Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39621.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= 39623. 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 13-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= chloroform) ---------------------------------------------------------------------- 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=7,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97615 7.92724 6.67027 F -1.99978 10.81399 2.82165 F 2.35798 9.39087 -0.06354 O 1.08591 8.42195 4.4592 N 1.12692 11.192 5.09279 N 2.1314 10.91369 5.95436 N 2.71892 12.60229 4.57701 N -0.49001 7.38204 6.48953 N 3.76526 4.25378 11.9951 C 3.05827 11.78256 5.6057 C 1.49907 12.19793 4.28233 C -0.10309 10.42807 5.11149 C -0.05569 9.19185 4.17461 C -1.34906 8.33576 4.37075 C -1.36183 7.11287 3.44286 C -1.47489 7.87824 5.80091 C -2.19235 7.23201 8.03291 C -0.87289 7.01562 7.76542 C 2.98366 4.72325 11.28252 C 0.12226 6.43359 8.68338 C -0.11397 6.37493 10.06093 C 0.81784 5.81306 10.9155 C 2.01364 5.30425 10.40006 C 2.26483 5.36534 9.02699 C 1.32399 5.92639 8.18023 C 0.06427 9.65157 2.72502 C 1.17375 9.30238 1.95947 C 1.27497 9.74379 0.6519 C 0.30809 10.53184 0.05444 C -0.80398 10.88775 0.80688 C -0.90231 10.44533 2.11253 H 4.01077 11.83224 6.1143 H 0.85716 12.59957 3.51168 H 0.92865 7.98872 5.31997 H -2.20788 8.96812 4.13665 H -2.74248 7.00709 8.93375 H -1.02708 6.78663 10.47532 H 0.62846 5.77352 11.98177 H 3.19277 4.97144 8.62909 H 1.51368 5.96896 7.115 H 1.95216 8.68873 2.39154 H 0.42674 10.85616 -0.97214 H -1.59548 11.50252 0.39547 H -0.92833 11.08314 4.83285 H -0.24656 10.10454 6.14178 H -0.47598 6.49979 3.61624 H -2.24947 6.50426 3.62734 H -1.37155 7.42135 2.39617 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976146 7.927241 6.670269 2 9 0 -1.999781 10.813994 2.821648 3 9 0 2.357981 9.390868 -0.063537 4 8 0 1.085908 8.421953 4.459198 5 7 0 1.126924 11.192005 5.092794 6 7 0 2.131399 10.913692 5.954357 7 7 0 2.718923 12.602287 4.577009 8 7 0 -0.490007 7.382040 6.489534 9 7 0 3.765255 4.253780 11.995098 10 6 0 3.058270 11.782556 5.605704 11 6 0 1.499074 12.197930 4.282334 12 6 0 -0.103091 10.428070 5.111495 13 6 0 -0.055685 9.191851 4.174607 14 6 0 -1.349058 8.335759 4.370748 15 6 0 -1.361827 7.112873 3.442858 16 6 0 -1.474885 7.878242 5.800911 17 6 0 -2.192352 7.232014 8.032912 18 6 0 -0.872893 7.015624 7.765421 19 6 0 2.983657 4.723245 11.282516 20 6 0 0.122261 6.433587 8.683378 21 6 0 -0.113968 6.374929 10.060927 22 6 0 0.817842 5.813055 10.915498 23 6 0 2.013641 5.304247 10.400057 24 6 0 2.264827 5.365342 9.026992 25 6 0 1.323991 5.926386 8.180233 26 6 0 0.064273 9.651574 2.725018 27 6 0 1.173749 9.302382 1.959469 28 6 0 1.274967 9.743788 0.651899 29 6 0 0.308090 10.531844 0.054440 30 6 0 -0.803975 10.887751 0.806875 31 6 0 -0.902306 10.445334 2.112533 32 1 0 4.010768 11.832236 6.114301 33 1 0 0.857163 12.599575 3.511682 34 1 0 0.928654 7.988717 5.319974 35 1 0 -2.207875 8.968118 4.136647 36 1 0 -2.742478 7.007085 8.933747 37 1 0 -1.027084 6.786631 10.475318 38 1 0 0.628457 5.773522 11.981766 39 1 0 3.192767 4.971440 8.629088 40 1 0 1.513682 5.968959 7.115004 41 1 0 1.952157 8.688730 2.391536 42 1 0 0.426744 10.856161 -0.972139 43 1 0 -1.595482 11.502516 0.395468 44 1 0 -0.928326 11.083144 4.832848 45 1 0 -0.246558 10.104539 6.141776 46 1 0 -0.475982 6.499787 3.616239 47 1 0 -2.249474 6.504256 3.627342 48 1 0 -1.371549 7.421353 2.396172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.909024 0.000000 3 F 8.714313 5.416611 0.000000 4 O 4.651221 4.233782 4.797093 0.000000 5 N 5.475609 3.882947 5.598870 2.841886 0.000000 6 N 5.959735 5.185601 6.211713 3.088254 1.352301 7 N 7.659739 5.342794 5.654923 4.489522 2.188468 8 N 2.551626 5.245104 7.422208 2.772578 4.368201 9 N 9.343158 12.665869 13.182593 9.019000 10.136151 10 C 7.239539 5.854311 6.192808 4.061815 2.083729 11 C 6.630883 4.036195 5.244417 3.802629 1.344331 12 C 4.115625 2.998294 5.823540 2.421511 1.448062 13 C 4.044337 2.870776 4.881317 1.406047 2.498449 14 C 2.846419 2.994128 5.875226 2.438096 3.848373 15 C 3.699379 3.806729 5.596520 2.956018 5.055244 16 C 1.735502 4.215467 7.167332 2.941679 4.272220 17 C 1.718857 6.326526 9.535128 4.993433 5.945033 18 C 2.540487 6.335486 8.796187 4.092160 5.346434 19 C 8.188874 11.555006 12.284588 7.989966 9.143575 20 C 3.985441 7.619115 9.500130 4.767170 6.045178 21 C 4.700883 8.698779 10.849479 6.083533 7.030390 22 C 6.073393 9.922641 11.649549 6.968645 7.933002 23 C 6.759393 10.192995 11.238587 6.773078 7.976152 24 C 6.291682 9.294137 9.942397 5.621162 7.121990 25 C 4.977408 7.978133 9.001751 4.486718 6.107197 26 C 5.270909 2.370839 3.620097 2.358620 3.018032 27 C 6.426840 3.619339 2.345802 2.651701 3.659316 28 C 7.588978 4.071502 1.345110 4.034664 4.673414 29 C 7.831945 3.614321 2.348999 4.945557 5.146971 30 C 6.918261 2.344078 3.605030 4.794922 4.710631 31 C 5.604870 1.357647 4.059144 3.681562 3.682017 32 H 8.023407 6.928570 6.845266 4.787923 3.125688 33 H 6.819211 3.438979 5.032936 4.289829 2.133996 34 H 4.132135 4.774888 5.743796 0.976400 3.217449 35 H 2.844803 2.275914 6.218304 3.354302 4.120774 36 H 2.454510 7.238916 10.613587 6.056400 6.873045 37 H 4.424730 8.703129 11.371375 6.582759 7.281390 38 H 6.770795 10.780619 12.695108 7.988271 8.778745 39 H 7.115421 9.737780 9.787234 5.808001 7.447719 40 H 4.918456 7.365575 7.997109 3.640532 5.614190 41 H 6.570814 4.507722 2.585551 2.257606 3.774148 42 H 8.863669 4.503623 2.588883 5.988262 6.114446 43 H 7.352683 2.554187 4.505509 5.761391 5.438086 44 H 4.186813 2.294642 6.134998 3.358376 2.074482 45 H 3.531371 3.821043 6.767485 2.727202 2.041910 46 H 4.197088 4.643891 5.470873 2.616257 5.173629 47 H 3.436909 4.391507 6.571435 3.936282 5.960084 48 H 4.593317 3.476452 4.882474 3.361008 5.266114 6 7 8 9 10 6 N 0.000000 7 N 2.256906 0.000000 8 N 4.430660 6.419187 0.000000 9 N 9.138625 11.216970 7.629187 0.000000 10 C 1.317412 1.358429 5.721535 9.899831 0.000000 11 C 2.201082 1.318472 5.658708 11.301850 2.086848 12 C 2.437045 3.602313 3.365560 10.023470 3.474634 13 C 3.303874 4.414912 2.970343 