eigenvalues -- -0.44364 -0.44152 -0.43749 -0.43155 -0.42721 Alpha occ. eigenvalues -- -0.42357 -0.40682 -0.40537 -0.39653 -0.39239 Alpha occ. eigenvalues -- -0.38616 -0.38260 -0.37897 -0.36643 -0.35562 Alpha occ. eigenvalues -- -0.34639 -0.34212 -0.33904 -0.33183 -0.32587 Alpha occ. eigenvalues -- -0.30550 -0.29876 -0.29573 -0.28269 -0.27573 Alpha occ. eigenvalues -- -0.27304 -0.25302 -0.20627 Alpha virt. eigenvalues -- -0.17517 -0.09832 -0.05513 -0.04147 -0.03207 Alpha virt. eigenvalues -- -0.02760 -0.02273 -0.02014 -0.01495 -0.01055 Alpha virt. eigenvalues -- -0.00383 -0.00280 0.00592 0.00667 0.00915 Alpha virt. eigenvalues -- 0.01076 0.01672 0.01737 0.02185 0.02681 Alpha virt. eigenvalues -- 0.02700 0.02930 0.03242 0.03660 0.03974 Alpha virt. eigenvalues -- 0.04146 0.04617 0.04834 0.05411 0.05773 Alpha virt. eigenvalues -- 0.05956 0.06160 0.06534 0.06653 0.06948 Alpha virt. eigenvalues -- 0.07130 0.07374 0.07782 0.07940 0.08108 Alpha virt. eigenvalues -- 0.08491 0.08705 0.09065 0.09233 0.09510 Alpha virt. eigenvalues -- 0.09679 0.09919 0.10161 0.10399 0.10572 Alpha virt. eigenvalues -- 0.10897 0.11432 0.11477 0.11544 0.11762 Alpha virt. eigenvalues -- 0.11783 0.12039 0.12264 0.12526 0.12531 Alpha virt. eigenvalues -- 0.12696 0.12860 0.13032 0.13280 0.13559 Alpha virt. eigenvalues -- 0.13574 0.13747 0.14125 0.14381 0.14527 Alpha virt. eigenvalues -- 0.14770 0.14824 0.15035 0.15265 0.15581 Alpha virt. eigenvalues -- 0.15791 0.16087 0.16471 0.16715 0.17000 Alpha virt. eigenvalues -- 0.17224 0.17610 0.17769 0.17968 0.18034 Alpha virt. eigenvalues -- 0.18233 0.18664 0.18712 0.19072 0.19125 Alpha virt. eigenvalues -- 0.19564 0.19609 0.20120 0.20185 0.20398 Alpha virt. eigenvalues -- 0.20725 0.21058 0.21339 0.21474 0.21710 Alpha virt. eigenvalues -- 0.22221 0.22323 0.22562 0.22769 0.23010 Alpha virt. eigenvalues -- 0.23129 0.23559 0.23651 0.23738 0.24173 Alpha virt. eigenvalues -- 0.24472 0.24521 0.24671 0.24904 0.25115 Alpha virt. eigenvalues -- 0.25326 0.25654 0.25935 0.26093 0.26149 Alpha virt. eigenvalues -- 0.26295 0.26544 0.26707 0.26979 0.27318 Alpha virt. eigenvalues -- 0.27498 0.27668 0.28081 0.28254 0.28468 Alpha virt. eigenvalues -- 0.28714 0.28934 0.29159 0.29434 0.29562 Alpha virt. eigenvalues -- 0.29802 0.30066 0.30171 0.30510 0.30865 Alpha virt. eigenvalues -- 0.31328 0.31478 0.31725 0.31855 0.32495 Alpha virt. eigenvalues -- 0.32718 0.32986 0.33350 0.33670 0.34139 Alpha virt. eigenvalues -- 0.34261 0.34660 0.34892 0.35068 0.35366 Alpha virt. eigenvalues -- 0.35642 0.35936 0.36328 0.36635 0.36725 Alpha virt. eigenvalues -- 0.37096 0.37464 0.37714 0.37958 0.38701 Alpha virt. eigenvalues -- 0.38844 0.39431 0.39637 0.39924 0.40081 Alpha virt. eigenvalues -- 0.40399 0.41072 0.41329 0.41640 0.41947 Alpha virt. eigenvalues -- 0.42190 0.42797 0.43085 0.43341 0.43547 Alpha virt. eigenvalues -- 0.43826 0.44243 0.44751 0.44985 0.45349 Alpha virt. eigenvalues -- 0.45734 0.45790 0.46145 