Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_opt_dmso_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-7869.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 7871. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Feb-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=dms o) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=21,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=21/2; 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_dmso_UV ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97696 7.98277 6.71016 F -1.98958 10.82478 2.7854 F 2.38887 9.33557 -0.08301 O 1.10476 8.42699 4.4713 N 1.12074 11.24808 5.0749 N 2.16631 10.97398 5.90339 N 2.65937 12.73376 4.55638 N -0.49057 7.36951 6.50559 N 3.75665 4.16082 12.00741 C 3.05674 11.88984 5.55111 C 1.43753 12.29647 4.28438 C -0.0949 10.4499 5.11004 C -0.04147 9.19982 4.17358 C -1.34639 8.33997 4.38091 C -1.37199 7.10731 3.4531 C -1.47123 7.89089 5.81813 C -2.19023 7.27135 8.07251 C -0.87023 7.01737 7.79167 C 2.97353 4.64615 11.2955 C 0.11774 6.41425 8.70374 C -0.12832 6.32049 10.08576 C 0.80071 5.74004 10.9377 C 2.01016 5.24276 10.4202 C 2.2711 5.33685 9.0426 C 1.33229 5.91672 8.1991 C 0.08107 9.64647 2.71333 C 1.19455 9.28177 1.94782 C 1.29903 9.70506 0.62894 C 0.33131 10.48981 0.01554 C -0.78409 10.86123 0.76555 C -0.88596 10.43802 2.08361 H 4.02288 11.95526 6.03297 H 0.75908 12.704 3.54876 H 0.92797 7.98205 5.32479 H -2.20434 8.97389 4.14544 H -2.74078 7.06723 8.9787 H -1.04612 6.71776 10.50494 H 0.60048 5.67616 12.00139 H 3.20278 4.95377 8.64116 H 1.5323 5.98071 7.13635 H 1.971 8.66971 2.38665 H 0.4487 10.7995 -1.01638 H -1.57308 11.47227 0.34232 H -0.93522 11.08992 4.83964 H -0.22263 10.12629 6.14315 H -0.4932 6.48226 3.62612 H -2.26754 6.51022 3.64309 H -1.38218 7.41321 2.40455 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976956 7.982765 6.710164 2 9 0 -1.989583 10.824778 2.785399 3 9 0 2.388870 9.335573 -0.083010 4 8 0 1.104762 8.426985 4.471301 5 7 0 1.120743 11.248077 5.074896 6 7 0 2.166315 10.973977 5.903391 7 7 0 2.659369 12.733763 4.556375 8 7 0 -0.490573 7.369514 6.505588 9 7 0 3.756650 4.160817 12.007411 10 6 0 3.056736 11.889842 5.551107 11 6 0 1.437526 12.296472 4.284379 12 6 0 -0.094899 10.449897 5.110041 13 6 0 -0.041469 9.199824 4.173577 14 6 0 -1.346385 8.339973 4.380905 15 6 0 -1.371989 7.107309 3.453101 16 6 0 -1.471227 7.890893 5.818134 17 6 0 -2.190230 7.271355 8.072506 18 6 0 -0.870230 7.017371 7.791665 19 6 0 2.973525 4.646152 11.295504 20 6 0 0.117738 6.414246 8.703736 21 6 0 -0.128317 6.320488 10.085758 22 6 0 0.800709 5.740038 10.937697 23 6 0 2.010164 5.242758 10.420204 24 6 0 2.271095 5.336849 9.042604 25 6 0 1.332294 5.916723 8.199102 26 6 0 0.081073 9.646474 2.713327 27 6 0 1.194545 9.281766 1.947822 28 6 0 1.299027 9.705057 0.628938 29 6 0 0.331310 10.489810 0.015537 30 6 0 -0.784092 10.861229 0.765552 31 6 0 -0.885962 10.438025 2.083606 32 1 0 4.022876 11.955261 6.032973 33 1 0 0.759078 12.704004 3.548764 34 1 0 0.927971 7.982052 5.324785 35 1 0 -2.204338 8.973893 4.145443 36 1 0 -2.740781 7.067233 8.978702 37 1 0 -1.046123 6.717765 10.504936 38 1 0 0.600480 5.676163 12.001393 39 1 0 3.202779 4.953769 8.641159 40 1 0 1.532303 5.980706 7.136349 41 1 0 1.971001 8.669705 2.386645 42 1 0 0.448698 10.799499 -1.016377 43 1 0 -1.573084 11.472270 0.342316 44 1 0 -0.935220 11.089920 4.839641 45 1 0 -0.222627 10.126286 6.143150 46 1 0 -0.493197 6.482257 3.626119 47 1 0 -2.267541 6.510218 3.643089 48 1 0 -1.382182 7.413206 2.404551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945273 0.000000 3 F 8.761814 5.442091 0.000000 4 O 4.676565 4.262235 4.818321 0.000000 5 N 5.488852 3.885242 5.645335 2.884986 0.000000 6 N 6.004288 5.197655 6.210547 3.108849 1.361894 7 N 7.679775 5.328540 5.757148 4.579561 2.200795 8 N 2.569052 5.293929 7.454274 2.793146 4.436944 9 N 9.381341 12.746493 13.222224 9.056801 10.258510 10 C 7.281078 5.852251 6.222026 4.119170 2.094447 11 C 6.631753 4.019689 5.361536 3.888265 1.350704 12 C 4.117449 3.022304 5.863327 2.437078 1.454686 13 C 4.066029 2.891827 4.903418 1.414131 2.521597 14 C 2.865625 3.022184 5.905073 2.454356 3.876263 15 C 3.735077 3.827117 5.622571 2.985393 5.098028 16 C 1.752535 4.251336 7.197982 2.955854 4.305972 17 C 1.726562 6.373427 9.578183 5.016087 5.980178 18 C 2.557328 6.388427 8.832118 4.112472 5.407743 19 C 8.219888 11.628833 12.320839 8.022264 9.258195 20 C 4.001464 7.675956 9.534102 4.789451 6.127024 21 C 4.719380 8.777709 10.900955 6.122086 7.137928 22 C 6.096935 10.005012 11.700688 7.009023 8.050674 23 C 6.792893 10.268747 11.278832 6.807973 8.088711 24 C 6.323226 9.350046 9.963960 5.639688 7.211701 25 C 5.005507 8.026958 9.022099 4.499965 6.182940 26 C 5.300394 2.383529 3.638968 2.371827 3.036948 27 C 6.462873 3.636082 2.356605 2.665832 3.694647 28 C 7.630965 4.088894 1.353198 4.054005 4.709484 29 C 7.877051 3.629171 2.361256 4.970645 5.176416 30 C 6.959355 2.352513 3.621515 4.819325 4.727419 31 C 5.639645 1.363844 4.078498 3.702479 3.692000 32 H 8.076940 6.926355 6.851130 4.837659 3.136941 33 H 6.800184 3.416044 5.214627 4.389016 2.140001 34 H 4.143396 4.800176 5.762854 0.978599 3.281238 35 H 2.856058 2.306863 6.253654 3.369783 4.134242 36 H 2.457690 7.282887 10.657078 6.078963 6.901487 37 H 4.441693 8.794824 11.434889 6.629667 7.396240 38 H 6.790844 10.869738 12.752349 8.032659 8.904676 39 H 7.147915 9.783624 9.796621 5.818300 7.528042 40 H 4.952100 7.402667 8.006746 3.642740 5.671346 41 H 6.606586 4.526541 2.591754 2.270479 3.820685 42 H 8.908902 4.516564 2.603559 6.014470 6.144630 43 H 7.395741 2.561517 4.521444 5.787326 5.450163 44 H 4.161965 2.324197 6.193529 3.374674 2.075414 45 H 3.535890 3.858046 6.797809 2.728491 2.050421 46 H 4.234609 4.669419 5.495940 2.655141 5.236105 47 H 3.475430 4.407757 6.599137 3.966404 5.998154 48 H 4.626662 3.486087 4.909612 3.388819 5.301095 6 7 8 9 10 6 N 0.000000 7 N 2.270331 0.000000 8 N 4.518169 6.518952 0.000000 9 N 9.284793 11.411282 7.655370 0.000000 10 C 1.325052 1.363670 5.824758 10.095126 0.000000 