Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_dmso_UV.com Output=isavuconazole_2113413_M062X_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-96563.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= 96565. 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_M062X_dmso_UV.chk ---------------------------------------------------------------------- # M062X/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=dms o) ---------------------------------------------------------------------- 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=21,74=-55/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ---------------------------------- isavuconazole_2113413_M06L_dmso_UV ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.65012 5.29976 7.2982 F -1.11186 7.91795 3.84383 F 3.88772 9.62067 3.88455 O 3.11652 5.62434 4.90408 H 3.25794 5.38761 3.96583 N 5.25442 7.45919 0.94959 N 4.34854 6.05471 2.45737 N 4.95074 7.08976 3.08152 N 2.05466 7.54265 8.47938 N -0.39226 9.41467 15.44561 C 4.5539 6.32218 1.18031 C 5.48237 7.91631 2.16922 C 4.93991 7.17436 4.53397 C 3.54056 6.927 5.06347 C 2.41949 8.00486 4.92785 C 1.06391 7.50776 4.59631 C 0.11693 8.35774 4.15566 C 0.34451 9.78919 4.25642 C 1.63188 10.17896 4.20254 C 2.65782 9.34392 4.36557 C 3.07635 7.57767 6.29683 C 2.29761 6.91741 7.3653 C 1.01181 5.52155 8.87339 C 1.32483 6.7647 9.35157 C 0.95356 7.31842 10.66758 C 0.29093 6.53794 11.62455 C -0.05838 7.07218 12.8544 C 0.25715 8.40539 13.1437 C 0.9219 9.19486 12.19919 C 1.26556 8.64987 10.97108 C -0.10261 8.9644 14.41876 H 4.18532 5.67522 0.39752 H 6.0104 8.81998 2.43711 H 0.8354 6.45692 4.72439 H -0.48756 10.42478 4.55431 H 3.70329 8.37209 6.68946 H 0.44918 4.73214 9.34978 H 0.04745 5.50218 11.41479 H -0.57072 6.4647 13.59174 H 1.1639 10.22622 12.43 H 1.77984 9.25189 10.23164 H 5.32626 8.14934 4.81992 H 5.58568 6.39254 4.94271 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650124 5.299764 7.298196 2 9 0 -1.111858 7.917953 3.843833 3 9 0 3.887723 9.620669 3.884545 4 8 0 3.116518 5.624344 4.904081 5 1 0 3.257944 5.387614 3.965825 6 7 0 5.254421 7.459187 0.949594 7 7 0 4.348540 6.054714 2.457374 8 7 0 4.950739 7.089759 3.081515 9 7 0 2.054660 7.542655 8.479382 10 7 0 -0.392258 9.414669 15.445607 11 6 0 4.553898 6.322177 1.180311 12 6 0 5.482366 7.916313 2.169220 13 6 0 4.939910 7.174363 4.533965 14 6 0 3.540561 6.927004 5.063467 15 6 0 2.419489 8.004863 4.927850 16 6 0 1.063911 7.507758 4.596312 17 6 0 0.116928 8.357743 4.155665 18 6 0 0.344505 9.789186 4.256416 19 6 0 1.631883 10.178959 4.202541 20 6 0 2.657823 9.343919 4.365572 21 6 0 3.076350 7.577668 6.296832 22 6 0 2.297613 6.917408 7.365304 23 6 0 1.011813 5.521548 8.873394 24 6 0 1.324831 6.764700 9.351568 25 6 0 0.953556 7.318422 10.667577 26 6 0 0.290930 6.537940 11.624551 27 6 0 -0.058384 7.072184 12.854396 28 6 0 0.257151 8.405394 13.143702 29 6 0 0.921903 9.194858 12.199190 30 6 0 1.265562 8.649868 10.971082 31 6 0 -0.102610 8.964397 14.418761 32 1 0 4.185322 5.675219 0.397518 33 1 0 6.010402 8.819980 2.437112 34 1 0 0.835402 6.456920 4.724388 35 1 0 -0.487557 10.424776 4.554307 36 1 0 3.703289 8.372089 6.689462 37 1 0 0.449180 4.732143 9.349778 38 1 0 0.047453 5.502183 11.414787 39 1 0 -0.570717 6.464703 13.591745 40 1 0 1.163901 10.226220 12.430002 41 1 0 1.779842 9.251888 10.231644 42 1 0 5.326263 8.149337 4.819923 43 1 0 5.585677 6.392539 4.942709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139658 0.000000 3 F 5.943911 5.281734 0.000000 4 O 2.826208 4.925843 4.195810 0.000000 5 H 3.701013 5.051007 4.280419 0.977940 0.000000 6 N 7.613068 7.008323 3.892789 4.855435 4.168331 7 N 5.593296 5.933791 3.868489 2.772990 1.977333 8 N 5.646108 6.166208 2.860134 2.972130 2.558292 9 N 2.566985 5.626366 5.365705 4.194072 5.144346 10 N 9.353292 11.720032 12.329592 11.738903 12.701439 11 C 6.848777 6.460777 4.317027 4.052098 3.211229 12 C 6.916560 6.803537 2.896559 4.281334 3.817088 13 C 4.688047 6.136213 2.741032 2.421632 2.518782 14 C 3.348981 4.910651 2.960779 1.379181 1.911652 15 C 3.678046 3.695004 2.419716 2.480582 2.911785 16 C 3.538228 2.338473 3.597905 2.802707 3.115494 17 C 4.645151 1.341853 3.985898 4.126637 4.327088 18 C 5.577811 2.406809 3.566662 5.044743 5.286436 19 C 5.778404 3.573365 2.345554 4.841572 5.065283 20 C 5.096168 4.063999 1.349308 3.786242 4.021479 21 C 2.868048 4.865602 3.263634 2.399342 3.203577 22 C 1.743708 5.002633 4.685270 2.898317 3.849541 23 C 1.714024 5.962317 7.068399 4.493973 5.398822 24 C 2.543264 6.132095 6.679320 4.928559 5.885535 25 C 3.989100 7.154639 7.740749 6.384841 7.345182 26 C 4.700834 8.025698 9.074571 7.347334 8.293522 27 C 6.077156 9.111278 10.125451 8.682382 9.635481 28 C 6.764263 9.412723 10.019478 9.154320 10.116580 29 C 6.302524 8.693599 8.838027 8.413294 9.366990 30 C 4.986098 7.548874 7.618214 7.027683 7.980320 31 C 8.197808 10.674396 11.283756 10.585267 11.547752 32 H 7.361219 6.705748 5.273945 4.631851 3.698048 33 H 7.418496 7.315675 2.691084 4.967151 4.657695 34 H 2.937221 2.588787 4.475635 2.434946 2.754549 35 H 6.193897 2.679307 4.498694 6.012973 6.304609 36 H 3.745027 5.611549 3.075797 3.328962 4.064926 37 H 2.444064 6.549936 8.098768 5.260697 6.107843 38 H 4.422200 8.031145 9.402880 7.198845 8.112177 39 H 6.774805 9.870489 11.138561 9.475094 10.415234 40 H 7.130345 9.177662 8.989479 9.034902 9.971931 41 H 4.923538 7.137608 6.698121 6.582454 7.508521 42 H 5.270285 6.515803 2.260342 3.356433 3.554510 43 H 4.714982 6.956392 3.797839 2.586187 2.717079 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181879 6.613655 6.142423 0.000000 10 N 15.679391 14.228797 13.668343 7.617095 0.000000 11 C 1.355269 1.320832 2.088359 7.811030 15.411899 12 C 1.322275 2.198669 1.340933 7.190753 14.595161 13 C 3.609398 