Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_water_UV.com Output=Isavuconazole_GALJUC_2113413_B3LYP_6311Gdp_opt_water_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39647.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= 39649. 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 8-Mar-2024 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=wat er) ---------------------------------------------------------------------- 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=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5,53=1/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----------------------------------------- Isavuconazole_GALJUC_2113413_opt_water_UV ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.93452 8.08075 6.76754 F -1.98955 10.8033 2.72527 F 2.43063 9.26843 -0.05132 O 1.1116 8.45283 4.49753 N 1.10916 11.30334 5.05002 N 2.13036 11.11627 5.9295 N 2.61634 12.80631 4.51048 N -0.4823 7.37617 6.52287 N 3.72408 4.02533 11.95433 C 3.00609 12.03631 5.56409 C 1.42086 12.31706 4.21727 C -0.09405 10.48343 5.10034 C -0.03786 9.22076 4.18231 C -1.34254 8.36773 4.40971 C -1.40518 7.13459 3.48529 C -1.45317 7.92752 5.85073 C -2.15193 7.34797 8.11789 C -0.84975 7.04271 7.81548 C 2.95355 4.5358 11.25853 C 0.12911 6.40364 8.71214 C -0.12504 6.26481 10.08725 C 0.79413 5.65295 10.92436 C 2.00205 5.16567 10.39963 C 2.27076 5.30187 9.02975 C 1.34221 5.91469 8.20096 C 0.09028 9.63673 2.71252 C 1.2127 9.26181 1.9667 C 1.32318 9.65099 0.64304 C 0.36233 10.40833 -0.00395 C -0.76092 10.78987 0.7249 C -0.87076 10.40231 2.04949 H 3.94887 12.15965 6.07543 H 0.7619 12.66518 3.43756 H 0.92468 7.98019 5.3312 H -2.19805 9.00729 4.18933 H -2.69451 7.1771 9.03359 H -1.0436 6.64575 10.5151 H 0.58523 5.55535 11.98215 H 3.2007 4.92699 8.62096 H 1.55244 6.01139 7.14452 H 1.98861 8.66718 2.42638 H 0.48557 10.69124 -1.04116 H -1.54784 11.38201 0.27566 H -0.94538 11.10908 4.83619 H -0.20834 10.17031 6.13644 H -0.54687 6.48121 3.64833 H -2.3149 6.56569 3.68654 H -1.41973 7.43709 2.43712 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.934519 8.080746 6.767543 2 9 0 -1.989548 10.803297 2.725266 3 9 0 2.430626 9.268429 -0.051316 4 8 0 1.111604 8.452832 4.497532 5 7 0 1.109162 11.303341 5.050015 6 7 0 2.130357 11.116274 5.929496 7 7 0 2.616337 12.806315 4.510478 8 7 0 -0.482298 7.376169 6.522867 9 7 0 3.724077 4.025326 11.954333 10 6 0 3.006091 12.036310 5.564085 11 6 0 1.420863 12.317058 4.217267 12 6 0 -0.094052 10.483430 5.100342 13 6 0 -0.037859 9.220763 4.182305 14 6 0 -1.342536 8.367729 4.409709 15 6 0 -1.405178 7.134593 3.485293 16 6 0 -1.453166 7.927521 5.850727 17 6 0 -2.151928 7.347975 8.117889 18 6 0 -0.849753 7.042714 7.815477 19 6 0 2.953546 4.535799 11.258531 20 6 0 0.129114 6.403641 8.712140 21 6 0 -0.125038 6.264809 10.087253 22 6 0 0.794127 5.652952 10.924355 23 6 0 2.002046 5.165670 10.399634 24 6 0 2.270758 5.301873 9.029753 25 6 0 1.342208 5.914686 8.200955 26 6 0 0.090281 9.636730 2.712516 27 6 0 1.212701 9.261808 1.966704 28 6 0 1.323183 9.650993 0.643044 29 6 0 0.362334 10.408329 -0.003954 30 6 0 -0.760923 10.789871 0.724900 31 6 0 -0.870761 10.402305 2.049492 32 1 0 3.948874 12.159649 6.075434 33 1 0 0.761897 12.665184 3.437555 34 1 0 0.924680 7.980193 5.331197 35 1 0 -2.198054 9.007292 4.189329 36 1 0 -2.694512 7.177101 9.033587 37 1 0 -1.043597 6.645753 10.515098 38 1 0 0.585225 5.555354 11.982148 39 1 0 3.200703 4.926988 8.620958 40 1 0 1.552442 6.011391 7.144523 41 1 0 1.988613 8.667185 2.426376 42 1 0 0.485571 10.691243 -1.041155 43 1 0 -1.547842 11.382010 0.275662 44 1 0 -0.945383 11.109081 4.836191 45 1 0 -0.208341 10.170314 6.136439 46 1 0 -0.546866 6.481206 3.648328 47 1 0 -2.314897 6.565687 3.686541 48 1 0 -1.419726 7.437090 2.437118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.964399 0.000000 3 F 8.757409 5.440879 0.000000 4 O 4.654300 4.275834 4.805938 0.000000 5 N 5.448521 3.905958 5.648957 2.903557 0.000000 6 N 5.964036 5.228639 6.266961 3.190972 1.360632 7 N 7.631340 5.330407 5.775906 4.606214 2.195816 8 N 2.563139 5.332802 7.435432 2.793154 4.486058 9 N 9.364087 12.796956 13.164298 9.057136 10.367106 10 C 7.237793 5.876702 6.286895 4.191412 2.097582 11 C 6.589355 4.018512 5.341775 3.886699 1.348425 12 C 4.076850 3.055521 5.864282 2.437276 1.456884 13 C 4.046447 2.904560 4.900942 1.417869 2.530950 14 C 2.859397 3.031165 5.911747 2.457185 3.877968 15 C 3.742627 3.791902 5.636865 3.016053 5.113582 16 C 1.748839 4.280923 7.191383 2.947055 4.313099 17 C 1.724192 6.406715 9.561582 4.997833 5.974235 18 C 2.553806 6.430503 8.809150 4.104158 5.444086 19 C 8.210051 11.684705 12.271262 8.027889 9.367339 20 C 3.997497 7.725824 9.502743 4.788256 6.195056 21 C 4.712885 8.847210 10.878591 6.128761 7.230755 22 C 6.089012 10.074719 11.671125 7.017419 8.156838 23 C 6.786710 10.325289 11.235598 6.814186 8.190645 24 C 6.319386 9.389485 9.910850 5.640320 7.294192 25 C 5.003687 8.061159 8.973975 4.495632 6.246626 26 C 5.292801 2.384687 3.640279 2.372972 3.046246 27 C 6.453092 3.634007 2.357072 2.658901 3.699376 28 C 7.622545 4.078926 1.361955 4.041959 4.711417 29 C 7.882896 3.624361 2.362085 4.964751 5.186656 30 C 6.969750 2.347587 3.619846 4.816727 4.739988 31 C 5.648782 1.367168 4.074092 3.704472 3.706089 32 H 8.031038 6.951847 6.942715 4.927511 3.138266 33 H 6.765307 3.397709 5.147312 4.357724 2.138980 34 H 4.119055 4.822190 5.735754 0.976384 3.340121 35 H 2.836910 2.326497 6.282988 3.369904 4.117074 36 H 2.451353 7.310348 10.638428 6.057211 6.882052 37 H 4.436097 8.880399 11.427938 6.642404 7.496308 38 H 6.779256 10.948070 