Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-5689.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= 5691. 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 %chk=Isavuconazole_GALJUC_2113413_opt_methanol_UV.chk ---------------------------------------------------------------------- # B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=met hanol) ---------------------------------------------------------------------- 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=3,74=-5/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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_methanol_UV -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97714 7.98196 6.70961 F -1.99032 10.82454 2.78544 F 2.38824 9.33676 -0.08354 O 1.10467 8.42707 4.47054 N 1.12087 11.24734 5.07547 N 2.16535 10.97311 5.90528 N 2.66096 12.73175 4.55766 N -0.49052 7.36951 6.50539 N 3.75687 4.16193 12.00781 C 3.0567 11.8882 5.55336 C 1.4392 12.29504 4.28459 C -0.09511 10.44975 5.10983 C -0.04166 9.19977 4.17321 C -1.34644 8.33969 4.38056 C -1.3718 7.10706 3.4527 C -1.4712 7.89054 5.81777 C -2.19034 7.27082 8.07209 C -0.87022 7.01729 7.79142 C 2.97379 4.64713 11.29578 C 0.11786 6.41453 8.70364 C -0.12793 6.32154 10.08574 C 0.80115 5.74133 10.93779 C 2.0104 5.24355 10.42034 C 2.27107 5.33695 9.04266 C 1.33223 5.91658 8.19903 C 0.08062 9.64667 2.71301 C 1.19413 9.28233 1.94738 C 1.29845 9.70588 0.62856 C 0.33052 10.49057 0.01539 C -0.78491 10.86163 0.76554 C -0.88661 10.43815 2.08351 H 4.02235 11.95334 6.03623 H 0.76185 12.70247 3.5479 H 0.92868 7.98276 5.32446 H -2.20451 8.97348 4.14514 H -2.74091 7.06642 8.9782 H -1.04555 6.71931 10.50488 H 0.60117 5.67804 12.00157 H 3.20263 4.95353 8.64127 H 1.53205 5.98007 7.13621 H 1.97076 8.67043 2.3861 H 0.44783 10.80047 -1.01647 H -1.57406 11.4726 0.34249 H -0.9351 11.09007 4.83908 H -0.22341 10.12605 6.14284 H -0.4928 6.48228 3.62565 H -2.26717 6.50969 3.64268 H -1.38208 7.41301 2.40417 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977139 7.981963 6.709605 2 9 0 -1.990321 10.824539 2.785440 3 9 0 2.388237 9.336760 -0.083542 4 8 0 1.104674 8.427068 4.470541 5 7 0 1.120868 11.247343 5.075473 6 7 0 2.165351 10.973107 5.905277 7 7 0 2.660959 12.731747 4.557661 8 7 0 -0.490516 7.369509 6.505388 9 7 0 3.756868 4.161935 12.007808 10 6 0 3.056699 11.888201 5.553364 11 6 0 1.439201 12.295044 4.284593 12 6 0 -0.095106 10.449746 5.109826 13 6 0 -0.041660 9.199774 4.173207 14 6 0 -1.346435 8.339692 4.380557 15 6 0 -1.371795 7.107061 3.452703 16 6 0 -1.471199 7.890544 5.817767 17 6 0 -2.190337 7.270820 8.072087 18 6 0 -0.870218 7.017291 7.791423 19 6 0 2.973788 4.647131 11.295780 20 6 0 0.117856 6.414530 8.703636 21 6 0 -0.127930 6.321543 10.085743 22 6 0 0.801151 5.741332 10.937793 23 6 0 2.010399 5.243546 10.420341 24 6 0 2.271071 5.336953 9.042660 25 6 0 1.332228 5.916583 8.199028 26 6 0 0.080624 9.646669 2.713008 27 6 0 1.194125 9.282331 1.947378 28 6 0 1.298451 9.705876 0.628555 29 6 0 0.330523 10.490569 0.015391 30 6 0 -0.784907 10.861634 0.765539 31 6 0 -0.886609 10.438147 2.083509 32 1 0 4.022351 11.953336 6.036228 33 1 0 0.761854 12.702470 3.547904 34 1 