11 C 2.213894 1.325936 5.738140 11.454800 2.095660 12 C 2.452989 3.620578 3.404830 10.097558 3.492962 13 C 3.318763 4.464279 2.998334 10.059138 4.328124 14 C 4.647042 5.948298 2.487666 10.083150 5.775675 15 C 5.785727 7.008997 3.187997 10.400047 6.847471 16 C 4.769108 6.489010 1.306182 8.919154 6.046929 17 C 6.115060 8.106768 2.313807 7.779737 7.430917 18 C 5.333002 7.456696 1.386412 6.880438 6.646964 19 C 8.352715 10.532047 6.508454 1.164322 9.245327 20 C 5.729725 7.974759 2.472738 5.406837 6.968424 21 C 6.664270 8.914896 3.748240 4.842509 7.856547 22 C 7.389400 9.648216 4.895528 3.517928 8.480867 23 C 7.298826 9.535256 5.108913 2.596158 8.305850 24 C 6.453127 8.659754 4.265558 3.518523 7.466559 25 C 5.616200 7.842361 2.881221 4.843958 6.757494 26 C 4.035716 4.424454 4.460109 11.400978 4.684044 27 C 4.410719 4.567991 5.222027 11.575139 4.822186 28 C 5.493833 5.142796 6.572096 12.893725 5.664854 29 C 6.186153 5.574441 7.247931 13.985498 6.326972 30 C 5.925791 5.452903 6.725046 13.852554 6.221860 31 C 4.918780 4.894320 5.396853 12.626919 5.447587 32 H 2.103932 2.155356 6.451640 9.824365 1.081620 33 H 3.243082 2.151109 6.225851 12.390327 3.154595 34 H 3.289361 5.115364 1.944676 8.201265 4.455747 35 H 5.117941 6.161261 3.328860 10.977687 6.177180 36 H 6.985684 8.990448 3.357246 7.735434 8.283548 37 H 7.043388 9.236248 4.090012 5.644647 8.253742 38 H 8.228262 10.463127 5.853350 3.501103 9.287044 39 H 6.694217 8.803923 4.902789 3.502456 7.594660 40 H 5.182173 7.316442 2.533510 5.655702 6.305139 41 H 4.208957 4.658127 4.971472 10.773939 4.643482 42 H 7.131889 6.299524 8.320276 14.987785 7.150004 43 H 6.719893 6.104369 7.482671 14.762718 6.981483 44 H 3.280934 3.962768 4.100550 11.018305 4.133010 45 H 2.546195 4.197939 2.793376 9.263424 3.770261 46 H 5.695131 7.062958 3.013067 9.679687 6.749043 47 H 6.685296 7.990059 3.477054 10.572249 7.805691 48 H 6.124770 7.019459 4.197068 11.366642 7.045926 11 12 13 14 15 11 C 0.000000 12 C 2.537693 0.000000 13 C 3.433501 1.562851 0.000000 14 C 4.838736 2.559226 1.576431 0.000000 15 C 5.959179 3.943261 2.582245 1.543028 0.000000 16 C 5.497488 2.990682 2.542061 1.510922 2.493438 17 C 7.263768 4.823872 4.851578 3.934709 4.694181 18 C 6.745050 4.424306 4.305869 3.689076 4.368408 19 C 10.490117 9.019902 8.974852 8.950844 9.297530 20 C 7.474834 5.407988 5.320445 4.953680 5.501708 21 C 8.474683 6.466134 6.576625 6.173116 6.793964 22 C 9.362639 7.546288 7.644129 7.373005 7.912599 23 C 9.366490 7.729387 7.673846 7.571809 7.965930 24 C 8.471829 6.870680 6.631587 6.620903 6.902835 25 C 7.485808 5.668231 5.373158 5.256053 5.590632 26 C 3.366104 2.533909 1.531941 2.554486 3.017617 27 C 3.821909 3.609269 2.547240 3.641867 3.685271 28 C 4.482952 4.751642 3.823173 4.789459 4.675309 29 C 4.765580 5.112457 4.369476 5.147125 5.114625 30 C 4.402006 4.418005 3.863469 4.443386 4.654080 31 C 3.700787 3.128135 2.571826 3.145059 3.633925 32 H 3.139752 4.480401 5.250589 6.680464 7.698243 33 H 1.080511 2.871909 3.648362 4.916320 5.989457 34 H 4.467249 2.680044 1.935991 2.488315 3.091633 35 H 4.931735 2.749322 2.174819 1.092419 2.157841 36 H 8.175565 5.780108 5.909607 4.970306 5.692755 37 H 8.716984 6.628614 6.874304 6.342355 7.070100 38 H 10.202031 8.412064 8.608309 8.304096 8.888876 39 H 8.718540 7.317848 6.965157 7.093027 7.244459 40 H 6.930485 5.169853 4.649462 4.630924 4.823947 41 H 4.127884 3.854077 2.743025 3.884694 3.841093 42 H 5.596135 6.160415 5.452967 6.196954 6.076463 43 H 5.028215 5.095241 4.710458 5.115944 5.363796 44 H 2.719192 1.090360 2.194287 2.818103 4.239629 45 H 3.304670 1.090116 2.184117 2.749410 4.203762 46 H 6.161663 4.254742 2.808725 2.179160 1.092200 47 H 6.900689 4.732166 3.531401 2.177362 1.092990 48 H 5.943971 4.265943 2.849380 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446014 0.000000 18 C 2.240326 1.373237 0.000000 19 C 7.764390 6.629010 5.716119 0.000000 20 C 3.609985 2.541614 1.473674 4.242515 0.000000 21 C 4.741539 3.034603 2.509770 3.726702 1.406883 22 C 5.999816 4.415877 3.784327 2.458809 2.431376 23 C 6.349154 5.222088 4.284290 1.431836 2.810680 24 C 5.561054 4.958510 3.775834 2.458867 2.431576 25 C 4.174456 3.776140 2.495705 3.727693 1.406176 26 C 3.889926 6.286558 5.797127 10.345205 6.806882 27 C 4.901039 7.280811 6.598582 10.584557 7.417854 28 C 6.155750 8.573478 7.951980 11.923594 8.799275 29 C 6.608604 9.035008 8.600564 12.975642 9.598991 30 C 5.901155 8.261719 8.009303 12.791667 9.143507 31 C 4.558192 6.898974 6.654552 11.545583 7.811807 32 H 6.837427 8.043715 7.170651 9.067439 7.286009 33 H 5.769778 7.660048 7.279742 11.394943 8.157580 34 H 2.451092 4.216425 3.201505 7.138768 3.812060 35 H 2.123261 4.280264 4.347730 9.831733 5.720303 36 H 3.504194 1.079798 2.215966 6.624387 2.945018 37 H 4.850057 2.744478 2.735423 4.590659 2.165876 38 H 6.886922 5.076303 4.656569 2.681519 3.413554 39 H 6.200202 5.897382 4.644297 2.681927 3.413852 40 H 3.795747 4.049619 2.697458 4.599644 2.155378 41 H 4.922459 7.183331 6.325903 9.826586 6.958974 42 H 7.671808 10.100472 9.676036 13.993600 10.668673 43 H 6.543792 8.819546 8.708210 13.683562 9.917451 44 H 3.387997 5.158285 5.030340 9.923638 6.156450 45 H 2.581011 3.967935 3.578036 8.172760 4.522354 46 H 2.783115 4.824205 4.216666 8.614459 5.114691 47 H 2.696516 4.495002 4.406854 9.460601 5.595437 48 H 3.447994 5.727022 5.425843 10.279972 6.551901 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417945 1.406367 0.000000 24 C 2.795155 2.432278 1.405247 0.000000 25 C 2.419893 2.795300 2.418063 1.388919 0.000000 26 C 8.090659 9.133366 9.083505 7.964221 6.750580 27 C 8.760430 9.670408 9.421257 8.188850 7.100774 28 C 10.145150 11.056229 10.783632 9.529739 8.465221 29 C 10.908889 11.919490 11.773156 10.573727 9.427928 30 C 10.388196 11.498292 11.514660 10.409733 9.175233 31 C 9.031200 10.164195 10.240958 9.187854 7.922255 32 H 8.087530 8.547963 8.267799 7.478636 6.956672 33 H 9.179817 10.153565 10.220181 9.313616 8.247509 34 H 5.152029 6.045461 5.885420 4.756391 3.562409 35 H 6.829185 8.100793 8.429473 7.565697 6.187585 36 H 2.933968 