0.46627 0.47210 Alpha virt. eigenvalues -- 0.47392 0.47526 0.47606 0.48515 0.49071 Alpha virt. eigenvalues -- 0.49176 0.49503 0.49766 0.50387 0.50761 Alpha virt. eigenvalues -- 0.51034 0.51471 0.51876 0.52103 0.52553 Alpha virt. eigenvalues -- 0.52783 0.53162 0.53911 0.54072 0.54831 Alpha virt. eigenvalues -- 0.55015 0.55076 0.56134 0.56444 0.56624 Alpha virt. eigenvalues -- 0.56789 0.56871 0.57202 0.57359 0.58059 Alpha virt. eigenvalues -- 0.58124 0.58751 0.58798 0.59356 0.59717 Alpha virt. eigenvalues -- 0.60404 0.60562 0.60762 0.61090 0.61258 Alpha virt. eigenvalues -- 0.61737 0.62588 0.62850 0.62993 0.63563 Alpha virt. eigenvalues -- 0.63808 0.64264 0.64448 0.64962 0.65414 Alpha virt. eigenvalues -- 0.65549 0.66090 0.66373 0.66615 0.66787 Alpha virt. eigenvalues -- 0.67279 0.67747 0.67897 0.68131 0.68547 Alpha virt. eigenvalues -- 0.68909 0.69342 0.69432 0.69605 0.70312 Alpha virt. eigenvalues -- 0.71027 0.71282 0.71588 0.72064 0.72157 Alpha virt. eigenvalues -- 0.72388 0.72629 0.73225 0.73501 0.73892 Alpha virt. eigenvalues -- 0.74105 0.74197 0.74544 0.74874 0.75142 Alpha virt. eigenvalues -- 0.75569 0.75753 0.76201 0.76241 0.76772 Alpha virt. eigenvalues -- 0.77040 0.77567 0.77705 0.78139 0.78480 Alpha virt. eigenvalues -- 0.78755 0.79320 0.79551 0.79900 0.80422 Alpha virt. eigenvalues -- 0.80688 0.81358 0.81699 0.82138 0.82346 Alpha virt. eigenvalues -- 0.82814 0.83126 0.83305 0.83947 0.84438 Alpha virt. eigenvalues -- 0.84928 0.85444 0.85770 0.86185 0.86439 Alpha virt. eigenvalues -- 0.86501 0.87017 0.87408 0.87887 0.87904 Alpha virt. eigenvalues -- 0.88446 0.88754 0.88835 0.89364 0.89411 Alpha virt. eigenvalues -- 0.89653 0.89750 0.90034 0.90516 0.90922 Alpha virt. eigenvalues -- 0.91566 0.91898 0.92252 0.92452 0.92775 Alpha virt. eigenvalues -- 0.93211 0.93696 0.93805 0.94338 0.94755 Alpha virt. eigenvalues -- 0.94864 0.95164 0.95280 0.96237 0.96700 Alpha virt. eigenvalues -- 0.97278 0.97446 0.98182 0.98774 0.99142 Alpha virt. eigenvalues -- 0.99174 0.99432 0.99985 1.00607 1.00995 Alpha virt. eigenvalues -- 1.01706 1.02182 1.03223 1.03522 1.03732 Alpha virt. eigenvalues -- 1.03925 1.04508 1.05106 1.05219 1.05662 Alpha virt. eigenvalues -- 1.07009 1.07345 1.07729 1.08391 1.08441 Alpha virt. eigenvalues -- 1.09087 1.09729 1.10108 1.10459 1.10865 Alpha virt. eigenvalues -- 1.11510 1.11796 1.12045 1.13204 1.13880 Alpha virt. eigenvalues -- 1.14520 1.15526 1.15687 1.16334 1.16975 Alpha virt. eigenvalues -- 1.17637 1.18014 1.18322 1.19530 1.19686 Alpha virt. eigenvalues -- 1.20401 1.20697 1.21617 1.22109 1.22508 Alpha virt. eigenvalues -- 1.22845 1.23666 1.24300 1.24400 1.25588 Alpha virt. eigenvalues -- 1.26211 1.26491 1.26696 1.28022 1.28198 Alpha virt. eigenvalues -- 1.28924 1.29200 1.30343 1.30586 1.30687 Alpha virt. eigenvalues -- 1.31011 1.31521 1.31805 1.33396 1.33968 Alpha virt. eigenvalues -- 1.35107 1.35164 1.35479 1.37788 1.38538 Alpha virt. eigenvalues -- 1.38926 1.39326 