Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_B3LYP_6311Gdp_methanol_UV.com Output=isavuconazole_2113413_B3LYP_6311Gdp_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-34402.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= 34404. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 5-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_B3LYP_6311Gdp_methanol_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=3,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; --------------------------------------- isavuconazole_2113413_B3LYP_methanol_UV --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.10909 5.35112 7.70954 F -0.40542 7.46023 1.40539 F 2.91037 10.17827 4.78867 O 2.6537 5.92664 5.01969 H 1.72104 5.72598 4.87062 N 5.32733 6.02833 1.71023 N 4.96279 8.10125 2.53509 N 4.76981 7.16189 3.50293 N 1.85005 7.73833 8.74422 N -0.00079 9.11389 16.00358 C 5.29329 7.37268 1.4845 C 4.99176 5.93469 2.98625 C 4.37593 7.53446 4.84799 C 2.84803 7.32928 5.10507 C 1.9725 8.11599 4.07453 C 1.14214 7.42365 3.1839 C 0.397 8.15371 2.27285 C 0.40566 9.54415 2.23214 C 1.24646 10.24977 3.09336 C 1.99971 9.50869 3.96289 C 2.49696 7.84723 6.45572 C 2.1487 7.13225 7.57695 C 1.70602 5.51412 9.33108 C 1.60902 6.87216 9.72605 C 1.26394 7.33595 11.08182 C 1.12847 6.43572 12.14937 C 0.80343 6.88909 13.41956 C 0.60757 8.25973 13.63982 C 0.7414 9.16905 12.57889 C 1.06773 8.70664 11.31413 C 0.27123 8.73161 14.94697 H 5.52281 7.82172 0.53004 H 4.90091 5.02998 3.56542 H 1.08835 6.34421 3.14764 H -0.2735 10.04299 1.54439 H 2.51979 8.92259 6.58632 H 1.54793 4.63734 9.94093 H 1.28089 5.37419 12.00498 H 0.70291 6.18815 14.23793 H 0.58964 10.22704 12.75001 H 1.17075 9.40512 10.49475 H 4.65002 8.57446 4.99605 H 4.9196 6.91165 5.55874 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.109091 5.351116 7.709541 2 9 0 -0.405415 7.460230 1.405387 3 9 0 2.910366 10.178272 4.788674 4 8 0 2.653699 5.926638 5.019693 5 1 0 1.721040 5.725983 4.870620 6 7 0 5.327335 6.028334 1.710231 7 7 0 4.962789 8.101245 2.535091 8 7 0 4.769809 7.161894 3.502925 9 7 0 1.850053 7.738328 8.744224 10 7 0 -0.000788 9.113886 16.003578 11 6 0 5.293287 7.372679 1.484495 12 6 0 4.991756 5.934687 2.986249 13 6 0 4.375931 7.534460 4.847987 14 6 0 2.848029 7.329284 5.105070 15 6 0 1.972498 8.115992 4.074533 16 6 0 1.142143 7.423654 3.183901 17 6 0 0.397000 8.153711 2.272848 18 6 0 0.405657 9.544153 2.232137 19 6 0 1.246455 10.249772 3.093357 20 6 0 1.999709 9.508689 3.962890 21 6 0 2.496962 7.847231 6.455722 22 6 0 2.148695 7.132245 7.576953 23 6 0 1.706022 5.514125 9.331085 24 6 0 1.609015 6.872164 9.726047 25 6 0 1.263937 7.335945 11.081822 26 6 0 1.128469 6.435716 12.149367 27 6 0 0.803428 6.889093 13.419557 28 6 0 0.607570 8.259732 13.639819 29 6 0 0.741396 9.169047 12.578894 30 6 0 1.067734 8.706644 11.314128 31 6 0 0.271227 8.731615 14.946971 32 1 0 5.522814 7.821723 0.530043 33 1 0 4.900906 5.029976 3.565418 34 1 0 1.088351 6.344212 3.147636 35 1 0 -0.273499 10.042995 1.544392 36 1 0 2.519794 8.922590 6.586324 37 1 0 1.547929 4.637340 9.940929 38 1 0 1.280888 5.374188 12.004980 39 1 0 0.702908 6.188145 14.237934 40 1 0 0.589635 10.227038 12.750009 41 1 0 1.170753 9.405121 10.494753 42 1 0 4.650023 8.574461 4.996050 43 1 0 4.919600 6.911651 5.558737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.107282 0.000000 3 F 5.698679 5.461574 0.000000 4 O 2.804123 4.977277 4.265635 0.000000 5 H 2.889737 4.420098 4.609131 0.965577 0.000000 6 N 6.841596 5.916729 5.704431 4.255727 4.804668 7 N 6.517801 5.523110 3.688512 4.029151 4.648172 8 N 5.296598 5.592103 3.769511 2.881729 3.636952 9 N 2.614661 7.682643 4.766966 4.219028 4.367034 10 N 9.348854 14.697125 11.635369 11.740979 11.763730 11 C 7.278531 5.699923 4.946439 4.642853 5.190221 12 C 5.564153 5.827166 5.058551 3.098624 3.780475 13 C 4.253710 5.892222 3.023432 2.362342 3.212405 14 C 3.352976 4.928458 2.867181 1.418615 1.973739 15 C 4.569079 3.634396 2.375414 2.480047 2.531626 16 C 5.070682 2.357835 3.645522 2.809981 2.462160 17 C 6.351647 1.370137 4.092094 4.194961 3.794122 18 C 7.105294 2.384133 3.634770 5.090243 4.823924 19 C 6.786024 3.655060 2.376513 4.937671 4.883499 20 C 5.597747 4.064680 1.399842 3.791520 3.900063 21 C 2.820123 5.837760 2.895463 2.403211 2.759401 22 C 1.786496 6.687247 4.199157 2.871950 3.079724 23 C 1.678821 8.429839 6.621043 4.433549 4.465519 24 C 2.574871 8.581208 6.082887 4.912754 4.990135 25 C 4.003262 9.820162 7.098821 6.377068 6.432725 26 C 4.674402 10.901171 8.447584 7.308744 7.337235 27 C 6.055940 12.088332 9.473649 8.654914 8.676356 28 C 6.773685 12.302303 9.344861 9.161689 9.195572 29 C 6.337017 11.361448 8.149263 8.444622 8.498934 30 C 5.033591 10.094893 6.938482 7.061418 7.129512 31 C 8.196701 13.617957 10.594757 10.587489 10.614548 32 H 8.324818 6.003399 5.523961 5.655097 6.138910 33 H 5.007107 6.223256 5.653632 2.822917 3.507068 34 H 4.779030 2.551914 4.551127 2.475738 1.936795 35 H 8.105524 2.589865 4.547600 6.131117 5.803324 36 H 3.766393 6.126782 2.227292 3.383488 3.714828 37 H 2.409040 9.199986 7.687906 5.206110 5.188752 38 H 4.374614 10.933735 8.820969 7.140311 7.156576 39 H 6.730370 12.942984 10.492021 9.426025 9.433809 40 H 7.175631 11.719462 8.292830 9.083589 9.144635 41 H 5.007279 9.427804 6.015260 6.653965 6.743126 42 H 4.920297 6.300145 2.375210 3.316148 4.087603 43 H 3.867840 6.775473 3.911628 2.528859 3.479957 6 7 8 9 10 6 N 0.000000 7 N 2.260586 0.000000 8 N 2.193068 1.362470 0.000000 9 N 8.030730 6.955154 6.027310 0.000000 10 N 15.563075 14.389673 13.521656 7.616823 0.000000 11 C 1.363591 1.320526 2.095834 8.043210 15.551939 12 C 1.322726 2.213223 1.349908 6.802771 14.299778 13 C 3.608199 2.452577 1.450220 