Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_n-hexane_UV.com Output=isavuconazole_2113413_CAM_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-120863.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= 120865. 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 29-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=isavuconazole_2113413_CAM_n-hexane_UV.chk ---------------------------------------------------------------------- # CAM-B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent =n-hexane) ---------------------------------------------------------------------- 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=142,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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_n-hexane_UV ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.67446 5.29831 7.28759 F -1.13805 7.91062 3.75253 F 3.81871 9.71405 3.89031 O 3.13179 5.68841 4.87642 H 3.39292 5.42857 3.96692 N 5.36197 7.36141 0.98268 N 4.54662 5.9687 2.54855 N 5.013 7.10327 3.12435 N 2.00299 7.54995 8.46793 N -0.39702 9.35173 15.4625 C 4.77601 6.17543 1.26566 C 5.48861 7.91886 2.17153 C 4.9231 7.27641 4.56421 C 3.51367 7.00313 5.05157 C 2.37193 8.0532 4.9047 C 1.03162 7.53513 4.53509 C 0.07599 8.37026 4.09423 C 0.27231 9.80298 4.21608 C 1.54946 10.21726 4.18995 C 2.587 9.40735 4.36461 C 3.01024 7.63203 6.28285 C 2.25907 6.94056 7.35022 C 1.04185 5.4975 8.87015 C 1.31061 6.7478 9.34748 C 0.93709 7.29038 10.66667 C 0.27675 6.50845 11.62027 C -0.06862 7.0337 12.85256 C 0.24489 8.36206 13.15511 C 0.9055 9.15222 12.21121 C 1.24617 8.61726 10.98069 C -0.11043 8.91031 14.43205 H 4.51097 5.44474 0.51515 H 5.90296 8.89265 2.38623 H 0.82807 6.47794 4.63623 H -0.57542 10.42025 4.50665 H 3.61042 8.43802 6.69162 H 0.51677 4.68828 9.35461 H 0.02898 5.47547 11.40446 H -0.5799 6.42041 13.58547 H 1.14828 10.18211 12.44641 H 1.75784 9.22243 10.24307 H 5.25171 8.2828 4.80467 H 5.5841 6.55357 5.04979 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.674455 5.298314 7.287593 2 9 0 -1.138052 7.910621 3.752531 3 9 0 3.818713 9.714050 3.890308 4 8 0 3.131787 5.688412 4.876417 5 1 0 3.392915 5.428573 3.966916 6 7 0 5.361974 7.361409 0.982684 7 7 0 4.546619 5.968697 2.548548 8 7 0 5.012996 7.103274 3.124348 9 7 0 2.002987 7.549947 8.467927 10 7 0 -0.397020 9.351731 15.462495 11 6 0 4.776008 6.175427 1.265660 12 6 0 5.488605 7.918864 2.171530 13 6 0 4.923103 7.276410 4.564214 14 6 0 3.513674 7.003126 5.051565 15 6 0 2.371928 8.053204 4.904697 16 6 0 1.031620 7.535128 4.535085 17 6 0 0.075989 8.370261 4.094226 18 6 0 0.272307 9.802985 4.216079 19 6 0 1.549461 10.217259 4.189947 20 6 0 2.586998 9.407346 4.364611 21 6 0 3.010240 7.632025 6.282848 22 6 0 2.259070 6.940564 7.350218 23 6 0 1.041850 5.497499 8.870151 24 6 0 1.310610 6.747804 9.347478 25 6 0 0.937091 7.290382 10.666669 26 6 0 0.276752 6.508451 11.620267 27 6 0 -0.068620 7.033700 12.852563 28 6 0 0.244891 8.362060 13.155106 29 6 0 0.905501 9.152224 12.211208 30 6 0 1.246174 8.617265 10.980690 31 6 0 -0.110426 8.910312 14.432046 32 1 0 4.510974 5.444735 0.515153 33 1 0 5.902964 8.892648 2.386234 34 1 0 0.828072 6.477944 4.636228 35 1 0 -0.575420 10.420249 4.506646 36 1 0 3.610420 8.438021 6.691622 37 1 0 0.516772 4.688279 9.354608 38 1 0 0.028980 5.475473 11.404462 39 1 0 -0.579895 6.420411 13.585473 40 1 0 1.148275 10.182108 12.446412 41 1 0 1.757840 9.222428 10.243073 42 1 0 5.251715 8.282803 4.804674 43 1 0 5.584104 6.553574 5.049790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.218334 0.000000 3 F 5.969767 5.276444 0.000000 4 O 2.844251 4.942960 4.201195 0.000000 5 H 3.741252 5.170705 4.307260 0.981273 0.000000 6 N 7.589864 7.086891 4.046091 4.788926 4.064319 7 N 5.581871 6.126674 4.044482 2.738482 1.906446 8 N 5.633502 6.235528 2.971390 2.934370 2.477742 9 N 2.563391 5.677250 5.379108 4.199815 5.166355 10 N 9.356827 11.821556 12.321493 11.744677 12.724115 11 C 6.830273 6.646167 4.508552 3.997276 3.125303 12 C 6.898487 6.812651 2.994233 4.224443 3.717106 13 C 4.677967 6.148061 2.759695 2.414130 2.472396 14 C 3.359901 4.914223 2.964907 1.380213 1.915793 15 C 3.708649 3.696996 2.424991 2.484034 2.968255 16 C 3.604563 2.336849 3.596015 2.817369 3.214981 17 C 4.710578 1.342356 3.981876 4.140294 4.435283 18 C 5.629590 2.405209 3.562447 5.053947 5.379197 19 C 5.814383 3.568562 2.343610 4.846179 5.136105 20 C 5.124520 4.060890 1.355047 3.793311 4.079007 21 C 2.870547 4.867078 3.273027 2.402177 3.219500 22 C 1.744328 5.042301 4.700605 2.906753 3.875365 23 C 1.715912 6.063428 7.091481 4.511562 5.438196 24 C 2.544903 6.217035 6.698500 4.942609 5.918345 25 C 3.991265 7.245427 7.752224 6.396094 7.374557 26 C 4.710634 8.115973 9.087003 7.369071 8.333690 27 C 6.084305 9.204524 10.130037 8.698926 9.670232 28 C 6.771846 9.514449 10.021804 9.166202 10.145848 29 C 6.299674 8.790159 8.834015 8.411510 9.381959 30 C 4.983756 7.643962 7.621969 7.028219 7.998080 31 C 8.202167 10.775316 11.278846 10.592574 11.572158 32 H 7.343924 6.962234 5.486160 4.580629 3.628358 33 H 7.404245 7.239271 2.698341 4.914017 4.560561 34 H 3.022851 2.588267 4.469084 2.447071 2.850891 35 H 6.247385 2.680201 4.492994 6.022491 6.399673 36 H 3.736429 5.609313 3.085287 3.329326 4.065478 37 H 2.446410 6.671222 8.125255 5.281360 6.152029 38 H 4.437069 8.114429 9.422851 7.231053 8.163048 39 H 6.782661 9.960874 11.144148 9.495265 10.453880 40 H 7.123322 9.272028 8.975368 9.023993 9.976791 41 H 4.913297 7.227321 6.696754 6.570997 7.513784 42 H 5.279096 6.486497 2.222167 3.351135 3.507649 43 H 4.676408 6.979387 3.801265 2.606228 2.690642 6 7 8 9 10 6 N 0.000000 7 N 2.248640 0.000000 8 N 2.185210 1.355108 0.000000 9 N 8.206534 6.633963 6.149269 0.000000 10 N 15.709625 14.235677 13.658466 7.611205 0.000000 11 C 1.352769 1.319530 2.090881 7.839107 15.440183 12 C 1.319146 2.198325 1.341362 7.206264 14.606281 13 C 3.609320 2.432029 1.453021 4.882712 12.303788 14 C 4.483344 2.898640 2.443801 3.775277 11.366483 15 C 4.980074 3.824381 3.323740 3.617457 10.991831 16 C 5.603722 4.330734 4.245943 4.051052 11.169125 17 C 6.216198 5.305013 