Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_methanol_UV.com Output=isavuconazole_2113413_CAM_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-30251.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= 30253. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 5-Apr-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_CAM_methanol_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =methanol) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=3,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------------------------- isavuconazole_2113413_CAM_methanol_UV ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.73244 5.27644 7.31877 F -1.1244 7.87868 3.77175 F 3.83392 9.7184 3.96007 O 3.13908 5.67752 4.87759 H 3.37642 5.42972 3.95798 N 5.31916 7.40607 0.96967 N 4.49551 6.00171 2.51928 N 4.99723 7.11301 3.11025 N 2.01684 7.54759 8.47176 N -0.44767 9.37395 15.43795 C 4.7089 6.22769 1.23737 C 5.47851 7.93621 2.1694 C 4.93397 7.26025 4.55504 C 3.53028 6.98746 5.05917 C 2.38073 8.04458 4.92032 C 1.04445 7.52039 4.56618 C 0.09068 8.34802 4.10543 C 0.2833 9.77857 4.19412 C 1.55878 10.21751 4.18269 C 2.58953 9.39596 4.38407 C 3.03932 7.61532 6.29126 C 2.2902 6.92805 7.3631 C 1.08956 5.48229 8.89531 C 1.33299 6.74373 9.35724 C 0.94255 7.29353 10.6686 C 0.2469 6.52231 11.60653 C -0.11278 7.05195 12.83277 C 0.22132 8.37406 13.14295 C 0.91599 9.15476 12.21514 C 1.27055 8.61437 10.99101 C -0.14892 8.92736 14.41269 H 4.41427 5.51837 0.47728 H 5.92516 8.89222 2.39902 H 0.8376 6.46676 4.69418 H -0.57936 10.39877 4.43147 H 3.64632 8.42049 6.6912 H 0.57983 4.66749 9.38691 H -0.01983 5.49601 11.38326 H -0.65147 6.44641 13.5522 H 1.17476 10.17938 12.45583 H 1.80858 9.21273 10.2669 H 5.27848 8.25697 4.81077 H 5.59532 6.52293 5.01655 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732444 5.276440 7.318766 2 9 0 -1.124403 7.878678 3.771746 3 9 0 3.833921 9.718404 3.960068 4 8 0 3.139082 5.677524 4.877586 5 1 0 3.376424 5.429723 3.957983 6 7 0 5.319163 7.406067 0.969669 7 7 0 4.495508 6.001710 2.519275 8 7 0 4.997233 7.113005 3.110251 9 7 0 2.016838 7.547589 8.471756 10 7 0 -0.447666 9.373954 15.437953 11 6 0 4.708895 6.227694 1.237368 12 6 0 5.478514 7.936212 2.169399 13 6 0 4.933968 7.260255 4.555042 14 6 0 3.530276 6.987457 5.059167 15 6 0 2.380726 8.044582 4.920321 16 6 0 1.044454 7.520385 4.566176 17 6 0 0.090675 8.348016 4.105431 18 6 0 0.283296 9.778573 4.194115 19 6 0 1.558782 10.217513 4.182691 20 6 0 2.589530 9.395961 4.384066 21 6 0 3.039319 7.615323 6.291256 22 6 0 2.290196 6.928050 7.363104 23 6 0 1.089559 5.482293 8.895305 24 6 0 1.332988 6.743730 9.357239 25 6 0 0.942550 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606533 27 6 0 -0.112780 7.051949 12.832768 28 6 0 0.221319 8.374062 13.142951 29 6 0 0.915994 9.154758 12.215142 30 6 0 1.270552 8.614371 10.991012 31 6 0 -0.148922 8.927355 14.412695 32 1 0 4.414272 5.518370 0.477284 33 1 0 5.925157 8.892216 2.399021 34 1 0 0.837597 6.466760 4.694178 35 1 0 -0.579360 10.398772 4.431475 36 1 0 3.646317 8.420493 6.691195 37 1 0 0.579834 4.667493 9.386908 38 1 0 -0.019827 5.496005 11.383255 39 1 0 -0.651473 6.446413 13.552197 40 1 0 1.174762 10.179377 12.455828 41 1 0 1.808583 9.212726 10.266900 42 1 0 5.278480 8.256969 4.810772 43 1 0 5.595318 6.522929 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313014 0.981533 0.000000 6 N 7.596769 7.042339 4.061445 4.797127 4.075560 7 N 5.585307 6.055996 4.040717 2.739821 1.910340 8 N 5.634130 6.204696 2.977178 2.938844 2.485781 9 N 2.562886 5.662783 5.326308 4.204121 5.167976 10 N 9.352203 11.781095 12.255304 11.749456 12.726757 11 C 6.837218 6.570859 4.512619 4.002273 3.132728 12 C 6.900972 6.794802 3.014530 4.231890 3.728311 13 C 4.671557 6.140021 2.758005 2.414682 2.476544 14 C 3.356422 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958884 16 C 3.617371 2.337399 3.602746 2.807237 3.190431 17 C 4.738724 1.344633 3.988858 4.125595 4.397081 18 C 5.668569 2.402002 3.558839 5.043932 5.341881 19 C 5.854855 3.583086 2.339856 4.857132 5.126134 20 C 5.130060 4.058372 1.353607 3.791087 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743809 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074137 7.059230 4.514502 5.441476 24 C 2.543202 6.206820 6.650775 4.946318 5.920660 25 C 3.989234 7.223664 7.697043 6.400945 7.377664 26 C 4.705738 8.068711 9.030511 7.372726 8.335944 27 C 6.079597 9.154725 10.070315 8.703366 9.673054 28 C 6.767562 9.480288 9.959091 9.170655 10.148274 29 C 6.299400 8.779666 8.773724 8.418611 9.386707 30 C 4.984026 7.641653 7.564650 7.034945 8.002511 31 C 8.197106 10.736903 11.213662 10.596729 11.574217 32 H 7.352320 6.863050 5.486973 4.584114 3.633215 33 H 7.406522 7.253132 2.737284 4.923387 4.573320 34 H 3.017627 2.587245 4.482194 2.439952 2.839555 35 H 6.318162 2.661426 4.490231 6.026277 6.368977 36 H 3.733875 5.619298 3.029657 3.327213 4.060541 37 H 2.444696 6.689258 8.096380 5.282414 6.154278 38 H 4.431561 8.051850 9.369297 7.234320 8.165389 39 H 6.775512 9.896073 11.083033 9.497809 10.454978 40 H 7.123146 9.273223 8.914121 9.030780 9.980977 41 H 4.918500 7.250456 6.643330 6.581230 7.521414 42 H 5.267633 6.497660 2.224014 3.351869 3.512604 43 H 4.666448 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699049 14.237248 13.664957 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339591 7.200967 14.602782 13 C 3.608952 2.433214 1.453653 4.892122 12.323452 14 C 4.483229 2.890402 2.442539 3.774918 11.368315 15 C 4.964853 3.796136 3.315162 3.604457 10.972129 16 C 5.587582 4.290216 4.232037 4.024901 11.129136 