Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_methanol_UV.com Output=isavuconazole_2113413_wB97XD_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22617.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= 22619. 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 4-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_wB97XD_methanol_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=me thanol) ---------------------------------------------------------------------- 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=-58/1,2,3,8; 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_wB97XD_methanol_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.72616 5.24161 7.31305 F -1.08186 8.01711 3.88672 F 3.94161 9.70837 4.06431 O 3.11393 5.63293 4.8496 H 3.28253 5.41842 3.91042 N 5.20748 7.48611 0.9276 N 4.35045 6.04868 2.43457 N 4.95773 7.08416 3.06225 N 2.06685 7.50485 8.47377 N -0.53934 9.41065 15.37446 C 4.52432 6.33874 1.15766 C 5.45765 7.92838 2.14929 C 4.96071 7.15456 4.51348 C 3.56236 6.91687 5.05382 C 2.44997 8.03057 4.95518 C 1.09208 7.55958 4.61668 C 0.15257 8.43552 4.21117 C 0.395 9.85415 4.35416 C 1.68467 10.26442 4.33328 C 2.69301 9.39471 4.47215 C 3.1189 7.5383 6.3068 C 2.33763 6.87206 7.36897 C 1.06608 5.46581 8.87911 C 1.34556 6.7204 9.34592 C 0.94236 7.28188 10.64997 C 0.40902 6.47054 11.65942 C 0.0242 7.01289 12.87488 C 0.1751 8.38629 13.09956 C 0.71346 9.20672 12.10219 C 1.09267 8.65309 10.88944 C -0.21993 8.95279 14.35769 H 4.14538 5.69934 0.37377 H 5.98302 8.83346 2.41431 H 0.856 6.50794 4.7123 H -0.44365 10.49166 4.62925 H 3.76459 8.31069 6.7118 H 0.50785 4.67388 9.35643 H 0.30049 5.40261 11.50657 H -0.38646 6.37748 13.65109 H 0.83099 10.26987 12.2784 H 1.50995 9.28224 10.11252 H 5.36015 8.12086 4.80723 H 5.60376 6.36481 4.90975 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726158 5.241606 7.313049 2 9 0 -1.081862 8.017108 3.886722 3 9 0 3.941611 9.708367 4.064311 4 8 0 3.113930 5.632927 4.849601 5 1 0 3.282532 5.418420 3.910415 6 7 0 5.207478 7.486108 0.927595 7 7 0 4.350452 6.048682 2.434571 8 7 0 4.957732 7.084162 3.062251 9 7 0 2.066853 7.504852 8.473771 10 7 0 -0.539340 9.410653 15.374459 11 6 0 4.524320 6.338740 1.157663 12 6 0 5.457650 7.928377 2.149289 13 6 0 4.960706 7.154564 4.513482 14 6 0 3.562363 6.916868 5.053819 15 6 0 2.449974 8.030567 4.955184 16 6 0 1.092084 7.559582 4.616681 17 6 0 0.152572 8.435522 4.211172 18 6 0 0.395004 9.854148 4.354155 19 6 0 1.684671 10.264420 4.333283 20 6 0 2.693011 9.394714 4.472151 21 6 0 3.118902 7.538304 6.306800 22 6 0 2.337631 6.872057 7.368972 23 6 0 1.066076 5.465811 8.879107 24 6 0 1.345563 6.720398 9.345920 25 6 0 0.942359 7.281879 10.649970 26 6 0 0.409021 6.470542 11.659422 27 6 0 0.024195 7.012894 12.874883 28 6 0 0.175104 8.386292 13.099560 29 6 0 0.713455 9.206721 12.102191 30 6 0 1.092673 8.653089 10.889444 31 6 0 -0.219925 8.952785 14.357691 32 1 0 4.145376 5.699340 0.373769 33 1 0 5.983024 8.833462 2.414307 34 1 0 0.855996 6.507939 4.712296 35 1 0 -0.443650 10.491657 4.629250 36 1 0 3.764587 8.310688 6.711796 37 1 0 0.507845 4.673881 9.356427 38 1 0 0.300487 5.402609 11.506575 39 1 0 -0.386457 6.377479 13.651091 40 1 0 0.830986 10.269873 12.278400 41 1 0 1.509949 9.282242 10.112524 42 1 0 5.360148 8.120858 4.807234 43 1 0 5.603757 6.364809 4.909746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.227629 0.000000 3 F 5.951007 5.303506 0.000000 4 O 2.854403 4.920988 4.232133 0.000000 5 H 3.745862 5.079535 4.343008 0.978013 0.000000 6 N 7.611268 6.970953 4.047202 4.816571 4.108280 7 N 5.598021 5.957640 4.026971 2.744851 1.927641 8 N 5.648661 6.166590 2.987152 2.949629 2.510055 9 N 2.566248 5.587292 5.273854 4.211304 5.162876 10 N 9.354131 11.584662 12.169100 11.763938 12.726702 11 C 6.849977 6.457086 4.488044 4.014695 3.157003 12 C 6.914274 6.766961 3.022259 4.248976 3.759333 13 C 4.686073 6.135914 2.786076 2.416389 2.488806 14 C 3.358909 4.913397 2.985870 1.375246 1.905525 15 C 3.723136 3.689940 2.415295 2.490113 2.933941 16 C 3.611850 2.338421 3.611398 2.802519 3.143477 17 C 4.722173 1.343192 3.999815 4.126957 4.357753 18 C 5.639377 2.402986 3.561416 5.045466 5.311347 19 C 5.840324 3.592149 2.339940 4.874433 5.120126 20 C 5.123847 4.060812 1.350449 3.804035 4.058817 21 C 2.868291 4.871596 3.227194 2.398732 3.203645 22 C 1.742239 5.012997 4.640926 2.912956 3.868787 23 C 1.714209 6.003887 7.032087 4.523113 5.440848 24 C 2.542488 6.113648 6.600213 4.952434 5.915379 25 C 3.988997 7.097856 7.632448 6.409294 7.373635 26 C 4.704901 8.064085 8.980446 7.375079 8.331335 27 C 6.080143 9.111468 10.011888 8.709531 9.670615 28 C 6.765983 9.305517 9.877762 9.180389 10.144198 29 C 6.299491 8.493072 8.676414 8.434118 9.383846 30 C 4.982983 7.360108 7.470776 7.048870 7.997838 31 C 8.196772 10.547968 11.128475 10.608479 11.571712 32 H 7.363134 6.710954 5.452882 4.593622 3.651203 33 H 7.417547 7.262717 2.766828 4.940221 4.603641 34 H 3.020711 2.591227 4.492621 2.425441 2.778154 35 H 6.282824 2.661213 4.490347 6.025959 6.335526 36 H 3.733090 5.617410 2.999003 3.325888 4.055284 37 H 2.445811 6.604696 8.071139 5.293669 6.157294 38 H 4.432169 8.173656 9.337271 7.230755 8.160545 39 H 6.776734 9.925466 11.033283 9.501226 10.452849 40 H 7.123167 8.896864 8.801280 9.049871 9.978469 41 H 4.920421 6.861389 6.532644 6.602167 7.519131 42 H 5.270207 6.508272 2.254854 3.352177 3.524762 43 H 4.698215 6.962340 3.828429 2.595863 2.698592 6 7 8 9 10 6 N 0.000000 7 N 2.252035 0.000000 8 N 2.186479 1.354618 0.000000 9 N 8.173656 6.618700 6.149692 0.000000 10 N 15.666578 14.235646 13.682866 7.618649 0.000000 11 C 1.355024 1.320931 2.090683 7.805408 15.401123 12 C 1.323149 2.200120 1.340193 7.188599 14.596786 13 C 3.609626 2.432541 1.452941 4.917416 12.381489 14 C 4.478411 2.869720 2.437496 3.778670 11.382379 15 C 4.911389 3.727355 3.281422 