10.007208 4.296104 14 C 4.611631 5.898667 2.477257 10.047361 5.729753 15 C 5.740773 6.933432 3.180370 10.373148 6.783885 16 C 4.716226 6.434482 1.300155 8.886155 5.985922 17 C 6.047311 8.056284 2.302716 7.749960 7.359878 18 C 5.244107 7.367355 1.381575 6.857869 6.545385 19 C 8.212019 10.349551 6.489084 1.157180 9.059008 20 C 5.617431 7.852247 2.467263 5.384278 6.834010 21 C 6.519659 8.768045 3.729682 4.825833 7.691199 22 C 7.235665 9.480729 4.874561 3.504871 8.297492 23 C 7.158491 9.363050 5.087010 2.591484 8.126842 24 C 6.343743 8.507757 4.253807 3.506638 7.315422 25 C 5.520838 7.713411 2.875410 4.828103 6.628020 26 C 4.036655 4.379925 4.430529 11.347591 4.669417 27 C 4.412771 4.486474 5.193966 11.529013 4.795593 28 C 5.497109 5.065818 6.539952 12.845617 5.645966 29 C 6.187025 5.527430 7.208929 13.926428 6.320151 30 C 5.925678 5.437311 6.684400 13.786362 6.224658 31 C 4.917554 4.882560 5.358348 12.561312 5.447620 32 H 2.097935 2.150607 6.340506 9.595678 1.080922 33 H 3.229944 2.145013 6.156715 12.250618 3.146001 34 H 3.225603 5.004207 1.936111 8.158023 4.360060 35 H 5.091034 6.137951 3.317046 10.938854 6.149103 36 H 6.920478 8.950662 3.344906 7.700854 8.217644 37 H 6.888232 9.090901 4.065641 5.629527 8.084709 38 H 8.062868 10.287493 5.831201 3.485584 9.092120 39 H 6.602352 8.652959 4.894028 3.488954 7.453203 40 H 5.116548 7.203823 2.530372 5.641519 6.201746 41 H 4.204316 4.547543 4.946230 10.732405 4.596316 42 H 7.133408 6.252686 8.281697 14.929378 7.145009 43 H 6.718452 6.108099 7.438954 14.691259 6.991594 44 H 3.263191 3.959252 4.078591 10.952979 4.120611 45 H 2.518836 4.181067 2.755395 9.197141 3.744997 46 H 5.634518 6.954927 3.005726 9.655978 6.660072 47 H 6.637030 7.922930 3.472517 10.548031 7.742513 48 H 6.093255 6.951984 4.187395 11.338415 6.996033 11 12 13 14 15 11 C 0.000000 12 C 2.527221 0.000000 13 C 3.386058 1.551852 0.000000 14 C 4.799587 2.545369 1.563387 0.000000 15 C 5.894682 3.919094 2.561955 1.535120 0.000000 16 C 5.459873 2.976363 2.526769 1.506825 2.481730 17 C 7.235591 4.807750 4.826264 3.916739 4.666108 18 C 6.679403 4.390980 4.277586 3.673322 4.351214 19 C 10.347823 8.952907 8.929077 8.921615 9.276518 20 C 7.381900 5.363304 5.288544 4.937795 5.488806 21 C 8.360705 6.397261 6.525888 6.143976 6.774995 22 C 9.231986 7.472144 7.590713 7.341202 7.891821 23 C 9.231153 7.661789 7.625733 7.539919 7.941507 24 C 8.353587 6.824175 6.600954 6.600314 6.883970 25 C 7.386240 5.631951 5.349001 5.240462 5.573517 26 C 3.311769 2.515200 1.525465 2.537184 2.999010 27 C 3.726357 3.582284 2.535855 3.621213 3.663815 28 C 4.387835 4.717550 3.805882 4.764230 4.654444 29 C 4.697805 5.074805 4.347837 5.118539 5.095033 30 C 4.370288 4.385464 3.844169 4.417122 4.637813 31 C 3.680524 3.103678 2.557369 3.122408 3.617488 32 H 3.130246 4.461069 5.222077 6.632727 7.633726 33 H 1.080404 2.863027 3.589616 4.877041 5.918830 34 H 4.372591 2.656766 1.930886 2.491875 3.088199 35 H 4.918778 2.740785 2.164121 1.091901 2.153851 36 H 8.159122 5.768805 5.885701 4.952570 5.662795 37 H 8.603295 6.548621 6.813784 6.306286 7.047977 38 H 10.065398 8.330702 8.550132 8.270624 8.869501 39 H 8.601455 7.280862 6.943105 7.076742 7.226828 40 H 6.842829 5.148949 4.636365 4.618221 4.802265 41 H 4.011843 3.827209 2.732014 3.865215 3.817210 42 H 5.528085 6.121649 5.430622 6.168658 6.058332 43 H 5.016732 5.061875 4.689567 5.088411 5.348845 44 H 2.727285 1.089853 2.184439 2.817566 4.228835 45 H 3.299552 1.089373 2.176967 2.735074 4.180676 46 H 6.067402 4.219745 2.781301 2.168488 1.091172 47 H 6.848252 4.712323 3.512175 2.172051 1.091955 48 H 5.883347 4.245269 2.833548 2.176142 1.091241 16 17 18 19 20 16 C 0.000000 17 C 2.431912 0.000000 18 C 2.228408 1.363579 0.000000 19 C 7.738255 6.606430 5.700696 0.000000 20 C 3.598127 2.533382 1.473684 4.227100 0.000000 21 C 4.718027 3.027725 2.501161 3.716937 1.398887 22 C 5.973324 4.402728 3.771968 2.452171 2.418936 23 C 6.320396 5.197118 4.266403 1.434304 2.792797 24 C 5.541454 4.933468 3.763015 2.452834 2.418637 25 C 4.159882 3.753803 2.486927 3.718360 1.398057 26 C 3.869733 6.254628 5.764735 10.297670 6.772064 27 C 4.878536 7.245948 6.567121 10.543409 7.385565 28 C 6.128154 8.532916 7.915704 11.880046 8.763037 29 C 6.575905 8.988721 8.556737 12.921616 9.554518 30 C 5.869213 8.216302 7.963635 12.731314 9.095977 31 C 4.530115 6.858610 6.612028 11.486148 7.766586 32 H 6.769392 7.957500 7.055217 8.848907 7.132044 33 H 5.741951 7.651913 7.229654 11.266961 8.081208 34 H 2.453672 4.203964 3.189466 7.101989 3.792253 35 H 2.120113 4.265581 4.331560 9.799714 5.703170 36 H 3.490038 1.079229 2.204633 6.597065 2.932288 37 H 4.821019 2.742547 2.723923 4.582049 2.157935 38 H 6.859800 5.067308 4.644829 2.671891 3.401659 39 H 6.183450 5.870701 4.631868 2.673202 3.401298 40 H 3.782028 4.021511 2.685943 4.591382 2.147494 41 H 4.901566 7.150112 6.297526 9.789719 6.929752 42 H 7.639267 10.054106 9.632431 13.940123 10.624541 43 H 6.509126 8.770632 8.658553 13.618181 9.865806 44 H 3.392237 5.164240 5.014756 9.866618 6.127699 45 H 2.565419 3.951444 3.545408 8.112942 4.480140 46 H 2.769610 4.794693 4.199921 8.596337 5.102761 47 H 2.685559 4.465640 4.390919 9.442423 5.585125 48 H 3.436812 5.699334 5.407597 10.257422 6.537286 21 22 23 24 25 21 C 0.000000 22 C 1.383569 0.000000 23 C 2.405845 1.398034 0.000000 24 C 2.783335 2.420882 1.397188 0.000000 25 C 2.409549 2.784009 2.406303 1.384537 0.000000 26 C 8.036401 9.076677 9.033577 7.932786 6.724826 27 C 8.709869 9.618343 9.377315 8.163370 7.079394 28 C 10.090003 11.000050 10.736934 9.502252 8.441017 29 C 10.843793 11.852822 11.716163 10.536994 9.395255 30 C 10.318874 11.426596 11.451795 10.367491 9.138369 31 C 8.964744 10.095004 10.179223 9.145862 7.886335 32 H 7.897563 8.335275 8.060450 7.304300 6.809252 33 H 9.087460 10.043649 10.099949 9.205123 8.157496 34 H 5.115467 6.004638 5.847292 4.733861 3.548321 35 H 6.797512 8.066115 8.394966 7.543244 6.170640 36 H 2.929031 4.246048 5.260265 5.270400 4.274560 37 H 1.083974 2.131985 3.383657 3.867090 3.396320 38 H 2.145346 1.083678 2.154242 3.402206 3.867659 39 H 3.867097 3.402390 