17 C 6.169065 5.236754 5.156544 4.838965 11.391594 18 C 6.433179 5.900213 5.522791 5.126468 11.274835 19 C 5.689306 5.400399 4.755107 5.072907 11.463784 20 C 4.802987 4.316380 3.554086 4.522573 11.463571 21 C 5.793165 4.353398 3.768892 2.409281 9.945547 22 C 7.090779 5.402239 5.044702 1.299101 8.870260 23 C 9.187283 7.247347 7.169099 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579144 2.458612 5.385868 26 C 11.817432 10.044895 9.751992 3.743085 4.826393 27 C 13.052376 11.344931 10.983774 4.878459 3.505830 28 C 13.233058 11.694411 11.182785 5.072180 2.591208 29 C 12.202724 10.805761 10.184513 4.219928 3.506298 30 C 10.875595 9.433804 8.845826 2.835775 4.827476 31 C 14.592094 13.098991 12.550698 6.472173 1.157520 32 H 2.150505 2.099987 3.132925 8.589354 16.196468 33 H 2.149166 3.226977 2.128963 7.345821 14.520974 34 H 5.902432 4.280980 4.497669 4.102304 11.204123 35 H 7.465451 6.981758 6.606080 5.585102 11.054870 36 H 6.046762 4.896586 4.044460 2.566624 9.704409 37 H 10.040465 8.017295 8.055456 3.346257 7.734447 38 H 11.857315 9.960629 9.809596 4.102905 5.626910 39 H 13.960281 12.182551 11.890604 5.843231 3.488282 40 H 12.521947 11.278978 10.552428 4.848529 3.489133 41 H 10.100826 8.806582 8.111346 2.457355 5.644151 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151317 2.778062 2.083235 5.078770 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538649 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695857 1.567883 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835196 5.739914 4.984261 3.819894 2.449582 18 C 6.398205 5.872313 5.301032 4.368240 2.816614 19 C 5.875100 4.962054 4.502877 3.884361 2.437482 20 C 4.942806 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024529 4.833312 4.740908 25 C 10.211246 9.655282 7.301242 6.185125 5.972869 26 C 11.292287 10.882479 8.499215 7.339271 7.181639 27 C 12.584961 12.072776 9.697103 8.585155 8.355221 28 C 12.903028 12.175740 9.859098 8.844175 8.507834 29 C 11.977701 11.100378 8.854964 7.920836 7.522788 30 C 10.613765 9.797331 7.528344 6.552861 6.197615 31 C 14.299503 13.511058 11.215539 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892169 5.500694 33 H 3.150938 1.079889 2.879962 4.054619 4.431527 34 H 5.195540 5.483786 4.174835 2.766742 2.218538 35 H 7.454251 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268138 9.315258 7.001987 5.728585 5.882035 38 H 11.217629 11.003704 8.618420 7.404171 7.350334 39 H 13.432662 13.014005 10.621125 9.482158 9.287500 40 H 12.408051 11.373860 9.223628 8.393295 7.924365 41 H 9.942569 8.981503 6.797462 5.919166 5.502528 42 H 4.148687 2.668286 1.085138 2.174759 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446188 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118580 4.179310 4.711223 4.633634 3.880058 23 C 4.785103 5.670364 6.419445 6.697105 6.157758 24 C 4.862173 5.630148 6.080294 6.236513 5.774572 25 C 6.107491 6.701705 6.966279 7.141181 6.828481 26 C 7.155338 7.721667 8.096203 8.395771 8.118484 27 C 8.360333 8.825395 9.067397 9.361557 9.174826 28 C 8.658371 9.038502 9.058596 9.245181 9.130759 29 C 7.822682 8.191422 8.070088 8.127908 8.011532 30 C 6.521230 6.991014 6.966193 7.000455 6.782501 31 C 10.017866 10.326313 10.263078 10.451495 10.406350 32 H 5.664166 6.313782 7.002080 6.630672 5.798995 33 H 5.513596 6.103210 5.986534 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718673 37 H 5.620883 6.455968 7.292199 7.671045 7.171173 38 H 7.190506 7.817474 8.373530 8.754014 8.426568 39 H 9.207506 9.664795 9.977514 10.338959 10.161622 40 H 8.326694 8.617323 8.319330 8.282133 8.232172 41 H 5.995512 6.454660 6.286923 6.171677 5.937271 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406025 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772885 2.484434 1.398626 31 C 8.822929 7.722904 6.621471 5.702799 4.228348 32 H 6.331665 7.342575 9.050862 9.478893 10.911783 33 H 5.010789 6.458561 8.787052 8.609344 9.786120 34 H 2.952530 3.073434 4.322283 4.697474 6.032272 35 H 4.929626 5.373519 6.847104 6.424917 7.131654 36 H 1.084756 2.125538 4.475280 3.907789 4.939653 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307007 4.852687 2.724118 2.737091 2.160554 39 H 8.228582 6.869517 5.064323 4.650178 3.402005 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351372 43 H 3.057995 4.073607 6.035688 6.087512 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383308 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783497 2.421083 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384277 0.000000 31 C 3.716915 2.452473 1.433688 2.452549 3.717631 32 H 11.926233 13.247794 13.643861 12.776485 11.402047 33 H 11.074172 12.194521 12.175150 11.023469 9.775728 34 H 6.937770 8.214762 8.683281 7.987264 6.667068 35 H 8.197018 9.055421 8.979440 8.023037 7.045125 36 H 6.270538 7.329573 7.304651 6.205465 4.916327 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083653 2.128542 3.381995 3.867075 3.397520 39 H 2.144400 1.083717 2.155244 3.402911 3.867026 40 H 3.867344 3.403036 2.154148 1.083852 2.145718 41 H 3.387002 3.865782 3.390344 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640718 7.374726 43 H 8.487251 9.693066 9.916903 8.980108 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073595 5.610191 6.085544 0.000000 35 H 10.098272 8.024357 6.979206 4.187780 0.000000 36 H 8.618719 6.901070 4.882458 3.961573 5.184233 37 H 6.628427 9.736956 9.759679 5.032447 7.664699 38 H 4.579119 11.772932 11.295731 6.813317 8.525107 39 H 2.673591 14.052629 13.176773 8.982330 9.940519 40 H 2.673766 13.255374 11.196535 8.610483 8.216771 41 H 