12.727792 8.043129 9.020440 39 H 7.142989 9.809633 9.728796 5.813652 7.601582 40 H 4.955518 7.418753 7.947302 3.627883 5.708607 41 H 6.589907 4.525271 2.587630 2.259376 3.821810 42 H 8.915575 4.508292 2.605268 6.006618 6.153526 43 H 7.413888 2.555499 4.516896 5.785925 5.464458 44 H 4.105800 2.374824 6.218775 3.376617 2.074756 45 H 3.492368 3.899932 6.787183 2.716250 2.049361 46 H 4.241334 4.649069 5.506490 2.712744 5.287735 47 H 3.488826 4.357435 6.617883 3.994988 6.002383 48 H 4.632653 3.426233 4.936731 3.418285 5.307580 6 7 8 9 10 6 N 0.000000 7 N 2.259652 0.000000 8 N 4.600700 6.567932 0.000000 9 N 9.440347 11.564767 7.643465 0.000000 10 C 1.321704 1.361948 5.899579 10.272616 0.000000 11 C 2.208391 1.324577 5.774963 11.572372 2.098973 12 C 2.456824 3.618003 3.439387 10.161811 3.498197 13 C 3.368501 4.473102 3.013019 10.077160 4.370612 14 C 4.682439 5.948435 2.487697 10.072159 5.805310 15 C 5.859003 7.027945 3.183853 10.377930 6.914297 16 C 4.797498 6.493054 1.303206 8.904211 6.070361 17 C 6.109591 8.095878 2.309232 7.764389 7.423447 18 C 5.388123 7.493724 1.384578 6.866927 6.698679 19 C 8.507579 10.679483 6.503787 1.156910 9.417385 20 C 5.827263 8.051986 2.472358 5.393696 7.064999 21 C 6.775726 9.022575 3.750680 4.828764 7.973283 22 C 7.522102 9.779001 4.896104 3.506370 8.623951 23 C 7.443674 9.666383 5.107602 2.585124 8.461462 24 C 6.590794 8.766979 4.262218 3.506405 7.609482 25 C 5.730377 7.920705 2.877626 4.830200 6.869925 26 C 4.086554 4.433948 4.467299 11.406293 4.731953 27 C 4.470443 4.583068 5.214142 11.553376 4.884185 28 C 5.544831 5.156098 6.557965 12.859148 5.721762 29 C 6.231607 5.586677 7.246157 13.965839 6.375173 30 C 5.962706 5.459170 6.734049 13.855485 6.257932 31 C 4.956903 4.898527 5.414747 12.644535 5.481999 32 H 2.101650 2.154743 6.535837 10.038884 1.079597 33 H 3.237526 2.147098 6.248268 12.488281 3.154999 34 H 3.412715 5.179453 1.940234 8.206310 4.564931 35 H 5.119680 6.141178 3.324121 10.962979 6.176409 36 H 6.959298 8.963910 3.352198 7.724165 8.255073 37 H 7.147537 9.348963 4.097130 5.627499 8.364844 38 H 8.363364 10.607908 5.853095 3.492012 9.436891 39 H 6.833511 8.906252 4.895403 3.492607 7.741111 40 H 5.279215 7.364853 2.527695 5.638681 6.396134 41 H 4.276678 4.676528 4.955135 10.739677 4.715027 42 H 7.174674 6.311444 8.315102 14.960116 7.196626 43 H 6.750230 6.107593 7.497314 14.775158 7.009553 44 H 3.264283 3.958856 4.122373 11.074809 4.123558 45 H 2.531240 4.191784 2.834012 9.331274 3.760599 46 H 5.818514 7.124336 3.011329 9.657226 6.866790 47 H 6.745293 7.996335 3.472758 10.548887 7.859122 48 H 6.191622 7.029737 4.192353 11.343554 7.107644 11 12 13 14 15 11 C 0.000000 12 C 2.537121 0.000000 13 C 3.422884 1.562139 0.000000 14 C 4.823962 2.551838 1.575297 0.000000 15 C 5.948129 3.942353 2.589883 1.542431 0.000000 16 C 5.495113 2.990475 2.541496 1.510813 2.495259 17 C 7.257512 4.813681 4.844114 3.930091 4.697245 18 C 6.776542 4.447648 4.313120 3.687513 4.366627 19 C 10.605494 9.087654 8.998354 8.946864 9.283072 20 C 7.539297 5.453400 5.336990 4.953212 5.496205 21 C 8.571830 6.531999 6.604065 6.175685 6.780941 22 C 9.475660 7.618498 7.673116 7.374005 7.897585 23 C 9.471103 7.794530 7.698063 7.570906 7.955749 24 C 8.549571 6.919619 6.647192 6.618170 6.900174 25 C 7.540976 5.705266 5.383705 5.253458 5.592296 26 C 3.349460 2.540195 1.532882 2.558084 3.015671 27 C 3.800384 3.608275 2.544499 3.646490 3.699249 28 C 4.460102 4.750685 3.816268 4.789634 4.674891 29 C 4.752098 5.125209 4.369809 5.152771 5.100617 30 C 4.391938 4.436566 3.865045 4.447793 4.625569 31 C 3.690131 3.149213 2.576559 3.151618 3.609026 32 H 3.141401 4.483945 5.302361 6.719547 7.786263 33 H 1.078600 2.873597 3.613627 4.882811 5.940196 34 H 4.505046 2.712435 1.945623 2.477820 3.090411 35 H 4.904273 2.726858 2.170728 1.090651 2.152050 36 H 8.157966 5.758873 5.896550 4.962427 5.696293 37 H 8.826094 6.704400 6.909881 6.350617 7.056052 38 H 10.330165 8.491561 8.640660 8.304670 8.868610 39 H 8.784843 7.356915 6.973265 7.086208 7.243115 40 H 6.953242 5.185436 4.647995 4.627357 4.837258 41 H 4.105022 3.845300 2.737942 3.888424 3.871429 42 H 5.582925 6.172288 5.451681 6.201017 6.059160 43 H 5.022328 5.118446 4.713056 5.120389 5.325658 44 H 2.727892 1.089027 2.194746 2.802611 4.222901 45 H 3.308480 1.088394 2.179301 2.741771 4.204354 46 H 6.184886 4.281493 2.837145 2.184436 1.090960 47 H 6.878651 4.720137 3.532720 2.171592 1.091670 48 H 5.920470 4.257976 2.852494 2.182467 1.091049 16 17 18 19 20 16 C 0.000000 17 C 2.442164 0.000000 18 C 2.237685 1.371239 0.000000 19 C 7.756754 6.621014 5.710020 0.000000 20 C 3.607424 2.539302 1.473295 4.236786 0.000000 21 C 4.740959 3.026537 2.508249 3.720087 1.405277 22 C 5.997140 4.407788 3.781389 2.454138 2.428924 23 C 6.344987 5.217693 4.281813 1.428213 2.808573 24 C 5.555884 4.957639 3.773935 2.453675 2.429282 25 C 4.170035 3.777592 2.495142 3.721090 1.404274 26 C 3.892556 6.283626 5.801103 10.356262 6.815413 27 C 4.896203 7.267776 6.586823 10.569000 7.405686 28 C 6.148043 8.558831 7.935273 11.895876 8.779602 29 C 6.612695 9.036128 8.598838 12.963200 9.594906 30 C 5.911544 8.272716 8.020309 12.801097 9.155719 31 C 4.573089 6.913448 6.673371 11.569253 7.834535 32 H 6.866108 8.033904 7.227558 9.272446 7.394215 33 H 5.759805 7.659544 7.305873 11.491644 8.211491 34 H 2.434510 4.198913 3.193607 7.149366 3.814344 35 H 2.116839 4.264862 4.338944 9.823790 5.714064 36 H 3.497809 1.078007 2.214721 6.620227 2.945239 37 H 4.854589 2.732787 2.735527 4.580584 2.164377 38 H 6.883062 5.063397 4.651080 2.678070 3.408897 39 H 6.191597 5.896178 4.640182 2.677855 