0 0.928677 7.982757 5.324462 35 1 0 -2.204514 8.973479 4.145140 36 1 0 -2.740909 7.066416 8.978204 37 1 0 -1.045551 6.719313 10.504885 38 1 0 0.601171 5.678038 12.001573 39 1 0 3.202635 4.953529 8.641265 40 1 0 1.532048 5.980070 7.136208 41 1 0 1.970760 8.670428 2.386104 42 1 0 0.447832 10.800472 -1.016467 43 1 0 -1.574059 11.472603 0.342489 44 1 0 -0.935099 11.090074 4.839081 45 1 0 -0.223412 10.126048 6.142840 46 1 0 -0.492803 6.482282 3.625653 47 1 0 -2.267172 6.509692 3.642680 48 1 0 -1.382079 7.413014 2.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945010 0.000000 3 F 8.761825 5.442087 0.000000 4 O 4.676828 4.262209 4.818168 0.000000 5 N 5.488785 3.886195 5.645528 2.884468 0.000000 6 N 6.003257 5.198564 6.212348 3.108990 1.361883 7 N 7.679809 5.330349 5.756829 4.578196 2.200787 8 N 2.569066 5.293832 7.454616 2.793504 4.436081 9 N 9.381387 12.746472 13.223188 9.057366 10.257133 10 C 7.280301 5.853648 6.223456 4.118537 2.094402 11 C 6.632300 4.021376 5.360291 3.886865 1.350742 12 C 4.117689 3.022429 5.863173 2.437085 1.454625 13 C 4.066130 2.891892 4.903374 1.414059 2.521526 14 C 2.865594 3.022160 5.905091 2.454316 3.876200 15 C 3.734969 3.827200 5.622671 2.985182 5.097910 16 C 1.752595 4.251214 7.198072 2.956010 4.305567 17 C 1.726598 6.373191 9.578399 5.016487 5.979675 18 C 2.557350 6.388242 8.832471 4.112898 5.406861 19 C 8.219954 11.628785 12.321707 8.022805 9.256799 20 C 4.001500 7.675782 9.534598 4.789907 6.125821 21 C 4.719459 8.777237 10.901238 6.122340 7.136232 22 C 6.097006 10.004607 11.701101 7.009326 8.048924 23 C 6.792939 10.268639 11.279571 6.808470 8.087302 24 C 6.323206 9.350180 9.964926 5.640351 7.210704 25 C 5.005479 8.027098 9.022956 4.500659 6.182093 26 C 5.300372 2.383577 3.638930 2.371714 3.037352 27 C 6.462910 3.636131 2.356587 2.665676 3.694809 28 C 7.630971 4.088958 1.353131 4.053857 4.709855 29 C 7.876943 3.629191 2.361197 4.970484 5.177044 30 C 6.959189 2.352530 3.621467 4.819198 4.728243 31 C 5.639496 1.363886 4.078453 3.702373 3.692778 32 H 8.075772 6.927772 6.853348 4.837229 3.136890 33 H 6.801442 3.417959 5.211576 4.387237 2.140036 34 H 4.144155 4.800303 5.762825 0.978554 3.279703 35 H 2.855965 2.306748 6.253566 3.369744 4.134506 36 H 2.457758 7.282664 10.657291 6.079384 6.901071 37 H 4.441787 8.794049 11.434890 6.629721 7.394251 38 H 6.790972 10.869195 12.752641 8.032878 8.902702 39 H 7.147890 9.783979 9.797868 5.819094 7.527332 40 H 4.952003 7.403050 8.007822 3.643656 5.670967 41 H 6.606690 4.526569 2.591802 2.270288 3.820407 42 H 8.908794 4.516599 2.603454 6.014295 6.145275 43 H 7.395496 2.561498 4.521407 5.787202 5.451102 44 H 4.162829 2.324101 6.192809 3.374625 2.075479 45 H 3.535723 3.857718 6.797905 2.728906 2.050284 46 H 4.234587 4.669445 5.496050 2.654800 5.235620 47 H 3.475293 4.407881 6.599233 3.966236 5.998087 48 H 4.626521 3.486234 4.909663 3.388531 5.301197 6 7 8 9 10 6 N 0.000000 7 N 2.270355 0.000000 8 N 4.516601 6.517594 0.000000 9 N 9.282558 11.408216 7.655418 0.000000 10 C 1.325044 1.363673 5.823029 10.091842 0.000000 11 C 2.213917 1.325884 5.737302 11.452820 2.095615 12 C 2.452818 3.620540 3.404674 10.097348 3.492815 13 C 