4.593569 10.783064 8.885518 6.287955 6.415697 42 H 11.050024 5.198644 2.576485 4.789560 6.248638 43 H 11.272316 4.796763 3.545951 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514081 6.336645 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476806 8.882146 10.717041 8.887240 43 H 3.194338 6.906357 8.550987 10.577596 9.394349 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010032 1.774718 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): 0.3201957 0.0637637 0.0616370 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 2859.3976496897 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.07D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3103 2921. Error on total polarization charges = 0.02400 SCF Done: E(RCAM-B3LYP) = -1754.54806498 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0028 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 0.16841650D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2477. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3103 2921. 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 17 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 5 New state 9 was old state 10 New state 10 was old state 9 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 7 New state 9 was old state 10 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 134 NMult 120 NNew 14 Iteration 7 Dimension 146 NMult 134 NNew 12 Iteration 8 Dimension 152 NMult 146 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 0.0689 -0.9395 0.5968 1.2436 0.0777 2 0.3880 0.5743 -0.2768 0.5569 0.0475 3 0.1974 -0.7058 0.9625 1.4635 0.1450 4 -0.4350 1.0168 2.3344 6.6726 0.7257 5 1.0754 -0.7449 -0.2332 1.7657 0.2048 6 0.0361 0.3759 -0.5173 0.4103 0.0491 7 -0.0762 -0.1253 1.0552 1.1350 0.1425 8 -0.3114 0.2153 0.9228 0.9948 0.1280 9 0.0552 -0.0374 0.1302 0.0214 0.0028 10 0.1544 -0.1150 -0.6449 0.4530 0.0598 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0066 0.0878 -0.0563 0.0109 0.0778 2 -0.0495 -0.0742 0.0353 0.0092 0.0480 3 -0.0295 0.1053 -0.1427 0.0323 0.1449 4 0.0707 -0.1659 -0.3803 0.1772 0.7240 5 -0.1870 0.1296 0.0399 0.0534 0.2045 6 -0.0061 -0.0672 0.0925 0.0131 0.0487 7 0.0147 0.0248 -0.1989 0.0404 0.1431 8 0.0603 -0.0408 -0.1780 0.0370 0.1278 9 -0.0104 0.0068 -0.0254 0.0008 0.0027 10 -0.0305 0.0231 0.1275 0.0177 0.0597 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6912 0.3048 0.1894 2 0.8033 -0.3592 1.3636 3 -3.2102 0.7463 1.2419 4 -1.7918 2.4657 -1.1888 5 -1.3562 -2.0628 3.5187 6 2.0628 -0.6652 -0.4419 7 -2.0725 1.2765 0.9470 8 -1.8768 1.5397 -1.9727 9 0.0301 0.2318 0.0302 10 1.5773 -1.3150 0.0667 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1792 3.1100 -1.4925 0.2021 -0.1874 -0.1523 2 -0.3063 -2.4512 0.9071 -1.1374 -0.2845 0.0037 3 -0.0952 2.8880 -3.8752 -0.2380 -0.4667 -0.9679 4 0.1768 -4.2852 -15.4382 0.7402 1.1859 -8.9800 5 -1.3761 3.9726 1.9782 -2.4901 -1.6752 1.7685 6 0.0874 -1.9712 3.3889 -0.2152 -0.3516 0.3955 7 0.2057 0.5489 -6.7099 0.3213 -0.1521 -3.3111 8 0.7637 -1.7479 -5.2911 0.7514 0.2445 -3.5062 9 -0.0751 0.3332 -0.8158 -0.1556 -0.0471 -0.1277 10 -0.1863 0.4149 4.3247 -0.1582 -0.2969 1.7386 <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 80.0473 48.3174 77.0070 68.4572 81.34 2 37.3750 133.3898 22.4476 64.4041 77.03 3 -36.9482 -209.3616 227.2855 -6.3414 90.36 4 -90.4741 -59.6113 -212.3296 -120.8050 93.48 5 -18.6233 330.9118 202.9719 171.7535 82.67 6 -78.1511 -70.9609 114.5778 -11.5114 91.98 7 -407.4501 -382.8009 86.5811 -234.5566 110.91 8 301.6609 294.3945 46.5489 214.2014 73.06 9 9.2099 -6.7005 -0.7003 0.6030 85.70 10 -62.9055 -129.1677 -57.8548 -83.3093 104.82 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 82.4366 202.5087 -79.9203 68.3417 2 -220.3805 145.8734 266.9282 64.1404 3 448.0350 372.4674 -845.2798 -8.2591 4 -551.2356 -1773.0086 1962.3899 -120.6181 5 1031.3506 -1086.5884 580.2523 175.0048 6 -52.7216 176.8454 -161.6757 -12.5173 7 -111.7068 113.0606 -706.6761 -235.1074 8 -413.2737 -234.4038 1287.2758 213.1994 9 -1.1751 6.1287 -2.7781 0.7251 10 -172.2684 -106.9439 30.4372 -82.9250 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0005 -0.0825 -0.0336 0.1166 0.0777 2 -0.0192 -0.0426 -0.0098 0.0716 0.0477 3 -0.0058 -0.0743 -0.1373 0.2174 0.1450 4 -0.0307 -0.1687 -0.8878 1.0872 0.7248 5 -0.2011 -0.0965 -0.0093 0.3069 0.2046 6 -0.0002 -0.0253 -0.0478 0.0733 0.0489 7 -0.0011 -0.0031 -0.2099 0.2141 0.1428 8 -0.0188 -0.0088 -0.1643 0.1918 0.1279 9 -0.0006 -0.0003 -0.0033 0.0041 0.0028 10 -0.0047 -0.0027 -0.0822 0.0896 0.0597 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.5490 eV 486.40 nm f=0.0777 =0.000 106 ->109 0.17798 107 ->109 -0.39542 108 ->109 0.54553 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.45439042 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 3.4791 eV 356.37 nm f=0.0475 =0.000 106 ->109 0.65736 107 ->109 0.19752 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.0435 eV 306.63 nm f=0.1450 =0.000 104 ->109 0.22304 106 ->109 -0.13400 107 ->109 0.47516 108 ->109 0.40828 108 ->111 0.10391 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4390 eV 279.31 nm f=0.7257 =0.000 107 ->110 0.41913 108 ->110 0.54107 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.7334 eV 261.94 nm f=0.2048 =0.000 100 ->109 0.20788 102 ->109 -0.30269 103 ->109 -0.22865 104 ->109 0.43309 107 ->109 -0.16612 108 ->111 -0.14365 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.8836 eV 253.88 nm f=0.0491 =0.000 105 ->110 0.45329 107 ->111 -0.24161 107 ->113 0.18079 108 ->111 -0.32539 108 ->113 0.14277 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1230 