Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_acetonitrile_UV.com Output=isavuconazole_2113413_wB97XD_acetonitrile_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-106975.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= 106977. 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 28-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_wB97XD_acetonitrile_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ac etonitrile) ---------------------------------------------------------------------- 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=-58/1,2,3,8; 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_wB97XD_acetonitrile_UV -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.72694 5.24123 7.31346 F -1.08151 8.01718 3.88691 F 3.94222 9.70833 4.0656 O 3.11388 5.63279 4.84959 H 3.28223 5.4184 3.91033 N 5.2066 7.48669 0.92744 N 4.3497 6.04902 2.43426 N 4.95741 7.08418 3.06205 N 2.0671 7.50472 8.47385 N -0.54028 9.41099 15.37397 C 4.52324 6.3394 1.15738 C 5.45725 7.92855 2.1492 C 4.96082 7.15416 4.5133 C 3.56257 6.91659 5.05394 C 2.4502 8.03054 4.95552 C 1.09233 7.55963 4.61717 C 0.15296 8.43558 4.21131 C 0.39551 9.85417 4.3538 C 1.68521 10.2646 4.33324 C 2.69336 9.39464 4.4726 C 3.11938 7.53798 6.30697 C 2.3381 6.87179 7.36918 C 1.0667 5.46553 8.87943 C 1.34589 6.72025 9.34606 C 0.94244 7.28184 10.64999 C 0.40927 6.47051 11.65953 C 0.02418 7.01295 12.87487 C 0.17467 8.38644 13.09932 C 0.71286 9.20687 12.10186 C 1.09233 8.65314 10.88924 C -0.22064 8.95303 14.35731 H 4.14391 5.70031 0.37342 H 5.98294 8.83341 2.41433 H 0.85607 6.50805 4.71315 H -0.44328 10.49185 4.62811 H 3.76523 8.31026 6.7119 H 0.50859 4.67356 9.35682 H 0.30106 5.40252 11.50687 H -0.38634 6.37754 13.65115 H 0.83006 10.27009 12.27789 H 1.50948 9.2823 10.11225 H 5.36059 8.12026 4.80724 H 5.60378 6.36414 4.90916 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.726935 5.241225 7.313457 2 9 0 -1.081508 8.017178 3.886906 3 9 0 3.942221 9.708333 4.065601 4 8 0 3.113877 5.632785 4.849594 5 1 0 3.282231 5.418405 3.910333 6 7 0 5.206595 7.486690 0.927442 7 7 0 4.349702 6.049023 2.434256 8 7 0 4.957412 7.084179 3.062051 9 7 0 2.067099 7.504718 8.473852 10 7 0 -0.540278 9.410987 15.373974 11 6 0 4.523242 6.339404 1.157380 12 6 0 5.457248 7.928548 2.149200 13 6 0 4.960820 7.154165 4.513301 14 6 0 3.562571 6.916586 5.053939 15 6 0 2.450201 8.030540 4.955523 16 6 0 1.092330 7.559625 4.617170 17 6 0 0.152962 8.435576 4.211305 18 6 0 0.395507 9.854166 4.353803 19 6 0 1.685209 10.264597 4.333242 20 6 0 2.693357 9.394641 4.472602 21 6 0 3.119377 7.537982 6.306972 22 6 0 2.338096 6.871791 7.369179 23 6 0 1.066700 5.465529 8.879426 24 6 0 1.345890 6.720252 9.346061 25 6 0 0.942437 7.281841 10.649987 26 6 0 0.409267 6.470509 11.659535 27 6 0 0.024184 7.012952 12.874874 28 6 0 0.174669 8.386438 13.099319 29 6 0 0.712856 9.206870 12.101860 30 6 0 1.092330 8.653140 10.889240 31 6 0 -0.220635 8.953030 14.357314 32 1 0 4.143912 5.700314 0.373420 33 1 0 5.982939 8.833414 2.414334 34 1 0 0.856073 6.508054 4.713153 35 1 0 -0.443284 10.491846 4.628112 36 1 0 3.765227 8.310264 6.711898 37 1 0 0.508591 4.673556 9.356819 38 1 0 0.301064 5.402518 11.506867 39 1 0 -0.386335 6.377538 13.651151 40 1 0 0.830060 10.270088 12.277888 41 1 0 1.509477 9.282296 10.112254 42 1 0 5.360586 8.120260 4.807242 43 1 0 5.603784 6.364142 4.909163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.228242 0.000000 3 F 5.950724 5.303752 0.000000 4 O 2.854391 4.920707 4.232126 0.000000 5 H 3.745877 5.079014 4.343176 0.978015 0.000000 6 N 7.611264 6.969941 4.047515 4.816608 4.108360 7 N 5.598040 5.956666 4.027143 2.744882 1.927687 8 N 5.648621 6.165990 2.987291 2.949657 2.510103 9 N 2.566248 5.587165 5.273014 4.211309 5.162844 10 N 9.354096 11.583970 12.168012 11.763938 12.726639 11 C 6.850008 6.455886 4.488320 4.014731 3.157071 12 C 6.914224 6.766299 3.022505 4.249005 3.759402 13 C 4.685960 6.135706 2.785992 2.416379 2.488794 14 C 3.358841 4.913323 2.985766 1.375219 1.905511 15 C 3.723338 3.689863 2.415176 2.490164 2.933930 16 C 3.612155 2.338421 3.611517 2.802389 3.143264 17 C 4.722776 1.343208 3.999953 4.126750 4.357319 18 C 5.640166 2.402934 3.561391 5.045335 5.310915 19 C 5.841035 3.592329 2.339907 4.874566 5.120050 20 C 5.123992 4.060794 1.350449 3.804014 4.058740 21 C 2.868275 4.871733 3.226645 2.398699 3.203593 22 C 1.742231 5.013165 4.640346 2.912950 3.868764 23 C 1.714200 6.004246 7.031566 4.523102 5.440835 24 C 2.542478 6.113645 6.599456 4.952432 5.915350 25 C 3.988983 7.097629 7.631560 6.409298 7.373599 26 C 4.704868 8.064016 8.979594 7.375093 8.331325 27 C 6.080110 9.111234 10.010963 8.709546 9.670597 28 C 6.765951 9.304993 9.876736 9.180387 10.144142 29 C 6.299484 8.492384 8.675351 8.434118 9.383777 30 C 4.982982 7.359531 7.469763 7.048867 7.997770 31 C 8.196734 10.547339 11.127408 10.608475 11.571649 32 H 7.363196 6.709505 5.453173 4.593655 3.651263 33 H 7.417466 7.262308 2.767074 4.940246 4.603708 34 H 3.020735 2.591208 4.492819 2.425364 2.778146 35 H 6.284103 2.660958 4.490319 6.026020 6.335177 36 H 3.733029 5.617590 2.998135 3.325857 4.055231 37 H 2.445800 6.605162 8.070674 5.293648 6.157279 38 H 4.432134 8.173846 9.336515 7.230783 8.160572 39 H 6.776687 9.925329 11.032378 9.501239 10.452839 40 H 7.123161 8.895970 8.800158 9.049859 9.978374 41 H 4.920448 6.860662 6.531597 6.602168 7.519051 42 H 5.270045 6.508319 2.254721 3.352167 3.524773 43 H 4.698035 6.962088 3.828316 2.595779 2.698460 6 7 8 9 10 6 N 0.000000 7 N 2.252030 0.000000 8 N 2.186473 1.354617 0.000000 9 N 8.173436 6.618613 6.149663 0.000000 10 N 15.666262 14.235554 13.682912 7.618659 0.000000 11 C 1.355031 1.320928 2.090685 7.805213 15.400825 12 C 1.323162 2.200120 1.340184 7.188461 14.596664 13 C 3.609621 2.432536 1.452941 