5.188445 4.849278 11.420357 18 C 6.505447 5.979312 5.563672 5.113672 11.275349 19 C 5.742619 5.452286 4.777916 5.061754 11.472065 20 C 4.829470 4.354596 3.568258 4.541828 11.492192 21 C 5.804793 4.367163 3.777133 2.407460 9.941465 22 C 7.095817 5.406796 5.046639 1.298537 8.870038 23 C 9.184213 7.243487 7.166782 2.301763 7.770743 24 C 9.314496 7.569954 7.249922 1.377109 6.862206 25 C 10.647263 8.982173 8.575233 2.457229 5.387853 26 C 11.821387 10.040876 9.745074 3.741904 4.827103 27 C 13.057288 11.340520 10.975693 4.876792 3.506117 28 C 13.242118 11.693251 11.177454 5.071496 2.591436 29 C 12.212572 10.805535 10.180409 4.217098 3.508166 30 C 10.884719 9.434451 8.843259 2.833004 4.829710 31 C 14.602452 13.098042 12.545074 6.472080 1.157070 32 H 2.148587 2.100120 3.132200 8.600496 16.210369 33 H 2.146466 3.227306 2.130426 7.348446 14.522023 34 H 5.889411 4.294803 4.493374 4.148678 11.267988 35 H 7.551653 7.062984 6.644055 5.529789 11.009277 36 H 6.067867 4.913155 4.058844 2.554951 9.686210 37 H 10.035473 8.012589 8.053842 3.344276 7.738804 38 H 11.857952 9.953871 9.800533 4.101632 5.628009 39 H 13.965013 12.177804 11.881998 5.842637 3.485583 40 H 12.535097 11.281369 10.550648 4.846354 3.489157 41 H 10.109796 8.807370 8.109445 2.451211 5.648230 42 H 3.933031 3.307923 2.066826 4.950832 12.109499 43 H 4.152504 2.770319 2.082225 5.049834 12.329962 11 12 13 14 15 11 C 0.000000 12 C 2.089968 0.000000 13 C 3.480554 2.541157 0.000000 14 C 4.075739 3.610198 1.516142 0.000000 15 C 4.748498 4.147520 2.688463 1.558146 0.000000 16 C 5.153481 5.059482 3.900182 2.590438 1.483725 17 C 5.908321 5.761678 4.991184 3.821418 2.455346 18 C 6.492108 5.910995 5.304214 4.363910 2.818570 19 C 5.941251 4.987332 4.491117 3.864087 2.422902 20 C 4.984031 3.929950 3.168299 2.666629 1.473651 21 C 5.514689 4.809107 2.595999 1.471400 1.576114 22 C 6.628896 6.181082 3.869326 2.619494 2.689104 23 C 8.498930 8.396914 6.063806 4.791495 4.901588 24 C 8.812059 8.385777 6.017403 4.834620 4.750660 25 C 10.215644 9.658088 7.288926 6.184714 5.986733 26 C 11.294782 10.882615 8.483291 7.339633 7.202424 27 C 12.588224 12.072727 9.678478 8.584249 8.376410 28 C 12.910124 12.179158 9.842140 8.843021 8.525780 29 C 11.985290 11.105006 8.839475 7.917176 7.532819 30 C 10.620928 9.802412 7.515907 6.549926 6.205093 31 C 14.307710 13.514894 11.197328 10.235472 9.882666 32 H 1.080470 3.133793 4.463158 4.899206 5.536039 33 H 3.147857 1.079836 2.883739 4.047591 4.417639 34 H 5.199850 5.465488 4.172770 2.767811 2.221939 35 H 7.560442 6.962908 6.334098 5.356711 3.801080 36 H 5.993245 4.922229 2.756509 2.181300 2.207951 37 H 9.261953 9.314098 7.004431 5.732026 5.879288 38 H 11.216930 11.001123 8.601442 7.405141 7.374351 39 H 13.435904 13.013460 10.601832 9.482850 9.313170 40 H 12.418662 11.381298 9.209856 8.389565 7.931395 41 H 9.949246 8.987085 6.786407 5.912699 5.499313 42 H 4.146318 2.668711 1.085649 2.172398 2.890656 43 H 3.887886 3.187086 1.093251 2.118674 3.547960 16 17 18 19 20 16 C 0.000000 17 C 1.343516 0.000000 18 C 2.412778 1.451236 0.000000 19 C 2.753381 2.364674 1.342918 0.000000 20 C 2.439972 2.730168 2.352953 1.327761 0.000000 21 C 2.641780 3.734285 4.059665 3.632843 2.647741 22 C 3.128117 4.172692 4.686524 4.607341 3.886695 23 C 4.790077 5.656422 6.386689 6.666192 6.162327 24 C 4.884347 5.635008 6.061638 6.220474 5.790621 25 C 6.137195 6.715999 6.954511 7.133690 6.849793 26 C 7.198868 7.755510 8.104071 8.401470 8.147722 27 C 8.404903 8.860913 9.076014 9.369853 9.204989 28 C 8.695259 9.062458 9.054459 9.247580 9.157013 29 C 7.845621 8.196643 8.046522 8.117242 8.028798 30 C 6.539333 6.989544 6.936448 6.983277 6.796656 31 C 10.057099 10.353595 10.262033 10.457721 10.434385 32 H 5.712749 6.406056 7.117408 6.712053 5.849983 33 H 5.494580 6.094568 5.990104 4.894994 3.895449 34 H 1.081342 2.107192 3.397249 3.834325 3.427680 35 H 3.302622 2.190177 1.088157 2.157921 3.323708 36 H 3.480816 4.386714 4.374293 3.697515 2.720655 37 H 5.621158 6.436062 7.254272 7.636085 7.173249 38 H 7.241257 7.862669 8.394011 8.766164 8.459467 39 H 9.260081 9.711636 9.997680 10.355005 10.196827 40 H 8.343213 8.613454 8.285495 8.266281 8.245343 41 H 5.996291 6.431417 6.234462 6.137870 5.939530 42 H 4.294287 5.224990 5.239456 4.222167 2.925572 43 H 4.685454 5.878162 6.282431 5.517269 4.194774 21 22 23 24 25 21 C 0.000000 22 C 1.477042 0.000000 23 C 3.889074 2.423687 0.000000 24 C 3.614214 2.219410 1.365041 0.000000 25 C 4.861332 3.587318 2.540252 1.474507 0.000000 26 C 6.101018 4.727539 3.028289 2.508331 1.398861 27 C 7.280009 5.975167 4.410517 3.777517 2.419808 28 C 7.443657 6.306686 5.215524 4.270786 2.796418 29 C 6.471969 5.509339 4.953612 3.761157 2.419309 30 C 5.113936 4.125241 3.772143 2.483227 1.398127 31 C 8.819411 7.723128 6.626440 5.705139 4.230783 32 H 6.348444 7.350285 9.046745 9.484212 10.919356 33 H 5.014043 6.459855 8.786276 8.610981 9.787377 34 H 2.967342 3.102824 4.351216 4.743579 6.085898 35 H 4.877094 5.313045 6.774157 6.362202 7.073163 36 H 1.084869 2.121856 4.471041 3.898658 4.925928 37 H 4.931403 3.482236 1.079464 2.207232 2.944336 38 H 6.306311 4.853523 2.729308 2.737259 2.159375 39 H 8.227114 6.870858 5.071103 4.652074 3.402574 40 H 6.925270 6.141064 5.894619 4.628627 3.402082 41 H 4.447614 3.718433 4.033938 2.669432 2.141463 42 H 2.762738 4.151786 6.481434 6.206899 7.346010 43 H 3.050945 4.061721 6.028476 6.063877 7.327138 26 27 28 29 30 26 C 0.000000 27 C 1.383373 0.000000 28 C 2.406785 1.397985 0.000000 29 C 2.781020 2.418345 1.397035 0.000000 30 C 2.407475 2.782134 2.407443 1.384346 0.000000 31 C 3.718191 2.453199 1.434366 2.454129 3.719959 32 H 11.932463 13.255534 13.655719 12.788378 11.412770 33 H 11.072760 12.192602 12.176367 11.025975 9.778865 34 H 7.005832 8.283784 8.744214 8.033560 6.708480 35 H 8.162840 9.021080 8.927761 7.947408 6.962916 36 H 6.255248 7.311952 7.287605 6.188094 4.900805 37 H 2.916136 4.251985 5.292860 5.313951 4.314290 38 H 1.083977 2.129459 3.382862 3.864923 3.395880 39 H 2.145607 1.083828 2.153018 3.399678 3.865953 40 H 3.864948 3.399745 2.151958 1.083938 2.146313 41 H 3.384665 3.864702 