eV 242.02 nm f=0.1425 =0.000 105 ->110 0.26825 107 ->109 -0.10116 108 ->111 0.45405 108 ->113 0.25929 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2505 eV 236.14 nm f=0.1280 =0.000 97 ->109 -0.11523 102 ->109 0.20298 103 ->109 0.10044 107 ->110 0.11962 107 ->111 0.12160 107 ->112 -0.10882 107 ->116 -0.11959 107 ->117 0.13966 107 ->120 -0.17831 107 ->122 -0.12781 108 ->111 0.13654 108 ->112 0.14462 108 ->116 0.16697 108 ->117 -0.16470 108 ->120 0.23084 108 ->121 -0.10043 108 ->122 0.14965 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3113 eV 233.43 nm f=0.0028 =0.000 100 ->109 0.17964 101 ->109 0.31368 101 ->110 -0.10883 101 ->111 0.23035 101 ->113 0.11485 102 ->109 0.27588 102 ->111 0.13929 103 ->109 0.20925 104 ->109 0.19205 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3872 eV 230.14 nm f=0.0598 =0.000 101 ->109 0.29894 101 ->110 -0.12213 101 ->111 0.17459 102 ->109 -0.18398 103 ->109 -0.18135 104 ->109 -0.23593 104 ->110 0.11998 105 ->109 0.12392 107 ->110 -0.21411 107 ->111 0.21153 107 ->113 0.11557 108 ->110 0.15539 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97099 -24.78758 -24.78082 -19.23093 -14.49635 Alpha occ. eigenvalues -- -14.43619 -14.40489 -14.40157 -14.39788 -10.36614 Alpha occ. eigenvalues -- -10.36534 -10.35152 -10.33826 -10.33132 -10.31946 Alpha occ. eigenvalues -- -10.31687 -10.31335 -10.31048 -10.30453 -10.30151 Alpha occ. eigenvalues -- -10.30036 -10.29462 -10.28920 -10.28665 -10.28125 Alpha occ. eigenvalues -- -10.27742 -10.27677 -10.26903 -10.26502 -10.24314 Alpha occ. eigenvalues -- -8.05893 -6.02273 -6.01874 -6.01605 -1.33316 Alpha occ. eigenvalues -- -1.32774 -1.19500 -1.16109 -1.07539 -1.01420 Alpha occ. eigenvalues -- -1.01071 -1.00279 -0.97431 -0.95406 -0.94235 Alpha occ. eigenvalues -- -0.90128 -0.89825 -0.85669 -0.85628 -0.84873 Alpha occ. eigenvalues -- -0.84183 -0.81127 -0.75090 -0.73461 -0.72900 Alpha occ. eigenvalues -- -0.71658 -0.71154 -0.70842 -0.69698 -0.66604 Alpha occ. eigenvalues -- -0.65477 -0.64519 -0.64462 -0.63929 -0.62088 Alpha occ. eigenvalues -- -0.61949 -0.60339 -0.59930 -0.57834 -0.57280 Alpha occ. eigenvalues -- -0.57066 -0.56021 -0.55743 -0.54641 -0.54312 Alpha occ. eigenvalues -- -0.53391 -0.52907 -0.51981 -0.51710 -0.51642 Alpha occ. eigenvalues -- -0.51278 -0.50156 -0.49711 -0.48811 -0.48582 Alpha occ. eigenvalues -- -0.47991 -0.47330 -0.46406 -0.45887 -0.45566 Alpha occ. eigenvalues -- -0.44880 -0.44299 -0.43393 -0.43222 -0.41487 Alpha occ. eigenvalues -- -0.40899 -0.40230 -0.37706 -0.37415 -0.36654 Alpha occ. eigenvalues -- -0.36378 -0.35654 -0.35148 -0.34442 -0.33610 Alpha occ. eigenvalues -- -0.32267 -0.29774 -0.28321 Alpha virt. eigenvalues -- -0.07428 -0.03649 -0.00404 0.01112 0.01611 Alpha virt. eigenvalues -- 0.01834 0.02341 0.02525 0.02684 0.03072 Alpha virt. eigenvalues -- 0.03486 0.04101 0.04359 0.04550 0.04719 Alpha virt. eigenvalues -- 0.05121 0.05499 0.05764 0.06003 0.06352 Alpha virt. eigenvalues -- 0.06481 0.06540 0.06730 0.07249 0.07591 Alpha virt. eigenvalues -- 0.07694 0.08052 0.08359 0.08600 0.08759 Alpha virt. eigenvalues -- 0.08928 0.09412 0.09610 0.09983 0.10249 Alpha virt. eigenvalues -- 0.10823 0.10928 0.11207 0.11296 0.11499 Alpha virt. eigenvalues -- 0.12087 0.12445 0.12601 0.12873 0.13022 Alpha virt. eigenvalues -- 0.13198 0.13394 0.13527 0.13660 0.13741 Alpha virt. eigenvalues -- 0.14173 0.14389 0.14601 0.14678 0.15047 Alpha virt. eigenvalues -- 0.15442 0.15581 0.15650 0.15934 0.16068 Alpha virt. eigenvalues -- 0.16389 0.16675 0.16797 0.17075 0.17178 Alpha virt. eigenvalues -- 0.17443 0.17580 0.17654 0.17988 0.18239 Alpha virt. eigenvalues -- 0.18602 0.18762 0.19010 0.19250 0.19434 Alpha virt. eigenvalues -- 0.19653 0.19810 0.20259 0.20528 0.20759 Alpha virt. eigenvalues -- 0.20868 0.21107 0.21216 0.21856 0.22029 Alpha virt. eigenvalues -- 0.22335 0.22600 0.22676 0.23210 0.23507 Alpha virt. eigenvalues -- 0.23779 0.24044 0.24321 0.24436 0.24682 Alpha virt. eigenvalues -- 0.24816 0.25180 0.25356 0.25600 0.25883 Alpha virt. eigenvalues -- 0.26234 0.26243 0.26466 0.26582 0.26948 Alpha virt. eigenvalues -- 0.26980 0.27679 0.27824 0.28107 0.28184 Alpha virt. eigenvalues -- 0.28535 0.28716 0.29300 0.29463 0.29679 Alpha virt. eigenvalues -- 0.29769 0.30188 0.30310 0.30581 0.30653 Alpha virt. eigenvalues -- 0.30794 0.31064 0.31386 0.31447 0.31596 Alpha virt. eigenvalues -- 0.31764 0.32206 0.32585 0.32945 0.32951 Alpha virt. eigenvalues -- 0.33119 0.33408 0.33815 0.33997 0.34140 Alpha virt. eigenvalues -- 0.34410 0.34713 0.34803 0.35110 0.35346 Alpha virt. eigenvalues -- 0.35712 0.35991 0.36425 0.36716 0.36901 Alpha virt. eigenvalues -- 0.37200 0.37443 0.37741 0.37822 0.38365 Alpha virt. eigenvalues -- 0.38763 0.39139 0.39280 0.39601 0.39978 Alpha virt. eigenvalues -- 0.40602 0.40875 0.41133 0.41407 0.41581 Alpha virt. eigenvalues -- 0.41917 0.42606 0.43141 0.43377 0.43549 Alpha virt. eigenvalues -- 0.43914 0.44033 0.44771 0.44869 0.45235 Alpha virt. eigenvalues -- 0.45640 0.45920 0.46251 0.46805 0.47148 Alpha virt. eigenvalues -- 0.47728 0.48072 0.48554 0.48623 0.49333 Alpha virt. eigenvalues -- 0.49716 0.49776 0.50154 0.50779 0.50857 Alpha virt. eigenvalues -- 0.51349 0.51523 0.51841 0.52361 0.52866 Alpha virt. eigenvalues -- 0.53069 0.53661 0.54049 0.54373 0.54592 Alpha virt. eigenvalues -- 0.55211 0.55672 0.55964 0.56652 0.57230 Alpha virt. eigenvalues -- 0.57718 0.57820 0.58324 0.58726 0.58789 Alpha virt. eigenvalues -- 0.59257 0.59831 0.60084 0.60375 0.60684 Alpha virt. eigenvalues -- 0.61106 0.61638 0.61763 0.62288 0.62561 Alpha