4.259256 5.289434 5.302567 4.303648 37 H 1.084392 2.134015 3.394660 3.879340 3.408138 38 H 2.148478 1.084261 2.162223 3.414750 3.879541 39 H 3.879560 3.415003 2.161214 1.084409 2.149746 40 H 3.401782 3.878582 3.399503 2.143402 1.083301 41 H 8.318792 9.114440 8.734047 7.449817 6.463088 42 H 11.985487 12.985451 12.810579 11.590719 10.466484 43 H 11.115884 12.278252 12.377815 11.318839 10.051587 44 H 7.135847 8.295841 8.602748 7.813013 6.571877 45 H 5.480616 6.578303 6.864939 6.128963 4.936106 46 H 6.471958 7.462188 7.345935 6.188019 4.956251 47 H 6.791190 7.951015 8.113846 7.150579 5.836806 48 H 7.859208 8.965438 8.970482 7.856299 6.571504 26 27 28 29 30 26 C 0.000000 27 C 1.399582 0.000000 28 C 2.414854 1.389081 0.000000 29 C 2.837588 2.436857 1.388731 0.000000 30 C 2.453155 2.794185 2.386374 1.394488 0.000000 31 C 1.399378 2.384089 2.725340 2.400280 1.388073 32 H 5.646978 5.642295 6.456498 7.210045 7.214539 33 H 3.241317 3.803204 4.220262 4.191579 3.677426 34 H 3.210491 3.628250 5.015716 5.901946 5.657511 35 H 2.779645 4.059154 5.017367 5.077759 4.123445 36 H 7.339637 8.356089 9.643481 10.074230 9.256288 37 H 8.399826 9.209717 10.581067 11.231791 10.587377 38 H 10.114412 10.697083 12.085226 12.919148 12.451750 39 H 8.179592 8.219813 9.507612 10.643986 10.621601 40 H 5.925120 6.158887 7.501440 8.513540 8.352978 41 H 2.152354 1.081697 2.147798 3.409329 3.875727 42 H 3.921136 3.412664 2.151261 1.083759 2.167684 43 H 3.419278 3.877593 3.384408 2.167655 1.083978 44 H 2.763621 4.020937 4.963842 5.023565 4.083300 45 H 3.476512 4.508034 5.735800 6.163330 5.456551 46 H 3.342939 3.674562 4.752010 5.456793 5.238593 47 H 4.026977 4.747783 5.657960 5.979157 5.423296 48 H 2.687740 3.215531 3.948957 4.255459 3.864310 31 32 33 34 35 31 C 0.000000 32 H 6.480447 0.000000 33 H 3.160301 4.169447 0.000000 34 H 4.452797 5.085898 5.047733 0.000000 35 H 2.851836 7.157480 4.801207 3.490839 0.000000 36 H 7.895881 8.849700 8.573589 5.258112 5.223363 37 H 9.207865 8.551290 9.353189 5.685898 6.846512 38 H 11.101682 9.314607 10.993755 7.071172 8.969837 39 H 9.476095 7.516388 9.590115 5.034241 8.099986 40 H 7.158625 6.566255 7.659724 2.766291 5.645102 41 H 3.373578 5.319847 4.369765 3.192717 4.540854 42 H 3.394389 7.987732 4.956207 6.955433 6.084063 43 H 2.138666 7.995725 4.151802 6.577378 4.593925 44 H 2.832512 5.172579 2.672504 3.655912 2.563229 45 H 4.125178 4.624023 3.786715 2.567360 3.040727 46 H 4.264002 7.492772 6.346992 2.674803 3.066912 47 H 4.446169 8.656176 6.894368 3.899448 2.515164 48 H 3.082007 7.937907 5.821234 3.766717 2.478384 36 37 38 39 40 36 H 0.000000 37 H 2.307246 0.000000 38 H 4.715481 2.456750 0.000000 39 H 6.317165 4.963720 4.311031 0.000000 40 H 4.778499 4.305684 4.962831 2.471749 0.000000 41 H 8.259783 8.878049 10.162824 7.378645 5.475661 42 H 11.135717 12.314045 13.990495 11.620048 9.532151 43 H 9.764990 11.232179 13.200504 11.583200 9.271439 44 H 6.047635 7.157067 9.108119 8.320272 6.121079 45 H 4.872295 5.596547 7.402710 6.687928 4.609995 46 H 5.834722 6.905021 8.484759 6.414604 4.083616 47 H 5.385442 6.972796 8.875947 7.571502 5.188647 48 H 6.721975 8.137125 9.952268 8.121944 5.739006 41 42 43 44 45 41 H 0.000000 42 H 4.293482 0.000000 43 H 4.959253 2.527107 0.000000 44 H 4.507854 6.024327 4.558398 0.000000 45 H 4.587479 7.222376 6.106151 1.770739 0.000000 46 H 3.520440 6.409252 6.070399 4.785246 4.437071 47 H 4.920089 6.891046 5.999944 4.917366 4.848497 48 H 3.580914 5.149937 4.556891 4.432569 4.762614 46 47 48 46 H 0.000000 47 H 1.774645 0.000000 48 H 1.774595 1.770092 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): 0.2268669 0.0712088 0.0648100 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 3103.0145401033 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: Karplus/York (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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.31D-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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3309 3043. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3706. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2984 913. Error on total polarization charges = 0.02294 SCF Done: E(RB3LYP) = -1795.87153928 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0036 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 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 0.11672358D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3309 3043. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3706. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2984 913. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 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 12 New state 10 was old state 21 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 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 132 NMult 120 NNew 12 Iteration 7 Dimension 138 NMult 132 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 -1.8122 1.1287 -1.5870 7.0764 0.6980 2 -0.3706 0.2114 -0.2576 0.2484 0.0273 3 -0.0985 -0.2667 0.7524 0.6470 0.0713 4 -0.0443 -0.3679 0.5878 0.4829 0.0563 5 0.2446 -0.2489 0.4164 0.2951 0.0349 6 0.1561 -0.3065 0.7265 0.6461 0.0792 7 0.1579 -0.0840 0.0113 0.0321 0.0040 8 -0.1847 0.1893 -0.1137 0.0829 0.0103 9 -0.3956 0.2588 -0.1301 0.2404 0.0303 10 0.1371 -0.1660 -0.0871 0.0539 0.0069 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2682 -0.1666 0.2345 0.1546 0.6967 2 0.0612 -0.0346 0.0425 0.0068 0.0273 3 0.0168 0.0441 -0.1243 0.0177 0.0713 4 0.0086 0.0646 -0.1036 0.0150 0.0571 5 -0.0434 0.0442 -0.0742 0.0093 0.0351 6 -0.0292 0.0566 -0.1345 0.0221 0.0803 7 -0.0288 0.0152 -0.0017 0.0011 0.0038 8 0.0346 -0.0359 0.0217 0.0030 0.0105 9 0.0746 -0.0493 0.0244 0.0086 0.0303 10 -0.0266 0.0312 0.0172 0.0020 0.0069 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5550 4.3768 -3.1772 2 1.0003 0.8510 -0.7965 3 -2.4348 -0.4414 -0.4363 4 -2.5464 -0.7102 -0.4007 5 -1.6191 -0.8385 0.4978 6 -2.5023 -0.1791 0.5699 7 -0.2931 -0.9040 0.2030 8 0.7094 0.4743 -0.5766 9 1.3379 1.4837 -0.6331 10 -0.3018 -1.0399 