4.647826 12.087078 14 C 4.400496 3.416566 2.507614 3.795618 11.405176 15 C 4.604690 3.363323 3.010314 4.686538 12.132261 16 C 4.651285 3.934135 3.651062 5.614031 12.981036 17 C 5.398330 4.573615 4.649543 6.645496 13.770008 18 C 6.070938 4.789699 5.131850 6.910467 13.784154 19 C 6.032177 4.328853 4.702846 6.213210 13.019972 20 C 5.316055 3.577618 3.659572 5.100758 12.212126 21 C 5.817137 4.638553 3.788737 2.380671 9.950112 22 C 6.763194 5.854781 4.844463 1.348720 8.919371 23 C 8.453149 7.967764 6.787443 2.304827 7.771335 24 C 8.876444 8.029215 6.985829 1.331284 6.857418 25 C 10.297950 9.344185 8.352312 2.443319 5.383706 26 C 11.259307 10.483811 9.409976 3.716515 4.827293 27 C 12.582327 11.714999 10.683922 4.865734 3.503374 28 C 13.021920 11.929293 11.012997 5.077645 2.585930 29 C 12.207487 10.947070 10.130646 4.240374 3.504617 30 C 10.842158 9.623380 8.781031 2.855532 4.826855 31 C 14.425091 13.283933 12.396268 6.477143 1.156089 32 H 2.155760 2.100471 3.136944 8.998272 16.480599 33 H 2.149483 3.240077 2.136859 6.592640 13.979011 34 H 4.487193 4.298098 3.787871 5.817693 13.195930 35 H 6.893065 5.671912 6.129564 7.852295 14.491573 36 H 6.327344 4.801596 4.203566 2.550992 9.750621 37 H 9.163142 8.860381 7.629009 3.337590 7.693744 38 H 11.080772 10.520078 9.362340 4.067633 5.622884 39 H 13.354932 12.600122 11.520776 5.822359 3.488932 40 H 12.726021 11.313179 10.600827 4.881459 3.489043 41 H 10.288231 8.912679 8.177465 2.510777 5.639546 42 H 4.211665 2.525485 2.058911 4.752658 11.961885 43 H 3.969571 3.249528 2.076396 4.500316 11.753925 11 12 13 14 15 11 C 0.000000 12 C 2.100954 0.000000 13 C 3.490099 2.530728 0.000000 14 C 4.369180 3.321125 1.562905 0.000000 15 C 4.276500 3.880512 2.590927 1.564439 0.000000 16 C 4.485819 4.132264 3.638522 2.570962 1.400731 17 C 5.020472 5.152164 4.779823 3.835193 2.393676 18 C 5.400296 5.884661 5.161842 4.373165 2.808747 19 C 5.219478 5.714780 4.499474 3.891180 2.458223 20 C 4.642482 4.762317 3.213628 2.602696 1.397430 21 C 5.723437 4.681780 2.492622 1.488549 2.453030 22 C 6.860343 5.530977 3.545365 2.576451 3.642218 23 C 8.825626 7.157504 5.595385 4.739007 5.871291 24 C 9.041435 7.599123 5.647117 4.805990 5.798175 25 C 10.408924 9.022110 6.970266 6.183119 7.086087 26 C 11.487519 9.956844 8.066189 7.305989 8.290878 27 C 12.760815 11.283036 9.308657 8.573497 9.497446 28 C 13.057362 11.752679 9.592855 8.872842 9.663249 29 C 12.125689 10.979321 8.697623 7.980017 8.657291 30 C 10.782228 9.614326 7.357252 6.604466 7.319782 31 C 14.432812 13.159220 10.966825 10.269832 11.021943 32 H 1.079491 3.142591 4.476885 5.322391 5.025410 33 H 3.157920 1.078050 2.862346 3.445526 4.284655 34 H 4.637377 3.928146 3.887939 2.810406 2.186334 35 H 6.174405 6.832280 6.230866 5.457709 3.893515 36 H 6.010253 5.291380 2.897234 2.200108 2.694295 37 H 9.644743 7.868331 6.506071 5.685275 6.833438 38 H 11.435642 9.768429 8.091268 7.340783 8.419489 39 H 13.606061 12.044039 10.172255 9.450553 10.422244 40 H 12.537285 11.538369 9.166677 8.481887 9.035082 41 H 10.114883 9.111619 6.757108 6.014236 6.597263 42 H 3.766840 3.335339 1.085657 2.193065 2.868541 43 H 4.117237 2.752700 1.090244 2.161397 3.512650 16 17 18 19 20 16 C 0.000000 17 C 1.385005 0.000000 18 C 2.438192 1.391065 0.000000 19 C 2.829492 2.405885 1.395184 0.000000 20 C 2.385291 2.694603 2.353246 1.368460 0.000000 21 C 3.566478 4.690438 5.009169 4.317577 3.036761 22 C 4.516301 5.678500 6.117396 5.534948 4.327948 23 C 6.461589 7.648507 8.266023 7.845177 6.697784 24 C 6.581929 7.659081 8.046507 7.451997 6.349637 25 C 7.899347 8.889226 9.161318 8.503309 7.479396 26 C 9.019744 10.051477 10.418075 9.827119 8.787527 27 C 10.255200 11.225576 11.505039 10.868341 9.885440 28 C 10.502905 11.369416 11.481538 10.751572 9.856008 29 C 9.564146 10.361665 10.358996 9.560254 8.714025 30 C 8.231172 9.082971 9.144524 8.366257 7.453359 31 C 11.867564 12.687915 12.741479 11.990164 11.146368 32 H 5.137285 5.424164 5.661200 5.545561 5.200246 33 H 4.472533 5.631485 6.508663 6.389376 5.351056 34 H 1.081390 2.125443 3.397622 3.909136 3.392510 35 H 3.398967 2.132982 1.087699 2.179979 3.361858 36 H 3.964999 4.868624 4.880047 3.947610 2.737957 37 H 7.320221 8.514045 9.209076 8.858867 7.724707 38 H 9.057096 10.159793 10.661290 10.158225 9.071164 39 H 11.131534 12.129316 12.469575 11.874083 10.875856 40 H 9.983719 10.682074 10.541623 9.678991 8.928482 41 H 7.574667 8.352511 8.299128 7.449821 6.585069 42 H 4.112598 5.067649 5.156953 4.243958 2.994055 43 H 4.491233 5.726578 6.194515 5.541944 4.221030 21 22 23 24 25 21 C 0.000000 22 C 1.374647 0.000000 23 C 3.786381 2.427190 0.000000 24 C 3.526221 2.231032 1.417630 0.000000 25 C 4.814828 3.620552 2.565063 1.473872 0.000000 26 C 6.023516 4.736347 3.020863 2.508763 1.403003 27 C 7.230566 6.000407 4.406906 3.780380 2.424201 28 C 7.439839 6.356464 5.225911 4.271516 2.797776 29 C 6.505570 5.581081 4.983696 3.763930 2.423744 30 C 5.136671 4.196866 3.812092 2.486022 1.404022 31 C 8.822547 7.771746 6.629408 5.701340 4.227617 32 H 6.653578 7.843405 9.866674 10.039222 11.389208 33 H 4.697843 5.299680 6.609433 7.223818 8.662642 34 H 3.897010 4.622140 6.269418 6.620069 7.997854 35 H 6.051281 7.122590 9.222893 8.974269 10.032667 36 H 1.083501 2.079518 4.451244 3.858967 4.929921 37 H 4.832259 3.489105 1.079655 2.245962 2.943596 38 H 6.195889 4.842652 2.711095 2.746841 2.168179 39 H 8.156839 6.881155 5.053485 4.652530 3.404885 40 H 6.994242 6.226469 5.928483 4.630190 3.405283 41 H 4.527651 3.825689 4.096399 2.683068 2.152864 42 H 2.700959 3.872685 6.068387 5.875238 7.073621 43 H 2.747557 3.435080 5.148861 5.322406 6.636894 26 27 28 29 30 26 C 0.000000 27 C 1.387294 0.000000 28 C 2.412430 1.401973 0.000000 29 C 2.793818 