Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_tetrahydrofuran_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_tetrahydrofuran_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-20967.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= 20969. 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 6-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=t etrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=20/2; 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 -2.90184 8.10147 6.70419 F -1.70462 11.02736 3.03325 F 2.31794 9.17946 -0.07777 O 1.17873 8.31689 4.48644 N 1.08039 11.28485 4.98275 N 2.36299 11.07028 5.33983 N 2.16534 13.01983 4.21472 N -0.47905 7.32581 6.51155 N 3.57358 4.01278 12.0315 C 2.96949 12.13782 4.85834 C 0.9838 12.44368 4.31079 C 0.04663 10.31303 5.23923 C 0.0638 9.13361 4.23709 C -1.25656 8.31696 4.39416 C -1.25838 7.08693 3.48586 C -1.42589 7.89347 5.82266 C -2.17008 7.37466 8.07092 C -0.87643 7.02821 7.79519 C 2.81887 4.52399 11.3153 C 0.06965 6.38633 8.71303 C -0.20597 6.27863 10.08009 C 0.68906 5.66719 10.93597 C 1.88906 5.15322 10.43409 C 2.17784 5.25873 9.07099 C 1.27301 5.86989 8.22321 C 0.1902 9.63105 2.80969 C 1.21992 9.17679 1.99222 C 1.31427 9.6339 0.69092 C 0.41722 10.53675 0.15183 C -0.61205 11.0003 0.95936 C -0.70351 10.5414 2.25796 H 4.02904 12.28796 4.98283 H 0.04721 12.81723 3.93162 H 1.00155 7.86135 5.32669 H -2.08478 8.97138 4.12343 H -2.72715 7.2313 8.98037 H -1.1213 6.68686 10.48432 H 0.46979 5.59041 11.99086 H 3.10483 4.86088 8.68448 H 1.48998 5.94652 7.16834 H 1.93933 8.47308 2.37899 H 0.52672 10.86903 -0.86953 H -1.33883 11.71184 0.59663 H -0.90794 10.83077 5.20614 H 0.19713 9.91933 6.24163 H -0.40601 6.45227 3.72047 H -2.17232 6.51283 3.62646 H -1.19402 7.38473 2.44085 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101468 6.704193 2 9 0 -1.704620 11.027358 3.033252 3 9 0 2.317935 9.179463 -0.077770 4 8 0 1.178731 8.316893 4.486444 5 7 0 1.080390 11.284854 4.982751 6 7 0 2.362988 11.070276 5.339832 7 7 0 2.165338 13.019828 4.214722 8 7 0 -0.479053 7.325812 6.511554 9 7 0 3.573583 4.012777 12.031505 10 6 0 2.969485 12.137819 4.858337 11 6 0 0.983799 12.443682 4.310792 12 6 0 0.046628 10.313031 5.239235 13 6 0 0.063804 9.133610 4.237086 14 6 0 -1.256561 8.316960 4.394161 15 6 0 -1.258381 7.086933 3.485858 16 6 0 -1.425892 7.893466 5.822658 17 6 0 -2.170080 7.374658 8.070923 18 6 0 -0.876432 7.028207 7.795194 19 6 0 2.818871 4.523992 11.315296 20 6 0 0.069649 6.386333 8.713027 21 6 0 -0.205974 6.278630 10.080093 22 6 0 0.689057 5.667191 10.935970 23 6 0 1.889056 5.153217 10.434090 24 6 0 2.177836 5.258732 9.070989 25 6 0 1.273007 5.869893 8.223211 26 6 0 0.190203 9.631055 2.809690 27 6 0 1.219923 9.176787 1.992223 28 6 0 1.314270 9.633895 0.690924 29 6 0 0.417215 10.536754 0.151832 30 6 0 -0.612049 11.000297 0.959359 31 6 0 -0.703506 10.541401 2.257957 32 1 0 4.029039 12.287956 4.982830 33 1 0 0.047214 12.817231 3.931620 34 1 0 1.001550 7.861345 5.326686 35 1 0 -2.084775 8.971383 4.123427 36 1 0 -2.727152 7.231296 8.980369 37 1 0 -1.121296 6.686859 10.484323 38 1 0 0.469787 5.590409 11.990862 39 1 0 3.104833 4.860879 8.684477 40 1 0 1.489981 5.946516 7.168340 41 1 0 1.939331 8.473081 2.378990 42 1 0 0.526721 10.869029 -0.869531 43 1 0 -1.338830 11.711836 0.596632 44 1 0 -0.907936 10.830771 5.206136 45 1 0 0.197134 9.919327 6.241631 46 1 0 -0.406006 6.452268 3.720466 47 1 0 -2.172321 6.512825 3.626458 48 1 0 -1.194016 7.384731 2.440852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844581 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649285 4.215697 4.782663 0.000000 5 N 5.381026 3.409271 5.618991 3.010778 0.000000 6 N 6.196264 4.676279 5.738259 3.116385 1.348558 7 N 7.487589 4.510253 5.761699 4.812985 2.185661 8 N 2.551203 5.225136 7.394481 2.798492 4.521406 9 N 9.328918 12.571091 13.225197 9.010476 10.429959 10 C 7.360145 5.139194 5.791506 4.236104 2.076465 11 C 6.299314 3.296313 5.629789 4.135123 1.343034 12 C 3.966177 2.905769 5.891889 2.415144 1.441835 13 C 3.993365 2.857065 4.868387 1.404375 2.493454 14 C 2.844225 3.065793 5.789568 2.437040 3.823110 15 C 3.753386 3.991357 5.465177 2.907488 5.033198 16 C 1.731699 4.204730 7.105285 2.957840 4.299815 17 C 1.712213 6.239952 9.476328 4.995081 5.949117 18 C 2.538590 6.273372 8.764442 4.102710 5.464250 19 C 8.172338 11.460715 12.317723 7.981815 9.425110 20 C 3.975781 7.546323 9.493918 4.777146 6.239556 21 C 4.689042 8.628692 10.861267 6.112351 7.259470 22 C 6.060376 9.844492 11.674406 6.989784 8.194638 23 C 6.749590 10.109028 11.264715 6.774061 8.244271 24 C 6.283785 9.208951 9.954474 5.600769 7.364253 25 C 4.971586 7.899455 8.997300 4.467676 6.313437 26 C 5.202644 2.364317 3.615052 2.348556 2.872225 27 C 6.351998 3.614043 2.343183 2.638608 3.661512 28 C 7.502219 4.067178 1.343407 4.019806 4.604361 29 C 7.738227 3.611850 2.346847 4.929153 4.933278 30 C 6.830041 2.344243 3.602205 4.779945 4.374129 31 C 5.527653 1.356269 4.054578 3.668434 3.340585 32 H 8.278092 6.185855 6.180637 4.913247 3.114602 33 H 6.214699 2.660758 5.870668 4.673457 2.126149 34 H 4.146277 4.754664 5.716507 0.972072 3.441645 35 H 2.843360 2.357972 6.089106 3.348225 4.013584 36 H 2.443091 7.129085 10.549793 6.052256 6.849063 37 H 4.411443 8.642839 11.384164 6.627344 7.500418 38 H 6.754416 10.701740 12.725912 8.015772 9.050589 39 H 7.106548 9.648453 9.800324 5.768655 7.685610 40 H 4.913992 7.288305 7.977692 3.592789 5.782942 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762174 4.498407 2.586497 5.968667 5.893103 43 H 7.264988 2.557231 4.498851 5.744074 5.027224 44 H 3.697149 2.322666 6.407240 3.345403 2.051715 45 H 3.622457 3.890771 6.706715 2.571383 2.056595 46 H 4.225122 4.805217 5.411473 2.564165 5.211202 47 H 3.539553 4.577297 6.402707 3.901767 5.932278 48 H 4.648273 3.725639 4.679564 3.268532 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844702 6.685062 0.000000 9 N 9.800629 12.008839 7.607228 0.000000 10 C 1.318834 1.356036 6.146621 10.855210 