2.432193 1.454952 4.901696 12.349693 14 C 4.488261 2.864514 2.437873 3.775633 11.377362 15 C 4.915396 3.691554 3.263985 3.600016 10.978009 16 C 5.555293 4.180333 4.192465 4.007622 11.111433 17 C 6.122102 5.108295 5.111488 4.807671 11.350734 18 C 6.361701 5.763257 5.466689 5.079860 11.219674 19 C 5.576881 5.237865 4.670617 5.041846 11.449359 20 C 4.686517 4.161564 3.462297 4.531202 11.492396 21 C 5.775031 4.321955 3.753619 2.410104 9.955195 22 C 7.085025 5.388721 5.041788 1.300434 8.874853 23 C 9.194606 7.251436 7.177763 2.308170 7.766710 24 C 9.301460 7.561535 7.250271 1.377887 6.863530 25 C 10.628097 8.973868 8.577768 2.459859 5.388417 26 C 11.808457 10.036675 9.746886 3.743299 4.831437 27 C 13.042238 11.338178 10.981841 4.881295 3.509000 28 C 13.212278 11.681728 11.180710 5.072597 2.595984 29 C 12.179355 10.793763 10.187981 4.224912 3.509211 30 C 10.851679 9.419278 8.846453 2.838515 4.832666 31 C 14.573328 13.090217 12.553237 6.476989 1.158039 32 H 2.151814 2.100872 3.128998 8.564086 16.167335 33 H 2.153131 3.226281 2.128804 7.334063 14.510984 34 H 5.897571 4.200388 4.476105 4.094556 11.189279 35 H 7.399931 6.847073 6.547253 5.493242 10.938456 36 H 6.015437 4.867971 4.027131 2.570944 9.722682 37 H 10.054362 8.028663 8.069294 3.351736 7.732606 38 H 11.851694 9.951879 9.798267 4.099879 5.634572 39 H 13.955114 12.179548 11.888739 5.847293 3.488689 40 H 12.497543 11.269281 10.562752 4.858227 3.489143 41 H 10.071888 8.789733 8.115031 2.463214 5.650657 42 H 3.932037 3.305303 2.070214 4.946018 12.132918 43 H 4.146376 2.796699 2.086458 5.128246 12.457120 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058518 3.622983 1.516488 0.000000 15 C 4.629383 4.122996 2.682797 1.561081 0.000000 16 C 5.025403 5.057711 3.890811 2.586369 1.481426 17 C 5.716902 5.738358 4.980427 3.819998 2.454095 18 C 6.261115 5.853346 5.294533 4.365569 2.817834 19 C 5.704981 4.907156 4.481125 3.867746 2.423446 20 C 4.782459 3.852280 3.153292 2.666039 1.471744 21 C 5.471580 4.789653 2.596769 1.469709 1.577363 22 C 6.610542 6.175739 3.881268 2.616002 2.671815 23 C 8.507109 8.406348 6.082137 4.783870 4.869879 24 C 8.797280 8.378391 6.037046 4.829453 4.722876 25 C 10.196234 9.648299 7.316623 6.184808 5.963609 26 C 11.282801 10.874475 8.502615 7.332073 7.178331 27 C 12.574574 12.065880 9.706851 8.583243 8.357026 28 C 12.881170 12.164758 9.877816 8.846277 8.505078 29 C 11.952380 11.092015 8.887207 7.932154 7.518726 30 C 10.587280 9.787355 7.557409 6.560777 6.186132 31 C 14.280089 13.503396 11.240126 10.244276 9.867071 32 H 1.080355 3.137476 4.463970 4.873783 5.391597 33 H 3.152772 1.080371 2.872421 4.072004 4.445542 34 H 5.138662 5.500271 4.171088 2.766557 2.224153 35 H 7.323349 6.900798 6.326373 5.359047 3.800846 36 H 5.939396 4.879081 2.758613 2.181424 2.210492 37 H 9.279930 9.329111 7.023044 5.722457 5.843480 38 H 11.212713 10.993035 8.606860 7.387231 7.346449 39 H 13.428540 13.008500 10.626100 9.478811 9.293896 40 H 12.381001 11.369629 9.269276 8.414225 7.924217 41 H 9.909855 8.971908 6.838544 5.934246 5.485841 42 H 4.145098 2.665501 1.087021 2.177646 2.912363 43 H 3.901943 3.166197 1.093314 2.117247 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332825 0.000000 21 C 2.635634 3.735143 4.064122 3.638579 2.650391 22 C 3.088341 4.139050 4.661215 4.591730 3.875061 23 C 4.716055 5.576898 6.322541 6.625167 6.135171 24 C 4.820028 5.567246 6.005758 6.185784 5.769696 25 C 6.075219 6.647190 6.897724 7.102076 6.835381 26 C 7.136819 7.689357 8.053750 8.375047 8.134401 27 C 8.345371 8.794960 9.026056 9.346852 9.197755 28 C 8.632177 8.989257 8.994796 9.218448 9.148750 29 C 7.789109 8.126933 7.985880 8.088196 8.025036 30 C 6.479411 6.917702 6.872636 6.948774 6.786226 31 C 9.998153 10.283354 10.205559 10.433349 10.432192 32 H 5.543580 6.153977 6.824053 6.425101 5.615876 33 H 5.554444 6.156308 6.029230 4.912738 3.902980 34 H 1.082996 2.110161 3.400584 3.841911 3.432890 35 H 3.304211 2.190192 1.088596 2.162450 3.331259 36 H 3.477738 4.391164 4.382842 3.706788 2.727255 37 H 5.538716 6.343042 7.178229 7.586873 7.140651 38 H 7.179632 7.800891 8.349186 8.740660 8.441824 39 H 9.202053 9.648630 9.951793 10.334616 10.189977 40 H 8.292571 8.547047 8.226173 8.240895 8.248957 41 H 5.942349 6.362570 6.168649 6.101757 5.932126 42 H 4.316164 5.255649 5.274899 4.260161 2.958722 43 H 4.670125 5.864186 6.283159 5.524248 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613883 2.216950 1.368232 0.000000 25 C 4.865889 3.587800 2.539930 1.475240 0.000000 26 C 6.101163 4.723553 3.020197 2.507354 1.401437 27 C 7.285857 5.975350 4.404335 3.778576 2.422155 28 C 7.450681 6.306145 5.207841 4.267563 2.792433 29 C 6.488049 5.517772 4.956028 3.765232 2.422365 30 C 5.126127 4.131366 3.775059 2.486000 1.400790 31 C 8.831451 7.726739 6.621650 5.705497 4.230378 32 H 6.296907 7.325061 9.051809 9.462790 10.891214 33 H 5.004941 6.456908 8.791545 8.601654 9.775834 34 H 2.958125 3.053612 4.256794 4.663160 6.006467 35 H 4.883017 5.287770 6.704049 6.300367 7.007019 36 H 1.085502 2.132788 4.487670 3.915044 4.949409 37 H 4.931482 3.482847 1.080119 2.213155 2.946155 38 H 6.298835 4.844006 2.718280 2.735419 2.162885 39 H 8.231376 6.870286 5.065252 4.654267 3.406318 40 H 6.948961 6.155055 5.899706 4.635167 3.406710 41 H 4.468410 3.732799 4.043532 2.677251 2.147342 42 H 2.751395 4.143590 6.476911 6.201974 7.348880 43 H 3.087864 4.117744 6.093369 6.142585 7.422124 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428169 1.399018 0.000000 30 C 2.416023 2.790841 2.407683 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455450 3.722541 32 H 11.914564 13.233834 13.614316 12.740378 11.365465 33 H 11.060249 12.182149 12.161531 11.015059 9.765812 34 H 6.922085 8.202099 8.661165 7.960933 6.634399 35 H 8.105670 