2.153469 1.083771 2.146093 40 H 3.390062 3.866814 3.388713 2.141091 1.082824 41 H 8.272974 9.067199 8.694534 7.427782 6.444699 42 H 11.920669 12.919048 12.754169 11.554664 10.434254 43 H 11.041201 12.201030 12.310000 11.272537 10.010950 44 H 7.082604 8.235385 8.546615 7.776910 6.547524 45 H 5.411776 6.506781 6.803254 6.090280 4.907025 46 H 6.456055 7.444781 7.324461 6.170514 4.939507 47 H 6.779980 7.937468 8.092209 7.129675 5.816563 48 H 7.837409 8.941978 8.944486 7.836976 6.554100 26 27 28 29 30 26 C 0.000000 27 C 1.392457 0.000000 28 C 2.402521 1.383772 0.000000 29 C 2.822465 2.426948 1.383055 0.000000 30 C 2.441569 2.784468 2.377955 1.389070 0.000000 31 C 1.392648 2.374820 2.714063 2.389203 1.382080 32 H 5.640687 5.631294 6.456319 7.219609 7.227902 33 H 3.152495 3.658015 4.063058 4.065651 3.606342 34 H 3.200944 3.616460 4.999113 5.880344 5.636884 35 H 2.760881 4.035742 4.987517 5.043782 4.091859 36 H 7.308864 8.321405 9.603042 10.028558 9.212134 37 H 8.334633 9.148352 10.513980 11.153654 10.504654 38 H 10.052113 10.639391 12.022765 12.845442 12.372768 39 H 8.157768 8.204713 9.491512 10.619041 10.590736 40 H 5.910534 6.148724 7.488528 8.492640 8.328177 41 H 2.145317 1.081282 2.144311 3.400300 3.865632 42 H 3.905302 3.400966 2.143445 1.083109 2.163460 43 H 3.406989 3.867212 3.376146 2.163814 1.083363 44 H 2.734519 3.980721 4.912098 4.966472 4.032629 45 H 3.460640 4.489145 5.708233 6.127470 5.420821 46 H 3.319625 3.649800 4.730399 5.436788 5.220568 47 H 4.009143 4.725438 5.636445 5.960556 5.409208 48 H 2.672753 3.194921 3.929407 4.240289 3.855376 31 32 33 34 35 31 C 0.000000 32 H 6.486597 0.000000 33 H 3.113536 4.160248 0.000000 34 H 4.435658 4.990293 4.953286 0.000000 35 H 2.825547 7.126416 4.792966 3.492464 0.000000 36 H 7.857274 8.765711 8.580918 5.244060 5.209954 37 H 9.128957 8.358023 9.264606 5.643358 6.806754 38 H 11.025916 9.087089 10.880700 7.026854 8.932867 39 H 9.444502 7.352809 9.477939 5.018008 8.082227 40 H 7.134399 6.450958 7.574960 2.764745 5.631656 41 H 3.363251 5.289470 4.212891 3.180146 4.519882 42 H 3.383837 8.000974 4.830052 6.932881 6.050258 43 H 2.132238 8.015223 4.114583 6.555060 4.560112 44 H 2.794207 5.157316 2.689426 3.641585 2.568127 45 H 4.096455 4.594618 3.789565 2.556009 3.026344 46 H 4.243846 7.403124 6.244647 2.663199 3.059891 47 H 4.431885 8.588537 6.842330 3.894756 2.516295 48 H 3.073288 7.889848 5.746782 3.763171 2.474101 36 37 38 39 40 36 H 0.000000 37 H 2.316812 0.000000 38 H 4.709066 2.456948 0.000000 39 H 6.282022 4.950821 4.296449 0.000000 40 H 4.743462 4.291362 4.950474 2.471198 0.000000 41 H 8.226059 8.822777 10.110546 7.366438 5.468141 42 H 11.089902 12.235970 13.916809 11.595878 9.511470 43 H 9.717341 11.142981 13.115242 11.548800 9.243339 44 H 6.059932 7.092760 9.040060 8.291428 6.109544 45 H 4.859932 5.513377 7.323172 6.660659 4.598765 46 H 5.802607 6.887159 8.469315 6.397204 4.059790 47 H 5.352927 6.961950 8.866389 7.548839 5.158650 48 H 6.692604 8.111358 9.929702 8.104585 5.718512 41 42 43 44 45 41 H 0.000000 42 H 4.282400 0.000000 43 H 4.948477 2.525376 0.000000 44 H 4.471063 5.965368 4.506807 0.000000 45 H 4.571998 7.185128 6.065805 1.770810 0.000000 46 H 3.491021 6.391097 6.054250 4.763603 4.407404 47 H 4.894165 6.874332 5.987931 4.915780 4.826602 48 H 3.557146 5.135882 4.550698 4.420696 4.742852 46 47 48 46 H 0.000000 47 H 1.773532 0.000000 48 H 1.771973 1.768502 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2303111 0.0724361 0.0654473 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4797337683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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= 48. 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-07 NBFU= 1059 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2804 2685. Error on total polarization charges = 0.01835 SCF Done: E(RCAM-B3LYP) = -1795.20929885 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0029 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= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11899165D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2804 2685. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 2 New state 5 was old state 10 New state 6 was old state 12 New state 7 was old state 16 New state 8 was old state 4 New state 9 was old state 8 New state 10 was old state 13 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 152 NMult 140 NNew 12 Iteration 8 Dimension 164 NMult 152 NNew 12 Iteration 9 Dimension 174 NMult 164 NNew 10 Iteration 10 Dimension 178 NMult 174 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.9054 1.0475 -1.4547 6.8439 0.7585 2 -0.0459 -0.1828 0.6884 0.5095 0.0613 3 0.1806 -0.6563 1.1773 1.8495 0.2365 4 -0.1091 -0.0403 0.0157 0.0138 0.0018 5 0.0926 0.1197 -0.3438 0.1411 0.0198 6 -0.0296 0.0670 0.1947 0.0433 0.0061 7 0.7297 -0.4850 0.3294 0.8761 0.1262 8 0.7555 -0.1024 -1.2254 2.0830 0.3047 9 0.0622 -0.1032 0.3676 0.1497 0.0221 10 -0.4347 -0.0429 0.3705 0.3280 0.0499 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3167 -0.1736 0.2413 0.1887 0.7567 2 0.0087 0.0331 -0.1239 0.0165 0.0610 3 -0.0335 0.1263 -0.2275 0.0688 0.2393 4 0.0223 0.0073 -0.0020 0.0006 0.0019 5 -0.0197 -0.0259 0.0720 0.0062 0.0198 6 0.0072 -0.0115 -0.0401 0.0018 0.0056 7 -0.1581 0.1053 -0.0713 0.0412 0.1270 8 -0.1659 0.0237 0.2704 0.1012 0.3076 9 -0.0137 0.0230 -0.0808 0.0073 0.0218 10 0.0991 0.0104 -0.0846 0.0171 0.0499 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7272 5.0328 -3.8137 2 -2.1432 -0.2246 -0.2410 3 -5.0664 -1.3131 0.2081 4 -0.4031 -0.7462 -0.7698 5 0.7752 -0.0394 -0.4606 6 0.0014 0.3847 -0.0688 7 -2.8372 -3.0744 1.7059 8 2.7344 -3.7905 2.0255 9 -1.5410 -0.3435 0.1562 10 -0.8601 1.8488 -1.5024 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0215 -4.1998 8.2017 3.5843 5.7144 -0.0749 2 -0.1187 0.9622 -3.6103 0.2092 -0.0310 -1.1575 3 -1.0273 3.7797 -3.8897 -0.0368 -0.5936 -2.2384 4 -0.5108 -0.2241 -1.2690 0.9068 -0.3064 1.0507 5 -0.1110 -0.7844 2.0324 -0.4368 -0.1764 0.7621 6 0.0143 -0.3706 -1.5165 0.0722 0.1035 -0.4803 7 -0.6968 2.4984 -1.8750 -1.5231 -2.9511 0.8777 