2.430793 1.403683 0.000000 30 C 2.420419 2.793954 2.412534 1.385621 0.000000 31 C 3.719221 2.451758 1.429841 2.453608 3.719220 32 H 12.499599 13.757979 14.007773 13.032730 11.701594 33 H 9.481116 10.832807 11.417426 10.755286 9.394339 34 H 9.002285 10.290308 10.676435 9.851330 8.501359 35 H 11.289086 12.333954 12.257882 11.115486 9.951506 36 H 6.250422 7.333082 7.338104 6.255744 4.950479 37 H 2.878767 4.210169 5.261918 5.305254 4.321516 38 H 1.082091 2.126954 3.384142 3.875743 3.409982 39 H 2.145811 1.082208 2.158310 3.411696 3.876155 40 H 3.876240 3.411140 2.159254 1.082431 2.145211 41 H 3.399544 3.875539 3.394191 2.140963 1.081600 42 H 8.255030 9.412344 9.547524 8.551633 7.264184 43 H 7.618109 8.873324 9.258229 8.475602 7.154257 31 32 33 34 35 31 C 0.000000 32 H 15.370585 0.000000 33 H 12.832607 4.170626 0.000000 34 H 12.066138 5.357172 4.054298 0.000000 35 H 13.477595 6.289690 7.482605 4.255117 0.000000 36 H 8.659847 6.848984 5.472478 4.530081 5.871871 37 H 6.591928 10.700691 7.214136 7.019505 10.150889 38 H 4.576794 12.476319 9.189626 8.912382 11.560181 39 H 2.675504 14.622118 11.526801 11.098091 13.301851 40 H 2.676624 13.395871 11.399703 10.369697 11.240317 41 H 4.591841 10.988313 9.003978 7.959653 9.088548 42 H 10.872874 4.612331 3.830538 4.590877 6.189637 43 H 10.632901 5.145859 2.741235 4.562221 7.272452 36 37 38 39 40 36 H 0.000000 37 H 5.528224 0.000000 38 H 6.594534 2.207841 0.000000 39 H 8.326188 4.645784 2.445950 0.000000 40 H 6.589242 6.328821 4.958130 4.305741 0.000000 41 H 4.162759 4.814636 4.305965 4.957743 2.469701 42 H 2.681052 7.041004 8.409395 10.328923 8.907393 43 H 3.295281 5.978651 7.560295 9.676384 9.025230 41 42 43 41 H 0.000000 42 H 6.559806 0.000000 43 H 6.680980 1.776014 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): 0.3067813 0.0580195 0.0547827 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 2788.5641387213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.37D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.92D-07 NBFU= 980 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= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2319 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1808. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2867 1382. Error on total polarization charges = 0.02608 SCF Done: E(RB3LYP) = -1755.17839776 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.13197830D+03 **** Warning!!: The smallest alpha delta epsilon is 0.31238518D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 37743627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1299. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2319 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1808. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2867 1382. 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 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 New state 9 was old state 12 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 114 NMult 100 NNew 14 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2614 -1.2175 2.1526 6.1843 0.1217 2 -0.1119 0.4050 -0.9594 1.0969 0.0366 3 0.2651 -0.3813 1.1154 1.4598 0.0667 4 0.5252 0.1140 -1.7534 3.3631 0.1967 5 0.0664 0.1797 -0.1401 0.0563 0.0036 6 -0.0304 0.2132 0.2039 0.0879 0.0057 7 -0.1202 -0.0431 0.5158 0.2824 0.0190 8 -0.0482 0.0726 -0.0063 0.0076 0.0006 9 0.1396 0.0529 -0.4277 0.2052 0.0158 10 0.3048 0.0720 -0.6425 0.5109 0.0405 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0078 0.0362 -0.0636 0.0054 0.1224 2 0.0057 -0.0203 0.0477 0.0027 0.0363 3 -0.0181 0.0261 -0.0763 0.0068 0.0665 4 -0.0462 -0.0101 0.1536 0.0258 0.1962 5 -0.0066 -0.0174 0.0135 0.0005 0.0037 6 0.0031 -0.0206 -0.0198 0.0008 0.0057 7 0.0121 0.0045 -0.0521 0.0029 0.0190 8 0.0052 -0.0082 0.0006 0.0001 0.0006 9 -0.0157 -0.0062 0.0497 0.0028 0.0159 10 -0.0370 -0.0086 0.0762 0.0073 0.0407 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.2730 0.3531 0.2721 2 0.7592 -0.1557 -0.1736 3 -1.5179 0.2527 0.3629 4 1.9923 -1.3037 0.5435 5 0.7244 -0.1807 0.0699 6 0.0763 0.1309 -0.1168 7 -0.8433 0.3568 -0.1402 8 0.0441 0.0816 -0.1766 9 0.8885 -0.2848 -0.3021 10 1.1539 -0.7863 0.8472 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0542 1.1791 -1.5842 -0.0136 -0.2101 -0.6382 2 0.0422 -0.6193 1.1751 0.0049 0.1432 0.5275 3 -0.1317 0.7677 -1.9694 -0.2069 -0.2656 -0.8777 4 -0.4408 -0.1924 5.0246 -0.7055 -0.1585 2.1662 5 -0.1893 -0.4559 -0.3325 -0.0978 0.1683 -0.1749 6 0.0518 -0.4553 -0.5840 -0.0509 -0.0240 -0.6317 7 0.0863 0.1282 -1.9973 0.1846 0.0801 -0.6549 8 0.0465 -0.2369 0.0688 0.0273 0.0007 -0.0321 9 -0.2556 -0.1670 1.1340 -0.1795 0.1390 0.6098 10 -0.4889 -0.2191 1.6721 -0.5378 0.0326 0.8735 <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 46.9436 -40.1469 120.9893 42.5953 86.92 2 -14.0093 -8.0167 11.2042 -3.6073 91.06 3 8.4321 -1.2605 57.9290 21.7002 87.24 4 -53.6416 -0.5199 91.8789 12.5725 89.32 5 21.0199 -4.9356 -20.9884 -1.6347 92.21 6 0.4748 -1.5577 0.0007 -0.3607 91.54 7 -3.7579 -4.3066 -1.1409 -3.0685 91.51 8 -2.3546 -0.1863 -0.8621 -1.1343 106.23 9 -65.0319 -90.6653 -10.6492 -55.4488 121.95 10 91.0308 90.6907 -11.6944 56.6757 78.15 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) 1 235.3519 304.0305 -414.2288 41.7179 2 60.0851 44.5943 -117.7826 -4.3677 3 284.5292 68.1451 -286.2459 22.1428 4 -739.9484 105.0633 673.9116 13.0088 5 -33.9938 22.9576 6.9188 -1.3725 6 1.6392 -19.7367 16.8415 -0.4187 7 -71.6840 10.8751 51.1436 -3.2218 8 1.5017 -4.1901 -0.7888 -1.1591 9 -87.6946 10.6559 -91.3632 -56.1340 10 -248.7171 40.0531 384.9488 58.7616 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0020 -0.0440 -0.1370 0.1831 0.1220 2 -0.0006 -0.0082 -0.0458 0.0547 0.0365 3 -0.0048 -0.0100 -0.0852 0.0999 0.0666 4 -0.0242 -0.0012 -0.2693 0.2947 0.1965 5 -0.0004 -0.0031 -0.0019 0.0055 0.0036 6 -0.0001 -0.0044 -0.0040 0.0085 0.0057 7 -0.0015 -0.0002 -0.0269 0.0285 0.0190 8 -0.0003 -0.0006 -0.0000 0.0009 0.0006 9 -0.0022 -0.0003 -0.0212 0.0238 0.0158 10 -0.0113 -0.0006 -0.0490 0.0609 0.0406 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8031 eV 1543.75 nm f=0.1217 =0.000 107 ->109 0.11253 108 ->109 0.77319 108 <-109 -0.34077 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1755.14888295 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 1.3607 eV 911.17 nm f=0.0366 =0.000 107 ->109 0.69617 108 ->109 -0.12790 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.8639 eV 665.18 nm f=0.0667 =0.000 106 ->109 0.69726 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.3874 eV 519.33 nm f=0.1967 =0.000 105 ->109 0.67730 108 ->110 -0.13836 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.6037 eV 476.19 nm f=0.0036 =0.000 104 ->109 0.60806 108 ->110 0.35280 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.6280 eV 471.78 nm f=0.0057 =0.000 104 ->109 -0.33932 105 ->109 0.16264 108 ->110 0.59362 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.7499 eV 450.87 nm f=0.0190 =0.000 103 ->109 0.70119 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.0719 eV 403.61 nm f=0.0006 =0.000 102 ->109 0.70436 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.1503 eV 393.56 nm f=0.0158 =0.000 99 ->109 -0.13479 100 ->109 0.57697 101 ->109 0.37936 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.2332 eV 383.47 nm f=0.0405 =0.000 98 ->109 0.12314 99 ->109 0.17266 100 ->109 -0.34081 101 ->109 0.57876 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.94164 -24.69299 -24.68140 -19.17031 -14.41661 Alpha occ. eigenvalues -- -14.36606 -14.35285 -14.33354 -14.32122 -10.29689 Alpha occ. eigenvalues -- -10.28474 -10.26965 -10.26848 -10.26025 -10.25640 Alpha occ. eigenvalues -- -10.25024 -10.25011 -10.24495 -10.23939 -10.23408 Alpha occ. eigenvalues -- -10.23073 -10.22782 -10.21600 -10.21371 -10.21304 Alpha occ. eigenvalues -- -10.21079 -10.20641 -10.19208 -10.18038 -10.14865 Alpha occ. eigenvalues -- -8.02551 -5.98777 -5.98413 -5.98300 -1.22585 Alpha occ. eigenvalues -- -1.20964 -1.09666 -1.08003 -1.01884 -0.93573 Alpha occ. eigenvalues -- -0.92368 -0.90123 -0.87787 -0.86254 -0.85791 Alpha occ. eigenvalues -- -0.85193 -0.82032 -0.78772 -0.78629 -0.75690 Alpha occ. eigenvalues -- -0.74635 -0.73411 -0.68613 -0.67711 -0.64784 Alpha occ. eigenvalues -- -0.64538 -0.62954 -0.61978 -0.61757 -0.60777 Alpha occ. eigenvalues -- -0.59616 -0.58186 -0.56522 -0.56032 -0.54411 Alpha occ. eigenvalues -- -0.53451 -0.52773 -0.51770 -0.50863 -0.50439 Alpha occ. eigenvalues -- -0.49508 -0.48397 -0.47518 -0.47318 -0.46942 Alpha occ. eigenvalues -- -0.46861 -0.45734 -0.45485 -0.44928 -0.44563 Alpha occ. eigenvalues -- -0.44066 -0.43714 -0.43208 -0.42523 -0.42428 Alpha occ. eigenvalues -- -0.41991 -0.40549 -0.39767 -0.39127 -0.38968 Alpha occ. eigenvalues -- -0.38728 -0.38003 -0.37095 -0.35957 -0.35849 Alpha occ. eigenvalues -- -0.35036 -0.34121 -0.33800 -0.33076 -0.32783 Alpha occ. eigenvalues -- -0.30841 -0.30141 -0.29180 -0.28538 -0.27392 Alpha occ. eigenvalues -- -0.26344 -0.24531 -0.20250 Alpha virt. eigenvalues -- -0.17126 -0.09389 -0.04773 -0.03646 -0.02309 Alpha virt. eigenvalues -- -0.02094 -0.01824 -0.01206 -0.00598 -0.00414 Alpha virt. eigenvalues -- 0.00161 0.00500 0.00730 0.00880 0.01155 Alpha virt. eigenvalues -- 0.01294 0.01966 0.02144 0.02574 0.02842 Alpha virt. eigenvalues -- 0.03083 0.03391 0.03777 0.03988 0.04516 Alpha virt. eigenvalues -- 0.04643 0.04945 0.05155 0.05716 0.05844 Alpha virt. eigenvalues -- 0.06173 0.06370 0.06589 0.07012 0.07336 Alpha virt. eigenvalues -- 0.07496 0.07752 0.08088 0.08327 0.08467 Alpha virt. eigenvalues -- 0.08756 0.09192 0.09675 0.09756 0.10100 Alpha virt. eigenvalues -- 0.10350 0.10415 0.10558 0.10660 0.11082 Alpha virt. eigenvalues -- 0.11402 0.11425 0.11875 0.12100 0.12256 Alpha virt. eigenvalues -- 0.12413 0.12467 0.12567 0.12810 0.12936 Alpha virt. eigenvalues -- 0.12987 0.13306 0.13439 0.13620 0.13841 Alpha virt. eigenvalues -- 0.13936 0.14188 0.14365 0.14681 0.14910 Alpha virt. eigenvalues -- 0.15171 0.15453 0.15509 0.15902 0.15932 Alpha virt. eigenvalues -- 0.16294 0.16540 0.16762 0.17147 0.17430 Alpha virt. eigenvalues -- 0.17610 0.18087 0.18238 0.18366 0.18550 Alpha virt. eigenvalues -- 0.18579 0.18786 0.19098 0.19397 0.19532 Alpha virt. eigenvalues -- 0.19840 0.20125 0.20318 0.20433 0.20684 Alpha virt. eigenvalues -- 0.20943 0.21359 0.21579 0.21958 0.22115 Alpha virt. eigenvalues -- 0.22296 0.22614 0.22640 0.22961 0.23089 Alpha virt. eigenvalues -- 0.23463 0.23634 0.23701 0.23940 0.24286 Alpha virt. eigenvalues -- 0.24588 0.24711 0.24843 0.25192 0.25435 Alpha virt. eigenvalues -- 0.25506 0.25728 0.25965 0.26332 0.26410 Alpha virt. eigenvalues -- 0.26792 0.26929 0.27104 0.27452 0.27793 Alpha virt. eigenvalues -- 0.27920 0.28226 0.28447 0.28602 0.28683 Alpha virt. eigenvalues -- 0.29082 0.29399 0.29671 0.29981 0.29991 Alpha virt. eigenvalues -- 0.30392 0.30508 0.30901 0.31264 0.31725 Alpha virt. eigenvalues -- 0.31843 0.32186 0.32291 0.32739 0.33171 Alpha virt. eigenvalues -- 0.33378 0.33745 0.33875 0.34077 0.34617 Alpha virt. eigenvalues -- 0.34725 0.35143 0.35481 0.35633 0.35836 Alpha virt. eigenvalues -- 0.36522 0.36634 0.36840 0.37429 0.37724 Alpha virt. eigenvalues -- 0.37764 0.37912 0.38740 0.38971 0.39265 Alpha virt. eigenvalues -- 0.39598 0.40050 0.40473 0.40664 0.40824 Alpha virt. eigenvalues -- 0.40883 0.41657 0.42037 0.42318 0.42627 Alpha virt. eigenvalues -- 0.43189 0.43373 0.43525 0.43754 0.44273 