8.961894 8.854953 7.870420 6.884673 36 H 6.274026 7.338007 7.316706 6.226569 4.934769 37 H 2.908700 4.244498 5.284270 5.315867 4.317832 38 H 1.084470 2.132740 3.385521 3.875023 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874821 3.409110 2.155683 1.084225 2.150272 41 H 3.394490 3.874147 3.393409 2.147219 1.083365 42 H 8.617084 9.731775 9.749193 8.657083 7.387596 43 H 8.526576 9.742286 9.985042 9.069746 7.752432 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451754 4.168979 0.000000 34 H 10.057245 5.527642 6.131583 0.000000 35 H 9.979396 7.853215 7.020068 4.186052 0.000000 36 H 8.635842 6.862508 4.858586 3.969152 5.131822 37 H 6.626540 9.746338 9.768447 4.951591 7.502006 38 H 4.586208 11.769967 11.276666 6.803957 8.460753 39 H 2.674238 14.047449 13.163749 8.978154 9.867339 40 H 2.674212 13.214434 11.194817 8.584406 8.049429 41 H 4.599807 10.737268 8.879128 6.247694 6.224863 42 H 11.057788 5.194292 2.568189 4.800129 6.248894 43 H 11.347538 4.809813 3.514382 4.755725 7.300271 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627986 2.240225 0.000000 39 H 8.339470 4.694277 2.459212 0.000000 40 H 6.545234 6.339045 4.959198 4.302041 0.000000 41 H 4.125621 4.793375 4.296660 4.958206 2.482234 42 H 2.485727 7.482161 8.852429 10.703141 8.919193 43 H 3.242399 6.968700 8.564605 10.616601 9.503093 41 42 43 41 H 0.000000 42 H 6.563493 0.000000 43 H 7.115693 1.780087 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): 0.3278207 0.0637804 0.0619119 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 2866.4444504278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.10D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.80D-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= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2676 1781. Error on total polarization charges = 0.02176 SCF Done: E(RM062X) = -1754.66336505 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0032 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 0.13919480D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 35956332. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 767 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2676 1781. 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 8 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 16 New state 10 was old state 12 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 150 NMult 146 NNew 4 Iteration 9 Dimension 154 NMult 150 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0605 -0.9025 0.5737 1.1473 0.0707 2 -0.3559 -0.5804 0.3110 0.5603 0.0481 3 -0.1420 0.6713 -0.8877 1.2589 0.1241 4 -0.4170 1.0435 2.3516 6.7928 0.7387 5 0.9623 -0.7078 -0.1770 1.4584 0.1701 6 -0.0164 -0.3792 0.7263 0.6716 0.0808 7 0.0591 -0.1814 1.0803 1.2034 0.1503 8 -0.4923 0.3237 1.0566 1.4636 0.1865 9 -0.0719 0.0627 0.2840 0.0898 0.0117 10 0.0404 -0.0859 -0.3348 0.1211 0.0158 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0059 0.0874 -0.0559 0.0108 0.0779 2 0.0468 0.0785 -0.0419 0.0101 0.0523 3 0.0223 -0.1037 0.1363 0.0298 0.1345 4 0.0704 -0.1767 -0.3986 0.1950 0.7971 5 -0.1755 0.1293 0.0313 0.0485 0.1849 6 0.0027 0.0716 -0.1359 0.0236 0.0872 7 -0.0113 0.0375 -0.2114 0.0462 0.1645 8 0.0982 -0.0645 -0.2100 0.0579 0.2020 9 0.0153 -0.0133 -0.0568 0.0036 0.0124 10 -0.0076 0.0184 0.0681 0.0050 0.0171 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.7000 0.3581 0.1702 2 -0.9190 0.3585 -1.2693 3 3.0920 -0.8061 -1.0848 4 -1.8908 2.4733 -1.2464 5 -1.5621 -1.9256 3.0463 6 -2.4963 0.8412 0.6447 7 -2.4214 1.2190 1.6466 8 -1.8788 2.0980 -2.5111 9 -0.1199 0.6065 -0.7411 10 0.9284 -0.6652 -0.1975 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1722 3.0759 -1.4814 0.2243 -0.1864 -0.1413 2 0.2846 2.5907 -1.0704 1.1095 0.2385 -0.0694 3 0.0541 -2.8396 3.6282 0.1401 0.4178 0.8799 4 0.1924 -4.5932 -16.1178 0.7264 1.1044 -9.4022 5 -1.2818 3.9320 1.7632 -2.3119 -1.6144 1.6325 6 -0.0619 2.0524 -4.7330 0.1777 0.1998 -1.1752 7 -0.0304 1.0581 -7.0785 -0.0799 -0.3507 -3.3252 8 0.9893 -2.3964 -6.7344 1.2662 0.6152 -4.3289 9 0.2078 -0.4434 -1.6729 0.1780 0.0866 -0.8689 10 0.1730 0.0959 3.0812 0.0460 -0.4212 0.8150 <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 97.7651 53.1181 92.5888 81.1573 79.90 2 44.2327 146.6416 19.4465 70.1069 76.29 3 -4.5501 -187.8987 214.0688 7.2067 89.56 4 -74.9265 -18.8260 -223.9876 -105.9133 92.84 5 -34.8748 314.1552 207.8049 162.3618 81.99 6 -129.1210 -144.0489 138.9253 -44.7482 94.72 7 -513.7419 -565.6288 42.1536 -345.7390 113.77 8 306.6690 340.3271 121.0077 256.0013 76.78 9 45.3510 67.1460 4.0083 38.8351 56.40 10 -26.7048 -53.6841 -37.6476 -39.3455 113.46 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 72.7199 228.5396 -69.0293 77.4101 2 -231.3071 147.1392 279.1237 64.9853 3 310.4871 382.6928 -681.0100 4.0566 4 -557.5375 -1825.0558 2072.8209 -103.2574 5 1063.0618 -963.8632 381.2967 160.1651 6 -28.9471 225.5967 -331.1063 -44.8189 7 101.2612 156.3390 -1257.9157 -333.4385 8 -654.1000 -480.3275 1876.2618 247.2781 9 -6.0916 -26.8954 148.8526 38.6219 10 -26.5342 -40.4002 -46.7768 -37.9037 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0004 -0.0789 -0.0320 0.1113 0.0742 2 -0.0167 -0.0456 -0.0130 0.0752 0.0502 3 -0.0032 -0.0696 -0.1210 0.1938 0.1292 4 -0.0294 -0.1844 -0.9373 1.1510 0.7674 5 -0.1689 -0.0915 -0.0055 0.2660 0.1773 6 -0.0000 -0.0271 -0.0987 0.1259 0.0839 7 -0.0007 -0.0068 -0.2284 0.2358 0.1572 8 -0.0483 -0.0209 -0.2219 0.2911 0.1941 9 -0.0011 -0.0008 -0.0161 0.0181 0.0120 10 -0.0003 -0.0016 -0.0228 0.0247 0.0165 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5139 eV 493.20 nm f=0.0707 =0.000 106 ->109 -0.20323 107 ->109 0.36701 108 ->109 0.55826 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.57098218 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 