3.392519 2.145918 1.082637 42 H 8.622696 9.728039 9.736749 8.631467 7.368812 43 H 8.446371 9.647128 9.872890 8.940258 7.632302 31 32 33 34 35 31 C 0.000000 32 H 15.068095 0.000000 33 H 13.463386 4.162533 0.000000 34 H 10.136826 5.622681 6.053742 0.000000 35 H 10.050358 8.158380 6.985640 4.186687 0.000000 36 H 8.601274 6.922393 4.898858 3.975928 5.120996 37 H 6.633198 9.729432 9.759407 5.055978 7.586244 38 H 4.580810 11.775664 11.291998 6.888577 8.508582 39 H 2.671459 14.060660 13.174307 9.059507 9.920878 40 H 2.672926 13.270471 11.201650 8.649990 8.128205 41 H 4.597318 10.792735 8.889360 6.311368 6.307573 42 H 11.037781 5.196472 2.577768 4.780639 6.213936 43 H 11.225356 4.789996 3.559139 4.774578 7.292868 36 37 38 39 40 36 H 0.000000 37 H 5.542808 0.000000 38 H 6.619234 2.249337 0.000000 39 H 8.315929 4.701402 2.453660 0.000000 40 H 6.497815 6.335630 4.948828 4.293530 0.000000 41 H 4.081685 4.784154 4.286893 4.948529 2.479366 42 H 2.505696 7.486133 8.872162 10.704140 8.879287 43 H 3.184679 6.905696 8.509028 10.529506 9.356968 41 42 43 41 H 0.000000 42 H 6.531940 0.000000 43 H 6.980922 1.777863 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): 0.3183548 0.0636784 0.0615115 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 2858.2439395805 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 987 RedAO= T EigKep= 1.09D-06 NBF= 987 NBsUse= 981 1.00D-06 EigRej= 8.93D-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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2766 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1186 248. Error on total polarization charges = 0.01126 SCF Done: E(RCAM-B3LYP) = -1754.53508689 A.U. after 18 cycles NFock= 18 Conv=0.46D-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 0.14275405D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2766 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1186 248. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 18 New state 6 was old state 7 New state 7 was old state 5 New state 8 was old state 9 New state 9 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 6 New state 6 was old state 5 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 144 NMult 134 NNew 10 Iteration 8 Dimension 150 NMult 144 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 0.0671 -0.9147 0.5632 1.1584 0.0753 2 -0.3672 -0.5640 0.2994 0.5426 0.0464 3 -0.2209 0.7551 -0.7572 1.1924 0.1211 4 -0.3670 0.9744 2.3475 6.5952 0.7207 5 1.0346 -0.6583 -0.3953 1.6601 0.1955 6 -0.1554 0.4312 -0.5279 0.4887 0.0587 7 -0.1231 -0.1100 1.2862 1.6815 0.2110 8 0.3251 -0.2012 -0.7242 0.6707 0.0871 9 -0.0868 0.0710 -0.0243 0.0132 0.0017 10 0.0987 -0.0432 -0.7423 0.5627 0.0747 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0066 0.0890 -0.0554 0.0110 0.0754 2 0.0470 0.0731 -0.0382 0.0090 0.0468 3 0.0337 -0.1155 0.1150 0.0277 0.1213 4 0.0598 -0.1598 -0.3843 0.1768 0.7191 5 -0.1827 0.1163 0.0691 0.0517 0.1950 6 0.0283 -0.0776 0.0948 0.0158 0.0585 7 0.0236 0.0219 -0.2423 0.0597 0.2115 8 -0.0634 0.0386 0.1412 0.0255 0.0871 9 0.0167 -0.0137 0.0048 0.0005 0.0017 10 -0.0199 0.0094 0.1476 0.0223 0.0746 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.6970 0.3119 0.1762 2 -0.8292 0.3574 -1.3481 3 3.0570 -0.5878 -1.3229 4 -1.9626 2.3294 -0.9955 5 -0.8613 -2.1467 3.2805 6 2.2167 -0.3008 -1.0118 7 -2.7073 1.6296 0.6559 8 1.4962 -1.3852 2.2794 9 -0.2695 0.0423 -0.0727 10 1.9281 -1.3868 -0.0446 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.1786 3.1478 -1.4734 0.2001 -0.1880 -0.1211 2 0.3023 2.4019 -0.9782 1.0901 0.2540 -0.0560 3 0.0969 -3.1263 2.7862 0.3040 0.5240 0.3463 4 0.1397 -4.1055 -15.5206 0.5934 1.0085 -8.9384 5 -1.2994 3.5786 3.0607 -2.4797 -1.6820 2.1036 6 0.3148 -2.3173 3.4346 0.2739 -0.0055 0.4734 7 0.3103 0.3909 -8.0609 0.4092 -0.0725 -4.0254 8 -0.7648 1.5980 4.1623 -0.8169 -0.3511 2.7920 9 0.0902 -0.4127 0.0978 0.1764 0.1148 -0.0946 10 -0.0838 -0.0191 5.1662 -0.0616 -0.3192 1.8558 <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 85.7337 48.6127 77.9723 70.7729 80.75 2 48.0016 142.2241 23.0985 71.1081 75.44 3 26.0498 -168.1305 229.1462 29.0218 88.09 4 -121.8719 -89.5479 -250.2506 -153.8901 94.56 5 2.5259 342.3473 192.4292 179.1008 81.54 6 -92.2990 -89.6343 143.5694 -12.7880 91.81 7 -414.6247 -410.5087 122.5145 -234.2063 103.72 8 302.2522 299.8233 27.4736 209.8497 69.17 9 2.6724 -13.0506 -9.1004 -6.4929 150.36 10 -45.7568 -129.1387 -31.1895 -68.6950 99.42 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 80.5670 201.7504 -70.1827 70.7116 2 -215.3195 142.5590 285.4744 70.9046 3 477.5340 313.9003 -708.3861 27.6828 4 -509.3527 -1605.1335 1652.6601 -153.9420 5 630.1929 -999.3878 917.0367 182.6139 6 243.6343 91.7307 -377.7112 -14.1154 7 -235.7622 126.7756 -596.5560 -235.1809 8 -343.9864 -197.1310 1167.4244 208.7690 9 -16.5399 -2.1263 -1.2495 -6.6385 10 -134.6277 -42.3473 -23.4020 -66.7923 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0004 -0.0814 -0.0312 0.1130 0.0753 2 -0.0172 -0.0412 -0.0114 0.0699 0.0466 3 -0.0074 -0.0872 -0.0871 0.1818 0.1212 4 -0.0220 -0.1557 -0.9022 1.0799 0.7199 5 -0.1890 -0.0766 -0.0273 0.2929 0.1953 6 -0.0044 -0.0335 -0.0500 0.0879 0.0586 7 -0.0029 -0.0024 -0.3116 0.3169 0.2113 8 -0.0206 -0.0078 -0.1023 0.1307 0.0871 9 -0.0014 -0.0010 -0.0001 0.0025 0.0017 10 -0.0020 -0.0004 -0.1096 0.1119 0.0746 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 2.6532 eV 467.31 nm f=0.0753 =0.000 106 ->109 -0.19583 107 ->109 0.39430 108 ->109 0.53935 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1754.43758535 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 3.4910 eV 355.16 nm f=0.0464 =0.000 106 ->109 0.65128 107 ->109 0.20731 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.1460 eV 299.05 nm f=0.1211 =0.000 104 ->109 -0.23577 106 ->109 -0.13067 107 ->109 0.46119 108 ->109 -0.40857 108 ->111 -0.12125 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.4605 eV 277.96 nm f=0.7207 =0.000 107 ->110 -0.41339 108 ->110 0.54133 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8070 eV 257.93 nm f=0.1955 =0.000 100 ->109 0.20545 102 ->109 -0.29376 