0.1249 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0616 -4.0877 7.6922 2.9954 4.8410 0.0696 2 0.0123 -0.8378 1.4177 0.6921 1.1015 -0.0670 3 -0.2854 1.3164 -3.0611 0.4007 0.1345 -1.1939 4 -0.7004 1.9314 -1.3091 0.4800 0.0262 -0.9991 5 -0.1513 1.1472 -2.1033 -0.3952 -0.8590 -0.2942 6 -0.0324 1.8370 -2.1386 -0.5378 -0.2896 -1.9019 7 -0.1802 0.1400 -1.1665 0.0009 -0.8256 0.8955 8 0.1485 -1.2175 -0.0733 0.4636 0.2635 0.1767 9 0.2936 -1.2169 0.5275 0.8170 1.3303 -0.4624 10 0.0003 0.7779 0.0692 -0.0754 -0.7073 0.9369 <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 82.8863 146.2935 -153.4755 25.2348 89.70 2 9.0955 -13.2813 -5.0268 -3.0708 90.97 3 -44.8725 91.9794 -73.6348 -8.8427 91.06 4 -112.8665 123.0842 -116.2338 -35.3387 94.59 5 -13.3489 33.2620 -35.0120 -5.0330 91.19 6 3.7165 -39.4912 -17.2914 -17.6887 92.07 7 -2.9319 -33.8555 15.1596 -7.2093 100.27 8 -18.9199 15.1425 -15.2168 -6.3314 95.15 9 -5.7466 56.0571 -8.1867 14.0413 86.68 10 -17.5795 -24.8101 -39.8050 -27.3982 117.34 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 7118.7639 -3493.3470 -3565.6352 19.9272 2 262.1370 -127.2341 -145.1186 -3.4052 3 -169.5703 -83.2442 232.1664 -6.8827 4 -79.7209 -184.7942 166.5909 -32.6414 5 279.9995 -147.5994 -146.5666 -4.7222 6 276.2271 -38.8180 -292.7994 -18.4634 7 32.7272 -53.7227 -1.6188 -7.5381 8 92.6397 -63.4820 -46.3642 -5.7355 9 374.3113 -271.5352 -58.2289 14.8490 10 29.2634 -122.0782 7.6904 -28.3748 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4860 -0.1880 -0.3721 1.0461 0.6974 2 -0.0227 -0.0073 -0.0110 0.0410 0.0273 3 -0.0017 -0.0118 -0.0935 0.1070 0.0713 4 -0.0004 -0.0238 -0.0609 0.0851 0.0567 5 -0.0106 -0.0110 -0.0309 0.0525 0.0350 6 -0.0046 -0.0173 -0.0977 0.1196 0.0797 7 -0.0045 -0.0013 0.0000 0.0058 0.0039 8 -0.0064 -0.0068 -0.0025 0.0156 0.0104 9 -0.0295 -0.0128 -0.0032 0.0455 0.0303 10 -0.0036 -0.0052 -0.0015 0.0103 0.0069 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0264 eV 307.93 nm f=0.6980 =0.000 113 -> 114 0.69902 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72357224 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 4.4823 eV 276.61 nm f=0.0273 =0.000 112 -> 114 0.68093 113 -> 115 0.11723 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4973 eV 275.68 nm f=0.0713 =0.000 109 -> 114 0.36062 112 -> 114 -0.16682 113 -> 115 0.52335 113 -> 116 -0.14856 113 -> 117 0.18197 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7574 eV 260.61 nm f=0.0563 =0.000 109 -> 114 -0.39387 113 -> 115 0.42454 113 -> 116 0.13107 113 -> 117 -0.32969 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8329 eV 256.54 nm f=0.0349 =0.000 111 -> 114 0.69680 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0046 eV 247.74 nm f=0.0792 =0.000 110 -> 114 0.35372 110 -> 118 0.17165 112 -> 115 -0.31217 112 -> 116 -0.29983 113 -> 116 0.31913 113 -> 117 0.11719 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0269 eV 246.64 nm f=0.0040 =0.000 107 -> 114 0.13816 110 -> 114 0.56394 110 -> 118 -0.11935 112 -> 115 0.14944 112 -> 116 0.22010 113 -> 116 -0.22892 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0957 eV 243.31 nm f=0.0103 =0.000 110 -> 118 -0.10777 112 -> 115 0.37279 112 -> 116 0.18972 113 -> 116 0.52760 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1380 eV 241.31 nm f=0.0303 =0.000 103 -> 114 -0.11837 106 -> 114 0.23926 107 -> 114 0.53740 107 -> 115 0.11623 109 -> 114 0.15434 110 -> 114 -0.18453 113 -> 117 -0.17200 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2115 eV 237.91 nm f=0.0069 =0.000 108 -> 114 0.15602 109 -> 114 -0.11807 110 -> 118 -0.13461 111 -> 115 0.12770 112 -> 115 -0.37743 112 -> 116 0.39981 112 -> 117 0.13861 113 -> 117 0.21586 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90325 -24.70939 -24.70382 -19.13374 -14.41269 Alpha occ. eigenvalues -- -14.35018 -14.33892 -14.32983 -14.31972 -10.27625 Alpha occ. eigenvalues -- -10.27306 -10.27064 -10.26160 -10.24836 -10.23465 Alpha occ. eigenvalues -- -10.23192 -10.23108 -10.23007 -10.22848 -10.22058 Alpha occ. eigenvalues -- -10.21753 -10.21393 -10.21276 -10.20698 -10.20664 Alpha occ. eigenvalues -- -10.20178 -10.20013 -10.19947 -10.19749 -10.19700 Alpha occ. eigenvalues -- -10.17218 -7.98827 -5.95100 -5.94740 -5.94477 Alpha occ. eigenvalues -- -1.24538 -1.24146 -1.09128 -1.04867 -0.98968 Alpha occ. eigenvalues -- -0.92773 -0.91863 -0.89023 -0.88965 -0.85753 Alpha occ. eigenvalues -- -0.83485 -0.81999 -0.81098 -0.78808 -0.77660 Alpha occ. eigenvalues -- -0.76978 -0.75254 -0.74109 -0.68610 -0.67191 Alpha occ. eigenvalues -- -0.65587 -0.64715 -0.63917 -0.63873 -0.61965 Alpha occ. eigenvalues -- -0.60853 -0.60199 -0.57370 -0.57204 -0.55867 Alpha occ. eigenvalues -- -0.55260 -0.54863 -0.53399 -0.52880 -0.51009 Alpha occ. eigenvalues -- -0.50212 -0.49398 -0.49174 -0.48422 -0.48230 Alpha occ. eigenvalues -- -0.47387 -0.47057 -0.46167 -0.45633 -0.45404 Alpha occ. eigenvalues -- -0.44762 -0.44504 -0.44363 -0.43977 -0.43532 Alpha occ. eigenvalues -- -0.42912 -0.41895 -0.41496 -0.41392 -0.40271 Alpha occ. eigenvalues -- -0.39619 -0.39183 -0.38939 -0.38371 -0.37982 Alpha occ. eigenvalues -- -0.37501 -0.37226 -0.36551 -0.36371 -0.35447 Alpha occ. eigenvalues -- -0.35086 -0.34906 -0.31455 -0.30988 -0.30407 Alpha occ. eigenvalues -- -0.30027 -0.29885 -0.29682 -0.28347 -0.27975 Alpha occ. eigenvalues -- -0.27470 -0.25917 -0.24356 Alpha virt. eigenvalues -- -0.08169 -0.05174 -0.04201 -0.03426 -0.02415 Alpha virt. eigenvalues -- -0.01806 -0.01396 -0.00893 -0.00075 0.00367 Alpha virt. eigenvalues -- 0.00680 0.00757 0.00911 0.00920 0.01362 Alpha virt. eigenvalues -- 0.02090 0.02178 0.02349 0.02546 0.02714 Alpha virt. eigenvalues -- 0.02959 0.03423 0.04015 0.04197 0.04464 Alpha virt. eigenvalues -- 0.04975 0.05115 0.05363 0.05469 0.06060 Alpha virt. eigenvalues -- 0.06165 0.06320 0.06887 0.07064 0.07230 Alpha virt. eigenvalues -- 0.07629 0.07861 0.08097 0.08268 0.08724 Alpha virt. eigenvalues -- 0.08994 0.09165 0.09689 0.09808 0.09935 Alpha virt. eigenvalues -- 0.10209 0.10339 0.10500 0.10705 0.10890 Alpha