Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M06L_acetonitrile_UV.com Output=isavuconazole_2113413_M06L_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-85889.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= 85891. 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 27-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acet onitrile) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=2,74=-53/1,2,3,8; 4//1; 5/5=2,38=5,53=2/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------------ isavuconazole_2113413_M06L_acetonitrile_UV ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.1758 5.35733 7.77518 F 0.03943 7.36779 1.07048 F 2.82914 10.16763 4.82504 O 2.56922 5.93556 5.05226 H 1.61966 5.75254 5.04794 N 4.9461 6.16847 1.65188 N 4.79891 8.21496 2.63602 N 4.64138 7.22243 3.55507 N 1.77304 7.7383 8.78669 N 0.08297 9.09725 16.07971 C 4.9816 7.52248 1.52126 C 4.72038 6.01977 2.94645 C 4.27963 7.53176 4.91742 C 2.76004 7.33511 5.1571 C 1.97266 8.09998 4.04789 C 1.29111 7.38284 3.06278 C 0.69746 8.07406 2.01541 C 0.72473 9.46796 1.93967 C 1.42704 10.15988 2.90562 C 2.04619 9.48704 3.92493 C 2.37057 7.8546 6.48373 C 2.08656 7.13546 7.62684 C 1.8063 5.51294 9.41603 C 1.62632 6.85419 9.78653 C 1.29565 7.31523 11.13751 C 1.20224 6.42053 12.21392 C 0.89027 6.87291 13.48483 C 0.66524 8.24107 13.70186 C 0.75738 9.1451 12.63148 C 1.06995 8.68146 11.36565 C 0.34531 8.71136 15.00802 H 5.15663 8.01891 0.5766 H 4.6111 5.09077 3.48668 H 1.25735 6.30017 3.06657 H 0.16332 9.95823 1.14548 H 2.31765 8.93255 6.59529 H 1.72571 4.63432 10.04164 H 1.37865 5.36015 12.06629 H 0.82088 6.17631 14.31292 H 0.58323 10.202 12.80177 H 1.14374 9.37217 10.53294 H 4.56524 8.56383 5.11161 H 4.81927 6.86863 5.598 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.175799 5.357335 7.775182 2 9 0 0.039431 7.367793 1.070482 3 9 0 2.829135 10.167629 4.825041 4 8 0 2.569218 5.935563 5.052258 5 1 0 1.619661 5.752537 5.047942 6 7 0 4.946099 6.168474 1.651884 7 7 0 4.798908 8.214960 2.636020 8 7 0 4.641380 7.222426 3.555073 9 7 0 1.773036 7.738301 8.786695 10 7 0 0.082967 9.097253 16.079710 11 6 0 4.981600 7.522479 1.521257 12 6 0 4.720381 6.019766 2.946447 13 6 0 4.279633 7.531761 4.917416 14 6 0 2.760044 7.335107 5.157100 15 6 0 1.972656 8.099982 4.047887 16 6 0 1.291105 7.382836 3.062785 17 6 0 0.697458 8.074063 2.015407 18 6 0 0.724726 9.467959 1.939670 19 6 0 1.427035 10.159876 2.905615 20 6 0 2.046186 9.487041 3.924932 21 6 0 2.370567 7.854597 6.483725 22 6 0 2.086556 7.135458 7.626841 23 6 0 1.806295 5.512941 9.416027 24 6 0 1.626316 6.854185 9.786532 25 6 0 1.295653 7.315226 11.137513 26 6 0 1.202239 6.420529 12.213915 27 6 0 0.890267 6.872912 13.484828 28 6 0 0.665236 8.241066 13.701865 29 6 0 0.757380 9.145100 12.631481 30 6 0 1.069954 8.681456 11.365651 31 6 0 0.345306 8.711356 15.008025 32 1 0 5.156630 8.018915 0.576602 33 1 0 4.611103 5.090769 3.486677 34 1 0 1.257346 6.300167 3.066567 35 1 0 0.163323 9.958227 1.145484 36 1 0 2.317649 8.932548 6.595289 37 1 0 1.725712 4.634319 10.041642 38 1 0 1.378648 5.360148 12.066288 39 1 0 0.820880 6.176314 14.312920 40 1 0 0.583228 10.202001 12.801772 41 1 0 1.143741 9.372168 10.532940 42 1 0 4.565239 8.563830 5.111608 43 1 0 4.819271 6.868625 5.598003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.318402 0.000000 3 F 5.680590 5.451444 0.000000 4 O 2.811306 4.930076 4.246124 0.000000 5 H 2.811283 4.574535 4.583181 0.967045 0.000000 6 N 6.769585 5.084465 5.526636 4.155280 4.771939 7 N 6.438766 5.081459 3.533374 4.000672 4.689190 8 N 5.231345 5.231850 3.683921 2.862068 3.676958 9 N 2.618086 7.917235 4.765678 4.222534 4.236161 10 N 9.345165 15.108602 11.634205 11.738076 11.629637 11 C 7.188320 4.965094 4.748148 4.561344 5.183902 12 C 5.498217 5.219934 4.930588 3.011483 3.755284 13 C 4.161859 5.727574 3.010030 2.343406 3.202831 14 C 3.332758 4.909506 2.852756 1.416379 1.953693 15 C 4.632074 3.624693 2.369111 2.459544 2.575891 16 C 5.205000 2.352910 3.636778 2.772395 2.589724 17 C 6.537669 1.350815 4.101354 4.159222 3.928894 18 C 7.283958 2.373987 3.639154 5.056498 4.926117 19 C 6.880242 3.617856 2.377002 4.874164 4.904213 20 C 5.647627 4.082421 1.373465 3.762635 3.922957 21 C 2.818176 5.913914 2.882991 2.402343 2.654051 22 C 1.786530 6.872448 4.194707 2.881178 2.963306 23 C 1.689118 8.729857 6.617362 4.450072 4.378631 24 C 2.566714 8.874206 6.086220 4.913887 4.864967 25 C 3.989143 10.145244 7.094721 6.368341 6.295225 26 C 4.666964 11.243911 8.442927 7.307062 7.209135 27 C 6.045628 12.453305 9.466059 8.649031 8.542149 28 C 6.761899 12.676990 9.337671 9.151841 9.055059 29 C 6.320025 11.718830 8.141145 8.427841 8.352429 30 C 5.016387 10.429678 6.934191 7.046038 6.985284 31 C 8.180109 14.005493 10.582216 10.572044 10.468135 32 H 8.233402 5.182046 5.299381 5.573738 6.135104 33 H 4.938931 5.650046 5.544469 2.708139 3.438635 34 H 4.889125 2.570505 4.529902 2.407678 2.087347 35 H 8.316920 2.594479 4.548576 6.101888 5.919284 36 H 3.767548 6.177558 2.218292 3.380259 3.604711 37 H 2.421192 9.528753 7.684269 5.224815 5.118466 38 H 4.364522 11.257526 8.812006 7.137589 7.033437 39 H 6.726704 13.318876 10.487303 9.427328 9.308999 40 H 7.160564 12.081044 8.286949 9.066511 8.999656 41 H 4.978881 9.735252 6.004450 6.624207 6.588887 42 H 4.804754 6.184185 2.380829 3.300820 4.072328 43 H 3.743267 6.602612 3.929572 2.496233 3.433034 6 7 8 9 10 6 N 0.000000 7 N 2.275586 0.000000 8 N 2.196770 1.361836 0.000000 9 N 7.964811 6.871238 5.988605 0.000000 10 N 15.504514 14.274149 13.459593 7.608623 0.000000 11 C 1.360755 1.324992 2.083792 7.945316 15.441019 12 C 1.322481 2.218425 1.350207 6.763779 14.263910 13 C 3.600893 2.437453 1.443096 4.614868 12.027451 14 C 4.292599 3.359606 2.473583 3.782950 11.383115 15 C 4.279359 3.161375 2.852202 4.756781 12.220075 16 C 