103 ->109 -0.19562 104 ->109 0.38419 105 ->110 0.14839 107 ->109 0.14668 107 ->111 0.11428 108 ->111 -0.22273 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 4.9038 eV 252.83 nm f=0.0587 =0.000 102 ->109 0.15218 104 ->109 -0.14134 105 ->110 0.42035 107 ->109 -0.13501 107 ->111 0.22093 107 ->114 -0.17746 108 ->111 -0.28779 108 ->114 0.15044 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1217 eV 242.08 nm f=0.2110 =0.000 104 ->111 0.11307 105 ->110 0.26866 107 ->109 0.13080 107 ->110 -0.14488 108 ->110 -0.11953 108 ->111 0.46325 108 ->114 0.25089 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3024 eV 233.83 nm f=0.0871 =0.000 97 ->109 0.10743 102 ->109 -0.19853 103 ->109 -0.10436 107 ->110 0.12803 107 ->117 0.19745 107 ->119 0.10857 107 ->120 -0.11154 107 ->121 0.15207 107 ->123 -0.16631 108 ->112 -0.13046 108 ->117 0.23812 108 ->119 0.12943 108 ->120 -0.14169 108 ->121 0.19331 108 ->123 -0.20047 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.3564 eV 231.47 nm f=0.0017 =0.000 100 ->109 -0.21187 100 ->111 -0.11291 101 ->109 0.31303 101 ->110 -0.16479 101 ->111 0.25976 101 ->114 0.11767 102 ->109 -0.21046 102 ->111 -0.18555 103 ->109 -0.13599 104 ->109 -0.11487 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4165 eV 228.90 nm f=0.0747 =0.000 101 ->109 -0.10713 102 ->109 -0.18571 102 ->110 0.10382 103 ->109 -0.12844 104 ->109 -0.17753 104 ->110 0.15661 105 ->110 0.10933 107 ->110 0.32274 107 ->111 -0.27697 107 ->114 -0.14663 108 ->110 0.22927 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97603 -24.79036 -24.78165 -19.23553 -14.50192 Alpha occ. eigenvalues -- -14.44112 -14.40867 -14.40010 -14.39542 -10.37003 Alpha occ. eigenvalues -- -10.36628 -10.35503 -10.34305 -10.33634 -10.32938 Alpha occ. eigenvalues -- -10.32111 -10.31775 -10.31404 -10.30654 -10.30210 Alpha occ. eigenvalues -- -10.29664 -10.29590 -10.29470 -10.28937 -10.28271 Alpha occ. eigenvalues -- -10.28036 -10.27893 -10.27382 -10.26817 -10.25063 Alpha occ. eigenvalues -- -8.06399 -6.02781 -6.02384 -6.02108 -1.33533 Alpha occ. eigenvalues -- -1.32916 -1.20007 -1.16551 -1.07997 -1.01933 Alpha occ. eigenvalues -- -1.00733 -1.00461 -0.97586 -0.95883 -0.94682 Alpha occ. eigenvalues -- -0.90631 -0.90113 -0.86021 -0.85993 -0.85321 Alpha occ. eigenvalues -- -0.84555 -0.81512 -0.75439 -0.73889 -0.73435 Alpha occ. eigenvalues -- -0.72003 -0.71385 -0.71207 -0.70171 -0.67087 Alpha occ. eigenvalues -- -0.65896 -0.64925 -0.64751 -0.64286 -0.62704 Alpha occ. eigenvalues -- -0.62390 -0.60698 -0.60281 -0.58327 -0.57726 Alpha occ. eigenvalues -- -0.57479 -0.56225 -0.56119 -0.55219 -0.54732 Alpha occ. eigenvalues -- -0.53844 -0.53370 -0.52437 -0.52213 -0.52106 Alpha occ. eigenvalues -- -0.51670 -0.50735 -0.50199 -0.48968 -0.48858 Alpha occ. eigenvalues -- -0.48494 -0.47464 -0.46643 -0.46113 -0.45401 Alpha occ. eigenvalues -- -0.45014 -0.44339 -0.43665 -0.43024 -0.41344 Alpha occ. eigenvalues -- -0.41018 -0.40553 -0.38040 -0.37576 -0.36950 Alpha occ. eigenvalues -- -0.36773 -0.36039 -0.35612 -0.34819 -0.33926 Alpha occ. eigenvalues -- -0.32559 -0.30105 -0.28691 Alpha virt. eigenvalues -- -0.07451 -0.03834 -0.00787 0.00511 0.01156 Alpha virt. eigenvalues -- 0.01245 0.01960 0.02035 0.02365 0.02645 Alpha virt. eigenvalues -- 0.03081 0.03542 0.04087 0.04146 0.04352 Alpha virt. eigenvalues -- 0.04914 0.05149 0.05327 0.05694 0.05936 Alpha virt. eigenvalues -- 0.06202 0.06539 0.07061 0.07192 0.07365 Alpha virt. eigenvalues -- 0.07547 0.07699 0.08039 0.08216 0.08545 Alpha virt. eigenvalues -- 0.08719 0.09049 0.09288 0.09647 0.10128 Alpha virt. eigenvalues -- 0.10671 0.10689 0.10969 0.10985 0.11193 Alpha virt. eigenvalues -- 0.11857 0.11998 0.12394 0.12443 0.12572 Alpha virt. eigenvalues -- 0.12756 0.12947 0.13038 0.13296 0.13338 Alpha virt. eigenvalues -- 0.13873 0.13918 0.14114 0.14257 0.14730 Alpha virt. eigenvalues -- 0.15088 0.15187 0.15332 0.15564 0.15744 Alpha virt. eigenvalues -- 0.16069 0.16319 0.16464 0.16636 0.16746 Alpha virt. eigenvalues -- 0.16905 0.17295 0.17329 0.17686 0.17964 Alpha virt. eigenvalues -- 0.18152 0.18441 0.18613 0.18897 0.19091 Alpha virt. eigenvalues -- 0.19381 0.19541 0.19862 0.20097 0.20334 Alpha virt. eigenvalues -- 0.20458 0.20707 0.20781 0.21504 0.21654 Alpha virt. eigenvalues -- 0.22130 0.22371 0.22412 0.22924 0.23249 Alpha virt. eigenvalues -- 0.23452 0.23756 0.23889 0.24132 0.24378 Alpha virt. eigenvalues -- 0.24446 0.24970 0.25168 0.25368 0.25694 Alpha virt. eigenvalues -- 0.25972 0.26153 0.26269 0.26484 0.26646 Alpha virt. eigenvalues -- 0.27025 0.27346 0.27799 0.27875 0.28194 Alpha virt. eigenvalues -- 0.28386 0.28748 0.29034 0.29198 0.29393 Alpha virt. eigenvalues -- 0.29526 0.29696 0.30015 0.30224 0.30376 Alpha virt. eigenvalues -- 0.30554 0.30817 0.31055 0.31190 0.31313 Alpha virt. eigenvalues -- 0.31598 0.31849 0.32228 0.32406 0.32561 Alpha virt. eigenvalues -- 0.32905 0.33047 0.33435 0.33529 0.33840 Alpha virt. eigenvalues -- 0.33992 0.34147 0.34286 0.34809 0.35080 Alpha virt. eigenvalues -- 0.35282 0.35491 0.36100 0.36184 0.36547 Alpha virt. eigenvalues -- 0.36767 0.36976 0.37211 0.37542 0.37926 Alpha virt. eigenvalues -- 0.38346 0.38668 0.38949 0.39234 0.39551 Alpha virt. eigenvalues -- 0.40076 0.40208 0.40675 0.40952 0.41325 Alpha virt. eigenvalues -- 0.41507 0.42098 0.42635 0.42830 0.43203 Alpha virt. eigenvalues -- 0.43467 0.43580 0.44339 0.44515 0.44858 Alpha virt. eigenvalues -- 0.45107 0.45433 0.45842 0.46302 0.46736 Alpha virt. eigenvalues -- 0.47195 0.47679 0.48108 0.48300 0.48976 Alpha virt. eigenvalues -- 0.49175 0.49448 0.49820 0.50225 0.50406 Alpha virt. eigenvalues -- 0.50755 0.51274 0.51418 0.51846 0.52456 Alpha virt. eigenvalues -- 0.52585 0.53089 0.53522 0.53839 0.54087 Alpha virt. eigenvalues -- 0.54995 0.55297 0.55440 0.56161 0.56762 Alpha virt. eigenvalues -- 0.57045 0.57259 0.57851 0.58052 0.58200 Alpha virt. eigenvalues -- 0.58603 0.59257 0.59719 0.59967 0.60370 Alpha virt. eigenvalues -- 0.60573 0.61147 0.61330 0.61913 0.62157 Alpha virt. eigenvalues -- 0.62440 0.62671 0.63057 0.63384 0.63567 Alpha virt. eigenvalues -- 