Alpha virt. eigenvalues -- 0.44492 0.44705 0.45324 0.45856 0.46043 Alpha virt. eigenvalues -- 0.46377 0.46463 0.47131 0.47400 0.47668 Alpha virt. eigenvalues -- 0.47755 0.48234 0.48850 0.49388 0.49834 Alpha virt. eigenvalues -- 0.50239 0.50363 0.50551 0.51252 0.51582 Alpha virt. eigenvalues -- 0.51895 0.52386 0.52556 0.52945 0.53390 Alpha virt. eigenvalues -- 0.53974 0.54249 0.54436 0.55091 0.55624 Alpha virt. eigenvalues -- 0.55857 0.56049 0.56670 0.56877 0.57236 Alpha virt. eigenvalues -- 0.57451 0.57688 0.57783 0.58180 0.58838 Alpha virt. eigenvalues -- 0.59042 0.59569 0.59809 0.60138 0.60554 Alpha virt. eigenvalues -- 0.60865 0.61115 0.61683 0.61805 0.62384 Alpha virt. eigenvalues -- 0.62842 0.63335 0.63491 0.64049 0.64131 Alpha virt. eigenvalues -- 0.64619 0.64999 0.65529 0.65755 0.65928 Alpha virt. eigenvalues -- 0.66096 0.66680 0.66915 0.67254 0.67437 Alpha virt. eigenvalues -- 0.67928 0.68508 0.68756 0.69010 0.69287 Alpha virt. eigenvalues -- 0.69515 0.69833 0.70061 0.70461 0.71634 Alpha virt. eigenvalues -- 0.71724 0.72173 0.72327 0.72528 0.72928 Alpha virt. eigenvalues -- 0.73180 0.73457 0.73771 0.74350 0.74497 Alpha virt. eigenvalues -- 0.74686 0.75003 0.75398 0.75617 0.75804 Alpha virt. eigenvalues -- 0.75972 0.76445 0.76984 0.77248 0.77545 Alpha virt. eigenvalues -- 0.77696 0.78104 0.78391 0.78784 0.79326 Alpha virt. eigenvalues -- 0.79705 0.79984 0.80572 0.80685 0.81035 Alpha virt. eigenvalues -- 0.81786 0.82161 0.82298 0.82766 0.83009 Alpha virt. eigenvalues -- 0.83330 0.83871 0.84254 0.84831 0.85159 Alpha virt. eigenvalues -- 0.85531 0.85729 0.86032 0.86775 0.87123 Alpha virt. eigenvalues -- 0.87222 0.87511 0.87844 0.88293 0.88439 Alpha virt. eigenvalues -- 0.88706 0.88995 0.89332 0.89652 0.89780 Alpha virt. eigenvalues -- 0.90235 0.90414 0.90802 0.91313 0.91513 Alpha virt. eigenvalues -- 0.92077 0.92764 0.93135 0.93358 0.93564 Alpha virt. eigenvalues -- 0.94265 0.94473 0.94807 0.95014 0.95320 Alpha virt. eigenvalues -- 0.95680 0.95828 0.96683 0.97175 0.97263 Alpha virt. eigenvalues -- 0.98023 0.98471 0.98873 0.99149 0.99791 Alpha virt. eigenvalues -- 0.99995 1.00420 1.00781 1.01393 1.01882 Alpha virt. eigenvalues -- 1.02387 1.03462 1.03613 1.04190 1.04455 Alpha virt. eigenvalues -- 1.04564 1.05150 1.05312 1.06051 1.07604 Alpha virt. eigenvalues -- 1.07777 1.08326 1.08801 1.08936 1.09583 Alpha virt. eigenvalues -- 1.09863 1.10233 1.10624 1.11302 1.11506 Alpha virt. eigenvalues -- 1.11954 1.12362 1.13291 1.14291 1.14908 Alpha virt. eigenvalues -- 1.15538 1.16415 1.16861 1.17514 1.18014 Alpha virt. eigenvalues -- 1.18341 1.18735 1.19852 1.20390 1.20747 Alpha virt. eigenvalues -- 1.21234 1.22075 1.22594 1.23152 1.23624 Alpha virt. eigenvalues -- 1.24118 1.24757 1.25014 1.26067 1.26461 Alpha virt. eigenvalues -- 1.26818 1.27707 1.28506 1.28670 1.29577 Alpha virt. eigenvalues -- 1.29766 1.30629 1.30912 1.31191 1.31297 Alpha virt. eigenvalues -- 1.32022 1.32510 1.33868 1.34525 1.35035 Alpha virt. eigenvalues -- 1.35295 1.36147 1.37484 1.39005 1.39145 Alpha virt. eigenvalues -- 1.39779 1.40017 1.40537 1.41190 1.41575 Alpha virt. eigenvalues -- 1.42205 1.42279 1.42465 1.43555 1.43858 Alpha virt. eigenvalues -- 1.44559 1.45062 1.45472 1.46206 1.47119 Alpha virt. eigenvalues -- 1.47800 1.48033 1.48866 1.48999 1.50167 Alpha virt. eigenvalues -- 1.50909 1.51450 1.52095 1.53067 1.53511 Alpha virt. eigenvalues -- 1.53933 1.54420 1.54629 1.55666 1.56233 Alpha virt. eigenvalues -- 1.57306 1.57944 1.58373 1.60205 1.60904 Alpha virt. eigenvalues -- 1.61677 1.62637 1.62997 1.63313 1.65809 Alpha virt. eigenvalues -- 1.66428 1.66621 1.67935 1.68121 1.68909 Alpha virt. eigenvalues -- 1.69713 1.69944 1.71862 1.72201 1.73046 Alpha virt. eigenvalues -- 1.73145 1.74001 1.75476 1.75975 1.76879 Alpha virt. eigenvalues -- 1.77949 1.79230 1.79574 1.79767 1.80695 Alpha virt. eigenvalues -- 1.81886 1.83089 1.83719 1.84590 1.85699 Alpha virt. eigenvalues -- 1.86173 1.86361 1.87273 1.88282 1.89930 Alpha virt. eigenvalues -- 1.90114 1.94372 1.95430 1.95657 1.96085 Alpha virt. eigenvalues -- 1.96437 1.97157 1.98201 1.98846 1.99887 Alpha virt. eigenvalues -- 2.01502 2.02186 2.02975 2.03409 2.03645 Alpha virt. eigenvalues -- 2.04347 2.04744 2.05848 2.07291 2.07698 Alpha virt. eigenvalues -- 2.08531 2.09330 2.10620 2.11413 2.12257 Alpha virt. eigenvalues -- 2.12958 2.13718 2.14668 2.16007 2.18227 Alpha virt. eigenvalues -- 2.19252 2.21299 2.21959 2.23011 2.24222 Alpha virt. eigenvalues -- 2.24751 2.26665 2.28158 2.28476 2.29445 Alpha virt. eigenvalues -- 2.30139 2.31876 2.33504 2.34399 2.36622 Alpha virt. eigenvalues -- 2.38347 2.39964 2.41885 2.43035 2.43327 Alpha virt. eigenvalues -- 2.44475 2.44915 2.46103 2.48195 2.49068 Alpha virt. eigenvalues -- 2.50885 2.51258 2.53432 2.54152 2.54751 Alpha virt. eigenvalues -- 2.56867 2.57882 2.58576 2.61331 2.62484 Alpha virt. eigenvalues -- 2.63026 2.64147 2.66344 2.68250 2.70122 Alpha virt. eigenvalues -- 2.70803 2.72477 2.73513 2.75071 2.76427 Alpha virt. eigenvalues -- 2.78217 2.79777 2.80055 2.81276 2.82580 Alpha virt. eigenvalues -- 2.83110 2.84854 2.85488 2.86993 2.87960 Alpha virt. eigenvalues -- 2.88196 2.88526 2.89303 2.89534 2.90525 Alpha virt. eigenvalues -- 2.91883 2.92209 2.92994 2.93528 2.94673 Alpha virt. eigenvalues -- 2.95613 2.96225 2.97189 2.98365 2.99648 Alpha virt. eigenvalues -- 3.01165 3.02297 3.03073 3.05112 3.05467 Alpha virt. eigenvalues -- 3.06275 3.07242 3.10653 3.10896 3.11834 Alpha virt. eigenvalues -- 3.12360 3.12576 3.13073 3.13910 3.14234 Alpha virt. eigenvalues -- 3.14991 3.15706 3.18973 3.20018 3.21133 Alpha virt. eigenvalues -- 3.21703 3.22719 3.23473 3.23963 3.24144 Alpha virt. eigenvalues -- 3.25648 3.26159 