4.101743 3.630322 3.390047 5.755151 13.184808 17 C 4.670585 4.150531 4.318608 6.864397 14.114855 18 C 5.365577 4.319012 4.795010 7.139497 14.159449 19 C 5.466895 3.901911 4.402547 6.369525 13.285047 20 C 4.958743 3.294991 3.464146 5.173919 12.318474 21 C 5.729142 4.564158 3.759419 2.382066 9.942848 22 C 6.694188 5.781909 4.807700 1.344238 8.905841 23 C 8.400596 7.888291 6.731332 2.312875 7.760272 24 C 8.812699 7.940206 6.932337 1.342707 6.856921 25 C 10.228292 9.238923 8.288299 2.435823 5.391803 26 C 11.208770 10.387111 9.351271 3.715934 4.833424 27 C 12.528550 11.609272 10.620407 4.858048 3.511814 28 C 12.954670 11.812741 10.945535 5.063486 2.593500 29 C 12.122591 10.821661 10.057997 4.218177 3.513888 30 C 10.756247 9.504166 8.711428 2.834586 4.834189 31 C 14.353398 13.158552 12.322470 6.456795 1.168866 32 H 2.150508 2.099429 3.125887 8.884429 16.347820 33 H 2.154097 3.243371 2.132969 6.569189 13.969267 34 H 3.952919 4.049008 3.541311 5.920644 13.362064 35 H 6.123203 5.171975 5.774402 8.118334 14.959239 36 H 6.243886 4.727303 4.191319 2.554425 9.745521 37 H 9.116609 8.781159 7.568025 3.348408 7.686004 38 H 11.038112 10.429673 9.303455 4.070244 5.634918 39 H 13.316130 12.503231 11.463937 5.821131 3.492556 40 H 12.634239 11.183148 10.528433 4.858632 3.495083 41 H 10.178150 8.778424 8.096017 2.472833 5.653979 42 H 4.225219 2.510946 2.056201 4.688727 11.860631 43 H 4.009757 3.253671 2.080957 4.494846 11.716038 11 12 13 14 15 11 C 0.000000 12 C 2.087474 0.000000 13 C 3.467959 2.522916 0.000000 14 C 4.264947 3.234197 1.550894 0.000000 15 C 3.971286 3.618074 2.530039 1.560566 0.000000 16 C 4.001945 3.692076 3.520388 2.558557 1.396150 17 C 4.347678 4.612037 4.641953 3.830216 2.399537 18 C 4.699036 5.372978 5.025256 4.363878 2.805935 19 C 4.637590 5.290398 4.369399 3.850379 2.417778 20 C 4.272448 4.486730 3.129925 2.580436 1.394438 21 C 5.617284 4.626075 2.490398 1.476989 2.480293 22 C 6.768251 5.485243 3.508223 2.567697 3.708395 23 C 8.743466 7.113665 5.516388 4.729523 5.961324 24 C 8.945352 7.553559 5.586367 4.790435 5.882517 25 C 10.300560 8.972209 6.902219 6.157124 7.164982 26 C 11.394332 9.920882 7.996505 7.284356 8.372462 27 C 12.660489 11.245226 9.237014 8.547558 9.577741 28 C 12.942742 11.707151 9.525415 8.844320 9.743128 29 C 11.996417 10.921217 8.632261 7.946893 8.731967 30 C 10.656280 9.554748 7.294078 6.573824 7.396124 31 C 14.310890 13.109828 10.894529 10.235514 11.097147 32 H 1.081414 3.130986 4.455234 5.214612 4.711060 33 H 3.148548 1.080197 2.848742 3.354666 4.041253 34 H 4.213324 3.476444 3.751891 2.774803 2.171173 35 H 5.412011 6.286630 6.087628 5.451310 3.892390 36 H 5.901757 5.250854 2.937149 2.194520 2.702118 37 H 9.567614 7.824915 6.416804 5.676517 6.927980 38 H 11.351415 9.735182 8.014860 7.317486 8.494368 39 H 13.518520 12.017792 10.103252 9.430387 10.507045 40 H 12.400626 11.477567 9.108055 8.449770 9.109308 41 H 9.967996 9.032487 6.689920 5.971743 6.660441 42 H 3.761434 3.344287 1.088323 2.184161 2.840448 43 H 4.132037 2.785873 1.092775 2.156946 3.467321 16 17 18 19 20 16 C 0.000000 17 C 1.388241 0.000000 18 C 2.435141 1.396218 0.000000 19 C 2.784804 2.382303 1.380231 0.000000 20 C 2.396064 2.731640 2.384929 1.369329 0.000000 21 C 3.618097 4.776330 5.095112 4.359752 3.052461 22 C 4.639455 5.856515 6.295956 5.645533 4.385853 23 C 6.642711 7.909364 8.526891 8.007703 6.782562 24 C 6.752823 7.920938 8.319731 7.636382 6.439455 25 C 8.075012 9.173140 9.463643 8.710536 7.569769 26 C 9.202017 10.344010 10.727300 10.033828 8.878231 27 C 10.442206 11.533757 11.834371 11.091077 9.978047 28 C 10.691973 11.687696 11.826159 10.991869 9.952281 29 C 9.744249 10.670133 10.696734 9.801565 8.808061 30 C 8.406718 9.377353 9.465035 8.595664 7.547602 31 C 12.056047 13.013004 13.095736 12.236694 11.239645 32 H 4.639826 4.685874 4.857927 4.890592 4.800163 33 H 4.056555 5.136273 6.054498 6.014297 5.108627 34 H 1.083202 2.136614 3.404187 3.866789 3.393409 35 H 3.403024 2.142928 1.089159 2.176164 3.390062 36 H 3.991740 4.933288 4.949632 3.989138 2.740796 37 H 7.513167 8.792587 9.487255 9.030164 7.814458 38 H 9.228326 10.433099 10.947608 10.342034 9.151969 39 H 11.324414 12.443694 12.803964 12.098049 10.971444 40 H 10.163496 10.994855 10.887796 9.932155 9.024949 41 H 7.731906 8.627434 8.604013 7.673124 6.670335 42 H 4.038858 4.978560 5.062428 4.154767 2.933623 43 H 4.374894 5.592622 6.074968 5.439536 4.164765 21 22 23 24 25 21 C 0.000000 22 C 1.380050 0.000000 23 C 3.794753 2.431521 0.000000 24 C 3.530335 2.226028 1.403069 0.000000 25 C 4.806673 3.603146 2.544111 1.465280 0.000000 26 C 6.021347 4.725927 3.002795 2.502017 1.402801 27 C 7.222911 5.984651 4.386772 3.770877 2.422781 28 C 7.426914 6.336279 5.207023 4.263443 2.798304 29 C 6.485574 5.554439 4.963058 3.754607 2.422832 30 C 5.119423 4.171605 3.792456 2.478321 1.403414 31 C 8.803375 7.745791 6.605663 5.688063 4.222938 32 H 6.533242 7.740266 9.779575 9.931894 11.266551 33 H 4.651993 5.262609 6.572851 7.190741 8.629931 34 H 3.915671 4.709713 6.421582 6.752852 8.134616 35 H 6.147683 7.326311 9.532146 9.297480 10.397513 36 H 1.085000 2.084955 4.462259 3.870603 4.928692 37 H 4.841983 3.495307 1.081603 2.236686 2.927994 38 H 6.194448 4.833379 2.688887 2.736928 2.166066 39 H 8.155640 6.872084 5.038915 4.647195 3.406720 40 H 6.972991 6.200290 5.911552 4.624670 3.407459 41 H 4.494916 3.786447 4.071868 2.670251 2.149325 42 H 2.683710 3.809267 5.953799 5.780577 6.968553 43 H 2.784384 3.413959 5.049080 5.266778 6.580388 26 27 28 29 30 26 C 0.000000 27 C 1.384629 0.000000 28 C 2.411788 1.403421 0.000000 29 C 2.792051 2.430781 1.404098 0.000000 30 C 2.418438 2.791779 2.411563 1.383833 0.000000 31 C 3.713391 2.448875 1.424634 2.450694 3.713879 32 H 12.394317 13.643221 13.874239 12.881840 11.556101 33 H 9.463260 10.815899 11.394924 10.719898 