3.318987 4.463943 2.998401 10.059305 4.328083 14 C 4.646750 5.948169 2.487722 10.083269 5.775377 15 C 5.785571 7.008647 3.188168 10.400326 6.847163 16 C 4.768055 6.488439 1.306154 8.919183 6.045910 17 C 6.113429 8.106046 2.313801 7.779737 7.429371 18 C 5.331107 7.455296 1.386404 6.880471 6.644949 19 C 8.350393 10.529061 6.508502 1.164308 9.242040 20 C 5.727449 7.972685 2.472730 5.406861 6.965780 21 C 6.661267 8.912256 3.748152 4.842509 7.853152 22 C 7.386388 9.645251 4.895465 3.517910 8.477238 23 C 7.296416 9.532439 5.108929 2.596168 8.302629 24 C 6.451401 8.657379 4.265606 3.518574 7.463997 25 C 5.614608 7.840379 2.881285 4.844014 6.755262 26 C 4.036844 4.424769 4.460247 11.401333 4.684988 27 C 4.412139 4.567674 5.222294 11.575766 4.823160 28 C 5.495560 5.142976 6.572380 12.894437 5.666368 29 C 6.187907 5.575485 7.248116 13.986047 6.328867 30 C 5.927340 5.454494 6.725137 13.852881 6.223748 31 C 4.920016 4.895638 5.396892 12.627131 5.449058 32 H 2.103912 2.155336 6.449616 9.820192 1.081612 33 H 3.243102 2.151062 6.225401 12.388738 3.154555 34 H 3.287689 5.112895 1.945448 8.201491 4.453467 35 H 5.117843 6.161784 3.328856 10.977731 6.177302 36 H 6.984018 8.989847 3.357224 7.735348 8.281992 37 H 7.039961 9.233475 4.089840 5.644660 8.250056 38 H 8.224916 10.459893 5.853281 3.501004 9.283057 39 H 6.693049 8.801699 4.902886 3.502486 7.592503 40 H 5.181378 7.314950 2.533622 5.655787 6.303647 41 H 4.210080 4.656860 4.971798 10.774687 4.643798 42 H 7.133738 6.300687 8.320475 14.988383 7.152064 43 H 6.721406 6.106431 7.482698 14.762937 6.983542 44 H 3.280739 3.963070 4.100834 11.018362 4.132996 45 H 2.545611 4.197863 2.793079 9.263429 3.769853 46 H 5.694732 7.061917 3.013312 9.680095 6.748259 47 H 6.684959 7.989846 3.477196 10.572435 7.805298 48 H 6.125053 7.019445 4.197234 11.366977 7.046097 11 12 13 14 15 11 C 0.000000 12 C 2.537761 0.000000 13 C 3.433082 1.562863 0.000000 14 C 4.838779 2.559294 1.576443 0.000000 15 C 5.958935 3.943290 2.582215 1.543028 0.000000 16 C 5.497333 2.990707 2.542094 1.510918 2.493442 17 C 7.263710 4.823956 4.851695 3.934724 4.694202 18 C 6.744327 4.424196 4.305953 3.689110 4.368539 19 C 10.488197 9.019672 8.974995 8.950958 9.297806 20 C 7.473576 5.407753 5.320509 4.953727 5.501905 21 C 8.473013 6.465515 6.576453 6.173073 6.794222 22 C 9.360733 7.545703 7.644003 7.372987 7.912868 23 C 9.364683 7.729116 7.673941 7.571885 7.966172 24 C 8.470315 6.870708 6.631869 6.621027 6.902997 25 C 7.484585 5.668335 5.373467 5.256179 5.590758 26 C 3.365932 2.533880 1.531943 2.554487 3.017661 27 C 3.820874 3.609162 2.547213 3.641891 3.685342 28 C 4.482211 4.751540 3.823166 4.789509 4.675453 29 C 4.765646 5.112347 4.369451 5.147148 5.114795 30 C 4.402847 4.417953 3.863469 4.443406 4.654257 31 C 3.701652 3.128131 2.571837 3.145057 3.634038 32 H 3.139690 4.480229 5.250632 6.680085 7.697908 33 H 1.080512 2.872063 3.647673 4.916505 5.989167 34 H 4.465174 2.679596 1.935994 2.488874 3.092329 35 H 4.932433 2.749470 2.174841 1.092432 2.157871 36 H 8.175687 5.780272 5.909751 4.970327 5.692740 37 H 8.715205 6.627680 6.873909 6.342204 7.070365 38 H 10.199943 8.411312 8.608087 8.304063 8.889200 39 H 