0.63950 0.64198 0.64255 0.64962 0.65380 Alpha virt. eigenvalues -- 0.65746 0.66058 0.66749 0.67096 0.67496 Alpha virt. eigenvalues -- 0.67791 0.68004 0.68522 0.69080 0.69551 Alpha virt. eigenvalues -- 0.69647 0.70350 0.70581 0.70809 0.71030 Alpha virt. eigenvalues -- 0.71689 0.72290 0.72432 0.72696 0.73100 Alpha virt. eigenvalues -- 0.73246 0.73370 0.74025 0.74135 0.74456 Alpha virt. eigenvalues -- 0.75172 0.75498 0.75630 0.75991 0.76193 Alpha virt. eigenvalues -- 0.76542 0.77427 0.77570 0.77793 0.77948 Alpha virt. eigenvalues -- 0.78346 0.78601 0.79032 0.79141 0.79556 Alpha virt. eigenvalues -- 0.79758 0.79937 0.80520 0.80586 0.81364 Alpha virt. eigenvalues -- 0.81612 0.82038 0.82140 0.82441 0.82721 Alpha virt. eigenvalues -- 0.83036 0.83531 0.83632 0.83842 0.84114 Alpha virt. eigenvalues -- 0.84895 0.85303 0.85547 0.85736 0.86593 Alpha virt. eigenvalues -- 0.86898 0.87072 0.87584 0.87909 0.88209 Alpha virt. eigenvalues -- 0.88844 0.89365 0.89571 0.89953 0.90197 Alpha virt. eigenvalues -- 0.90854 0.91187 0.91543 0.91824 0.92235 Alpha virt. eigenvalues -- 0.92399 0.92791 0.93497 0.93774 0.93859 Alpha virt. eigenvalues -- 0.94147 0.94660 0.95115 0.95538 0.96044 Alpha virt. eigenvalues -- 0.96120 0.96190 0.96556 0.96924 0.97247 Alpha virt. eigenvalues -- 0.97939 0.98311 0.98824 0.98861 0.99311 Alpha virt. eigenvalues -- 0.99747 1.00114 1.00265 1.00604 1.00906 Alpha virt. eigenvalues -- 1.01940 1.02596 1.03181 1.03253 1.03791 Alpha virt. eigenvalues -- 1.04151 1.04617 1.05206 1.05802 1.06272 Alpha virt. eigenvalues -- 1.06481 1.06539 1.07254 1.07444 1.08354 Alpha virt. eigenvalues -- 1.08993 1.09219 1.09915 1.10814 1.11139 Alpha virt. eigenvalues -- 1.11321 1.12344 1.12485 1.13889 1.14129 Alpha virt. eigenvalues -- 1.14746 1.15353 1.15630 1.16386 1.16564 Alpha virt. eigenvalues -- 1.17005 1.17299 1.17752 1.17978 1.19216 Alpha virt. eigenvalues -- 1.19698 1.19976 1.20667 1.21730 1.22380 Alpha virt. eigenvalues -- 1.22795 1.23238 1.23459 1.24050 1.24850 Alpha virt. eigenvalues -- 1.25029 1.25806 1.26770 1.26995 1.27672 Alpha virt. eigenvalues -- 1.28306 1.28955 1.29137 1.29920 1.30552 Alpha virt. eigenvalues -- 1.30921 1.31837 1.32179 1.32593 1.32958 Alpha virt. eigenvalues -- 1.33367 1.33619 1.33993 1.34611 1.35549 Alpha virt. eigenvalues -- 1.35966 1.36657 1.37005 1.37462 1.37980 Alpha virt. eigenvalues -- 1.39120 1.39379 1.40774 1.40954 1.41279 Alpha virt. eigenvalues -- 1.42341 1.42763 1.43422 1.44196 1.44460 Alpha virt. eigenvalues -- 1.45318 1.46297 1.46331 1.47143 1.47658 Alpha virt. eigenvalues -- 1.48501 1.49357 1.49408 1.49869 1.50105 Alpha virt. eigenvalues -- 1.50937 1.51311 1.51682 1.52733 1.53504 Alpha virt. eigenvalues -- 1.54065 1.54797 1.55070 1.55762 1.56992 Alpha virt. eigenvalues -- 1.57320 1.57909 1.58375 1.58889 1.59472 Alpha virt. eigenvalues -- 1.60284 1.60548 1.60804 1.61925 1.62428 Alpha virt. eigenvalues -- 1.63206 1.63554 1.64304 1.64767 1.65240 Alpha virt. eigenvalues -- 1.66005 1.66828 1.67473 1.68590 1.69394 Alpha virt. eigenvalues -- 1.70295 1.72103 1.72696 1.73543 1.74263 Alpha virt. eigenvalues -- 1.76005 1.76498 1.77296 1.78277 1.79662 Alpha virt. eigenvalues -- 1.79805 1.80429 1.80449 1.82165 1.82312 Alpha virt. eigenvalues -- 1.83051 1.84235 1.84793 1.86014 1.86736 Alpha virt. eigenvalues -- 1.87000 1.87814 1.88487 1.89897 1.91818 Alpha virt. eigenvalues -- 1.92464 1.93642 1.94465 1.94975 1.96410 Alpha virt. eigenvalues -- 1.97572 1.98098 1.99166 1.99562 2.02811 Alpha virt. eigenvalues -- 2.02969 2.03709 2.04839 2.06332 2.07294 Alpha virt. eigenvalues -- 2.07767 2.08499 2.09998 2.10878 2.11125 Alpha virt. eigenvalues -- 2.11906 2.12265 2.13107 2.14610 2.15402 Alpha virt. eigenvalues -- 2.16034 2.17068 2.18187 2.18825 2.20102 Alpha virt. eigenvalues -- 2.20539 2.21765 2.21927 2.23991 2.25846 Alpha virt. eigenvalues -- 2.27225 2.28320 2.30673 2.31444 2.32027 Alpha virt. eigenvalues -- 2.33003 2.33719 2.35294 2.36035 2.37501 Alpha virt. eigenvalues -- 2.38479 2.39031 2.40720 2.42424 2.43871 Alpha virt. eigenvalues -- 2.45344 2.46732 2.47346 2.48256 2.49555 Alpha virt. eigenvalues -- 2.50228 2.52042 2.53133 2.53741 2.55697 Alpha virt. eigenvalues -- 2.56829 2.58374 2.59409 2.60666 2.61065 Alpha virt. eigenvalues -- 2.61995 2.62307 2.64333 2.66910 2.69268 Alpha virt. eigenvalues -- 2.70906 2.70972 2.71081 2.71482 2.76528 Alpha virt. eigenvalues -- 2.78233 2.79792 2.81493 2.81918 2.82545 Alpha virt. eigenvalues -- 2.85541 2.86269 2.88124 2.88654 2.90134 Alpha virt. eigenvalues -- 2.90770 2.91148 2.91417 2.93164 2.94450 Alpha virt. eigenvalues -- 2.94868 2.96299 2.96638 2.97398 2.98024 Alpha virt. eigenvalues -- 2.99452 3.00312 3.00626 3.01582 3.02027 Alpha virt. eigenvalues -- 3.02936 3.03446 3.04383 3.05548 3.06741 Alpha virt. eigenvalues -- 3.08545 3.09351 3.10737 3.11947 3.12989 Alpha virt. eigenvalues -- 3.14088 3.15003 3.16099 3.17962 3.18425 Alpha virt. eigenvalues -- 3.19791 3.20321 3.21034 3.21450 3.22162 Alpha virt. eigenvalues -- 3.23499 3.24192 3.25373 3.26307 3.28161 Alpha virt. eigenvalues -- 3.29315 3.29956 3.30648 3.31908 3.32438 Alpha virt. eigenvalues -- 3.33574 3.33815 3.34809 3.35795 3.37235 Alpha virt. eigenvalues -- 3.37707 3.38078 3.39796 3.39854 3.40185 Alpha virt. eigenvalues -- 3.40751 3.41744 3.42497 3.43018 3.43576 Alpha virt. eigenvalues -- 3.43914 3.45401 3.46044 3.46431 3.47285 Alpha virt. eigenvalues -- 3.47342 3.47590 3.48064 3.48527 3.49122 Alpha virt. eigenvalues -- 3.50702 3.50816 3.51467 3.51948 3.52192 Alpha virt. eigenvalues -- 3.52624 3.53430 3.54582 3.55094 3.55444 Alpha virt. eigenvalues -- 3.56139 3.56586 3.57022 3.57607 3.58590 Alpha virt. eigenvalues -- 3.59905 3.61167 3.61727 3.62291 3.63746 Alpha virt. eigenvalues -- 3.64061 3.64716 3.65389 3.65973 3.66667 Alpha virt. eigenvalues -- 3.66772 3.67196 3.67443 3.67767 3.69497 Alpha virt. eigenvalues -- 3.69789 3.70186 3.71729 3.72200 3.72689 Alpha virt. eigenvalues -- 3.72859 3.73056 3.73762 3.73889 3.74973 Alpha virt. eigenvalues -- 3.75239 3.76210 3.76389 3.76978 3.77363 Alpha virt. eigenvalues -- 3.78879 3.80541 3.81041 3.81500 3.82313 