0.000000 11 C 2.201665 1.318032 5.759851 11.721627 2.082380 12 C 2.439070 3.586824 3.289166 9.912999 3.466703 13 C 3.202026 4.418103 2.955678 9.964660 4.225424 14 C 4.645016 5.818811 2.463787 10.009261 5.716108 15 C 5.693729 6.888566 3.133569 10.287196 6.728298 16 C 4.967983 6.462351 1.301274 8.865905 6.185773 17 C 6.454855 8.095312 2.300780 7.744554 7.708667 18 C 5.732449 7.613913 1.376303 6.844106 7.037353 19 C 8.875124 11.091640 6.465480 1.159261 9.984256 20 C 6.211052 8.284317 2.455642 5.378068 7.506482 21 C 7.213149 9.244969 3.729026 4.819455 8.466426 22 C 7.956892 10.070544 4.867336 3.501110 9.165533 23 C 7.822254 10.031971 5.070937 2.586497 9.002278 24 C 6.908680 9.155222 4.228781 3.502166 8.105244 25 C 6.045322 8.245351 2.849418 4.821269 7.313502 26 C 3.632351 4.166420 4.412012 11.316103 4.266759 27 C 4.012279 4.538973 5.170781 11.532298 4.476973 28 C 4.977484 4.960445 6.513293 12.857303 5.135825 29 C 5.566509 5.072343 7.180495 13.915875 5.588263 30 C 5.295686 4.731783 6.659309 13.745449 5.415106 31 C 4.379617 4.266356 5.336992 12.507544 4.775080 32 H 2.094259 2.144530 6.876246 10.879791 1.077355 33 H 3.224550 2.146542 6.090049 12.472443 3.140075 34 H 3.485818 5.403778 1.970506 8.147480 4.730787 35 H 5.066319 5.870409 3.315026 10.915241 6.009322 36 H 7.341717 8.952930 3.340349 7.705035 8.574193 37 H 7.603970 9.498229 4.074755 5.620176 8.837374 38 H 8.823228 10.887585 5.825353 3.481971 9.999499 39 H 7.091798 9.350391 4.862276 3.484480 8.222623 40 H 5.509855 7.694914 2.492172 5.633038 6.771800 41 H 3.961249 4.908554 4.923707 10.758073 4.542982 42 H 6.478315 5.758527 8.249023 14.924084 6.354950 43 H 6.050868 5.203904 7.413685 14.634331 6.074962 44 H 3.282405 3.901267 3.764677 10.637421 4.106547 45 H 2.613207 4.194674 2.693772 8.933666 3.810661 46 H 5.622782 7.070286 2.925506 9.532136 6.709261 47 H 6.653949 7.842348 3.442656 10.483819 7.719861 48 H 5.885542 6.796042 4.133432 11.228566 6.765414 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436335 1.547783 0.000000 14 C 4.696381 2.529180 1.560434 0.000000 15 C 5.865377 3.896805 2.549785 1.529047 0.000000 16 C 5.366266 2.891884 2.504234 1.499541 2.477739 17 C 7.055533 4.643952 4.773097 3.903976 4.683674 18 C 6.702901 4.263219 4.239917 3.656830 4.326628 19 C 10.730893 8.838372 8.884820 8.882447 9.191994 20 C 7.543661 5.242778 5.251820 4.913121 5.438548 21 C 8.526914 6.306671 6.508796 6.130933 6.726429 22 C 9.481597 7.378979 7.568491 7.321337 7.830220 23 C 9.563741 7.550148 7.588012 7.508989 7.869151 24 C 8.701075 6.691063 6.546024 6.559006 6.807613 25 C 7.655414 5.490865 5.291806 5.200815 5.507415 26 C 3.285418 2.527527 1.516868 2.516052 3.004689 27 C 4.012994 3.634661 2.525448 3.555500 3.569373 28 C 4.594296 4.770249 3.793312 4.696536 4.573533 29 C 4.610243 5.105787 4.333937 5.072117 5.081793 30 C 3.982737 4.384464 3.832074 4.406082 4.702697 31 C 3.267997 3.082673 2.547075 3.133269 3.707961 32 H 3.122398 4.452603 5.121437 6.637236 7.566266 33 H 1.077266 2.825044 3.696302 4.708101 5.894031 34 H 4.693631 2.632544 1.919702 2.485207 3.015900 35 H 4.637684 2.754619 2.157690 1.089727 2.154199 36 H 7.921179 5.584535 5.822969 4.937065 5.689269 37 H 8.699708 6.482601 6.813151 6.305997 7.011231 38 H 10.306068 8.250254 8.534643 8.253740 8.806886 39 H 9.007042 7.137806 6.876291 7.026597 7.142730 40 H 7.115825 4.987100 4.558925 4.567118 4.734418 41 H 4.517806 3.892139 2.721474 3.781404 3.656764 42 H 5.433617 6.152775 5.413272 6.115522 6.038233 43 H 4.441305 5.042808 4.676274 5.094426 5.453790 44 H 2.642307 1.086436 2.182588 2.664599 4.135032 45 H 3.274042 1.087406 2.157158 2.844988 4.211326 46 H 6.178761 4.173371 2.770778 2.157402 1.088294 47 H 6.753108 4.686827 3.498805 2.163998 1.088418 48 H 5.816575 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367326 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466114 4.218808 0.000000 21 C 4.713984 3.015917 2.496426 3.708661 1.398727 22 C 5.964501 4.393017 3.763986 2.446814 2.417086 23 C 6.305803 5.195762 4.257615 1.427237 2.791572 24 C 5.520900 4.937778 3.753298 2.446974 2.417452 25 C 4.140236 3.760633 2.478907 3.709735 1.398106 26 C 3.835226 6.192159 5.724315 10.263397 6.737369 27 C 4.829025 7.189602 6.533420 10.541576 7.367426 28 C 6.072255 8.468130 7.877781 11.884957 8.743562 29 C 6.522445 8.910945 8.509078 12.905200 9.520549 30 C 5.828071 8.133084 7.910502 12.686968 9.048356 31 C 4.498944 6.780094 6.559987 11.430299 7.715587 32 H 7.055007 8.491519 7.722564 10.091767 8.026225 33 H 5.476270 7.188312 7.020906 11.444587 8.013664 34 H 2.477800 4.222196 3.211614 7.092533 3.809384 35 H 2.117408 4.259053 4.326419 9.774866 5.691086 36 H 3.478920 1.076092 2.207045 6.598466 2.933859 37 H 4.824914 2.719837 2.721744 4.570933 2.155494 38 H 6.851599 5.051570 4.634997 2.666802 3.396735 39 H 6.157439 5.875393 4.619373 2.667672 3.397082 40 H 3.755501 4.031165 2.676362 4.581132 2.144024 41 H 4.849694 7.105765 6.273073 9.809509 6.926056 42 H 7.579714 9.970711 9.581138 13.927794 10.589093 43 H 6.472934 8.681424 8.600552 13.558810 9.809213 44 H 3.045675 4.663124 4.600403 9.538679 5.745171 45 H 2.629423 3.927512 3.453213 7.856540 4.313479 46 H 2.745256 4.784270 4.142030 8.473460 5.015602 47 H 2.699374 4.527254 4.395828 9.380068 5.560181 48 H 3.427709 5.714062 5.375588 10.151002 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015889 9.055247 9.003811 7.891246 6.680196 27 C 8.708969 9.622354 9.375605 8.147250 7.054330 28 C 10.085903 11.003936 10.739466 9.492802 8.420496 29 C 10.820829 11.835716 11.699300 10.512310 9.362645 30 C 10.278464 11.387171 11.411152 10.322188 9.090546 31 C 8.922139 10.050128 10.129317 9.089892 7.830316 32 H 8.945917 9.509463 9.230399 8.339663 7.699826 33 H 8.978927 10.029753 10.218200 9.385285 8.257471 34 H 5.153443 6.031254 5.848692 4.709251 3.525539 35 H 6.801668 8.063657 8.378197 7.512124 6.140209 36 H 2.910894 4.235715 5.266981 5.287545 4.292782 37 H 1.080679 2.126285 3.378876 3.862814 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141603 