8.717117 7.318098 6.965600 7.093220 7.244604 40 H 6.929591 5.170286 4.649992 4.631101 4.823963 41 H 4.126095 3.853886 2.742951 3.884715 3.841149 42 H 5.596230 6.160297 5.452940 6.196991 6.076661 43 H 5.029546 5.095198 4.710456 5.115949 5.363982 44 H 2.719689 1.090372 2.194278 2.818518 4.239946 45 H 3.304831 1.090120 2.184141 2.749162 4.203558 46 H 6.160766 4.254610 2.808578 2.179114 1.092194 47 H 6.900692 4.732274 3.531417 2.177411 1.092996 48 H 5.943890 4.265984 2.849338 2.183143 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446053 0.000000 18 C 2.240327 1.373231 0.000000 19 C 7.764423 6.629037 5.716166 0.000000 20 C 3.609980 2.541622 1.473684 4.242553 0.000000 21 C 4.741493 3.034709 2.509773 3.726728 1.406868 22 C 5.999779 4.415949 3.784335 2.458817 2.431367 23 C 6.349158 5.222099 4.284313 1.431860 2.810694 24 C 5.561056 4.958429 3.775821 2.458905 2.431552 25 C 4.174462 3.776048 2.495690 3.727747 1.406158 26 C 3.889943 6.286625 5.797243 10.345519 6.807036 27 C 4.901116 7.280990 6.598847 10.585126 7.418198 28 C 6.155836 8.573640 7.952251 11.924233 8.799642 29 C 6.608623 9.035036 8.600704 12.976124 9.599215 30 C 5.901134 8.261648 8.009326 12.791943 9.143582 31 C 4.558148 6.898894 6.654533 11.545755 7.811820 32 H 6.836161 8.041652 7.168157 9.063278 7.282755 33 H 5.770046 7.660710 7.279586 11.393451 8.156868 34 H 2.451787 4.217173 3.202194 7.139014 3.812556 35 H 2.123248 4.280206 4.347689 9.831773 5.720272 36 H 3.504242 1.079796 2.215930 6.624338 2.944975 37 H 4.849952 2.744668 2.735399 4.590701 2.165850 38 H 6.886897 5.076449 4.656603 2.681459 3.413562 39 H 6.200236 5.897283 4.644295 2.681921 3.413836 40 H 3.795746 4.049451 2.697409 4.599715 2.155348 41 H 4.922562 7.183595 6.326254 9.827274 6.959421 42 H 7.671839 10.100505 9.676189 13.994123 10.668916 43 H 6.543730 8.819380 8.708146 13.683734 9.917432 44 H 3.388543 5.158939 5.030715 9.923703 6.156640 45 H 2.580721 3.967759 3.577786 8.172724 4.522113 46 H 2.783132 4.824333 4.216908 8.614864 5.115018 47 H 2.696540 4.494982 4.406950 9.460800 5.595596 48 H 3.447989 5.727023 5.425966 10.280293 6.552103 21 22 23 24 25 21 C 0.000000 22 C 1.387741 0.000000 23 C 2.417950 1.406353 0.000000 24 C 2.795111 2.432225 1.405233 0.000000 25 C 2.419865 2.795280 2.418083 1.388925 0.000000 26 C 8.090561 9.133340 9.083750 7.964685 6.751035 27 C 8.760541 9.670608 9.421740 8.189557 7.101441 28 C 10.145279 11.056460 10.784170 9.530511 8.465928 29 C 10.908847 11.919547 11.773539 10.574359 9.428503 30 C 10.387986 11.498166 11.514853 10.410179 9.175650 31 C 9.030934 10.164003 10.241060 9.188194 7.922585 32 H 8.083347 8.543446 8.263757 7.475436 6.953909 33 H 9.178850 10.152312 10.218845 9.312407 8.246608 34 H 5.152266 6.045638 5.885693 4.756816 3.563013 35 H 6.829036 8.100675 8.429474 7.565771 6.187662 36 H 2.934133 4.259346 5.289380 5.302371 4.303449 37 H 1.084403 2.134049 3.394682 3.879304 3.408106 38 H 2.148509 1.084263 2.162175 3.414685 3.879523 39 H 3.879516 3.414938 2.161168 1.084409 2.149760 40 H 3.401748 3.878563 3.399532 2.143435 1.083303 41 H 8.319026 9.114767 8.734647 7.450636 6.463859 42 H 11.985465 12.985533 12.810996 11.591388 10.467085 43 H 