4.917568 12.381823 14 C 4.478371 2.869665 2.437475 3.778643 11.382378 15 C 4.911101 3.727104 3.281302 3.577974 10.926698 16 C 5.526897 4.202083 4.193245 3.978340 11.036384 17 C 6.101094 5.144528 5.121504 4.764423 11.226629 18 C 6.363290 5.813728 5.491123 5.028810 11.068707 19 C 5.631732 5.336360 4.736908 4.990734 11.295097 20 C 4.746030 4.253410 3.528999 4.469229 11.370865 21 C 5.770481 4.327658 3.756837 2.409100 9.955488 22 C 7.078302 5.392307 5.045520 1.301668 8.877460 23 C 9.190096 7.256637 7.183281 2.307288 7.767121 24 C 9.293310 7.566141 7.257018 1.377054 6.865378 25 C 10.618516 8.979283 8.586959 2.459696 5.389597 26 C 11.799356 10.040441 9.745714 3.737188 4.831677 27 C 13.031613 11.342212 10.983319 4.876918 3.509229 28 C 13.201682 11.689225 11.194519 5.074807 2.595170 29 C 12.166360 10.800982 10.209810 4.230099 3.509806 30 C 10.840904 9.427548 8.869351 2.846603 4.832451 31 C 14.559067 13.095058 12.565339 6.476609 1.159954 32 H 2.151133 2.100236 3.131390 8.554883 16.147054 33 H 2.151098 3.228110 2.128630 7.336007 14.520269 34 H 5.849477 4.196370 4.458592 4.074651 11.136872 35 H 7.392365 6.893794 6.575124 5.478565 10.800519 36 H 6.017952 4.873709 4.030629 2.576242 9.735529 37 H 10.051834 8.035417 8.076337 3.350232 7.729782 38 H 11.846191 9.955989 9.788998 4.091125 5.632956 39 H 13.942878 12.180177 11.882088 5.839032 3.491938 40 H 12.479342 11.273968 10.588517 4.862944 3.493083 41 H 10.062487 8.801851 8.150174 2.480945 5.648341 42 H 3.934205 3.308016 2.069228 4.966888 12.171360 43 H 4.155957 2.792344 2.085203 5.149375 12.511796 11 12 13 14 15 11 C 0.000000 12 C 2.093192 0.000000 13 C 3.481022 2.536747 0.000000 14 C 4.054528 3.612669 1.517838 0.000000 15 C 4.645786 4.114387 2.695701 1.577322 0.000000 16 C 5.022972 5.027871 3.891067 2.589663 1.476502 17 C 5.728852 5.713563 4.984848 3.826591 2.448514 18 C 6.293558 5.847179 5.306367 4.376055 2.812374 19 C 5.792035 4.945244 4.520712 3.905518 2.442019 20 C 4.865557 3.897014 3.187911 2.689655 1.467348 21 C 5.470441 4.785943 2.599131 1.467190 1.586450 22 C 6.606417 6.172036 3.887731 2.619481 2.679739 23 C 8.505371 8.404720 6.089229 4.792629 4.887778 24 C 8.791764 8.376040 6.050749 4.834722 4.713086 25 C 10.189207 9.647027 7.336390 6.189852 5.938082 26 C 11.279949 10.865287 8.500158 7.333226 7.179337 27 C 12.569600 12.058051 9.711139 8.584666 8.344889 28 C 12.872853 12.166364 9.906838 8.852485 8.463222 29 C 11.938302 11.099496 8.935604 7.939740 7.447970 30 C 10.575142 9.796216 7.606888 6.570270 6.118860 31 C 14.267924 13.502813 11.268894 10.247563 9.817231 32 H 1.080241 3.137399 4.463142 4.870784 5.412419 33 H 3.151307 1.079551 2.875807 4.062010 4.425210 34 H 5.110782 5.455499 4.160090 2.758290 2.217645 35 H 7.345416 6.894329 6.352766 5.386157 3.812805 36 H 5.942352 4.881276 2.756780 2.175370 2.211875 37 H 9.280263 9.329199 7.031033 5.733477 5.866055 38 H 11.216792 10.978752 8.584379 7.387158 7.378712 39 H 13.423849 12.994151 10.615815 9.476101 9.294746 40 H 12.359432 11.379104 9.330647 8.420097 7.826715 41 H 9.896118 8.990426 6.912958 5.949650 5.389223 42 H 4.146575 2.666699 1.086073 2.177739 2.915541 43 H 3.904364 3.175883 1.092816 2.119600 3.567088 16 17 18 19 20 16 C 0.000000 17 C 1.347007 0.000000 18 C 2.412435 1.446213 0.000000 19 C 2.783702 2.389135 1.353591 0.000000 20 C 2.439564 2.727946 2.346357 1.338883 0.000000 21 C 2.639094 3.741272 4.074193 3.658808 2.644539 22 C 3.098161 4.146372 4.664837 4.599381 3.857608 23 C 4.748971 5.607803 6.339708 6.639382 6.124054 24 C 4.809496 5.543567 5.970535 6.148648 5.720020 25 C 6.041069 6.588703 6.823337 7.024942 6.759418 26 C 7.158747 7.707354 8.051276 8.348515 8.088240 27 C 8.344427 8.780539 8.989940 9.289331 9.132092 28 C 8.571614 8.888176 8.870572 9.091387 9.043258 29 C 7.673200 7.947908 7.781522 7.900360 7.884366 30 C 6.366682 6.747189 6.681314 6.777124 6.654799 31 C 9.926523 10.166063 10.062898 10.287588 10.314742 32 H 5.547847 6.175654 6.866475 6.523656 5.705739 33 H 5.512992 6.113592 6.001906 4.919449 3.920815 34 H 1.082050 2.112240 3.396722 3.865671 3.430140 35 H 3.310008 2.181166 1.088784 2.160804 3.326644 36 H 3.477891 4.395125 4.393092 3.715360 2.709100 37 H 5.579822 6.384010 7.202894 7.607923 7.135644 38 H 7.262722 7.902316 8.425700 8.775908 8.434512 39 H 9.230200 9.676624 9.956852 10.306500 10.140669 40 H 8.130313 8.300220 7.946883 7.990539 8.072222 41 H 5.773868 6.113777 5.893023 5.864536 5.763668 42 H 4.309112 5.251087 5.278641 4.281501 2.974919 43 H 4.676287 5.872760 6.294032 5.558819 4.224346 21 22 23 24 25 21 C 0.000000 22 C 1.477327 0.000000 23 C 3.889224 2.423812 0.000000 24 C 3.612478 2.217093 1.367489 0.000000 25 C 4.864818 3.588831 2.539551 1.475933 0.000000 26 C 6.093778 4.721076 3.028400 2.508345 1.400613 27 C 7.279644 5.973842 4.409644 3.779564 2.421903 28 C 7.451655 6.309443 5.209119 4.270232 2.794428 29 C 6.492862 5.521980 4.950446 3.765426 2.422061 30 C 5.133194 4.137145 3.768405 2.486313 1.400061 31 C 8.829838 7.727399 6.620208 5.705432 4.229643 32 H 6.295533 7.319424 9.048563 9.453967 10.879269 33 H 5.003075 6.456263 8.792580 8.603285 9.779572 34 H 2.953567 3.063196 4.299890 4.663559 5.987671 35 H 4.923052 5.324878 6.754079 6.299612 6.963285 36 H 1.085130 2.130241 4.480261 3.914096 4.953215 37 H 4.931806 3.482820 1.080098 2.211368 2.943409 38 H 6.288243 4.840323 2.737447 2.738095 2.162743 39 H 8.220317 6.865128 5.070743 4.653156 3.404465 40 H 6.953935 6.157761 5.889765 4.632820 3.404748 41 H 4.484928 3.744543 4.035298 2.679157 2.147676 42 H 2.758850 4.154232 6.485965 6.219219 7.372968 43 H 3.082864 4.119964 6.095541 6.159752 7.451670 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408069 1.399816 0.000000 29 C 2.788456 2.425922 1.399171 0.000000 30 C 2.413257 2.788171 2.407837 1.386025 0.000000 31 C 3.719906 2.453868 