virt. eigenvalues -- 0.11086 0.11472 0.11612 0.11799 0.12036 Alpha virt. eigenvalues -- 0.12061 0.12351 0.12424 0.12555 0.12735 Alpha virt. eigenvalues -- 0.12809 0.13107 0.13162 0.13255 0.13484 Alpha virt. eigenvalues -- 0.13797 0.13972 0.14172 0.14336 0.14656 Alpha virt. eigenvalues -- 0.14819 0.14938 0.15234 0.15368 0.15562 Alpha virt. eigenvalues -- 0.15788 0.15979 0.16037 0.16374 0.16696 Alpha virt. eigenvalues -- 0.16966 0.17037 0.17130 0.17453 0.17774 Alpha virt. eigenvalues -- 0.17935 0.18231 0.18428 0.18512 0.18732 Alpha virt. eigenvalues -- 0.18809 0.19154 0.19514 0.19565 0.19957 Alpha virt. eigenvalues -- 0.20299 0.20381 0.20493 0.20829 0.20941 Alpha virt. eigenvalues -- 0.21517 0.21587 0.22023 0.22154 0.22255 Alpha virt. eigenvalues -- 0.22654 0.22688 0.22938 0.23225 0.23354 Alpha virt. eigenvalues -- 0.23778 0.24049 0.24146 0.24359 0.24524 Alpha virt. eigenvalues -- 0.24570 0.24812 0.25058 0.25111 0.25695 Alpha virt. eigenvalues -- 0.25796 0.25837 0.25921 0.26268 0.26370 Alpha virt. eigenvalues -- 0.26686 0.26797 0.27093 0.27137 0.27319 Alpha virt. eigenvalues -- 0.27575 0.27668 0.27895 0.28269 0.28353 Alpha virt. eigenvalues -- 0.28592 0.28959 0.29023 0.29158 0.29521 Alpha virt. eigenvalues -- 0.29834 0.30005 0.30163 0.30651 0.30790 Alpha virt. eigenvalues -- 0.30953 0.31258 0.31347 0.31685 0.32102 Alpha virt. eigenvalues -- 0.32429 0.32850 0.33111 0.33135 0.33317 Alpha virt. eigenvalues -- 0.33484 0.33919 0.34132 0.34516 0.34676 Alpha virt. eigenvalues -- 0.35165 0.35225 0.35698 0.35804 0.36194 Alpha virt. eigenvalues -- 0.36740 0.37327 0.37400 0.37848 0.38003 Alpha virt. eigenvalues -- 0.38298 0.38448 0.38902 0.39249 0.39675 Alpha virt. eigenvalues -- 0.39758 0.40039 0.40483 0.40776 0.40875 Alpha virt. eigenvalues -- 0.41015 0.41168 0.41588 0.41967 0.42259 Alpha virt. eigenvalues -- 0.42871 0.43045 0.43299 0.43653 0.44136 Alpha virt. eigenvalues -- 0.44379 0.44520 0.44803 0.45301 0.45627 Alpha virt. eigenvalues -- 0.45864 0.46147 0.46510 0.46614 0.47061 Alpha virt. eigenvalues -- 0.47280 0.47433 0.47860 0.48295 0.48474 Alpha virt. eigenvalues -- 0.48980 0.49040 0.49353 0.49919 0.50484 Alpha virt. eigenvalues -- 0.50653 0.50889 0.50981 0.51138 0.51852 Alpha virt. eigenvalues -- 0.52458 0.52810 0.53003 0.53538 0.54090 Alpha virt. eigenvalues -- 0.54439 0.54698 0.54946 0.55348 0.55601 Alpha virt. eigenvalues -- 0.55725 0.55933 0.56919 0.57019 0.57308 Alpha virt. eigenvalues -- 0.57591 0.58545 0.58632 0.58776 0.59137 Alpha virt. eigenvalues -- 0.59356 0.59700 0.59875 0.60407 0.60826 Alpha virt. eigenvalues -- 0.61129 0.61330 0.61736 0.62133 0.62509 Alpha virt. eigenvalues -- 0.62792 0.62960 0.63581 0.63939 0.63992 Alpha virt. eigenvalues -- 0.64343 0.64808 0.65095 0.65399 0.65805 Alpha virt. eigenvalues -- 0.66112 0.66224 0.66556 0.66806 0.67151 Alpha virt. eigenvalues -- 0.67477 0.67944 0.68231 0.68458 0.68733 Alpha virt. eigenvalues -- 0.68909 0.69602 0.69818 0.70131 0.70829 Alpha virt. eigenvalues -- 0.71063 0.71725 0.71838 0.72291 0.72811 Alpha virt. eigenvalues -- 0.72979 0.73113 0.73219 0.73594 0.73826 Alpha virt. eigenvalues -- 0.74164 0.74296 0.74772 0.75188 0.75680 Alpha virt. eigenvalues -- 0.75881 0.76108 0.76585 0.76953 0.77184 Alpha virt. eigenvalues -- 0.77313 0.77576 0.77892 0.78330 0.78531 Alpha virt. eigenvalues -- 0.78835 0.79242 0.79786 0.80320 0.80405 Alpha virt. eigenvalues -- 0.80595 0.81254 0.81409 0.81737 0.81959 Alpha virt. eigenvalues -- 0.82384 0.82537 0.82730 0.83210 0.83386 Alpha virt. eigenvalues -- 0.84032 0.84577 0.84862 0.85112 0.85994 Alpha virt. eigenvalues -- 0.86071 0.86349 0.86840 0.86903 0.87330 Alpha virt. eigenvalues -- 0.87665 0.88019 0.88104 0.88201 0.88763 Alpha virt. eigenvalues -- 0.88961 0.89178 0.89518 0.89754 0.90216 Alpha virt. eigenvalues -- 0.90344 0.90902 0.91394 0.91834 0.92083 Alpha virt. eigenvalues -- 0.92424 0.92692 0.92867 0.93520 0.93621 Alpha virt. eigenvalues -- 0.94080 0.94374 0.94732 0.95236 0.95326 Alpha virt. eigenvalues -- 0.95772 0.96008 0.96620 0.96884 0.97225 Alpha virt. eigenvalues -- 0.97737 0.98048 0.98544 0.98959 0.99150 Alpha virt. eigenvalues -- 0.99436 0.99712 0.99894 1.00737 1.01347 Alpha virt. eigenvalues -- 1.01504 1.01808 1.02057 1.02739 1.03133 Alpha virt. eigenvalues -- 1.03281 1.03991 1.04423 1.04777 1.04977 Alpha virt. eigenvalues -- 1.05647 1.06054 1.06572 1.07063 1.07462 Alpha virt. eigenvalues -- 1.07851 1.08546 1.09049 1.09183 1.09877 Alpha virt. eigenvalues -- 1.10107 1.10620 1.10977 1.11168 1.11701 Alpha virt. eigenvalues -- 1.12469 1.13443 1.14311 1.14599 1.15322 Alpha virt. eigenvalues -- 1.15599 1.16414 1.16608 1.17331 1.17466 Alpha virt. eigenvalues -- 1.17948 1.18326 1.19195 1.19273 1.19741 Alpha virt. eigenvalues -- 1.20284 1.20545 1.21662 1.22059 1.22315 Alpha virt. eigenvalues -- 1.22710 1.23492 1.24006 1.24643 1.24916 Alpha virt. eigenvalues -- 1.25660 1.25973 1.26463 1.26805 1.27405 Alpha virt. eigenvalues -- 1.28409 1.29021 1.29298 1.30022 1.30323 Alpha virt. eigenvalues -- 1.31115 1.31744 1.32304 1.32985 1.33171 Alpha virt. eigenvalues -- 1.33681 1.34332 1.34496 1.35512 1.35904 Alpha virt. eigenvalues -- 1.36303 1.37599 1.37950 1.38585 1.38990 Alpha virt. eigenvalues -- 1.39434 1.40355 1.40804 1.41287 1.41428 Alpha virt. eigenvalues -- 1.41921 1.42774 1.42831 1.43261 1.43530 Alpha virt. eigenvalues -- 1.44281 1.44556 1.44778 1.45432 1.46522 Alpha virt. eigenvalues -- 1.46933 1.47324 1.48053 1.48562 1.49405 Alpha virt. eigenvalues -- 1.49588 1.50657 1.50887 1.51278 1.51861 Alpha virt. eigenvalues -- 1.52214 1.52518 1.53459 1.54910 1.55347 Alpha virt. eigenvalues -- 1.56207 1.56385 1.56566 1.57566 1.58177 Alpha virt. eigenvalues -- 1.59468 1.59879 1.60144 1.61057 1.62611 Alpha virt. eigenvalues -- 1.63214 1.64062 1.65961 1.66367 1.66472 Alpha virt. eigenvalues -- 1.67090 1.67631 1.68018 1.69774 1.70438 Alpha virt. eigenvalues -- 1.70545 1.71952 1.72049 1.72840 1.73201 Alpha virt. eigenvalues -- 1.75207 1.75772 1.76624 1.76654 1.78387 Alpha virt. eigenvalues -- 1.78784 1.79088 1.79409 1.80785 1.81268 Alpha