40 H 3.385981 3.861934 3.384333 2.136882 1.079677 41 H 8.290050 9.091651 8.712558 7.427771 6.432379 42 H 11.895498 12.901757 12.739635 11.533237 10.403185 43 H 10.988136 12.147097 12.256032 11.217139 9.955636 44 H 6.705982 7.876798 8.209098 7.450282 6.202384 45 H 5.305748 6.352910 6.569255 5.800827 4.634876 46 H 6.365141 7.340232 7.213015 6.060434 4.840760 47 H 6.750613 7.895033 8.042833 7.080927 5.780466 48 H 7.781882 8.869213 8.853070 7.736147 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391019 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817097 2.425055 1.382202 0.000000 30 C 2.437654 2.783544 2.376934 1.387932 0.000000 31 C 1.389912 2.373260 2.711195 2.385749 1.380328 32 H 5.149594 5.149198 5.730137 6.280965 6.275833 33 H 3.380960 4.288279 4.716054 4.429929 3.545450 34 H 3.182048 3.591200 4.972928 5.854774 5.615182 35 H 2.708615 3.937671 4.875911 4.948122 4.036922 36 H 7.235128 8.258240 9.529978 9.937613 9.111291 37 H 8.323960 9.154060 10.513214 11.133242 10.468525 38 H 10.034884 10.648831 12.031273 12.830889 12.334152 39 H 8.109425 8.183289 9.480754 10.594568 10.544435 40 H 5.853467 6.107354 7.455505 8.452958 8.277118 41 H 2.141461 1.078118 2.141905 3.396442 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862818 3.371301 2.159250 1.079847 44 H 2.896236 4.194363 5.172799 5.233399 4.260446 45 H 3.444034 4.433388 5.669199 6.124974 5.452125 46 H 3.360010 3.612959 4.718074 5.485970 5.324541 47 H 3.996497 4.612455 5.524016 5.913605 5.448419 48 H 2.664221 3.039710 3.796378 4.215558 3.950421 31 32 33 34 35 31 C 0.000000 32 H 5.733443 0.000000 33 H 2.923034 4.152121 0.000000 34 H 4.416675 5.373901 5.236198 0.000000 35 H 2.802292 7.008349 4.401445 3.493625 0.000000 36 H 7.761621 9.337893 8.024316 5.258287 5.199080 37 H 9.094237 9.389604 9.049022 5.699747 6.827030 38 H 10.982640 10.326564 10.833139 7.060536 8.936068 39 H 9.384665 8.349720 9.759212 4.970046 8.039369 40 H 7.073628 7.171968 7.730760 2.701263 5.585714 41 H 3.358152 5.069530 4.986222 3.153183 4.414158 42 H 3.376682 6.966327 5.203505 6.903965 5.945637 43 H 2.129215 6.955909 3.776925 6.532769 4.528223 44 H 2.969392 5.152376 2.546120 3.532444 2.452454 45 H 4.131318 4.677444 3.708972 2.391547 3.254611 46 H 4.352981 7.437637 6.384571 2.558643 3.053946 47 H 4.501071 8.581885 6.690665 3.844833 2.509811 48 H 3.199784 7.601551 5.768457 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266509 0.000000 38 H 4.687856 2.450185 0.000000 39 H 6.302260 4.943057 4.290439 0.000000 40 H 4.766374 4.285163 4.942097 2.466785 0.000000 41 H 8.179016 8.846155 10.141866 7.359726 5.433537 42 H 10.992785 12.211327 13.901683 11.576856 9.474512 43 H 9.606754 11.093428 13.060300 11.493258 9.188495 44 H 5.523640 6.713925 8.682858 7.990043 5.784133 45 H 4.824691 5.494319 7.201911 6.325354 4.279424 46 H 5.801826 6.805618 8.361176 6.284896 3.967164 47 H 5.430322 6.940119 8.820138 7.494053 5.126216 48 H 6.718581 8.074016 9.858525 7.989542 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940918 2.517983 0.000000 44 H 4.653857 6.242871 4.712693 0.000000 45 H 4.477373 7.181865 6.118683 1.767529 0.000000 46 H 3.373996 6.437844 6.188017 4.650853 4.329036 47 H 4.722760 6.817276 6.074888 4.768512 4.904865 48 H 3.317559 5.104890 4.705949 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769851 0.000000 48 H 1.768575 1.767191 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): 0.2390047 0.0703933 0.0657192 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 3134.4051453381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3653001820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.88D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1304 830. Error on total polarization charges = 0.01953 SCF Done: E(RPW6B95D3) = -1797.97192720 A.U. after 15 cycles NFock= 15 Conv=0.35D-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= -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 0.12539491D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1304 830. 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 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 15 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 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 142 NMult 134 NNew 8 Iteration 8 Dimension 144 NMult 142 NNew 2 *********************************************************************** 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 -1.7743 1.2134 -1.5878 7.1416 0.7348 2 -0.1274 -0.2442 0.7317 0.6113 0.0696 3 -0.2207 0.2932 -0.4809 0.3659 0.0438 4 0.0097 -0.4125 0.6539 0.5977 0.0722 5 -0.3076 0.3699 -0.6036 0.5957 0.0748 6 -0.0681 0.2436 -0.5038 0.3178 0.0402 7 0.2447 -0.0679 -0.1337 0.0824 0.0109 8 -0.1602 0.2515 -0.1603 0.1146 0.0153 9 0.7086 -0.4048 0.1726 0.6957 0.0928 10 -0.2403 -0.0548 0.6347 0.4636 0.0623 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2768 -0.1892 0.2475 0.1737 0.7502 2 0.0227 0.0423 -0.1264 0.0183 0.0714 3 0.0400 -0.0533 0.0877 0.0121 0.0450 4 -0.0005 0.0758 -0.1211 0.0204 0.0751 5 0.0585 -0.0704 0.1153 0.0217 0.0768 6 0.0137 -0.0477 0.0986 0.0122 0.0428 7 -0.0489 0.0139 0.0269 0.0033 0.0111 8 0.0331 -0.0490 0.0329 0.0046 0.0153 9 -0.1429 0.0827 -0.0347 0.0285 0.0949 10 0.0497 0.0128 -0.1290 0.0193 0.0637 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0567 4.4911 -3.2747 2 -2.4612 -0.3661 -0.5164 3 1.9092 0.8104 -0.4640 4 -3.0100 -1.0073 -0.3253 5 2.5067 1.0919 -0.7122 6 1.7875 -0.3321 -0.4418 7 -0.2087 -0.7643 0.2044 8 1.5138 1.0068 -0.1084 9 -1.9252 -2.8358 1.6422 10 -1.6347 0.8377 -0.6901 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0106 -4.6185 8.1822 3.1120 4.9935 -0.1841 2 -0.2854 1.2674 -3.1377 0.4900 0.2168 -1.2414 3 0.1825 -1.4426 2.2151 0.3375 0.7812 0.4799 4 -0.7679 2.2234 -1.7757 0.4752 -0.2051 -1.0671 5 0.1854 -1.8706 3.1914 0.5259 1.1627 0.5082 6 0.0168 -1.8243 0.6061 0.5127 -0.2316 1.9804 7 -0.1974 0.2686 0.7919 -0.6405 -0.7838 0.6877 8 0.1543 -1.2999 0.5003 0.2420 0.8506 -0.1417 9 -0.4542 1.9337 -0.9580 -1.4434 -2.4427 