1.435215 2.454162 3.720396 32 H 11.912899 13.228058 13.598480 12.713158 11.340803 33 H 11.050922 12.175539 12.169827 11.034555 9.786449 34 H 6.960838 8.219529 8.620929 7.867472 6.542267 35 H 8.144870 8.962718 8.750769 7.671032 6.703781 36 H 6.255100 7.325346 7.327828 6.258799 4.971130 37 H 2.922568 4.252545 5.282358 5.303575 4.304202 38 H 1.084260 2.131104 3.384621 3.872555 3.402074 39 H 2.146663 1.083920 2.157527 3.407880 3.872075 40 H 3.872496 3.408044 2.156948 1.084046 2.147475 41 H 3.392740 3.871445 3.392172 2.144487 1.083308 42 H 8.613429 9.736016 9.783820 8.717429 7.449340 43 H 8.518324 9.747074 10.032130 9.150802 7.832883 31 32 33 34 35 31 C 0.000000 32 H 15.005956 0.000000 33 H 13.458581 4.166973 0.000000 34 H 10.007350 5.504145 6.080841 0.000000 35 H 9.852659 7.880581 6.996253 4.191200 0.000000 36 H 8.645960 6.865242 4.864256 3.963095 5.178130 37 H 6.621980 9.745319 9.770926 5.004974 7.557727 38 H 4.582942 11.781757 11.257393 6.905418 8.589097 39 H 2.675683 14.045637 13.147815 9.024878 9.916955 40 H 2.676306 13.175007 11.220779 8.448597 7.758199 41 H 4.595894 10.705874 8.914669 6.105215 5.945763 42 H 11.092674 5.195692 2.573309 4.785258 6.272273 43 H 11.397094 4.810910 3.530614 4.753934 7.326934 36 37 38 39 40 36 H 0.000000 37 H 5.552200 0.000000 38 H 6.591444 2.279728 0.000000 39 H 8.314092 4.705925 2.453800 0.000000 40 H 6.590627 6.321167 4.956566 4.303186 0.000000 41 H 4.194720 4.776289 4.296264 4.955352 2.475341 42 H 2.491784 7.491347 8.824390 10.690131 8.997665 43 H 3.227621 6.971421 8.518994 10.597361 9.609525 41 42 43 41 H 0.000000 42 H 6.657666 0.000000 43 H 7.235408 1.775805 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): 0.3258603 0.0643690 0.0619615 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 2863.8720433053 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 = 2863.8378953407 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.26D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 9.11D-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= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2232 211. Error on total polarization charges = 0.02159 SCF Done: E(RwB97XD) = -1754.70953295 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 0.12701813D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 35.6880, EpsInf= 1.8069) Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2232 211. 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 0.0426 -0.9606 0.5496 1.2266 0.0747 2 0.3954 0.6032 -0.2688 0.5924 0.0502 3 0.3152 -0.8847 1.0451 1.9742 0.2012 4 -0.4067 1.0101 2.2954 6.4547 0.7141 5 1.0884 -0.6439 -0.6708 2.0491 0.2394 6 0.1207 -0.4080 0.1889 0.2167 0.0262 7 0.0868 -0.2765 0.4492 0.2858 0.0361 8 -0.2853 0.0623 1.0362 1.1589 0.1497 9 0.0167 0.0500 -0.3899 0.1548 0.0203 10 -0.1401 0.1447 0.7912 0.6666 0.0894 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0040 0.0875 -0.0506 0.0102 0.0746 2 -0.0503 -0.0774 0.0341 0.0097 0.0507 3 -0.0482 0.1357 -0.1594 0.0462 0.2013 4 0.0669 -0.1677 -0.3806 0.1774 0.7127 5 -0.1907 0.1128 0.1167 0.0627 0.2385 6 -0.0220 0.0734 -0.0340 0.0070 0.0259 7 -0.0162 0.0529 -0.0851 0.0103 0.0362 8 0.0556 -0.0108 -0.2013 0.0437 0.1506 9 -0.0040 -0.0098 0.0766 0.0060 0.0203 10 0.0281 -0.0295 -0.1591 0.0270 0.0893 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6004 0.3316 0.1734 2 0.8638 -0.4076 1.3513 3 -3.7653 0.7390 1.7754 4 -1.7124 2.4225 -1.0692 5 -0.2025 -2.6196 3.3625 6 -1.5994 -0.0237 0.7104 7 -0.9405 0.4268 1.8317 8 -2.3780 1.7349 -0.9953 9 0.5660 -0.6106 0.4871 10 -1.7472 1.4255 -0.2913 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1604 3.1058 -1.3784 0.2652 -0.1531 -0.0348 2 -0.3272 -2.5531 0.8997 -1.1758 -0.3054 -0.0653 3 -0.2654 3.7991 -4.4014 -0.4438 -0.6246 -0.9289 4 0.1132 -4.3091 -15.5099 0.7172 1.2206 -9.0884 5 -1.4273 3.5346 4.4124 -2.5711 -1.7403 2.7956 6 -0.3021 2.2561 -1.5328 -0.2023 0.0800 0.7082 7 -0.2473 1.7049 -3.2813 -0.0511 -0.1004 -0.9236 8 0.6374 -0.8881 -6.1859 0.7743 0.2681 -3.7878 9 -0.1149 -0.1265 2.4511 -0.1327 -0.0733 1.2233 10 0.2784 -0.6905 -5.0514 0.0658 0.0853 -2.3039 <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 78.1817 43.4273 84.7820 68.7970 80.77 2 38.5769 127.4535 23.3499 63.1268 77.92 3 -63.0387 -295.0804 352.1520 -1.9890 90.08 4 -143.9765 -91.0785 -249.9921 -161.6824 94.92 5 -13.6717 399.3736 161.6689 182.4569 82.71 6 -48.5747 -22.3017 107.1301 12.0846 86.37 7 -230.8617 -242.9255 32.7505 -147.0122 123.60 8 52.3984 24.6210 103.7147 60.2447 85.63 9 58.3448 72.4229 16.8603 49.2093 56.64 10 -6.4231 -100.1325 -50.8073 -52.4543 96.89 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 48.1703 225.2775 -67.4055 68.6807 2 -241.5129 173.8677 256.8384 63.0644 3 839.3939 462.3088 -1312.0608 -3.4527 4 -492.4472 -1730.4431 1735.5656 -162.4416 5 155.8155 -1192.8034 1595.1441 186.0521 6 136.5717 -6.8260 -94.8991 11.6156 7 57.7395 83.4669 -581.8750 -146.8896 8 -479.7118 -76.4387 729.3055 57.7183 9 -6.6685 21.5706 134.3123 49.7382 10 -173.1226 -145.9085 162.9723 -52.0196 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0002 -0.0840 -0.0278 0.1120 0.0747 2 -0.0199 -0.0467 -0.0092 0.0757 0.0505 3 -0.0152 -0.1201 -0.1666 0.3019 0.2012 4 -0.0272 -0.1693 -0.8735 1.0701 0.7134 5 -0.2076 -0.0726 -0.0783 0.3585 0.2390 6 -0.0027 -0.0300 -0.0064 0.0390 0.0260 7 -0.0014 -0.0146 -0.0382 0.0542 0.0362 8 -0.0159 -0.0007 -0.2086 0.2251 0.1501 9 -0.0001 -0.0005 -0.0299 0.0304 0.0203 10 -0.0039 -0.0043 -0.1258 0.1340 0.0894 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.4871 eV 498.51 nm f=0.0747 =0.000 106 ->109 0.16137 107 ->109 -0.34663 108 ->109 0.58152 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.61813346 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 3.4622 eV 358.11 nm f=0.0502 =0.000 106 ->109 