Alpha virt. eigenvalues -- 3.82700 3.83537 3.84244 3.84677 3.85953 Alpha virt. eigenvalues -- 3.86593 3.88082 3.88494 3.90055 3.90406 Alpha virt. eigenvalues -- 3.90826 3.91624 3.93062 3.94135 3.94573 Alpha virt. eigenvalues -- 3.95384 3.95954 3.98215 3.98491 3.99156 Alpha virt. eigenvalues -- 3.99989 4.00298 4.01866 4.02499 4.03307 Alpha virt. eigenvalues -- 4.03897 4.04934 4.05198 4.06343 4.06964 Alpha virt. eigenvalues -- 4.07606 4.08949 4.10158 4.10693 4.12196 Alpha virt. eigenvalues -- 4.13778 4.14491 4.14678 4.16298 4.17899 Alpha virt. eigenvalues -- 4.19653 4.20475 4.21292 4.21991 4.23505 Alpha virt. eigenvalues -- 4.26461 4.27095 4.27899 4.31679 4.33371 Alpha virt. eigenvalues -- 4.35506 4.39383 4.43837 4.47216 4.51105 Alpha virt. eigenvalues -- 4.52164 4.56132 4.60969 4.64624 4.66517 Alpha virt. eigenvalues -- 4.68946 4.75125 4.75190 4.81394 4.84253 Alpha virt. eigenvalues -- 4.87744 4.89227 4.89826 4.91290 4.94358 Alpha virt. eigenvalues -- 5.00750 5.06084 5.07040 5.08914 5.09167 Alpha virt. eigenvalues -- 5.11160 5.11710 5.13120 5.13852 5.15636 Alpha virt. eigenvalues -- 5.16358 5.18855 5.19836 5.21225 5.24033 Alpha virt. eigenvalues -- 5.26720 5.26975 5.29638 5.32258 5.36632 Alpha virt. eigenvalues -- 5.37364 5.40588 5.41192 5.46737 5.53125 Alpha virt. eigenvalues -- 5.58098 5.62180 5.63699 5.69985 5.76085 Alpha virt. eigenvalues -- 5.83813 5.85884 6.01739 6.03019 6.42965 Alpha virt. eigenvalues -- 6.49400 6.54642 6.64304 6.82824 6.86845 Alpha virt. eigenvalues -- 7.02345 7.13546 7.17715 7.33876 7.53553 Alpha virt. eigenvalues -- 8.27017 8.32625 8.34340 8.35182 8.36629 Alpha virt. eigenvalues -- 8.40256 8.41885 8.42124 8.42627 8.47053 Alpha virt. eigenvalues -- 8.48210 8.50476 8.51762 8.53629 8.56579 Alpha virt. eigenvalues -- 8.57576 8.57816 8.58985 8.61386 8.62952 Alpha virt. eigenvalues -- 8.63169 8.64392 8.65997 8.69980 8.72371 Alpha virt. eigenvalues -- 8.73990 8.76959 8.77672 8.78835 8.80096 Alpha virt. eigenvalues -- 8.81522 8.84393 8.85731 8.86517 8.87706 Alpha virt. eigenvalues -- 8.90370 8.90574 8.95870 8.99324 9.05503 Alpha virt. eigenvalues -- 9.15699 9.20556 9.22645 9.29504 9.34757 Alpha virt. eigenvalues -- 9.35831 9.55482 9.61386 9.80130 9.81906 Alpha virt. eigenvalues -- 17.41071 17.82133 17.90828 23.72105 23.77080 Alpha virt. eigenvalues -- 23.90940 23.93010 23.99946 24.01082 24.05736 Alpha virt. eigenvalues -- 24.07632 24.08450 24.10162 24.13384 24.14133 Alpha virt. eigenvalues -- 24.16438 24.20177 24.24406 24.25677 24.25923 Alpha virt. eigenvalues -- 24.28024 24.32361 24.34426 24.37939 35.65010 Alpha virt. eigenvalues -- 35.67593 35.77733 35.80518 35.94464 50.16397 Alpha virt. eigenvalues -- 66.89741 66.91861 189.41826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.011793 -0.004884 0.001304 0.003568 -0.000547 0.000330 2 F -0.004884 9.298056 0.000114 0.000289 0.000598 0.000003 3 F 0.001304 0.000114 9.267382 -0.003851 0.001346 -0.002533 4 O 0.003568 0.000289 -0.003851 8.401982 0.063883 -0.000123 5 H -0.000547 0.000598 0.001346 0.063883 0.485003 0.001976 6 N 0.000330 0.000003 -0.002533 -0.000123 0.001976 6.933416 7 N 0.004566 0.000193 -0.006579 -0.016884 0.004154 -0.009511 8 N 0.010610 0.000238 -0.006327 0.028562 -0.047682 0.014926 9 N -0.269726 0.000744 0.000179 0.011259 0.001483 0.000019 10 N 0.000045 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.002348 -0.000125 -0.003388 0.021876 -0.024197 0.291579 12 C -0.005102 0.000151 0.002730 -0.037627 0.028290 0.168083 13 C -0.070332 0.003812 -0.000237 -0.021103 -0.198342 -0.000227 14 C -0.438812 0.008350 0.082862 0.042728 0.008778 0.024733 15 C -0.145359 -0.013783 0.153314 0.004937 0.068442 0.029867 16 C -0.331850 -0.060025 0.046613 -0.082048 0.153912 0.014876 17 C -0.021957 0.329403 0.006593 0.063492 0.078888 -0.000258 18 C 0.054267 -0.178108 0.051042 0.002328 0.026457 0.001802 19 C -0.004621 -0.006797 -0.248774 0.001387 -0.032102 -0.011670 20 C 0.220367 -0.030604 0.162554 -0.020792 0.034751 -0.010842 21 C 0.156591 -0.010017 -0.183409 0.137415 -0.061945 -0.010004 22 C -0.152906 -0.009435 -0.042210 -0.073375 -0.005310 -0.002966 23 C -2.264124 0.005326 -0.000585 0.027975 -0.004858 0.000042 24 C 1.637470 0.000892 -0.002476 0.025635 -0.015400 -0.000285 25 C 0.318213 0.000317 -0.000306 0.000539 -0.001447 -0.000001 26 C -0.297148 0.000093 -0.000021 -0.000382 -0.000824 -0.000001 27 C -0.068777 -0.000014 -0.000001 -0.000248 -0.000050 0.000000 28 C -0.037481 0.000012 0.000001 0.000012 -0.000044 -0.000000 29 C -0.031883 0.000017 0.000036 0.000172 0.000033 0.000000 30 C 0.228052 0.000179 0.000371 -0.000702 0.000117 -0.000000 31 C -0.013607 0.000000 -0.000000 0.000000 -0.000003 -0.000000 32 H 0.000346 -0.000087 -0.000404 0.003875 -0.007750 -0.021107 33 H 0.000087 -0.000007 -0.002791 -0.001513 0.003190 -0.008281 34 H -0.024896 -0.030306 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-0.000938 -0.162557 -0.109506 0.136128 18 C -0.737555 1.216463 0.241021 0.067034 -0.054844 -0.003854 19 C 11.126323 -5.755542 -0.907011 0.057837 0.046932 -0.033938 20 C -5.755542 19.678225 1.601857 -0.107391 -0.188905 0.144160 21 C -0.907011 1.601857 9.269439 1.525478 0.139679 0.330554 22 C 0.057837 -0.107391 1.525478 10.793174 0.276049 -1.737930 23 C 0.046932 -0.188905 0.139679 0.276049 10.685172 -3.050846 24 C -0.033938 0.144160 0.330554 -1.737930 -3.050846 10.808935 25 C 0.002648 -0.018950 -0.059916 -0.071419 -0.720048 0.989974 26 C 0.003281 -0.007085 -0.052771 -0.843842 0.228882 -0.186884 27 C -0.000190 0.000698 -0.011602 0.305033 -0.236218 0.222529 28 C 0.001131 -0.001766 -0.017206 -0.155078 -0.082254 -0.297649 29 C 0.001046 -0.000197 0.075789 -0.034718 0.516427 0.109597 30 C -0.001819 0.021808 -0.113456 -0.277404 -1.070868 -0.023050 31 C 0.000037 -0.000122 0.000962 -0.018920 0.007390 0.023443 32 H -0.002037 0.002412 0.004071 0.000523 0.000079 0.000134 33 H -0.013800 0.013338 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-0.000001 0.000000 -0.000000 0.000000 -0.000000 7 N -0.000113 -0.000022 0.000005 -0.000000 0.000006 0.000035 8 N -0.000038 0.000078 0.000001 -0.000005 -0.000035 -0.000115 