3.578214 10.927119 16 C 5.527316 4.202545 4.193508 3.978733 11.037110 17 C 6.102077 5.145436 5.122085 4.764490 11.227137 18 C 6.364655 5.814804 5.491842 5.028470 11.068730 19 C 5.632752 5.337035 4.737351 4.990483 11.295252 20 C 4.746493 4.253795 3.529225 4.469521 11.371397 21 C 5.770678 4.327799 3.756945 2.409085 9.955444 22 C 7.078447 5.392375 5.045569 1.301665 8.877458 23 C 9.190177 7.256646 7.183304 2.307280 7.767158 24 C 9.293487 7.566195 7.257037 1.377052 6.865392 25 C 10.618735 8.979346 8.586955 2.459684 5.389611 26 C 11.799520 10.040454 9.745699 3.737188 4.831681 27 C 13.031809 11.342236 10.983288 4.876911 3.509231 28 C 13.201964 11.689309 11.194492 5.074798 2.595171 29 C 12.166690 10.801103 10.209783 4.230068 3.509818 30 C 10.841213 9.427669 8.869338 2.846568 4.832466 31 C 14.559372 13.095150 12.565303 6.476602 1.159951 32 H 2.151122 2.100238 3.131388 8.555125 16.147480 33 H 2.151080 3.228111 2.128639 7.336123 14.520328 34 H 5.849459 4.196447 4.458578 4.075378 11.137972 35 H 7.393972 6.894930 6.575822 5.477588 10.799872 36 H 6.018210 4.873865 4.030774 2.576088 9.735268 37 H 10.051884 8.035409 8.076361 3.350222 7.729833 38 H 11.846280 9.955947 9.788982 4.091134 5.632961 39 H 13.943045 12.180178 11.882057 5.839036 3.491921 40 H 12.479736 11.274133 10.588493 4.862912 3.493084 41 H 10.062839 8.802007 8.150160 2.480881 5.648366 42 H 3.934185 3.308010 2.069213 4.966764 12.171022 43 H 4.155945 2.792347 2.085199 5.148948 12.510996 11 12 13 14 15 11 C 0.000000 12 C 2.093173 0.000000 13 C 3.481023 2.536759 0.000000 14 C 4.054581 3.612694 1.517836 0.000000 15 C 4.646112 4.114560 2.695600 1.577169 0.000000 16 C 5.023495 5.028141 3.891134 2.589681 1.476576 17 C 5.729973 5.714229 4.985017 3.826622 2.448591 18 C 6.294990 5.848112 5.306484 4.375992 2.812398 19 C 5.793024 4.945937 4.520628 3.905253 2.441833 20 C 4.866056 3.897315 3.187855 2.689578 1.467408 21 C 5.470628 4.786105 2.599132 1.467243 1.586396 22 C 6.606542 6.172149 3.887693 2.619525 2.679765 23 C 8.505419 8.404796 6.089229 4.792686 4.887772 24 C 8.791912 8.376155 6.050638 4.834763 4.713261 25 C 10.189399 9.647144 7.336198 6.189876 5.938352 26 C 11.280071 10.865384 8.500011 7.333264 7.179553 27 C 12.569759 12.058147 9.710934 8.584690 8.345160 28 C 12.873114 12.166487 9.906557 8.852496 8.463595 29 C 11.938622 11.099631 8.935267 7.939726 7.448392 30 C 10.575442 9.796353 7.606586 6.570263 6.119252 31 C 14.268211 13.502939 11.268584 10.247570 9.817636 32 H 1.080241 3.137378 4.463145 4.870847 5.412797 33 H 3.151287 1.079551 2.875825 4.062014 4.425284 34 H 5.110836 5.455444 4.160084 2.758312 2.217692 35 H 7.347065 6.895357 6.352689 5.385863 3.812644 36 H 5.942572 4.881505 2.756793 2.175435 2.211868 37 H 9.280278 9.329263 7.031065 5.733542 5.866016 38 H 11.216822 10.978827 8.584308 7.387210 7.378833 39 H 13.423970 12.994242 10.615645 9.476139 9.294990 40 H 12.359827 11.379258 9.330257 8.420073 7.827203 41 H 9.896473 8.990573 6.912598 5.949613 5.389665 42 H 4.146555 2.666688 1.086079 2.177711 2.915331 43 H 3.904355 3.175880 1.092819 2.119626 3.566954 16 17 18 19 20 16 C 0.000000 17 C 1.346993 0.000000 18 C 2.412441 1.446277 0.000000 19 C 2.783455 2.388955 1.353514 0.000000 20 C 2.439583 2.728001 2.346452 1.338814 0.000000 21 C 2.639118 3.741092 4.073767 3.658346 2.644537 22 C 3.098255 4.146156 4.664310 4.598901 3.857676 23 C 4.748982 5.607432 6.339009 6.638812 6.124088 24 C 4.809801 5.543511 5.970064 6.148302 5.720245 25 C 6.041532 6.588837 6.823009 7.024750 6.759756 26 C 7.159105 7.707356 8.050833 8.348240 8.088526 27 C 8.344888 8.780674 8.989607 9.289162 9.132445 28 C 8.572254 8.888553 8.870460 9.091412 9.043725 29 C 7.673936 7.948429 7.781557 7.900501 7.884890 30 C 6.367363 6.747625 6.681264 6.777175 6.655279 31 C 9.927218 10.166522 10.062869 10.287693 10.315251 32 H 5.548459 6.176960 6.868129 6.524782 5.706302 33 H 5.513122 6.114021 6.002564 4.919954 3.920958 34 H 1.082050 2.112228 3.396747 3.865424 3.430126 35 H 3.309940 2.181275 1.088777 2.160783 3.326651 36 H 3.477922 4.394924 4.392588 3.714895 2.709132 37 H 5.579767 6.383558 7.202126 7.607301 7.135641 38 H 7.262906 7.902110 8.425096 8.775494 8.434702 39 H 9.230602 9.676681 9.956452 10.306281 10.140995 40 H 8.131162 8.300919 7.947111 7.990851 8.072829 41 H 5.774639 6.114357 5.893131 5.864710 5.764208 42 H 4.309027 5.251014 5.278469 4.281194 2.974661 43 H 4.676384 5.872927 6.294067 5.558643 4.224246 21 22 23 24 25 21 C 0.000000 22 C 1.477321 0.000000 23 C 3.889227 2.423817 0.000000 24 C 3.612472 2.217098 1.367485 0.000000 25 C 4.864794 3.588828 2.539560 1.475934 0.000000 26 C 6.093778 4.721092 3.028425 2.508352 1.400611 27 C 7.279628 5.973849 4.409672 3.779570 2.421903 28 C 7.451619 6.309443 5.209152 4.270245 2.794441 29 C 6.492792 5.521953 4.950457 3.765421 2.422057 30 C 5.133125 4.137115 3.768409 2.486305 1.400057 31 C 8.829800 7.727400 6.620247 5.705449 4.229660 32 H 6.295736 7.319568 9.048613 9.454153 10.879525 33 H 5.003212 6.456369 8.792673 8.603391 9.779666 34 H 2.953784 3.063617 4.300288 4.664256 5.988524 35 H 4.922219 5.323824 6.752754 6.298464 6.962239 36 H 1.085130 2.130198 4.480237 3.913989 4.953043 37 H 4.931811 3.482825 1.080097 2.211360 2.943418 38 H 6.288268 4.840350 2.737464 2.738098 2.162736 39 H 8.220320 6.865150 5.070781 4.653169 3.404470 40 H 6.953850 6.157728 5.889777 4.632818 3.404746 41 H 4.484817 3.744480 4.035280 2.679132 2.147664 42 H 2.758850 4.154229 6.486022 6.219152 7.372809 43 H 3.082751 4.119790 6.095455 6.159407 7.451162 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408072 1.399813 0.000000 29 C 2.788440 2.425904 1.399168 0.000000 30 C 2.413246 2.788163 2.407847 1.386027 0.000000 31 C 3.719914 2.453873 1.435220 2.454172 3.720412 32 H 11.913063 13.228281 13.598843 12.713602 11.341210 33 H 11.051020 12.175622 12.169903 11.034617 9.786522 34 H 6.961591 8.220383 