0.66394 107 ->109 0.16800 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.1589 eV 298.12 nm f=0.2012 =0.000 103 ->109 -0.12893 104 ->109 0.29940 106 ->109 -0.12537 107 ->109 0.46572 108 ->109 0.33336 108 ->111 0.11532 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.5159 eV 274.55 nm f=0.7141 =0.000 107 ->110 0.48389 108 ->110 0.47085 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7695 eV 259.95 nm f=0.2394 =0.000 100 ->109 0.18960 102 ->109 -0.30532 103 ->109 -0.19544 104 ->109 0.36381 105 ->109 0.10066 105 ->110 -0.10759 107 ->109 -0.19965 107 ->111 -0.13266 108 ->109 -0.10324 108 ->111 -0.20847 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9262 eV 251.68 nm f=0.0262 =0.000 102 ->109 -0.12268 104 ->110 -0.10818 105 ->110 0.49069 107 ->109 -0.11119 107 ->111 0.20217 107 ->112 0.12161 107 ->113 -0.19548 108 ->111 0.17105 108 ->113 -0.14663 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1505 eV 240.72 nm f=0.0361 =0.000 102 ->109 -0.13440 105 ->110 -0.12460 107 ->117 -0.10761 107 ->120 0.14281 108 ->111 0.35074 108 ->112 -0.20696 108 ->115 -0.10564 108 ->117 0.18780 108 ->119 -0.12264 108 ->120 -0.21300 108 ->121 0.13796 108 ->122 0.13740 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2706 eV 235.24 nm f=0.1497 =0.000 101 ->109 0.12162 105 ->110 -0.15508 107 ->109 -0.14896 107 ->111 0.19267 107 ->112 -0.11151 107 ->117 0.11553 107 ->120 -0.12495 108 ->111 0.32629 108 ->113 0.15470 108 ->115 0.12142 108 ->117 -0.15331 108 ->119 0.10152 108 ->120 0.21146 108 ->121 -0.10581 108 ->122 -0.11888 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3434 eV 232.03 nm f=0.0203 =0.000 100 ->109 -0.14762 101 ->109 0.40189 101 ->110 -0.14240 101 ->111 0.28551 101 ->113 0.12334 102 ->109 -0.21648 102 ->111 -0.18255 103 ->109 -0.12518 104 ->109 -0.11612 108 ->111 -0.13023 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4745 eV 226.48 nm f=0.0894 =0.000 97 ->109 -0.17667 101 ->109 0.21413 101 ->111 0.10816 102 ->109 0.29174 103 ->109 0.26039 104 ->109 0.28892 104 ->110 -0.10808 105 ->109 0.13829 107 ->110 0.11447 107 ->111 -0.18295 108 ->110 -0.10901 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.07095 -24.84392 -24.83622 -19.28642 -14.54439 Alpha occ. eigenvalues -- -14.48301 -14.45362 -14.44838 -14.44503 -10.40895 Alpha occ. eigenvalues -- -10.40639 -10.39180 -10.38029 -10.37070 -10.36033 Alpha occ. eigenvalues -- -10.35798 -10.35334 -10.35270 -10.34478 -10.34362 Alpha occ. eigenvalues -- -10.34296 -10.33436 -10.33140 -10.32906 -10.32210 Alpha occ. eigenvalues -- -10.31934 -10.31871 -10.31111 -10.30747 -10.28217 Alpha occ. eigenvalues -- -8.11029 -6.05845 -6.05470 -6.05185 -1.35677 Alpha occ. eigenvalues -- -1.35044 -1.21380 -1.18448 -1.09425 -1.03268 Alpha occ. eigenvalues -- -1.02848 -1.01969 -0.99193 -0.97127 -0.95950 Alpha occ. eigenvalues -- -0.91943 -0.91637 -0.87546 -0.87378 -0.86694 Alpha occ. eigenvalues -- -0.85979 -0.82919 -0.76913 -0.75281 -0.74686 Alpha occ. eigenvalues -- -0.73513 -0.73019 -0.72711 -0.71492 -0.68508 Alpha occ. eigenvalues -- -0.67350 -0.66320 -0.66274 -0.65772 -0.63858 Alpha occ. eigenvalues -- -0.63821 -0.62141 -0.61706 -0.59585 -0.59070 Alpha occ. eigenvalues -- -0.58780 -0.57723 -0.57620 -0.56415 -0.56126 Alpha occ. eigenvalues -- -0.55151 -0.54610 -0.53949 -0.53461 -0.53351 Alpha occ. eigenvalues -- -0.53021 -0.51811 -0.51602 -0.50655 -0.50469 Alpha occ. eigenvalues -- -0.49856 -0.49040 -0.48125 -0.47784 -0.47406 Alpha occ. eigenvalues -- -0.46663 -0.46119 -0.45217 -0.45158 -0.43283 Alpha occ. eigenvalues -- -0.42745 -0.42198 -0.39573 -0.39237 -0.38708 Alpha occ. eigenvalues -- -0.38404 -0.37709 -0.37045 -0.36310 -0.35730 Alpha occ. eigenvalues -- -0.34128 -0.31739 -0.30193 Alpha virt. eigenvalues -- -0.05175 -0.01423 0.01928 0.03618 0.03821 Alpha virt. eigenvalues -- 0.04385 0.04809 0.04895 0.05244 0.05439 Alpha virt. eigenvalues -- 0.05926 0.06432 0.06738 0.06875 0.07142 Alpha virt. eigenvalues -- 0.07863 0.08165 0.08186 0.08635 0.08777 Alpha virt. eigenvalues -- 0.08826 0.09226 0.09525 0.09694 0.10337 Alpha virt. eigenvalues -- 0.10346 0.10708 0.10947 0.11337 0.11428 Alpha virt. eigenvalues -- 0.11682 0.11928 0.12339 0.12494 0.13166 Alpha virt. eigenvalues -- 0.13378 0.13725 0.13813 0.14292 0.14329 Alpha virt. eigenvalues -- 0.14626 0.15085 0.15358 0.15650 0.15771 Alpha virt. eigenvalues -- 0.15895 0.16047 0.16162 0.16328 0.16563 Alpha virt. eigenvalues -- 0.16738 0.17029 0.17331 0.17451 0.17869 Alpha virt. eigenvalues -- 0.18068 0.18483 0.18583 0.18787 0.18946 Alpha virt. eigenvalues -- 0.19211 0.19320 0.19786 0.19918 0.20047 Alpha virt. eigenvalues -- 0.20191 0.20361 0.20447 0.20828 0.21208 Alpha virt. eigenvalues -- 0.21304 0.21516 0.21861 0.21986 0.22311 Alpha virt. eigenvalues -- 0.22576 0.22718 0.23125 0.23261 0.23572 Alpha virt. eigenvalues -- 0.23658 0.23920 0.24113 0.24626 0.24956 Alpha virt. eigenvalues -- 0.25177 0.25359 0.25568 0.26133 0.26343 Alpha virt. eigenvalues -- 0.26536 0.26737 0.26953 0.27389 0.27461 Alpha virt. eigenvalues -- 0.27759 0.28018 0.28185 0.28464 0.28621 Alpha virt. eigenvalues -- 0.28990 0.29134 0.29203 0.29443 0.29708 Alpha virt. eigenvalues -- 0.29812 0.30321 0.30391 0.30553 0.30874 Alpha virt. eigenvalues -- 0.31142 0.31238 0.31733 0.32139 0.32236 Alpha virt. eigenvalues -- 0.32274 0.32537 0.32880 0.32900 0.33298 Alpha virt. eigenvalues -- 0.33424 0.33769 0.33852 0.34083 0.34158 Alpha virt. eigenvalues -- 0.34475 0.34737 0.35205 0.35338 0.35713 Alpha virt. eigenvalues -- 0.35773 0.35965 0.36365 0.36509 0.36738 Alpha virt. eigenvalues -- 0.37013 0.37377 0.37557 0.37706 0.38351 Alpha virt. eigenvalues -- 0.38646 0.39143 0.39279 0.39524 0.39742 Alpha virt. eigenvalues -- 0.39938 0.40084 0.40502 0.40853 0.40937 Alpha virt. eigenvalues -- 0.41563 