1.39780 1.40250 1.40837 Alpha virt. eigenvalues -- 1.41254 1.41849 1.42451 1.42708 1.43673 Alpha virt. eigenvalues -- 1.43800 1.43915 1.44666 1.45078 1.46507 Alpha virt. eigenvalues -- 1.47016 1.47638 1.48253 1.48474 1.49281 Alpha virt. eigenvalues -- 1.50010 1.50456 1.51000 1.51406 1.52406 Alpha virt. eigenvalues -- 1.52920 1.53568 1.53853 1.54017 1.54879 Alpha virt. eigenvalues -- 1.55745 1.56320 1.57352 1.58172 1.59768 Alpha virt. eigenvalues -- 1.60701 1.61469 1.61931 1.62486 1.62834 Alpha virt. eigenvalues -- 1.64920 1.65858 1.66721 1.67650 1.68325 Alpha virt. eigenvalues -- 1.68688 1.69065 1.69933 1.71361 1.71492 Alpha virt. eigenvalues -- 1.72717 1.73089 1.73585 1.74999 1.75708 Alpha virt. eigenvalues -- 1.76505 1.77556 1.78258 1.79012 1.79246 Alpha virt. eigenvalues -- 1.79867 1.81111 1.82973 1.83367 1.84439 Alpha virt. eigenvalues -- 1.84978 1.85235 1.85666 1.87102 1.87498 Alpha virt. eigenvalues -- 1.89095 1.89656 1.93308 1.94170 1.94809 Alpha virt. eigenvalues -- 1.95749 1.96185 1.96621 1.98499 1.98748 Alpha virt. eigenvalues -- 2.00125 2.01301 2.02016 2.02750 2.03024 Alpha virt. eigenvalues -- 2.03709 2.04344 2.04866 2.05553 2.06062 Alpha virt. eigenvalues -- 2.06863 2.08621 2.09143 2.10659 2.11381 Alpha virt. eigenvalues -- 2.11572 2.13198 2.13465 2.14144 2.15117 Alpha virt. eigenvalues -- 2.17465 2.18669 2.21605 2.21950 2.22591 Alpha virt. eigenvalues -- 2.23701 2.25104 2.27207 2.27682 2.28707 Alpha virt. eigenvalues -- 2.29160 2.30735 2.31411 2.34333 2.35400 Alpha virt. eigenvalues -- 2.36529 2.38265 2.39522 2.41678 2.42412 Alpha virt. eigenvalues -- 2.43077 2.44132 2.44884 2.45546 2.47737 Alpha virt. eigenvalues -- 2.49464 2.51046 2.51504 2.52871 2.53349 Alpha virt. eigenvalues -- 2.54238 2.56087 2.57821 2.58775 2.60642 Alpha virt. eigenvalues -- 2.62185 2.62765 2.63695 2.65855 2.68205 Alpha virt. eigenvalues -- 2.70020 2.70792 2.71619 2.72455 2.74964 Alpha virt. eigenvalues -- 2.77096 2.77629 2.78650 2.79543 2.80920 Alpha virt. eigenvalues -- 2.81726 2.83389 2.84052 2.85297 2.86678 Alpha virt. eigenvalues -- 2.87553 2.87759 2.88387 2.88804 2.89187 Alpha virt. eigenvalues -- 2.89745 2.91629 2.92260 2.92852 2.93068 Alpha virt. eigenvalues -- 2.94866 2.95505 2.95725 2.96873 2.97873 Alpha virt. eigenvalues -- 2.99344 3.00523 3.02019 3.02610 3.04759 Alpha virt. eigenvalues -- 3.04867 3.05376 3.06661 3.10243 3.10589 Alpha virt. eigenvalues -- 3.11544 3.11756 3.11930 3.12661 3.13198 Alpha virt. eigenvalues -- 3.14051 3.14543 3.14800 3.18024 3.18764 Alpha virt. eigenvalues -- 3.20095 3.20939 3.21493 3.22957 3.23315 Alpha virt. eigenvalues -- 3.23545 3.24861 3.25771 3.26535 3.27474 Alpha virt. eigenvalues -- 3.27756 3.30222 3.30601 3.31025 3.31916 Alpha virt. eigenvalues -- 3.32197 3.33419 3.33954 3.34644 3.36427 Alpha virt. eigenvalues -- 3.37394 3.37519 3.38409 3.38746 3.39228 Alpha virt. eigenvalues -- 3.39440 3.40219 3.40463 3.40603 3.41116 Alpha virt. eigenvalues -- 3.41879 