3.5048 eV 353.76 nm f=0.0481 =0.000 106 ->109 0.63621 107 ->109 0.22318 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0226 eV 308.22 nm f=0.1241 =0.000 103 ->109 0.13410 104 ->109 -0.15722 106 ->109 -0.15810 107 ->109 0.49552 108 ->109 -0.40087 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4390 eV 279.31 nm f=0.7387 =0.000 107 ->110 -0.41001 108 ->110 0.55608 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7601 eV 260.47 nm f=0.1701 =0.000 100 ->109 0.13633 101 ->109 0.16149 102 ->109 -0.31735 103 ->109 -0.25589 104 ->109 0.34806 106 ->109 0.11442 107 ->109 0.16231 108 ->111 -0.17351 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9096 eV 252.54 nm f=0.0808 =0.000 102 ->109 -0.10679 105 ->110 -0.39363 107 ->109 0.10822 107 ->111 -0.27328 107 ->114 0.14825 108 ->111 0.39501 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0987 eV 243.17 nm f=0.1503 =0.000 104 ->109 0.10479 105 ->110 0.27925 107 ->110 -0.15343 107 ->123 -0.11734 108 ->110 -0.12009 108 ->111 0.35413 108 ->112 -0.11030 108 ->114 0.26299 108 ->115 0.12734 108 ->123 -0.15986 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2013 eV 238.37 nm f=0.1865 =0.000 102 ->109 0.16425 105 ->110 0.10361 107 ->110 -0.26422 107 ->116 0.10000 107 ->119 -0.10522 107 ->123 0.21543 108 ->110 -0.18695 108 ->111 0.15747 108 ->112 0.15580 108 ->116 0.15515 108 ->119 -0.13464 108 ->123 0.29621 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3214 eV 232.99 nm f=0.0117 =0.000 100 ->109 0.27848 100 ->111 0.22910 100 ->114 0.12155 101 ->111 -0.10093 102 ->109 0.29867 102 ->111 0.12341 103 ->109 0.17752 104 ->109 0.33901 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3397 eV 232.19 nm f=0.0158 =0.000 101 ->111 -0.11602 104 ->109 -0.11361 104 ->110 0.11402 105 ->110 0.18653 107 ->110 0.36941 107 ->111 -0.21949 107 ->114 -0.16514 108 ->110 0.26861 108 ->111 0.15790 108 ->114 0.10594 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.94943 -25.27704 -25.27002 -19.66020 -14.85815 Alpha occ. eigenvalues -- -14.79924 -14.76999 -14.76660 -14.75936 -10.66173 Alpha occ. eigenvalues -- -10.66152 -10.64852 -10.63547 -10.62573 -10.61554 Alpha occ. eigenvalues -- -10.61247 -10.60716 -10.60599 -10.59849 -10.59808 Alpha occ. eigenvalues -- -10.59732 -10.58976 -10.58677 -10.58321 -10.57712 Alpha occ. eigenvalues -- -10.57457 -10.57395 -10.56652 -10.56278 -10.54481 Alpha occ. eigenvalues -- -8.31371 -6.23422 -6.23208 -6.23016 -1.39533 Alpha occ. eigenvalues -- -1.38946 -1.22586 -1.20087 -1.09995 -1.03606 Alpha occ. eigenvalues -- -1.03517 -1.02196 -0.99349 -0.97238 -0.95951 Alpha occ. eigenvalues -- -0.91383 -0.91177 -0.87190 -0.87168 -0.86174 Alpha occ. eigenvalues -- -0.85394 -0.82217 -0.75749 -0.74085 -0.73547 Alpha occ. eigenvalues -- -0.72883 -0.71961 -0.71517 -0.70313 -0.67106 Alpha occ. eigenvalues -- -0.66070 -0.65172 -0.64761 -0.64716 -0.62700 Alpha occ. eigenvalues -- -0.62345 -0.61047 -0.60428 -0.59079 -0.58279 Alpha occ. eigenvalues -- -0.57805 -0.57466 -0.55926 -0.54994 -0.54418 Alpha occ. eigenvalues -- -0.54109 -0.53042 -0.52128 -0.51767 -0.51648 Alpha occ. eigenvalues -- -0.51209 -0.50167 -0.49944 -0.48769 -0.48706 Alpha occ. eigenvalues -- -0.48103 -0.47755 -0.46568 -0.45779 -0.45562 Alpha occ. eigenvalues -- -0.45029 -0.44012 -0.43153 -0.42938 -0.41283 Alpha occ. eigenvalues -- -0.41156 -0.40223 -0.37784 -0.37201 -0.36631 Alpha occ. eigenvalues -- -0.36287 -0.35584 -0.34749 -0.34065 -0.33374 Alpha occ. eigenvalues -- -0.32029 -0.29426 -0.27858 Alpha virt. eigenvalues -- -0.08266 -0.04733 -0.01551 -0.00731 0.00137 Alpha virt. eigenvalues -- 0.00346 0.00688 0.00713 0.01103 0.01533 Alpha virt. eigenvalues -- 0.01699 0.02551 0.02679 0.02831 0.03098 Alpha virt. eigenvalues -- 0.03228 0.03467 0.03945 0.04206 0.04458 Alpha virt. eigenvalues -- 0.04688 0.05077 0.05526 0.05530 0.05696 Alpha virt. eigenvalues -- 0.05919 0.06349 0.06547 0.06723 0.06905 Alpha virt. eigenvalues -- 0.07076 0.07374 0.07732 0.08036 0.08270 Alpha virt. eigenvalues -- 0.09019 0.09206 0.09261 0.09555 0.09793 Alpha virt. eigenvalues -- 0.10224 0.10417 0.10775 0.10930 0.11064 Alpha virt. eigenvalues -- 0.11277 0.11427 0.11856 0.11938 0.12201 Alpha virt. eigenvalues -- 0.12373 0.12787 0.12980 0.13190 0.13329 Alpha virt. eigenvalues -- 0.13627 0.13835 0.13929 0.14047 0.14228 Alpha virt. eigenvalues -- 0.14499 0.14775 0.15073 0.15179 0.15199 Alpha virt. eigenvalues -- 0.15591 0.15720 0.15775 0.15948 0.16242 Alpha virt. eigenvalues -- 0.16598 0.16739 0.17078 0.17179 0.17380 Alpha virt. eigenvalues -- 0.17670 0.17849 0.17925 0.18403 0.18747 Alpha virt. eigenvalues -- 0.18860 0.19010 0.19327 0.19599 0.19979 Alpha virt. eigenvalues -- 0.20411 0.20654 0.20763 0.20950 0.21259 Alpha virt. eigenvalues -- 0.21613 0.21929 0.22171 0.22405 0.22512 Alpha virt. eigenvalues -- 0.22701 0.23150 0.23352 0.23555 0.23848 Alpha virt. eigenvalues -- 0.24222 0.24268 0.24452 0.24565 0.24958 Alpha virt. eigenvalues -- 0.25061 0.25565 0.25793 0.25969 0.26466 Alpha virt. eigenvalues -- 0.26516 0.26705 0.27377 0.27448 0.27579 Alpha virt. eigenvalues -- 0.27983 0.28178 0.28277 0.28439 0.28579 Alpha virt. eigenvalues -- 0.28875 0.29156 0.29290 0.29505 0.29553 Alpha virt. eigenvalues -- 0.29776 0.30118 0.30593 0.30656 0.30875 Alpha virt. eigenvalues -- 0.30996 0.31343 0.31465 0.31824 0.31881 Alpha virt. eigenvalues -- 0.32112 0.32549 0.32642 0.32802 0.33274 Alpha virt. eigenvalues -- 0.33552 0.33989 0.34300 0.34466 0.34532 Alpha virt. eigenvalues -- 0.35163 0.35363 0.35646 0.35983 0.36276 Alpha virt. eigenvalues -- 0.36786 0.37010 0.37157 0.37634 0.37944 Alpha virt. eigenvalues -- 0.38264 0.38620 0.39195 0.39284 0.39701 Alpha virt. eigenvalues -- 0.39921 0.40533 0.40854 0.40973 0.41584 Alpha virt. eigenvalues -- 0.41939 0.42071 0.42609 0.42974 0.43232 Alpha virt. eigenvalues -- 0.43622 0.44043 0.44513 0.44574 0.45182 Alpha virt. eigenvalues -- 0.45812 0.46098 0.46547 0.46934 0.47656 Alpha virt. eigenvalues -- 0.47810 0.47928 0.48416 0.48775 0.49228 Alpha virt. eigenvalues -- 0.49519 0.49802 0.50002 0.50775 0.50905 Alpha virt. eigenvalues -- 0.51065 0.51560 0.51974 0.52437 0.52759 Alpha virt. eigenvalues -- 0.52974 0.53414 0.53881 0.54620 0.54953 Alpha virt. eigenvalues -- 0.55519 0.55773 0.56164 0.56533 0.56848 Alpha virt. eigenvalues -- 0.57385 0.57741 0.58485 0.58563 0.58735 Alpha virt. eigenvalues -- 0.59363 0.59759 0.60022 0.60250 0.60493 Alpha virt. eigenvalues -- 0.60727 0.61438 0.61543 0.61815 0.61936 Alpha virt. eigenvalues -- 0.62389 0.62628 0.62806 0.63195 0.63674 Alpha virt. eigenvalues -- 0.64204 0.64496 0.64896 0.65411 0.65736 Alpha virt. eigenvalues -- 0.66366 0.66530 0.66975 0.67524 0.67664 Alpha virt. eigenvalues -- 0.67870 0.68621 0.68873 0.69172 0.69803 Alpha virt. eigenvalues -- 0.69886 0.70257 0.70636 0.70820 0.71155 Alpha virt. eigenvalues -- 0.71585 0.71730 0.72122 0.72370 0.72645 Alpha virt. eigenvalues -- 0.73145 0.73313 0.73908 0.74213 0.74382 Alpha virt. eigenvalues -- 0.74948 0.75470 0.75944 0.76020 0.76444 Alpha virt. eigenvalues -- 0.76623 0.77139 0.77255 0.77495 0.77711 Alpha virt. eigenvalues -- 0.78009 0.78139 0.78630 0.79035 0.79514 Alpha virt. eigenvalues -- 0.79623 0.80160 0.80214 0.80465 0.80940 Alpha virt. eigenvalues -- 0.81375 0.81600 0.81973 0.82139 0.82305 Alpha virt. eigenvalues -- 0.83171 0.83194 0.83726 0.83910 0.84551 Alpha virt. eigenvalues -- 0.84782 0.85471 0.85672 0.85958 0.86387 Alpha virt. eigenvalues -- 0.86654 0.87303 0.87484 0.87921 0.88466 Alpha virt. eigenvalues -- 0.89075 0.89494 0.89715 0.89952 0.90135 Alpha virt. eigenvalues -- 0.90801 0.91078 0.91343 0.91731 0.92057 Alpha virt. eigenvalues -- 0.92321 0.92555 0.93049 0.93258 0.93518 Alpha virt. eigenvalues -- 0.93733 0.94118 0.94506 0.95129 0.95479 Alpha virt. eigenvalues -- 0.95907 0.96512 0.96848 0.96893 0.97363 Alpha virt. eigenvalues -- 0.97822 0.97904 0.98497 0.98802 0.98941 Alpha virt. eigenvalues -- 0.99657 1.00382 1.01100 1.01199 1.02030 Alpha virt. eigenvalues -- 1.02173 1.02311 1.02990 1.03716 1.03996 Alpha virt. eigenvalues -- 1.04144 1.04701 1.04833 1.05606 1.06040 Alpha virt. eigenvalues -- 1.06880 1.07158 1.07727 1.08491 1.08930 Alpha virt. eigenvalues -- 1.09199 1.09954 1.10477 1.11536 1.12056 Alpha virt. eigenvalues -- 1.12502 1.13447 1.13700 1.14082 1.14296 Alpha virt. eigenvalues -- 1.15038 1.15156 1.15516 1.15914 1.17103 Alpha virt. eigenvalues -- 1.17353 1.17689 1.18334 1.19291 1.20164 Alpha virt. eigenvalues -- 1.20318 1.21154 1.21324 1.22011 1.22397 Alpha virt. eigenvalues -- 1.22987 1.24028 1.24434 1.25130 1.25275 Alpha virt. eigenvalues -- 1.25477 1.26231 1.26803 1.27262 1.27846 Alpha virt. eigenvalues -- 1.28388 1.29425 1.29810 1.30012 1.30753 Alpha virt. eigenvalues -- 1.31124 1.31195 1.31575 1.31911 1.32767 Alpha virt. eigenvalues -- 1.33522 1.33844 1.34777 1.34972 1.35324 Alpha virt. eigenvalues -- 1.36451 1.36927 1.38263 1.38465 1.39124 Alpha virt. eigenvalues -- 1.39716 1.40348 1.41046 1.41883 1.42221 Alpha virt. eigenvalues -- 1.42592 1.43451 1.43898 1.45262 1.45691 Alpha virt. eigenvalues -- 1.45824 1.46884 1.47357 1.47700 1.48180 Alpha virt. eigenvalues -- 1.48835 1.49016 1.49819 1.50598 1.51218 Alpha virt. eigenvalues -- 1.51599 1.51861 1.52735 1.53581 1.54261 Alpha virt. eigenvalues -- 1.54396 1.55375 1.55895 1.56519 1.56704 Alpha virt. eigenvalues -- 1.57382 1.57721 1.58333 1.59338 1.59830 Alpha virt. eigenvalues -- 1.60194 1.60950 1.61480 1.61941 1.63075 Alpha virt. eigenvalues -- 1.63678 1.64445 1.65498 1.65949 1.66452 Alpha virt. eigenvalues -- 1.67111 1.68789 1.69700 1.70567 1.71680 Alpha virt. eigenvalues -- 1.72851 1.73778 1.74948 1.75209 1.76315 Alpha virt. eigenvalues -- 1.76587 1.76939 1.77995 1.79106 1.79498 Alpha virt. eigenvalues -- 1.80139 1.80975 1.81597 1.82495 1.82819 Alpha virt. eigenvalues -- 1.83158 1.84824 1.85315 1.87342 1.88297 Alpha virt. eigenvalues -- 1.89138 1.90288 1.91484 1.91703 1.92713 Alpha virt. eigenvalues -- 1.94650 1.95114 1.95640 1.96859 1.99390 Alpha virt. eigenvalues -- 1.99656 2.00239 2.01081 2.02675 2.03436 Alpha virt. eigenvalues -- 2.04219 2.04826 2.06015 2.07269 2.07819 Alpha virt. eigenvalues -- 2.07998 2.08395 2.09280 2.10237 2.11628 Alpha virt. eigenvalues -- 2.12667 2.13709 2.14413 2.16251 2.16943 Alpha virt. eigenvalues -- 2.17530 2.18585 2.19803 2.20694 2.21973 Alpha virt. eigenvalues -- 2.25179 2.25588 2.26789 2.28051 2.28266 Alpha virt. eigenvalues -- 2.29388 2.30326 2.31484 2.32443 2.32838 Alpha virt. eigenvalues -- 2.35167 2.35470 2.37265 2.38922 2.40443 Alpha virt. eigenvalues -- 2.41646 2.43224 2.43737 2.44757 2.45346 Alpha virt. eigenvalues -- 2.46531 2.48527 2.49180 2.50421 2.52078 Alpha virt. eigenvalues -- 2.52694 2.53696 2.55215 2.56351 2.56956 Alpha virt. eigenvalues -- 2.58333 2.58519 2.59763 2.61989 2.64717 Alpha virt. eigenvalues -- 2.66502 2.66876 2.68400 2.70618 2.71026 Alpha virt. eigenvalues -- 2.73006 2.73436 2.77123 2.80625 2.81485 Alpha virt. eigenvalues -- 2.81971 2.83683 2.85555 2.85595 2.85991 Alpha virt. eigenvalues -- 2.87846 2.88695 2.89976 2.91635 2.92030 Alpha virt. eigenvalues -- 2.92373 2.94236 2.94989 2.95210 2.96368 Alpha virt. eigenvalues -- 2.96666 2.97627 2.98297 2.99030 2.99568 Alpha virt. eigenvalues -- 3.00031 3.01313 3.02241 3.03380 3.04200 Alpha virt. eigenvalues -- 3.05748 3.06292 3.07775 3.08670 3.09415 Alpha virt. eigenvalues -- 3.10491 3.12012 3.12557 3.14408 3.15161 Alpha virt. eigenvalues -- 3.15844 3.16624 3.16733 3.17606 3.18095 Alpha virt. eigenvalues -- 3.18675 3.21369 3.21999 