0.9860 10 0.0127 0.3860 -3.5835 0.7281 0.4838 -1.5511 <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 1 125.5041 103.0438 -152.6135 25.3115 89.72 2 -44.1466 89.1170 -70.5242 -8.5179 91.03 3 -24.8810 49.4241 -54.4304 -9.9624 91.86 4 -153.9933 193.0663 -177.3618 -46.0963 94.46 5 -30.9721 63.2404 -78.6156 -15.4491 91.70 6 21.9573 -79.3116 45.1992 -4.0517 90.90 7 -20.4506 -1.2955 39.9000 6.0513 83.80 8 -5.7716 59.9221 -64.2978 -3.3824 91.33 9 -69.6716 48.2656 -36.3630 -19.2564 91.46 10 -0.6687 43.3258 22.2669 21.6414 86.10 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 7599.7052 -3853.6903 -3676.8263 23.0629 2 -221.8085 -63.2310 267.2242 -5.9384 3 297.9938 -168.0069 -157.7856 -9.2662 4 20.6785 -293.8141 150.4382 -40.8991 5 545.2395 -285.6208 -303.9756 -14.7856 6 86.1141 57.2127 -157.3866 -4.6866 7 36.1086 -36.7038 19.3320 6.2456 8 171.5369 -179.0979 -12.2811 -6.6140 9 964.6257 -811.8441 -200.4512 -15.8899 10 -277.7565 32.4940 309.7642 21.5006 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4912 -0.2295 -0.3930 1.1137 0.7425 2 -0.0029 -0.0103 -0.0925 0.1057 0.0705 3 -0.0088 -0.0156 -0.0422 0.0666 0.0444 4 -0.0000 -0.0313 -0.0792 0.1105 0.0737 5 -0.0180 -0.0261 -0.0696 0.1136 0.0758 6 -0.0009 -0.0116 -0.0497 0.0622 0.0415 7 -0.0120 -0.0009 -0.0036 0.0165 0.0110 8 -0.0053 -0.0123 -0.0053 0.0229 0.0153 9 -0.1013 -0.0335 -0.0060 0.1407 0.0938 10 -0.0119 -0.0007 -0.0819 0.0945 0.0630 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1997 eV 295.22 nm f=0.7348 =0.000 113 -> 114 0.69891 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.81758986 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 4.6444 eV 266.96 nm f=0.0696 =0.000 109 -> 114 0.38186 113 -> 115 0.52988 113 -> 116 -0.15192 113 -> 117 -0.17405 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8898 eV 253.56 nm f=0.0438 =0.000 112 -> 114 0.68305 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9335 eV 251.31 nm f=0.0722 =0.000 109 -> 114 -0.39395 113 -> 115 0.42460 113 -> 117 0.33005 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.1223 eV 242.05 nm f=0.0748 =0.000 111 -> 114 0.67072 112 -> 114 -0.12248 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1627 eV 240.15 nm f=0.0402 =0.000 110 -> 118 0.23277 112 -> 115 0.29744 112 -> 116 0.52417 113 -> 116 -0.15199 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3842 eV 230.28 nm f=0.0109 =0.000 103 -> 114 0.13185 105 -> 114 -0.17629 106 -> 114 0.44157 106 -> 115 0.20263 107 -> 114 -0.22816 107 -> 115 -0.10284 109 -> 114 -0.13124 110 -> 114 -0.18783 112 -> 115 0.10505 113 -> 117 -0.11989 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4309 eV 228.29 nm f=0.0153 =0.000 108 -> 114 0.10117 110 -> 114 -0.24274 113 -> 116 -0.29251 113 -> 117 0.25715 113 -> 119 0.27081 113 -> 120 0.31132 113 -> 122 -0.15546 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4417 eV 227.84 nm f=0.0928 =0.000 105 -> 114 -0.11824 107 -> 114 -0.13622 108 -> 114 -0.18430 109 -> 114 -0.19471 110 -> 114 0.41168 113 -> 116 -0.36927 113 -> 117 -0.16198 113 -> 119 0.10038 113 -> 120 0.12259 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4890 eV 225.88 nm f=0.0623 =0.000 107 -> 114 -0.11448 109 -> 114 0.14879 110 -> 114 0.24135 112 -> 115 0.11045 113 -> 116 0.42445 113 -> 119 0.25810 113 -> 120 0.24857 113 -> 122 -0.10620 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28029 -24.90182 -24.89264 -19.30206 -14.55661 Alpha occ. eigenvalues -- -14.49246 -14.48505 -14.47171 -14.46107 -10.39677 Alpha occ. eigenvalues -- -10.39308 -10.38988 -10.38368 -10.36552 -10.35603 Alpha occ. eigenvalues -- -10.35106 -10.35008 -10.34704 -10.34491 -10.34287 Alpha occ. eigenvalues -- -10.33750 -10.33328 -10.33304 -10.32725 -10.32661 Alpha occ. eigenvalues -- -10.32170 -10.32029 -10.31948 -10.31726 -10.31649 Alpha occ. eigenvalues -- -10.29208 -8.09396 -6.02962 -6.02622 -6.02385 Alpha occ. eigenvalues -- -1.28625 -1.27976 -1.12435 -1.08340 -1.02224 Alpha occ. eigenvalues -- -0.95300 -0.94622 -0.91866 -0.91787 -0.88444 Alpha occ. eigenvalues -- -0.86306 -0.84736 -0.83663 -0.81316 -0.80176 Alpha occ. eigenvalues -- -0.79438 -0.77637 -0.76538 -0.70833 -0.69399 Alpha occ. eigenvalues -- -0.67826 -0.67015 -0.66107 -0.65963 -0.64048 Alpha occ. eigenvalues -- -0.62809 -0.62290 -0.59434 -0.59229 -0.57968 Alpha occ. eigenvalues -- -0.57356 -0.56811 -0.55505 -0.55055 -0.53144 Alpha occ. eigenvalues -- -0.52187 -0.51760 -0.50936 -0.50641 -0.50116 Alpha occ. eigenvalues -- -0.49133 -0.48760 -0.48020 -0.47822 -0.47132 Alpha occ. eigenvalues -- -0.46390 -0.46248 -0.46101 -0.45642 -0.45023 Alpha occ. eigenvalues -- -0.44331 -0.43511 -0.43460 -0.43130 -0.42049 Alpha occ. eigenvalues -- -0.41198 -0.40660 -0.40434 -0.39771 -0.39364 Alpha occ. eigenvalues -- -0.38944 -0.38820 -0.38130 -0.37699 -0.37023 Alpha occ. eigenvalues -- -0.36383 -0.36337 -0.33125 -0.32561 -0.31628 Alpha occ. eigenvalues -- -0.31542 -0.31286 -0.30936 -0.29690 -0.29341 Alpha occ. eigenvalues -- -0.28429 -0.27112 -0.25531 Alpha virt. eigenvalues -- -0.07325 -0.04329 -0.03207 -0.02417 -0.01487 Alpha virt. eigenvalues -- -0.00965 -0.00715 -0.00224 0.00366 0.00568 Alpha virt. eigenvalues -- 0.00914 0.01254 0.01585 0.01856 0.02452 Alpha virt. eigenvalues -- 0.02548 0.02643 0.02770 0.02800 0.03118 Alpha virt. eigenvalues -- 0.03448 0.03793 0.04459 0.04682 0.04936 Alpha virt. eigenvalues -- 0.05248 0.05551 0.05651 0.05781 0.06371 Alpha virt. eigenvalues -- 0.06516 0.06864 0.06999 0.07736 0.07870 Alpha virt. eigenvalues -- 0.08061 0.08277 0.08712 0.08931 0.09272 Alpha virt. eigenvalues -- 0.09390 0.09589 0.10121 0.10466 0.10761 Alpha virt. eigenvalues -- 0.10853 0.11016 0.11104 0.11240 0.11551 Alpha virt. eigenvalues -- 0.11790 0.12100 0.12258 0.12320 0.12536 Alpha virt. eigenvalues -- 0.12727 0.12851 0.13121 0.13222 0.13429 Alpha virt. eigenvalues -- 0.13599 0.13709 0.13909 0.14141 0.14387 Alpha virt. eigenvalues -- 0.14507 0.14629 0.14860 0.15052 0.15160 Alpha virt. eigenvalues -- 0.15348 0.15626 