virt. eigenvalues -- 1.82884 1.83506 1.84304 1.84972 1.86129 Alpha virt. eigenvalues -- 1.86384 1.87302 1.87749 1.88302 1.89096 Alpha virt. eigenvalues -- 1.89520 1.90042 1.92076 1.93290 1.94485 Alpha virt. eigenvalues -- 1.95445 1.95964 1.97169 1.98248 1.98713 Alpha virt. eigenvalues -- 1.98869 2.00232 2.01120 2.01669 2.03193 Alpha virt. eigenvalues -- 2.03473 2.04049 2.04928 2.05288 2.05969 Alpha virt. eigenvalues -- 2.06969 2.07423 2.08255 2.09024 2.09625 Alpha virt. eigenvalues -- 2.10517 2.11672 2.13107 2.14361 2.15457 Alpha virt. eigenvalues -- 2.15876 2.16955 2.17450 2.18207 2.18972 Alpha virt. eigenvalues -- 2.20340 2.22635 2.23796 2.24784 2.25794 Alpha virt. eigenvalues -- 2.26866 2.28069 2.29236 2.29426 2.30056 Alpha virt. eigenvalues -- 2.31713 2.33071 2.34396 2.35514 2.35818 Alpha virt. eigenvalues -- 2.36935 2.37902 2.38928 2.40036 2.40690 Alpha virt. eigenvalues -- 2.41952 2.43725 2.44672 2.44750 2.45807 Alpha virt. eigenvalues -- 2.46832 2.47871 2.48848 2.49904 2.51767 Alpha virt. eigenvalues -- 2.52109 2.53133 2.53332 2.54446 2.54736 Alpha virt. eigenvalues -- 2.56310 2.57536 2.59431 2.60061 2.61221 Alpha virt. eigenvalues -- 2.62253 2.63777 2.64915 2.65626 2.66382 Alpha virt. eigenvalues -- 2.67287 2.69729 2.70586 2.72911 2.74691 Alpha virt. eigenvalues -- 2.75708 2.76735 2.79247 2.80654 2.81606 Alpha virt. eigenvalues -- 2.82931 2.83419 2.86822 2.87035 2.87480 Alpha virt. eigenvalues -- 2.87655 2.88199 2.89062 2.89889 2.90480 Alpha virt. eigenvalues -- 2.91822 2.92178 2.92562 2.94095 2.94289 Alpha virt. eigenvalues -- 2.94685 2.95058 2.95560 2.96823 2.97020 Alpha virt. eigenvalues -- 2.99171 3.00094 3.01984 3.02184 3.02699 Alpha virt. eigenvalues -- 3.05602 3.06115 3.07343 3.08190 3.09725 Alpha virt. eigenvalues -- 3.10029 3.10658 3.11980 3.12317 3.13277 Alpha virt. eigenvalues -- 3.13513 3.14662 3.15575 3.16821 3.17011 Alpha virt. eigenvalues -- 3.17069 3.18282 3.19914 3.21088 3.22475 Alpha virt. eigenvalues -- 3.23365 3.24226 3.25893 3.26195 3.27127 Alpha virt. eigenvalues -- 3.27941 3.28815 3.29151 3.30179 3.30313 Alpha virt. eigenvalues -- 3.31387 3.32061 3.32562 3.33940 3.34197 Alpha virt. eigenvalues -- 3.34976 3.35381 3.36064 3.37019 3.38518 Alpha virt. eigenvalues -- 3.38774 3.38894 3.39764 3.40339 3.40977 Alpha virt. eigenvalues -- 3.41565 3.41684 3.42247 3.43008 3.43656 Alpha virt. eigenvalues -- 3.43830 3.44431 3.45040 3.45931 3.46348 Alpha virt. eigenvalues -- 3.46951 3.47157 3.47663 3.48241 3.48744 Alpha virt. eigenvalues -- 3.49372 3.50801 3.51157 3.51603 3.52458 Alpha virt. eigenvalues -- 3.52847 3.53915 3.55156 3.55397 3.55832 Alpha virt. eigenvalues -- 3.56622 3.57083 3.57899 3.58126 3.58581 Alpha virt. eigenvalues -- 3.59541 3.59751 3.60278 3.60634 3.60881 Alpha virt. eigenvalues -- 3.62258 3.62701 3.63210 3.63759 3.64484 Alpha virt. eigenvalues -- 3.64567 3.64988 3.65513 3.66422 3.66691 Alpha virt. eigenvalues -- 3.67422 3.67853 3.68363 3.68703 3.69690 Alpha virt. eigenvalues -- 3.70468 3.70665 3.71219 3.71506 3.73277 Alpha virt. eigenvalues -- 3.73329 3.74715 3.75478 3.75917 3.76723 Alpha virt. eigenvalues -- 3.76757 3.77576 3.78166 3.78982 3.79714 Alpha virt. eigenvalues -- 3.80620 3.81480 3.82492 3.82739 3.83730 Alpha virt. eigenvalues -- 3.84590 3.85808 3.86430 3.87096 3.87581 Alpha virt. eigenvalues -- 3.88302 3.88819 3.90463 3.91054 3.91855 Alpha virt. eigenvalues -- 3.92206 3.93777 3.96311 3.96579 3.97117 Alpha virt. eigenvalues -- 3.99104 4.00206 4.00461 4.01338 4.02797 Alpha virt. eigenvalues -- 4.04128 4.04652 4.05720 4.06125 4.06666 Alpha virt. eigenvalues -- 4.06989 4.07363 4.08349 4.09624 4.10501 Alpha virt. eigenvalues -- 4.11494 4.12713 4.15036 4.15561 4.15643 Alpha virt. eigenvalues -- 4.17973 4.19275 4.19593 4.20689 4.22688 Alpha virt. eigenvalues -- 4.24242 4.24512 4.28110 4.30706 4.31394 Alpha virt. eigenvalues -- 4.35331 4.38462 4.39559 4.42744 4.48683 Alpha virt. eigenvalues -- 4.49534 4.50920 4.53399 4.55956 4.57522 Alpha virt. eigenvalues -- 4.62798 4.66999 4.67912 4.73854 4.79168 Alpha virt. eigenvalues -- 4.80136 4.80557 4.80653 4.83063 4.85386 Alpha virt. eigenvalues -- 4.87628 4.94988 4.98124 5.00737 5.01795 Alpha virt. eigenvalues -- 5.04422 5.04666 5.07168 5.08950 5.10251 Alpha virt. eigenvalues -- 5.10717 5.11767 5.14302 5.16362 5.17606 Alpha virt. eigenvalues -- 5.20189 5.21809 5.25389 5.26693 5.27512 Alpha virt. eigenvalues -- 5.30828 5.33953 5.35997 5.39894 5.45361 Alpha virt. eigenvalues -- 5.51627 5.52826 5.58576 5.61607 5.67478 Alpha virt. eigenvalues -- 5.73428 5.76922 5.93563 5.94626 6.35688 Alpha virt. eigenvalues -- 6.43655 6.50342 6.61863 6.76129 6.83040 Alpha virt. eigenvalues -- 6.99169 7.11989 7.16003 7.27707 7.51697 Alpha virt. eigenvalues -- 8.15630 8.25875 8.26519 8.27240 8.29005 Alpha virt. eigenvalues -- 8.30289 8.34886 8.35358 8.35643 8.37486 Alpha virt. eigenvalues -- 8.40002 8.41149 8.42162 8.42997 8.43482 Alpha virt. eigenvalues -- 8.46567 8.48997 8.49123 8.50052 8.51177 Alpha virt. eigenvalues -- 8.52010 8.52611 8.53437 8.54794 8.55375 Alpha virt. eigenvalues -- 8.56373 8.57610 8.58182 8.59338 8.61847 Alpha virt. eigenvalues -- 8.65882 8.66543 8.67160 8.69126 8.69392 Alpha virt. eigenvalues -- 8.70549 8.70818 8.73587 8.75377 8.76183 Alpha virt. eigenvalues -- 8.76386 8.77991 8.78607 8.80651 8.83566 Alpha virt. eigenvalues -- 8.83961 8.85557 8.87452 8.89619 8.90262 Alpha virt. eigenvalues -- 8.94163 8.97230 9.07409 9.14436 9.18755 Alpha virt. eigenvalues -- 9.20683 9.24627 9.27620 9.49836 9.57724 Alpha virt. eigenvalues -- 9.75205 9.79873 17.34782 17.73860 17.85228 Alpha virt. eigenvalues -- 23.71007 23.72842 23.86417 23.89983 23.97618 Alpha virt. eigenvalues -- 24.00027 24.01632 24.01919 24.03180 24.05270 Alpha virt. eigenvalues -- 24.06278 24.06657 24.08265 24.10093 24.13708 Alpha virt. eigenvalues -- 24.16158 24.17094 24.19129 24.19571 24.24223 Alpha virt. eigenvalues -- 24.24539 24.28135 35.60840 35.61686 35.72327 Alpha virt. eigenvalues -- 35.74958 35.86598 50.17392 66.86403 66.90690 Alpha virt. eigenvalues -- 