3.409322 40 H 3.791984 4.056631 2.698953 4.589720 2.153403 41 H 4.911123 7.160846 6.303780 9.798286 6.934854 42 H 7.674301 10.100591 9.671338 13.973642 10.660082 43 H 6.559254 8.839620 8.727292 13.702427 9.938335 44 H 3.377788 5.135291 5.041888 9.982792 6.190209 45 H 2.580957 3.958443 3.607279 8.245066 4.575581 46 H 2.786354 4.827472 4.215704 8.599575 5.109321 47 H 2.698309 4.502819 4.407075 9.445209 5.590715 48 H 3.448821 5.728457 5.422836 10.264518 6.545443 21 22 23 24 25 21 C 0.000000 22 C 1.385631 0.000000 23 C 2.414575 1.404224 0.000000 24 C 2.790231 2.427594 1.402616 0.000000 25 C 2.415267 2.790306 2.414664 1.387318 0.000000 26 C 8.111902 9.154244 9.095988 7.965736 6.748622 27 C 8.758702 9.666362 9.408279 8.166225 7.077138 28 C 10.136896 11.043984 10.759648 9.494716 8.431036 29 C 10.919650 11.925938 11.764726 10.551106 9.406036 30 C 10.417974 11.525407 11.526756 10.405758 9.169623 31 C 9.070864 10.202519 10.266462 9.198239 7.929467 32 H 8.212222 8.706410 8.450123 7.653311 7.093103 33 H 9.271997 10.257905 10.307823 9.368441 8.282268 34 H 5.163770 6.059415 5.896720 4.760739 3.560360 35 H 6.826721 8.097241 8.424179 7.558447 6.179871 36 H 2.923129 4.250722 5.288629 5.307580 4.310693 37 H 1.082553 2.128468 3.388203 3.872623 3.403202 38 H 2.144394 1.082632 2.159534 3.409092 3.872927 39 H 3.873027 3.409438 2.158109 1.082797 2.146149 40 H 3.396737 3.871776 3.393101 2.138571 1.081480 41 H 8.302287 9.095496 8.708251 7.416840 6.429608 42 H 11.991982 12.986647 12.795441 11.560942 10.438674 43 H 11.156946 12.316720 12.399169 11.321832 10.052576 44 H 7.191216 8.358288 8.658139 7.851955 6.598216 45 H 5.555973 6.658501 6.935928 6.182145 4.977630 46 H 6.456355 7.444786 7.335375 6.187856 4.961447 47 H 6.771641 7.930011 8.103188 7.153696 5.846208 48 H 7.846976 8.950837 8.959327 7.851220 6.570221 26 27 28 29 30 26 C 0.000000 27 C 1.398795 0.000000 28 C 2.408934 1.384105 0.000000 29 C 2.837003 2.433337 1.383978 0.000000 30 C 2.450490 2.787875 2.376393 1.392303 0.000000 31 C 1.396176 2.376637 2.712187 2.395245 1.384491 32 H 5.706407 5.724141 6.534407 7.272506 7.258560 33 H 3.185637 3.734916 4.148455 4.134855 3.632393 34 H 3.209023 3.611829 4.992911 5.888626 5.652744 35 H 2.795290 4.078981 5.038809 5.109023 4.152734 36 H 7.332175 8.339853 9.626174 10.072849 9.264187 37 H 8.432788 9.220069 10.587283 11.259843 10.634923 38 H 10.140448 10.697693 12.078664 12.933201 12.487510 39 H 8.171051 8.186691 9.459832 10.606156 10.602623 40 H 5.909626 6.122944 7.454428 8.476446 8.330491 41 H 2.150711 1.080238 2.142650 3.403362 3.867915 42 H 3.918966 3.408697 2.149474 1.082134 2.163891 43 H 3.415802 3.869816 3.372562 2.162178 1.082444 44 H 2.783956 4.037784 4.985468 5.062428 4.127788 45 H 3.478094 4.497937 5.726487 6.171446 5.474847 46 H 3.352467 3.695360 4.751459 5.439495 5.211223 47 H 4.020561 4.761392 5.658411 5.962652 5.387939 48 H 2.682234 3.237369 3.955201 4.238258 3.821891 31 32 33 34 35 31 C 0.000000 32 H 6.521146 0.000000 33 H 3.116555 4.167828 0.000000 34 H 4.456436 5.212244 5.055840 0.000000 35 H 2.878658 7.160969 4.765149 3.479980 0.000000 36 H 7.906048 8.815386 8.566294 5.239389 5.202202 37 H 9.263263 8.662473 9.464934 5.703304 6.850182 38 H 11.147667 9.477348 11.117147 7.087328 8.966078 39 H 9.473124 7.703949 9.627830 5.032382 8.089178 40 H 7.149222 6.684827 7.657645 2.749258 5.636915 41 H 3.365814 5.418076 4.302477 3.168895 4.555421 42 H 3.387509 8.049629 4.902208 6.938983 6.115186 43 H 2.136524 8.028447 4.120558 6.576029 4.623727 44 H 2.875898 5.156856 2.700453 3.678601 2.530836 45 H 4.146777 4.609079 3.801278 2.593989 3.017087 46 H 4.246905 7.638536 6.324466 2.691553 3.065977 47 H 4.414193 8.731211 6.836119 3.898792 2.495573 48 H 3.040414 8.022579 5.752679 3.763893 2.478220 36 37 38 39 40 36 H 0.000000 37 H 2.280948 0.000000 38 H 4.699016 2.448319 0.000000 39 H 6.323514 4.955401 4.305017 0.000000 40 H 4.792083 4.301466 4.954401 2.464255 0.000000 41 H 8.234516 8.871748 10.147205 7.336967 5.431795 42 H 11.133847 12.339016 13.999775 11.573893 9.489181 43 H 9.782503 11.293026 13.249215 11.569786 9.254002 44 H 6.011493 7.223637 9.178853 8.350615 6.128129 45 H 4.851169 5.682679 7.489988 6.729553 4.627443 46 H 5.839321 6.886679 8.461169 6.417703 4.105021 47 H 5.395260 6.946352 8.845823 7.579950 5.217393 48 H 6.723546 8.125358 9.933195 8.117195 5.746831 41 42 43 44 45 41 H 0.000000 42 H 4.287157 0.000000 43 H 4.949986 2.519114 0.000000 44 H 4.514244 6.063449 4.608240 0.000000 45 H 4.566243 7.229850 6.132795 1.764981 0.000000 46 H 3.563751 6.386046 6.032803 4.794482 4.462602 47 H 4.952223 6.871240 5.951423 4.882591 4.840756 48 H 3.623537 5.130112 4.500078 4.411810 4.756358 46 47 48 46 H 0.000000 47 H 1.770461 0.000000 48 H 1.772746 1.766842 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): 0.2256566 0.0705453 0.0648344 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 3100.6861540288 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. ------------------------------------------------------------------------------ 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.30D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.08D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1107 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2435 597. Error on total polarization charges = 0.02314 SCF Done: E(RB3LYP) = -1795.87278290 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0035 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 0.11829658D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1107 314. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2435 597. 