3.27001 3.27769 3.28629 Alpha virt. eigenvalues -- 3.30269 3.31024 3.31403 3.31644 3.32475 Alpha virt. eigenvalues -- 3.34184 3.34564 3.35257 3.36407 3.37803 Alpha virt. eigenvalues -- 3.38070 3.38805 3.39030 3.39725 3.40338 Alpha virt. eigenvalues -- 3.40564 3.40844 3.41468 3.42055 3.42201 Alpha virt. eigenvalues -- 3.42964 3.43176 3.44035 3.44768 3.45337 Alpha virt. eigenvalues -- 3.45729 3.45864 3.46668 3.46798 3.47721 Alpha virt. eigenvalues -- 3.48040 3.48773 3.50664 3.51265 3.51466 Alpha virt. eigenvalues -- 3.52015 3.52567 3.53078 3.53981 3.54792 Alpha virt. eigenvalues -- 3.55239 3.56226 3.57149 3.57913 3.58653 Alpha virt. eigenvalues -- 3.58747 3.59365 3.59690 3.59789 3.60340 Alpha virt. eigenvalues -- 3.61385 3.62059 3.62606 3.63161 3.63478 Alpha virt. eigenvalues -- 3.63966 3.64361 3.64880 3.65385 3.66066 Alpha virt. eigenvalues -- 3.66995 3.67874 3.69246 3.69373 3.69787 Alpha virt. eigenvalues -- 3.70667 3.70939 3.71947 3.73071 3.73956 Alpha virt. eigenvalues -- 3.75112 3.75561 3.75998 3.76634 3.77932 Alpha virt. eigenvalues -- 3.79544 3.80690 3.81699 3.81924 3.82300 Alpha virt. eigenvalues -- 3.83713 3.85056 3.85977 3.86487 3.86894 Alpha virt. eigenvalues -- 3.87944 3.89490 3.90196 3.91414 3.91775 Alpha virt. eigenvalues -- 3.92828 3.93785 3.96085 3.96795 3.97721 Alpha virt. eigenvalues -- 3.98159 3.98745 3.99541 4.00042 4.00472 Alpha virt. eigenvalues -- 4.00952 4.02511 4.05180 4.05513 4.06025 Alpha virt. eigenvalues -- 4.06377 4.06772 4.07946 4.10308 4.10963 Alpha virt. eigenvalues -- 4.11582 4.12448 4.13007 4.14055 4.16471 Alpha virt. eigenvalues -- 4.18838 4.19290 4.22825 4.24174 4.26586 Alpha virt. eigenvalues -- 4.30662 4.38637 4.39025 4.42406 4.48382 Alpha virt. eigenvalues -- 4.50960 4.52314 4.53410 4.60814 4.61121 Alpha virt. eigenvalues -- 4.62936 4.65784 4.71040 4.76049 4.76938 Alpha virt. eigenvalues -- 4.78842 4.80333 4.81208 4.84308 4.85289 Alpha virt. eigenvalues -- 4.94058 4.96786 4.97688 4.98704 5.00437 Alpha virt. eigenvalues -- 5.01896 5.03787 5.05532 5.09290 5.10944 Alpha virt. eigenvalues -- 5.10965 5.11327 5.14804 5.15474 5.17992 Alpha virt. eigenvalues -- 5.21118 5.23961 5.25661 5.27324 5.29911 Alpha virt. eigenvalues -- 5.30969 5.35368 5.39148 5.45367 5.51647 Alpha virt. eigenvalues -- 5.53708 5.55840 5.58494 5.63640 5.75324 Alpha virt. eigenvalues -- 5.77138 5.87324 5.93023 6.36185 6.46187 Alpha virt. eigenvalues -- 6.50133 6.59768 6.73685 6.77870 6.95066 Alpha virt. eigenvalues -- 6.99796 7.12156 7.18803 7.40817 8.16124 Alpha virt. eigenvalues -- 8.24300 8.25345 8.26839 8.28938 8.31931 Alpha virt. eigenvalues -- 8.32880 8.33861 8.34195 8.36444 8.39033 Alpha virt. eigenvalues -- 8.41414 8.42052 8.44374 8.47722 8.49767 Alpha virt. eigenvalues -- 8.50642 8.51593 8.52117 8.54867 8.55205 Alpha virt. eigenvalues -- 8.55684 8.57679 8.63691 8.65527 8.65686 Alpha virt. eigenvalues -- 8.68359 8.70297 8.73418 8.73881 8.74805 Alpha virt. eigenvalues -- 8.75159 8.75930 8.76634 8.78673 8.82887 Alpha virt. eigenvalues -- 8.83668 8.87337 8.91257 8.96337 9.08141 Alpha virt. eigenvalues -- 9.14747 9.19113 9.21049 9.24834 9.27185 Alpha virt. eigenvalues -- 9.48924 9.56133 9.73987 9.76569 17.27514 Alpha virt. eigenvalues -- 17.69232 17.79603 23.68325 23.69439 23.81091 Alpha virt. eigenvalues -- 23.89595 23.91462 23.95551 24.02007 24.02940 Alpha virt. eigenvalues -- 24.03927 24.04297 24.05102 24.07903 24.08155 Alpha virt. eigenvalues -- 24.10348 24.14973 24.16508 24.18058 24.18716 Alpha virt. eigenvalues -- 24.20033 24.23372 24.25634 35.59621 35.60394 Alpha virt. eigenvalues -- 35.71280 35.72138 35.87927 50.08804 66.86369 Alpha virt. eigenvalues -- 66.90528 189.37653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.102109 -0.000101 -0.002378 -0.017280 -0.024670 0.000925 2 F -0.000101 9.376354 0.000190 0.000883 0.001997 0.000229 3 F -0.002378 0.000190 9.297543 -0.005061 -0.000733 0.000021 4 O -0.017280 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0.216728 0.022205 -0.009827 0.004485 21 C -0.076360 0.006760 -0.004523 -0.011453 -0.092304 0.023113 22 C 0.057218 -0.000456 0.085122 -0.257801 0.016949 0.013256 23 C -2.250159 -0.000018 0.000022 0.068081 0.020725 -0.000234 24 C 1.532470 -0.000092 0.004395 -0.076761 0.064607 0.000725 25 C 0.279838 -0.000001 -0.000814 -0.005382 0.000904 0.000009 26 C -0.270497 -0.000000 0.000023 -0.001598 0.002008 0.000000 27 C -0.100004 0.000000 -0.000002 0.000003 -0.000234 -0.000000 28 C -0.013095 -0.000000 -0.000009 -0.000036 0.000001 0.000000 29 C 0.005025 0.000000 0.000031 0.000236 0.000352 0.000000 30 C 0.269127 0.000000 0.000402 -0.000684 -0.001200 0.000005 31 C -0.007505 0.000000 -0.000000 0.000001 0.000003 -0.000000 32 H 0.000055 -0.000027 0.000278 -0.000458 -0.000359 -0.015703 33 H -0.001656 -0.000001 0.000130 -0.002274 -0.001407 -0.001213 34 H 0.027664 -0.021227 -0.003436 0.009476 -0.032376 -0.000580 35 H -0.000120 -0.009937 -0.003015 -0.000377 0.000416 -0.000024 36 H 0.060132 -0.000180 0.023460 0.015918 -0.000433 -0.000857 37 H -0.177018 0.000001 -0.000025 0.002665 0.001457 -0.000002 38 H 0.001826 -0.000000 0.000005 -0.000272 -0.000143 0.000000 39 H -0.000069 0.000000 -0.000000 0.000004 0.000008 -0.000000 40 H -0.000648 -0.000000 0.000004 0.000003 0.000005 -0.000000 41 H 0.009838 0.000001 -0.000077 -0.000229 -0.000370 0.000003 42 H 0.010096 0.000102 -0.021982 0.007756 -0.004244 0.003778 43 H -0.028015 -0.000086 0.002929 -0.001045 -0.000392 -0.001030 7 8 9 10 11 12 1 S 0.003609 0.012274 -0.077659 0.000013 -0.001001 -0.004439 2 F -0.000171 0.000293 -0.000010 0.000000 -0.001624 -0.000837 3 F -0.009078 -0.003130 -0.002145 0.000000 0.001348 -0.000281 4 O 0.000599 0.020481 0.006624 0.000000 0.003950 -0.000131 5 H 