0.15928 0.15994 0.16301 Alpha virt. eigenvalues -- 0.16468 0.16555 0.16946 0.17236 0.17381 Alpha virt. eigenvalues -- 0.17587 0.17804 0.17951 0.18062 0.18235 Alpha virt. eigenvalues -- 0.18344 0.18554 0.18816 0.19065 0.19320 Alpha virt. eigenvalues -- 0.19464 0.19649 0.19957 0.20328 0.20614 Alpha virt. eigenvalues -- 0.20798 0.21008 0.21107 0.21469 0.21788 Alpha virt. eigenvalues -- 0.21905 0.22488 0.22798 0.22897 0.23234 Alpha virt. eigenvalues -- 0.23282 0.23574 0.23780 0.24188 0.24332 Alpha virt. eigenvalues -- 0.24494 0.24629 0.24865 0.25116 0.25318 Alpha virt. eigenvalues -- 0.25421 0.25861 0.26210 0.26249 0.26568 Alpha virt. eigenvalues -- 0.26687 0.26744 0.26822 0.27102 0.27238 Alpha virt. eigenvalues -- 0.27323 0.27609 0.27803 0.28166 0.28275 Alpha virt. eigenvalues -- 0.28568 0.28640 0.28994 0.29227 0.29315 Alpha virt. eigenvalues -- 0.29493 0.29723 0.30009 0.30242 0.30807 Alpha virt. eigenvalues -- 0.30905 0.31179 0.31358 0.31523 0.31614 Alpha virt. eigenvalues -- 0.31860 0.32060 0.32311 0.32653 0.33027 Alpha virt. eigenvalues -- 0.33264 0.33405 0.33816 0.34121 0.34470 Alpha virt. eigenvalues -- 0.34644 0.34785 0.35292 0.35664 0.35864 Alpha virt. eigenvalues -- 0.36129 0.36279 0.36730 0.36901 0.37385 Alpha virt. eigenvalues -- 0.37760 0.38211 0.38435 0.38737 0.38806 Alpha virt. eigenvalues -- 0.39143 0.39371 0.39645 0.40060 0.40609 Alpha virt. eigenvalues -- 0.40755 0.41364 0.41515 0.41690 0.41845 Alpha virt. eigenvalues -- 0.42102 0.42345 0.42522 0.43046 0.43263 Alpha virt. eigenvalues -- 0.43721 0.44495 0.44823 0.44964 0.45297 Alpha virt. eigenvalues -- 0.45421 0.45850 0.45998 0.46433 0.46771 Alpha virt. eigenvalues -- 0.46924 0.47307 0.47587 0.48050 0.48468 Alpha virt. eigenvalues -- 0.48942 0.49148 0.49229 0.49312 0.49598 Alpha virt. eigenvalues -- 0.50262 0.50418 0.50706 0.51162 0.51522 Alpha virt. eigenvalues -- 0.51833 0.51947 0.52150 0.52630 0.53335 Alpha virt. eigenvalues -- 0.53580 0.53610 0.54393 0.54818 0.55044 Alpha virt. eigenvalues -- 0.55758 0.56097 0.56422 0.56590 0.56837 Alpha virt. eigenvalues -- 0.56883 0.57718 0.58377 0.58642 0.58811 Alpha virt. eigenvalues -- 0.59484 0.59583 0.59952 0.60300 0.60650 Alpha virt. eigenvalues -- 0.60886 0.61277 0.61671 0.61809 0.61952 Alpha virt. eigenvalues -- 0.62645 0.62730 0.63150 0.63395 0.63560 Alpha virt. eigenvalues -- 0.63931 0.64297 0.64633 0.64853 0.65377 Alpha virt. eigenvalues -- 0.65964 0.66323 0.66476 0.66772 0.66836 Alpha virt. eigenvalues -- 0.67142 0.67725 0.68017 0.68405 0.68693 Alpha virt. eigenvalues -- 0.69128 0.69664 0.69741 0.70096 0.70325 Alpha virt. eigenvalues -- 0.70835 0.70981 0.71095 0.71939 0.72093 Alpha virt. eigenvalues -- 0.72211 0.72576 0.72979 0.73616 0.73772 Alpha virt. eigenvalues -- 0.74223 0.74299 0.74691 0.74808 0.75161 Alpha virt. eigenvalues -- 0.75436 0.75796 0.76151 0.76538 0.77019 Alpha virt. eigenvalues -- 0.77273 0.77514 0.77576 0.78173 0.78329 Alpha virt. eigenvalues -- 0.78529 0.78756 0.79332 0.79645 0.79962 Alpha virt. eigenvalues -- 0.80487 0.80721 0.81330 0.81453 0.81792 Alpha virt. eigenvalues -- 0.82112 0.82441 0.82943 0.83316 0.83524 Alpha virt. eigenvalues -- 0.83716 0.84051 0.84214 0.84787 0.85002 Alpha virt. eigenvalues -- 0.85315 0.85551 0.85935 0.86646 0.87649 Alpha virt. eigenvalues -- 0.87760 0.87998 0.88236 0.88517 0.88923 Alpha virt. eigenvalues -- 0.89130 0.89501 0.89712 0.89919 0.90011 Alpha virt. eigenvalues -- 0.90455 0.90519 0.90989 0.91158 0.91500 Alpha virt. eigenvalues -- 0.92185 0.92202 0.92285 0.93146 0.93462 Alpha virt. eigenvalues -- 0.93832 0.94223 0.94313 0.94854 0.95000 Alpha virt. eigenvalues -- 0.95584 0.95859 0.96076 0.96677 0.96766 Alpha virt. eigenvalues -- 0.97004 0.97851 0.97951 0.98171 0.98798 Alpha virt. eigenvalues -- 0.99001 0.99998 1.00188 1.00465 1.00701 Alpha virt. eigenvalues -- 1.00872 1.01734 1.01778 1.02380 1.02768 Alpha virt. eigenvalues -- 1.03390 1.03835 1.04151 1.04236 1.04769 Alpha virt. eigenvalues -- 1.05194 1.05523 1.05692 1.06277 1.06551 Alpha virt. eigenvalues -- 1.07401 1.07655 1.08085 1.08912 1.09103 Alpha virt. eigenvalues -- 1.10212 1.10508 1.10805 1.11115 1.11499 Alpha virt. eigenvalues -- 1.12059 1.12434 1.13276 1.13496 1.13820 Alpha virt. eigenvalues -- 1.14095 1.14566 1.15238 1.16004 1.16858 Alpha virt. eigenvalues -- 1.17115 1.17874 1.18203 1.18614 1.19289 Alpha virt. eigenvalues -- 1.19480 1.20582 1.20793 1.20959 1.21513 Alpha virt. eigenvalues -- 1.21654 1.22343 1.22527 1.22959 1.23421 Alpha virt. eigenvalues -- 1.24447 1.24595 1.25208 1.25438 1.26401 Alpha virt. eigenvalues -- 1.27572 1.27613 1.28268 1.28497 1.28947 Alpha virt. eigenvalues -- 1.29806 1.30190 1.31077 1.31360 1.31985 Alpha virt. eigenvalues -- 1.32447 1.33317 1.33626 1.34193 1.34958 Alpha virt. eigenvalues -- 1.35483 1.35588 1.35857 1.36001 1.36909 Alpha virt. eigenvalues -- 1.37594 1.38432 1.38852 1.39906 1.40664 Alpha virt. eigenvalues -- 1.41324 1.41601 1.42120 1.42547 1.43288 Alpha virt. eigenvalues -- 1.43772 1.44050 1.44397 1.45069 1.45194 Alpha virt. eigenvalues -- 1.45416 1.45692 1.46477 1.47505 1.47672 Alpha virt. eigenvalues -- 1.47707 1.48744 1.49463 1.50487 1.51544 Alpha virt. eigenvalues -- 1.51890 1.52479 1.52631 1.53197 1.53882 Alpha virt. eigenvalues -- 1.54370 1.54762 1.54937 1.55791 1.56784 Alpha virt. eigenvalues -- 1.56833 1.58313 1.58419 1.59642 1.60668 Alpha virt. eigenvalues -- 1.61619 1.61888 1.62575 1.63513 1.64400 Alpha virt. eigenvalues -- 1.65233 1.65941 1.66664 1.67666 1.68035 Alpha virt. eigenvalues -- 1.69064 1.69747 1.70543 1.70819 1.71910 Alpha virt. eigenvalues -- 1.72402 1.72872 1.74045 1.74620 1.75151 Alpha virt. eigenvalues -- 1.76212 1.76924 1.77509 1.78339 1.78932 Alpha virt. eigenvalues -- 1.79583 1.80437 1.80786 1.81498 1.82774 Alpha virt. eigenvalues -- 1.83256 1.84751 1.85304 1.86316 1.88497 Alpha virt. eigenvalues -- 1.88877 1.88987 1.89550 1.90073 1.90695 Alpha virt. eigenvalues -- 1.91576 1.92678 1.93631 1.95058 1.96362 Alpha virt. eigenvalues -- 1.96783 1.97979 1.99431 