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 3 was old state 7 New state 5 was old state 6 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 4 was old state 5 New state 5 was old state 4 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 -1.7557 1.1846 -1.5536 6.8997 0.6856 2 -0.2186 -0.1588 0.5771 0.4060 0.0448 3 -0.2798 0.3115 -0.5455 0.4728 0.0525 4 -0.0096 -0.3539 0.5836 0.4659 0.0545 5 0.2337 -0.2411 0.3921 0.2665 0.0319 6 0.1029 -0.2446 0.6652 0.5130 0.0632 7 0.1853 -0.1407 0.0911 0.0624 0.0077 8 -0.1907 0.2108 -0.2273 0.1325 0.0166 9 0.3421 -0.2503 0.1692 0.2083 0.0263 10 0.2572 -0.2381 -0.0580 0.1262 0.0162 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2618 -0.1761 0.2312 0.1530 0.6842 2 0.0368 0.0263 -0.0955 0.0112 0.0450 3 0.0465 -0.0517 0.0909 0.0131 0.0524 4 0.0026 0.0624 -0.1034 0.0146 0.0554 5 -0.0419 0.0433 -0.0706 0.0086 0.0320 6 -0.0195 0.0453 -0.1237 0.0177 0.0640 7 -0.0341 0.0258 -0.0166 0.0021 0.0076 8 0.0359 -0.0400 0.0433 0.0048 0.0169 9 -0.0648 0.0479 -0.0319 0.0075 0.0264 10 -0.0500 0.0453 0.0117 0.0047 0.0162 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6652 4.2763 -3.1024 2 -1.8339 -0.1107 -0.6912 3 1.9700 0.9392 -0.5109 4 -2.5416 -0.7996 -0.3329 5 -1.5623 -0.8004 0.4906 6 -2.2219 0.0017 0.4481 7 -0.6271 -0.9640 0.3092 8 1.0765 0.4252 -0.6204 9 -1.3759 -1.2657 0.5209 10 -0.6594 -1.5064 0.3883 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0627 -4.3155 7.5509 2.9035 4.7420 -0.1333 2 -0.2471 0.8475 -2.2012 0.6176 0.5204 -1.0963 3 0.1325 -1.3490 2.5416 0.4274 0.9073 0.4172 4 -0.6753 1.8432 -1.3289 0.4238 -0.0690 -1.0140 5 -0.1347 1.1068 -1.9949 -0.3858 -0.8229 -0.2557 6 0.0220 1.4718 -1.8981 -0.4431 -0.1478 -1.8511 7 -0.1869 0.4966 -1.2981 -0.0862 -0.8434 0.6724 8 0.1578 -1.3651 0.1512 0.5308 0.2276 0.5908 9 -0.2680 1.1904 -0.7992 -0.6903 -1.1798 0.3598 10 -0.0684 1.1504 0.0669 -0.3434 -1.0731 1.0117 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 85.4898 140.9339 -167.3556 19.6894 89.76 2 -20.4319 36.4583 -35.0533 -6.3423 91.23 3 -19.6207 54.5474 -49.4632 -4.8455 90.76 4 -110.7075 139.1083 -117.0532 -29.5508 93.89 5 -12.6572 28.2068 -30.4287 -4.9597 91.28 6 11.7779 -58.8259 1.1896 -15.2861 92.27 7 -12.9974 -15.4704 -4.4868 -10.9848 99.11 8 -22.2081 18.7378 -16.3783 -6.6162 93.33 9 2.3985 50.6968 -8.9391 14.7187 85.96 10 -35.0299 -16.5944 -61.0374 -37.5539 105.40 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 7033.9296 -3582.2854 -3408.5669 14.3591 2 -283.5029 -12.4330 282.0749 -4.6203 3 389.7485 -206.8746 -197.0506 -4.7256 4 -17.2413 -200.1190 137.3918 -26.6562 5 258.2292 -136.4800 -136.0308 -4.7605 6 161.6827 0.2994 -210.7909 -16.2696 7 82.1848 -95.9013 -19.9129 -11.2098 8 145.1959 -63.3839 -99.7286 -5.9722 9 332.8210 -223.9837 -62.3399 15.4991 10 119.9448 -253.6661 15.9211 -39.2668 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4596 -0.2086 -0.3592 1.0274 0.6849 2 -0.0081 -0.0042 -0.0551 0.0673 0.0449 3 -0.0130 -0.0161 -0.0496 0.0787 0.0524 4 -0.0000 -0.0221 -0.0603 0.0824 0.0550 5 -0.0098 -0.0104 -0.0277 0.0479 0.0319 6 -0.0020 -0.0111 -0.0823 0.0954 0.0636 7 -0.0063 -0.0036 -0.0015 0.0115 0.0076 8 -0.0068 -0.0084 -0.0098 0.0251 0.0168 9 -0.0221 -0.0120 -0.0054 0.0395 0.0264 10 -0.0129 -0.0108 -0.0007 0.0243 0.0162 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0560 eV 305.68 nm f=0.6856 =0.000 113 -> 114 0.69869 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.72372818 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 4.5025 eV 275.36 nm f=0.0448 =0.000 109 -> 114 0.35568 112 -> 114 0.14274 113 -> 115 0.52777 113 -> 116 -0.15731 113 -> 117 0.17972 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.5288 eV 273.77 nm f=0.0525 =0.000 112 -> 114 0.68648 113 -> 115 -0.12056 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7777 eV 259.51 nm f=0.0545 =0.000 109 -> 114 -0.40082 113 -> 115 0.41942 113 -> 116 0.13456 113 -> 117 -0.32803 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8850 eV 253.81 nm f=0.0319 =0.000 111 -> 114 0.69593 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0259 eV 246.69 nm f=0.0632 =0.000 106 -> 114 -0.11338 109 -> 114 0.10588 110 -> 114 0.29648 110 -> 118 0.16441 112 -> 115 -0.28014 112 -> 116 -0.28142 113 -> 116 0.40201 113 -> 117 0.13501 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0494 eV 245.54 nm f=0.0077 =0.000 106 -> 114 -0.18422 110 -> 114 0.57884 112 -> 116 0.16599 113 -> 116 -0.24628 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.1074 eV 242.75 nm f=0.0166 =0.000 110 -> 118 -0.14906 112 -> 115 0.39930 112 -> 116 0.26431 113 -> 116 0.46301 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1593 eV 240.31 nm f=0.0263 =0.000 103 -> 114 -0.10269 106 -> 114 0.52792 106 -> 115 0.11173 107 -> 114 -0.28112 109 -> 114 -0.11059 110 -> 114 0.22921 113 -> 117 0.13675 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2482 eV 236.24 nm f=0.0162 =0.000 108 -> 114 0.16745 109 -> 114 -0.16661 110 -> 118 -0.11925 111 -> 115 0.11749 112 -> 115 -0.35569 112 -> 116 0.36991 112 -> 117 0.11766 113 -> 117 0.25633 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90286 -24.70824 -24.70194 -19.13402 -14.41305 Alpha occ. eigenvalues -- -14.34997 -14.33854 -14.32795 -14.31904 -10.27593 Alpha occ. eigenvalues -- -10.27218 -10.27170 -10.26097 -10.24782 -10.23423 Alpha occ. eigenvalues -- -10.23143 -10.22966 -10.22871 -10.22818 -10.21992 Alpha occ. eigenvalues -- -10.21688 -10.21421 -10.21305 -10.20589 -10.20559 Alpha occ. eigenvalues -- -10.20116 -10.19971 -10.19846 -10.19712 -10.19599 Alpha occ. eigenvalues -- -10.17218 -7.98802 -5.95073 -5.94712 -5.94452 Alpha occ. eigenvalues -- -1.24325 -1.23703 -1.09252 -1.04817 -0.99112 Alpha occ. eigenvalues -- -0.93035 -0.91870 -0.89202 -0.89079 -0.85832 Alpha occ. eigenvalues -- -0.83571 -0.82068 -0.81180 -0.78916 -0.77688 Alpha occ. eigenvalues -- -0.77069 -0.75378 -0.74176 -0.68700 -0.67263 Alpha occ. eigenvalues -- -0.65635 -0.64732 -0.63979 -0.63943 -0.61978 Alpha occ. eigenvalues -- -0.60889 -0.60268 -0.57412 -0.57252 -0.55830 Alpha occ. eigenvalues -- -0.55193 -0.54886 -0.53402 -0.52896 -0.51012 Alpha occ. eigenvalues -- -0.50224 -0.49340 -0.49214 -0.48408 -0.48036 Alpha occ. eigenvalues -- -0.47442 -0.47100 -0.46206 -0.45546 -0.45448 Alpha occ. eigenvalues -- -0.44776 -0.44551 -0.44381 -0.43978 -0.43683 Alpha occ. eigenvalues -- -0.42953 -0.41881 -0.41578 -0.41460 -0.40267 Alpha occ. eigenvalues -- -0.39699 -0.39180 -0.38993 -0.38387 -0.38005 Alpha occ. eigenvalues -- -0.37526 -0.37330 -0.36659 -0.36508 -0.35463 Alpha occ. eigenvalues -- -0.35161 -0.34836 -0.31501 -0.31023 -0.30379 Alpha occ. eigenvalues -- -0.29974 -0.29919 -0.29719 -0.28345 -0.28031 Alpha occ. eigenvalues -- -0.27602 -0.26032 -0.24354 Alpha virt. eigenvalues -- -0.08119 -0.05154 -0.04203 -0.03310 -0.02388 Alpha virt. eigenvalues -- -0.01805 -0.01356 -0.00882 -0.00062 0.00392 Alpha virt. eigenvalues -- 0.00737 0.00785 0.00962 0.01129 0.01383 Alpha virt. eigenvalues -- 0.02071 0.02203 0.02320 0.02573 0.02738 Alpha virt. eigenvalues -- 0.03010 0.03432 0.03992 0.04216 0.04457 Alpha virt. eigenvalues -- 0.05037 0.05180 0.05318 0.05541 0.06018 Alpha virt. eigenvalues -- 0.06180 0.06340 0.06921 0.07142 0.07222 Alpha virt. eigenvalues -- 0.07648 0.07874 0.08132 0.08226 0.08767 Alpha virt. eigenvalues -- 0.09016 0.09116 0.09689 0.09823 0.09960 Alpha virt. eigenvalues -- 0.10240 0.10318 0.10518 0.10676 0.10893 Alpha virt. eigenvalues -- 0.11097 0.11420 0.11595 0.11768 0.11992 Alpha virt. eigenvalues -- 0.12088 0.12378 0.12469 0.12572 0.12771 Alpha virt. eigenvalues -- 0.12880 0.13076 0.13203 0.13275 0.13503 Alpha virt. eigenvalues -- 0.13804 0.13991 0.14187 0.14348 0.14703 Alpha virt. eigenvalues -- 0.14744 0.14952 0.15261 0.15425 0.15647 Alpha virt. eigenvalues -- 0.15810 0.15971 0.16088 0.16402 0.16623 Alpha virt. eigenvalues -- 0.16981 0.17117 0.17205 0.17491 0.17815 Alpha virt. eigenvalues -- 0.18033 0.18245 0.18388 0.18582 0.18748 Alpha virt. eigenvalues -- 0.18869 0.19239 0.19425 0.19490 0.19972 Alpha virt. eigenvalues -- 0.20263 0.20375 0.20457 0.20812 0.20839 Alpha virt. eigenvalues -- 0.21590 0.21693 0.21964 0.22177 0.22196 Alpha virt. eigenvalues -- 0.22714 0.22830 0.23016 0.23246 0.23395 Alpha virt. eigenvalues -- 0.23792 0.24100 0.24183 0.24375 0.24533 Alpha virt. eigenvalues -- 0.24569 0.24847 0.25107 0.25180 0.25745 Alpha virt. eigenvalues -- 0.25842 0.25878 0.25965 0.26321 0.26433 Alpha virt. eigenvalues -- 0.26690 0.26800 0.27102 0.27204 0.27293 Alpha virt. eigenvalues -- 0.27608 0.27726 0.27950 0.28342 0.28514 Alpha virt. eigenvalues -- 0.28737 0.29020 0.29163 0.29211 0.29691 Alpha virt. eigenvalues -- 0.29959 0.30183 0.30319 0.30741 0.30935 Alpha virt. eigenvalues -- 0.31027 0.31249 0.31382 0.31691 0.32164 Alpha virt. eigenvalues -- 0.32561 0.32773 0.32996 0.33129 0.33261 Alpha virt. eigenvalues -- 0.33511 0.33884 0.34185 0.34715 0.34804 Alpha virt. eigenvalues -- 0.35086 0.35247 0.35805 0.35958 0.36180 Alpha virt. eigenvalues -- 0.36842 0.37346 0.37547 0.37867 0.38117 Alpha virt. eigenvalues -- 0.38299 0.38627 0.39191 0.39300 0.39559 Alpha virt. eigenvalues -- 0.39810 0.40112 0.40404 0.40612 0.40970 Alpha virt. eigenvalues -- 0.41058 0.41180 0.41687 0.41905 0.42209 Alpha virt. eigenvalues -- 0.42982 0.43171 0.43423 0.43787 0.44025 Alpha virt. eigenvalues -- 0.44361 0.44449 0.44772 0.45444 0.45686 Alpha virt. eigenvalues -- 0.46105 0.46305 0.46545 0.46703 0.46901 Alpha virt. eigenvalues -- 0.47227 0.47608 0.48083 0.48209 0.48385 Alpha virt. eigenvalues -- 0.49095 0.49232 0.49393 0.50197 0.50466 Alpha virt. eigenvalues -- 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eigenvalues -- 0.75995 0.76135 0.76722 0.76993 0.77185 Alpha virt. eigenvalues -- 0.77399 0.77582 0.77909 0.78245 0.78544 Alpha virt. eigenvalues -- 0.79000 0.79323 0.79803 0.80272 0.80431 Alpha virt. eigenvalues -- 0.80501 0.81286 0.81599 0.81971 0.82219 Alpha virt. eigenvalues -- 0.82441 0.82572 0.82911 0.83097 0.83575 Alpha virt. eigenvalues -- 0.84195 0.84506 0.85087 0.85561 0.85929 Alpha virt. eigenvalues -- 0.86130 0.86371 0.86670 0.86940 0.87430 Alpha virt. eigenvalues -- 0.87625 0.87993 0.88091 0.88280 0.88614 Alpha virt. eigenvalues -- 0.88838 0.89255 0.89525 0.89865 0.90335 Alpha virt. eigenvalues -- 0.90494 0.91072 0.91437 0.91818 0.92151 Alpha virt. eigenvalues -- 0.92284 0.92735 0.92941 0.93452 0.93599 Alpha virt. eigenvalues -- 0.94324 0.94452 0.94744 0.95098 0.95536 Alpha virt. eigenvalues -- 0.95661 0.96011 0.96567 0.97165 0.97332 Alpha virt. eigenvalues -- 0.97853 0.98165 0.98387 0.99052 0.99314 Alpha virt. eigenvalues -- 0.99709 0.99936 0.99978 1.00871 1.01427 Alpha virt. eigenvalues -- 1.01622 1.01863 1.01977 1.02834 1.03133 Alpha virt. eigenvalues -- 1.03259 1.04110 1.04476 1.04723 1.05135 Alpha virt. eigenvalues -- 1.05796 1.06151 1.06615 1.07133 1.07568 Alpha virt. eigenvalues -- 1.08020 1.08536 1.09104 1.09495 1.09908 Alpha virt. eigenvalues -- 1.10506 1.10718 1.11035 1.11200 1.12021 Alpha virt. eigenvalues -- 1.12497 1.13398 1.14371 1.14412 1.15141 Alpha virt. eigenvalues -- 1.15591 1.16441 1.16619 1.17415 1.17479 Alpha virt. eigenvalues -- 1.18040 1.18235 1.19222 