virt. eigenvalues -- 0.62921 0.63343 0.63409 0.63916 0.64058 Alpha virt. eigenvalues -- 0.64119 0.64494 0.64699 0.65248 0.65724 Alpha virt. eigenvalues -- 0.66378 0.66528 0.67141 0.67475 0.67709 Alpha virt. eigenvalues -- 0.68142 0.68364 0.68974 0.69677 0.69961 Alpha virt. eigenvalues -- 0.70047 0.70567 0.71018 0.71247 0.71575 Alpha virt. eigenvalues -- 0.72222 0.72642 0.72830 0.73017 0.73371 Alpha virt. eigenvalues -- 0.73520 0.73764 0.74378 0.74434 0.74838 Alpha virt. eigenvalues -- 0.75729 0.75920 0.76155 0.76372 0.76615 Alpha virt. eigenvalues -- 0.77060 0.77815 0.77874 0.78078 0.78189 Alpha virt. eigenvalues -- 0.78739 0.79071 0.79344 0.79547 0.80016 Alpha virt. eigenvalues -- 0.80216 0.80316 0.80808 0.81048 0.81797 Alpha virt. eigenvalues -- 0.82004 0.82463 0.82572 0.82862 0.83118 Alpha virt. eigenvalues -- 0.83607 0.83879 0.84224 0.84376 0.84442 Alpha virt. eigenvalues -- 0.85304 0.85726 0.85953 0.86288 0.87082 Alpha virt. eigenvalues -- 0.87241 0.87521 0.88068 0.88248 0.88665 Alpha virt. eigenvalues -- 0.88890 0.89610 0.89977 0.90293 0.90721 Alpha virt. eigenvalues -- 0.90983 0.91476 0.91790 0.91931 0.92363 Alpha virt. eigenvalues -- 0.92736 0.92976 0.93797 0.93985 0.94201 Alpha virt. eigenvalues -- 0.94379 0.94832 0.95366 0.95530 0.95971 Alpha virt. eigenvalues -- 0.96387 0.96534 0.97148 0.97337 0.97717 Alpha virt. eigenvalues -- 0.98380 0.98810 0.99236 0.99468 0.99840 Alpha virt. eigenvalues -- 1.00239 1.00360 1.00611 1.01162 1.01501 Alpha virt. eigenvalues -- 1.02494 1.02824 1.03305 1.03581 1.04363 Alpha virt. eigenvalues -- 1.04487 1.05095 1.05505 1.06293 1.06774 Alpha virt. eigenvalues -- 1.06928 1.07057 1.07835 1.08102 1.08857 Alpha virt. eigenvalues -- 1.09481 1.09611 1.10264 1.11216 1.11482 Alpha virt. eigenvalues -- 1.11630 1.12772 1.13016 1.14230 1.14624 Alpha virt. eigenvalues -- 1.14970 1.15879 1.16152 1.16868 1.16939 Alpha virt. eigenvalues -- 1.17404 1.17783 1.18114 1.18349 1.19780 Alpha virt. eigenvalues -- 1.20102 1.20388 1.21067 1.22000 1.22497 Alpha virt. eigenvalues -- 1.23090 1.23805 1.23904 1.24444 1.25308 Alpha virt. eigenvalues -- 1.25629 1.26256 1.26983 1.27530 1.27980 Alpha virt. eigenvalues -- 1.28731 1.29328 1.29418 1.30312 1.31057 Alpha virt. eigenvalues -- 1.31283 1.32219 1.32636 1.32848 1.33352 Alpha virt. eigenvalues -- 1.33669 1.33867 1.34315 1.34992 1.35888 Alpha virt. eigenvalues -- 1.36335 1.36908 1.37428 1.37568 1.38587 Alpha virt. eigenvalues -- 1.39434 1.39683 1.41061 1.41491 1.41664 Alpha virt. eigenvalues -- 1.43012 1.43132 1.43726 1.44550 1.44939 Alpha virt. eigenvalues -- 1.45528 1.46634 1.46663 1.47412 1.48183 Alpha virt. eigenvalues -- 1.48788 1.49473 1.49566 1.50176 1.50600 Alpha virt. eigenvalues -- 1.51339 1.51518 1.52088 1.53315 1.53977 Alpha virt. eigenvalues -- 1.54464 1.55198 1.55481 1.56072 1.57282 Alpha virt. eigenvalues -- 1.57850 1.58431 1.58587 1.59257 1.59721 Alpha virt. eigenvalues -- 1.60347 1.60952 1.61161 1.62379 1.62765 Alpha virt. eigenvalues -- 1.63463 1.63801 1.64844 1.65246 1.65894 Alpha virt. eigenvalues -- 1.66550 1.67220 1.67926 1.68879 1.69549 Alpha virt. eigenvalues -- 1.70508 1.72536 1.73116 1.74101 1.74774 Alpha virt. eigenvalues -- 1.76492 1.76913 1.78086 1.78634 1.79882 Alpha virt. eigenvalues -- 1.80197 1.80658 1.81039 1.82345 1.82644 Alpha virt. eigenvalues -- 1.83437 1.84550 1.85222 1.86377 1.87066 Alpha virt. eigenvalues -- 1.87271 1.88316 1.89247 1.91026 1.92274 Alpha virt. eigenvalues -- 1.93097 1.94097 1.95057 1.95472 1.96628 Alpha virt. eigenvalues -- 1.98209 1.98569 1.99404 1.99883 2.03256 Alpha virt. eigenvalues -- 2.03380 2.04015 2.05196 2.06992 2.07734 Alpha virt. eigenvalues -- 2.08105 2.08681 2.10353 2.10684 2.10848 Alpha virt. eigenvalues -- 2.11658 2.12358 2.13512 2.15016 2.15859 Alpha virt. eigenvalues -- 2.16707 2.17353 2.18185 2.18986 2.20678 Alpha virt. eigenvalues -- 2.20896 2.22024 2.22540 2.24489 2.26259 Alpha virt. eigenvalues -- 2.27960 2.28884 2.30838 2.31875 2.32930 Alpha virt. eigenvalues -- 2.33516 2.34323 2.35646 2.36375 2.37377 Alpha virt. eigenvalues -- 2.38733 2.39581 2.41274 2.43118 2.44361 Alpha virt. eigenvalues -- 2.45874 2.47251 2.48111 2.48882 2.50296 Alpha virt. eigenvalues -- 2.50897 2.52734 2.53883 2.54249 2.56657 Alpha virt. eigenvalues -- 2.57461 2.59041 2.59593 2.61049 2.61704 Alpha virt. eigenvalues -- 2.62570 2.62833 2.64705 2.67574 2.69797 Alpha virt. eigenvalues -- 2.71208 2.71423 2.71869 2.72118 2.76982 Alpha virt. eigenvalues -- 2.78671 2.80838 2.81522 2.82820 2.83282 Alpha virt. eigenvalues -- 2.85932 2.86808 2.88202 2.88716 2.90384 Alpha virt. eigenvalues -- 2.91035 2.91628 2.92193 2.93355 2.94793 Alpha virt. eigenvalues -- 2.95593 2.96609 2.96894 2.97617 2.98178 Alpha virt. eigenvalues -- 2.99846 3.00553 3.00582 3.01807 3.02427 Alpha virt. eigenvalues -- 3.03444 3.03833 3.04601 3.05779 3.07133 Alpha virt. eigenvalues -- 3.08897 3.09312 3.11470 3.12362 3.13308 Alpha virt. eigenvalues -- 3.14319 3.15640 3.16789 3.18314 3.18559 Alpha virt. eigenvalues -- 3.20073 3.21036 3.21362 3.21657 3.22490 Alpha virt. eigenvalues -- 3.23892 3.24414 3.25799 3.27115 3.28881 Alpha virt. eigenvalues -- 3.29519 3.30396 3.31272 3.31966 3.33113 Alpha virt. eigenvalues -- 3.33986 3.34224 3.35488 3.35748 3.37631 Alpha virt. eigenvalues -- 3.38134 3.38412 3.39659 3.40146 3.40408 Alpha virt. eigenvalues -- 3.41144 3.42099 3.42670 3.43413 3.44001 Alpha virt. eigenvalues -- 3.44560 3.45775 3.46512 3.46701 3.47645 Alpha virt. eigenvalues -- 3.47894 3.47920 3.48381 3.48792 3.49502 Alpha virt. eigenvalues -- 3.51133 3.51317 3.51716 3.52220 3.52574 Alpha