3.42262 3.42976 3.43181 3.44324 Alpha virt. eigenvalues -- 3.44788 3.45277 3.45670 3.46255 3.46504 Alpha virt. eigenvalues -- 3.47088 3.47638 3.48846 3.50505 3.50987 Alpha virt. eigenvalues -- 3.51675 3.51828 3.52659 3.53146 3.53641 Alpha virt. eigenvalues -- 3.54320 3.54363 3.55410 3.56561 3.57295 Alpha virt. eigenvalues -- 3.57821 3.57954 3.58487 3.59132 3.59824 Alpha virt. eigenvalues -- 3.59877 3.60854 3.61523 3.62083 3.62623 Alpha virt. eigenvalues -- 3.62939 3.63376 3.63921 3.64493 3.64749 Alpha virt. eigenvalues -- 3.65359 3.66499 3.66992 3.68346 3.69131 Alpha virt. eigenvalues -- 3.69501 3.70158 3.70555 3.71495 3.73031 Alpha virt. eigenvalues -- 3.73492 3.74401 3.75044 3.75481 3.76044 Alpha virt. eigenvalues -- 3.76886 3.79364 3.80322 3.80758 3.81486 Alpha virt. eigenvalues -- 3.82144 3.83100 3.84246 3.85036 3.86346 Alpha virt. eigenvalues -- 3.86612 3.87095 3.89340 3.89881 3.90478 Alpha virt. eigenvalues -- 3.91548 3.92550 3.93339 3.95787 3.96703 Alpha virt. eigenvalues -- 3.97651 3.97777 3.98643 3.99448 3.99593 Alpha virt. eigenvalues -- 4.00459 4.00837 4.02194 4.04308 4.04957 Alpha virt. eigenvalues -- 4.05228 4.05518 4.06183 4.07107 4.09888 Alpha virt. eigenvalues -- 4.10306 4.11423 4.11967 4.12625 4.13590 Alpha virt. eigenvalues -- 4.15843 4.18360 4.19004 4.21753 4.23784 Alpha virt. eigenvalues -- 4.26533 4.29691 4.39034 4.39537 4.43433 Alpha virt. eigenvalues -- 4.47472 4.48988 4.50951 4.53899 4.60528 Alpha virt. eigenvalues -- 4.61451 4.63394 4.64851 4.71986 4.74996 Alpha virt. eigenvalues -- 4.76266 4.79035 4.80251 4.80493 4.83506 Alpha virt. eigenvalues -- 4.84367 4.94536 4.97043 4.97690 4.98299 Alpha virt. eigenvalues -- 5.00966 5.01901 5.04462 5.05934 5.09918 Alpha virt. eigenvalues -- 5.10652 5.11159 5.11834 5.15503 5.15578 Alpha virt. eigenvalues -- 5.17626 5.21153 5.24476 5.25481 5.25899 Alpha virt. eigenvalues -- 5.30408 5.30916 5.34743 5.39288 5.45706 Alpha virt. eigenvalues -- 5.51781 5.53236 5.56223 5.58964 5.61959 Alpha virt. eigenvalues -- 5.73387 5.76369 5.84839 5.92904 6.35858 Alpha virt. eigenvalues -- 6.45128 6.49371 6.59113 6.75585 6.80207 Alpha virt. eigenvalues -- 6.92785 7.00663 7.10956 7.18168 7.40689 Alpha virt. eigenvalues -- 8.14839 8.23008 8.24569 8.25931 8.29689 Alpha virt. eigenvalues -- 8.31418 8.32686 8.32819 8.34166 8.37205 Alpha virt. eigenvalues -- 8.37640 8.40373 8.40867 8.42387 8.47555 Alpha virt. eigenvalues -- 8.49259 8.49909 8.51316 8.51676 8.54161 Alpha virt. eigenvalues -- 8.54494 8.54959 8.57216 8.63708 8.64475 Alpha virt. eigenvalues -- 8.66870 8.67571 8.69290 8.72431 8.73253 Alpha virt. eigenvalues -- 8.73705 8.73982 8.75137 8.75463 8.78395 Alpha virt. eigenvalues -- 8.82305 8.83196 8.86357 8.91272 8.95370 Alpha virt. eigenvalues -- 9.07823 9.14331 9.18369 9.20233 9.25229 Alpha virt. eigenvalues -- 9.27787 9.49378 9.56667 9.74122 9.76928 Alpha virt. eigenvalues -- 17.28010 17.69418 17.79816 23.66692 23.68511 Alpha virt. eigenvalues -- 23.81223 23.88729 23.92687 23.95316 24.00865 Alpha virt. eigenvalues -- 24.01643 24.03071 24.03560 24.04366 24.06638 Alpha virt. eigenvalues -- 24.07940 24.09341 24.14550 24.15362 24.16901 Alpha virt. eigenvalues -- 24.17755 24.19080 24.23023 24.24381 35.60132 Alpha virt. eigenvalues -- 35.60809 35.71031 35.72229 35.86379 50.08004 Alpha virt. eigenvalues -- 66.86165 66.90089 189.36280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.313333 0.000001 -0.002192 -0.048407 -0.011672 0.001054 2 F 0.000001 9.341520 0.000190 0.001040 0.000573 0.000289 3 F -0.002192 0.000190 9.244060 -0.004805 -0.000169 0.000031 4 O -0.048407 0.001040 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0.310764 0.093813 -0.449643 0.277628 -0.400122 25 C 6.825228 0.833885 -0.997215 -0.247341 -0.410855 0.451168 26 C 0.833885 8.076074 0.076863 0.629236 -1.036412 0.096490 27 C -0.997215 0.076863 7.710268 0.028279 -0.858241 -0.422278 28 C -0.247341 0.629236 0.028279 8.011764 -0.110161 0.661918 29 C -0.410855 -1.036412 -0.858241 -0.110161 8.299150 -1.123911 30 C 0.451168 0.096490 -0.422278 0.661918 -1.123911 7.475496 31 C -0.885057 -0.527949 0.614128 -3.549634 -0.176585 -0.066187 32 H 0.000005 0.000002 0.000000 -0.000000 -0.000001 -0.000004 33 H -0.000254 -0.000067 -0.000008 -0.000004 0.000012 -0.000055 34 H 0.000257 -0.000453 -0.000051 0.000017 -0.000034 0.000707 35 H -0.000029 -0.000011 -0.000001 -0.000000 0.000006 0.000010 36 H 0.044716 0.019794 0.003828 0.003102 -0.025459 -0.006946 37 H -0.042724 -0.047652 -0.033964 -0.006200 0.037983 -0.030801 38 H -0.123152 0.572688 0.089922 0.074502 -0.102783 0.057315 39 H 0.052397 -0.042283 0.382726 -0.059385 0.050953 -0.036917 40 H 0.022692 -0.009997 0.026979 -0.038779 0.438475 -0.083141 41 H -0.076982 0.006512 -0.015596 0.020694 -0.000057 0.475066 42 H -0.001439 -0.000068 -0.000248 0.000076 0.000341 0.001953 43 H 0.001098 0.003019 0.000616 -0.000111 -0.000567 -0.004552 31 32 33 34 35 36 1 S -0.008915 0.000102 -0.002542 0.027745 -0.000094 0.043744 2 F -0.000000 0.000017 -0.000020 -0.020320 -0.009597 -0.000313 3 F -0.000000 0.000256 0.000127 -0.002969 -0.001944 0.029452 4 O 0.000000 -0.000297 -0.001148 0.004936 -0.000319 0.014413 5 H 0.000012 -0.000506 -0.005014 -0.021351 0.000188 0.004311 6 N 0.000000 -0.018674 -0.005830 -0.000798 -0.000009 -0.000656 7 N 0.000000 -0.049216 -0.008584 0.001029 -0.000413 -0.009389 8 N -0.000000 0.025627 -0.016637 0.021178 -0.000406 -0.009126 9 N -0.002143 -0.000012 0.000167 -0.000849 0.000022 -0.053191 10 N -0.282898 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 C 0.000000 0.401137 -0.010776 0.000994 0.000395 0.000110 12 C 0.000000 -0.014810 0.391362 -0.005625 0.000063 0.003220 13 C 0.000029 0.035899 0.069386 -0.091059 -0.001127 0.204493 14 C -0.000264 -0.014684 -0.001902 -0.117056 0.006637 -0.235571 15 C -0.000080 0.004328 -0.030460 -0.087194 -0.004607 -0.087980 16 C 0.000028 -0.006928 0.007162 0.427997 -0.010055 -0.018583 17 