8 -0.1079 0.3713 8.6694 -1.9221 -2.3826 3.7077 9 -0.0829 0.6193 -0.7946 -0.3815 -0.0603 -1.4456 10 0.1966 0.7228 -2.6576 1.1819 1.4190 -1.2536 <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 1 133.8993 10.5196 -59.1837 28.4117 89.69 2 -4.8381 53.2579 -33.2994 5.0402 89.21 3 -239.3744 347.8148 -269.4801 -53.6799 91.82 4 -6.3583 32.5991 -73.2802 -15.6798 118.49 5 -114.6046 -53.6752 8.9567 -53.1077 131.65 6 -5.6289 3.6847 -3.6133 -1.8525 95.79 7 -42.5624 130.0355 -77.5618 3.3038 89.81 8 -8.6301 -2.3308 24.9342 4.6578 89.85 9 18.6504 -3.9023 -12.7188 0.6764 89.73 10 48.9310 27.3281 113.1487 63.1359 79.35 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 7717.1447 -3727.9217 -3923.1277 22.0318 2 -69.5950 -29.0330 117.3273 6.2331 3 647.0886 -609.4261 -173.2841 -45.2072 4 -31.1140 -21.2518 8.5512 -14.6049 5 -50.7770 3.3384 -111.9775 -53.1387 6 0.0299 -18.2306 9.4734 -2.9091 7 1463.9521 -1054.3791 -397.3438 4.0764 8 -1460.9366 -274.5423 1755.2546 6.5919 9 67.7468 -25.0803 -40.6115 0.6850 10 -264.4047 56.1490 393.6017 61.7820 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.6035 -0.1818 -0.3511 1.1364 0.7576 2 -0.0004 -0.0060 -0.0853 0.0917 0.0611 3 -0.0060 -0.0829 -0.2679 0.3568 0.2379 4 -0.0024 -0.0003 -0.0000 0.0028 0.0018 5 -0.0018 -0.0031 -0.0248 0.0297 0.0198 6 -0.0002 -0.0008 -0.0078 0.0088 0.0059 7 -0.1153 -0.0511 -0.0235 0.1899 0.1266 8 -0.1254 -0.0024 -0.3314 0.4592 0.3061 9 -0.0009 -0.0024 -0.0297 0.0329 0.0220 10 -0.0431 -0.0004 -0.0313 0.0748 0.0499 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5238 eV 274.07 nm f=0.7585 =0.000 113 -> 114 0.68466 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04305213 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 4.9101 eV 252.51 nm f=0.0613 =0.000 109 -> 114 0.48959 113 -> 115 0.36567 113 -> 116 -0.16249 113 -> 117 0.14459 113 -> 118 -0.16618 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2190 eV 237.56 nm f=0.2365 =0.000 108 -> 115 0.10112 109 -> 114 -0.21756 110 -> 120 0.12192 112 -> 115 -0.12084 112 -> 116 -0.31504 113 -> 115 0.44377 113 -> 117 -0.14107 113 -> 118 0.18505 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2638 eV 235.54 nm f=0.0018 =0.000 109 -> 114 -0.13823 110 -> 120 -0.21693 112 -> 115 0.20892 112 -> 116 0.45578 113 -> 115 0.26778 113 -> 116 -0.11809 113 -> 118 0.13867 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7237 eV 216.62 nm f=0.0198 =0.000 103 -> 114 -0.12103 103 -> 115 -0.14721 105 -> 114 -0.14583 105 -> 115 -0.20768 107 -> 114 0.28749 107 -> 115 0.35792 107 -> 117 -0.10232 107 -> 118 0.14855 112 -> 114 0.10150 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7720 eV 214.80 nm f=0.0061 =0.000 107 -> 115 0.10141 113 -> 118 0.27958 113 -> 119 0.24461 113 -> 122 -0.26725 113 -> 124 -0.23730 113 -> 125 0.19301 113 -> 127 -0.11929 113 -> 131 -0.17190 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8808 eV 210.83 nm f=0.1262 =0.000 104 -> 115 0.17569 106 -> 114 0.15518 108 -> 114 0.42688 109 -> 114 -0.18380 110 -> 114 0.18258 111 -> 114 0.14449 112 -> 114 -0.16209 113 -> 117 0.17622 113 -> 118 -0.15540 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9714 eV 207.63 nm f=0.3047 =0.000 108 -> 114 -0.23571 109 -> 114 -0.32298 113 -> 115 0.11261 113 -> 116 -0.13814 113 -> 117 0.38769 113 -> 118 -0.18563 113 -> 119 0.16138 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0344 eV 205.46 nm f=0.0221 =0.000 110 -> 115 0.19062 110 -> 116 0.40272 112 -> 115 -0.10804 112 -> 120 0.42000 112 -> 123 -0.15473 113 -> 116 0.10475 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2126 eV 199.57 nm f=0.0499 =0.000 109 -> 114 0.10211 113 -> 116 0.13451 113 -> 117 0.37447 113 -> 118 0.39056 113 -> 121 0.14017 113 -> 122 0.11479 113 -> 131 0.16708 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97563 -24.78503 -24.77613 -19.20397 -14.48248 Alpha occ. eigenvalues -- -14.41854 -14.41217 -14.39988 -14.38659 -10.35005 Alpha occ. eigenvalues -- -10.34631 -10.34167 -10.33788 -10.31900 -10.30847 Alpha occ. eigenvalues -- -10.30274 -10.30270 -10.30169 -10.29712 -10.29471 Alpha occ. eigenvalues -- -10.28988 -10.28569 -10.28510 -10.27985 -10.27908 Alpha occ. eigenvalues -- -10.27533 -10.27297 -10.27258 -10.26944 -10.26917 Alpha occ. eigenvalues -- -10.24529 -8.06405 -6.02777 -6.02391 -6.02119 Alpha occ. eigenvalues -- -1.33042 -1.32372 -1.17827 -1.13257 -1.07985 Alpha occ. eigenvalues -- -1.00909 -0.99996 -0.97763 -0.97696 -0.93896 Alpha occ. eigenvalues -- -0.92096 -0.90675 -0.89515 -0.87203 -0.85972 Alpha occ. eigenvalues -- -0.85172 -0.83357 -0.82377 -0.76512 -0.75015 Alpha occ. eigenvalues -- -0.73494 -0.72502 -0.71668 -0.71253 -0.69520 Alpha occ. eigenvalues -- -0.68146 -0.67802 -0.64900 -0.64734 -0.63261 Alpha occ. eigenvalues -- -0.62554 -0.62253 -0.60804 -0.60254 -0.58543 Alpha occ. eigenvalues -- -0.57494 -0.57043 -0.56295 -0.55776 -0.55386 Alpha occ. eigenvalues -- -0.54363 -0.54049 -0.53099 -0.52817 -0.52509 Alpha occ. eigenvalues -- -0.51631 -0.51407 -0.51306 -0.50748 -0.50272 Alpha occ. eigenvalues -- -0.49602 -0.48755 -0.48366 -0.47966 -0.47086 Alpha occ. eigenvalues -- -0.46233 -0.45726 -0.45565 -0.44907 -0.44518 Alpha occ. eigenvalues -- -0.44093 -0.43846 -0.43143 -0.42678 -0.41820 Alpha occ. eigenvalues -- -0.41347 -0.41060 -0.37723 -0.36934 -0.36329 Alpha occ. eigenvalues -- -0.36010 -0.35968 -0.35530 -0.33901 -0.33495 Alpha occ. eigenvalues -- -0.33088 -0.31382 -0.29606 Alpha virt. eigenvalues -- -0.03812 -0.00573 0.00314 0.00942 0.01246 Alpha virt. eigenvalues -- 0.01635 0.02134 0.02187 0.02586 0.02726 Alpha virt. eigenvalues -- 0.02901 0.03567 0.03871 0.04413 0.04473 Alpha virt. eigenvalues -- 0.04668 0.04819 0.04971 0.05574 0.05821 Alpha virt. eigenvalues -- 0.06173 0.06454 0.06704 0.06752 0.07262 Alpha virt. eigenvalues -- 0.07456 0.07530 0.07753 0.08090 0.08648 Alpha virt. eigenvalues -- 0.08894 0.09208 0.09532 0.09908 0.10109 Alpha virt. eigenvalues -- 0.10252 0.10651 0.10797 0.11239 0.11545 Alpha virt. eigenvalues -- 0.11763 0.12084 0.12406 0.12434 0.12642 Alpha virt. eigenvalues -- 0.12806 0.13031 0.13140 0.13514 