9 N -0.113121 0.033063 -0.010639 0.034494 -0.029760 0.134276 10 N 0.025667 0.014065 -0.030196 0.534843 -0.014518 -0.009817 11 C 0.000065 0.000030 0.000003 0.000000 -0.000002 -0.000012 12 C -0.000065 0.000024 -0.000003 -0.000001 -0.000026 -0.000037 13 C -0.017849 -0.000655 0.001636 -0.000935 0.001136 -0.007392 14 C -0.157631 -0.081559 0.030730 -0.013939 0.020758 -0.087776 15 C -0.034362 -0.016347 -0.009321 -0.000178 0.029980 0.015042 16 C -0.023482 -0.014178 -0.003874 0.001840 0.010631 -0.006040 17 C 0.020668 0.006156 -0.001061 0.000663 -0.005216 -0.004628 18 C 0.000765 -0.003192 0.000343 -0.000966 -0.004015 -0.002736 19 C 0.002648 0.003281 -0.000190 0.001131 0.001046 -0.001819 20 C -0.018950 -0.007085 0.000698 -0.001766 -0.000197 0.021808 21 C -0.059916 -0.052771 -0.011602 -0.017206 0.075789 -0.113456 22 C -0.071419 -0.843842 0.305033 -0.155078 -0.034718 -0.277404 23 C -0.720048 0.228882 -0.236218 -0.082254 0.516427 -1.070868 24 C 0.989974 -0.186884 0.222529 -0.297649 0.109597 -0.023050 25 C 6.388715 0.506058 -0.673498 -0.118806 -0.542009 0.719593 26 C 0.506058 7.078901 -0.353637 0.521731 -0.449735 0.055408 27 C -0.673498 -0.353637 7.750181 -0.065723 -0.964518 -0.373420 28 C -0.118806 0.521731 -0.065723 7.371961 0.340917 0.368111 29 C -0.542009 -0.449735 -0.964518 0.340917 7.660586 -0.664615 30 C 0.719593 0.055408 -0.373420 0.368111 -0.664615 6.959751 31 C -0.943246 -0.359597 0.410991 -3.144043 -0.041035 -0.249867 32 H 0.000008 0.000002 0.000000 0.000000 -0.000000 0.000002 33 H -0.000035 -0.000011 -0.000002 0.000000 0.000004 0.000041 34 H -0.011775 -0.005464 -0.000253 -0.000044 0.003042 0.002362 35 H -0.000821 -0.000432 0.000003 0.000065 0.000454 0.000312 36 H 0.018079 -0.004766 0.002091 0.000768 -0.015842 0.009302 37 H -0.067866 0.005919 -0.014079 0.001182 0.028787 -0.031836 38 H -0.056914 0.493831 -0.011652 0.039167 -0.065553 0.055520 39 H 0.039448 -0.048700 0.399057 -0.024536 0.026832 -0.023365 40 H 0.026928 -0.012573 0.028285 -0.012015 0.397903 -0.059816 41 H -0.063515 0.015959 -0.012924 0.009166 0.016535 0.426206 42 H -0.000381 0.000388 0.000081 -0.000032 0.000185 -0.000719 43 H 0.001012 0.000151 -0.000012 -0.000017 -0.000166 -0.000210 31 32 33 34 35 36 1 S -0.013607 0.000346 0.000087 -0.024896 -0.000506 0.114742 2 F 0.000000 -0.000087 -0.000007 -0.030306 0.002891 -0.000042 3 F -0.000000 -0.000404 -0.002791 -0.000384 -0.000770 0.031904 4 O 0.000000 0.003875 -0.001513 -0.061631 0.000556 0.000543 5 H -0.000003 -0.007750 0.003190 -0.023153 0.000275 0.010714 6 N -0.000000 -0.021107 -0.008281 -0.000036 0.000065 -0.000029 7 N 0.000000 -0.048541 0.010233 0.003550 0.000412 0.001621 8 N -0.000000 0.028850 -0.064363 -0.011612 -0.000835 -0.012016 9 N -0.002020 -0.000033 -0.000079 0.007353 0.000187 -0.039577 10 N -0.183916 -0.000000 -0.000000 0.000000 -0.000000 0.000001 11 C 0.000000 0.418606 -0.015802 0.002552 -0.000047 -0.003724 12 C -0.000000 -0.033552 0.408580 0.002277 -0.000190 0.010739 13 C -0.000088 -0.002147 -0.015999 0.108204 -0.002912 -0.032344 14 C -0.000722 0.009235 0.041905 0.481720 0.012146 -0.102327 15 C 0.000547 0.004010 0.008950 0.025128 0.020454 -0.090154 16 C 0.000396 -0.003047 0.005696 0.424956 0.041782 0.057543 17 C 0.000028 -0.002586 0.000829 -0.504600 -0.081231 0.049089 18 C -0.000179 -0.001216 0.005107 -0.104886 0.403948 0.042930 19 C 0.000037 -0.002037 -0.013800 0.120368 -0.016925 0.044455 20 C -0.000122 0.002412 0.013338 -0.084637 -0.117625 -0.054210 21 C 0.000962 0.004071 0.001521 -0.170967 -0.008201 0.253126 22 C -0.018920 0.000523 0.001514 -0.000125 -0.001289 -0.001564 23 C 0.007390 0.000079 -0.000148 0.051429 0.001469 -0.095625 24 C 0.023443 0.000134 0.000061 -0.106203 -0.006292 -0.045195 25 C -0.943246 0.000008 -0.000035 -0.011775 -0.000821 0.018079 26 C -0.359597 0.000002 -0.000011 -0.005464 -0.000432 -0.004766 27 C 0.410991 0.000000 -0.000002 -0.000253 0.000003 0.002091 28 C -3.144043 0.000000 0.000000 -0.000044 0.000065 0.000768 29 C -0.041035 -0.000000 0.000004 0.003042 0.000454 -0.015842 30 C -0.249867 0.000002 0.000041 0.002362 0.000312 0.009302 31 C 11.293906 0.000000 0.000000 0.000040 0.000014 -0.000250 32 H 0.000000 0.624503 0.001686 0.000548 0.000009 -0.000425 33 H 0.000000 0.001686 0.607924 -0.000566 0.000048 0.004081 34 H 0.000040 0.000548 -0.000566 0.891760 0.000829 -0.012873 35 H 0.000014 0.000009 0.000048 0.000829 0.684361 0.001938 36 H -0.000250 -0.000425 0.004081 -0.012873 0.001938 0.906125 37 H 0.003762 -0.000005 0.000000 0.004711 0.000083 -0.002127 38 H 0.007996 0.000000 0.000000 -0.001041 -0.000014 0.000886 39 H -0.070642 -0.000000 -0.000000 0.000030 0.000001 -0.000033 40 H -0.059475 -0.000000 -0.000000 -0.000004 0.000010 0.000315 41 H 0.007751 0.000002 -0.000010 -0.000017 -0.000368 -0.007333 42 H 0.000002 0.001245 -0.019486 0.005823 -0.000097 -0.040372 43 H -0.000002 0.000301 0.001363 -0.005641 -0.000099 -0.012316 37 38 39 40 41 42 1 S -0.235846 0.019761 -0.000148 0.000288 0.002924 -0.007197 2 F 0.000103 0.000011 -0.000000 -0.000001 0.000011 -0.000018 3 F -0.000000 0.000000 -0.000000 -0.000001 -0.000002 -0.041606 4 O 0.000629 -0.000042 0.000000 0.000003 -0.000290 0.009683 5 H 0.001036 -0.000050 0.000001 0.000003 -0.000210 -0.007909 6 N 0.000003 -0.000000 0.000000 0.000000 -0.000002 -0.005327 7 N -0.000010 -0.000004 0.000000 0.000000 0.000002 -0.002999 8 N -0.000066 0.000005 -0.000000 -0.000001 0.000051 0.044413 9 N 0.018541 0.003416 -0.000445 -0.000047 -0.026065 0.005659 10 N -0.000013 0.000080 -0.000306 -0.000170 -0.000070 0.000000 11 C -0.000010 0.000000 0.000000 -0.000000 0.000018 0.007758 12 C -0.000015 0.000003 -0.000000 -0.000000 -0.000024 0.018695 13 C -0.000102 -0.000527 0.000020 -0.000013 0.002178 0.412945 14 C 0.024372 -0.009876 0.000436 0.000923 -0.009490 -0.159815 15 C -0.004600 -0.000009 -0.000006 0.000340 -0.009034 -0.083951 16 C 0.011694 -0.000661 0.000003 0.000178 -0.009485 -0.081571 17 C -0.008018 0.001665 -0.000054 0.000066 -0.002393 -0.017891 18 C -0.000620 0.000134 -0.000002 0.000055 -0.001193 0.002490 19 C 0.001071 -0.000092 -0.000000 -0.000039 -0.002487 0.011739 20 C -0.002000 0.000044 