virt. eigenvalues -- 3.53292 3.53899 3.54987 3.55459 3.55796 Alpha virt. eigenvalues -- 3.56549 3.56727 3.57398 3.58338 3.59001 Alpha virt. eigenvalues -- 3.59993 3.61407 3.62140 3.62671 3.64282 Alpha virt. eigenvalues -- 3.64535 3.65336 3.65994 3.66422 3.67004 Alpha virt. eigenvalues -- 3.67181 3.67436 3.67817 3.68162 3.69935 Alpha virt. eigenvalues -- 3.70155 3.70623 3.72195 3.72578 3.73050 Alpha virt. eigenvalues -- 3.73261 3.73351 3.73888 3.74437 3.75410 Alpha virt. eigenvalues -- 3.75698 3.76387 3.76706 3.77313 3.77540 Alpha virt. eigenvalues -- 3.79400 3.81232 3.81279 3.81929 3.82597 Alpha virt. eigenvalues -- 3.83002 3.83753 3.84412 3.84883 3.86189 Alpha virt. eigenvalues -- 3.86905 3.88358 3.88703 3.90512 3.90912 Alpha virt. eigenvalues -- 3.91183 3.91865 3.93347 3.94685 3.94871 Alpha virt. eigenvalues -- 3.95679 3.96320 3.98348 3.98726 3.99375 Alpha virt. eigenvalues -- 4.00335 4.00543 4.02230 4.02963 4.03720 Alpha virt. eigenvalues -- 4.04067 4.05388 4.05778 4.06859 4.07474 Alpha virt. eigenvalues -- 4.08008 4.09298 4.10770 4.10976 4.12606 Alpha virt. eigenvalues -- 4.13672 4.14119 4.14778 4.16653 4.18415 Alpha virt. eigenvalues -- 4.20003 4.20453 4.21478 4.22478 4.24122 Alpha virt. eigenvalues -- 4.26913 4.27410 4.28651 4.32108 4.34425 Alpha virt. eigenvalues -- 4.36240 4.39087 4.44879 4.47883 4.51285 Alpha virt. eigenvalues -- 4.52870 4.57084 4.61320 4.64556 4.67191 Alpha virt. eigenvalues -- 4.69256 4.75419 4.75804 4.82021 4.84340 Alpha virt. eigenvalues -- 4.86945 4.88484 4.90501 4.91461 4.94012 Alpha virt. eigenvalues -- 5.01040 5.06447 5.07243 5.09240 5.09387 Alpha virt. eigenvalues -- 5.11435 5.12165 5.13367 5.14257 5.15962 Alpha virt. eigenvalues -- 5.16709 5.18951 5.19262 5.22009 5.24682 Alpha virt. eigenvalues -- 5.25946 5.27268 5.30295 5.32458 5.37177 Alpha virt. eigenvalues -- 5.37544 5.40883 5.41573 5.47030 5.53311 Alpha virt. eigenvalues -- 5.58570 5.62528 5.64098 5.70421 5.76393 Alpha virt. eigenvalues -- 5.82952 5.86470 6.02242 6.03324 6.42967 Alpha virt. eigenvalues -- 6.49909 6.54851 6.64900 6.82733 6.87462 Alpha virt. eigenvalues -- 7.02805 7.14010 7.18355 7.34354 7.53967 Alpha virt. eigenvalues -- 8.27544 8.33289 8.34725 8.35769 8.37528 Alpha virt. eigenvalues -- 8.40851 8.42182 8.42624 8.43014 8.47540 Alpha virt. eigenvalues -- 8.49448 8.50977 8.52539 8.54598 8.57195 Alpha virt. eigenvalues -- 8.58401 8.58664 8.59625 8.61994 8.63652 Alpha virt. eigenvalues -- 8.64151 8.65282 8.67117 8.70695 8.72903 Alpha virt. eigenvalues -- 8.74618 8.77593 8.78207 8.79354 8.81151 Alpha virt. eigenvalues -- 8.82288 8.85055 8.86706 8.87263 8.89043 Alpha virt. eigenvalues -- 8.90873 8.91267 8.96432 9.00298 9.05983 Alpha virt. eigenvalues -- 9.15690 9.20696 9.22778 9.29917 9.34673 Alpha virt. eigenvalues -- 9.35727 9.55878 9.61793 9.80405 9.82108 Alpha virt. eigenvalues -- 17.41650 17.82914 17.91287 23.72651 23.77426 Alpha virt. eigenvalues -- 23.91381 23.93605 24.00920 24.01656 24.06119 Alpha virt. eigenvalues -- 24.08042 24.08814 24.10244 24.14004 24.14515 Alpha virt. eigenvalues -- 24.16571 24.20824 24.24474 24.24615 24.25585 Alpha virt. eigenvalues -- 24.28178 24.31869 24.34644 24.38319 35.65499 Alpha virt. eigenvalues -- 35.67952 35.78144 35.80976 35.93754 50.16846 Alpha virt. eigenvalues -- 66.89845 66.92226 189.42259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 17.880608 -0.004298 0.000693 0.016114 0.000990 0.000387 2 F -0.004298 9.314851 0.000102 0.000220 0.000814 0.000010 3 F 0.000693 0.000102 9.263400 -0.004098 0.001072 -0.002728 4 O 0.016114 0.000220 -0.004098 8.410537 0.063289 -0.000776 5 H 0.000990 0.000814 0.001072 0.063289 0.481061 0.001777 6 N 0.000387 0.000010 -0.002728 -0.000776 0.001777 7.003420 7 N 0.005190 0.000236 -0.008240 -0.014907 -0.001395 -0.009891 8 N 0.011613 0.000236 -0.008065 0.033203 -0.045141 -0.006674 9 N -0.277135 0.000851 0.000178 0.012049 0.002443 0.000025 10 N 0.000037 -0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.002277 -0.000183 -0.003400 0.025174 -0.025976 0.286371 12 C -0.005054 0.000129 0.002734 -0.036985 0.030239 0.173930 13 C -0.081229 0.003628 -0.000012 0.011514 -0.205775 -0.007880 14 C -0.536500 0.009650 0.087285 0.023368 0.004909 0.034228 15 C -0.116497 -0.018165 0.118473 0.010700 0.052135 0.023881 16 C -0.298043 -0.069030 0.037246 -0.093939 0.164991 0.013706 17 C -0.011720 0.348901 0.005244 0.060133 0.082949 -0.000781 18 C 0.063801 -0.185288 0.049013 0.003623 0.028056 0.002213 19 C -0.025368 -0.002893 -0.277029 0.003034 -0.032659 -0.011954 20 C 0.221519 -0.035490 0.239091 -0.008809 0.026961 -0.009619 21 C 0.137187 -0.011843 -0.178617 0.128098 -0.058632 -0.007304 22 C 0.024123 -0.011347 -0.037862 -0.104624 0.014493 -0.002538 23 C -2.010568 0.005299 -0.000792 0.021755 -0.004731 0.000071 24 C 1.446098 0.000417 -0.001746 0.028238 -0.012913 -0.000302 25 C 0.297070 0.000316 -0.000392 0.000564 -0.001471 -0.000000 26 C -0.287996 0.000103 -0.000028 -0.000673 -0.000948 -0.000001 27 C -0.066573 -0.000014 -0.000002 -0.000285 -0.000076 0.000000 28 C -0.039897 0.000012 0.000000 0.000021 -0.000042 0.000000 29 C -0.044272 0.000018 0.000044 0.000262 0.000081 0.000000 30 C 0.191208 0.000160 0.000449 0.000101 0.000288 -0.000000 31 C -0.013419 0.000000 -0.000000 0.000000 -0.000003 0.000000 32 H 0.000348 -0.000102 -0.000407 0.003805 -0.007885 -0.019953 33 H 0.000087 -0.000003 -0.001729 -0.001775 0.003041 -0.004400 34 H 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0.022691 -0.745142 0.288448 -0.136114 -0.085235 -0.218938 23 C -0.614880 0.194905 -0.281659 -0.085523 0.561869 -0.982820 24 C 