0.13832 Alpha virt. eigenvalues -- 0.14135 0.14208 0.14402 0.14576 0.14602 Alpha virt. eigenvalues -- 0.14800 0.14891 0.15077 0.15430 0.15468 Alpha virt. eigenvalues -- 0.15644 0.15893 0.16142 0.16594 0.16670 Alpha virt. eigenvalues -- 0.16818 0.16986 0.17117 0.17185 0.17502 Alpha virt. eigenvalues -- 0.17878 0.18187 0.18421 0.18515 0.18643 Alpha virt. eigenvalues -- 0.18875 0.19070 0.19357 0.19647 0.19927 Alpha virt. eigenvalues -- 0.20177 0.20350 0.20587 0.20802 0.20837 Alpha virt. eigenvalues -- 0.21179 0.21518 0.21611 0.21897 0.22172 Alpha virt. eigenvalues -- 0.22579 0.22645 0.22911 0.23251 0.23454 Alpha virt. eigenvalues -- 0.23578 0.23820 0.24008 0.24296 0.24584 Alpha virt. eigenvalues -- 0.24784 0.24837 0.25264 0.25655 0.25992 Alpha virt. eigenvalues -- 0.26156 0.26346 0.26386 0.26686 0.27042 Alpha virt. eigenvalues -- 0.27461 0.27607 0.27681 0.27823 0.28181 Alpha virt. eigenvalues -- 0.28332 0.28666 0.28810 0.29094 0.29260 Alpha virt. eigenvalues -- 0.29452 0.29593 0.29845 0.30034 0.30247 Alpha virt. eigenvalues -- 0.30320 0.30593 0.30800 0.30850 0.31252 Alpha virt. eigenvalues -- 0.31413 0.31657 0.31712 0.31934 0.32249 Alpha virt. eigenvalues -- 0.32508 0.32630 0.32894 0.33122 0.33409 Alpha virt. eigenvalues -- 0.33533 0.33824 0.34143 0.34406 0.34654 Alpha virt. eigenvalues -- 0.34772 0.35211 0.35652 0.35774 0.35879 Alpha virt. eigenvalues -- 0.36705 0.36831 0.36882 0.37047 0.37513 Alpha virt. eigenvalues -- 0.37589 0.37883 0.38083 0.38632 0.38836 Alpha virt. eigenvalues -- 0.39324 0.39520 0.39644 0.40181 0.40383 Alpha virt. eigenvalues -- 0.40526 0.41411 0.41590 0.41816 0.42063 Alpha virt. eigenvalues -- 0.42678 0.42829 0.43015 0.43691 0.44052 Alpha virt. eigenvalues -- 0.44339 0.44783 0.44939 0.44991 0.45361 Alpha virt. eigenvalues -- 0.45626 0.45753 0.45821 0.46600 0.46868 Alpha virt. eigenvalues -- 0.47095 0.47386 0.48247 0.48520 0.48860 Alpha virt. eigenvalues -- 0.49088 0.49406 0.49626 0.50129 0.50397 Alpha virt. eigenvalues -- 0.50578 0.51196 0.51253 0.51502 0.51853 Alpha virt. eigenvalues -- 0.52149 0.52242 0.52793 0.53128 0.53621 Alpha virt. eigenvalues -- 0.53739 0.53988 0.54152 0.54779 0.55215 Alpha virt. eigenvalues -- 0.55345 0.55745 0.55990 0.56320 0.56668 Alpha virt. eigenvalues -- 0.57389 0.57945 0.58233 0.58484 0.58899 Alpha virt. eigenvalues -- 0.59547 0.59598 0.60166 0.60573 0.60675 Alpha virt. eigenvalues -- 0.60948 0.61329 0.62314 0.62366 0.62555 Alpha virt. eigenvalues -- 0.63040 0.63607 0.63901 0.64084 0.64114 Alpha virt. eigenvalues -- 0.64472 0.65005 0.65132 0.65608 0.66141 Alpha virt. eigenvalues -- 0.66512 0.66644 0.67031 0.67645 0.67887 Alpha virt. eigenvalues -- 0.68213 0.68302 0.68760 0.69093 0.69435 Alpha virt. eigenvalues -- 0.69782 0.70215 0.70286 0.70840 0.71080 Alpha virt. eigenvalues -- 0.71525 0.71886 0.72091 0.72131 0.72529 Alpha virt. eigenvalues -- 0.72890 0.73121 0.73673 0.73955 0.74221 Alpha virt. eigenvalues -- 0.74569 0.75131 0.75351 0.75618 0.76405 Alpha virt. eigenvalues -- 0.76598 0.77201 0.77470 0.77771 0.78143 Alpha virt. eigenvalues -- 0.78387 0.78631 0.78750 0.78988 0.79393 Alpha virt. eigenvalues -- 0.79601 0.79981 0.80372 0.80617 0.80831 Alpha virt. eigenvalues -- 0.81070 0.81310 0.82135 0.82198 0.82404 Alpha virt. eigenvalues -- 0.82566 0.83153 0.83382 0.83763 0.84087 Alpha virt. eigenvalues -- 0.84135 0.84714 0.85245 0.85433 0.86052 Alpha virt. eigenvalues -- 0.86228 0.86701 0.86865 0.86925 0.87474 Alpha virt. eigenvalues -- 0.87724 0.88110 0.88587 0.88682 0.88932 Alpha virt. eigenvalues -- 0.89615 0.89905 0.90304 0.90619 0.91247 Alpha virt. eigenvalues -- 0.91748 0.92123 0.92242 0.92560 0.92791 Alpha virt. eigenvalues -- 0.93406 0.93636 0.93915 0.94047 0.94350 Alpha virt. eigenvalues -- 0.94724 0.94816 0.94962 0.95470 0.95982 Alpha virt. eigenvalues -- 0.96184 0.96452 0.97255 0.97469 0.97757 Alpha virt. eigenvalues -- 0.98039 0.98374 0.98629 0.99322 0.99377 Alpha virt. eigenvalues -- 0.99760 0.99993 1.00325 1.00672 1.00995 Alpha virt. eigenvalues -- 1.01589 1.01981 1.02619 1.02703 1.02909 Alpha virt. eigenvalues -- 1.03504 1.03932 1.04196 1.04647 1.04779 Alpha virt. eigenvalues -- 1.05081 1.05435 1.05822 1.06319 1.06878 Alpha virt. eigenvalues -- 1.07579 1.07612 1.07892 1.08514 1.08874 Alpha virt. eigenvalues -- 1.09348 1.09973 1.10369 1.10601 1.11037 Alpha virt. eigenvalues -- 1.11268 1.12309 1.12474 1.13015 1.13411 Alpha virt. eigenvalues -- 1.14080 1.14722 1.15179 1.15345 1.16018 Alpha virt. eigenvalues -- 1.16132 1.16658 1.16913 1.17335 1.17602 Alpha virt. eigenvalues -- 1.18376 1.19497 1.20516 1.20844 1.21546 Alpha virt. eigenvalues -- 1.22020 1.22249 1.22600 1.23208 1.23649 Alpha virt. eigenvalues -- 1.24049 1.24468 1.25184 1.25311 1.25953 Alpha virt. eigenvalues -- 1.26226 1.26723 1.27562 1.28013 1.28518 Alpha virt. eigenvalues -- 1.29208 1.29737 1.30184 1.30926 1.31080 Alpha virt. eigenvalues -- 1.31877 1.32226 1.32704 1.33215 1.33753 Alpha virt. eigenvalues -- 1.34912 1.35205 1.35473 1.36357 1.36758 Alpha virt. eigenvalues -- 1.37455 1.38186 1.38902 1.39535 1.39748 Alpha virt. eigenvalues -- 1.40179 1.40861 1.41173 1.42052 1.42508 Alpha virt. eigenvalues -- 1.42785 1.44285 1.44628 1.44925 1.45550 Alpha virt. eigenvalues -- 1.46153 1.47059 1.47222 1.47947 1.48090 Alpha virt. eigenvalues -- 1.48734 1.49520 1.49735 1.49831 1.50071 Alpha virt. eigenvalues -- 1.50990 1.51473 1.51578 1.52346 1.53255 Alpha virt. eigenvalues -- 1.53728 1.54080 1.55064 1.55161 1.56056 Alpha virt. eigenvalues -- 1.56214 1.57451 1.57618 1.57971 1.58636 Alpha virt. eigenvalues -- 1.59190 1.59237 1.60311 1.61859 1.62416 Alpha virt. eigenvalues -- 1.63077 1.63365 1.63799 1.64157 1.65328 Alpha virt. eigenvalues -- 1.66243 1.66608 1.67247 1.68330 1.69590 Alpha virt. eigenvalues -- 1.70473 1.71226 1.72774 1.73256 1.73562 Alpha virt. eigenvalues -- 1.74304 1.74860 1.75492 1.77191 1.77448 Alpha virt. eigenvalues -- 1.77853 1.78713 1.79109 1.79885 1.80308 Alpha virt. eigenvalues -- 1.82132 1.82905 1.83802 1.83931 1.85552 Alpha virt. eigenvalues -- 1.85776 1.86086 1.86287 1.87811 1.88451 Alpha virt. eigenvalues -- 