0.000964 -0.036346 0.007111 0.000000 -0.004161 0.020451 6 N -0.010575 0.029382 -0.000022 -0.000000 0.241049 0.203640 7 N 7.105183 0.081514 0.000208 0.000000 0.282941 -0.136159 8 N 0.081514 6.508533 -0.000941 0.000000 -0.090215 0.393958 9 N 0.000208 -0.000941 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0.178683 -0.313571 25 C 6.545413 0.932884 -0.974008 -0.155658 -0.646518 0.677025 26 C 0.932884 8.084404 -0.204959 0.703832 -0.955870 0.104209 27 C -0.974008 -0.204959 7.695997 -0.152904 -0.732479 -0.469751 28 C -0.155658 0.703832 -0.152904 7.872096 0.099183 0.438648 29 C -0.646518 -0.955870 -0.732479 0.099183 7.605675 -0.527836 30 C 0.677025 0.104209 -0.469751 0.438648 -0.527836 6.909829 31 C -0.790219 -0.620530 0.710312 -3.324505 0.056780 -0.213065 32 H 0.000004 0.000002 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000171 -0.000049 -0.000009 -0.000001 0.000007 -0.000029 34 H 0.000174 -0.000488 -0.000036 -0.000002 -0.000001 0.000644 35 H -0.000023 -0.000010 -0.000000 -0.000000 0.000005 0.000001 36 H 0.035153 0.010629 0.002378 0.001752 -0.017575 -0.000324 37 H -0.030710 -0.064542 -0.027839 -0.007836 0.035773 -0.027133 38 H -0.103029 0.587385 0.046625 0.067567 -0.085232 0.046044 39 H 0.049203 -0.039380 0.396283 -0.063412 0.034826 -0.026122 40 H 0.017001 -0.012285 0.028074 -0.039283 0.428039 -0.066036 41 H -0.059401 0.020887 -0.016908 0.016472 0.007005 0.451018 42 H -0.000678 0.000173 -0.000192 0.000035 0.000305 0.001332 43 H 0.000812 0.002976 0.000629 0.000019 -0.000661 -0.004106 31 32 33 34 35 36 1 S -0.007505 0.000055 -0.001656 0.027664 -0.000120 0.060132 2 F 0.000000 -0.000027 -0.000001 -0.021227 -0.009937 -0.000180 3 F -0.000000 0.000278 0.000130 -0.003436 -0.003015 0.023460 4 O 0.000001 -0.000458 -0.002274 0.009476 -0.000377 0.015918 5 H 0.000003 -0.000359 -0.001407 -0.032376 0.000416 -0.000433 6 N -0.000000 -0.015703 -0.001213 -0.000580 -0.000024 -0.000857 7 N -0.000000 -0.040164 -0.005531 -0.001085 -0.000805 -0.007828 8 N -0.000000 0.021195 -0.017131 0.018438 -0.000449 -0.008768 9 N -0.001677 -0.000010 0.000119 -0.001199 0.000033 -0.057792 10 N -0.099556 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.399160 -0.011419 0.001652 0.000216 0.000053 12 C 0.000000 -0.016856 0.397412 -0.008765 0.000097 0.003339 13 C 0.000089 0.025723 0.047955 -0.079402 0.000974 0.194659 14 C 0.000171 -0.010328 -0.009902 -0.095720 0.009834 -0.206144 15 C -0.000067 0.001799 -0.020405 -0.123808 0.017177 -0.071774 16 C 0.000041 -0.004580 0.006015 0.441125 -0.020017 -0.008906 17 C 0.000011 0.001205 0.008751 -0.016475 -0.121353 0.037317 18 C -0.000004 -0.000704 0.000850 -0.069249 0.431683 -0.004162 19 C -0.000005 -0.004568 -0.005114 0.101842 -0.020451 0.068102 20 C -0.000146 -0.000602 -0.005241 0.014177 0.006057 -0.002341 21 C 0.002225 0.002102 -0.002304 0.074049 -0.002835 0.177152 22 C 0.001972 0.000679 0.004301 0.033114 -0.001279 -0.045025 23 C -0.001650 0.000048 0.000920 -0.011913 0.000005 -0.060653 24 C 0.068644 0.000088 -0.000807 0.000655 -0.000287 -0.015626 25 C -0.790219 0.000004 -0.000171 0.000174 -0.000023 0.035153 26 C -0.620530 0.000002 -0.000049 -0.000488 -0.000010 0.010629 27 C 0.710312 0.000000 -0.000009 -0.000036 -0.000000 0.002378 28 C -3.324505 0.000000 -0.000001 -0.000002 -0.000000 0.001752 29 C 0.056780 -0.000000 0.000007 -0.000001 0.000005 -0.017575 30 C -0.213065 -0.000003 -0.000029 0.000644 0.000001 -0.000324 31 C 10.983253 0.000000 0.000000 -0.000002 -0.000000 -0.000115 32 H 0.000000 0.619551 0.002798 0.000088 -0.000122 0.000272 33 H 0.000000 0.002798 0.596899 -0.001164 -0.000010 0.000084 34 H -0.000002 0.000088 -0.001164 0.740018 0.000958 -0.003501 35 H -0.000000 -0.000122 -0.000010 0.000958 0.664177 -0.000246 36 H -0.000115 0.000272 0.000084 -0.003501 -0.000246 0.854803 37 H 0.001985 -0.000000 0.000193 -0.000355 0.000001 -0.003514 38 H 0.006415 0.000000 -0.000011 -0.000011 -0.000000 0.001370 39 H -0.063340 -0.000000 0.000000 0.000000 0.000000 -0.000067 40 H -0.042870 -0.000000 0.000000 -0.000002 0.000000 0.000240 41 H 0.000239 -0.000000 -0.000019 0.000176 -0.000005 -0.007874 42 H 0.000007 -0.000721 0.008436 0.004514 -0.000225 -0.043217 43 H 0.000012 0.000863 -0.012335 -0.005304 0.000096 0.004267 37 38 39 40 41 42 1 S -0.177018 0.001826 -0.000069 -0.000648 0.009838 0.010096 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000102 3 F -0.000025 0.000005 -0.000000 0.000004 -0.000077 -0.021982 4 O 0.002665 -0.000272 0.000004 0.000003 -0.000229 0.007756 5 H 0.001457 -0.000143 0.000008 0.000005 -0.000370 -0.004244 6 N -0.000002 0.000000 -0.000000 -0.000000 0.000003 0.003778 7 N 0.000027 -0.000003 0.000000 -0.000000 0.000039 0.023800 8 N 0.000001 -0.000009 -0.000000 -0.000001 0.000094 0.012173 9 N 0.010013 0.004528 -0.000366 0.000735 -0.022599 0.001395 10 N 0.000020 -0.000037 -0.001624 -0.001495 -0.000032 -0.000000 11 C -0.000005 0.000002 -0.000000 -0.000000 0.000004 0.004033 12 C -0.000097 -0.000022 0.000000 0.000001 -0.000065 -0.023620 13 C -0.002496 0.001148 -0.000032 0.000053 -0.003200 0.127308 14 C 0.037672 -0.012945 0.000525 0.000999 -0.018937 -0.089876 15 C 0.002135 -0.000869 0.000028 0.000134 -0.004850 -0.158642 16 C 0.002774 -0.000423 0.000007 -0.000005 0.000747 0.025966 17 C 0.000756 -0.000081 0.000001 0.000006 -0.000139 0.010194 18 C 0.000024 -0.000002 -0.000000 -0.000001 -0.000157 0.004258 19 C 0.000197 -0.000079 0.000003 -0.000075 0.002265 -0.001123 20 C -0.001042 -0.000008 0.000002 -0.000098 0.002139 0.032136 21 C 0.014735 -0.001357 0.000078 0.001502 -0.017994 0.176124 22 C 0.096245 -0.104772 0.010811 0.006434 0.007324 0.119747 23 C 0.622713 -0.113623 0.016346 0.006172 -0.024282 -0.006161 24 C -0.266213 0.033405 0.014541 0.005724 0.010333 