0.882751 -0.191206 0.194903 -0.272618 0.134776 -0.064518 25 C 6.321072 0.501420 -0.689968 -0.131212 -0.487356 0.674862 26 C 0.501420 6.982068 -0.382575 0.494258 -0.377966 0.052635 27 C -0.689968 -0.382575 7.754491 -0.030229 -0.971798 -0.293747 28 C -0.131212 0.494258 -0.030229 7.247267 0.306569 0.379852 29 C -0.487356 -0.377966 -0.971798 0.306569 7.648687 -0.755258 30 C 0.674862 0.052635 -0.293747 0.379852 -0.755258 6.921395 31 C -0.932448 -0.378018 0.440097 -2.939443 -0.023555 -0.261696 32 H 0.000009 0.000002 0.000000 0.000000 -0.000000 0.000003 33 H -0.000040 -0.000013 -0.000002 0.000000 0.000005 0.000041 34 H -0.010461 -0.002996 0.000147 -0.000076 0.002441 -0.000032 35 H -0.000797 -0.000445 -0.000016 0.000074 0.000513 0.000416 36 H 0.016835 -0.006504 0.001738 -0.000269 -0.016117 0.004235 37 H -0.064742 0.014255 -0.017033 0.002802 0.029176 -0.032787 38 H -0.054918 0.482215 -0.003046 0.033807 -0.064994 0.058498 39 H 0.041506 -0.037272 0.395782 -0.025731 0.025659 -0.022854 40 H 0.028467 -0.012219 0.026404 -0.016079 0.401889 -0.055067 41 H -0.066711 0.018263 -0.012498 0.011463 0.011836 0.436116 42 H -0.000366 0.000446 0.000061 -0.000020 0.000282 -0.000314 43 H 0.000697 -0.000015 -0.000001 -0.000019 -0.000125 -0.000195 31 32 33 34 35 36 1 S -0.013419 0.000348 0.000087 -0.042581 -0.000358 0.106999 2 F 0.000000 -0.000102 -0.000003 -0.031440 0.002415 -0.000045 3 F -0.000000 -0.000407 -0.001729 -0.000856 -0.000871 0.033136 4 O 0.000000 0.003805 -0.001775 -0.062141 0.000552 -0.000340 5 H -0.000003 -0.007885 0.003041 -0.026175 0.000274 0.009928 6 N 0.000000 -0.019953 -0.004400 0.000131 0.000076 0.000053 7 N 0.000000 -0.043984 0.006269 0.000502 0.000356 -0.000259 8 N -0.000000 0.024418 -0.061682 -0.010800 -0.000929 -0.011060 9 N -0.002459 -0.000036 -0.000077 0.004136 0.000181 -0.039802 10 N -0.018972 -0.000000 -0.000000 0.000000 -0.000000 0.000002 11 C 0.000000 0.414758 -0.015837 0.002887 -0.000065 -0.003766 12 C -0.000000 -0.032400 0.407038 0.000607 -0.000196 0.010539 13 C -0.000102 -0.005074 -0.018169 0.114080 -0.003259 -0.029666 14 C -0.000661 0.010153 0.044082 0.491664 0.011717 -0.121513 15 C 0.000590 0.005999 0.007660 0.073998 0.024359 -0.090892 16 C 0.000398 -0.002363 0.005607 0.396874 0.034989 0.039382 17 C 0.000050 -0.002746 0.000575 -0.553149 -0.081594 0.040722 18 C -0.000174 -0.001220 0.005544 -0.128401 0.409709 0.045912 19 C 0.000070 -0.002095 -0.015540 0.121482 -0.033704 0.033640 20 C -0.000151 0.001278 0.013787 -0.050028 -0.104438 -0.021037 21 C 0.001820 0.004572 0.003548 -0.169289 -0.007134 0.272726 22 C -0.019077 0.000603 0.001797 -0.000565 -0.001589 0.012898 23 C 0.003276 0.000052 -0.000157 0.053102 0.001005 -0.086583 24 C 0.013563 0.000151 0.000027 -0.097178 -0.005395 -0.045528 25 C -0.932448 0.000009 -0.000040 -0.010461 -0.000797 0.016835 26 C -0.378018 0.000002 -0.000013 -0.002996 -0.000445 -0.006504 27 C 0.440097 0.000000 -0.000002 0.000147 -0.000016 0.001738 28 C -2.939443 0.000000 0.000000 -0.000076 0.000074 -0.000269 29 C -0.023555 -0.000000 0.000005 0.002441 0.000513 -0.016117 30 C -0.261696 0.000003 0.000041 -0.000032 0.000416 0.004235 31 C 10.946502 0.000000 -0.000000 0.000038 0.000014 -0.000346 32 H 0.000000 0.620983 0.002035 0.000617 0.000015 -0.000399 33 H -0.000000 0.002035 0.600420 -0.000600 0.000062 0.004070 34 H 0.000038 0.000617 -0.000600 0.909290 0.000864 -0.013745 35 H 0.000014 0.000015 0.000062 0.000864 0.678163 0.001863 36 H -0.000346 -0.000399 0.004070 -0.013745 0.001863 0.894315 37 H 0.003542 -0.000006 0.000000 0.003565 0.000083 -0.002081 38 H 0.007218 0.000000 0.000000 -0.000700 -0.000022 0.000770 39 H -0.077778 -0.000000 -0.000000 0.000017 0.000001 -0.000015 40 H -0.064206 -0.000000 -0.000000 0.000008 0.000004 0.000337 41 H 0.006066 0.000002 -0.000009 -0.000314 -0.000271 -0.007061 42 H 0.000001 0.001036 -0.021358 0.005434 -0.000187 -0.042597 43 H -0.000002 0.000330 0.001280 -0.005049 -0.000097 -0.011643 37 38 39 40 41 42 1 S -0.233725 0.019769 -0.000114 0.000268 0.004302 -0.007187 2 F 0.000132 0.000008 -0.000000 -0.000001 0.000012 0.000004 3 F -0.000008 0.000001 -0.000000 -0.000001 0.000011 -0.044871 4 O 0.001037 -0.000124 0.000002 0.000001 -0.000194 0.012490 5 H 0.001111 -0.000077 0.000002 0.000002 -0.000162 -0.008687 6 N 0.000004 -0.000000 0.000000 0.000000 -0.000002 -0.006684 7 N -0.000031 -0.000002 0.000000 -0.000000 0.000020 0.001261 8 N -0.000078 0.000005 -0.000000 -0.000001 0.000072 0.041954 9 N 0.020071 0.003416 -0.000450 -0.000043 -0.022950 0.005837 10 N 0.000001 -0.000043 -0.000056 0.000008 -0.000118 0.000000 11 C -0.000021 0.000001 -0.000000 -0.000000 0.000018 0.009368 12 C -0.000034 0.000004 -0.000000 -0.000000 -0.000025 0.018860 13 C -0.002396 -0.000093 0.000009 0.000011 0.001520 0.449186 14 C 0.018590 -0.007837 0.000344 0.000948 -0.011023 -0.197367 15 C -0.009319 0.000997 -0.000046 0.000341 -0.008985 -0.075003 16 C 0.016171 -0.002190 0.000056 0.000129 -0.007527 -0.088165 17 C -0.005345 0.000923 -0.000028 0.000046 -0.001655 -0.017997 18 C -0.000461 0.000018 0.000004 0.000021 -0.000402 -0.001628 19 C 0.001046 -0.000033 -0.000004 -0.000024 -0.002595 0.011001 20 C -0.003011 0.000314 -0.000004 -0.000142 0.009346 0.127108 21 C 0.009320 -0.005470 0.000524 0.001465 -0.005910 0.055679 22 C 0.042861 -0.043028 0.004645 0.006260 -0.012729 -0.010468 23 C 0.653572 -0.098656 0.012698 0.003609 -0.020177 0.002844 24 C -0.259868 0.041644 0.004116 0.001191 0.026253 0.005642 25 C -0.064742 -0.054918 0.041506 0.028467 -0.066711 -0.000366 26 C 0.014255 0.482215 -0.037272 -0.012219 0.018263 0.000446 27 C -0.017033 -0.003046 0.395782 