0.41899 0.42038 0.42560 0.42785 Alpha virt. eigenvalues -- 0.42878 0.43556 0.43804 0.44274 0.44429 Alpha virt. eigenvalues -- 0.44652 0.45334 0.45860 0.45948 0.46300 Alpha virt. eigenvalues -- 0.46544 0.47161 0.47724 0.48003 0.48232 Alpha virt. eigenvalues -- 0.48706 0.48917 0.49058 0.49482 0.49754 Alpha virt. eigenvalues -- 0.50532 0.50851 0.51107 0.51552 0.52154 Alpha virt. eigenvalues -- 0.52217 0.52895 0.52976 0.53488 0.53656 Alpha virt. eigenvalues -- 0.54033 0.54320 0.54577 0.54856 0.55282 Alpha virt. eigenvalues -- 0.56001 0.56327 0.56892 0.57117 0.57573 Alpha virt. eigenvalues -- 0.57839 0.58213 0.58869 0.59196 0.59596 Alpha virt. eigenvalues -- 0.60203 0.60409 0.61310 0.61565 0.61835 Alpha virt. eigenvalues -- 0.62021 0.62510 0.62849 0.63012 0.63282 Alpha virt. eigenvalues -- 0.63959 0.64091 0.64819 0.64991 0.65247 Alpha virt. eigenvalues -- 0.65527 0.65972 0.66149 0.66523 0.66680 Alpha virt. eigenvalues -- 0.66888 0.67498 0.67602 0.67990 0.68404 Alpha virt. eigenvalues -- 0.68706 0.69090 0.69551 0.69832 0.70375 Alpha virt. eigenvalues -- 0.70927 0.71301 0.71764 0.72329 0.72570 Alpha virt. eigenvalues -- 0.72602 0.73335 0.73707 0.74058 0.74388 Alpha virt. eigenvalues -- 0.74766 0.75319 0.75547 0.75766 0.76097 Alpha virt. eigenvalues -- 0.76431 0.76678 0.76990 0.77070 0.77797 Alpha virt. eigenvalues -- 0.78038 0.78516 0.78644 0.78866 0.79356 Alpha virt. eigenvalues -- 0.79693 0.80320 0.80687 0.80866 0.81192 Alpha virt. eigenvalues -- 0.81346 0.81850 0.82174 0.82460 0.82912 Alpha virt. eigenvalues -- 0.83072 0.83219 0.83562 0.83697 0.84253 Alpha virt. eigenvalues -- 0.84701 0.85022 0.85306 0.85470 0.86019 Alpha virt. eigenvalues -- 0.86061 0.86682 0.86894 0.87087 0.87270 Alpha virt. eigenvalues -- 0.87552 0.87876 0.88656 0.88843 0.89181 Alpha virt. eigenvalues -- 0.89742 0.90255 0.90484 0.90755 0.91348 Alpha virt. eigenvalues -- 0.91615 0.92129 0.92541 0.92748 0.93142 Alpha virt. eigenvalues -- 0.93842 0.94188 0.94584 0.94909 0.95058 Alpha virt. eigenvalues -- 0.95404 0.95676 0.96086 0.96197 0.96701 Alpha virt. eigenvalues -- 0.97151 0.97462 0.97494 0.97895 0.98246 Alpha virt. eigenvalues -- 0.98739 0.99104 0.99442 0.99742 1.00352 Alpha virt. eigenvalues -- 1.00715 1.01318 1.01967 1.02203 1.02489 Alpha virt. eigenvalues -- 1.02864 1.03408 1.04030 1.04094 1.04488 Alpha virt. eigenvalues -- 1.04712 1.05521 1.05933 1.06484 1.06994 Alpha virt. eigenvalues -- 1.07219 1.07766 1.07886 1.09088 1.09206 Alpha virt. eigenvalues -- 1.09231 1.09797 1.09958 1.10547 1.11175 Alpha virt. eigenvalues -- 1.11888 1.12565 1.12869 1.13635 1.14207 Alpha virt. eigenvalues -- 1.14292 1.15152 1.15448 1.16115 1.17245 Alpha virt. eigenvalues -- 1.17791 1.18228 1.18706 1.19023 1.19455 Alpha virt. eigenvalues -- 1.19638 1.19945 1.20638 1.20987 1.21993 Alpha virt. eigenvalues -- 1.22088 1.22736 1.23475 1.23770 1.25141 Alpha virt. eigenvalues -- 1.25494 1.26225 1.26649 1.26713 1.27527 Alpha virt. eigenvalues -- 1.27923 1.28504 1.29252 1.29659 1.30526 Alpha virt. eigenvalues -- 1.30774 1.31195 1.31648 1.32281 1.32790 Alpha virt. eigenvalues -- 1.33155 1.33908 1.34822 1.35136 1.35875 Alpha virt. eigenvalues -- 1.36226 1.36388 1.36767 1.37213 1.37983 Alpha virt. eigenvalues -- 1.38709 1.38816 1.39589 1.39907 1.40162 Alpha virt. eigenvalues -- 1.41466 1.42145 1.42960 1.43664 1.44093 Alpha virt. eigenvalues -- 1.45086 1.45717 1.45861 1.46989 1.47257 Alpha virt. eigenvalues -- 1.47780 1.48776 1.49037 1.49813 1.50738 Alpha virt. eigenvalues -- 1.50894 1.51744 1.51832 1.51981 1.52415 Alpha virt. eigenvalues -- 1.53291 1.53735 1.54394 1.55861 1.56114 Alpha virt. eigenvalues -- 1.56537 1.57367 1.57700 1.58436 1.59479 Alpha virt. eigenvalues -- 1.60180 1.60334 1.60778 1.61503 1.61697 Alpha virt. eigenvalues -- 1.62345 1.62747 1.63191 1.64483 1.64714 Alpha virt. eigenvalues -- 1.65452 1.66103 1.66903 1.67260 1.68339 Alpha virt. eigenvalues -- 1.68730 1.68871 1.70298 1.70837 1.71916 Alpha virt. eigenvalues -- 1.72405 1.74523 1.75195 1.76315 1.77348 Alpha virt. eigenvalues -- 1.78052 1.78902 1.80335 1.80516 1.81500 Alpha virt. eigenvalues -- 1.82273 1.82484 1.83138 1.84400 1.84504 Alpha virt. eigenvalues -- 1.85722 1.86219 1.87358 1.88364 1.88733 Alpha virt. eigenvalues -- 1.89336 1.90446 1.91111 1.93428 1.93940 Alpha virt. eigenvalues -- 1.94836 1.96366 1.96996 1.97517 1.98255 Alpha virt. eigenvalues -- 2.00155 2.00474 2.01272 2.01879 2.04930 Alpha virt. eigenvalues -- 2.05352 2.05857 2.07244 2.08594 2.09607 Alpha virt. eigenvalues -- 2.10321 2.10939 2.12016 2.12900 2.13069 Alpha virt. eigenvalues -- 2.13761 2.14157 2.15709 2.17304 2.17811 Alpha virt. eigenvalues -- 2.18485 2.19370 2.20615 2.21286 2.22949 Alpha virt. eigenvalues -- 2.23543 2.24470 2.25164 2.26562 2.28176 Alpha virt. eigenvalues -- 2.30379 2.30801 2.32304 2.33262 2.35278 Alpha virt. eigenvalues -- 2.35715 2.36772 2.37597 2.38438 2.39373 Alpha virt. eigenvalues -- 2.41278 2.42254 2.43271 2.45352 2.46259 Alpha virt. eigenvalues -- 2.47820 2.49151 2.50040 2.50759 2.51618 Alpha virt. eigenvalues -- 2.52943 2.54116 2.55670 2.56356 2.59067 Alpha virt. eigenvalues -- 2.59597 2.61044 2.61865 2.63114 2.63999 Alpha virt. eigenvalues -- 2.64502 2.64879 2.66000 2.68636 2.71987 Alpha virt. eigenvalues -- 2.73389 2.73901 2.74425 2.75290 2.78395 Alpha virt. eigenvalues -- 2.80144 2.80725 2.84627 2.85969 2.88236 Alpha virt. eigenvalues -- 2.88555 2.89744 2.91604 2.92275 2.92766 Alpha virt. eigenvalues -- 2.93284 2.95020 2.96023 2.97417 2.97962 Alpha virt. eigenvalues -- 2.98751 2.99375 2.99818 3.00989 3.01543 Alpha virt. eigenvalues -- 3.02562 3.03596 3.04077 3.04495 3.05117 Alpha virt. eigenvalues -- 3.06200 3.07079 3.07593 3.08848 3.09456 Alpha virt. eigenvalues -- 3.11738 3.12461 3.14034 3.14912 3.16065 Alpha virt. eigenvalues -- 3.17863 3.18754 3.19303 3.20790 3.21560 Alpha virt. eigenvalues -- 3.22451 3.23419 3.23663 3.23922 3.24357 Alpha virt. eigenvalues -- 3.26459 3.27751 3.28208 3.29945 3.31431 Alpha virt. eigenvalues -- 3.32087 3.32654 3.33828 3.34600 3.35517 Alpha virt. eigenvalues -- 3.36053 3.36466 3.37873 3.38192 3.39793 Alpha virt. eigenvalues -- 3.40445 3.41011 3.41364 3.42618 3.43220 Alpha virt. eigenvalues -- 3.43650 3.44529 3.45189 3.45662 3.46240 Alpha virt. eigenvalues -- 3.47057 3.48040 3.48438 3.49290 3.50052 Alpha virt. eigenvalues -- 3.50243 3.50397 3.50862 3.51270 3.51592 Alpha virt. eigenvalues -- 3.53369 3.53904 3.54409 3.54520 3.54851 Alpha virt. eigenvalues -- 3.55915 3.56547 3.57096 3.57353 3.58072 Alpha virt. eigenvalues -- 3.58659 3.59453 3.59660 3.60836 3.61224 Alpha virt. eigenvalues -- 3.62097 3.63808 3.64231 3.65128 3.66298 Alpha virt. eigenvalues -- 3.66379 3.67565 3.68173 3.68878 3.69229 Alpha virt. eigenvalues -- 3.69311 3.69403 3.69881 3.70258 3.71858 Alpha virt. eigenvalues -- 3.72473 3.72858 3.74205 3.74301 3.74890 Alpha virt. eigenvalues -- 3.75285 3.75624 3.76588 3.77033 3.77719 Alpha virt. eigenvalues -- 3.77886 3.78707 3.79238 3.79566 3.79855 Alpha virt. eigenvalues -- 3.81641 3.83343 3.83664 3.83991 3.84860 Alpha virt. eigenvalues -- 3.85271 3.86078 3.86843 3.87069 3.88153 Alpha virt. eigenvalues -- 3.89084 3.90770 3.91053 3.92260 3.92774 Alpha virt. eigenvalues -- 3.93359 3.94200 3.95290 3.96801 3.97322 Alpha virt. eigenvalues -- 3.97708 3.98622 4.00274 4.00728 4.01776 Alpha virt. eigenvalues -- 4.02196 4.02898 4.04325 4.05584 4.06035 Alpha virt. eigenvalues -- 4.07179 4.07494 4.08545 4.08909 4.10119 Alpha virt. eigenvalues -- 4.10860 4.11666 4.13652 4.14242 4.14717 Alpha virt. eigenvalues -- 4.16419 4.16893 4.17111 4.18497 4.20609 Alpha virt. eigenvalues -- 4.22459 4.23194 4.23699 4.24439 4.26701 Alpha virt. eigenvalues -- 4.28658 4.29560 4.31869 4.34182 4.37033 Alpha virt. eigenvalues -- 4.39167 4.41511 4.47524 4.50339 4.53345 Alpha virt. eigenvalues -- 4.55582 4.59627 4.63444 4.66484 4.70044 Alpha virt. eigenvalues -- 4.72171 4.77772 4.78554 4.84860 4.86548 Alpha virt. eigenvalues -- 4.88611 4.90149 4.93129 4.93283 4.95750 Alpha virt. eigenvalues -- 5.03378 5.08391 5.09389 5.11616 5.11963 Alpha virt. eigenvalues -- 5.13469 5.14457 5.15921 5.17303 5.18186 Alpha virt. eigenvalues -- 5.19041 5.21141 5.21452 5.24426 5.26971 Alpha virt. eigenvalues -- 5.28097 5.29084 5.33357 5.34918 5.39447 Alpha virt. eigenvalues -- 5.39903 5.41863 5.43922 5.49396 5.55742 Alpha virt. eigenvalues -- 5.60677 5.65000 5.66688 5.72943 5.78523 Alpha virt. eigenvalues -- 5.84459 5.89141 6.04844 6.06477 6.47356 Alpha virt. eigenvalues -- 6.54153 6.59129 6.69104 6.87175 6.92248 Alpha virt. eigenvalues -- 7.05552 7.15911 7.21425 7.36746 7.55938 Alpha virt. eigenvalues -- 8.30640 8.35212 8.36450 8.37366 8.39578 Alpha virt. eigenvalues -- 8.42406 8.43740 8.44524 8.44872 8.49193 Alpha virt. eigenvalues -- 8.50964 8.52658 8.53781 8.56092 8.58697 Alpha virt. eigenvalues -- 8.59881 8.60121 8.60718 8.63045 8.64901 Alpha virt. eigenvalues -- 8.65524 8.66134 8.68634 8.72140 8.74466 Alpha virt. eigenvalues -- 8.76426 8.78953 8.81098 8.81650 8.83699 Alpha virt. eigenvalues -- 8.85132 8.85627 8.88321 8.89794 8.91758 Alpha virt. eigenvalues -- 8.93934 8.94047 8.98861 9.03398 9.07796 Alpha virt. eigenvalues -- 9.18571 9.23600 9.25268 9.32582 9.37346 Alpha virt. eigenvalues -- 9.38656 9.59092 9.65125 9.83719 9.85411 Alpha virt. eigenvalues -- 17.48513 17.88650 17.97528 23.80163 23.83994 Alpha virt. eigenvalues -- 23.97808 24.00197 24.07864 24.08367 24.12405 Alpha virt. eigenvalues -- 24.14641 24.15017 24.16746 24.20117 24.21064 Alpha virt. eigenvalues -- 24.22685 24.27321 24.30070 24.30166 24.31542 Alpha virt. eigenvalues -- 24.33299 24.37913 24.40612 24.44734 35.73240 Alpha virt. eigenvalues -- 35.75829 35.85663 35.87594 36.01007 50.25510 Alpha virt. eigenvalues -- 67.00530 67.02717 189.60988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.607428 -0.006164 -0.000188 -0.003346 -0.006530 0.000396 2 F -0.006164 9.278292 0.000116 0.000157 0.000931 0.000018 3 F -0.000188 0.000116 9.225597 -0.003247 0.000502 -0.002966 4 O -0.003346 0.000157 -0.003247 8.413562 0.068235 -0.000496 5 H -0.006530 0.000931 0.000502 0.068235 0.444416 0.001454 6 N 0.000396 0.000018 -0.002966 -0.000496 0.001454 6.953450 7 N 0.001372 0.000199 -0.012649 0.003183 -0.007059 -0.006999 8 N 0.010216 0.000270 -0.005705 0.018942 -0.024173 0.006662 9 N -0.264511 0.000782 0.000616 0.005073 -0.000586 -0.000005 10 N 0.000036 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 11 C 0.000812 -0.000362 -0.004612 0.031965 -0.031926 0.304448 12 C -0.006107 0.000205 0.007984 -0.048198 0.037910 0.212216 13 C -0.151408 0.003941 -0.016584 0.066955 -0.203214 -0.007824 14 C -0.845339 0.005825 0.045931 0.140851 -0.065532 0.024912 15 C -0.408034 -0.017112 0.188735 -0.006826 0.028907 0.026135 16 C -0.095318 -0.100961 0.019193 -0.096976 0.144440 0.008146 17 C -0.108321 0.419562 0.015473 0.056051 0.080089 -0.001951 18 C 0.069349 -0.207952 0.039604 0.005919 0.024982 0.002300 19 C -0.009572 0.000545 -0.242504 -0.004270 -0.024356 -0.011000 20 C 0.297395 -0.032427 0.196963 0.007297 0.014787 -0.005016 21 C 0.266247 -0.010493 -0.160791 0.035892 0.007735 -0.004607 22 C -1.013925 -0.008409 -0.025947 -0.127390 0.056893 -0.002956 23 C -3.327606 0.005829 -0.000108 0.033199 0.005406 -0.000006 24 C 2.932553 -0.000794 -0.001098 0.008432 -0.005641 -0.000336 25 C 0.420511 0.000246 -0.000200 0.000933 0.000052 -0.000006 26 C -0.183345 0.000034 0.000018 0.000630 0.000710 -0.000002 27 C -0.073979 -0.000010 -0.000000 -0.000109 0.000072 -0.000000 28 C -0.012763 0.000012 0.000001 0.000029 0.000020 -0.000000 29 C 0.014706 0.000031 0.000023 -0.000151 -0.000181 0.000000 30 C 0.381795 0.000217 0.000270 -0.002353 -0.000840 0.000002 31 C -0.011950 0.000001 0.000000 0.000002 0.000002 -0.000000 32 H 0.000299 -0.000128 -0.000443 0.004044 -0.008040 -0.026379 33 H 0.000071 0.000002 -0.002391 -0.002439 0.003159 -0.009256 34 H -0.007431 -0.035164 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-0.091329 -0.424665 23 C -1.126985 0.310463 0.006480 -0.096782 0.175187 -1.357548 24 C 1.199285 -0.154147 0.162452 -0.313800 -0.035183 0.275962 25 C 6.847353 0.748882 -0.844568 -0.035135 -1.047484 1.022709 26 C 0.748882 7.072567 -0.221896 0.357196 -0.465259 -0.278501 27 C -0.844568 -0.221896 7.587639 -0.086720 -0.885160 -0.469358 28 C -0.035135 0.357196 -0.086720 8.160882 0.659402 0.032491 29 C -1.047484 -0.465259 -0.885160 0.659402 7.644156 -0.101641 30 C 1.022709 -0.278501 -0.469358 0.032491 -0.101641 6.930073 31 C -1.065964 -0.426887 0.565557 -4.141079 0.144484 -0.332954 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 -0.015237 -0.013095 -0.001467 0.000020 0.005181 0.011763 35 H -0.002038 -0.000809 -0.000054 0.000031 0.000798 0.001213 36 H 0.019199 0.000736 -0.000673 0.002611 -0.005810 0.025051 37 H -0.051991 -0.032309 -0.032620 0.003058 0.024902 -0.012608 38 H -0.041039 0.479088 0.001129 0.018523 -0.055345 0.015229 39 H 0.041705 -0.035073 0.368281 -0.028304 0.021838 -0.012118 40 H 0.039886 -0.012309 0.035995 -0.039824 0.348225 -0.026556 41 H -0.097083 -0.004370 -0.021247 0.021484 0.088546 0.405834 42 H -0.000106 0.000860 0.000167 -0.000034 -0.000255 -0.001980 43 H 0.000925 0.000034 0.000029 -0.000026 -0.000137 -0.000352 31 32 33 34 35 36 1 S -0.011950 0.000299 0.000071 -0.007431 -0.001349 0.117815 2 F 0.000001 -0.000128 0.000002 -0.035164 -0.001177 -0.000116 3 F 0.000000 -0.000443 -0.002391 -0.001311 -0.001107 0.029768 4 O 0.000002 0.004044 -0.002439 -0.055285 0.000661 0.001396 5 H 0.000002 -0.008040 0.003159 -0.029094 0.000096 0.010400 6 N -0.000000 -0.026379 -0.009256 0.000120 0.000069 -0.000160 7 N 0.000000 -0.060174 0.002073 -0.000850 0.000297 -0.004606 8 N -0.000000 0.026051 -0.083878 -0.010130 -0.000922 -0.007521 9 N -0.003393 -0.000020 -0.000052 0.006347 0.000511 -0.024949 10 N -0.139512 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.418769 -0.025709 0.003012 0.000023 -0.005925 12 C -0.000000 -0.039552 0.423755 0.000929 -0.000279 0.015679 13 C -0.000071 -0.004152 -0.010538 0.090124 -0.003529 -0.077086 14 C -0.000333 0.012851 0.044235 0.430109 0.010563 -0.300154 15 C 0.000821 0.007403 0.008076 0.148409 0.034596 -0.115527 16 C 0.000356 -0.001339 0.008009 0.339387 0.051102 0.083333 17 C 0.000134 -0.003121 0.000692 -0.553727 -0.066421 0.041176 18 C -0.000121 -0.001357 0.005597 -0.130872 0.357478 0.035827 19 C -0.000117 -0.002956 -0.009180 0.122340 -0.010991 0.027959 20 C 0.000120 0.001267 0.000634 -0.009684 -0.125544 -0.021842 21 C 0.000223 0.002443 0.006994 -0.168201 -0.013220 0.330532 22 C -0.008260 -0.000466 0.004344 0.003156 0.000301 0.014105 23 C 0.022003 0.000096 -0.000136 0.018188 0.001707 -0.128660 24 C 0.071690 -0.000012 0.000207 -0.094309 -0.005480 0.081638 25 C -1.065964 0.000003 -0.000015 -0.015237 -0.002038 0.019199 26 C -0.426887 0.000000 -0.000006 -0.013095 -0.000809 0.000736 27 C 0.565557 0.000000 -0.000001 -0.001467 -0.000054 -0.000673 28 C -4.141079 0.000000 0.000001 0.000020 0.000031 0.002611 29 C 0.144484 0.000000 0.000003 0.005181 0.000798 -0.005810 30 C -0.332954 0.000002 0.000029 0.011763 0.001213 0.025051 31 C 12.258102 0.000000 0.000000 0.000015 0.000019 -0.000127 32 H 0.000000 0.647565 0.002399 0.000634 0.000029 -0.000411 33 H 0.000000 0.002399 0.641639 -0.000547 0.000064 0.004843 34 H 0.000015 0.000634 -0.000547 0.927198 0.002687 -0.012590 35 H 0.000019 0.000029 0.000064 0.002687 0.689088 0.000972 36 H -0.000127 -0.000411 0.004843 -0.012590 0.000972 0.897563 37 H 0.004932 -0.000004 0.000001 0.004927 0.000027 -0.002594 38 H 0.003604 0.000000 0.000000 -0.001634 0.000007 0.001159 39 H -0.053767 -0.000000 -0.000000 0.000054 -0.000000 -0.000078 40 H -0.049425 0.000000 -0.000000 -0.000054 0.000023 0.000105 41 H 0.012435 0.000001 -0.000006 0.001184 -0.000454 -0.003628 42 H 0.000007 0.001331 -0.028438 0.005458 -0.000143 -0.043302 43 H -0.000003 0.000093 0.001614 -0.004984 -0.000094 -0.006194 37 38 39 40 41 42 1 S -0.239497 0.025353 -0.000656 -0.000488 0.009179 -0.011223 2 F 0.000071 0.000011 -0.000000 -0.000001 -0.000005 0.000017 3 F 0.000005 -0.000000 -0.000000 -0.000002 0.000112 -0.039683 4 O 0.000408 0.000138 -0.000002 0.000005 -0.000440 0.017626 5 H 0.000779 0.000063 -0.000002 0.000002 -0.000175 -0.012382 6 N 0.000001 -0.000000 0.000000 0.000000 -0.000002 -0.004828 7 N 0.000033 -0.000005 0.000000 -0.000000 0.000031 0.008689 8 N -0.000014 -0.000000 0.000000 0.000000 -0.000001 0.037963 9 N 0.019481 0.001128 -0.000049 0.000806 -0.022698 0.006689 10 N -0.000020 0.000200 -0.003122 -0.002688 -0.000100 -0.000000 11 C -0.000009 -0.000001 0.000000 0.000000 0.000013 0.018769 12 C 0.000019 -0.000000 -0.000000 -0.000000 -0.000032 -0.010074 13 C 0.000856 -0.000879 0.000023 -0.000070 0.004265 0.498647 14 C 0.020232 -0.009498 0.000337 0.000487 0.002625 -0.112918 15 C 0.006215 -0.002786 0.000074 0.000169 -0.007424 -0.067212 16 C -0.002962 0.003959 -0.000151 0.000139 -0.010354 -0.098207 17 C -0.008982 0.003074 -0.000118 0.000302 -0.008021 -0.020635 18 C -0.001325 0.000516 -0.000023 0.000006 -0.000258 0.000083 19 C 0.000875 -0.000282 0.000009 0.000050 -0.003025 0.002241 20 C 0.000910 -0.000839 0.000027 -0.000588 0.016485 0.156497 21 C -0.000277 -0.000069 0.000183 0.001201 -0.009264 -0.023568 22 C 0.098069 -0.057031 0.004531 0.009280 -0.021075 -0.059946 23 C 0.666485 -0.080447 0.011331 0.004224 -0.034057 0.010217 24 C -0.301402 0.049593 -0.000521 0.003088 0.011975 -0.007510 25 C -0.051991 -0.041039 0.041705 0.039886 -0.097083 -0.000106 26 C -0.032309 0.479088 -0.035073 -0.012309 -0.004370 0.000860 27 C -0.032620 0.001129 0.368281 0.035995 -0.021247 0.000167 28 C 0.003058 0.018523 -0.028304 -0.039824 0.021484 -0.000034 29 C 0.024902 -0.055345 0.021838 0.348225 0.088546 -0.000255 30 C -0.012608 0.015229 -0.012118 -0.026556 0.405834 -0.001980 31 C 0.004932 0.003604 -0.053767 -0.049425 0.012435 0.000007 32 H -0.000004 0.000000 -0.000000 0.000000 0.000001 0.001331 33 H 0.000001 0.000000 -0.000000 -0.000000 -0.000006 -0.028438 34 H 0.004927 -0.001634 0.000054 -0.000054 0.001184 0.005458 35 H 0.000027 0.000007 -0.000000 0.000023 -0.000454 -0.000143 36 H -0.002594 0.001159 -0.000078 0.000105 -0.003628 -0.043302 37 H 0.843658 -0.043568 0.002549 -0.000180 -0.001568 0.000095 38 H -0.043568 0.679002 -0.015677 0.001681 -0.003310 -0.000037 39 H 0.002549 -0.015677 0.615527 -0.000728 0.001690 0.000001 40 H -0.000180 0.001681 -0.000728 0.618553 -0.020267 -0.000003 41 H -0.001568 -0.003310 0.001690 -0.020267 0.671882 0.000261 42 H 0.000095 -0.000037 0.000001 -0.000003 0.000261 0.731635 43 H -0.000048 0.000023 -0.000000 0.000000 0.000056 -0.019218 43 1 S 0.004592 2 F -0.000015 3 F -0.002690 4 O 0.017247 5 H -0.003759 6 N 0.002017 7 N -0.003250 8 N -0.055293 9 N -0.004680 10 N 0.000000 11 C 0.004652 12 C -0.028939 13 C 0.391216 14 C -0.073838 15 C -0.072774 16 C 0.005797 17 C 0.007389 18 C 0.001825 19 C -0.028864 20 C 0.005324 21 C 0.085472 22 C 0.045677 23 C -0.002966 24 C 0.004551 25 C 0.000925 26 C 0.000034 27 C 0.000029 28 C -0.000026 29 C -0.000137 30 C -0.000352 31 C -0.000003 32 H 0.000093 33 H 0.001614 34 H -0.004984 35 H -0.000094 36 H -0.006194 37 H -0.000048 38 H 0.000023 39 H -0.000000 40 H 0.000000 41 H 0.000056 42 H -0.019218 43 H 0.615268 Mulliken charges: 1 1 S -0.371075 2 F -0.296025 3 F -0.246684 4 O -0.587304 5 H 0.491449 6 N -0.457550 7 N -0.387575 8 N 0.375570 9 N -0.218833 10 N -0.274384 11 C 0.292343 12 C 0.274963 13 C 0.176742 14 C 0.063156 15 C 0.843574 16 C -0.150071 17 C -0.212276 18 C 0.315652 19 C -0.329326 20 C -0.110158 21 C -0.383956 22 C 0.694867 23 C 0.515918 24 C -0.401450 25 C 0.667573 26 C -0.235432 27 C -0.340399 28 C 1.043416 29 C -0.478051 30 C -0.020435 31 C -0.850542 32 H 0.023274 33 H 0.014152 34 H 0.024423 35 H 0.081250 36 H 0.020084 37 H 0.033388 38 H 0.028965 39 H 0.082226 40 H 0.088957 41 H 0.020809 42 H 0.064451 43 H 0.114322 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.371075 2 F -0.296025 3 F -0.246684 4 O -0.095855 6 N -0.457550 7 N -0.387575 8 N 0.375570 9 N -0.218833 10 N -0.274384 11 C 0.315617 12 C 0.289115 13 C 0.355516 14 C 0.063156 15 C 0.843574 16 C -0.125647 17 C -0.212276 18 C 0.396902 19 C -0.329326 20 C -0.110158 21 C -0.363872 22 C 0.694867 23 C 0.549306 24 C -0.401450 25 C 0.667573 26 C -0.206467 27 C -0.258173 28 C 1.043416 29 C -0.389094 30 C 0.000374 31 C -0.850542 Electronic spatial extent (au): = 100052.4558 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9032 Y= -7.0266 Z= -2.4401 Tot= 8.4001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.6404 YY= -285.9229 ZZ= -301.0999 XY= 25.9984 XZ= 40.1013 YZ= -81.5236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 90.5807 YY= -37.7019 ZZ= -52.8789 XY= 25.9984 XZ= 40.1013 YZ= -81.5236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -938.8463 YYY= -5357.0815 ZZZ= -6460.0207 XYY= -216.2494 XXY= -1192.1653 XXZ= -1080.8569 XZZ= -46.3240 YZZ= -3114.8397 YYZ= -2323.5295 XYZ= 338.6614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7319.3555 YYYY= -78508.8535 ZZZZ= -120517.9869 XXXY= -6695.0154 XXXZ= -3689.4701 YYYX= -7467.5500 YYYZ= -40608.1302 ZZZX= -1206.2315 ZZZY= -61410.3315 XXYY= -10821.2614 XXZZ= -12390.7397 YYZZ= -41742.9684 XXYZ= -8256.4950 YYXZ= 1155.5913 ZZXY= 412.9339 N-N= 2.863837895341D+03 E-N=-9.840506735311D+03 KE= 1.748914736215D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C2 1H13F2N5O1S1\JACOL\29-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates =10) nosymm scrf=(cpcm, solvent=acetonitrile)\\isavuconazole_2113413_w B97XD_acetonitrile_UV\\0,1\S,0,1.726935,5.241225,7.313457\F,0,-1.08150 8,8.017178,3.886906\F,0,3.942221,9.708333,4.065601\O,0,3.113877,5.6327 85,4.849594\H,0,3.282231,5.418405,3.910333\N,0,5.206595,7.48669,0.9274 42\N,0,4.349702,6.049023,2.434256\N,0,4.957412,7.084179,3.062051\N,0,2 .067099,7.504718,8.473852\N,0,-0.540278,9.410987,15.373974\C,0,4.52324 2,6.339404,1.15738\C,0,5.457248,7.928548,2.1492\C,0,4.96082,7.154165,4 .513301\C,0,3.562571,6.916586,5.053939\C,0,2.450201,8.03054,4.955523\C ,0,1.09233,7.559625,4.61717\C,0,0.152962,8.435576,4.211305\C,0,0.39550 7,9.854166,4.353803\C,0,1.685209,10.264597,4.333242\C,0,2.693357,9.394 641,4.472602\C,0,3.119377,7.537982,6.306972\C,0,2.338096,6.871791,7.36 9179\C,0,1.0667,5.465529,8.879426\C,0,1.34589,6.720252,9.346061\C,0,0. 942437,7.281841,10.649987\C,0,0.409267,6.470509,11.659535\C,0,0.024184 ,7.012952,12.874874\C,0,0.174669,8.386438,13.099319\C,0,0.712856,9.206 87,12.10186\C,0,1.09233,8.65314,10.88924\C,0,-0.220635,8.95303,14.3573 14\H,0,4.143912,5.700314,0.37342\H,0,5.982939,8.833414,2.414334\H,0,0. 856073,6.508054,4.713153\H,0,-0.443284,10.491846,4.628112\H,0,3.765227 ,8.310264,6.711898\H,0,0.508591,4.673556,9.356819\H,0,0.301064,5.40251 8,11.506867\H,0,-0.386335,6.377538,13.651151\H,0,0.83006,10.270088,12. 277888\H,0,1.509477,9.282296,10.112254\H,0,5.360586,8.12026,4.807242\H ,0,5.603784,6.364142,4.909163\\Version=ES64L-G16RevA.03\HF=-1754.70953 3\RMSD=4.909e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 21 hours 23 minutes 51.1 seconds. Elapsed time: 0 days 5 hours 21 minutes 17.5 seconds. File lengths (MBytes): RWF= 4558 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 02:49:58 2023.