3.22752 3.24148 Alpha virt. eigenvalues -- 3.24811 3.24850 3.25628 3.26743 3.28007 Alpha virt. eigenvalues -- 3.28378 3.29282 3.30296 3.30656 3.32624 Alpha virt. eigenvalues -- 3.33418 3.34139 3.34345 3.34743 3.35179 Alpha virt. eigenvalues -- 3.36316 3.36509 3.38105 3.38376 3.38991 Alpha virt. eigenvalues -- 3.39941 3.40778 3.41040 3.41236 3.41485 Alpha virt. eigenvalues -- 3.42284 3.43227 3.43945 3.44485 3.44579 Alpha virt. eigenvalues -- 3.45236 3.46035 3.47214 3.47484 3.48297 Alpha virt. eigenvalues -- 3.48538 3.48942 3.49342 3.49854 3.50854 Alpha virt. eigenvalues -- 3.51384 3.51624 3.52709 3.53263 3.53872 Alpha virt. eigenvalues -- 3.54166 3.55672 3.57310 3.57652 3.58282 Alpha virt. eigenvalues -- 3.59486 3.59661 3.60053 3.60160 3.60352 Alpha virt. eigenvalues -- 3.61202 3.61334 3.62295 3.62913 3.63943 Alpha virt. eigenvalues -- 3.64027 3.64758 3.65532 3.65804 3.66493 Alpha virt. eigenvalues -- 3.66911 3.67115 3.68116 3.68371 3.68992 Alpha virt. eigenvalues -- 3.69539 3.70679 3.71711 3.72083 3.72671 Alpha virt. eigenvalues -- 3.73681 3.74390 3.75740 3.75928 3.76293 Alpha virt. eigenvalues -- 3.76802 3.77558 3.78298 3.78669 3.79433 Alpha virt. eigenvalues -- 3.81130 3.82777 3.83367 3.84253 3.85268 Alpha virt. eigenvalues -- 3.85630 3.86133 3.87095 3.88609 3.89585 Alpha virt. eigenvalues -- 3.90041 3.91054 3.91860 3.93004 3.93139 Alpha virt. eigenvalues -- 3.94053 3.94981 3.96066 3.97234 3.97681 Alpha virt. eigenvalues -- 3.98466 3.99289 4.00937 4.01746 4.03531 Alpha virt. eigenvalues -- 4.04266 4.05900 4.05977 4.06060 4.07993 Alpha virt. eigenvalues -- 4.08021 4.08855 4.10589 4.11745 4.12770 Alpha virt. eigenvalues -- 4.13904 4.14101 4.14618 4.15331 4.18177 Alpha virt. eigenvalues -- 4.19388 4.20259 4.23612 4.26278 4.29530 Alpha virt. eigenvalues -- 4.30780 4.35060 4.36586 4.41208 4.43020 Alpha virt. eigenvalues -- 4.44997 4.48667 4.53377 4.57259 4.58686 Alpha virt. eigenvalues -- 4.67268 4.67484 4.69012 4.79951 4.80199 Alpha virt. eigenvalues -- 4.80882 4.81881 4.85021 4.85760 4.90237 Alpha virt. eigenvalues -- 4.92870 4.98128 4.99332 5.00583 5.00999 Alpha virt. eigenvalues -- 5.03809 5.04486 5.05588 5.06165 5.08442 Alpha virt. eigenvalues -- 5.09547 5.10211 5.11825 5.13332 5.16376 Alpha virt. eigenvalues -- 5.17434 5.18072 5.22841 5.23367 5.28680 Alpha virt. eigenvalues -- 5.31181 5.32731 5.35767 5.39517 5.43197 Alpha virt. eigenvalues -- 5.50120 5.51599 5.57882 5.65580 5.70818 Alpha virt. eigenvalues -- 5.72134 5.77482 5.93672 6.02523 6.50500 Alpha virt. eigenvalues -- 6.57799 6.61972 6.72082 6.89193 6.95019 Alpha virt. eigenvalues -- 6.95301 7.03772 7.10226 7.23785 7.42547 Alpha virt. eigenvalues -- 8.14583 8.16087 8.18939 8.19171 8.23682 Alpha virt. eigenvalues -- 8.23972 8.24553 8.24838 8.28549 8.30258 Alpha virt. eigenvalues -- 8.31546 8.31910 8.33093 8.35769 8.39113 Alpha virt. eigenvalues -- 8.39898 8.40136 8.40799 8.43061 8.43859 Alpha virt. eigenvalues -- 8.45348 8.46735 8.48472 8.51374 8.54595 Alpha virt. eigenvalues -- 8.55907 8.56670 8.61419 8.62819 8.63554 Alpha virt. eigenvalues -- 8.66007 8.67483 8.68651 8.71681 8.73499 Alpha virt. eigenvalues -- 8.74446 8.75820 8.81603 8.87074 8.91187 Alpha virt. eigenvalues -- 9.10491 9.15057 9.17193 9.23873 9.28672 Alpha virt. eigenvalues -- 9.29462 9.48745 9.54172 9.72757 9.74009 Alpha virt. eigenvalues -- 17.53928 17.94410 18.02774 23.74800 23.79432 Alpha virt. eigenvalues -- 23.92919 23.95099 24.01585 24.02657 24.06934 Alpha virt. eigenvalues -- 24.09121 24.09360 24.11369 24.14614 24.15607 Alpha virt. eigenvalues -- 24.16906 24.21405 24.24919 24.25755 24.25978 Alpha virt. eigenvalues -- 24.28179 24.32358 24.34630 24.38859 35.69538 Alpha virt. eigenvalues -- 35.71634 35.81464 35.83721 35.96225 50.22613 Alpha virt. eigenvalues -- 66.99778 67.02139 189.71316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.584337 -0.005061 0.000929 -0.008078 0.008425 0.000491 2 F -0.005061 9.269962 0.000139 0.000209 0.000924 0.000014 3 F 0.000929 0.000139 9.243014 -0.001859 0.000512 -0.004198 4 O -0.008078 0.000209 -0.001859 8.274903 0.089777 -0.000832 5 H 0.008425 0.000924 0.000512 0.089777 0.504614 0.003724 6 N 0.000491 0.000014 -0.004198 -0.000832 0.003724 6.924805 7 N 0.004428 0.000234 -0.016249 -0.001772 -0.008235 -0.013005 8 N 0.008216 0.000316 -0.000878 0.024207 -0.029295 0.010129 9 N -0.375712 0.000573 0.000647 0.010395 -0.000031 0.000015 10 N 0.000047 -0.000000 -0.000000 -0.000000 0.000000 0.000000 11 C 0.000280 -0.000347 -0.006922 0.031059 -0.040285 0.287741 12 C -0.004857 0.000228 0.006946 -0.041212 0.036431 0.192958 13 C -0.092523 0.004236 -0.021659 0.076129 -0.326965 -0.009042 14 C -0.602914 0.005539 0.067412 0.183919 -0.082278 0.024502 15 C -0.356734 -0.010034 0.108665 -0.094598 0.043105 0.034793 16 C -0.262912 -0.085024 0.018952 -0.100849 0.250436 0.012301 17 C 0.017417 0.340655 -0.000234 0.054463 0.120941 0.000134 18 C 0.076835 -0.191019 0.057597 0.006228 0.027765 0.001891 19 C 0.007531 -0.010566 -0.242458 0.007021 -0.035133 -0.018298 20 C 0.194471 -0.012304 0.179221 -0.004990 -0.033267 -0.006735 21 C 0.170915 -0.007756 -0.143829 0.027872 0.032227 -0.008084 22 C -0.307736 -0.008323 -0.025858 -0.106259 0.063026 -0.003476 23 C -2.927340 0.005566 -0.000586 0.033906 -0.003622 0.000033 24 C 2.125604 0.000290 -0.000848 0.012194 -0.006527 -0.000295 25 C 0.377058 0.000343 -0.000288 0.000773 -0.000437 -0.000001 26 C -0.262938 0.000016 -0.000011 -0.000361 -0.000269 -0.000001 27 C -0.054482 -0.000017 -0.000001 -0.000302 -0.000004 0.000000 28 C -0.037131 0.000012 0.000001 0.000035 -0.000027 -0.000000 29 C -0.056898 0.000022 0.000035 0.000028 -0.000094 0.000000 30 C 0.293914 0.000273 0.000352 -0.000743 -0.000426 -0.000000 31 C -0.015446 0.000000 -0.000000 0.000001 -0.000002 -0.000000 