1.19439 1.19529 Alpha virt. eigenvalues -- 1.20603 1.20707 1.21622 1.22177 1.22210 Alpha virt. eigenvalues -- 1.22558 1.23435 1.23890 1.24515 1.25097 Alpha virt. eigenvalues -- 1.25632 1.26070 1.26309 1.26928 1.27548 Alpha virt. eigenvalues -- 1.28269 1.28996 1.29332 1.30133 1.30427 Alpha virt. eigenvalues -- 1.31041 1.31853 1.31992 1.32992 1.33326 Alpha virt. eigenvalues -- 1.33861 1.34424 1.34565 1.35504 1.36033 Alpha virt. eigenvalues -- 1.36720 1.37461 1.38063 1.38589 1.39075 Alpha virt. eigenvalues -- 1.39674 1.40509 1.40771 1.41277 1.41730 Alpha virt. eigenvalues -- 1.42041 1.42842 1.42924 1.43375 1.43895 Alpha virt. eigenvalues -- 1.44144 1.44664 1.45076 1.45366 1.46577 Alpha virt. eigenvalues -- 1.46968 1.47532 1.48303 1.48732 1.49638 Alpha virt. eigenvalues -- 1.49932 1.50562 1.50990 1.51454 1.52285 Alpha virt. eigenvalues -- 1.52545 1.52941 1.53789 1.55069 1.55412 Alpha virt. eigenvalues -- 1.56025 1.56354 1.56824 1.57905 1.58371 Alpha virt. eigenvalues -- 1.59619 1.59944 1.60467 1.61156 1.62452 Alpha virt. eigenvalues -- 1.63112 1.64191 1.66084 1.66468 1.66506 Alpha virt. eigenvalues -- 1.67359 1.67715 1.67841 1.69729 1.70393 Alpha virt. eigenvalues -- 1.70622 1.71881 1.71969 1.72959 1.73470 Alpha virt. eigenvalues -- 1.75123 1.75785 1.76795 1.77160 1.78438 Alpha virt. eigenvalues -- 1.79120 1.79502 1.80034 1.81133 1.81590 Alpha virt. eigenvalues -- 1.82809 1.83746 1.84533 1.84956 1.85966 Alpha virt. eigenvalues -- 1.86674 1.87338 1.87640 1.88354 1.89363 Alpha virt. eigenvalues -- 1.89727 1.90153 1.92150 1.93195 1.94470 Alpha virt. eigenvalues -- 1.95420 1.96405 1.96953 1.97854 1.98723 Alpha virt. eigenvalues -- 1.99135 2.00468 2.00891 2.01787 2.03135 Alpha virt. eigenvalues -- 2.03980 2.04328 2.04951 2.05317 2.06183 Alpha virt. eigenvalues -- 2.06834 2.07663 2.08354 2.09095 2.09987 Alpha virt. eigenvalues -- 2.10486 2.11551 2.13199 2.14703 2.15517 Alpha virt. eigenvalues -- 2.16080 2.17235 2.17444 2.18432 2.19224 Alpha virt. eigenvalues -- 2.20174 2.22701 2.23966 2.24941 2.25775 Alpha virt. eigenvalues -- 2.27098 2.28037 2.29152 2.29874 2.30293 Alpha virt. eigenvalues -- 2.31612 2.33230 2.34494 2.35687 2.35926 Alpha virt. eigenvalues -- 2.37138 2.38042 2.38970 2.40258 2.40592 Alpha virt. eigenvalues -- 2.42759 2.43406 2.45039 2.45543 2.45917 Alpha virt. eigenvalues -- 2.47356 2.48169 2.48575 2.49808 2.51784 Alpha virt. eigenvalues -- 2.52147 2.53009 2.53221 2.54235 2.55169 Alpha virt. eigenvalues -- 2.56588 2.57670 2.59459 2.60088 2.61276 Alpha virt. eigenvalues -- 2.62176 2.63946 2.64939 2.65654 2.66331 Alpha virt. eigenvalues -- 2.67571 2.70407 2.71476 2.72983 2.75528 Alpha virt. eigenvalues -- 2.75765 2.76836 2.79116 2.80408 2.81826 Alpha virt. eigenvalues -- 2.83060 2.83513 2.86198 2.87066 2.87405 Alpha virt. eigenvalues -- 2.87546 2.88271 2.88997 2.89549 2.90315 Alpha virt. eigenvalues -- 2.91428 2.92032 2.92725 2.94289 2.94468 Alpha virt. eigenvalues -- 2.94737 2.95023 2.95378 2.96659 2.97026 Alpha virt. eigenvalues -- 2.99518 3.00057 3.01788 3.02374 3.02671 Alpha virt. eigenvalues -- 3.05854 3.06455 3.07592 3.08541 3.09902 Alpha virt. eigenvalues -- 3.10007 3.10782 3.12530 3.12738 3.13601 Alpha virt. eigenvalues -- 3.13748 3.14766 3.15273 3.16863 3.17056 Alpha virt. eigenvalues -- 3.17246 3.18225 3.20150 3.21266 3.22694 Alpha virt. eigenvalues -- 3.23338 3.24259 3.25918 3.26197 3.26980 Alpha virt. eigenvalues -- 3.27777 3.28754 3.29173 3.30077 3.30509 Alpha virt. eigenvalues -- 3.31464 3.31846 3.32660 3.33691 3.34275 Alpha virt. eigenvalues -- 3.34951 3.35146 3.35943 3.36884 3.38235 Alpha virt. eigenvalues -- 3.38858 3.38876 3.39641 3.40178 3.40926 Alpha virt. eigenvalues -- 3.41467 3.41662 3.42307 3.42838 3.43704 Alpha virt. eigenvalues -- 3.44119 3.44433 3.45207 3.46100 3.46471 Alpha virt. eigenvalues -- 3.47046 3.47177 3.47788 3.48248 3.49001 Alpha virt. eigenvalues -- 3.49353 3.50770 3.51383 3.51705 3.52511 Alpha virt. eigenvalues -- 3.53059 3.53691 3.55153 3.55438 3.55966 Alpha virt. eigenvalues -- 3.57030 3.57450 3.57909 3.58307 3.58669 Alpha virt. eigenvalues -- 3.59714 3.59799 3.60415 3.60679 3.60951 Alpha virt. eigenvalues -- 3.62218 3.62857 3.63441 3.63759 3.64399 Alpha virt. eigenvalues -- 3.64768 3.65022 3.65389 3.66739 3.66909 Alpha virt. eigenvalues -- 3.67566 3.68051 3.68415 3.69049 3.69734 Alpha virt. eigenvalues -- 3.70664 3.70954 3.71008 3.71629 3.73238 Alpha virt. eigenvalues -- 3.73455 3.74700 3.75514 3.76058 3.76667 Alpha virt. eigenvalues -- 3.76978 3.77753 3.78405 3.79210 3.80052 Alpha virt. eigenvalues -- 3.80639 3.81688 3.82822 3.83004 3.84094 Alpha virt. eigenvalues -- 3.84674 3.85907 3.86760 3.86960 3.87713 Alpha virt. eigenvalues -- 3.88352 3.88731 3.90675 3.91103 3.91927 Alpha virt. eigenvalues -- 3.92201 3.93638 3.96153 3.96418 3.97141 Alpha virt. eigenvalues -- 3.99281 4.00504 4.00726 4.01575 4.03245 Alpha virt. eigenvalues -- 4.04190 4.04836 4.06552 4.06584 4.06790 Alpha virt. eigenvalues -- 4.07344 4.07517 4.08519 4.09719 4.10752 Alpha virt. eigenvalues -- 4.11591 4.13124 4.15077 4.15632 4.16064 Alpha virt. eigenvalues -- 4.18420 4.19209 4.19888 4.20906 4.22595 Alpha virt. eigenvalues -- 4.24363 4.24790 4.28530 4.31320 4.31706 Alpha virt. eigenvalues -- 4.35363 4.38495 4.39708 4.43119 4.48938 Alpha virt. eigenvalues -- 4.49833 4.51215 4.54031 4.56371 4.58109 Alpha virt. eigenvalues -- 4.62728 4.67513 4.68367 4.73240 4.79326 Alpha virt. eigenvalues -- 4.80663 4.80881 4.81268 4.83502 4.86342 Alpha virt. eigenvalues -- 4.88232 4.94905 4.97783 5.00538 5.02556 Alpha virt. eigenvalues -- 5.04277 5.04691 5.07397 