0.027235 25 C -0.030710 -0.103029 0.049203 0.017001 -0.059401 -0.000678 26 C -0.064542 0.587385 -0.039380 -0.012285 0.020887 0.000173 27 C -0.027839 0.046625 0.396283 0.028074 -0.016908 -0.000192 28 C -0.007836 0.067567 -0.063412 -0.039283 0.016472 0.000035 29 C 0.035773 -0.085232 0.034826 0.428039 0.007005 0.000305 30 C -0.027133 0.046044 -0.026122 -0.066036 0.451018 0.001332 31 C 0.001985 0.006415 -0.063340 -0.042870 0.000239 0.000007 32 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000721 33 H 0.000193 -0.000011 0.000000 0.000000 -0.000019 0.008436 34 H -0.000355 -0.000011 0.000000 -0.000002 0.000176 0.004514 35 H 0.000001 -0.000000 0.000000 0.000000 -0.000005 -0.000225 36 H -0.003514 0.001370 -0.000067 0.000240 -0.007874 -0.043217 37 H 0.779974 -0.054022 0.003728 0.000098 -0.003152 -0.000031 38 H -0.054022 0.707802 -0.019896 0.001107 -0.000072 0.000007 39 H 0.003728 -0.019896 0.610520 -0.000220 0.001120 -0.000001 40 H 0.000098 0.001107 -0.000220 0.606419 -0.016983 -0.000010 41 H -0.003152 -0.000072 0.001120 -0.016983 0.666266 0.000415 42 H -0.000031 0.000007 -0.000001 -0.000010 0.000415 0.731249 43 H 0.000267 0.000185 -0.000008 0.000014 -0.000418 -0.064368 43 1 S -0.028015 2 F -0.000086 3 F 0.002929 4 O -0.001045 5 H -0.000392 6 N -0.001030 7 N 0.005476 8 N -0.064103 9 N -0.003624 10 N 0.000000 11 C -0.007639 12 C -0.001324 13 C 0.526122 14 C -0.000047 15 C 0.025055 16 C -0.028731 17 C -0.003976 18 C -0.001345 19 C -0.010763 20 C -0.021073 21 C -0.015491 22 C -0.033497 23 C 0.033940 24 C -0.024840 25 C 0.000812 26 C 0.002976 27 C 0.000629 28 C 0.000019 29 C -0.000661 30 C -0.004106 31 C 0.000012 32 H 0.000863 33 H -0.012335 34 H -0.005304 35 H 0.000096 36 H 0.004267 37 H 0.000267 38 H 0.000185 39 H -0.000008 40 H 0.000014 41 H -0.000418 42 H -0.064368 43 H 0.636046 Mulliken charges: 1 1 S -0.481626 2 F -0.348346 3 F -0.327858 4 O -0.503821 5 H 0.343452 6 N -0.474593 7 N -0.348313 8 N 0.179060 9 N -0.210424 10 N -0.286610 11 C 0.297630 12 C 0.341638 13 C -0.279538 14 C 1.128925 15 C 0.873365 16 C -0.286169 17 C -0.162690 18 C 0.379937 19 C -1.006761 20 C 0.041764 21 C -0.267660 22 C 0.641654 23 C 0.831469 24 C -0.446523 25 C 0.620961 26 C -0.332662 27 C -0.349622 28 C 0.896402 29 C -0.295524 30 C -0.052522 31 C -0.666904 32 H 0.019297 33 H 0.023334 34 H 0.007337 35 H 0.049862 36 H 0.075841 37 H 0.052577 38 H -0.008503 39 H 0.076502 40 H 0.077249 41 H 0.001379 42 H 0.082517 43 H 0.094515 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.481626 2 F -0.348346 3 F -0.327858 4 O -0.160369 6 N -0.474593 7 N -0.348313 8 N 0.179060 9 N -0.210424 10 N -0.286610 11 C 0.316927 12 C 0.364972 13 C -0.102506 14 C 1.128925 15 C 0.873365 16 C -0.278831 17 C -0.162690 18 C 0.429799 19 C -1.006761 20 C 0.041764 21 C -0.191819 22 C 0.641654 23 C 0.884046 24 C -0.446523 25 C 0.620961 26 C -0.341166 27 C -0.273120 28 C 0.896402 29 C -0.218274 30 C -0.051142 31 C -0.666904 Electronic spatial extent (au): = 102065.0182 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0432 Y= -14.5717 Z= 13.1389 Tot= 19.6482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.1269 YY= -409.7203 ZZ= -110.3926 XY= -11.8984 XZ= 51.9955 YZ= -11.2370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 48.6197 YY= -173.9737 ZZ= 125.3540 XY= -11.8984 XZ= 51.9955 YZ= -11.2370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1184.2572 YYY= -6963.4668 ZZZ= -4573.5120 XYY= -652.0539 XXY= -1447.0026 XXZ= -1143.8801 XZZ= 199.0956 YZZ= -1943.3057 YYZ= -2082.6099 XYZ= 248.8808 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8181.4286 YYYY= -97728.3252 ZZZZ= -107537.9570 XXXY= -8574.3712 XXXZ= -5460.6909 YYYX= -12195.8885 YYYZ= -40638.9885 ZZZX= 198.4377 ZZZY= -48828.6431 XXYY= -13029.5353 XXZZ= -12373.4072 YYZZ= -34361.5668 XXYZ= -9087.0382 YYXZ= -996.0329 ZZXY= 667.1345 N-N= 2.788564138721D+03 E-N=-9.689015579312D+03 KE= 1.749149018392D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\05-Apr-2023\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_B3LYP_m ethanol_UV\\0,1\S,0,2.109091,5.351116,7.709541\F,0,-0.405415,7.46023,1 .405387\F,0,2.910366,10.178272,4.788674\O,0,2.653699,5.926638,5.019693 \H,0,1.72104,5.725983,4.87062\N,0,5.327335,6.028334,1.710231\N,0,4.962 789,8.101245,2.535091\N,0,4.769809,7.161894,3.502925\N,0,1.850053,7.73 8328,8.744224\N,0,-0.000788,9.113886,16.003578\C,0,5.293287,7.372679,1 .484495\C,0,4.991756,5.934687,2.986249\C,0,4.375931,7.53446,4.847987\C ,0,2.848029,7.329284,5.10507\C,0,1.972498,8.115992,4.074533\C,0,1.1421 43,7.423654,3.183901\C,0,0.397,8.153711,2.272848\C,0,0.405657,9.544153 ,2.232137\C,0,1.246455,10.249772,3.093357\C,0,1.999709,9.508689,3.9628 9\C,0,2.496962,7.847231,6.455722\C,0,2.148695,7.132245,7.576953\C,0,1. 706022,5.514125,9.331085\C,0,1.609015,6.872164,9.726047\C,0,1.263937,7 .335945,11.081822\C,0,1.128469,6.435716,12.149367\C,0,0.803428,6.88909 3,13.419557\C,0,0.60757,8.259732,13.639819\C,0,0.741396,9.169047,12.57 8894\C,0,1.067734,8.706644,11.314128\C,0,0.271227,8.731615,14.946971\H ,0,5.522814,7.821723,0.530043\H,0,4.900906,5.029976,3.565418\H,0,1.088 351,6.344212,3.147636\H,0,-0.273499,10.042995,1.544392\H,0,2.519794,8. 92259,6.586324\H,0,1.547929,4.63734,9.940929\H,0,1.280888,5.374188,12. 00498\H,0,0.702908,6.188145,14.237934\H,0,0.589635,10.227038,12.750009 \H,0,1.170753,9.405121,10.494753\H,0,4.650023,8.574461,4.99605\H,0,4.9 196,6.911651,5.558737\\Version=ES64L-G16RevA.03\HF=-1755.1783978\RMSD= 6.971e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 13 hours 11 minutes 37.7 seconds. Elapsed time: 0 days 3 hours 19 minutes 10.4 seconds. File lengths (MBytes): RWF= 4588 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 5 09:31:59 2023.