C 0.000002 0.005674 0.015324 -0.060581 -0.118046 0.025387 18 C 0.000001 -0.002081 0.000011 -0.021098 0.431991 0.013673 19 C -0.000012 -0.002633 -0.006272 0.039564 -0.036182 0.056652 20 C 0.000012 -0.007131 -0.013503 0.087615 0.029573 0.051244 21 C -0.000283 0.001037 -0.006462 0.062369 -0.001224 0.158085 22 C 0.004003 0.000292 0.003726 0.026088 -0.000545 -0.064523 23 C 0.002413 0.000035 0.000756 -0.010002 -0.000005 -0.036616 24 C 0.088852 0.000083 -0.001728 0.001639 -0.000205 -0.011692 25 C -0.885057 0.000005 -0.000254 0.000257 -0.000029 0.044716 26 C -0.527949 0.000002 -0.000067 -0.000453 -0.000011 0.019794 27 C 0.614128 0.000000 -0.000008 -0.000051 -0.000001 0.003828 28 C -3.549634 -0.000000 -0.000004 0.000017 -0.000000 0.003102 29 C -0.176585 -0.000001 0.000012 -0.000034 0.000006 -0.025459 30 C -0.066187 -0.000004 -0.000055 0.000707 0.000010 -0.006946 31 C 11.543321 -0.000000 -0.000000 0.000000 0.000000 0.000165 32 H -0.000000 0.623249 0.002954 0.000007 -0.000167 0.000346 33 H -0.000000 0.002954 0.611806 -0.001798 0.000001 -0.000233 34 H 0.000000 0.000007 -0.001798 0.723318 0.002113 -0.003692 35 H 0.000000 -0.000167 0.000001 0.002113 0.654736 -0.000136 36 H 0.000165 0.000346 -0.000233 -0.003692 -0.000136 0.883237 37 H 0.003413 -0.000001 0.000225 -0.000415 0.000000 -0.002782 38 H 0.005187 0.000000 -0.000013 0.000006 -0.000000 0.001493 39 H -0.060748 -0.000000 0.000000 -0.000000 0.000000 -0.000095 40 H -0.043847 0.000000 0.000000 -0.000003 0.000000 0.000269 41 H 0.005136 -0.000001 -0.000027 0.000189 -0.000002 -0.009636 42 H 0.000012 -0.001239 0.007834 0.004761 -0.000070 -0.040983 43 H -0.000006 0.001010 -0.009217 -0.005598 -0.000013 0.003966 37 38 39 40 41 42 1 S -0.211665 0.005344 -0.000020 -0.000504 0.012810 0.009656 2 F -0.000000 -0.000000 0.000000 0.000000 0.000001 0.000096 3 F -0.000012 0.000004 -0.000000 0.000002 0.000026 -0.015052 4 O 0.002947 -0.000247 0.000004 0.000004 -0.000271 0.006976 5 H 0.002656 -0.000298 0.000010 0.000002 -0.000409 -0.003079 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.004659 7 N 0.000032 -0.000003 0.000000 -0.000000 0.000057 0.020424 8 N 0.000063 -0.000008 -0.000000 -0.000001 0.000094 0.017546 9 N 0.007449 0.005379 -0.000483 0.000438 -0.023800 0.001311 10 N -0.000013 0.000219 -0.001816 -0.001470 -0.000063 -0.000000 11 C -0.000018 0.000001 -0.000000 0.000000 0.000004 0.006448 12 C -0.000026 -0.000017 0.000000 0.000001 -0.000076 -0.025813 13 C -0.002897 0.001057 -0.000025 0.000096 -0.004485 0.078548 14 C 0.032404 -0.011842 0.000524 0.001228 -0.022468 -0.107767 15 C 0.002920 -0.000849 0.000029 0.000297 -0.008407 -0.245392 16 C 0.002384 -0.000399 0.000011 0.000018 0.000115 0.010486 17 C 0.000306 -0.000075 0.000002 0.000019 -0.000520 -0.005657 18 C 0.000110 -0.000001 -0.000001 -0.000013 0.000111 0.016347 19 C -0.000011 -0.000043 0.000002 -0.000055 0.001489 -0.018873 20 C -0.000043 0.000119 -0.000014 -0.000297 0.006445 0.139901 21 C 0.013378 -0.002632 