0.000005 -0.000210 0.011441 0.118475 21 C 0.005487 -0.003961 0.000471 0.001412 -0.004528 0.054589 22 C 0.063666 -0.054466 0.005821 0.007030 -0.015531 -0.003246 23 C 0.642024 -0.092581 0.012018 0.003927 -0.017898 0.004347 24 C -0.263758 0.040803 0.005711 0.001377 0.032015 0.001642 25 C -0.067866 -0.056914 0.039448 0.026928 -0.063515 -0.000381 26 C 0.005919 0.493831 -0.048700 -0.012573 0.015959 0.000388 27 C -0.014079 -0.011652 0.399057 0.028285 -0.012924 0.000081 28 C 0.001182 0.039167 -0.024536 -0.012015 0.009166 -0.000032 29 C 0.028787 -0.065553 0.026832 0.397903 0.016535 0.000185 30 C -0.031836 0.055520 -0.023365 -0.059816 0.426206 -0.000719 31 C 0.003762 0.007996 -0.070642 -0.059475 0.007751 0.000002 32 H -0.000005 0.000000 -0.000000 -0.000000 0.000002 0.001245 33 H 0.000000 0.000000 -0.000000 -0.000000 -0.000010 -0.019486 34 H 0.004711 -0.001041 0.000030 -0.000004 -0.000017 0.005823 35 H 0.000083 -0.000014 0.000001 0.000010 -0.000368 -0.000097 36 H -0.002127 0.000886 -0.000033 0.000315 -0.007333 -0.040372 37 H 0.853341 -0.051252 0.002977 -0.000028 -0.003656 -0.000044 38 H -0.051252 0.702929 -0.013675 0.000857 0.001099 -0.000008 39 H 0.002977 -0.013675 0.617551 -0.000240 0.000770 0.000000 40 H -0.000028 0.000857 -0.000240 0.612832 -0.013946 -0.000001 41 H -0.003656 0.001099 0.000770 -0.013946 0.662918 0.000309 42 H -0.000044 -0.000008 0.000000 -0.000001 0.000309 0.734596 43 H -0.000059 0.000009 -0.000000 -0.000004 0.000244 -0.021284 43 1 S 0.002360 2 F -0.000004 3 F -0.004108 4 O 0.022859 5 H -0.006897 6 N 0.001928 7 N -0.020933 8 N -0.042399 9 N -0.004251 10 N -0.000000 11 C 0.002813 12 C -0.027410 13 C 0.348430 14 C -0.077920 15 C -0.054979 16 C -0.001861 17 C 0.007572 18 C 0.000418 19 C -0.029922 20 C 0.006036 21 C 0.104872 22 C 0.068132 23 C -0.002611 24 C 0.013679 25 C 0.001012 26 C 0.000151 27 C -0.000012 28 C -0.000017 29 C -0.000166 30 C -0.000210 31 C -0.000002 32 H 0.000301 33 H 0.001363 34 H -0.005641 35 H -0.000099 36 H -0.012316 37 H -0.000059 38 H 0.000009 39 H -0.000000 40 H -0.000004 41 H 0.000244 42 H -0.021284 43 H 0.610745 Mulliken charges: 1 1 S -0.362322 2 F -0.307544 3 F -0.257582 4 O -0.555576 5 H 0.465389 6 N -0.400440 7 N -0.377122 8 N 0.269554 9 N -0.205449 10 N -0.241765 11 C 0.272887 12 C 0.278080 13 C 0.182861 14 C -0.006358 15 C 0.741647 16 C -0.090613 17 C -0.050061 18 C 0.269495 19 C -0.141246 20 C -0.211904 21 C -0.420759 22 C 0.571300 23 C 0.420429 24 C -0.160902 25 C 0.638921 26 C -0.224194 27 C -0.309756 28 C 0.746651 29 C -0.377029 30 C 0.013213 31 C -0.669530 32 H 0.022490 33 H 0.026734 34 H 0.024434 35 H 0.066342 36 H 0.012155 37 H 0.016617 38 H -0.005838 39 H 0.070999 40 H 0.075849 41 H 0.010874 42 H 0.058890 43 H 0.120180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.362322 2 F -0.307544 3 F -0.257582 4 O -0.090187 6 N -0.400440 7 N -0.377122 8 N 0.269554 9 N -0.205449 10 N -0.241765 11 C 0.295377 12 C 0.304814 13 C 0.361931 14 C -0.006358 15 C 0.741647 16 C -0.066179 17 C -0.050061 18 C 0.335837 19 C -0.141246 20 C -0.211904 21 C -0.408604 22 C 0.571300 23 C 0.437045 24 C -0.160902 25 C 0.638921 26 C -0.230033 27 C -0.238757 28 C 0.746651 29 C -0.301180 30 C 0.024087 31 C -0.669530 Electronic spatial extent (au): = 100045.0482 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0390 Y= -4.6171 Z= -2.7376 Tot= 6.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.4559 YY= -248.1824 ZZ= -298.6988 XY= 23.9957 XZ= 31.1061 YZ= -67.0247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 72.6565 YY= -11.0700 ZZ= -61.5864 XY= 23.9957 XZ= 31.1061 YZ= -67.0247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -996.5444 YYY= -4890.3631 ZZZ= -6348.3420 XYY= -190.3246 XXY= -1227.2133 XXZ= -1114.0506 XZZ= -133.8283 YZZ= -2933.5480 YYZ= -2092.3077 XYZ= 292.9155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7845.6328 YYYY= -73083.5050 ZZZZ= -118393.9656 XXXY= -7083.1081 XXXZ= -4003.4900 YYYX= -6866.4977 YYYZ= -37828.8321 ZZZX= -2330.9531 ZZZY= -58618.9495 XXYY= -10947.1839 XXZZ= -12504.1347 YYZZ= -39241.7856 XXYZ= -8407.8071 YYXZ= 967.8972 ZZXY= -150.6674 N-N= 2.858243939580D+03 E-N=-9.829992171983D+03 KE= 1.749604552932D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C21H13F2N5O1S1\JACOL\29-Jun-2023\0\\# CAM-B3LYP/6-311++G(2d,3p) TD=(N States=10) nosymm scrf=(cpcm, solvent=n-hexane)\\isavuconazole_2113413 _CAM_n-hexane_UV\\0,1\S,0,1.674455,5.298314,7.287593\F,0,-1.138052,7.9 10621,3.752531\F,0,3.818713,9.71405,3.890308\O,0,3.131787,5.688412,4.8 76417\H,0,3.392915,5.428573,3.966916\N,0,5.361974,7.361409,0.982684\N, 0,4.546619,5.968697,2.548548\N,0,5.012996,7.103274,3.124348\N,0,2.0029 87,7.549947,8.467927\N,0,-0.39702,9.351731,15.462495\C,0,4.776008,6.17 5427,1.26566\C,0,5.488605,7.918864,2.17153\C,0,4.923103,7.27641,4.5642 14\C,0,3.513674,7.003126,5.051565\C,0,2.371928,8.053204,4.904697\C,0,1 .03162,7.535128,4.535085\C,0,0.075989,8.370261,4.094226\C,0,0.272307,9 .802985,4.216079\C,0,1.549461,10.217259,4.189947\C,0,2.586998,9.407346 ,4.364611\C,0,3.01024,7.632025,6.282848\C,0,2.25907,6.940564,7.350218\ C,0,1.04185,5.497499,8.870151\C,0,1.31061,6.747804,9.347478\C,0,0.9370 91,7.290382,10.666669\C,0,0.276752,6.508451,11.620267\C,0,-0.06862,7.0 337,12.852563\C,0,0.244891,8.36206,13.155106\C,0,0.905501,9.152224,12. 211208\C,0,1.246174,8.617265,10.98069\C,0,-0.110426,8.910312,14.432046 \H,0,4.510974,5.444735,0.515153\H,0,5.902964,8.892648,2.386234\H,0,0.8 28072,6.477944,4.636228\H,0,-0.57542,10.420249,4.506646\H,0,3.61042,8. 438021,6.691622\H,0,0.516772,4.688279,9.354608\H,0,0.02898,5.475473,11 .404462\H,0,-0.579895,6.420411,13.585473\H,0,1.148275,10.182108,12.446 412\H,0,1.75784,9.222428,10.243073\H,0,5.251715,8.282803,4.804674\H,0, 5.584104,6.553574,5.04979\\Version=ES64L-G16RevA.03\HF=-1754.5350869\R MSD=4.599e-09\PG=C01 [X(C21H13F2N5O1S1)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 21 hours 18 minutes 37.3 seconds. Elapsed time: 0 days 5 hours 19 minutes 58.4 seconds. File lengths (MBytes): RWF= 4547 Int= 0 D2E= 0 Chk= 334 Scr= 1 Normal termination of Gaussian 16 at Thu Jun 29 22:35:32 2023.