8.621950 7.868563 6.543305 35 H 8.143693 8.961648 8.749947 7.670385 6.703033 36 H 6.254995 7.325192 7.327594 6.258485 4.970825 37 H 2.922592 4.252579 5.282401 5.303596 4.304214 38 H 1.084261 2.131108 3.384625 3.872540 3.402063 39 H 2.146670 1.083922 2.157514 3.407860 3.872069 40 H 3.872480 3.408022 2.156934 1.084046 2.147480 41 H 3.392726 3.871438 3.392185 2.144500 1.083309 42 H 8.613343 9.735858 9.783548 8.717067 7.449019 43 H 8.517898 9.746534 10.031437 9.150015 7.832170 31 32 33 34 35 31 C 0.000000 32 H 15.006360 0.000000 33 H 13.458649 4.166949 0.000000 34 H 10.008423 5.504241 6.080726 0.000000 35 H 9.851941 7.882549 6.996979 4.191179 0.000000 36 H 8.645712 6.865473 4.864480 3.963307 5.177150 37 H 6.622032 9.745324 9.771015 5.005290 7.556326 38 H 4.582951 11.781791 11.257500 6.905981 8.587767 39 H 2.675671 14.045806 13.147907 9.025673 9.915813 40 H 2.676301 13.175553 11.220833 8.449775 7.757795 41 H 4.595917 10.706354 8.914726 6.106298 5.945210 42 H 11.092364 5.195674 2.573301 4.785176 6.271877 43 H 11.396340 4.810905 3.530624 4.754020 7.326710 36 37 38 39 40 36 H 0.000000 37 H 5.552189 0.000000 38 H 6.591420 2.279732 0.000000 39 H 8.313981 4.705971 2.453816 0.000000 40 H 6.590258 6.321192 4.956551 4.303159 0.000000 41 H 4.194313 4.776284 4.296246 4.955347 2.475364 42 H 2.491828 7.491439 8.824410 10.690026 8.997216 43 H 3.227441 6.971408 8.518724 10.596883 9.608638 41 42 43 41 H 0.000000 42 H 6.657248 0.000000 43 H 7.234610 1.775827 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): 0.3258389 0.0643658 0.0619601 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 2863.8508324778 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.8166851234 Hartrees. ------------------------------------------------------------------------------ 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= 1.26D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 9.10D-07 NBFU= 981 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. Error on total polarization charges = 0.02152 SCF Done: E(RwB97XD) = -1754.70945077 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 981 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 947 NOA= 74 NOB= 74 NVA= 873 NVB= 873 **** Warning!!: The largest alpha MO coefficient is 0.12696628D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1218 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1799 1307. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 18 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 9 New state 9 was old state 12 New state 10 was old state 5 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 10 New state 9 was old state 7 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 136 NMult 120 NNew 16 Iteration 7 Dimension 148 NMult 136 NNew 12 Iteration 8 Dimension 154 NMult 148 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0425 -0.9549 0.5479 1.2138 0.0741 2 0.3929 0.5997 -0.2691 0.5864 0.0498 3 0.3122 -0.8792 1.0422 1.9566 0.1995 4 -0.4040 1.0036 2.2881 6.4057 0.7092 5 1.0833 -0.6414 -0.6732 2.0381 0.2383 6 0.1230 -0.4060 0.1872 0.2150 0.0259 7 0.0855 -0.2756 0.4535 0.2889 0.0365 8 -0.2846 0.0625 1.0336 1.1532 0.1489 9 0.0166 0.0505 -0.3897 0.1547 0.0203 10 -0.1404 0.1440 0.7912 0.6664 0.0894 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0040 0.0871 -0.0505 0.0102 0.0739 2 -0.0500 -0.0770 0.0341 0.0096 0.0502 3 -0.0478 0.1349 -0.1591 0.0458 0.1996 4 0.0665 -0.1667 -0.3796 0.1763 0.7077 5 -0.1899 0.1124 0.1172 0.0624 0.2373 6 -0.0224 0.0731 -0.0337 0.0070 0.0257 7 -0.0159 0.0527 -0.0859 0.0104 0.0367 8 0.0555 -0.0108 -0.2009 0.0435 0.1498 9 -0.0040 -0.0099 0.0765 0.0060 0.0203 10 0.0281 -0.0293 -0.1591 0.0270 0.0893 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.5953 0.3315 0.1720 2 0.8602 -0.4052 1.3491 3 -3.7518 0.7409 1.7646 4 -1.7157 2.4131 -1.0603 5 -0.1948 -2.6128 3.3467 6 -1.5881 -0.0307 0.7159 7 -0.9533 0.4341 1.8278 8 -2.3765 1.7313 -1.0006 9 0.5680 -0.6100 0.4867 10 -1.7463 1.4264 -0.2908 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1601 3.0926 -1.3777 0.2635 -0.1523 -0.0372 2 -0.3248 -2.5404 0.9027 -1.1691 -0.3030 -0.0607 3 -0.2620 3.7773 -4.3941 -0.4395 -0.6198 -0.9328 4 0.1126 -4.2818 -15.4656 0.7133 1.2133 -9.0578 5 -1.4206 3.5209 4.4290 -2.5604 -1.7326 2.8010 6 -0.3044 2.2463 -1.5209 -0.2087 0.0752 0.7033 7 -0.2441 1.6981 -3.3045 -0.0484 -0.0992 -0.9400 8 0.6365 -0.8872 -6.1706 0.7716 0.2668 -3.7769 9 -0.1150 -0.1297 2.4505 -0.1328 -0.0729 1.2215 10 0.2790 -0.6870 -5.0560 0.0687 0.0872 -2.3069 <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 77.7784 43.2520 84.5060 68.5121 80.73 2 38.9088 127.4928 23.3962 63.2659 77.80 3 -62.8531 -293.3151 349.1087 -2.3531 90.10 4 -145.3534 -91.7802 -247.5252 -161.5529 94.94 5 -13.6643 397.7356 162.5628 182.2113 82.67 6 -48.4644 -22.1156 106.5002 11.9734 86.38 7 -232.9606 -244.7576 33.3596 -148.1195 123.61 8 55.0476 26.7629 102.3728 61.3944 85.53 9 58.3409 72.3383 16.9349 49.2047 56.66 10 -6.9362 -99.9601 -50.2934 -52.3966 96.88 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 47.9484 223.8439 -66.6336 68.3862 2 -238.9647 171.8210 256.7501 63.2021 3 828.3929 460.6314 -1300.5010 -3.8256 4 -490.1036 -1712.5254 1715.6355 -162.3312 5 149.2574 -1185.0821 1593.3406 185.8386 6 138.0808 -8.8147 -94.7635 11.5009 7 57.6407 84.5895 -586.2064 -147.9921 8 -478.2819 -76.4999 731.3144 58.8442 9 -6.6858 21.7728 134.1187 49.7352 10 -173.3934 -145.2070 162.6877 -51.9709 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0002 -0.0832 -0.0277 0.1110 0.0740 2 -0.0197 -0.0462 -0.0092 0.0750 0.0500 3 -0.0149 -0.1186 -0.1658 0.2993 0.1996 4 -0.0269 -0.1673 -0.8685 1.0626 0.7084 5 -0.2057 -0.0721 -0.0789 0.3567 0.2378 6 -0.0028 -0.0297 -0.0063 0.0387 0.0258 7 -0.0014 -0.0145 -0.0390 0.0548 0.0366 8 -0.0158 -0.0007 -0.2076 0.2241 0.1494 9 -0.0001 -0.0005 -0.0298 0.0304 0.0203 10 -0.0040 -0.0042 -0.1259 0.1340 0.0894 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.4903 eV 497.87 nm f=0.0741 =0.000 106 ->109 0.16211 107 ->109 -0.34664 108 ->109 0.58130 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.61793453 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 3.4633 eV 358.00 nm f=0.0498 =0.000 106 ->109 0.66370 107 ->109 0.16853 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.1612 eV 297.95 nm f=0.1995 =0.000 103 ->109 -0.12869 104 ->109 0.29906 106 ->109 -0.12552 107 ->109 0.46573 108 ->109 0.33371 108 ->111 0.11531 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.5188 eV 274.37 nm f=0.7092 =0.000 107 ->110 0.48344 108 ->110 0.47098 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7714 eV 259.85 nm f=0.2383 =0.000 100 ->109 0.18923 102 ->109 -0.30486 103 ->109 -0.19521 104 ->109 0.36343 105 ->109 0.10065 105 ->110 -0.10882 107 ->109 -0.19886 107 ->111 -0.13306 108 ->109 -0.10270 108 ->111 -0.20922 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9268 eV 251.65 nm f=0.0259 =0.000 102 ->109 -0.12357 104 ->110 -0.10794 105 ->110 0.49007 107 ->109 -0.11170 107 ->111 0.20197 107 ->112 0.12128 107 ->113 -0.19583 108 ->111 0.17042 108 ->113 -0.14714 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1520 eV 240.65 nm f=0.0365 =0.000 102 ->109 -0.13512 105 ->110 -0.12491 107 ->109 -0.10056 107 ->117 -0.10732 107 ->120 0.14182 108 ->111 0.35177 108 ->112 -0.20643 108 ->115 -0.10470 108 ->117 0.18742 108 ->119 -0.12240 108 ->120 -0.21128 108 ->121 0.13829 108 ->122 0.13780 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2716 eV 235.19 nm f=0.1489 =0.000 101 ->109 0.12136 105 ->110 -0.15443 107 ->109 -0.14848 107 ->111 0.19189 107 ->112 -0.11155 107 ->117 0.11613 107 ->120 -0.12510 108 ->111 0.32512 108 ->113 0.15451 108 ->115 0.12151 108 ->117 -0.15412 108 ->119 0.10211 108 ->120 0.21152 108 ->121 -0.10707 108 ->122 -0.12019 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3441 eV 232.00 nm f=0.0203 =0.000 100 ->109 -0.14753 101 ->109 0.40172 101 ->110 -0.14280 101 ->111 0.28562 101 ->113 0.12348 102 ->109 -0.21605 102 ->111 -0.18285 103 ->109 -0.12466 104 ->109 -0.11585 108 ->111 -0.13051 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4758 eV 226.42 nm f=0.0894 =0.000 97 ->109 -0.17663 101 ->109 0.21337 101 ->111 0.10770 102 ->109 0.29173 103 ->109 0.26001 104 ->109 0.28877 104 ->110 -0.10852 105 ->109 0.13812 107 ->110 0.11539 107 ->111 -0.18333 108 ->110 -0.10957 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07098 -24.84393 -24.83622 -19.28643 -14.54442 Alpha occ. eigenvalues -- -14.48303 -14.45364 -14.44834 -14.44504 -10.40894 Alpha occ. eigenvalues -- -10.40638 -10.39182 -10.38031 -10.37073 -10.36039 Alpha occ. eigenvalues -- -10.35800 -10.35333 -10.35272 -10.34473 -10.34364 Alpha occ. eigenvalues -- -10.34297 -10.33436 -10.33143 -10.32907 -10.32210 Alpha occ. eigenvalues -- -10.31936 -10.31872 -10.31114 -10.30749 -10.28223 Alpha occ. eigenvalues -- -8.11032 -6.05847 -6.05473 -6.05188 -1.35678 Alpha occ. eigenvalues -- -1.35045 -1.21383 -1.18449 -1.09428 -1.03270 Alpha occ. eigenvalues -- -1.02845 -1.01970 -0.99194 -0.97130 -0.95952 Alpha occ. eigenvalues -- -0.91946 -0.91639 -0.87548 -0.87379 -0.86696 Alpha occ. eigenvalues -- -0.85981 -0.82920 -0.76915 -0.75283 -0.74688 Alpha occ. eigenvalues -- -0.73514 -0.73019 -0.72713 -0.71494 -0.68510 Alpha occ. eigenvalues -- -0.67352 -0.66321 -0.66275 -0.65774 -0.63861 Alpha occ. eigenvalues -- -0.63824 -0.62143 -0.61707 -0.59586 -0.59072 Alpha occ. eigenvalues -- -0.58783 -0.57724 -0.57622 -0.56418 -0.56128 Alpha occ. eigenvalues -- -0.55153 -0.54613 -0.53951 -0.53464 -0.53354 Alpha occ. eigenvalues -- -0.53024 -0.51814 -0.51604 -0.50655 -0.50470 Alpha occ. eigenvalues -- -0.49859 -0.49040 -0.48125 -0.47784 -0.47404 Alpha occ. eigenvalues -- -0.46665 -0.46120 -0.45217 -0.45158 -0.43280 Alpha occ. eigenvalues -- -0.42747 -0.42199 -0.39575 -0.39238 -0.38710 Alpha occ. eigenvalues -- -0.38406 -0.37711 -0.37048 -0.36312 -0.35732 Alpha occ. eigenvalues -- -0.34129 -0.31741 -0.30195 Alpha virt. eigenvalues -- -0.05173 -0.01424 0.01926 0.03616 0.03819 Alpha virt. eigenvalues -- 0.04381 0.04806 0.04893 0.05243 0.05437 Alpha virt. eigenvalues -- 0.05925 0.06430 0.06736 0.06874 0.07139 Alpha virt. eigenvalues -- 0.07862 0.08164 0.08184 0.08633 0.08781 Alpha virt. eigenvalues -- 0.08825 0.09224 0.09524 0.09693 0.10337 Alpha virt. eigenvalues -- 0.10345 0.10707 0.10946 0.11336 0.11427 Alpha virt. eigenvalues -- 0.11680 0.11926 0.12337 0.12492 0.13165 Alpha virt. eigenvalues -- 0.13377 0.13725 0.13812 0.14289 0.14327 Alpha virt. eigenvalues -- 0.14625 0.15084 0.15358 0.15648 0.15767 Alpha virt. eigenvalues -- 0.15892 0.16046 0.16159 0.16325 0.16561 Alpha virt. eigenvalues -- 0.16736 0.17026 0.17328 0.17449 0.17868 Alpha virt. eigenvalues -- 0.18067 0.18481 0.18580 0.18786 0.18944 Alpha virt. eigenvalues -- 0.19209 0.19318 0.19784 0.19915 0.20044 Alpha virt. eigenvalues -- 0.20188 0.20359 0.20447 0.20825 0.21207 Alpha virt. eigenvalues -- 0.21301 0.21514 0.21860 0.21984 0.22309 Alpha virt. eigenvalues -- 0.22574 0.22717 0.23123 0.23259 0.23569 Alpha virt. eigenvalues -- 0.23656 0.23917 0.24111 0.24624 0.24955 Alpha virt. eigenvalues -- 0.25175 0.25357 0.25567 0.26132 0.26341 Alpha virt. eigenvalues -- 0.26535 0.26735 0.26951 0.27386 0.27461 Alpha virt. eigenvalues -- 0.27758 0.28017 0.28185 0.28463 0.28622 Alpha virt. eigenvalues -- 0.28989 0.29134 0.29202 0.29443 0.29707 Alpha virt. eigenvalues -- 0.29811 0.30319 0.30392 0.30553 0.30873 Alpha virt. eigenvalues -- 0.31143 0.31238 0.31732 0.32138 0.32235 Alpha virt. eigenvalues -- 0.32272 0.32536 0.32878 0.32899 0.33297 Alpha virt. eigenvalues -- 0.33421 0.33768 0.33850 0.34082 0.34159 Alpha virt. eigenvalues -- 0.34473 0.34736 0.35203 0.35335 0.35712 Alpha