0.000417 0.002407 -0.024062 0.214031 22 C 0.102237 -0.100002 0.009310 0.003485 0.039460 0.151256 23 C 0.660730 -0.131074 0.019153 0.007198 -0.030928 -0.003902 24 C -0.284367 0.032957 0.013134 0.006584 -0.000301 0.023314 25 C -0.042724 -0.123152 0.052397 0.022692 -0.076982 -0.001439 26 C -0.047652 0.572688 -0.042283 -0.009997 0.006512 -0.000068 27 C -0.033964 0.089922 0.382726 0.026979 -0.015596 -0.000248 28 C -0.006200 0.074502 -0.059385 -0.038779 0.020694 0.000076 29 C 0.037983 -0.102783 0.050953 0.438475 -0.000057 0.000341 30 C -0.030801 0.057315 -0.036917 -0.083141 0.475066 0.001953 31 C 0.003413 0.005187 -0.060748 -0.043847 0.005136 0.000012 32 H -0.000001 0.000000 -0.000000 0.000000 -0.000001 -0.001239 33 H 0.000225 -0.000013 0.000000 0.000000 -0.000027 0.007834 34 H -0.000415 0.000006 -0.000000 -0.000003 0.000189 0.004761 35 H 0.000000 -0.000000 0.000000 0.000000 -0.000002 -0.000070 36 H -0.002782 0.001493 -0.000095 0.000269 -0.009636 -0.040983 37 H 0.811602 -0.053235 0.003611 0.000089 -0.003396 -0.000010 38 H -0.053235 0.721167 -0.019301 0.001066 -0.000046 0.000011 39 H 0.003611 -0.019301 0.618885 -0.000146 0.001073 -0.000001 40 H 0.000089 0.001066 -0.000146 0.610404 -0.016791 -0.000014 41 H -0.003396 -0.000046 0.001073 -0.016791 0.669148 0.000545 42 H -0.000010 0.000011 -0.000001 -0.000014 0.000545 0.744697 43 H 0.000219 0.000121 -0.000005 0.000015 -0.000457 -0.067854 43 1 S -0.018359 2 F -0.000105 3 F 0.003206 4 O 0.001750 5 H -0.006820 6 N -0.001897 7 N 0.010091 8 N -0.060394 9 N -0.003621 10 N 0.000000 11 C -0.011161 12 C 0.004504 13 C 0.545147 14 C 0.021555 15 C 0.048587 16 C -0.015011 17 C 0.004940 18 C -0.007037 19 C 0.002510 20 C -0.065517 21 C -0.043515 22 C -0.071813 23 C 0.023498 24 C -0.013784 25 C 0.001098 26 C 0.003019 27 C 0.000616 28 C -0.000111 29 C -0.000567 30 C -0.004552 31 C -0.000006 32 H 0.001010 33 H -0.009217 34 H -0.005598 35 H -0.000013 36 H 0.003966 37 H 0.000219 38 H 0.000121 39 H -0.000005 40 H 0.000015 41 H -0.000457 42 H -0.067854 43 H 0.651282 Mulliken charges: 1 1 S -0.569443 2 F -0.323109 3 F -0.296603 4 O -0.448534 5 H 0.290786 6 N -0.424041 7 N -0.297706 8 N 0.148627 9 N -0.239287 10 N -0.237960 11 C 0.289616 12 C 0.313453 13 C -0.219050 14 C 1.089362 15 C 1.223086 16 C -0.099354 17 C -0.248304 18 C 0.238082 19 C -0.297220 20 C -0.700961 21 C -0.370698 22 C 0.641359 23 C 0.788852 24 C -0.448970 25 C 0.645346 26 C -0.353414 27 C -0.372687 28 C 0.832424 29 C -0.301862 30 C -0.059041 31 C -0.662104 32 H 0.016321 33 H 0.011701 34 H 0.018416 35 H 0.059469 36 H 0.051904 37 H 0.035474 38 H -0.022538 39 H 0.068997 40 H 0.073293 41 H -0.000195 42 H 0.076232 43 H 0.080282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.569443 2 F -0.323109 3 F -0.296603 4 O -0.157748 6 N -0.424041 7 N -0.297706 8 N 0.148627 9 N -0.239287 10 N -0.237960 11 C 0.305936 12 C 0.325154 13 C -0.062537 14 C 1.089362 15 C 1.223086 16 C -0.080937 17 C -0.248304 18 C 0.297551 19 C -0.297220 20 C -0.700961 21 C -0.318794 22 C 0.641359 23 C 0.824326 24 C -0.448970 25 C 0.645346 26 C -0.375952 27 C -0.303690 28 C 0.832424 29 C -0.228570 30 C -0.059236 31 C -0.662104 Electronic spatial extent (au): = 102084.1307 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1151 Y= -7.7210 Z= 4.7520 Tot= 9.