189.37773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.448666 -0.006276 0.000006 0.014132 -0.012026 -0.004453 2 F -0.006276 9.275521 0.000163 -0.003823 -0.001870 -0.002016 3 F 0.000006 0.000163 9.361263 0.002806 0.000620 0.000093 4 O 0.014132 -0.003823 0.002806 8.414925 0.039393 -0.023569 5 N -0.012026 -0.001870 0.000620 0.039393 6.694221 -0.221370 6 N -0.004453 -0.002016 0.000093 -0.023569 -0.221370 7.517888 7 N 0.000188 -0.000005 0.000689 -0.004913 0.028260 -0.028473 8 N -0.168288 0.000012 -0.000022 0.024291 -0.008828 0.004784 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003608 -0.002492 0.000827 0.015656 -0.014612 0.289107 11 C -0.005603 -0.010564 -0.009120 -0.021872 0.371389 -0.156107 12 C 0.185280 -0.071560 -0.000460 -0.095088 -0.402239 -0.127210 13 C 0.094162 -0.141291 -0.032128 0.231316 -0.116458 0.006982 14 C 0.167401 -0.032136 0.002577 -0.110324 -0.004317 -0.042642 15 C -0.066503 -0.026766 -0.003687 0.115606 -0.004704 -0.003331 16 C -1.283551 0.029770 0.000042 -0.023596 0.008955 -0.000259 17 C -2.786399 -0.001902 -0.000003 -0.052178 0.002206 0.020848 18 C 2.378301 0.005134 0.000009 -0.024364 0.001065 -0.021357 19 C -0.014173 0.000000 0.000000 -0.000116 -0.000165 0.000283 20 C 0.272609 -0.000047 -0.000002 0.012911 0.001512 -0.001278 21 C -0.216879 -0.000013 0.000000 0.000767 -0.000165 0.001876 22 C -0.023425 -0.000002 0.000000 0.002631 -0.000166 0.000241 23 C -0.033226 -0.000001 0.000000 0.001223 -0.000685 0.000845 24 C -0.049868 -0.000005 0.000002 -0.007523 0.000403 0.000127 25 C 0.274528 0.000047 -0.000002 0.018884 -0.000777 -0.006450 26 C -0.021506 -0.000101 -0.060421 -0.034272 0.058450 0.106630 27 C 0.036223 0.034687 -0.027865 -0.040130 0.163607 0.047030 28 C 0.017047 0.002970 0.260640 0.064547 0.035533 -0.012277 29 C -0.004732 0.082055 -0.169242 0.030351 0.034099 0.012213 30 C -0.027753 0.039609 0.023373 -0.016554 0.032669 -0.007820 31 C -0.094605 0.159147 0.023442 -0.046748 0.098703 0.003171 32 H 0.000277 -0.000068 -0.000024 0.000990 0.010485 -0.026167 33 H -0.000136 0.004382 -0.000837 -0.001099 -0.041671 -0.001189 34 H 0.000684 -0.002201 0.000779 0.079287 -0.079516 0.110834 35 H -0.148569 0.021190 0.000162 -0.015873 -0.001830 -0.009140 36 H -0.190569 -0.000036 0.000000 -0.000268 -0.000606 0.000498 37 H 0.010676 0.000003 0.000000 -0.000079 0.000163 -0.000139 38 H 0.000425 0.000000 0.000000 0.000021 0.000005 0.000006 39 H 0.000027 0.000000 0.000000 -0.000220 -0.000063 0.000328 40 H 0.004790 0.000041 -0.000013 0.002532 0.003865 -0.008311 41 H -0.000312 -0.001652 -0.021548 -0.001600 0.009796 -0.014760 42 H 0.000026 -0.001498 -0.012955 -0.000372 0.000046 -0.000135 43 H 0.000894 -0.022662 -0.001708 0.000119 -0.001729 0.000174 44 H 0.000219 -0.001249 -0.000075 0.002589 0.025261 -0.020030 45 H -0.063947 -0.002590 0.000028 0.002970 -0.086144 0.042012 46 H -0.008368 -0.001269 0.000763 -0.013328 -0.001935 0.001604 47 H 0.005328 0.000472 -0.000212 -0.000027 -0.000387 0.000468 48 H 0.005325 0.003025 -0.001257 0.003941 0.001069 -0.001577 7 8 9 10 11 12 1 S 0.000188 -0.168288 0.000043 0.003608 -0.005603 0.185280 2 F -0.000005 0.000012 0.000000 -0.002492 -0.010564 -0.071560 3 F 0.000689 -0.000022 0.000000 0.000827 -0.009120 -0.000460 4 O -0.004913 0.024291 0.000000 0.015656 -0.021872 -0.095088 5 N 0.028260 -0.008828 0.000000 -0.014612 0.371389 -0.402239 6 N -0.028473 0.004784 0.000000 0.289107 -0.156107 -0.127210 7 N 7.010323 -0.000220 0.000000 0.284141 0.121327 0.075062 8 N -0.000220 7.076403 0.000016 0.001427 0.002308 0.159237 9 N 0.000000 0.000016 6.965536 0.000000 0.000000 -0.000001 10 C 0.284141 0.001427 0.000000 4.970468 -0.196944 -0.088339 11 C 0.121327 0.002308 0.000000 -0.196944 5.950779 -0.891774 12 C 0.075062 0.159237 -0.000001 -0.088339 -0.891774 11.726028 13 C 0.004118 -0.007127 -0.000004 0.001163 0.144417 -1.706998 14 C 0.009576 -0.261083 0.000017 -0.025774 -0.050290 0.691179 15 C 0.001313 0.080715 0.000000 0.003208 -0.022343 -0.089349 16 C 0.003662 0.487764 -0.000121 -0.014008 0.010099 0.064103 17 C -0.000520 0.097929 -0.000055 -0.002406 0.006691 -0.110889 18 C 0.000708 -0.235682 -0.003115 0.000929 -0.013361 -0.056664 19 C -0.000002 0.000218 -0.123504 -0.000111 0.000058 0.000481 20 C 0.000102 -0.208139 0.021831 -0.001040 0.000107 0.005645 21 C -0.000058 -0.074841 0.001781 -0.000535 0.000562 -0.010459 22 C -0.000005 -0.024974 -0.042690 -0.000112 0.000171 0.002590 23 C -0.000003 0.018867 0.508822 -0.000144 0.000065 0.003856 24 C -0.000038 0.056661 -0.026089 -0.000177 0.000889 -0.003487 25 C -0.000024 0.118421 0.004646 0.001903 -0.000281 0.037961 26 C -0.013934 0.037716 -0.000002 0.055337 0.146387 -1.453052 27 C -0.013862 -0.017937 0.000000 0.030163 0.031566 -1.205939 28 C 0.014485 -0.001554 0.000000 0.011013 -0.108438 0.262574 29 C -0.006729 0.000493 0.000000 0.003260 0.053528 -0.261827 30 C 0.000217 -0.004952 0.000000 -0.005322 0.011396 -0.414240 31 C -0.007414 -0.000130 0.000000 -0.004358 0.024737 -0.736109 32 H -0.020847 0.000113 0.000000 0.409801 -0.024710 0.033803 33 H 0.002186 -0.000128 0.000000 -0.020041 0.347967 0.124362 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-0.002590 -0.001269 0.000472 0.003025 3 F -0.001708 -0.000075 0.000028 0.000763 -0.000212 -0.001257 4 O 0.000119 0.002589 0.002970 -0.013328 -0.000027 0.003941 5 N -0.001729 0.025261 -0.086144 -0.001935 -0.000387 0.001069 6 N 0.000174 -0.020030 0.042012 0.001604 0.000468 -0.001577 7 N 0.000111 -0.004941 0.004740 -0.000080 0.000056 0.000190 8 N -0.000086 0.014441 -0.036076 -0.008112 0.009021 0.004533 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000208 0.007822 -0.031310 -0.001387 0.000362 0.000807 11 C 0.001046 0.040283 0.011645 0.004320 -0.001023 -0.006407 12 C 0.006742 0.377781 0.268942 -0.009640 -0.026275 0.008290 13 C 0.010464 -0.110085 -0.073755 -0.015781 -0.006630 0.006933 14 C -0.002205 0.019008 0.067447 0.025551 -0.076122 -0.113865 15 C 0.003988 0.006191 -0.073299 0.300576 0.508254 0.479039 16 C -0.002801 -0.013441 0.187694 0.037645 0.004743 -0.067745 17 C 0.000004 -0.008694 0.046862 -0.004688 0.015165 -0.011254 18 