virt. eigenvalues -- 0.35772 0.35963 0.36363 0.36507 0.36736 Alpha virt. eigenvalues -- 0.37010 0.37375 0.37555 0.37702 0.38347 Alpha virt. eigenvalues -- 0.38643 0.39139 0.39276 0.39522 0.39741 Alpha virt. eigenvalues -- 0.39935 0.40082 0.40502 0.40852 0.40934 Alpha virt. eigenvalues -- 0.41561 0.41896 0.42035 0.42557 0.42783 Alpha virt. eigenvalues -- 0.42876 0.43554 0.43801 0.44272 0.44426 Alpha virt. eigenvalues -- 0.44652 0.45332 0.45856 0.45947 0.46299 Alpha virt. eigenvalues -- 0.46543 0.47157 0.47722 0.48002 0.48230 Alpha virt. eigenvalues -- 0.48703 0.48914 0.49054 0.49479 0.49751 Alpha virt. eigenvalues -- 0.50530 0.50849 0.51105 0.51553 0.52152 Alpha virt. eigenvalues -- 0.52213 0.52893 0.52975 0.53484 0.53652 Alpha virt. eigenvalues -- 0.54032 0.54319 0.54574 0.54853 0.55281 Alpha virt. eigenvalues -- 0.55997 0.56326 0.56891 0.57113 0.57570 Alpha virt. eigenvalues -- 0.57834 0.58211 0.58867 0.59195 0.59595 Alpha virt. eigenvalues -- 0.60201 0.60404 0.61307 0.61562 0.61831 Alpha virt. eigenvalues -- 0.62017 0.62507 0.62848 0.63008 0.63281 Alpha virt. eigenvalues -- 0.63956 0.64089 0.64816 0.64987 0.65246 Alpha virt. eigenvalues -- 0.65524 0.65967 0.66147 0.66520 0.66680 Alpha virt. eigenvalues -- 0.66886 0.67496 0.67601 0.67988 0.68402 Alpha virt. eigenvalues -- 0.68704 0.69087 0.69550 0.69831 0.70374 Alpha virt. eigenvalues -- 0.70926 0.71298 0.71761 0.72328 0.72567 Alpha virt. eigenvalues -- 0.72600 0.73332 0.73703 0.74058 0.74383 Alpha virt. eigenvalues -- 0.74764 0.75318 0.75545 0.75764 0.76094 Alpha virt. eigenvalues -- 0.76429 0.76675 0.76988 0.77071 0.77795 Alpha virt. eigenvalues -- 0.78036 0.78513 0.78642 0.78863 0.79355 Alpha virt. eigenvalues -- 0.79691 0.80318 0.80686 0.80864 0.81190 Alpha virt. eigenvalues -- 0.81344 0.81849 0.82172 0.82457 0.82911 Alpha virt. eigenvalues -- 0.83067 0.83216 0.83561 0.83694 0.84252 Alpha virt. eigenvalues -- 0.84699 0.85018 0.85304 0.85466 0.86018 Alpha virt. eigenvalues -- 0.86060 0.86680 0.86892 0.87083 0.87268 Alpha virt. eigenvalues -- 0.87551 0.87873 0.88653 0.88842 0.89177 Alpha virt. eigenvalues -- 0.89740 0.90255 0.90484 0.90753 0.91346 Alpha virt. eigenvalues -- 0.91611 0.92127 0.92538 0.92746 0.93142 Alpha virt. eigenvalues -- 0.93844 0.94188 0.94583 0.94908 0.95056 Alpha virt. eigenvalues -- 0.95402 0.95676 0.96085 0.96197 0.96705 Alpha virt. eigenvalues -- 0.97150 0.97459 0.97495 0.97891 0.98246 Alpha virt. eigenvalues -- 0.98736 0.99101 0.99440 0.99741 1.00352 Alpha virt. eigenvalues -- 1.00713 1.01315 1.01967 1.02201 1.02487 Alpha virt. eigenvalues -- 1.02858 1.03404 1.04028 1.04091 1.04485 Alpha virt. eigenvalues -- 1.04710 1.05518 1.05933 1.06482 1.06995 Alpha virt. eigenvalues -- 1.07216 1.07760 1.07885 1.09085 1.09205 Alpha virt. eigenvalues -- 1.09228 1.09792 1.09955 1.10543 1.11173 Alpha virt. eigenvalues -- 1.11886 1.12563 1.12867 1.13634 1.14203 Alpha virt. eigenvalues -- 1.14291 1.15150 1.15445 1.16114 1.17244 Alpha virt. eigenvalues -- 1.17788 1.18226 1.18704 1.19021 1.19454 Alpha virt. eigenvalues -- 1.19637 1.19941 1.20635 1.20983 1.21991 Alpha virt. eigenvalues -- 1.22085 1.22735 1.23476 1.23770 1.25140 Alpha virt. eigenvalues -- 1.25493 1.26224 1.26646 1.26711 1.27523 Alpha virt. eigenvalues -- 1.27921 1.28501 1.29251 1.29660 1.30524 Alpha virt. eigenvalues -- 1.30773 1.31195 1.31646 1.32280 1.32789 Alpha virt. eigenvalues -- 1.33156 1.33906 1.34822 1.35132 1.35868 Alpha virt. eigenvalues -- 1.36226 1.36386 1.36765 1.37210 1.37982 Alpha virt. eigenvalues -- 1.38707 1.38817 1.39587 1.39907 1.40163 Alpha virt. eigenvalues -- 1.41464 1.42143 1.42958 1.43663 1.44090 Alpha virt. eigenvalues -- 1.45084 1.45715 1.45856 1.46987 1.47256 Alpha virt. eigenvalues -- 1.47777 1.48774 1.49036 1.49811 1.50738 Alpha virt. eigenvalues -- 1.50892 1.51743 1.51830 1.51978 1.52415 Alpha virt. eigenvalues -- 1.53288 1.53734 1.54390 1.55857 1.56113 Alpha virt. eigenvalues -- 1.56535 1.57364 1.57699 1.58434 1.59478 Alpha virt. eigenvalues -- 1.60178 1.60330 1.60778 1.61502 1.61696 Alpha virt. eigenvalues -- 1.62345 1.62745 1.63188 1.64484 1.64712 Alpha virt. eigenvalues -- 1.65449 1.66101 1.66903 1.67256 1.68338 Alpha virt. eigenvalues -- 1.68724 1.68867 1.70295 1.70837 1.71914 Alpha virt. eigenvalues -- 1.72406 1.74521 1.75192 1.76312 1.77343 Alpha virt. eigenvalues -- 1.78049 1.78900 1.80330 1.80510 1.81499 Alpha virt. eigenvalues -- 1.82273 1.82483 1.83136 1.84398 1.84504 Alpha virt. eigenvalues -- 1.85721 1.86218 1.87355 1.88363 1.88731 Alpha virt. eigenvalues -- 1.89333 1.90445 1.91104 1.93416 1.93937 Alpha virt. eigenvalues -- 1.94830 1.96363 1.96992 1.97515 1.98254 Alpha virt. eigenvalues -- 2.00155 2.00470 2.01272 2.01878 2.04928 Alpha virt. eigenvalues -- 2.05350 2.05857 2.07243 2.08591 2.09606 Alpha virt. eigenvalues -- 2.10320 2.10938 2.12020 2.12902 2.13075 Alpha virt. eigenvalues -- 2.13760 2.14157 2.15710 2.17301 2.17807 Alpha virt. eigenvalues -- 2.18482 2.19368 2.20618 2.21284 2.22947 Alpha virt. eigenvalues -- 2.23543 2.24468 2.25162 2.26561 2.28173 Alpha virt. eigenvalues -- 2.30373 2.30798 2.32304 2.33262 2.35270 Alpha virt. eigenvalues -- 2.35712 2.36768 2.37595 2.38440 2.39373 Alpha virt. eigenvalues -- 2.41281 2.42250 2.43268 2.45349 2.46256 Alpha virt. eigenvalues -- 2.47817 2.49151 2.50038 2.50755 2.51615 Alpha virt. eigenvalues -- 2.52937 2.54113 2.55665 2.56353 2.59062 Alpha virt. eigenvalues -- 2.59594 2.61042 2.61867 2.63112 2.63992 Alpha virt. eigenvalues -- 2.64500 2.64875 2.65999 2.68634 2.71984 Alpha virt. eigenvalues -- 2.73388 2.73895 2.74421 2.75288 2.78393 Alpha virt. eigenvalues -- 2.80142 2.80725 2.84623 2.85963 2.88233 Alpha virt. eigenvalues -- 2.88552 2.89740 2.91603 2.92278 2.92764 Alpha virt. eigenvalues -- 2.93282 2.95014 2.96020 2.97415 2.97960 Alpha virt. eigenvalues -- 2.98749 2.99372 2.99819 3.00990 