11.115561 12.278011 12.377907 11.319196 10.051919 44 H 7.135676 8.295655 8.602808 7.813322 6.572292 45 H 5.479951 6.577768 6.864820 6.129179 4.936347 46 H 6.472382 7.462621 7.346310 6.188275 4.956462 47 H 6.791525 7.951331 8.114027 7.150577 5.836760 48 H 7.859439 8.965699 8.970759 7.856532 6.571694 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414861 1.389089 0.000000 29 C 2.837561 2.436847 1.388740 0.000000 30 C 2.453145 2.794192 2.386404 1.394487 0.000000 31 C 1.399373 2.384092 2.725362 2.400265 1.388067 32 H 5.648160 5.643742 6.458609 7.212472 7.216766 33 H 3.240223 3.800775 4.217832 4.190131 3.677323 34 H 3.210528 3.628230 5.015717 5.901961 5.657569 35 H 2.779576 4.059100 5.017324 5.077677 4.123362 36 H 7.339716 8.356272 9.643641 10.074251 9.256214 37 H 8.399466 9.209568 10.580917 11.231449 10.586861 38 H 10.114269 10.697166 12.085331 12.919066 12.451479 39 H 8.180266 8.220752 9.508640 10.644883 10.622300 40 H 5.925815 6.159795 7.502383 8.514358 8.353644 41 H 2.152331 1.081697 2.147820 3.409336 3.875734 42 H 3.921108 3.412636 2.151230 1.083758 2.167702 43 H 3.419265 3.877603 3.384446 2.167675 1.083981 44 H 2.763204 4.020383 4.963192 5.022867 4.082706 45 H 3.476491 4.508123 5.735848 6.163226 5.456348 46 H 3.342916 3.674589 4.752131 5.456943 5.238731 47 H 4.027041 4.747858 5.658110 5.979350 5.423509 48 H 2.687768 3.215561 3.949084 4.255656 3.864544 31 32 33 34 35 31 C 0.000000 32 H 6.482104 0.000000 33 H 3.160545 4.169388 0.000000 34 H 4.452862 5.083594 5.045759 0.000000 35 H 2.851745 7.157486 4.802229 3.491306 0.000000 36 H 7.895810 8.847536 8.574533 5.258838 5.223324 37 H 9.207310 8.546784 9.352244 5.686005 6.846226 38 H 11.101357 9.309628 10.992406 7.071266 8.969690 39 H 9.476662 7.513684 9.588839 5.034708 8.100148 40 H 7.159198 6.564409 7.658968 2.767171 5.645253 41 H 3.373567 5.320706 4.366760 3.192613 4.540811 42 H 3.394387 7.990419 4.954764 6.955437 6.083998 43 H 2.138653 7.998098 4.152559 6.577444 4.593827 44 H 2.832055 5.172494 2.673314 3.655773 2.563775 45 H 4.124973 4.623511 3.787135 2.567245 3.040392 46 H 4.264054 7.491990 6.345939 2.675441 3.066901 47 H 4.446316 8.655659 6.894525 3.900226 2.515281 48 H 3.082165 7.938151 5.820904 3.767268 2.478393 36 37 38 39 40 36 H 0.000000 37 H 2.307699 0.000000 38 H 4.715703 2.456832 0.000000 39 H 6.316924 4.963684 4.310939 0.000000 40 H 4.778207 4.305634 4.962815 2.471810 0.000000 41 H 8.260052 8.878040 10.163042 7.379695 5.476676 42 H 11.135739 12.313716 13.990433 11.620993 9.532991 43 H 9.764814 11.231535 13.200108 11.583817 9.272024 44 H 6.048398 7.156611 9.107774 8.320735 6.121744 45 H 4.872210 5.595462 7.401992 6.688414 4.610591 46 H 5.834809 6.905472 8.485259 6.414804 4.083655 47 H 5.385368 6.973246 8.876381 7.571412 5.188382 48 H 6.721941 8.137326 9.952567 8.122194 5.739134 41 42 43 44 45 41 H 0.000000 42 H 4.293470 0.000000 43 H 4.959263 2.527165 0.000000 44 H 4.507305 6.023604 4.557844 0.000000 45 H 4.587623 7.222264 6.105860 1.770772 0.000000 46 H 3.520456 6.409433 6.070551 4.785371 4.436872 47 H 4.920145 6.891276 6.000179 4.917895 4.848277 48 H 3.580914 5.150165 4.557153 4.432760 4.762428 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774570 