32 H 0.000328 -0.000125 -0.000607 0.002858 -0.007910 -0.023167 33 H 0.000126 0.000004 -0.000228 -0.002681 0.003810 -0.005189 34 H -0.024592 -0.032078 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-0.050001 -0.683849 0.309197 -0.122293 -0.080848 -0.256742 23 C -0.900727 0.289958 -0.238300 -0.047636 0.533917 -1.209635 24 C 0.919785 -0.227203 0.144430 -0.305234 0.112479 0.085036 25 C 6.698490 0.535363 -0.945777 0.177878 -0.723628 0.786051 26 C 0.535363 7.288545 -0.416392 0.475295 -0.533364 -0.010528 27 C -0.945777 -0.416392 8.191417 -0.133134 -0.906803 -0.421619 28 C 0.177878 0.475295 -0.133134 8.233189 0.272052 0.296091 29 C -0.723628 -0.533364 -0.906803 0.272052 8.093604 -0.735718 30 C 0.786051 -0.010528 -0.421619 0.296091 -0.735718 7.272750 31 C -1.118712 -0.361398 0.661650 -4.186794 0.168359 -0.305319 32 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000003 33 H -0.000027 -0.000009 -0.000002 0.000000 0.000000 0.000037 34 H -0.014401 -0.007076 -0.000038 -0.000201 0.003859 0.003804 35 H -0.001127 -0.000619 -0.000057 0.000056 0.000605 0.000836 36 H 0.014459 -0.003956 -0.000457 0.001871 -0.014165 0.023855 37 H -0.042595 -0.003146 -0.029072 0.004514 0.029829 -0.024142 38 H -0.029935 0.408300 -0.020014 -0.002106 -0.065239 0.034449 39 H 0.062827 -0.030607 0.272547 0.033449 0.037031 -0.023383 40 H 0.035792 -0.014396 0.039969 0.029438 0.277867 -0.034834 41 H -0.065762 -0.015840 -0.013063 -0.011683 0.033235 0.371616 42 H -0.000476 0.000587 0.000165 -0.000062 0.000140 -0.001634 43 H 0.000928 0.000116 0.000019 -0.000005 -0.000156 -0.000154 31 32 33 34 35 36 1 S -0.015446 0.000328 0.000126 -0.024592 -0.000899 0.144704 2 F 0.000000 -0.000125 0.000004 -0.032078 0.001557 -0.000095 3 F -0.000000 -0.000607 -0.000228 -0.001489 -0.000439 0.029591 4 O 0.000001 0.002858 -0.002681 -0.056371 0.000786 0.000539 5 H -0.000002 -0.007910 0.003810 -0.047566 0.000197 0.011539 6 N -0.000000 -0.023167 -0.005189 -0.000166 0.000079 -0.000176 7 N 0.000000 -0.072569 -0.004650 0.002022 0.000287 -0.005634 8 N -0.000000 0.038804 -0.083480 -0.009613 -0.000938 -0.006539 9 N -0.004665 -0.000032 -0.000036 0.000560 0.000498 -0.034726 10 N -0.200900 -0.000000 0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.411499 -0.020221 0.004641 0.000043 -0.006234 12 C -0.000000 -0.038481 0.417085 0.000934 -0.000474 0.019455 13 C -0.000082 -0.005925 -0.006523 0.134889 -0.002976 -0.033882 14 C -0.000217 0.016024 0.048597 0.523103 0.008928 -0.200052 15 C 0.000480 0.008959 0.017002 0.150467 0.030006 -0.130517 16 C 0.000508 -0.001504 0.012667 0.297384 0.052673 0.079114 17 C 0.000014 -0.003646 0.002843 -0.717878 -0.061298 0.056244 18 C -0.000170 -0.001506 0.004829 -0.134263 0.311929 0.042496 19 C -0.000039 -0.003564 -0.004616 0.136566 0.005144 0.063870 20 C -0.000054 -0.000722 -0.014694 0.045970 -0.124395 -0.079061 21 C 0.000991 0.003536 0.002929 -0.192330 -0.010493 0.225209 22 C -0.010024 0.000024 0.004894 -0.004194 0.001993 0.048899 23 C 0.027968 0.000063 -0.000153 0.046787 0.001405 -0.117597 24 C 0.054101 0.000065 0.000248 -0.099305 -0.005061 0.002183 25 C -1.118712 0.000006 -0.000027 -0.014401 -0.001127 0.014459 26 C -0.361398 0.000001 -0.000009 -0.007076 -0.000619 -0.003956 27 C 0.661650 0.000000 -0.000002 -0.000038 -0.000057 -0.000457 28 C -4.186794 0.000000 0.000000 -0.000201 0.000056 0.001871 29 C 0.168359 0.000000 0.000000 0.003859 0.000605 -0.014165 30 C -0.305319 0.000003 0.000037 0.003804 0.000836 0.023855 31 C 12.058691 0.000000 -0.000000 0.000023 0.000016 -0.000430 32 H 0.000000 0.570001 0.002024 0.000721 0.000027 -0.000425 33 H -0.000000 0.002024 0.545448 -0.000650 0.000061 0.006083 34 H 0.000023 0.000721 -0.000650 0.886925 0.001883 -0.012309 35 H 0.000016 0.000027 0.000061 0.001883 0.628751 0.001328 36 H -0.000430 -0.000425 0.006083 -0.012309 0.001328 0.785369 37 H 0.003602 -0.000005 0.000002 0.005333 0.000059 -0.002087 38 H 0.017679 0.000000 0.000000 -0.001560 -0.000003 0.001109 39 H -0.065658 -0.000000 -0.000000 0.000051 0.000000 -0.000067 40 H -0.040134 -0.000000 -0.000000 -0.000026 0.000012 0.000413 41 H 0.021444 0.000001 -0.000015 0.000399 -0.000371 -0.008669 42 H 0.000009 0.001598 -0.030843 0.007664 -0.000209 -0.053318 43 H -0.000002 0.000214 -0.000218 -0.006315 -0.000105 -0.011397 37 38 39 40 41 42 1 S -0.272695 0.036311 -0.000372 0.000183 0.004052 -0.012579 2 F 0.000097 0.000011 -0.000000 -0.000001 0.000011 0.000017 3 F -0.000003 0.000000 -0.000000 -0.000001 0.000023 -0.037639 4 O 0.001182 0.000059 -0.000001 0.000004 -0.000387 0.017134 5 H 0.000710 0.000019 -0.000000 0.000003 -0.000185 -0.016418 6 N 0.000002 -0.000000 0.000000 0.000000 -0.000001 -0.002620 7 N -0.000031 -0.000006 0.000000 -0.000000 0.000046 0.007396 8 N -0.000049 0.000005 -0.000000 -0.000000 0.000022 0.023983 9 N 0.022055 0.002082 -0.000272 0.001473 -0.038063 0.005997 10 N -0.000012 0.000014 -0.003791 -0.003419 -0.000275 -0.000000 11 C -0.000018 -0.000000 0.000000 -0.000000 0.000020 0.018598 12 C -0.000021 0.000004 -0.000000 -0.000000 -0.000063 -0.020495 13 C -0.002722 -0.000457 0.000016 -0.000058 0.003593 0.507680 14 C 0.004786 -0.008046 0.000300 0.000573 0.003438 -0.105761 15 C 0.007471 -0.002660 0.000138 0.000145 -0.005968 -0.092329 16 C 0.005469 0.001753 -0.000093 0.000112 -0.009153 -0.126688 17 C -0.011736 0.002703 -0.000095 0.000161 -0.004011 -0.030558 18 C -0.000626 0.000294 -0.000009 0.000085 -0.001701 -0.002304 19 C 0.000470 -0.000124 0.000001 -0.000006 -0.002074 0.000355 20 C 0.001340 -0.000704 0.000038 -0.000187 0.010873 0.197419 21 C 0.009401 -0.003189 0.000435 0.000831 -0.001768 -0.017479 22 C 0.071432 -0.034112 0.002585 0.007835 -0.009011 -0.068886 23 C 0.595613 -0.076223 0.012157 0.000761 -0.017382 0.007074 24 C -0.242424 0.086172 -0.005564 -0.008319 0.063989 -0.004253 25 C -0.042595 -0.029935 0.062827 0.035792 -0.065762 -0.000476 26 C -0.003146 0.408300 -0.030607 -0.014396 -0.015840 0.000587 27 C -0.029072 -0.020014 0.272547 0.039969 -0.013063 0.000165 28 C 0.004514 -0.002106 0.033449 0.029438 -0.011683 -0.000062 29 C 0.029829 -0.065239 0.037031 0.277867 0.033235 0.000140 30 C -0.024142 0.034449 -0.023383 -0.034834 0.371616 -0.001634 31 C 0.003602 0.017679 -0.065658 -0.040134 0.021444 0.000009 32 H -0.000005 0.000000 -0.000000 -0.000000 0.000001 0.001598 33 H 0.000002 0.000000 -0.000000 -0.000000 -0.000015 -0.030843 34 H 0.005333 -0.001560 0.000051 -0.000026 0.000399 0.007664 35 H 0.000059 -0.000003 0.000000 0.000012 -0.000371 -0.000209 36 H -0.002087 0.001109 -0.000067 0.000413 -0.008669 -0.053318 37 H 0.771712 -0.056326 0.003330 -0.000151 -0.002493 -0.000082 38 H -0.056326 0.591940 -0.007196 0.001304 -0.002152 -0.000016 39 H 0.003330 -0.007196 0.515098 -0.001655 0.001043 0.000001 40 H -0.000151 0.001304 -0.001655 0.516392 -0.010528 -0.000001 41 H -0.002493 -0.002152 0.001043 -0.010528 0.572491 0.000375 42 H -0.000082 -0.000016 0.000001 -0.000001 0.000375 0.630973 43 H 0.000067 -0.000001 -0.000000 -0.000005 0.000207 -0.009160 43 1 S 0.002603 2 F -0.000021 3 F -0.003940 4 O 0.017780 5 H -0.006825 6 N 0.002239 7 N -0.008605 8 N -0.035376 9 N -0.003715 10 N -0.000000 11 C 0.010578 12 C -0.037897 13 C 0.358930 14 C -0.080026 15 C -0.068892 16 C -0.001760 17 C 0.008495 18 C 0.001333 19 C -0.037161 20 C 0.014287 21 C 0.090675 22 C 0.033375 23 C -0.001340 24 C 0.006021 25 C 0.000928 26 C 0.000116 27 C 0.000019 28 C -0.000005 29 C -0.000156 30 C -0.000154 31 C -0.000002 32 H 0.000214 33 H -0.000218 34 H -0.006315 35 H -0.000105 36 H -0.011397 37 H 0.000067 38 H -0.000001 39 H -0.000000 40 H -0.000005 41 H 0.000207 42 H -0.009160 43 H 0.514131 Mulliken charges: 1 1 S -0.377305 2 F -0.268479 3 F -0.203812 4 O -0.452166 5 H 0.447611 6 N -0.400563 7 N -0.195882 8 N 0.388380 9 N -0.060795 10 N -0.320237 11 C 0.128631 12 C 0.095041 13 C -0.301512 14 C -0.251541 15 C 0.583388 16 C -0.011166 17 C -0.116200 18 C 0.250576 19 C -0.221256 20 C -0.202394 21 C -0.481745 22 C 0.486794 23 C 0.385924 24 C -0.337468 25 C 0.715030 26 C -0.285429 27 C -0.426897 28 C 0.773368 29 C -0.535424 30 C -0.007537 31 C -0.705489 32 H 0.103433 33 H 0.105547 34 H 0.108437 35 H 0.160304 36 H 0.163461 37 H 0.151961 38 H 0.125860 39 H 0.197715 40 H 0.200369 41 H 0.133741 42 H 0.206646 43 H 0.251077 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.377305 2 F -0.268479 3 F -0.203812 4 O -0.004555 6 N -0.400563 7 N -0.195882 8 N 0.388380 9 N -0.060795 10 N -0.320237 11 C 0.232063 12 C 0.200589 13 C 0.156211 14 C -0.251541 15 C 0.583388 16 C 0.097271 17 C -0.116200 18 C 0.410880 19 C -0.221256 20 C -0.202394 21 C -0.318284 22 C 0.486794 23 C 0.537885 24 C -0.337468 25 C 0.715030 26 C -0.159569 27 C -0.229182 28 C 0.773368 29 C -0.335054 30 C 0.126204 31 C -0.705489 Electronic spatial extent (au): = 99998.1630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4220 Y= -6.0599 Z= -2.4523 Tot= 7.3788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.2770 YY= -269.6084 ZZ= -304.2703 XY= 25.3491 XZ= 35.8578 YZ= -75.5207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 84.4416 YY= -24.8899 ZZ= -59.5517 XY= 25.3491 XZ= 35.8578 YZ= -75.5207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -961.1281 YYY= -5138.3340 ZZZ= -6524.6690 XYY= -193.4392 XXY= -1201.6724 XXZ= -1083.5692 XZZ= -108.9549 YZZ= -3086.7930 YYZ= -2230.3525 XYZ= 325.6745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7452.1531 YYYY= -75691.1227 ZZZZ= -121853.5438 XXXY= -6851.9014 XXXZ= -3819.5013 YYYX= -7032.6664 YYYZ= -39488.4706 ZZZX= -2237.4489 ZZZY= -61382.1562 XXYY= -10780.9918 XXZZ= -12361.0112 YYZZ= -41224.9547 XXYZ= -8222.5462 YYXZ= 1202.0753 ZZXY= 63.6667 N-N= 2.866444450428D+03 E-N=-9.844651378864D+03 KE= 1.749090250866D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X TD-FC\6-311++G(2d,3p)\C21 H13F2N5O1S1\JACOL\28-Jun-2023\0\\# M062X/6-311++G(2d,3p) TD=(NStates=1 0) nosymm scrf=(cpcm, solvent=dmso)\\isavuconazole_2113413_M06L_dmso_U V\\0,1\S,0,1.650124,5.299764,7.298196\F,0,-1.111858,7.917953,3.843833\ F,0,3.887723,9.620669,3.884545\O,0,3.116518,5.624344,4.904081\H,0,3.25 7944,5.387614,3.965825\N,0,5.254421,7.459187,0.949594\N,0,4.34854,6.05 4714,2.457374\N,0,4.950739,7.089759,3.081515\N,0,2.05466,7.542655,8.47 9382\N,0,-0.392258,9.414669,15.445607\C,0,4.553898,6.322177,1.180311\C ,0,5.482366,7.916313,2.16922\C,0,4.93991,7.174363,4.533965\C,0,3.54056 1,6.927004,5.063467\C,0,2.419489,8.004863,4.92785\C,0,1.063911,7.50775 8,4.596312\C,0,0.116928,8.357743,4.155665\C,0,0.344505,9.789186,4.2564 16\C,0,1.631883,10.178959,4.202541\C,0,2.657823,9.343919,4.365572\C,0, 3.07635,7.577668,6.296832\C,0,2.297613,6.917408,7.365304\C,0,1.011813, 5.521548,8.873394\C,0,1.324831,6.7647,9.351568\C,0,0.953556,7.318422,1 0.667577\C,0,0.29093,6.53794,11.624551\C,0,-0.058384,7.072184,12.85439 6\C,0,0.257151,8.405394,13.143702\C,0,0.921903,9.194858,12.19919\C,0,1 .265562,8.649868,10.971082\C,0,-0.10261,8.964397,14.418761\H,0,4.18532 2,5.675219,0.397518\H,0,6.010402,8.81998,2.437112\H,0,0.835402,6.45692 ,4.724388\H,0,-0.487557,10.424776,4.554307\H,0,3.703289,8.372089,6.689 462\H,0,0.44918,4.732143,9.349778\H,0,0.047453,5.502183,11.414787\H,0, -0.570717,6.464703,13.591745\H,0,1.163901,10.22622,12.430002\H,0,1.779 842,9.251888,10.231644\H,0,5.326263,8.149337,4.819923\H,0,5.585677,6.3 92539,4.942709\\Version=ES64L-G16RevA.03\HF=-1754.6633651\RMSD=4.434e- 09\PG=C01 [X(C21H13F2N5O1S1)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 1 days 4 hours 26 minutes 28.6 seconds. Elapsed time: 0 days 7 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 10:32:04 2023.