9.354731 34 H 9.148306 10.440448 10.827153 9.991556 8.635997 35 H 11.666397 12.739977 12.683188 11.530057 10.339436 36 H 6.254865 7.331116 7.328850 6.238207 4.937220 37 H 2.860654 4.191038 5.246948 5.290754 4.308403 38 H 1.085045 2.130546 3.388769 3.877019 3.408412 39 H 2.147300 1.084343 2.158892 3.412471 3.876102 40 H 3.876633 3.412283 2.159203 1.084605 2.147418 41 H 3.397245 3.876103 3.398594 2.145859 1.084405 42 H 8.145322 9.299217 9.439635 8.449033 7.165466 43 H 7.553410 8.811305 9.209353 8.435112 7.114035 31 32 33 34 35 31 C 0.000000 32 H 15.228075 0.000000 33 H 12.808089 4.164154 0.000000 34 H 12.216549 4.935427 3.589822 0.000000 35 H 13.919693 5.386805 6.996862 4.274207 0.000000 36 H 8.643679 6.717078 5.448180 4.528306 5.949245 37 H 6.572116 10.621378 7.176447 7.186521 10.484593 38 H 4.577358 12.383662 9.172298 9.049493 11.911478 39 H 2.671288 14.521720 11.521794 11.255501 13.715561 40 H 2.673234 13.233921 11.363075 10.509660 11.666396 41 H 4.593534 10.819577 8.944428 8.074455 9.456692 42 H 10.759585 4.605752 3.834665 4.499835 6.086982 43 H 10.581141 5.162504 2.767996 4.406657 7.144818 36 37 38 39 40 36 H 0.000000 37 H 5.540985 0.000000 38 H 6.601181 2.178640 0.000000 39 H 8.330605 4.630366 2.454503 0.000000 40 H 6.568117 6.318439 4.961569 4.306530 0.000000 41 H 4.132363 4.798675 4.301470 4.960441 2.479999 42 H 2.718257 6.914420 8.293703 10.216878 8.813549 43 H 3.393003 5.857317 7.480114 9.613335 8.997208 41 42 43 41 H 0.000000 42 H 6.461494 0.000000 43 H 6.643106 1.781806 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): 0.3450192 0.0570254 0.0542937 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 2809.4506947176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.20D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 1.00D-06 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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1743 562. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2160 417. EnCoef did 1 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 11 forward-backward iterations Rare condition: small coef for last iteration: -0.222D-15 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.400D-15 EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.01858 SCF Done: E(RM06L) = -1754.98408275 A.U. after 27 cycles NFock= 27 Conv=0.22D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 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 0.14573021D+03 **** Warning!!: The smallest alpha delta epsilon is 0.10721168D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 37002432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1743 562. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2160 417. 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 New state 4 was old state 6 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 4 Iteration 2 Dimension 80 NMult 40 NNew 40 New state 1 was old state 2 New state 2 was old state 1 New state 6 was old state 7 New state 7 was old state 6 Iteration 3 Dimension 90 NMult 80 NNew 10 Iteration 4 Dimension 99 NMult 90 NNew 9 Iteration 5 Dimension 109 NMult 99 NNew 10 Iteration 6 Dimension 119 NMult 109 NNew 10 Iteration 7 Dimension 127 NMult 119 NNew 8 Iteration 8 Dimension 134 NMult 127 NNew 7 Iteration 9 Dimension 139 NMult 134 NNew 5 Iteration 10 Dimension 144 NMult 139 NNew 5 Iteration 11 Dimension 148 NMult 144 NNew 4 Iteration 12 Dimension 151 NMult 148 NNew 3 Iteration 13 Dimension 155 NMult 151 NNew 4 *********************************************************************** 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 0.2307 -1.2698 2.6153 8.5055 0.2221 2 0.1005 -0.3516 0.9520 1.0400 0.0326 3 0.2424 -0.2007 0.7213 0.6193 0.0292 4 0.4973 -0.0089 -1.6760 3.0562 0.1574 5 0.0139 -0.3242 -0.0548 0.1083 0.0060 6 0.0053 0.1347 0.0877 0.0259 0.0014 7 0.1209 -0.0750 -0.1331 0.0379 0.0022 8 -0.1099 -0.0229 0.4831 0.2460 0.0148 9 -0.3049 -0.1183 0.7913 0.7330 0.0520 10 0.2177 0.0162 -0.3147 0.1467 0.0107 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0086 0.0472 -0.0975 0.0118 0.2010 2 -0.0039 0.0158 -0.0430 0.0021 0.0300 3 -0.0174 0.0135 -0.0481 0.0028 0.0264 4 -0.0367 0.0005 0.1238 0.0167 0.1439 5 -0.0013 0.0256 0.0043 0.0007 0.0054 6 -0.0005 -0.0107 -0.0067 0.0002 0.0013 7 -0.0106 0.0065 0.0114 0.0003 0.0021 8 0.0096 0.0018 -0.0423 0.0019 0.0139 9 0.0311 0.0121 -0.0804 0.0076 0.0475 10 -0.0219 -0.0018 0.0332 0.0016 0.0097 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.8969 0.5000 0.3416 2 -0.6791 0.1293 0.1721 3 -0.9680 0.1193 0.2430 4 1.4930 -1.0365 0.4618 5 -0.6363 -0.0107 0.0632 6 -0.0046 0.0582 -0.0337 7 0.1613 -0.1928 0.2286 8 -0.6562 0.2770 -0.1281 9 -1.3126 0.6487 -0.2033 10 0.4478 -0.4805 0.7903 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0681 1.5243 -2.4117 0.0204 -0.3007 -1.0504 2 -0.0393 0.4759 -1.0157 0.0214 -0.1325 -0.4994 3 -0.1474 0.3877 -1.2865 -0.2471 -0.2030 -0.5765 4 -0.3538 0.0838 4.0167 -0.5278 -0.0841 1.8387 5 0.0780 0.6585 0.8682 0.0361 -0.1815 0.5411 6 0.0409 -0.1988 0.1064 -0.0830 -0.0761 -0.2701 7 -0.1227 0.1844 0.1881 -0.1098 0.0110 0.1744 8 0.0621 0.0418 -1.6884 0.1437 0.0662 -0.5531 9 0.4263 0.3230 -1.7882 0.4424 -0.1285 -0.9551 10 -0.2361 -0.0225 0.6843 -0.3419 -0.0445 0.3645 <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 22.6684 -54.8414 150.4392 39.4221 88.27 2 -31.5062 -14.1232 4.9035 -13.5753 94.74 3 22.8164 16.1225 28.3568 22.4319 82.74 4 -39.4028 1.8744 55.6667 6.0461 89.53 5 20.5055 1.0136 -14.7047 2.2715 87.25 6 -2.7709 -0.8062 0.2380 -1.1131 117.64 7 0.1434 1.1103 -4.1244 -0.9569 93.60 8 -1.0603 -0.5701 -1.4098 -1.0134 90.71 9 -32.5585 -62.0230 -15.9873 -36.8563 97.42 10 50.5756 63.8731 -2.9152 37.1779 65.05 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) 1 309.4104 448.9597 -631.8189 42.1837 2 48.2633 32.1530 -115.8330 -11.8056 3 165.9627 16.9241 -123.9667 19.6400 4 -525.0085 -6.5479 547.2678 5.2371 5 6.2361 -2.4626 2.4483 2.0739 6 0.0169 -5.5467 2.0891 -1.1469 7 -13.7873 -10.2254 21.5109 -0.8339 8 -50.9831 4.4909 43.7541 -0.9127 9 -282.9720 54.2563 113.7518 -38.3213 10 -68.9392 5.5137 175.8949 37.4898 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0020 -0.0600 -0.2550 0.3169 0.2113 2 -0.0004 -0.0056 -0.0410 0.0469 0.0313 3 -0.0042 -0.0027 -0.0347 0.0416 0.0278 4 -0.0182 -0.0000 -0.2075 0.2258 0.1505 5 -0.0000 -0.0083 -0.0002 0.0085 0.0057 6 -0.0000 -0.0014 -0.0006 0.0020 0.0014 7 -0.0013 -0.0005 -0.0015 0.0033 0.0022 8 -0.0011 -0.0000 -0.0204 0.0215 0.0144 9 -0.0095 -0.0014 -0.0636 0.0745 0.0497 10 -0.0048 -0.0000 -0.0104 0.0152 0.0102 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 1.0658 eV 1163.34 nm f=0.2221 =0.000 107 ->109 -0.13809 108 ->109 0.83856 108 <-109 -0.47813 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.94491693 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 1.2795 eV 969.02 nm f=0.0326 =0.000 107 ->109 0.69323 108 ->109 0.17421 108 <-109 -0.10952 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 1.9218 eV 645.16 nm f=0.0292 =0.000 105 ->109 0.47598 106 ->109 0.52039 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.1023 eV 589.76 nm f=0.1574 =0.000 104 ->109 -0.23694 105 ->109 0.46981 106 ->109 -0.41923 108 ->110 0.19039 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.2504 eV 550.93 nm f=0.0060 =0.000 104 ->109 0.42508 108 ->110 0.55744 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.2850 eV 542.60 nm f=0.0014 =0.000 104 ->109 0.50546 105 ->109 0.20675 106 ->109 -0.20076 108 ->110 -0.38196 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 2.4122 eV 513.98 nm f=0.0022 =0.000 103 ->109 0.70655 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 2.4576 eV 504.49 nm f=0.0148 =0.000 102 ->109 0.70115 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 2.8940 eV 428.42 nm f=0.0520 =0.000 101 ->109 0.69921 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 2.9751 eV 416.74 nm f=0.0107 =0.000 100 ->109 0.70166 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.60594 -24.52324 -24.51692 -19.01110 -14.27496 Alpha occ. eigenvalues -- -14.21122 -14.20999 -14.18825 -14.18093 -10.16974 Alpha occ. eigenvalues -- -10.15057 -10.14270 -10.13478 -10.13304 -10.12652 Alpha occ. eigenvalues -- -10.12424 -10.12149 -10.11340 -10.11273 -10.10741 Alpha occ. eigenvalues -- -10.10512 -10.10031 -10.09170 -10.08889 -10.08835 Alpha occ. eigenvalues -- -10.08494 -10.08039 -10.07011 -10.06465 -10.04366 Alpha occ. eigenvalues -- -7.96188 -5.87275 -5.86867 -5.86594 -1.21255 Alpha occ. eigenvalues -- -1.20206 -1.05761 -1.04640 -0.96507 -0.88805 Alpha occ. eigenvalues -- -0.88587 -0.85807 -0.84316 -0.82389 -0.80654 Alpha occ. eigenvalues -- -0.80303 -0.78015 -0.74768 -0.74656 -0.72187 Alpha occ. eigenvalues -- -0.71526 -0.69127 -0.64545 -0.63237 -0.60642 Alpha occ. eigenvalues -- -0.60418 -0.59045 -0.58530 -0.57429 -0.56527 Alpha occ. eigenvalues -- -0.55123 -0.53869 -0.52214 -0.51674 -0.50809 Alpha occ. eigenvalues -- -0.50022 -0.48643 -0.47460 -0.46967 -0.46554 Alpha occ. eigenvalues -- -0.45214 -0.44224 -0.43448 -0.43198 -0.42760 Alpha occ. eigenvalues -- -0.42542 -0.41547 -0.41444 -0.40859 -0.40446 Alpha occ. eigenvalues -- -0.39791 -0.39768 -0.39266 -0.38842 -0.38651 Alpha occ. eigenvalues -- -0.37961 -0.36257 -0.35929 -0.34952 -0.34673 Alpha occ. eigenvalues -- -0.34419 -0.34398 -0.33426 -0.32717 -0.32025 Alpha occ. eigenvalues -- -0.31532 -0.30480 -0.30109 -0.29117 -0.28301 Alpha occ. eigenvalues -- -0.28045 -0.26536 -0.26449 -0.25683 -0.24670 Alpha occ. eigenvalues -- -0.24445 -0.22191 -0.18670 Alpha virt. eigenvalues -- -0.17598 -0.10653 -0.06281 -0.05123 -0.04136 Alpha virt. eigenvalues -- -0.03568 -0.02781 -0.02589 -0.01281 -0.01158 Alpha virt. eigenvalues -- -0.00882 -0.00423 0.00119 0.00387 0.00535 Alpha virt. eigenvalues -- 0.01103 0.01235 0.01992 0.02107 0.02604 Alpha virt. eigenvalues -- 0.02774 0.03187 0.03759 0.03819 0.04308 Alpha virt. eigenvalues -- 0.04337 0.04685 0.05109 0.05321 0.05596 Alpha virt. eigenvalues -- 0.05673 0.06265 0.06777 0.06898 0.07268 Alpha virt. eigenvalues -- 0.07412 0.07556 0.07888 0.07986 0.08401 Alpha virt. eigenvalues -- 0.08771 0.09088 0.09281 0.09461 0.09853 Alpha virt. eigenvalues -- 0.10048 0.10167 0.10321 0.10535 0.11028 Alpha virt. eigenvalues -- 0.11420 0.11628 0.11798 0.11920 0.12057 Alpha virt. eigenvalues -- 0.12279 0.12401 0.12533 0.12762 0.12823 Alpha virt. eigenvalues -- 0.12946 0.13100 0.13297 0.13483 0.13656 Alpha virt. eigenvalues -- 0.13848 0.13973 0.14393 0.14471 0.14507 Alpha virt. eigenvalues -- 0.15027 0.15169 0.15357 0.15689 0.15804 Alpha virt. eigenvalues -- 0.16022 0.16341 0.16512 0.16948 0.17016 Alpha virt. eigenvalues -- 0.17169 0.17387 0.17662 0.17764 0.18180 Alpha virt. eigenvalues -- 0.18336 0.18630 0.18883 0.19164 0.19320 Alpha virt. eigenvalues -- 0.19770 0.19888 0.20032 0.20059 0.20436 Alpha virt. eigenvalues -- 0.20756 0.21092 0.21300 0.21419 0.21706 Alpha virt. eigenvalues -- 0.22042 0.22420 0.22617 0.22702 0.22968 Alpha virt. eigenvalues -- 0.23216 0.23413 0.23566 0.23798 0.24042 Alpha virt. eigenvalues -- 0.24453 0.24543 0.24707 0.24850 0.25029 Alpha virt. eigenvalues -- 0.25117 0.25307 0.25588 0.25775 0.26269 Alpha virt. eigenvalues -- 0.26387 0.26628 0.26781 0.27141 0.27318 Alpha virt. eigenvalues -- 0.27447 0.27488 0.27602 0.27780 0.28279 Alpha virt. eigenvalues -- 0.28627 0.28963 0.29226 0.29381 0.29489 Alpha virt. eigenvalues -- 0.29790 0.30357 0.30388 0.30748 0.31141 Alpha virt. eigenvalues -- 0.31338 0.31611 0.31826 0.32010 0.32679 Alpha virt. eigenvalues -- 0.32861 0.33071 0.33631 0.33983 0.34243 Alpha virt. eigenvalues -- 0.34520 0.34767 0.34983 