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -188.9684 YY= -297.4678 ZZ= -200.0354 XY= -8.1361 XZ= 32.6083 YZ= -38.7464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.8555 YY= -68.6439 ZZ= 28.7884 XY= -8.1361 XZ= 32.6083 YZ= -38.7464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1189.8126 YYY= -5515.9909 ZZZ= -5322.9629 XYY= -530.9290 XXY= -1437.2378 XXZ= -1200.7238 XZZ= 1.4563 YZZ= -2358.3583 YYZ= -2031.4151 XYZ= 166.3527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8145.8163 YYYY= -80448.4591 ZZZZ= -112303.4122 XXXY= -8574.3595 XXXZ= -5633.9172 YYYX= -10383.3578 YYYZ= -38054.8877 ZZZX= -1620.3849 ZZZY= -52018.3545 XXYY= -12745.2260 XXZZ= -12947.1840 YYZZ= -35906.3268 XXYZ= -9361.0625 YYXZ= -1157.9915 ZZXY= -352.0458 N-N= 2.787128310027D+03 E-N=-9.687305999439D+03 KE= 1.749019614738D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\29-Jun-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413_B3LYP_n -hexane_UV\\0,1\S,0,2.177173,5.322856,7.730769\F,0,-0.341231,7.440018, 1.383434\F,0,2.915623,10.185426,4.810313\O,0,2.685857,5.923681,5.01632 7\H,0,1.734685,5.741371,4.992849\N,0,5.232847,6.059824,1.634852\N,0,4. 966878,8.136991,2.516458\N,0,4.760961,7.180742,3.466586\N,0,1.865841,7 .708022,8.759968\N,0,-0.068939,9.176327,15.990334\C,0,5.244869,7.41162 4,1.444662\C,0,4.921529,5.954219,2.915364\C,0,4.39556,7.545135,4.81953 3\C,0,2.88291,7.327504,5.122017\C,0,1.989007,8.115134,4.089765\C,0,1.1 84001,7.418086,3.178645\C,0,0.434392,8.130208,2.248613\C,0,0.408388,9. 530904,2.237435\C,0,1.238084,10.186554,3.120793\C,0,2.025776,9.511051, 4.009958\C,0,2.528757,7.836983,6.469166\C,0,2.184885,7.111529,7.599865 \C,0,1.744781,5.48112,9.373387\C,0,1.628072,6.824102,9.75051\C,0,1.265 933,7.308143,11.097399\C,0,1.078993,6.425112,12.174343\C,0,0.735749,6. 900971,13.432918\C,0,0.573058,8.281289,13.638889\C,0,0.760035,9.173035 ,12.568959\C,0,1.102827,8.687299,11.314407\C,0,0.21882,8.776016,14.936 415\H,0,5.470376,7.872763,0.4931\H,0,4.800223,5.041086,3.478765\H,0,1. 170412,6.336592,3.133241\H,0,-0.299867,10.041794,1.588203\H,0,2.529011 ,8.913008,6.599092\H,0,1.589671,4.602992,9.983521\H,0,1.20514,5.35637, 12.0403\H,0,0.594294,6.21262,14.258587\H,0,0.635074,10.238379,12.72791 9\H,0,1.248087,9.369635,10.485578\H,0,4.64954,8.594084,4.953662\H,0,4. 96692,6.9354,5.5241\\Version=ES64L-G16RevA.03\HF=-1755.1557226\RMSD=5. 482e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 15 hours 16 minutes 20.7 seconds. Elapsed time: 0 days 3 hours 49 minutes 20.0 seconds. File lengths (MBytes): RWF= 4592 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 14:14:33 2023.