C -0.000553 0.006617 -0.082942 -0.019174 -0.038582 0.003479 19 C 0.000000 0.000040 0.001567 0.000166 -0.000039 -0.000016 20 C -0.000013 -0.000526 0.002692 -0.002144 -0.003388 0.002168 21 C -0.000011 -0.000643 0.001410 0.002383 -0.002359 -0.000055 22 C 0.000000 -0.000109 -0.000844 0.000555 -0.000291 0.000071 23 C 0.000001 -0.000064 0.004796 0.001239 -0.000352 -0.000153 24 C 0.000006 0.000263 0.005659 0.000843 0.001485 -0.001282 25 C 0.000019 0.000360 -0.005799 0.007041 0.001427 -0.001667 26 C -0.008262 0.035005 -0.084593 0.029880 0.017379 0.013905 27 C 0.007356 -0.011454 0.016465 0.015280 -0.004159 0.029930 28 C -0.013711 -0.003274 0.004230 -0.006428 -0.007914 -0.001808 29 C -0.103723 0.008318 -0.001699 -0.001595 0.002370 0.008637 30 C 0.396135 0.020897 -0.000972 0.002257 0.002181 0.008555 31 C 0.000282 0.016717 -0.017474 -0.003952 0.011062 0.043051 32 H -0.000037 0.001743 -0.004427 -0.000124 0.000022 0.000024 33 H -0.000617 -0.023095 0.017997 0.000152 -0.000225 -0.000417 34 H 0.000159 -0.013295 0.032300 0.010703 0.001104 -0.005431 35 H -0.006083 -0.027412 0.018209 0.004852 -0.033597 -0.017973 36 H -0.000002 -0.000889 -0.001406 -0.000806 0.001425 -0.000440 37 H 0.000000 0.000265 0.000703 0.000442 -0.000429 0.000012 38 H 0.000000 -0.000010 -0.000170 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000007 0.000025 0.000245 -0.000042 -0.000020 40 H 0.000000 0.001103 -0.005359 -0.006907 0.001771 0.001070 41 H 0.001624 0.001709 -0.005856 -0.002750 0.000071 0.000120 42 H 0.004121 -0.000011 -0.000259 -0.000193 0.000093 -0.000410 43 H 0.661266 -0.002556 0.000778 0.000313 0.000189 -0.001489 44 H -0.002556 0.735819 -0.110953 -0.003064 0.001247 0.003361 45 H 0.000778 -0.110953 0.818558 0.009495 -0.005195 -0.006059 46 H 0.000313 -0.003064 0.009495 0.660164 -0.021894 -0.034843 47 H 0.000189 0.001247 -0.005195 -0.021894 0.605259 -0.004027 48 H -0.001489 0.003361 -0.006059 -0.034843 -0.004027 0.620177 Mulliken charges: 1 1 S -0.689697 2 F -0.324136 3 F -0.336703 4 O -0.543954 5 N 0.380487 6 N -0.427981 7 N -0.459998 8 N -0.166874 9 N -0.304634 10 C 0.320328 11 C 0.262287 12 C -0.324271 13 C -0.029327 14 C -0.042024 15 C -0.345072 16 C 1.075879 17 C 0.682182 18 C -0.260261 19 C -0.685414 20 C 0.661825 21 C -0.134986 22 C -0.276544 23 C 0.944087 24 C -0.431675 25 C -0.023428 26 C 0.412375 27 C -0.239115 28 C -0.019170 29 C 0.103721 30 C -0.265059 31 C 0.206057 32 H 0.017686 33 H 0.042044 34 H 0.513193 35 H 0.075030 36 H 0.030842 37 H 0.018034 38 H 0.065514 39 H 0.077663 40 H -0.023165 41 H 0.033014 42 H 0.071162 43 H 0.072664 44 H 0.028816 45 H 0.133909 46 H 0.052035 47 H 0.042174 48 H 0.030478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.689697 2 F -0.324136 3 F -0.336703 4 O -0.030761 5 N 0.380487 6 N -0.427981 7 N -0.459998 8 N -0.166874 9 N -0.304634 10 C 0.338014 11 C 0.304332 12 C -0.161545 13 C -0.029327 14 C 0.033006 15 C -0.220385 16 C 1.075879 17 C 0.713024 18 C -0.260261 19 C -0.685414 20 C 0.661825 21 C -0.116952 22 C -0.211030 23 C 0.944087 24 C -0.354012 25 C -0.046593 26 C 0.412375 27 C -0.206101 28 C -0.019170 29 C 0.174883 30 C -0.192395 31 C 0.206057 Electronic spatial extent (au): = 100162.6998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3694 Y= 0.9954 Z= -3.2899 Tot= 12.8381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.3216 YY= -196.8156 ZZ= -241.7090 XY= -99.9924 XZ= -92.7910 YZ= -3.8701 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6271 YY= 18.1332 ZZ= -26.7603 XY= -99.9924 XZ= -92.7910 YZ= -3.8701 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.7235 YYY= -5195.2750 ZZZ= -4057.6778 XYY= -1033.0447 XXY= -1715.9310 XXZ= -1243.8339 XZZ= -1040.8704 YZZ= -1574.1972 YYZ= -1193.1049 XYZ= -570.9622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4214.3283 YYYY= -96035.7707 ZZZZ= -61418.1778 XXXY= -2298.7861 XXXZ= -2941.6987 YYYX= -12116.5184 YYYZ= -27418.0868 ZZZX= -12959.7561 ZZZY= -24359.0578 XXYY= -16527.5862 XXZZ= -11265.0502 YYZZ= -21892.8638 XXYZ= -8580.0466 YYXZ= -5049.6674 ZZXY= -5549.9753 N-N= 3.103014540103D+03 E-N=-1.041399660250D+04 KE= 1.789431769758D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\04-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=dmso)\\Isavuconazole_GALJUC_2113413_opt_dmso_UV\ \0,1\S,0,-2.976956,7.982765,6.710164\F,0,-1.989583,10.824778,2.785399\ F,0,2.38887,9.335573,-0.08301\O,0,1.104762,8.426985,4.471301\N,0,1.120 743,11.248077,5.074896\N,0,2.166315,10.973977,5.903391\N,0,2.659369,12 .733763,4.556375\N,0,-0.490573,7.369514,6.505588\N,0,3.75665,4.160817, 12.007411\C,0,3.056736,11.889842,5.551107\C,0,1.437526,12.296472,4.284 379\C,0,-0.094899,10.449897,5.110041\C,0,-0.041469,9.199824,4.173577\C ,0,-1.346385,8.339973,4.380905\C,0,-1.371989,7.107309,3.453101\C,0,-1. 471227,7.890893,5.818134\C,0,-2.19023,7.271355,8.072506\C,0,-0.87023,7 .017371,7.791665\C,0,2.973525,4.646152,11.295504\C,0,0.117738,6.414246 ,8.703736\C,0,-0.128317,6.320488,10.085758\C,0,0.800709,5.740038,10.93 7697\C,0,2.010164,5.242758,10.420204\C,0,2.271095,5.336849,9.042604\C, 0,1.332294,5.916723,8.199102\C,0,0.081073,9.646474,2.713327\C,0,1.1945 45,9.281766,1.947822\C,0,1.299027,9.705057,0.628938\C,0,0.33131,10.489 81,0.015537\C,0,-0.784092,10.861229,0.765552\C,0,-0.885962,10.438025,2 .083606\H,0,4.022876,11.955261,6.032973\H,0,0.759078,12.704004,3.54876 4\H,0,0.927971,7.982052,5.324785\H,0,-2.204338,8.973893,4.145443\H,0,- 2.740781,7.067233,8.978702\H,0,-1.046123,6.717765,10.504936\H,0,0.6004 8,5.676163,12.001393\H,0,3.202779,4.953769,8.641159\H,0,1.532303,5.980 706,7.136349\H,0,1.971001,8.669705,2.386645\H,0,0.448698,10.799499,-1. 016377\H,0,-1.573084,11.47227,0.342316\H,0,-0.93522,11.08992,4.839641\ H,0,-0.222627,10.126286,6.14315\H,0,-0.493197,6.482257,3.626119\H,0,-2 .267541,6.510218,3.643089\H,0,-1.382182,7.413206,2.404551\\Version=ES6 4L-G09RevD.01\HF=-1795.8715393\RMSD=9.334e-09\PG=C01 [X(C22H17F2N5O1S1 )]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 1 days 18 hours 57 minutes 46.8 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 4 13:49:23 2024.