3.01542 Alpha virt. eigenvalues -- 3.02563 3.03596 3.04076 3.04492 3.05116 Alpha virt. eigenvalues -- 3.06198 3.07076 3.07594 3.08850 3.09455 Alpha virt. eigenvalues -- 3.11738 3.12459 3.14028 3.14910 3.16063 Alpha virt. eigenvalues -- 3.17860 3.18749 3.19298 3.20790 3.21561 Alpha virt. eigenvalues -- 3.22449 3.23415 3.23663 3.23921 3.24356 Alpha virt. eigenvalues -- 3.26457 3.27750 3.28207 3.29938 3.31429 Alpha virt. eigenvalues -- 3.32085 3.32651 3.33824 3.34598 3.35515 Alpha virt. eigenvalues -- 3.36049 3.36463 3.37868 3.38187 3.39792 Alpha virt. eigenvalues -- 3.40445 3.41011 3.41365 3.42616 3.43219 Alpha virt. eigenvalues -- 3.43645 3.44527 3.45186 3.45661 3.46238 Alpha virt. eigenvalues -- 3.47053 3.48037 3.48437 3.49288 3.50052 Alpha virt. eigenvalues -- 3.50242 3.50395 3.50861 3.51269 3.51590 Alpha virt. eigenvalues -- 3.53367 3.53901 3.54408 3.54517 3.54850 Alpha virt. eigenvalues -- 3.55909 3.56544 3.57094 3.57353 3.58071 Alpha virt. eigenvalues -- 3.58657 3.59451 3.59657 3.60830 3.61223 Alpha virt. eigenvalues -- 3.62100 3.63806 3.64229 3.65126 3.66295 Alpha virt. eigenvalues -- 3.66379 3.67561 3.68172 3.68874 3.69226 Alpha virt. eigenvalues -- 3.69308 3.69400 3.69880 3.70256 3.71859 Alpha virt. eigenvalues -- 3.72470 3.72854 3.74203 3.74300 3.74890 Alpha virt. eigenvalues -- 3.75283 3.75623 3.76585 3.77030 3.77717 Alpha virt. eigenvalues -- 3.77883 3.78707 3.79234 3.79567 3.79855 Alpha virt. eigenvalues -- 3.81638 3.83341 3.83664 3.83992 3.84862 Alpha virt. eigenvalues -- 3.85269 3.86075 3.86843 3.87069 3.88154 Alpha virt. eigenvalues -- 3.89082 3.90771 3.91053 3.92257 3.92772 Alpha virt. eigenvalues -- 3.93357 3.94198 3.95288 3.96800 3.97320 Alpha virt. eigenvalues -- 3.97707 3.98620 4.00281 4.00727 4.01776 Alpha virt. eigenvalues -- 4.02193 4.02897 4.04323 4.05581 4.06033 Alpha virt. eigenvalues -- 4.07175 4.07492 4.08542 4.08909 4.10117 Alpha virt. eigenvalues -- 4.10855 4.11666 4.13650 4.14239 4.14714 Alpha virt. eigenvalues -- 4.16419 4.16893 4.17116 4.18496 4.20607 Alpha virt. eigenvalues -- 4.22464 4.23195 4.23699 4.24439 4.26695 Alpha virt. eigenvalues -- 4.28656 4.29556 4.31865 4.34182 4.37024 Alpha virt. eigenvalues -- 4.39164 4.41514 4.47517 4.50333 4.53344 Alpha virt. eigenvalues -- 4.55581 4.59614 4.63442 4.66485 4.70031 Alpha virt. eigenvalues -- 4.72169 4.77771 4.78549 4.84856 4.86550 Alpha virt. eigenvalues -- 4.88616 4.90154 4.93124 4.93283 4.95752 Alpha virt. eigenvalues -- 5.03377 5.08391 5.09388 5.11614 5.11963 Alpha virt. eigenvalues -- 5.13469 5.14454 5.15920 5.17300 5.18186 Alpha virt. eigenvalues -- 5.19039 5.21146 5.21449 5.24419 5.26967 Alpha virt. eigenvalues -- 5.28102 5.29081 5.33354 5.34917 5.39446 Alpha virt. eigenvalues -- 5.39901 5.41862 5.43920 5.49394 5.55741 Alpha virt. eigenvalues -- 5.60675 5.64998 5.66685 5.72942 5.78523 Alpha virt. eigenvalues -- 5.84464 5.89138 6.04841 6.06474 6.47356 Alpha virt. eigenvalues -- 6.54148 6.59127 6.69098 6.87175 6.92247 Alpha virt. eigenvalues -- 7.05552 7.15910 7.21423 7.36743 7.55937 Alpha virt. eigenvalues -- 8.30636 8.35208 8.36448 8.37363 8.39572 Alpha virt. eigenvalues -- 8.42403 8.43742 8.44522 8.44869 8.49190 Alpha virt. eigenvalues -- 8.50956 8.52655 8.53778 8.56088 8.58694 Alpha virt. eigenvalues -- 8.59877 8.60114 8.60714 8.63042 8.64897 Alpha virt. eigenvalues -- 8.65519 8.66128 8.68628 8.72137 8.74465 Alpha virt. eigenvalues -- 8.76423 8.78950 8.81095 8.81648 8.83692 Alpha virt. eigenvalues -- 8.85128 8.85625 8.88317 8.89792 8.91751 Alpha virt. eigenvalues -- 8.93932 8.94042 8.98858 9.03392 9.07794 Alpha virt. eigenvalues -- 9.18572 9.23599 9.25269 9.32580 9.37350 Alpha virt. eigenvalues -- 9.38658 9.59090 9.65120 9.83718 9.85409 Alpha virt. eigenvalues -- 17.48509 17.88645 17.97526 23.80159 23.83992 Alpha virt. eigenvalues -- 23.97806 24.00192 24.07856 24.08363 24.12403 Alpha virt. eigenvalues -- 24.14640 24.15015 24.16747 24.20116 24.21060 Alpha virt. eigenvalues -- 24.22684 24.27318 24.30083 24.30173 24.31545 Alpha virt. eigenvalues -- 24.33301 24.37917 24.40612 24.44733 35.73237 Alpha virt. eigenvalues -- 35.75827 35.85661 35.87592 36.01011 50.25508 Alpha virt. eigenvalues -- 67.00530 67.02714 189.60985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.607500 -0.006170 -0.000180 -0.003475 -0.006497 0.000396 2 F -0.006170 9.278194 0.000116 0.000158 0.000928 0.000018 3 F -0.000180 0.000116 9.225690 -0.003244 0.000506 -0.002963 4 O -0.003475 0.000158 -0.003244 8.413520 0.068307 -0.000493 5 H -0.006497 0.000928 0.000506 0.068307 0.444394 0.001460 6 N 0.000396 0.000018 -0.002963 -0.000493 0.001460 6.953027 7 N 0.001376 0.000199 -0.012626 0.003103 -0.007006 -0.006996 8 N 0.010210 0.000270 -0.005716 0.018946 -0.024239 0.006743 9 N -0.264456 0.000781 0.000614 0.005081 -0.000594 -0.000005 10 N 0.000036 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000815 -0.000360 -0.004617 0.031940 -0.031918 0.304497 12 C -0.006113 0.000205 0.007976 -0.048184 0.037883 0.212180 13 C -0.151248 0.003940 -0.016779 0.066793 -0.203333 -0.007734 14 C -0.843012 0.005812 0.046145 0.140725 -0.065466 0.024867 15 C -0.407565 -0.017128 0.189349 -0.006865 0.029048 0.026235 16 C -0.096104 -0.100681 0.019394 -0.097080 0.144522 0.008174 17 C -0.107940 0.419180 0.015522 0.056049 0.080040 -0.001941 18 C 0.069222 -0.207838 0.039610 0.005895 0.024985 0.002295 19 C -0.009320 0.000487 -0.242400 -0.004274 -0.024386 -0.010997 20 C 0.297222 -0.032370 0.195964 0.007241 0.014908 -0.005085 21 C 0.266160 -0.010477 -0.160855 0.036147 0.007662 -0.004671 22 C -1.014817 -0.008391 -0.026010 -0.127007 0.056678 -0.002965 23 C -3.327762 0.005827 -0.000109 0.033246 0.005374 -0.000006 24 C 2.931763 -0.000779 -0.001107 0.008460 -0.005660 -0.000336 25 C 0.420415 0.000246 -0.000201 0.000934 0.000051 -0.000006 26 C -0.183252 0.000034 0.000017 0.000631 0.000708 -0.000002 