5.09499 5.10369 Alpha virt. eigenvalues -- 5.11304 5.11411 5.14352 5.16584 5.18376 Alpha virt. eigenvalues -- 5.20169 5.21749 5.25225 5.27717 5.28465 Alpha virt. eigenvalues -- 5.30777 5.33958 5.36116 5.39985 5.45699 Alpha virt. eigenvalues -- 5.52024 5.52390 5.58392 5.62551 5.66888 Alpha virt. eigenvalues -- 5.75744 5.78081 5.93661 5.94941 6.35861 Alpha virt. eigenvalues -- 6.43665 6.50438 6.61951 6.75094 6.82735 Alpha virt. eigenvalues -- 6.98954 7.10721 7.15584 7.27799 7.51465 Alpha virt. eigenvalues -- 8.15878 8.25768 8.26569 8.27153 8.28999 Alpha virt. eigenvalues -- 8.30252 8.34805 8.35457 8.35721 8.37404 Alpha virt. eigenvalues -- 8.40041 8.41138 8.42209 8.42648 8.43600 Alpha virt. eigenvalues -- 8.46592 8.48969 8.49117 8.49985 8.51463 Alpha virt. eigenvalues -- 8.52060 8.52742 8.52902 8.54635 8.55471 Alpha virt. eigenvalues -- 8.56453 8.57551 8.58132 8.59463 8.61721 Alpha virt. eigenvalues -- 8.65949 8.66546 8.67377 8.69248 8.69885 Alpha virt. eigenvalues -- 8.70748 8.71020 8.73390 8.75799 8.76253 Alpha virt. eigenvalues -- 8.76690 8.78120 8.78754 8.80246 8.83422 Alpha virt. eigenvalues -- 8.84450 8.85534 8.87556 8.89721 8.90482 Alpha virt. eigenvalues -- 8.94090 8.97550 9.07468 9.14385 9.18189 Alpha virt. eigenvalues -- 9.20660 9.24495 9.27498 9.49593 9.57471 Alpha virt. eigenvalues -- 9.75145 9.79785 17.34893 17.74562 17.85601 Alpha virt. eigenvalues -- 23.71314 23.72206 23.86849 23.90046 23.97907 Alpha virt. eigenvalues -- 24.00635 24.02345 24.02554 24.03553 24.05735 Alpha virt. eigenvalues -- 24.06884 24.07418 24.09102 24.10327 24.14041 Alpha virt. eigenvalues -- 24.17161 24.17536 24.19877 24.20244 24.24707 Alpha virt. eigenvalues -- 24.26120 24.28512 35.60769 35.61621 35.72569 Alpha virt. eigenvalues -- 35.75682 35.88316 50.17186 66.86487 66.90603 Alpha virt. eigenvalues -- 189.38103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.461291 -0.006495 0.000004 0.016956 -0.013021 -0.005649 2 F -0.006495 9.271176 0.000169 -0.003370 0.000056 -0.001917 3 F 0.000004 0.000169 9.356046 0.002698 0.000603 0.000090 4 O 0.016956 -0.003370 0.002698 8.394610 0.035069 -0.010813 5 N -0.013021 0.000056 0.000603 0.035069 6.725489 -0.229774 6 N -0.005649 -0.001917 0.000090 -0.010813 -0.229774 7.451534 7 N 0.000254 0.000020 0.000701 -0.004723 0.029264 -0.028440 8 N -0.150366 -0.000025 -0.000023 0.022593 -0.011658 0.005229 9 N 0.000046 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.004143 -0.002164 0.000813 0.014518 -0.009547 0.271132 11 C -0.006969 -0.010331 -0.009376 -0.023475 0.371308 -0.141716 12 C 0.193539 -0.069850 -0.000206 -0.129048 -0.500308 0.014148 13 C 0.063570 -0.160648 -0.031128 0.244796 -0.050634 -0.049724 14 C 0.205671 -0.019139 0.002044 -0.084301 0.007154 -0.027667 15 C -0.049603 -0.029425 -0.003704 0.102120 -0.004084 -0.003012 16 C -1.364011 0.033877 0.000049 0.000253 0.020802 0.003638 17 C -2.769565 -0.001270 -0.000003 -0.042456 -0.001635 0.020353 18 C 2.374945 0.004060 0.000007 -0.031433 0.002962 -0.018498 19 C -0.014638 -0.000000 -0.000000 -0.000072 -0.000142 0.000215 20 C 0.283011 -0.000068 -0.000002 0.013002 -0.000098 0.000093 21 C -0.230822 -0.000012 -0.000000 0.001198 -0.000986 0.002292 22 C -0.012513 -0.000001 -0.000000 0.002800 -0.000258 0.000196 23 C -0.036912 -0.000001 0.000000 0.001242 -0.000631 0.000804 24 C -0.050461 -0.000003 0.000002 -0.006210 0.001025 -0.000370 25 C 0.278502 0.000039 -0.000003 0.013699 0.001392 -0.006063 26 C -0.028437 -0.015859 -0.067892 -0.039605 0.057891 0.067919 27 C 0.036608 0.034256 -0.030326 -0.055589 0.157539 0.032362 28 C 0.017914 0.005626 0.282884 0.064486 0.030961 -0.008318 29 C -0.005205 0.081587 -0.179438 0.030105 0.032258 0.010070 30 C -0.024374 0.043434 0.027251 -0.013017 0.035108 -0.009030 31 C -0.091055 0.173612 0.023791 -0.041548 0.098405 -0.000538 32 H 0.000317 -0.000063 -0.000016 0.001077 0.009803 -0.025634 33 H -0.000318 0.003544 -0.000932 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0.000046 0.004143 -0.006969 0.193539 2 F 0.000020 -0.000025 0.000000 -0.002164 -0.010331 -0.069850 3 F 0.000701 -0.000023 0.000000 0.000813 -0.009376 -0.000206 4 O -0.004723 0.022593 -0.000000 0.014518 -0.023475 -0.129048 5 N 0.029264 -0.011658 0.000000 -0.009547 0.371308 -0.500308 6 N -0.028440 0.005229 -0.000000 0.271132 -0.141716 0.014148 7 N 7.016161 -0.000281 0.000000 0.284492 0.118176 0.073917 8 N -0.000281 7.088753 0.000014 0.001340 0.001399 0.155304 9 N 0.000000 0.000014 6.977676 0.000000 -0.000000 -0.000002 10 C 0.284492 0.001340 0.000000 4.959210 -0.184283 -0.068266 11 C 0.118176 0.001399 -0.000000 -0.184283 5.944927 -0.937164 12 C 0.073917 0.155304 -0.000002 -0.068266 -0.937164 11.488962 13 C 0.004778 -0.014525 -0.000004 0.000652 0.166506 -1.486961 14 C 0.009802 -0.280069 0.000017 -0.018969 -0.055342 0.567794 15 C 0.001165 0.071879 0.000000 0.002830 -0.023959 -0.085276 16 C 0.003539 0.488053 -0.000121 -0.010826 0.012748 -0.042617 17 C -0.000602 0.058208 -0.000012 -0.003057 0.007011 -0.096263 18 C 0.000685 -0.204140 -0.003038 0.002326 -0.014223 -0.103844 19 C -0.000002 0.000333 -0.137409 -0.000097 0.000053 0.000707 20 C 0.000073 -0.198548 0.022733 -0.000772 -0.000372 0.010133 21 C -0.000047 -0.074959 0.001058 -0.000467 0.000205 -0.011990 22 C -0.000002 -0.023075 -0.042133 -0.000039 0.000052 0.002134 23 C -0.000005 0.018494 0.508263 -0.000135 0.000111 0.003114 24 C -0.000039 0.057154 -0.023112 -0.000374 0.001174 -0.002476 25 C 0.000009 0.130681 0.003953 0.001708 0.000085 0.024508 26 C -0.017524 0.034496 -0.000002 0.038540 0.179937 -1.294087 27 C -0.014460 -0.015664 0.000000 0.024136 0.027952 -1.066869 28 C 0.018021 -0.002222 0.000000 0.015254 -0.119164 0.239446 29 C -0.007858 0.000709 -0.000000 0.001507 0.060001 -0.245676 30 C 0.000442 -0.003838 0.000000 -0.004591 -0.003168 -0.388630 31 C -0.007534 0.002209 -0.000000 -0.006076 0.018391 -0.697204 32 H -0.019576 0.000127 0.000000 0.406855 -0.024483 0.037194 33 H -0.000317 -0.000229 -0.000000 -0.017404 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0.005894 2 F -0.023324 -0.000103 -0.001946 -0.001359 0.001007 0.003008 3 F -0.001631 -0.000117 0.000049 0.000750 -0.000199 -0.001169 4 O 0.000149 -0.000049 0.002210 -0.012582 0.001448 0.002361 5 N -0.001628 0.023281 -0.079918 -0.001453 -0.000123 0.000540 6 N 0.000224 -0.021369 0.039968 0.000996 0.000415 -0.001741 7 N 0.000123 -0.004143 0.003367 -0.000073 0.000045 0.000213 8 N -0.000078 0.012909 -0.034368 -0.008637 0.010551 0.004366 9 N -0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C -0.000152 0.004612 -0.026746 -0.001194 0.000336 0.000646 11 C 0.000773 0.040037 0.019190 0.003761 -0.000670 -0.006963 12 C 0.006115 0.400327 0.233703 -0.008089 -0.023847 0.018100 13 C 0.012088 -0.111254 -0.056042 -0.011742 -0.011065 -0.000409 14 C -0.001736 0.021507 0.069826 0.030462 -0.080129 -0.108171 15 C 0.003863 0.008211 -0.076740 0.301340 0.509347 0.483787 16 C -0.002598 -0.014982 0.194123 0.034776 0.009125 -0.063178 17 C -0.000028 -0.009033 0.050144 -0.003050 0.012691 -0.012002 18 C -0.000506 0.002452 -0.084706 -0.016784 -0.039205 0.004640 19 C 0.000000 0.000038 0.001547 0.000147 -0.000031 -0.000018 20 C -0.000012 -0.000567 0.001059 -0.001616 -0.002978 0.001916 21 C -0.000011 -0.001075 0.001544 0.002442 -0.002115 -0.000037 22 C -0.000000 -0.000168 -0.001543 0.000518 -0.000214 0.000079 23 C 0.000001 -0.000071 0.004821 0.001249 -0.000358 -0.000160 24 C 0.000006 0.000300 0.007179 0.000635 0.001408 -0.001295 25 C 0.000024 0.000078 -0.003032 0.006014 0.001393 -0.001316 26 C -0.007403 0.026545 -0.071133 0.029366 0.015224 0.007331 27 C 0.005630 -0.014848 0.016786 0.012309 -0.006032 0.021867 28 C -0.013588 -0.004444 0.002828 -0.006338 -0.008258 -0.001017 29 C -0.103832 0.007375 -0.001233 -0.002142 0.002845 0.006278 30 C 0.397458 0.020825 -0.001725 0.002037 0.003351 0.011146 31 C -0.001592 0.018077 -0.018216 -0.004319 0.013855 0.039450 32 H -0.000034 0.001646 -0.004533 -0.000111 0.000021 0.000019 33 H -0.000505 -0.021759 0.017889 0.000165 -0.000275 -0.000449 34 H 0.000180 -0.010129 0.026981 0.010549 -0.001036 -0.004684 35 H -0.005756 -0.033244 0.019531 0.006629 -0.036751 -0.016460 36 H -0.000003 -0.000953 -0.001336 -0.000750 0.001094 -0.000438 37 H -0.000000 0.000213 0.000762 0.000405 -0.000335 0.000020 38 H 0.000000 -0.000008 -0.000165 -0.000040 0.000032 -0.000000 39 H -0.000000 -0.000008 -0.000016 0.000212 -0.000033 -0.000016 40 H -0.000001 0.001104 -0.004555 -0.006509 0.001766 0.000965 41 H 0.001621 0.001445 -0.005635 -0.001762 0.000088 -0.000301 42 H 0.004259 0.000011 -0.000263 -0.000193 0.000106 -0.000551 43 H 0.661394 -0.002404 0.000711 0.000301 0.000200 -0.001672 44 H -0.002404 0.732468 -0.106031 -0.003484 0.001848 0.003491 45 H 0.000711 -0.106031 0.806931 0.009900 -0.005865 -0.006045 46 H 0.000301 -0.003484 0.009900 0.654452 -0.022774 -0.035162 47 H 0.000200 0.001848 -0.005865 -0.022774 0.608512 -0.003813 48 H -0.001672 0.003491 -0.006045 -0.035162 -0.003813 0.618681 Mulliken charges: 1 1 S -0.681497 2 F -0.321244 3 F -0.337950 4 O -0.550403 5 N 0.358325 6 N -0.389885 7 N -0.460285 8 N -0.173459 9 N -0.305909 10 C 0.323881 11 C 0.260013 12 C -0.389763 13 C 0.040337 14 C -0.032457 15 C -0.338433 16 C 1.061804 17 C 0.691046 18 C -0.230552 19 C -0.673153 20 C 0.693193 21 C -0.130566 22 C -0.302139 23 C 0.910460 24 C -0.447830 25 C -0.034360 26 C 0.429096 27 C -0.235363 28 C -0.034945 29 C 0.106323 30 C -0.264512 31 C 0.194773 32 H 0.018384 33 H 0.044471 34 H 0.509512 35 H 0.072495 36 H 0.028419 37 H 0.014797 38 H 0.066886 39 H 0.077197 40 H -0.026919 41 H 0.030450 42 H 0.069407 43 H 0.072463 44 H 0.027754 45 H 0.133496 46 H 0.052154 47 H 0.042216 48 H 0.032271 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.681497 2 F -0.321244 3 F -0.337950 4 O -0.040890 5 N 0.358325 6 N -0.389885 7 N -0.460285 8 N -0.173459 9 N -0.305909 10 C 0.342264 11 C 0.304484 12 C -0.228512 13 C 0.040337 14 C 0.040038 15 C -0.211792 16 C 1.061804 17 C 0.719465 18 C -0.230552 19 C -0.673153 20 C 0.693193 21 C -0.115769 22 C -0.235252 23 C 0.910460 24 C -0.370632 25 C -0.061280 26 C 0.429096 27 C -0.204913 28 C -0.034945 29 C 0.175730 30 C -0.192049 31 C 0.194773 Electronic spatial extent (au): = 100279.6475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3698 Y= 1.0169 Z= -3.1830 Tot= 12.8132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.1553 YY= -198.9860 ZZ= -238.9158 XY= -99.4075 XZ= -91.9903 YZ= -1.8428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5304 YY= 15.6997 ZZ= -24.2301 XY= -99.4075 XZ= -91.9903 YZ= -1.8428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.1590 YYY= -5252.5756 ZZZ= -4015.4705 XYY= -1028.1657 XXY= -1710.8942 XXZ= -1236.9370 XZZ= -1029.8561 YZZ= -1537.3694 YYZ= -1184.6775 XYZ= -558.2676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4154.9720 YYYY= -97266.1468 ZZZZ= -60778.2868 XXXY= -2264.4086 XXXZ= -2883.1720 YYYX= -12046.1051 YYYZ= 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YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 1 days 5 hours 7 minutes 24.9 seconds. Elapsed time: 0 days 7 hours 17 minutes 29.1 seconds. File lengths (MBytes): RWF= 5039 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 8 17:24:35 2024.