2.00029 2.00838 Alpha virt. eigenvalues -- 2.01143 2.02117 2.03253 2.03713 2.05189 Alpha virt. eigenvalues -- 2.05541 2.05716 2.06247 2.07012 2.08528 Alpha virt. eigenvalues -- 2.09010 2.09545 2.10332 2.10983 2.11593 Alpha virt. eigenvalues -- 2.12490 2.14365 2.15289 2.16026 2.16567 Alpha virt. eigenvalues -- 2.17387 2.17905 2.19376 2.19941 2.20942 Alpha virt. eigenvalues -- 2.22391 2.24186 2.25787 2.26377 2.28276 Alpha virt. eigenvalues -- 2.28562 2.29305 2.30595 2.31413 2.31726 Alpha virt. eigenvalues -- 2.32188 2.35281 2.35793 2.37029 2.37566 Alpha virt. eigenvalues -- 2.39535 2.40167 2.40998 2.42186 2.43397 Alpha virt. eigenvalues -- 2.44055 2.44513 2.46486 2.46732 2.47363 Alpha virt. eigenvalues -- 2.48607 2.50033 2.51686 2.52260 2.54139 Alpha virt. eigenvalues -- 2.54421 2.55458 2.55607 2.56682 2.57359 Alpha virt. eigenvalues -- 2.58377 2.58744 2.60790 2.61508 2.62974 Alpha virt. eigenvalues -- 2.64605 2.65128 2.66726 2.67370 2.69304 Alpha virt. eigenvalues -- 2.69615 2.71660 2.72771 2.75478 2.76323 Alpha virt. eigenvalues -- 2.77860 2.78249 2.79876 2.81844 2.83915 Alpha virt. eigenvalues -- 2.84512 2.85960 2.87629 2.88891 2.89431 Alpha virt. eigenvalues -- 2.89521 2.89882 2.91032 2.91265 2.91945 Alpha virt. eigenvalues -- 2.92904 2.93556 2.94025 2.94498 2.95963 Alpha virt. eigenvalues -- 2.96052 2.96915 2.97111 2.98189 2.99573 Alpha virt. eigenvalues -- 3.01014 3.02156 3.03855 3.04451 3.05607 Alpha virt. eigenvalues -- 3.06318 3.07616 3.08000 3.09138 3.10247 Alpha virt. eigenvalues -- 3.10884 3.11852 3.13277 3.13559 3.14657 Alpha virt. eigenvalues -- 3.14977 3.15386 3.16075 3.18230 3.18395 Alpha virt. eigenvalues -- 3.19210 3.19577 3.21631 3.22430 3.22866 Alpha virt. eigenvalues -- 3.23547 3.24815 3.25314 3.26215 3.26603 Alpha virt. eigenvalues -- 3.27561 3.28083 3.29046 3.30174 3.30589 Alpha virt. eigenvalues -- 3.31409 3.32230 3.32922 3.33671 3.34332 Alpha virt. eigenvalues -- 3.34626 3.35848 3.36262 3.37371 3.38059 Alpha virt. eigenvalues -- 3.38686 3.39256 3.40042 3.40380 3.40436 Alpha virt. eigenvalues -- 3.40861 3.41253 3.42293 3.42526 3.43423 Alpha virt. eigenvalues -- 3.44022 3.44508 3.45151 3.45668 3.46657 Alpha virt. eigenvalues -- 3.46922 3.47481 3.47996 3.48574 3.49152 Alpha virt. eigenvalues -- 3.50173 3.50990 3.51213 3.51645 3.52258 Alpha virt. eigenvalues -- 3.53242 3.53932 3.54464 3.56199 3.56436 Alpha virt. eigenvalues -- 3.56992 3.57190 3.57531 3.57951 3.58146 Alpha virt. eigenvalues -- 3.58498 3.59011 3.59700 3.60230 3.61208 Alpha virt. eigenvalues -- 3.61379 3.61713 3.62239 3.62960 3.63109 Alpha virt. eigenvalues -- 3.63607 3.64430 3.65251 3.65676 3.66415 Alpha virt. eigenvalues -- 3.67442 3.67884 3.68278 3.68826 3.69083 Alpha virt. eigenvalues -- 3.69733 3.70451 3.71539 3.72062 3.72213 Alpha virt. eigenvalues -- 3.72989 3.74481 3.75036 3.75155 3.75824 Alpha virt. eigenvalues -- 3.76408 3.77713 3.77953 3.79475 3.80350 Alpha virt. eigenvalues -- 3.80673 3.81613 3.82640 3.83643 3.83998 Alpha virt. eigenvalues -- 3.84318 3.85479 3.86271 3.86901 3.87791 Alpha virt. eigenvalues -- 3.89088 3.89926 3.90927 3.91124 3.91960 Alpha virt. eigenvalues -- 3.92837 3.94378 3.95231 3.96645 3.98541 Alpha virt. eigenvalues -- 3.99846 4.00264 4.02028 4.02432 4.03160 Alpha virt. eigenvalues -- 4.03787 4.05159 4.05427 4.06535 4.07360 Alpha virt. eigenvalues -- 4.07677 4.08407 4.08976 4.10665 4.11270 Alpha virt. eigenvalues -- 4.12736 4.12837 4.14445 4.15386 4.16899 Alpha virt. eigenvalues -- 4.17447 4.18958 4.19870 4.21486 4.22458 Alpha virt. eigenvalues -- 4.23282 4.25242 4.28099 4.31973 4.32287 Alpha virt. eigenvalues -- 4.35137 4.38810 4.39473 4.42742 4.49959 Alpha virt. eigenvalues -- 4.51398 4.51672 4.54457 4.56146 4.58443 Alpha virt. eigenvalues -- 4.65933 4.67138 4.68465 4.75039 4.78476 Alpha virt. eigenvalues -- 4.80144 4.81365 4.81572 4.85173 4.87006 Alpha virt. eigenvalues -- 4.88509 4.94592 4.98086 5.01628 5.02867 Alpha virt. eigenvalues -- 5.04303 5.06642 5.08012 5.09713 5.10407 Alpha virt. eigenvalues -- 5.10529 5.13626 5.15134 5.15969 5.17387 Alpha virt. eigenvalues -- 5.20259 5.21453 5.25759 5.27705 5.28793 Alpha virt. eigenvalues -- 5.32581 5.34589 5.37488 5.40087 5.45913 Alpha virt. eigenvalues -- 5.52300 5.53586 5.59968 5.63545 5.70847 Alpha virt. eigenvalues -- 5.73744 5.79303 5.94755 5.98415 6.40058 Alpha virt. eigenvalues -- 6.50263 6.55230 6.67601 6.81501 6.88254 Alpha virt. eigenvalues -- 6.99084 7.11589 7.16700 7.27805 7.49700 Alpha virt. eigenvalues -- 8.19323 8.21937 8.23306 8.23513 8.26331 Alpha virt. eigenvalues -- 8.26543 8.31398 8.31710 8.33216 8.34348 Alpha virt. eigenvalues -- 8.36216 8.37739 8.38494 8.39899 8.40787 Alpha virt. eigenvalues -- 8.43245 8.45398 8.46371 8.46769 8.47757 Alpha virt. eigenvalues -- 8.48292 8.49034 8.51310 8.51667 8.52438 Alpha virt. eigenvalues -- 8.53404 8.53608 8.54679 8.56818 8.58037 Alpha virt. eigenvalues -- 8.62108 8.62166 8.63262 8.65986 8.66389 Alpha virt. eigenvalues -- 8.66497 8.67099 8.69858 8.71514 8.71913 Alpha virt. eigenvalues -- 8.73161 8.74351 8.74681 8.77080 8.78960 Alpha virt. eigenvalues -- 8.80937 8.81356 8.83725 8.86546 8.87132 Alpha virt. eigenvalues -- 8.88964 8.93931 9.09015 9.16409 9.19832 Alpha virt. eigenvalues -- 9.23495 9.26160 9.29059 9.51398 9.59030 Alpha virt. eigenvalues -- 9.76686 9.81118 17.41909 17.82538 17.93526 Alpha virt. eigenvalues -- 23.76278 23.79408 23.92951 23.97954 24.04799 Alpha virt. eigenvalues -- 24.06871 24.08647 24.08862 24.09916 24.12338 Alpha virt. eigenvalues -- 24.13340 24.14188 24.15113 24.16963 24.20429 Alpha virt. eigenvalues -- 24.22968 24.23256 24.25890 24.26905 24.30985 Alpha virt. eigenvalues -- 24.31397 24.35198 35.67578 35.69564 35.81366 Alpha virt. eigenvalues -- 35.82600 35.94160 50.25786 66.95734 67.01345 Alpha virt. eigenvalues -- 189.56831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.747491 -0.003880 0.000018 -0.000700 -0.022200 -0.019800 2 F -0.003880 9.299409 0.000217 -0.001164 -0.037806 -0.006959 3 F 0.000018 