27 C -0.073902 -0.000010 -0.000000 -0.000109 0.000072 -0.000000 28 C -0.012792 0.000012 0.000001 0.000029 0.000019 -0.000000 29 C 0.014599 0.000031 0.000023 -0.000151 -0.000181 0.000000 30 C 0.381478 0.000219 0.000271 -0.002353 -0.000840 0.000002 31 C -0.011958 0.000001 0.000000 0.000002 0.000002 -0.000000 32 H 0.000300 -0.000128 -0.000443 0.004045 -0.008043 -0.026381 33 H 0.000071 0.000002 -0.002397 -0.002437 0.003161 -0.009266 34 H -0.007352 -0.035148 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-0.091001 -0.424616 23 C -1.126839 0.309785 0.006102 -0.096768 0.175691 -1.356959 24 C 1.199623 -0.153663 0.162889 -0.313857 -0.035266 0.275190 25 C 6.846986 0.749250 -0.844119 -0.034787 -1.047722 1.022558 26 C 0.749250 7.073633 -0.222905 0.357749 -0.465518 -0.277850 27 C -0.844119 -0.222905 7.588518 -0.087274 -0.885022 -0.469607 28 C -0.034787 0.357749 -0.087274 8.162571 0.659208 0.032839 29 C -1.047722 -0.465518 -0.885022 0.659208 7.644811 -0.102443 30 C 1.022558 -0.277850 -0.469607 0.032839 -0.102443 6.930426 31 C -1.066092 -0.426859 0.565650 -4.143619 0.144393 -0.332958 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000002 33 H -0.000015 -0.000006 -0.000001 0.000001 0.000003 0.000029 34 H -0.015236 -0.013088 -0.001466 0.000020 0.005176 0.011756 35 H -0.002039 -0.000811 -0.000054 0.000031 0.000798 0.001213 36 H 0.019219 0.000740 -0.000667 0.002612 -0.005840 0.025032 37 H -0.052032 -0.032365 -0.032596 0.003040 0.024915 -0.012623 38 H -0.041001 0.479153 0.001051 0.018574 -0.055365 0.015273 39 H 0.041684 -0.035132 0.368299 -0.028319 0.021855 -0.012138 40 H 0.039857 -0.012320 0.036011 -0.039802 0.348231 -0.026603 41 H -0.097034 -0.004379 -0.021245 0.021448 0.088511 0.405787 42 H -0.000110 0.000857 0.000167 -0.000034 -0.000255 -0.001979 43 H 0.000929 0.000036 0.000029 -0.000026 -0.000138 -0.000354 31 32 33 34 35 36 1 S -0.011958 0.000300 0.000071 -0.007352 -0.001349 0.117853 2 F 0.000001 -0.000128 0.000002 -0.035148 -0.001174 -0.000115 3 F 0.000000 -0.000443 -0.002397 -0.001304 -0.001107 0.029764 4 O 0.000002 0.004045 -0.002437 -0.055275 0.000661 0.001400 5 H 0.000002 -0.008043 0.003161 -0.029063 0.000097 0.010414 6 N -0.000000 -0.026381 -0.009266 0.000119 0.000069 -0.000158 7 N 0.000000 -0.060200 0.002103 -0.000823 0.000298 -0.004591 8 N -0.000000 0.026083 -0.083913 -0.010136 -0.000921 -0.007543 9 N -0.003389 -0.000020 -0.000052 0.006353 0.000511 -0.024995 10 N -0.140595 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.418777 -0.025711 0.003007 0.000023 -0.005927 12 C -0.000000 -0.039559 0.423719 0.000947 -0.000280 0.015668 13 C -0.000071 -0.004122 -0.010519 0.090070 -0.003527 -0.077219 14 C -0.000334 0.012851 0.044297 0.429900 0.010564 -0.299587 15 C 0.000820 0.007386 0.008126 0.147905 0.034589 -0.115484 16 C 0.000357 -0.001347 0.008027 0.339524 0.051214 0.083573 17 C 0.000134 -0.003119 0.000699 -0.552725 -0.066396 0.041306 18 C -0.000122 -0.001359 0.005588 -0.130622 0.357343 0.035823 19 C -0.000117 -0.002954 -0.009176 0.122350 -0.010788 0.028037 20 C 0.000119 0.001266 0.000583 -0.010353 -0.125735 -0.022218 21 C 0.000217 0.002442 0.006950 -0.168116 -0.013221 0.330198 22 C -0.008274 -0.000465 0.004337 0.003210 0.000314 0.014012 23 C 0.022008 0.000096 -0.000136 0.018251 0.001712 -0.128647 24 C 0.071768 -0.000012 0.000207 -0.094417 -0.005492 0.081430 25 C -1.066092 0.000003 -0.000015 -0.015236 -0.002039 0.019219 26 C -0.426859 0.000000 -0.000006 -0.013088 -0.000811 0.000740 27 C 0.565650 0.000000 -0.000001 -0.001466 -0.000054 -0.000667 28 C -4.143619 0.000000 0.000001 0.000020 0.000031 0.002612 29 C 0.144393 0.000000 0.000003 0.005176 0.000798 -0.005840 30 C -0.332958 0.000002 0.000029 0.011756 0.001213 0.025032 31 C 12.261535 0.000000 0.000000 0.000015 0.000019 -0.000127 32 H 0.000000 0.647576 0.002396 0.000634 0.000029 -0.000411 33 H 0.000000 0.002396 0.641664 -0.000547 0.000063 0.004847 34 H 0.000015 0.000634 -0.000547 0.926930 0.002685 -0.012582 35 H 0.000019 0.000029 0.000063 0.002685 0.689122 0.000974 36 H -0.000127 -0.000411 0.004847 -0.012582 0.000974 0.897745 37 H 0.004933 -0.000004 0.000001 0.004930 0.000027 -0.002595 38 H 0.003598 0.000000 0.000000 -0.001632 0.000007 0.001159 39 H -0.053698 -0.000000 -0.000000 0.000054 -0.000000 -0.000078 40 H -0.049367 -0.000000 -0.000000 -0.000054 0.000023 0.000106 41 H 0.012433 0.000001 -0.000006 0.001182 -0.000455 -0.003648 42 H 0.000007 0.001332 -0.028434 0.005459 -0.000143 -0.043316 43 H -0.000003 0.000095 0.001613 -0.004991 -0.000094 -0.006216 37 38 39 40 41 42 1 S -0.239561 0.025351 -0.000655 -0.000486 0.009149 -0.011208 2 F 0.000070 0.000012 -0.000000 -0.000001 -0.000005 0.000017 3 F 0.000005 -0.000000 -0.000000 -0.000002 0.000111 -0.039659 4 O 0.000408 0.000138 -0.000002 0.000005 -0.000440 0.017595 5 H 0.000778 0.000063 -0.000002 0.000002 -0.000175 -0.012379 6 N 0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.004828 7 N 0.000033 -0.000005 0.000000 -0.000000 0.000030 0.008655 8 N -0.000014 -0.000000 0.000000 0.000000 -0.000002 0.038054 9 N 0.019472 0.001129 -0.000049 0.000805 -0.022722 0.006678 10 N -0.000020 0.000201 -0.003125 -0.002691 -0.000099 -0.000000 11 C -0.000008 -0.000001 0.000000 0.000000 0.000013 0.018753 12 C 0.000019 -0.000000 -0.000000 -0.000000 -0.000032 -0.010010 13 C 0.000865 -0.000881 0.000023 -0.000071 0.004268 0.498384 14 C 0.020256 -0.009509 0.000337 0.000488 0.002637 -0.112992 15 C 0.006223 -0.002782 0.000074 0.000169 -0.007418 -0.067346 16 C -0.002951 0.003956 -0.000151 0.000139 -0.010366 -0.098270 17 C -0.008989 0.003070 -0.000118 0.000301 -0.008003 -0.020639 18 C -0.001322 0.000515 -0.000023 0.000007 -0.000270 0.000114 19 C 0.000875 -0.000282 0.000009 0.000049 -0.003010 0.002347 20 C 0.000905 -0.000836 0.000027 -0.000586 0.016459 0.156456 21 C -0.000282 -0.000067 0.000184 0.001200 -0.009243 -0.023365 22 C 0.098204 -0.057090 0.004537 0.009282 -0.021053 -0.059841 23 C 0.666495 -0.080492 0.011335 0.004220 -0.033993 0.010208 24 C -0.301468 0.049625 -0.000511 0.003084 0.012012 -0.007533 25 C -0.052032 -0.041001 0.041684 0.039857 -0.097034 -0.000110 26 C -0.032365 0.479153 -0.035132 -0.012320 -0.004379 0.000857 27 C -0.032596 0.001051 0.368299 0.036011 -0.021245 0.000167 28 C 0.003040 0.018574 -0.028319 -0.039802 0.021448 -0.000034 29 C 0.024915 -0.055365 0.021855 0.348231 0.088511 -0.000255 30 C -0.012623 0.015273 -0.012138 -0.026603 0.405787 -0.001979 31 C 0.004933 0.003598 -0.053698 -0.049367 0.012433 0.000007 32 H -0.000004 0.000000 -0.000000 -0.000000 0.000001 0.001332 33 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 -0.028434 34 H 0.004930 -0.001632 0.000054 -0.000054 0.001182 0.005459 35 H 0.000027 0.000007 -0.000000 0.000023 -0.000455 -0.000143 36 H -0.002595 0.001159 -0.000078 0.000106 -0.003648 -0.043316 37 H 0.843738 -0.043581 0.002551 -0.000180 -0.001568 0.000095 38 H -0.043581 0.679067 -0.015678 0.001681 -0.003311 -0.000037 39 H 0.002551 -0.015678 0.615558 -0.000729 0.001690 0.000001 40 H -0.000180 0.001681 -0.000729 0.618563 -0.020264 -0.000003 41 H -0.001568 -0.003311 0.001690 -0.020264 0.671878 0.000261 42 H 0.000095 -0.000037 0.000001 -0.000003 0.000261 0.731768 43 H -0.000049 0.000023 -0.000000 0.000000 0.000056 -0.019250 43 1 S 0.004568 2 F -0.000015 3 F -0.002695 4 O 0.017274 5 H -0.003769 6 N 0.002017 7 N -0.003337 8 N -0.055273 9 N -0.004677 10 N 0.000000 11 C 0.004648 12 C -0.028955 13 C 0.391151 14 C -0.073726 15 C -0.072736 16 C 0.005737 17 C 0.007383 18 C 0.001822 19 C -0.028912 20 C 0.005334 21 C 0.085496 22 C 0.045744 23 C -0.002964 24 C 0.004593 25 C 0.000929 26 C 0.000036 27 C 0.000029 28 C -0.000026 29 C -0.000138 30 C -0.000354 31 C -0.000003 32 H 0.000095 33 H 0.001613 34 H -0.004991 35 H -0.000094 36 H -0.006216 37 H -0.000049 38 H 0.000023 39 H -0.000000 40 H 0.000000 41 H 0.000056 42 H -0.019250 43 H 0.615310 Mulliken charges: 1 1 S -0.371312 2 F -0.295967 3 F -0.246664 4 O -0.587342 5 H 0.491489 6 N -0.457264 7 N -0.387504 8 N 0.375473 9 N -0.218649 10 N -0.274089 11 C 0.292329 12 C 0.274894 13 C 0.176584 14 C 0.062527 15 C 0.843667 16 C -0.150311 17 C -0.211935 18 C 0.314913 19 C -0.327098 20 C -0.110915 21 C -0.384302 22 C 0.694853 23 C 0.516212 24 C -0.401560 25 C 0.667615 26 C -0.235505 27 C -0.340437 28 C 1.043100 29 C -0.478034 30 C -0.020379 31 C -0.850428 32 H 0.023255 33 H 0.014127 34 H 0.024450 35 H 0.081200 36 H 0.020051 37 H 0.033369 38 H 0.028904 39 H 0.082190 40 H 0.088935 41 H 0.020816 42 H 0.064423 43 H 0.114322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.371312 2 F -0.295967 3 F -0.246664 4 O -0.095853 6 N -0.457264 7 N -0.387504 8 N 0.375473 9 N -0.218649 10 N -0.274089 11 C 0.315584 12 C 0.289021 13 C 0.355329 14 C 0.062527 15 C 0.843667 16 C -0.125861 17 C -0.211935 18 C 0.396113 19 C -0.327098 20 C -0.110915 21 C -0.364251 22 C 0.694853 23 C 0.549581 24 C -0.401560 25 C 0.667615 26 C -0.206601 27 C -0.258247 28 C 1.043100 29 C -0.389100 30 C 0.000437 31 C -0.850428 Electronic spatial extent (au): = 100052.0465 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8964 Y= -7.0078 Z= -2.4434 Tot= 8.3822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.6763 YY= -285.6094 ZZ= -301.0833 XY= 25.9833 XZ= 40.0301 YZ= -81.4232 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 90.4467 YY= -37.4864 ZZ= -52.9603 XY= 25.9833 XZ= 40.0301 YZ= -81.4232 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -939.1152 YYY= -5352.9817 ZZZ= -6459.0554 XYY= -216.0292 XXY= -1192.3112 XXZ= -1081.0379 XZZ= -47.0173 YZZ= -3113.5673 YYZ= -2321.7061 XYZ= 338.2648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7321.5190 YYYY= -78459.1498 ZZZZ= -120497.0080 XXXY= -6696.6860 XXXZ= -3690.8690 YYYX= -7462.5283 YYYZ= -40584.2419 ZZZX= -1214.6907 ZZZY= -61390.0944 XXYY= -10821.2194 XXZZ= -12391.2022 YYZZ= -41723.8835 XXYZ= -8257.2190 YYXZ= 1153.6955 ZZXY= 407.9697 N-N= 2.863816685123D+03 E-N=-9.840468910917D+03 KE= 1.748914938742D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 1H13F2N5O1S1\JACOL\04-Apr-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413_wB97X D_methanol_UV\\0,1\S,0,1.726158,5.241606,7.313049\F,0,-1.081862,8.0171 08,3.886722\F,0,3.941611,9.708367,4.064311\O,0,3.11393,5.632927,4.8496 01\H,0,3.282532,5.41842,3.910415\N,0,5.207478,7.486108,0.927595\N,0,4. 350452,6.048682,2.434571\N,0,4.957732,7.084162,3.062251\N,0,2.066853,7 .504852,8.473771\N,0,-0.53934,9.410653,15.374459\C,0,4.52432,6.33874,1 .157663\C,0,5.45765,7.928377,2.149289\C,0,4.960706,7.154564,4.513482\C ,0,3.562363,6.916868,5.053819\C,0,2.449974,8.030567,4.955184\C,0,1.092 084,7.559582,4.616681\C,0,0.152572,8.435522,4.211172\C,0,0.395004,9.85 4148,4.354155\C,0,1.684671,10.26442,4.333283\C,0,2.693011,9.394714,4.4 72151\C,0,3.118902,7.538304,6.3068\C,0,2.337631,6.872057,7.368972\C,0, 1.066076,5.465811,8.879107\C,0,1.345563,6.720398,9.34592\C,0,0.942359, 7.281879,10.64997\C,0,0.409021,6.470542,11.659422\C,0,0.024195,7.01289 4,12.874883\C,0,0.175104,8.386292,13.09956\C,0,0.713455,9.206721,12.10 2191\C,0,1.092673,8.653089,10.889444\C,0,-0.219925,8.952785,14.357691\ H,0,4.145376,5.69934,0.373769\H,0,5.983024,8.833462,2.414307\H,0,0.855 996,6.507939,4.712296\H,0,-0.44365,10.491657,4.62925\H,0,3.764587,8.31 0688,6.711796\H,0,0.507845,4.673881,9.356427\H,0,0.300487,5.402609,11. 506575\H,0,-0.386457,6.377479,13.651091\H,0,0.830986,10.269873,12.2784 \H,0,1.509949,9.282242,10.112524\H,0,5.360148,8.120858,4.807234\H,0,5. 603757,6.364809,4.909746\\Version=ES64L-G16RevA.03\HF=-1754.7094508\RM SD=4.921e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 19 hours 22 minutes 4.2 seconds. Elapsed time: 0 days 4 hours 52 minutes 2.8 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 4 18:41:51 2023.