1.89905 1.90608 1.91376 1.92511 1.93272 Alpha virt. eigenvalues -- 1.93522 1.94219 1.94960 1.95378 1.96670 Alpha virt. eigenvalues -- 1.96710 1.97314 1.99336 2.00626 2.01969 Alpha virt. eigenvalues -- 2.02763 2.03248 2.04685 2.05832 2.06099 Alpha virt. eigenvalues -- 2.06343 2.07611 2.08298 2.08799 2.10232 Alpha virt. eigenvalues -- 2.10957 2.11078 2.12245 2.12615 2.13292 Alpha virt. eigenvalues -- 2.14410 2.14909 2.16259 2.16460 2.17143 Alpha virt. eigenvalues -- 2.17734 2.19204 2.20840 2.21579 2.22216 Alpha virt. eigenvalues -- 2.22714 2.24242 2.24629 2.25428 2.26309 Alpha virt. eigenvalues -- 2.27946 2.29607 2.31109 2.31880 2.33329 Alpha virt. eigenvalues -- 2.34079 2.35552 2.36505 2.36933 2.37568 Alpha virt. eigenvalues -- 2.39265 2.40382 2.41507 2.42608 2.43239 Alpha virt. eigenvalues -- 2.44431 2.45193 2.46389 2.47480 2.47866 Alpha virt. eigenvalues -- 2.48942 2.51213 2.51597 2.52296 2.53762 Alpha virt. eigenvalues -- 2.54386 2.55835 2.56357 2.57455 2.59125 Alpha virt. eigenvalues -- 2.59883 2.60479 2.60969 2.62003 2.62120 Alpha virt. eigenvalues -- 2.63693 2.65125 2.66875 2.67574 2.68477 Alpha virt. eigenvalues -- 2.70053 2.71387 2.72390 2.73004 2.74117 Alpha virt. eigenvalues -- 2.75205 2.76670 2.77788 2.80708 2.81944 Alpha virt. eigenvalues -- 2.83131 2.84237 2.86046 2.88507 2.89150 Alpha virt. eigenvalues -- 2.89975 2.91605 2.94599 2.94791 2.94938 Alpha virt. eigenvalues -- 2.95386 2.95714 2.96666 2.97466 2.98258 Alpha virt. eigenvalues -- 2.99250 2.99697 3.00296 3.01271 3.01629 Alpha virt. eigenvalues -- 3.02487 3.02807 3.03369 3.04052 3.04407 Alpha virt. eigenvalues -- 3.07390 3.07599 3.09550 3.09609 3.10751 Alpha virt. eigenvalues -- 3.13146 3.13714 3.15271 3.15899 3.16983 Alpha virt. eigenvalues -- 3.17304 3.18631 3.19677 3.19906 3.20704 Alpha virt. eigenvalues -- 3.21485 3.22122 3.23434 3.24359 3.24796 Alpha virt. eigenvalues -- 3.25110 3.26124 3.27559 3.29158 3.29890 Alpha virt. eigenvalues -- 3.30808 3.31736 3.33312 3.33570 3.34620 Alpha virt. eigenvalues -- 3.35576 3.35960 3.36214 3.37535 3.37897 Alpha virt. eigenvalues -- 3.39309 3.39647 3.40177 3.41389 3.42064 Alpha virt. eigenvalues -- 3.42452 3.42905 3.43289 3.44671 3.46160 Alpha virt. eigenvalues -- 3.46171 3.46584 3.47121 3.47719 3.47951 Alpha virt. eigenvalues -- 3.48674 3.48983 3.49904 3.50545 3.50815 Alpha virt. eigenvalues -- 3.51314 3.51878 3.52351 3.53377 3.54187 Alpha virt. eigenvalues -- 3.54252 3.54602 3.55316 3.55728 3.56125 Alpha virt. eigenvalues -- 3.56991 3.58271 3.58742 3.59177 3.60115 Alpha virt. eigenvalues -- 3.60485 3.61420 3.62366 3.62739 3.63794 Alpha virt. eigenvalues -- 3.64358 3.64770 3.65622 3.65918 3.66185 Alpha virt. eigenvalues -- 3.67255 3.67402 3.67619 3.68455 3.68745 Alpha virt. eigenvalues -- 3.69811 3.70069 3.70690 3.71380 3.72041 Alpha virt. eigenvalues -- 3.72215 3.72515 3.73001 3.73922 3.74348 Alpha virt. eigenvalues -- 3.75164 3.75705 3.76190 3.76495 3.77311 Alpha virt. eigenvalues -- 3.78250 3.78423 3.78792 3.79031 3.80644 Alpha virt. eigenvalues -- 3.80839 3.82205 3.83370 3.83743 3.84639 Alpha virt. eigenvalues -- 3.84740 3.85327 3.85711 3.86529 3.87611 Alpha virt. eigenvalues -- 3.88496 3.89894 3.90594 3.90680 3.91998 Alpha virt. eigenvalues -- 3.92785 3.93864 3.94365 3.94759 3.95185 Alpha virt. eigenvalues -- 3.96148 3.96495 3.97992 3.98898 3.99383 Alpha virt. eigenvalues -- 4.00030 4.01621 4.04064 4.04651 4.04929 Alpha virt. eigenvalues -- 4.07369 4.08045 4.08265 4.09059 4.10555 Alpha virt. eigenvalues -- 4.11724 4.12550 4.13639 4.13885 4.14219 Alpha virt. eigenvalues -- 4.14781 4.15315 4.16266 4.17380 4.18715 Alpha virt. eigenvalues -- 4.19869 4.20220 4.22483 4.23448 4.23900 Alpha virt. eigenvalues -- 4.25477 4.26979 4.27041 4.28708 4.30277 Alpha virt. eigenvalues -- 4.32317 4.32664 4.36583 4.38971 4.40067 Alpha virt. eigenvalues -- 4.43729 4.46767 4.49101 4.51386 4.58068 Alpha virt. eigenvalues -- 4.58635 4.59538 4.61743 4.64219 4.66403 Alpha virt. eigenvalues -- 4.71603 4.75516 4.76506 4.82493 4.87205 Alpha virt. eigenvalues -- 4.88666 4.89231 4.89591 4.91503 4.93619 Alpha virt. eigenvalues -- 4.97032 5.03502 5.06458 5.09153 5.10738 Alpha virt. eigenvalues -- 5.12765 5.13623 5.14974 5.17343 5.18358 Alpha virt. eigenvalues -- 5.19286 5.20179 5.22249 5.24307 5.26229 Alpha virt. eigenvalues -- 5.28623 5.30024 5.33795 5.36325 5.37499 Alpha virt. eigenvalues -- 5.39289 5.42487 5.44116 5.48923 5.54746 Alpha virt. eigenvalues -- 5.60058 5.61691 5.68004 5.70760 5.76302 Alpha virt. eigenvalues -- 5.83235 5.87866 6.02983 6.04024 6.43275 Alpha virt. eigenvalues -- 6.50686 6.58178 6.69695 6.85114 6.91391 Alpha virt. eigenvalues -- 7.07714 7.20677 7.24752 7.36322 7.59735 Alpha virt. eigenvalues -- 8.24186 8.33875 8.34473 8.35368 8.37695 Alpha virt. eigenvalues -- 8.38151 8.43027 8.43732 8.44290 8.45602 Alpha virt. eigenvalues -- 8.48101 8.49322 8.50249 8.51325 8.51648 Alpha virt. eigenvalues -- 8.54621 8.57224 8.57531 8.58195 8.59149 Alpha virt. eigenvalues -- 8.60122 8.60813 8.61666 8.63251 8.63543 Alpha virt. eigenvalues -- 8.64693 8.65998 8.66722 8.67883 8.70183 Alpha virt. eigenvalues -- 8.74034 8.74722 8.75287 8.77105 8.77469 Alpha virt. eigenvalues -- 8.78853 8.78977 8.81806 8.83343 8.84307 Alpha virt. eigenvalues -- 8.84859 8.86239 8.86819 8.89254 8.91722 Alpha virt. eigenvalues -- 8.92066 8.94119 8.95705 8.98135 8.98836 Alpha virt. eigenvalues -- 9.02555 9.05821 9.15444 9.22554 9.26832 Alpha virt. eigenvalues -- 9.28859 9.32738 9.35767 9.58245 9.66022 Alpha virt. eigenvalues -- 9.83334 9.88034 17.42003 17.81163 17.92693 Alpha virt. eigenvalues -- 23.77096 23.79585 23.92749 23.98100 24.05318 Alpha virt. eigenvalues -- 24.08023 24.09539 24.09951 24.10997 24.13110 Alpha virt. eigenvalues -- 24.14052 24.14748 24.16442 24.17559 24.21232 Alpha virt. eigenvalues -- 24.23479 24.24998 24.26295 24.27563 24.31836 Alpha virt. eigenvalues -- 24.32779 24.36540 35.67369 35.68812 35.79569 Alpha virt. eigenvalues -- 35.81074 35.93978 50.23285 66.90965 66.94986 Alpha virt. eigenvalues -- 189.39612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.180489 -0.006182 0.000007 0.018677 -0.010209 -0.005103 2 F -0.006182 9.296364 0.000170 -0.004117 -0.000542 -0.001864 3 F 0.000007 0.000170 9.353658 0.003047 0.000668 0.000087 4 O 0.018677 -0.004117 0.003047 8.420859 0.040147 -0.035900 5 N -0.010209 -0.000542 0.000668 0.040147 6.706971 -0.226616 6 N -0.005103 -0.001864 0.000087 -0.035900 -0.226616 7.462523 7 N 0.000329 -0.000184 0.000865 -0.004954 0.024727 -0.023247 8 N -0.197736 -0.000077 -0.000024 0.023350 -0.007532 0.007159 9 N 0.000039 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004520 -0.002428 0.000967 0.014644 -0.014254 0.282495 11 C -0.009613 -0.007001 -0.010644 -0.023914 0.337793 -0.131813 12 C 0.144519 -0.076874 -0.000652 -0.021534 -0.284730 -0.079470 13 C 0.076412 -0.124004 -0.034630 0.170308 -0.115680 -0.014672 14 C 0.137350 -0.027309 0.003504 -0.085211 0.010825 -0.020590 15 C -0.083044 -0.030335 -0.003728 0.107967 -0.004421 -0.000575 16 C -0.983683 0.025978 0.000094 -0.020598 0.016322 0.002790 17 C -2.711001 -0.002337 -0.000004 -0.056248 0.006916 0.021454 18 C 2.283658 0.005599 0.000015 -0.013201 -0.000110 -0.016739 19 C -0.012669 -0.000000 -0.000000 -0.000201 -0.000184 0.000258 20 C 0.262753 -0.000048 -0.000002 0.010261 0.000309 0.000704 21 C -0.196232 -0.000017 -0.000000 0.000738 0.000177 0.002189 22 C -0.028554 -0.000002 -0.000000 0.002427 -0.000229 0.000543 23 C -0.025625 -0.000001 0.000000 0.001070 -0.000715 0.000649 24 C -0.046359 -0.000003 0.000002 -0.006189 0.001086 -0.001421 25 C 0.283876 0.000086 -0.000002 0.021786 -0.002028 -0.008494 26 C -0.027737 0.008344 -0.063374 -0.074813 0.026707 0.086339 27 C 0.037096 0.030406 -0.020172 -0.052467 0.124549 0.028805 28 C 0.017846 -0.001120 0.254066 0.065897 0.037093 -0.011052 29 C -0.005085 0.084769 -0.165824 0.026156 0.024652 0.009456 30 C -0.025962 0.036727 0.028947 -0.010744 0.028568 -0.014285 31 C -0.090639 0.123533 0.020019 -0.048115 0.084013 -0.008782 32 H 0.000327 -0.000063 -0.000016 0.001160 0.013408 -0.038468 33 H -0.000492 0.003501 -0.001040 -0.001451 -0.052291 0.005717 34 H 0.003874 -0.002218 0.000632 0.074279 -0.076299 0.109560 35 H -0.149430 0.020045 0.000168 -0.012392 -0.003238 -0.006248 36 H -0.189007 -0.000044 -0.000000 -0.000052 -0.000572 0.000573 37 H 0.011126 0.000004 0.000000 -0.000236 0.000155 -0.000212 38 H 0.000260 -0.000000 -0.000000 0.000030 0.000008 0.000011 39 H -0.000132 0.000000 -0.000000 -0.000253 -0.000083 0.000410 40 H 0.005564 0.000050 -0.000011 0.001493 0.003676 -0.008809 41 H -0.000489 -0.001394 -0.021765 -0.004552 0.011181 -0.014186 42 H 0.000014 -0.001383 -0.011615 -0.000425 -0.000018 -0.000166 43 H 0.000880 -0.021785 -0.001552 0.000149 -0.001407 0.000158 44 H 0.001236 0.002648 -0.000109 0.007085 0.021367 -0.019472 45 H -0.064395 -0.003727 0.000032 -0.006733 -0.104793 0.049012 46 H -0.006164 -0.001237 0.000757 -0.020782 -0.002341 0.001811 47 H 0.010100 0.000337 -0.000204 -0.001085 -0.000457 0.000363 48 H 0.005808 0.003065 -0.001193 0.005638 0.001614 -0.001676 7 8 9 10 11 12 1 S 0.000329 -0.197736 0.000039 0.004520 -0.009613 0.144519 2 F -0.000184 -0.000077 0.000000 -0.002428 -0.007001 -0.076874 3 F 0.000865 -0.000024 0.000000 0.000967 -0.010644 -0.000652 4 O -0.004954 0.023350 0.000000 0.014644 -0.023914 -0.021534 5 N 0.024727 -0.007532 0.000000 -0.014254 0.337793 -0.284730 6 N -0.023247 0.007159 -0.000000 0.282495 -0.131813 -0.079470 7 N 6.982076 -0.000222 0.000000 0.290205 0.137064 0.059332 8 N -0.000222 7.066262 0.000015 0.001628 0.002790 0.160519 9 N 0.000000 0.000015 6.917052 -0.000000 0.000000 -0.000001 10 C 0.290205 0.001628 -0.000000 4.978998 -0.217107 -0.031860 11 C 0.137064 0.002790 0.000000 -0.217107 6.005558 -0.895282 12 C 0.059332 0.160519 -0.000001 -0.031860 -0.895282 11.396093 13 C 0.009554 0.001664 -0.000007 -0.015263 0.169804 -1.726686 14 C 0.009902 -0.250383 0.000016 -0.021734 -0.045332 0.495896 15 C 0.001310 0.089027 -0.000000 0.003206 -0.022425 -0.126156 16 C 0.004072 0.495201 -0.000110 -0.013038 0.013154 0.077775 17 C -0.000606 0.135744 -0.000072 -0.004040 0.011994 -0.066915 18 C 0.001185 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-0.001091 0.000155 0.001132 -0.032585 -0.031057 -0.000252 35 H -0.000249 -0.000003 0.000029 -0.002638 -0.001503 -0.000245 36 H -0.034772 0.001695 -0.000221 -0.001049 0.000069 0.000000 37 H 0.680354 -0.012473 0.001722 -0.002254 0.000006 -0.000000 38 H -0.012473 0.614141 -0.000863 0.001822 -0.000001 0.000000 39 H 0.001722 -0.000863 0.607795 -0.013697 -0.000035 -0.000000 40 H -0.002254 0.001822 -0.013697 0.695294 0.001532 0.000006 41 H 0.000006 -0.000001 -0.000035 0.001532 0.651395 0.002027 42 H -0.000000 0.000000 -0.000000 0.000006 0.002027 0.635119 43 H -0.000000 0.000000 -0.000000 0.000001 0.001351 0.004775 44 H 0.000285 -0.000010 -0.000004 0.000875 0.001156 -0.000102 45 H 0.000770 -0.000167 0.000057 -0.004909 -0.005548 -0.000232 46 H 0.000473 -0.000043 0.000291 -0.007133 -0.002444 -0.000162 47 H -0.000507 0.000040 -0.000061 0.002001 0.000061 0.000069 48 H 0.000008 0.000000 -0.000024 0.001018 0.000007 -0.000381 43 44 45 46 47 48 1 S 0.000880 0.001236 -0.064395 -0.006164 0.010100 0.005808 2 F -0.021785 0.002648 -0.003727 -0.001237 0.000337 0.003065 3 F -0.001552 -0.000109 0.000032 0.000757 -0.000204 -0.001193 4 O 0.000149 0.007085 -0.006733 -0.020782 -0.001085 0.005638 5 N -0.001407 0.021367 -0.104793 -0.002341 -0.000457 0.001614 6 N 0.000158 -0.019472 0.049012 0.001811 0.000363 -0.001676 7 N 0.000156 -0.005587 0.004287 -0.000083 0.000071 0.000166 8 N -0.000088 0.014261 -0.037115 -0.009390 0.006700 0.004864 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000122 0.003296 -0.029403 -0.001447 0.000341 0.000951 11 C 0.000762 0.044652 0.014007 0.004770 -0.001279 -0.006483 12 C 0.004274 0.397430 0.231504 -0.004943 -0.024913 0.010706 13 C 0.008597 -0.118069 -0.030772 -0.005045 -0.015038 0.009092 14 C -0.002584 0.023543 0.054276 0.027171 -0.064307 -0.114749 15 C 0.004211 0.003510 -0.072227 0.290627 0.512301 0.477485 16 C -0.003017 -0.012321 0.173447 0.025906 0.005114 -0.061537 17 C 0.000023 -0.012582 0.063463 -0.005567 0.010155 -0.010236 18 C -0.000597 