0.35357 0.35733 Alpha virt. eigenvalues -- 0.36033 0.36190 0.36365 0.36996 0.37156 Alpha virt. eigenvalues -- 0.37290 0.37548 0.38059 0.38762 0.39031 Alpha virt. eigenvalues -- 0.39248 0.39484 0.39882 0.40087 0.40558 Alpha virt. eigenvalues -- 0.40697 0.40788 0.41197 0.41849 0.41944 Alpha virt. eigenvalues -- 0.42445 0.43095 0.43269 0.43418 0.43971 Alpha virt. eigenvalues -- 0.44054 0.44387 0.44588 0.45232 0.45358 Alpha virt. eigenvalues -- 0.45963 0.46342 0.46765 0.47019 0.47211 Alpha virt. eigenvalues -- 0.47631 0.47742 0.48138 0.48829 0.49322 Alpha virt. eigenvalues -- 0.49560 0.50046 0.50116 0.50377 0.50685 Alpha virt. eigenvalues -- 0.50862 0.51254 0.51792 0.51964 0.52391 Alpha virt. eigenvalues -- 0.53383 0.53453 0.53765 0.54316 0.55106 Alpha virt. eigenvalues -- 0.55440 0.55593 0.56097 0.56161 0.56282 Alpha virt. eigenvalues -- 0.56837 0.57024 0.57486 0.57732 0.57913 Alpha virt. eigenvalues -- 0.58103 0.58216 0.58932 0.59405 0.59809 Alpha virt. eigenvalues -- 0.60022 0.60158 0.60598 0.61069 0.61463 Alpha virt. eigenvalues -- 0.62114 0.62513 0.62658 0.63073 0.63548 Alpha virt. eigenvalues -- 0.63818 0.64019 0.64687 0.65110 0.65421 Alpha virt. eigenvalues -- 0.65813 0.66257 0.66390 0.66715 0.66994 Alpha virt. eigenvalues -- 0.67273 0.67426 0.67910 0.68154 0.68991 Alpha virt. eigenvalues -- 0.69119 0.69500 0.69839 0.70446 0.70666 Alpha virt. eigenvalues -- 0.71250 0.71387 0.71591 0.71803 0.71952 Alpha virt. eigenvalues -- 0.72721 0.72874 0.73203 0.73591 0.73803 Alpha virt. eigenvalues -- 0.74089 0.74412 0.74562 0.75359 0.75699 Alpha virt. eigenvalues -- 0.76118 0.76220 0.76579 0.77018 0.77221 Alpha virt. eigenvalues -- 0.77491 0.77914 0.78336 0.78679 0.79457 Alpha virt. eigenvalues -- 0.79668 0.80018 0.80196 0.80829 0.81365 Alpha virt. eigenvalues -- 0.81680 0.81919 0.82039 0.82259 0.82886 Alpha virt. eigenvalues -- 0.83437 0.83880 0.84240 0.84460 0.85140 Alpha virt. eigenvalues -- 0.85366 0.85611 0.86011 0.86361 0.86702 Alpha virt. eigenvalues -- 0.87148 0.87386 0.87509 0.87723 0.88080 Alpha virt. eigenvalues -- 0.88658 0.89055 0.89387 0.89711 0.89984 Alpha virt. eigenvalues -- 0.90239 0.90835 0.91022 0.91223 0.91562 Alpha virt. eigenvalues -- 0.91901 0.92885 0.93123 0.93203 0.93879 Alpha virt. eigenvalues -- 0.94138 0.94480 0.94740 0.95256 0.95511 Alpha virt. eigenvalues -- 0.95731 0.95930 0.96441 0.96640 0.97673 Alpha virt. eigenvalues -- 0.98146 0.98850 0.99245 0.99575 0.99933 Alpha virt. eigenvalues -- 1.00301 1.00647 1.01094 1.01298 1.02458 Alpha virt. eigenvalues -- 1.03016 1.03147 1.03761 1.04127 1.04482 Alpha virt. eigenvalues -- 1.05166 1.05599 1.05739 1.06680 1.07293 Alpha virt. eigenvalues -- 1.07728 1.08416 1.08817 1.09517 1.09777 Alpha virt. eigenvalues -- 1.10765 1.11115 1.11709 1.12240 1.12315 Alpha virt. eigenvalues -- 1.13225 1.14135 1.14297 1.15354 1.16029 Alpha virt. eigenvalues -- 1.16187 1.16666 1.17326 1.17544 1.18018 Alpha virt. eigenvalues -- 1.18972 1.19224 1.19936 1.20427 1.20996 Alpha virt. eigenvalues -- 1.21948 1.22480 1.23054 1.23481 1.23816 Alpha virt. eigenvalues -- 1.24848 1.25513 1.25956 1.27105 1.27667 Alpha virt. eigenvalues -- 1.28116 1.28508 1.29048 1.29723 1.29951 Alpha virt. eigenvalues -- 1.31328 1.31742 1.32209 1.32719 1.32876 Alpha virt. eigenvalues -- 1.33306 1.33704 1.34914 1.36008 1.36109 Alpha virt. eigenvalues -- 1.36895 1.38341 1.39318 1.40524 1.41131 Alpha virt. eigenvalues -- 1.41357 1.42111 1.42630 1.42959 1.43364 Alpha virt. eigenvalues -- 1.43868 1.44225 1.44354 1.44991 1.45106 Alpha virt. eigenvalues -- 1.46089 1.46633 1.47144 1.48121 1.48433 Alpha virt. eigenvalues -- 1.49311 1.49896 1.51115 1.51480 1.51829 Alpha virt. eigenvalues -- 1.52982 1.53827 1.54227 1.54692 1.54836 Alpha virt. eigenvalues -- 1.55833 1.56646 1.57303 1.57955 1.58937 Alpha virt. eigenvalues -- 1.59293 1.59962 1.60733 1.62179 1.63058 Alpha virt. eigenvalues -- 1.63655 1.64409 1.65299 1.66458 1.68055 Alpha virt. eigenvalues -- 1.68611 1.69683 1.70080 1.70953 1.71913 Alpha virt. eigenvalues -- 1.73110 1.73443 1.74840 1.75129 1.76193 Alpha virt. eigenvalues -- 1.76771 1.78577 1.79083 1.79732 1.79855 Alpha virt. eigenvalues -- 1.81030 1.81284 1.82847 1.83187 1.83985 Alpha virt. eigenvalues -- 1.84012 1.85700 1.86166 1.87312 1.88758 Alpha virt. eigenvalues -- 1.89424 1.89660 1.90485 1.91726 1.93223 Alpha virt. eigenvalues -- 1.93751 1.97460 1.98023 1.98483 1.98988 Alpha virt. eigenvalues -- 1.99502 2.01377 2.02400 2.02875 2.03491 Alpha virt. eigenvalues -- 2.05230 2.06398 2.06842 2.07271 2.07731 Alpha virt. eigenvalues -- 2.08681 2.09196 2.10491 2.11375 2.11555 Alpha virt. eigenvalues -- 2.11910 2.13705 2.14247 2.14855 2.15686 Alpha virt. eigenvalues -- 2.16788 2.17234 2.18088 2.18783 2.21238 Alpha virt. eigenvalues -- 2.24020 2.25543 2.26607 2.27766 2.28008 Alpha virt. eigenvalues -- 2.30634 2.31905 2.33373 2.34522 2.35280 Alpha virt. eigenvalues -- 2.36437 2.37744 2.39297 2.40274 2.42312 Alpha virt. eigenvalues -- 2.44406 2.46484 2.47856 2.48316 2.48897 Alpha virt. eigenvalues -- 2.51035 2.51456 2.52225 2.54331 2.54539 Alpha virt. eigenvalues -- 2.56804 2.57020 2.58913 2.59754 2.60701 Alpha virt. eigenvalues -- 2.62103 2.63451 2.66042 2.67548 2.68035 Alpha virt. eigenvalues -- 2.69633 2.71255 2.72723 2.74826 2.76697 Alpha virt. eigenvalues -- 2.77279 2.78420 2.79404 2.80660 2.81195 Alpha virt. eigenvalues -- 2.82658 2.84742 2.85786 2.86541 2.86860 Alpha virt. eigenvalues -- 2.87176 2.88323 2.90234 2.90646 2.90891 Alpha virt. eigenvalues -- 2.91722 2.93584 2.93843 2.94012 2.95083 Alpha virt. eigenvalues -- 2.95687 2.96072 2.96167 2.98379 2.98452 Alpha virt. eigenvalues -- 2.99395 2.99889 3.00819 3.01288 3.02177 Alpha virt. eigenvalues -- 3.03277 3.05041 3.06114 3.07539 3.08852 Alpha virt. eigenvalues -- 3.09576 3.09715 3.11665 3.11952 3.12426 