0.000217 9.366236 0.002705 0.000832 0.000148 4 O -0.000700 -0.001164 0.002705 8.296302 0.030740 -0.001041 5 N -0.022200 -0.037806 0.000832 0.030740 6.843396 -0.212968 6 N -0.019800 -0.006959 0.000148 -0.001041 -0.212968 7.665165 7 N 0.000549 0.002212 0.000401 -0.001524 0.000772 -0.008553 8 N -0.269592 0.000612 -0.000023 0.011626 0.009101 0.003032 9 N 0.000044 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001511 0.000944 -0.000722 0.005278 -0.038205 0.330630 11 C -0.000427 -0.035972 -0.004758 -0.008918 0.290832 -0.151674 12 C 0.518919 0.115066 0.001538 -0.160524 -0.611218 -0.741681 13 C -0.289175 -0.122150 -0.026216 0.263049 -0.234477 0.087629 14 C 0.375427 -0.047175 0.007921 -0.105475 -0.027982 -0.171911 15 C -0.219325 -0.002261 -0.005233 0.084998 0.008206 0.000359 16 C -1.246594 0.025239 0.000468 0.017704 -0.034483 -0.076474 17 C -2.783369 -0.003283 -0.000005 -0.018623 0.020138 0.016851 18 C 2.390187 0.007904 0.000030 -0.032641 -0.007937 -0.045245 19 C -0.013805 -0.000000 -0.000000 0.000092 -0.000018 0.000190 20 C 0.312119 0.000010 -0.000001 0.004449 0.001781 -0.001461 21 C -0.262076 -0.000018 0.000000 0.000843 0.000352 0.001437 22 C -0.010558 -0.000002 -0.000000 0.001630 -0.000500 0.000095 23 C -0.041179 -0.000002 -0.000000 -0.000080 0.000038 0.000853 24 C -0.053626 -0.000006 0.000001 -0.007567 -0.000976 0.005616 25 C 0.299659 0.000043 -0.000002 0.013286 -0.002503 -0.002266 26 C -0.187621 -0.030838 -0.060648 -0.098889 -0.077372 0.495079 27 C 0.006967 -0.000233 -0.117793 -0.038327 0.169701 0.150236 28 C 0.030391 -0.010746 0.302840 0.044659 0.006704 -0.094860 29 C -0.013888 0.075460 -0.156642 0.040739 0.028913 0.070266 30 C -0.020327 -0.015984 0.033523 0.010873 0.138472 -0.019746 31 C -0.153277 0.112832 0.015999 -0.004827 0.213024 0.087532 32 H -0.000082 0.000020 -0.000193 -0.000789 0.026883 -0.050564 33 H 0.001103 0.019153 -0.000310 -0.001491 -0.075449 -0.003263 34 H 0.012550 -0.000552 0.000930 0.093379 -0.046328 0.072008 35 H -0.120997 0.025884 0.000469 -0.010775 -0.023926 -0.015212 36 H -0.200142 -0.000066 -0.000000 -0.000535 -0.000572 0.000115 37 H 0.014564 0.000004 0.000000 0.000113 0.000132 -0.000026 38 H 0.000415 -0.000000 0.000000 0.000010 -0.000004 0.000004 39 H 0.000646 0.000000 0.000000 -0.000018 0.000025 0.000014 40 H 0.000522 0.000060 -0.000024 0.003405 0.001642 -0.004067 41 H -0.003653 -0.001785 -0.023229 -0.019387 -0.007416 -0.002225 42 H -0.000087 -0.001305 -0.017446 -0.000365 -0.001072 0.000557 43 H 0.001103 -0.024259 -0.001598 -0.000236 0.000075 -0.001770 44 H -0.055155 -0.039391 -0.000076 0.015814 0.104275 0.043914 45 H -0.048012 0.001336 0.000074 0.000144 -0.066997 0.038350 46 H 0.005305 -0.001551 0.001091 -0.010710 0.000011 0.001180 47 H -0.001841 -0.000850 -0.000289 0.001089 -0.001260 -0.000593 48 H -0.000958 0.001111 -0.003166 0.009734 0.003429 0.000425 7 8 9 10 11 12 1 S 0.000549 -0.269592 0.000044 -0.001511 -0.000427 0.518919 2 F 0.002212 0.000612 0.000000 0.000944 -0.035972 0.115066 3 F 0.000401 -0.000023 0.000000 -0.000722 -0.004758 0.001538 4 O -0.001524 0.011626 -0.000000 0.005278 -0.008918 -0.160524 5 N 0.000772 0.009101 0.000000 -0.038205 0.290832 -0.611218 6 N -0.008553 0.003032 -0.000000 0.330630 -0.151674 -0.741681 7 N 6.904128 -0.000233 0.000000 0.270101 0.207386 0.070719 8 N -0.000233 7.026193 0.000013 0.001013 0.008823 0.060575 9 N 0.000000 0.000013 6.984122 -0.000000 -0.000000 -0.000002 10 C 0.270101 0.001013 -0.000000 5.034351 -0.191875 -0.108642 11 C 0.207386 0.008823 -0.000000 -0.191875 6.050398 -0.975319 12 C 0.070719 0.060575 -0.000002 -0.108642 -0.975319 14.935583 13 C 0.022220 0.079526 -0.000007 -0.033374 0.095478 -2.070741 14 C 0.002849 -0.366826 0.000019 -0.007516 -0.072102 1.210804 15 C -0.000391 0.145131 -0.000001 0.001949 0.002126 -0.230298 16 C 0.003546 0.414393 -0.000107 -0.007722 -0.035265 0.495177 17 C -0.000529 0.073115 0.000066 0.003700 -0.000987 -0.338454 18 C 0.000399 -0.141746 -0.002959 -0.004665 0.011263 0.249227 19 C -0.000001 -0.000909 -0.166736 0.000031 -0.000012 -0.000471 20 C -0.000048 -0.222894 0.026382 -0.001148 0.001222 -0.015199 21 C -0.000016 -0.104631 0.001622 0.000172 0.000206 -0.043155 22 C 0.000001 -0.038013 -0.048171 -0.000044 -0.000120 0.000924 23 C -0.000001 0.016225 0.546608 0.000083 -0.000071 -0.002116 24 C 0.000014 0.069215 -0.025023 0.000928 -0.000385 -0.022782 25 C 0.000064 0.125781 0.000378 0.000336 -0.000719 0.082594 26 C 0.012362 0.069013 -0.000003 0.036562 0.115319 -2.250996 27 C -0.018533 0.011962 0.000000 0.025585 0.088996 -1.713025 28 C 0.010875 -0.001234 0.000000 -0.024492 -0.090121 0.803082 29 C -0.001556 0.002829 -0.000000 0.017679 0.080485 -0.569428 30 C -0.028747 -0.009451 0.000000 0.004782 0.089390 -0.768022 31 C -0.003850 0.000058 -0.000000 0.008437 -0.015459 -1.557410 32 H -0.024186 -0.000218 0.000000 0.406621 -0.030330 0.022792 33 H 0.001276 -0.000356 -0.000000 -0.012079 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0.005305 -0.001841 -0.000958 2 F -0.024259 -0.039391 0.001336 -0.001551 -0.000850 0.001111 3 F -0.001598 -0.000076 0.000074 0.001091 -0.000289 -0.003166 4 O -0.000236 0.015814 0.000144 -0.010710 0.001089 0.009734 5 N 0.000075 0.104275 -0.066997 0.000011 -0.001260 0.003429 6 N -0.001770 0.043914 0.038350 0.001180 -0.000593 0.000425 7 N -0.000245 -0.011742 0.006385 -0.000071 0.000028 0.000001 8 N -0.000132 0.022608 -0.020736 -0.017373 0.009003 0.005048 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000186 0.000486 -0.010395 -0.000532 0.000068 -0.000043 11 C -0.000196 0.035316 0.011960 0.002732 -0.000818 -0.001843 12 C 0.008776 -0.182990 0.174564 -0.023873 -0.001701 -0.014220 13 C 0.010535 -0.076821 0.196234 -0.009504 -0.016853 -0.002311 14 C -0.002366 -0.008188 -0.047512 0.034238 -0.101404 -0.137767 15 C 0.001980 0.063433 -0.068271 0.313801 0.566640 0.510840 16 C -0.003087 0.008481 0.015593 0.002167 -0.009739 -0.055568 17 C -0.000172 0.051205 0.015418 -0.018228 0.011805 -0.005674 18 C -0.000378 -0.053531 -0.035260 0.010878 -0.046134 -0.010633 19 C -0.000000 0.000173 0.000301 0.000055 -0.000010 0.000009 20 C -0.000021 -0.004604 0.007796 -0.002335 -0.002507 0.001913 21 C -0.000014 -0.000384 -0.003258 0.002420 -0.001886 -0.000238 22 C -0.000000 -0.000846 -0.001466 0.000618 -0.000040 0.000073 23 C -0.000000 0.000322 0.004708 0.000747 -0.000264 0.000018 24 C 0.000001 0.003158 0.002753 -0.001038 0.001209 -0.000617 25 C 0.000009 -0.000134 -0.008103 0.007195 0.000584 -0.000562 26 C 0.009446 0.036625 0.075154 0.008756 0.021438 0.024667 27 C -0.000559 0.040654 0.018114 0.031446 -0.016129 0.032678 28 C 0.006424 -0.026839 -0.011304 0.016928 -0.011930 -0.038354 29 C -0.101343 0.016071 0.005650 -0.000423 0.000873 0.012801 30 C 0.335204 0.076364 -0.030954 -0.006252 0.003377 0.023002 31 C 0.039493 0.169907 -0.024416 -0.016697 0.015799 0.054437 32 H -0.000005 0.002040 -0.003637 0.000002 0.000004 -0.000061 33 H -0.003449 -0.045922 0.019197 0.000052 -0.000125 -0.000944 34 H -0.000130 -0.003991 0.019323 0.015376 -0.001925 -0.000062 35 H -0.006406 -0.047206 0.010769 0.005100 -0.029062 -0.032682 36 H -0.000005 0.000928 -0.001262 -0.000921 0.000859 -0.000280 37 H 0.000000 0.000399 -0.001182 0.000399 -0.000260 0.000010 38 H -0.000000 -0.000022 -0.000062 -0.000037 0.000028 -0.000001 39 H 0.000000 0.000027 -0.000486 0.000200 -0.000031 -0.000015 40 H 0.000001 0.000357 -0.001757 -0.006582 0.001652 0.000549 41 H 0.001421 0.001743 -0.002598 -0.004333 0.001284 0.001063 42 H 0.003807 0.000231 -0.000013 -0.000084 0.000079 -0.000159 43 H 0.638874 -0.000172 0.000061 0.000237 0.000131 -0.000430 44 H -0.000172 0.790491 -0.120151 -0.000713 0.000884 0.003828 45 H 0.000061 -0.120151 0.717704 0.001569 -0.002190 -0.000892 46 H 0.000237 -0.000713 0.001569 0.606966 -0.021352 -0.042824 47 H 0.000131 0.000884 -0.002190 -0.021352 0.547578 0.002165 48 H -0.000430 0.003828 -0.000892 -0.042824 0.002165 0.584476 Mulliken charges: 1 1 S -0.674122 2 F -0.299280 3 F -0.317070 4 O -0.428058 5 N 0.632194 6 N -0.439326 7 N -0.418806 8 N 0.014423 9 N -0.308088 10 C 0.285029 11 C 0.211878 12 C -0.620079 13 C -0.344886 14 C -0.185892 15 C -0.518935 16 C 1.110054 17 C 0.575236 18 C -0.326046 19 C -0.679477 20 C 0.727857 21 C -0.184275 22 C -0.350161 23 C 0.962127 24 C -0.459684 25 C -0.008024 26 C 0.367064 27 C -0.135408 28 C -0.120168 29 C 0.085495 30 C -0.215062 31 C 0.278738 32 H 0.023103 33 H 0.016382 34 H 0.414583 35 H 0.144166 36 H 0.046847 37 H 0.044352 38 H 0.087359 39 H 0.098275 40 H 0.003641 41 H 0.082412 42 H 0.098914 43 H 0.089210 44 H 0.189145 45 H 0.167759 46 H 0.115964 47 H 0.082616 48 H 0.078028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.674122 2 F -0.299280 3 F -0.317070 4 O -0.013475 5 N 0.632194 6 N -0.439326 7 N -0.418806 8 N 0.014423 9 N -0.308088 10 C 0.308132 11 C 0.228260 12 C -0.263175 13 C -0.344886 14 C -0.041727 15 C -0.242326 16 C 1.110054 17 C 0.622083 18 C -0.326046 19 C -0.679477 20 C 0.727857 21 C -0.139924 22 C -0.262802 23 C 0.962127 24 C -0.361410 25 C -0.004384 26 C 0.367064 27 C -0.052997 28 C -0.120168 29 C 0.184409 30 C -0.125852 31 C 0.278738 Electronic spatial extent (au): = 100079.5898 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.3331 Y= 0.7329 Z= -2.1161 Tot= 11.5523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.9583 YY= -202.9827 ZZ= -228.0588 XY= -90.8942 XZ= -85.8405 YZ= 7.5784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0416 YY= 7.0172 ZZ= -18.0589 XY= -90.8942 XZ= -85.8405 YZ= 7.5784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.1833 YYY= -5315.8708 ZZZ= -3903.4490 XYY= -937.9702 XXY= -1641.8436 XXZ= -1196.5215 XZZ= -969.2847 YZZ= -1445.1985 YYZ= -1080.7200 XYZ= -525.3567 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3697.2692 YYYY= -98629.7948 ZZZZ= -59449.3555 XXXY= -1949.0408 XXXZ= -2517.9254 YYYX= -10990.0111 YYYZ= -26207.4012 ZZZX= -11958.3186 ZZZY= -22888.7091 XXYY= -15649.6067 XXZZ= -10709.2423 YYZZ= -20683.2728 XXYZ= -8205.9711 YYXZ= -4609.0433 ZZXY= -5150.0526 N-N= 3.134365300182D+03 E-N=-1.048078683367D+04 KE= 1.792870387358D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\07-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=tetrahydrofuran)\\gaussian input\\0 ,1\S,0,-2.901837,8.101468,6.704193\F,0,-1.70462,11.027358,3.033252\F,0 ,2.317935,9.179463,-0.07777\O,0,1.178731,8.316893,4.486444\N,0,1.08039 ,11.284854,4.982751\N,0,2.362988,11.070276,5.339832\N,0,2.165338,13.01 9828,4.214722\N,0,-0.479053,7.325812,6.511554\N,0,3.573583,4.012777,12 .031505\C,0,2.969485,12.137819,4.858337\C,0,0.983799,12.443682,4.31079 2\C,0,0.046628,10.313031,5.239235\C,0,0.063804,9.13361,4.237086\C,0,-1 .256561,8.31696,4.394161\C,0,-1.258381,7.086933,3.485858\C,0,-1.425892 ,7.893466,5.822658\C,0,-2.17008,7.374658,8.070923\C,0,-0.876432,7.0282 07,7.795194\C,0,2.818871,4.523992,11.315296\C,0,0.069649,6.386333,8.71 3027\C,0,-0.205974,6.27863,10.080093\C,0,0.689057,5.667191,10.93597\C, 0,1.889056,5.153217,10.43409\C,0,2.177836,5.258732,9.070989\C,0,1.2730 07,5.869893,8.223211\C,0,0.190203,9.631055,2.80969\C,0,1.219923,9.1767 87,1.992223\C,0,1.31427,9.633895,0.690924\C,0,0.417215,10.536754,0.151 832\C,0,-0.612049,11.000297,0.959359\C,0,-0.703506,10.541401,2.257957\ H,0,4.029039,12.287956,4.98283\H,0,0.047214,12.817231,3.93162\H,0,1.00 155,7.861345,5.326686\H,0,-2.084775,8.971383,4.123427\H,0,-2.727152,7. 231296,8.980369\H,0,-1.121296,6.686859,10.484323\H,0,0.469787,5.590409 ,11.990862\H,0,3.104833,4.860879,8.684477\H,0,1.489981,5.946516,7.1683 4\H,0,1.939331,8.473081,2.37899\H,0,0.526721,10.869029,-0.869531\H,0,- 1.33883,11.711836,0.596632\H,0,-0.907936,10.830771,5.206136\H,0,0.1971 34,9.919327,6.241631\H,0,-0.406006,6.452268,3.720466\H,0,-2.172321,6.5 12825,3.626458\H,0,-1.194016,7.384731,2.440852\\Version=ES64L-G16RevA. 03\HF=-1797.9719272\RMSD=3.543e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 1 days 17 hours 40 minutes 26.4 seconds. Elapsed time: 0 days 10 hours 26 minutes 5.7 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Mar 7 03:43:27 2024.