0.010465 -0.090910 -0.018038 -0.030357 0.002778 19 C 0.000000 0.000053 0.001441 0.000150 -0.000053 -0.000010 20 C -0.000011 -0.000505 0.002417 -0.002702 -0.002922 0.002131 21 C -0.000012 -0.000517 -0.000897 0.002076 -0.002523 0.000014 22 C -0.000000 -0.000114 -0.001580 0.000405 -0.000267 0.000072 23 C 0.000001 0.000023 0.003674 0.000882 -0.000287 -0.000107 24 C 0.000005 0.000437 0.005626 0.000410 0.001573 -0.001146 25 C 0.000016 0.001529 -0.011580 0.006845 0.001902 -0.001540 26 C -0.003003 -0.000879 -0.039456 0.032330 0.012773 0.012138 27 C 0.008551 -0.005126 0.011417 0.016020 -0.007185 0.026037 28 C -0.013720 -0.002005 0.003590 -0.006009 -0.007752 -0.002118 29 C -0.090167 0.009477 -0.001035 -0.001607 0.001370 0.008788 30 C 0.388082 0.028868 -0.007488 0.002292 0.002910 0.008161 31 C -0.009392 0.010132 -0.024004 -0.004039 0.008215 0.041893 32 H -0.000032 0.001542 -0.004300 -0.000117 0.000017 0.000034 33 H -0.000073 -0.022042 0.017345 0.000188 -0.000235 -0.000439 34 H 0.000145 -0.010727 0.031322 0.010357 0.001849 -0.006144 35 H -0.006510 -0.024298 0.022228 0.009086 -0.035399 -0.023266 36 H -0.000002 -0.000947 -0.001365 -0.000861 0.001649 -0.000417 37 H -0.000000 0.000285 0.000770 0.000473 -0.000507 0.000008 38 H 0.000000 -0.000010 -0.000167 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000004 0.000057 0.000291 -0.000061 -0.000024 40 H 0.000001 0.000875 -0.004909 -0.007133 0.002001 0.001018 41 H 0.001351 0.001156 -0.005548 -0.002444 0.000061 0.000007 42 H 0.004775 -0.000102 -0.000232 -0.000162 0.000069 -0.000381 43 H 0.661269 -0.002649 0.000703 0.000302 0.000205 -0.001269 44 H -0.002649 0.708619 -0.108923 -0.002767 0.001038 0.003383 45 H 0.000703 -0.108923 0.807151 0.009654 -0.005366 -0.006515 46 H 0.000302 -0.002767 0.009654 0.643795 -0.024807 -0.035281 47 H 0.000205 0.001038 -0.005366 -0.024807 0.586487 -0.003820 48 H -0.001269 0.003383 -0.006515 -0.035281 -0.003820 0.605109 Mulliken charges: 1 1 S -0.611220 2 F -0.325326 3 F -0.331143 4 O -0.510998 5 N 0.385816 6 N -0.383210 7 N -0.435287 8 N -0.149501 9 N -0.269337 10 C 0.299677 11 C 0.226398 12 C -0.330329 13 C -0.230474 14 C -0.104460 15 C -0.350903 16 C 1.019481 17 C 0.594642 18 C -0.256960 19 C -0.663366 20 C 0.575329 21 C -0.118651 22 C -0.221860 23 C 0.861375 24 C -0.369305 25 C 0.002304 26 C 0.304875 27 C -0.190123 28 C 0.013014 29 C 0.073030 30 C -0.218273 31 C 0.284214 32 H 0.024739 33 H 0.045306 34 H 0.491105 35 H 0.094651 36 H 0.031855 37 H 0.022129 38 H 0.067723 39 H 0.082266 40 H -0.015773 41 H 0.047731 42 H 0.071612 43 H 0.073375 44 H 0.052848 45 H 0.156022 46 H 0.076409 47 H 0.061180 48 H 0.047393 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.611220 2 F -0.325326 3 F -0.331143 4 O -0.019893 5 N 0.385816 6 N -0.383210 7 N -0.435287 8 N -0.149501 9 N -0.269337 10 C 0.324416 11 C 0.271705 12 C -0.121460 13 C -0.230474 14 C -0.009809 15 C -0.165921 16 C 1.019481 17 C 0.626497 18 C -0.256960 19 C -0.663366 20 C 0.575329 21 C -0.096522 22 C -0.154137 23 C 0.861375 24 C -0.287039 25 C -0.013469 26 C 0.304875 27 C -0.142392 28 C 0.013014 29 C 0.144642 30 C -0.144898 31 C 0.284214 Electronic spatial extent (au): = 99917.1402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3777 Y= 0.7131 Z= -3.0590 Tot= 11.8033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -205.5417 YY= -198.3756 ZZ= -236.9455 XY= -92.6226 XZ= -85.4558 YZ= -6.0557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0793 YY= 15.2453 ZZ= -23.3246 XY= -92.6226 XZ= -85.4558 YZ= -6.0557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -308.2395 YYY= -5177.2300 ZZZ= -3979.0050 XYY= -963.5366 XXY= -1716.4628 XXZ= -1232.4800 XZZ= -969.4154 YZZ= -1588.1498 YYZ= -1215.7450 XYZ= -528.0820 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4218.5292 YYYY= -95121.2197 ZZZZ= -60163.0403 XXXY= -2269.4965 XXXZ= -2884.1584 YYYX= -11369.0131 YYYZ= -27549.7209 ZZZX= -12213.6734 ZZZY= -24418.6516 XXYY= -16520.7617 XXZZ= -11089.4902 YYZZ= -22068.0276 XXYZ= -8585.8153 YYXZ= -4707.6785 ZZXY= -5210.7524 N-N= 3.121479733768D+03 E-N=-1.045117029849D+04 KE= 1.790012178185D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\13-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\ S,0,-2.976146,7.927241,6.670269\F,0,-1.999781,10.813994,2.821648\F,0,2 .357981,9.390868,-0.063537\O,0,1.085908,8.421953,4.459198\N,0,1.126924 ,11.192005,5.092794\N,0,2.131399,10.913692,5.954357\N,0,2.718923,12.60 2287,4.577009\N,0,-0.490007,7.38204,6.489534\N,0,3.765255,4.25378,11.9 95098\C,0,3.05827,11.782556,5.605704\C,0,1.499074,12.19793,4.282334\C, 0,-0.103091,10.42807,5.111495\C,0,-0.055685,9.191851,4.174607\C,0,-1.3 49058,8.335759,4.370748\C,0,-1.361827,7.112873,3.442858\C,0,-1.474885, 7.878242,5.800911\C,0,-2.192352,7.232014,8.032912\C,0,-0.872893,7.0156 24,7.765421\C,0,2.983657,4.723245,11.282516\C,0,0.122261,6.433587,8.68 3378\C,0,-0.113968,6.374929,10.060927\C,0,0.817842,5.813055,10.915498\ C,0,2.013641,5.304247,10.400057\C,0,2.264827,5.365342,9.026992\C,0,1.3 23991,5.926386,8.180233\C,0,0.064273,9.651574,2.725018\C,0,1.173749,9. 302382,1.959469\C,0,1.274967,9.743788,0.651899\C,0,0.30809,10.531844,0 .05444\C,0,-0.803975,10.887751,0.806875\C,0,-0.902306,10.445334,2.1125 33\H,0,4.010768,11.832236,6.114301\H,0,0.857163,12.599575,3.511682\H,0 ,0.928654,7.988717,5.319974\H,0,-2.207875,8.968118,4.136647\H,0,-2.742 478,7.007085,8.933747\H,0,-1.027084,6.786631,10.475318\H,0,0.628457,5. 773522,11.981766\H,0,3.192767,4.97144,8.629088\H,0,1.513682,5.968959,7 .115004\H,0,1.952157,8.68873,2.391536\H,0,0.426744,10.856161,-0.972139 \H,0,-1.595482,11.502516,0.395468\H,0,-0.928326,11.083144,4.832848\H,0 ,-0.246558,10.104539,6.141776\H,0,-0.475982,6.499787,3.616239\H,0,-2.2 49474,6.504256,3.627342\H,0,-1.371549,7.421353,2.396172\\Version=ES64L -G16RevA.03\HF=-1795.2092989\RMSD=3.494e-09\PG=C01 [X(C22H17F2N5O1S1)] \\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 1 days 10 hours 29 minutes 3.1 seconds. Elapsed time: 0 days 8 hours 37 minutes 54.1 seconds. File lengths (MBytes): RWF= 5036 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 11:09:54 2024.