Alpha virt. eigenvalues -- 3.14968 3.15738 3.16345 3.17147 3.17581 Alpha virt. eigenvalues -- 3.19882 3.21583 3.21986 3.23506 3.24469 Alpha virt. eigenvalues -- 3.25040 3.26206 3.26596 3.26864 3.28230 Alpha virt. eigenvalues -- 3.29360 3.31136 3.31788 3.32271 3.32444 Alpha virt. eigenvalues -- 3.34802 3.34903 3.35443 3.36148 3.37422 Alpha virt. eigenvalues -- 3.38476 3.39269 3.39857 3.41194 3.42642 Alpha virt. eigenvalues -- 3.43119 3.43658 3.44382 3.44913 3.45160 Alpha virt. eigenvalues -- 3.45782 3.45966 3.46374 3.47023 3.47720 Alpha virt. eigenvalues -- 3.48088 3.48549 3.49013 3.49424 3.50627 Alpha virt. eigenvalues -- 3.50992 3.51796 3.51845 3.52283 3.52748 Alpha virt. eigenvalues -- 3.53537 3.54506 3.55190 3.56068 3.56602 Alpha virt. eigenvalues -- 3.57756 3.58134 3.58495 3.58955 3.59897 Alpha virt. eigenvalues -- 3.60358 3.61038 3.62200 3.62839 3.63184 Alpha virt. eigenvalues -- 3.63244 3.63756 3.64247 3.65253 3.65894 Alpha virt. eigenvalues -- 3.66517 3.67214 3.68132 3.68632 3.69081 Alpha virt. eigenvalues -- 3.69376 3.69613 3.70366 3.70920 3.71916 Alpha virt. eigenvalues -- 3.72303 3.73039 3.74660 3.75325 3.75668 Alpha virt. eigenvalues -- 3.76215 3.76658 3.77856 3.78058 3.79774 Alpha virt. eigenvalues -- 3.80647 3.80975 3.81691 3.82274 3.83881 Alpha virt. eigenvalues -- 3.85160 3.85676 3.86352 3.87409 3.88598 Alpha virt. eigenvalues -- 3.89590 3.91081 3.91279 3.91838 3.92460 Alpha virt. eigenvalues -- 3.93480 3.95455 3.95779 3.97318 3.97643 Alpha virt. eigenvalues -- 3.98427 3.99997 4.00144 4.02464 4.04343 Alpha virt. eigenvalues -- 4.04949 4.05532 4.06474 4.07766 4.08617 Alpha virt. eigenvalues -- 4.09339 4.11780 4.12240 4.13122 4.13345 Alpha virt. eigenvalues -- 4.14349 4.15152 4.16889 4.17680 4.18811 Alpha virt. eigenvalues -- 4.20094 4.21236 4.21782 4.24288 4.25043 Alpha virt. eigenvalues -- 4.26484 4.27452 4.29478 4.31420 4.37107 Alpha virt. eigenvalues -- 4.40124 4.46928 4.50344 4.53425 4.57564 Alpha virt. eigenvalues -- 4.59792 4.61737 4.64541 4.69271 4.71864 Alpha virt. eigenvalues -- 4.73912 4.76811 4.80121 4.86284 4.87153 Alpha virt. eigenvalues -- 4.88220 4.89764 4.91378 4.94238 4.95658 Alpha virt. eigenvalues -- 5.04545 5.06443 5.09110 5.10008 5.12452 Alpha virt. eigenvalues -- 5.12978 5.13694 5.16275 5.18818 5.19640 Alpha virt. eigenvalues -- 5.21665 5.23005 5.26955 5.27173 5.27639 Alpha virt. eigenvalues -- 5.31230 5.36889 5.37798 5.38304 5.40913 Alpha virt. eigenvalues -- 5.42943 5.47201 5.51617 5.57293 5.61989 Alpha virt. eigenvalues -- 5.66770 5.69021 5.70071 5.74339 5.82053 Alpha virt. eigenvalues -- 5.86345 5.97965 6.03112 6.48560 6.57493 Alpha virt. eigenvalues -- 6.61864 6.71722 6.89710 6.93734 7.08949 Alpha virt. eigenvalues -- 7.18771 7.29600 7.36446 7.59046 8.19483 Alpha virt. eigenvalues -- 8.23224 8.24794 8.25242 8.26110 8.28747 Alpha virt. eigenvalues -- 8.32879 8.34408 8.36383 8.42340 8.42814 Alpha virt. eigenvalues -- 8.43221 8.43945 8.47322 8.50920 8.51243 Alpha virt. eigenvalues -- 8.51738 8.53123 8.54852 8.57644 8.59296 Alpha virt. eigenvalues -- 8.60797 8.63928 8.65570 8.65973 8.66321 Alpha virt. eigenvalues -- 8.69037 8.70496 8.73000 8.75054 8.75699 Alpha virt. eigenvalues -- 8.78003 8.78186 8.79805 8.80305 8.83254 Alpha virt. eigenvalues -- 8.87105 8.90631 8.96009 9.08047 9.25011 Alpha virt. eigenvalues -- 9.31743 9.36444 9.37621 9.43756 9.46371 Alpha virt. eigenvalues -- 9.69365 9.76973 9.96143 9.98915 17.45244 Alpha virt. eigenvalues -- 17.87679 17.97621 23.81742 23.82646 23.95616 Alpha virt. eigenvalues -- 24.03584 24.06939 24.10043 24.15182 24.15769 Alpha virt. eigenvalues -- 24.17613 24.17955 24.18484 24.21211 24.21893 Alpha virt. eigenvalues -- 24.24149 24.27968 24.30182 24.32328 24.32394 Alpha virt. eigenvalues -- 24.34617 24.37688 24.38320 35.80041 35.81063 Alpha virt. eigenvalues -- 35.92180 35.92768 36.05565 50.36990 67.22347 Alpha virt. eigenvalues -- 67.25791 190.04665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.803334 0.000171 -0.002371 -0.151232 -0.002511 0.001639 2 F 0.000171 9.374889 0.000159 0.000766 -0.000377 0.000045 3 F -0.002371 0.000159 9.331410 -0.003637 0.000081 0.000088 4 O -0.151232 0.000766 -0.003637 8.473847 0.056218 -0.000629 5 H 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0.010709 -0.028144 -0.098150 -0.038564 0.008913 22 C -0.241484 0.000300 0.059782 -0.256975 0.031521 0.013142 23 C -4.783592 -0.000010 0.001079 0.132532 0.016682 -0.000461 24 C 3.225226 -0.000025 0.000791 -0.115451 0.094944 0.000840 25 C 0.602234 -0.000001 -0.000423 -0.004108 -0.000485 0.000014 26 C -0.674567 -0.000000 0.000074 0.001809 0.005472 -0.000003 27 C -0.266881 -0.000000 0.000005 0.000277 -0.000347 -0.000000 28 C -0.026575 -0.000000 -0.000006 -0.000030 0.000090 0.000000 29 C 0.009584 0.000000 -0.000009 0.000110 -0.000137 0.000000 30 C 0.689201 0.000001 0.000079 -0.004734 -0.001894 0.000011 31 C -0.012015 -0.000000 -0.000000 0.000002 -0.000034 0.000000 32 H 0.000068 0.000256 0.000135 -0.000222 -0.000432 0.000537 33 H -0.001644 -0.000058 0.000104 0.002151 -0.009974 0.014211 34 H 0.036278 -0.022467 -0.001005 0.002599 -0.028868 -0.000144 35 H -0.000065 -0.019273 -0.002558 -0.000189 0.001784 0.000218 36 H 0.093802 -0.000066 0.027462 -0.002277 0.009409 -0.000380 37 H -0.364607 0.000000 0.000012 0.004367 0.002784 -0.000011 38 H 0.032277 -0.000000 0.000002 -0.000324 -0.000191 0.000000 39 H -0.000847 0.000000 -0.000000 0.000005 -0.000001 -0.000000 40 H -0.001413 -0.000000 0.000002 0.000006 -0.000003 -0.000000 41 H 0.023136 0.000001 -0.000064 -0.000352 -0.000580 0.000004 42 H 0.020054 0.000027 -0.022510 0.005160 -0.000421 0.001586 43 H -0.027878 -0.000033 0.004107 -0.002161 -0.016311 0.000918 7 8 9 10 11 12 1 S -0.001376 0.020694 -0.036262 0.000003 0.000596 -0.016474 2 F -0.000416 0.001064 -0.000010 0.000000 -0.003819 -0.002644 3 F -0.007437 -0.009450 -0.001600 -0.000000 -0.000315 0.001713 4 O 0.009752 0.031812 0.008862 0.000000 -0.000358 0.002630 5 H 0.003276 -0.043774 0.005756 0.000000 -0.003373 0.022978 6 N 0.028055 -0.030423 -0.000015 -0.000000 0.318425 0.322657 7 N 7.205806 -0.071142 0.000039 -0.000000 0.290941 -0.141483 8 N -0.071142 6.622249 -0.000578 0.000000 0.025671 0.428348 9 N 0.000039 -0.000578 7.115831 -0.000019 -0.000157 0.001463 10 N -0.000000 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0.602718 -2.368091 -0.253875 -0.117488 0.343900 26 C 0.602718 9.610759 -0.732813 0.857540 -1.341012 0.247192 27 C -2.368091 -0.732813 10.766069 -0.453643 -1.624417 -0.599680 28 C -0.253875 0.857540 -0.453643 11.741441 -1.045194 0.808184 29 C -0.117488 -1.341012 -1.624417 -1.045194 10.602779 -1.762585 30 C 0.343900 0.247192 -0.599680 0.808184 -1.762585 9.371786 31 C -1.309941 -1.013903 1.419444 -5.988652 -0.211522 0.115942 32 H 0.000002 0.000001 0.000000 0.000000 -0.000000 -0.000003 33 H -0.000164 -0.000019 -0.000003 -0.000002 0.000002 -0.000066 34 H 0.000246 -0.000603 -0.000039 0.000000 0.000024 0.000842 35 H 0.000018 0.000004 -0.000000 0.000000 -0.000001 0.000002 36 H 0.043120 0.023575 0.002323 0.005885 -0.030360 0.015980 37 H -0.082977 -0.008330 -0.004016 -0.000185 0.056645 -0.092489 38 H -0.056701 0.490257 0.132662 0.060257 -0.167833 0.107201 39 H 0.102119 -0.010425 0.174368 -0.003824 0.119021 -0.051170 40 H 0.037606 0.006085 0.049206 0.013519 0.268782 -0.044994 41 H 0.000221 -0.010249 -0.027523 -0.013000 0.040875 0.393996 42 H -0.000736 -0.000007 -0.000390 0.000046 0.000330 0.002587 43 H -0.000951 0.001827 0.000971 -0.000171 -0.000169 -0.005876 31 32 33 34 35 36 1 S -0.012015 0.000068 -0.001644 0.036278 -0.000065 0.093802 2 F -0.000000 0.000256 -0.000058 -0.022467 -0.019273 -0.000066 3 F -0.000000 0.000135 0.000104 -0.001005 -0.002558 0.027462 4 O 0.000002 -0.000222 0.002151 0.002599 -0.000189 -0.002277 5 H -0.000034 -0.000432 -0.009974 -0.028868 0.001784 0.009409 6 N 0.000000 0.000537 0.014211 -0.000144 0.000218 -0.000380 7 N 0.000000 -0.023767 -0.008522 -0.004054 0.001715 -0.007563 8 N -0.000000 0.016902 -0.000423 0.034243 -0.002261 -0.007206 9 N 0.000229 -0.000003 0.000032 -0.000409 0.000081 -0.043432 10 N 0.158656 -0.000000 -0.000000 -0.000000 0.000000 0.000002 11 C 0.000000 0.331521 -0.027803 0.000323 -0.002623 -0.001964 12 C -0.000000 -0.018830 0.336376 0.004825 0.001187 -0.001360 13 C 0.000084 0.017318 0.029228 -0.057167 -0.003681 0.101338 14 C -0.000053 -0.016422 0.009569 -0.086372 0.010931 -0.330594 15 C 0.000168 0.002265 -0.024406 0.021926 0.011798 -0.135205 16 C 0.000069 -0.001168 0.007088 0.401471 -0.018305 -0.011755 17 C 0.000008 0.005007 0.015555 -0.111848 -0.102658 0.023148 18 C -0.000004 -0.002121 0.001168 -0.084703 0.375455 0.009546 19 C -0.000005 0.002567 -0.004539 0.065365 0.016076 0.051969 20 C -0.000250 -0.002163 -0.006071 0.045390 0.021313 0.151928 21 C 0.006383 0.001061 -0.001987 0.047697 -0.005501 0.174279 22 C -0.014254 0.000020 0.004171 -0.006643 0.000217 0.021184 23 C -0.064486 0.000048 0.001511 -0.014157 -0.000116 -0.089905 24 C 0.068754 0.000014 -0.001141 0.001790 0.000343 0.072155 25 C -1.309941 0.000002 -0.000164 0.000246 0.000018 0.043120 26 C -1.013903 0.000001 -0.000019 -0.000603 0.000004 0.023575 27 C 1.419444 0.000000 -0.000003 -0.000039 -0.000000 0.002323 28 C -5.988652 0.000000 -0.000002 0.000000 0.000000 0.005885 29 C -0.211522 -0.000000 0.000002 0.000024 -0.000001 -0.030360 30 C 0.115942 -0.000003 -0.000066 0.000842 0.000002 0.015980 31 C 14.344398 0.000000 0.000000 -0.000001 -0.000000 -0.000013 32 H 0.000000 0.423714 0.001141 0.000455 -0.000488 0.000287 33 H 0.000000 0.001141 0.431109 -0.002728 -0.000051 -0.000399 34 H -0.000001 0.000455 -0.002728 0.416466 -0.000540 -0.001463 35 H -0.000000 -0.000488 -0.000051 -0.000540 0.409554 -0.000588 36 H -0.000013 0.000287 -0.000399 -0.001463 -0.000588 0.609784 37 H -0.001199 0.000001 0.000252 -0.000528 -0.000003 -0.004323 38 H 0.031595 0.000000 -0.000022 0.000007 0.000000 0.002648 39 H -0.103044 -0.000000 0.000000 0.000000 -0.000000 -0.000197 40 H -0.055620 0.000000 0.000000 -0.000002 -0.000000 0.000428 41 H 0.008790 -0.000000 -0.000020 0.000154 0.000004 -0.009007 42 H -0.000013 -0.000009 0.007914 0.004726 0.000424 -0.015759 43 H 0.000025 0.000308 -0.005788 -0.005633 -0.000445 0.003137 37 38 39 40 41 42 1 S -0.364607 0.032277 -0.000847 -0.001413 0.023136 0.020054 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.000027 3 F 0.000012 0.000002 -0.000000 0.000002 -0.000064 -0.022510 4 O 0.004367 -0.000324 0.000005 0.000006 -0.000352 0.005160 5 H 0.002784 -0.000191 -0.000001 -0.000003 -0.000580 -0.000421 6 N -0.000011 0.000000 -0.000000 -0.000000 0.000004 0.001586 7 N 0.000050 -0.000002 0.000000 0.000000 0.000015 -0.006471 8 N -0.000106 0.000004 -0.000000 -0.000001 0.000092 0.071267 9 N -0.002098 0.008027 -0.001347 -0.000228 -0.020741 0.001704 10 N 0.000104 -0.000768 -0.001269 -0.002114 -0.000327 0.000000 11 C 0.000010 -0.000001 0.000000 -0.000000 0.000017 0.009583 12 C 0.000047 -0.000023 0.000000 0.000001 -0.000081 -0.018773 13 C 0.001934 -0.000276 0.000011 0.000110 -0.003683 0.070617 14 C 0.046405 -0.016025 0.000835 0.001732 -0.024081 -0.087649 15 C 0.002728 -0.000373 0.000002 0.000276 -0.005841 -0.122851 16 C 0.005243 -0.000570 0.000016 0.000052 -0.000817 0.008769 17 C 0.001101 -0.000101 0.000002 0.000019 -0.000574 -0.007128 18 C -0.000108 0.000028 -0.000001 -0.000015 0.000214 0.019411 19 C 0.000400 -0.000093 0.000003 -0.000032 0.000682 0.008224 20 C -0.005071 0.000825 -0.000032 -0.000368 0.004959 0.152611 21 C 0.040101 -0.011880 0.001037 0.002662 -0.013187 0.079267 22 C 0.084976 -0.092297 0.013778 0.008606 -0.002350 0.056515 23 C 0.827325 -0.228737 0.040162 0.013657 -0.044795 -0.013894 24 