0.026404 -0.012498 0.000061 28 C 0.002802 0.033807 -0.025731 -0.016079 0.011463 -0.000020 29 C 0.029176 -0.064994 0.025659 0.401889 0.011836 0.000282 30 C -0.032787 0.058498 -0.022854 -0.055067 0.436116 -0.000314 31 C 0.003542 0.007218 -0.077778 -0.064206 0.006066 0.000001 32 H -0.000006 0.000000 -0.000000 -0.000000 0.000002 0.001036 33 H 0.000000 0.000000 -0.000000 -0.000000 -0.000009 -0.021358 34 H 0.003565 -0.000700 0.000017 0.000008 -0.000314 0.005434 35 H 0.000083 -0.000022 0.000001 0.000004 -0.000271 -0.000187 36 H -0.002081 0.000770 -0.000015 0.000337 -0.007061 -0.042597 37 H 0.841765 -0.051804 0.002889 -0.000019 -0.003920 -0.000109 38 H -0.051804 0.687674 -0.013273 0.000731 0.001920 0.000007 39 H 0.002889 -0.013273 0.609230 -0.000143 0.000584 -0.000000 40 H -0.000019 0.000731 -0.000143 0.607803 -0.014223 -0.000002 41 H -0.003920 0.001920 0.000584 -0.014223 0.660417 0.000342 42 H -0.000109 0.000007 -0.000000 -0.000002 0.000342 0.722945 43 H 0.000075 -0.000016 0.000001 -0.000004 0.000236 -0.017100 43 1 S 0.003815 2 F -0.000017 3 F -0.003876 4 O 0.021309 5 H -0.005907 6 N 0.001647 7 N -0.011924 8 N -0.041181 9 N -0.004344 10 N -0.000000 11 C 0.003290 12 C -0.024215 13 C 0.351483 14 C -0.093636 15 C -0.061711 16 C 0.003662 17 C 0.007404 18 C 0.001246 19 C -0.026585 20 C 0.009322 21 C 0.103238 22 C 0.067359 23 C -0.001443 24 C 0.009535 25 C 0.000697 26 C -0.000015 27 C -0.000001 28 C -0.000019 29 C -0.000125 30 C -0.000195 31 C -0.000002 32 H 0.000330 33 H 0.001280 34 H -0.005049 35 H -0.000097 36 H -0.011643 37 H 0.000075 38 H -0.000016 39 H 0.000001 40 H -0.000004 41 H 0.000236 42 H -0.017100 43 H 0.598776 Mulliken charges: 1 1 S -0.331968 2 F -0.318363 3 F -0.262543 4 O -0.561524 5 H 0.467748 6 N -0.450444 7 N -0.391313 8 N 0.292106 9 N -0.230343 10 N -0.292729 11 C 0.280807 12 C 0.284871 13 C 0.180111 14 C 0.036315 15 C 0.764534 16 C -0.094399 17 C -0.060592 18 C 0.310099 19 C -0.302718 20 C -0.155363 21 C -0.413532 22 C 0.563475 23 C 0.364211 24 C -0.098560 25 C 0.627811 26 C -0.217010 27 C -0.318807 28 C 0.795800 29 C -0.380783 30 C 0.025975 31 C -0.690737 32 H 0.027499 33 H 0.034417 34 H 0.024693 35 H 0.073659 36 H 0.021164 37 H 0.024728 38 H 0.006386 39 H 0.079698 40 H 0.082231 41 H 0.010662 42 H 0.068323 43 H 0.124402 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.331968 2 F -0.318363 3 F -0.262543 4 O -0.093775 6 N -0.450444 7 N -0.391313 8 N 0.292106 9 N -0.230343 10 N -0.292729 11 C 0.308306 12 C 0.319288 13 C 0.372836 14 C 0.036315 15 C 0.764534 16 C -0.069707 17 C -0.060592 18 C 0.383759 19 C -0.302718 20 C -0.155363 21 C -0.392368 22 C 0.563475 23 C 0.388939 24 C -0.098560 25 C 0.627811 26 C -0.210624 27 C -0.239108 28 C 0.795800 29 C -0.298553 30 C 0.036637 31 C -0.690737 Electronic spatial extent (au): = 100080.0197 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7582 Y= -6.3176 Z= -2.4968 Tot= 7.7634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.3782 YY= -276.3757 ZZ= -307.4939 XY= 27.7849 XZ= 39.0046 YZ= -77.8000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 87.7044 YY= -28.2931 ZZ= -59.4113 XY= 27.7849 XZ= 39.0046 YZ= -77.8000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -970.1745 YYY= -5256.9356 ZZZ= -6611.7389 XYY= -177.8894 XXY= -1200.5773 XXZ= -1082.2853 XZZ= -67.9824 YZZ= -3130.4704 YYZ= -2279.1027 XYZ= 350.8338 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7665.6103 YYYY= -77481.4409 ZZZZ= -123779.0494 XXXY= -6891.3735 XXXZ= -3813.3491 YYYX= -6950.0851 YYYZ= -40233.2198 ZZZX= -1611.7222 ZZZY= -62245.9406 XXYY= -10783.5711 XXZZ= -12354.8467 YYZZ= -41811.2003 XXYZ= -8190.6444 YYXZ= 1398.8719 ZZXY= 408.7807 N-N= 2.859397649690D+03 E-N=-9.831777329366D+03 KE= 1.749575458174D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C21H13F2N5O1S1\JACOL\05-Apr-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=methanol)\\isavuconazole_2113413 _CAM_methanol_UV\\0,1\S,0,1.732444,5.27644,7.318766\F,0,-1.124403,7.87 8678,3.771746\F,0,3.833921,9.718404,3.960068\O,0,3.139082,5.677524,4.8 77586\H,0,3.376424,5.429723,3.957983\N,0,5.319163,7.406067,0.969669\N, 0,4.495508,6.00171,2.519275\N,0,4.997233,7.113005,3.110251\N,0,2.01683 8,7.547589,8.471756\N,0,-0.447666,9.373954,15.437953\C,0,4.708895,6.22 7694,1.237368\C,0,5.478514,7.936212,2.169399\C,0,4.933968,7.260255,4.5 55042\C,0,3.530276,6.987457,5.059167\C,0,2.380726,8.044582,4.920321\C, 0,1.044454,7.520385,4.566176\C,0,0.090675,8.348016,4.105431\C,0,0.2832 96,9.778573,4.194115\C,0,1.558782,10.217513,4.182691\C,0,2.58953,9.395 961,4.384066\C,0,3.039319,7.615323,6.291256\C,0,2.290196,6.92805,7.363 104\C,0,1.089559,5.482293,8.895305\C,0,1.332988,6.74373,9.357239\C,0,0 .94255,7.29353,10.668602\C,0,0.246904,6.522312,11.606533\C,0,-0.11278, 7.051949,12.832768\C,0,0.221319,8.374062,13.142951\C,0,0.915994,9.1547 58,12.215142\C,0,1.270552,8.614371,10.991012\C,0,-0.148922,8.927355,14 .412695\H,0,4.414272,5.51837,0.477284\H,0,5.925157,8.892216,2.399021\H ,0,0.837597,6.46676,4.694178\H,0,-0.57936,10.398772,4.431475\H,0,3.646 317,8.420493,6.691195\H,0,0.579834,4.667493,9.386908\H,0,-0.019827,5.4 96005,11.383255\H,0,-0.651473,6.446413,13.552197\H,0,1.174762,10.17937 7,12.455828\H,0,1.808583,9.212726,10.2669\H,0,5.27848,8.256969,4.81077 2\H,0,5.595318,6.522929,5.016549\\Version=ES64L-G16RevA.03\HF=-1754.54 8065\RMSD=3.995e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 18 hours 46 minutes 53.0 seconds. Elapsed time: 0 days 4 hours 43 minutes 17.1 seconds. File lengths (MBytes): RWF= 4556 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 5 06:12:05 2023.