C -0.351038 0.104533 0.025048 0.013816 0.048491 0.036704 25 C -0.082977 -0.056701 0.102119 0.037606 0.000221 -0.000736 26 C -0.008330 0.490257 -0.010425 0.006085 -0.010249 -0.000007 27 C -0.004016 0.132662 0.174368 0.049206 -0.027523 -0.000390 28 C -0.000185 0.060257 -0.003824 0.013519 -0.013000 0.000046 29 C 0.056645 -0.167833 0.119021 0.268782 0.040875 0.000330 30 C -0.092489 0.107201 -0.051170 -0.044994 0.393996 0.002587 31 C -0.001199 0.031595 -0.103044 -0.055620 0.008790 -0.000013 32 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000009 33 H 0.000252 -0.000022 0.000000 0.000000 -0.000020 0.007914 34 H -0.000528 0.000007 0.000000 -0.000002 0.000154 0.004726 35 H -0.000003 0.000000 -0.000000 -0.000000 0.000004 0.000424 36 H -0.004323 0.002648 -0.000197 0.000428 -0.009007 -0.015759 37 H 0.623593 -0.065926 0.006903 -0.000133 -0.003410 0.000018 38 H -0.065926 0.446442 -0.025923 0.003339 -0.005311 -0.000038 39 H 0.006903 -0.025923 0.386657 -0.002591 0.002991 0.000000 40 H -0.000133 0.003339 -0.002591 0.374237 -0.013967 -0.000022 41 H -0.003410 -0.005311 0.002991 -0.013967 0.388007 0.000337 42 H 0.000018 -0.000038 0.000000 -0.000022 0.000337 0.469631 43 H 0.000184 0.000192 -0.000004 0.000024 -0.000448 -0.057847 43 1 S -0.027878 2 F -0.000033 3 F 0.004107 4 O -0.002161 5 H -0.016311 6 N 0.000918 7 N 0.016691 8 N -0.033658 9 N -0.005638 10 N 0.000000 11 C -0.015865 12 C -0.014563 13 C 0.448032 14 C 0.044803 15 C -0.034533 16 C -0.012860 17 C 0.015735 18 C -0.013633 19 C -0.013407 20 C -0.082663 21 C 0.038079 22 C -0.000037 23 C 0.044567 24 C -0.047293 25 C -0.000951 26 C 0.001827 27 C 0.000971 28 C -0.000171 29 C -0.000169 30 C -0.005876 31 C 0.000025 32 H 0.000308 33 H -0.005788 34 H -0.005633 35 H -0.000445 36 H 0.003137 37 H 0.000184 38 H 0.000192 39 H -0.000004 40 H 0.000024 41 H -0.000448 42 H -0.057847 43 H 0.471995 Mulliken charges: 1 1 S -1.077240 2 F -0.338904 3 F -0.334125 4 O -0.458554 5 H 0.280392 6 N -0.526681 7 N -0.353678 8 N 0.373368 9 N -0.347738 10 N -0.111464 11 C 0.075156 12 C 0.224696 13 C -0.955982 14 C 1.131626 15 C 0.848535 16 C -0.343646 17 C -0.122944 18 C 0.039733 19 C -0.412142 20 C -0.604831 21 C -0.436124 22 C 0.856960 23 C 1.300722 24 C -0.981804 25 C 0.426840 26 C -0.239001 27 C -0.439137 28 C 1.251381 29 C -0.447416 30 C -0.408137 31 C -1.379537 32 H 0.261999 33 H 0.234246 34 H 0.344547 35 H 0.308220 36 H 0.250427 37 H 0.281371 38 H 0.253118 39 H 0.327718 40 H 0.327340 41 H 0.287420 42 H 0.327003 43 H 0.306267 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -1.077240 2 F -0.338904 3 F -0.334125 4 O -0.178162 6 N -0.526681 7 N -0.353678 8 N 0.373368 9 N -0.347738 10 N -0.111464 11 C 0.337155 12 C 0.458941 13 C -0.322712 14 C 1.131626 15 C 0.848535 16 C 0.000901 17 C -0.122944 18 C 0.347954 19 C -0.412142 20 C -0.604831 21 C -0.185697 22 C 0.856960 23 C 1.582093 24 C -0.981804 25 C 0.426840 26 C 0.014117 27 C -0.111419 28 C 1.251381 29 C -0.120076 30 C -0.120717 31 C -1.379537 Electronic spatial extent (au): = 102093.5956 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4412 Y= -11.1871 Z= 8.3091 Tot= 13.9423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2198 YY= -349.7353 ZZ= -171.7844 XY= -13.4175 XZ= 42.6297 YZ= -32.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.6933 YY= -114.8221 ZZ= 63.1288 XY= -13.4175 XZ= 42.6297 YZ= -32.0135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1155.8414 YYY= -6138.5712 ZZZ= -5263.8191 XYY= -623.6560 XXY= -1421.5290 XXZ= -1142.5192 XZZ= 101.9985 YZZ= -2318.0940 YYZ= -2106.2773 XYZ= 194.2417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7460.7812 YYYY= -87262.2730 ZZZZ= -116168.9250 XXXY= -8506.6915 XXXZ= -5539.9290 YYYX= -11580.1919 YYYZ= -39447.7441 ZZZX= -863.5537 ZZZY= -53477.4698 XXYY= -12702.2861 XXZZ= -12380.4546 YYZZ= -36657.6100 XXYZ= -9021.9902 YYXZ= -1295.2229 ZZXY= -42.7969 N-N= 2.809450694718D+03 E-N=-9.731611847920D+03 KE= 1.749069003939D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM06L TD-FC\6-311++G(2d,3p)\C21H 13F2N5O1S1\JACOL\27-Jun-2023\0\\# M06L/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_M06L_ acetonitrile_UV\\0,1\S,0,2.175799,5.357335,7.775182\F,0,0.039431,7.367 793,1.070482\F,0,2.829135,10.167629,4.825041\O,0,2.569218,5.935563,5.0 52258\H,0,1.619661,5.752537,5.047942\N,0,4.946099,6.168474,1.651884\N, 0,4.798908,8.21496,2.63602\N,0,4.64138,7.222426,3.555073\N,0,1.773036, 7.738301,8.786695\N,0,0.082967,9.097253,16.07971\C,0,4.9816,7.522479,1 .521257\C,0,4.720381,6.019766,2.946447\C,0,4.279633,7.531761,4.917416\ C,0,2.760044,7.335107,5.1571\C,0,1.972656,8.099982,4.047887\C,0,1.2911 05,7.382836,3.062785\C,0,0.697458,8.074063,2.015407\C,0,0.724726,9.467 959,1.93967\C,0,1.427035,10.159876,2.905615\C,0,2.046186,9.487041,3.92 4932\C,0,2.370567,7.854597,6.483725\C,0,2.086556,7.135458,7.626841\C,0 ,1.806295,5.512941,9.416027\C,0,1.626316,6.854185,9.786532\C,0,1.29565 3,7.315226,11.137513\C,0,1.202239,6.420529,12.213915\C,0,0.890267,6.87 2912,13.484828\C,0,0.665236,8.241066,13.701865\C,0,0.75738,9.1451,12.6 31481\C,0,1.069954,8.681456,11.365651\C,0,0.345306,8.711356,15.008025\ H,0,5.15663,8.018915,0.576602\H,0,4.611103,5.090769,3.486677\H,0,1.257 346,6.300167,3.066567\H,0,0.163323,9.958227,1.145484\H,0,2.317649,8.93 2548,6.595289\H,0,1.725712,4.634319,10.041642\H,0,1.378648,5.360148,12 .066288\H,0,0.82088,6.176314,14.31292\H,0,0.583228,10.202001,12.801772 \H,0,1.143741,9.372168,10.53294\H,0,4.565239,8.56383,5.111608\H,0,4.81 9271,6.868625,5.598003\\Version=ES64L-G16RevA.03\HF=-1754.9840827\RMSD =2.238e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 22 hours 18 minutes 18.2 seconds. Elapsed time: 0 days 5 hours 34 minutes 56.5 seconds. File lengths (MBytes): RWF= 4005 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 27 19:52:44 2023.