1.770110 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): 0.2268812 0.0712151 0.0648095 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 3103.0314674412 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.35D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.32D-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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3667 731. Error on total polarization charges = 0.02272 SCF Done: E(RB3LYP) = -1795.87126375 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.11611195D+03 Would need an additional 485780300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3667 731. 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 11 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 -1.7625 1.1094 -1.5648 6.7856 0.6722 2 -0.3699 0.2185 -0.2751 0.2603 0.0286 3 -0.0949 -0.2638 0.7359 0.6201 0.0684 4 -0.0501 -0.3605 0.5792 0.4679 0.0546 5 0.2380 -0.2458 0.4099 0.2850 0.0337 6 0.1641 -0.3070 0.7110 0.6268 0.0769 7 0.1445 -0.0682 -0.0220 0.0260 0.0032 8 -0.1662 0.1790 -0.1110 0.0720 0.0090 9 -0.3719 0.2507 -0.1406 0.2209 0.0278 10 0.0959 -0.1489 -0.0745 0.0369 0.0047 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2620 -0.1644 0.2321 0.1495 0.6709 2 0.0611 -0.0358 0.0454 0.0071 0.0286 3 0.0162 0.0437 -0.1216 0.0170 0.0684 4 0.0096 0.0633 -0.1022 0.0145 0.0554 5 -0.0422 0.0436 -0.0730 0.0090 0.0338 6 -0.0306 0.0566 -0.1317 0.0215 0.0779 7 -0.0263 0.0123 0.0045 0.0009 0.0031 8 0.0311 -0.0340 0.0212 0.0026 0.0092 9 0.0701 -0.0478 0.0264 0.0079 0.0279 10 -0.0187 0.0279 0.0148 0.0013 0.0047 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.4918 4.2911 -3.0907 2 1.0571 0.8628 -0.7892 3 -2.3906 -0.4486 -0.4285 4 -2.4974 -0.6809 -0.4107 5 -1.5936 -0.8215 0.4806 6 -2.4720 -0.2488 0.5691 7 -0.1681 -0.8675 0.1652 8 0.6703 0.4268 -0.5286 9 1.3307 1.3967 -0.5790 10 -0.2600 -0.8726 0.0332 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0595 -4.0442 7.5934 2.9139 4.7429 0.0882 2 0.0154 -0.8727 1.4907 0.6856 1.1050 -0.0426 3 -0.2799 1.3032 -2.9934 0.3915 0.1263 -1.1621 4 -0.6831 1.8955 -1.3069 0.4858 0.0441 -0.9879 5 -0.1474 1.1357 -2.0638 -0.3808 -0.8381 -0.2905 6 -0.0452 1.8104 -2.1706 -0.5243 -0.3471 -1.7922 7 -0.1718 0.0563 -1.0555 0.0346 -0.7865 0.9671 8 0.1389 -1.1587 -0.0495 0.4154 0.2228 0.1771 9 0.2834 -1.1877 0.5864 0.7658 1.2543 -0.4071 10 0.0169 0.7052 -0.0325 0.0104 -0.5761 0.8607 <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 79.0401 161.4256 -166.0238 24.8140 89.70 2 8.5329 -10.6647 -7.1173 -3.0830 90.93 3 -44.0409 89.9617 -72.7261 -8.9351 91.12 4 -108.2574 117.4867 -110.7784 -33.8497 94.56 5 -13.0720 32.9685 -34.7668 -4.9567 91.21 6 -0.6314 -25.7868 -24.8713 -17.0965 92.05 7 -0.1654 -39.0689 18.2584 -6.9920 101.98 8 -17.6064 11.9744 -12.6831 -6.1050 95.75 9 -3.4988 54.7518 -8.9878 14.0884 86.39 10 -14.0967 -20.0948 -36.0488 -23.4135 124.64 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 6844.8256 -3366.3868 -3420.0929 19.4486 2 276.5462 -133.3373 -153.5061 -3.4324 3 -160.3534 -83.7048 222.9911 -7.0224 4 -88.5016 -173.5482 168.2289 -31.2736 5 268.1693 -142.7761 -139.3143 -4.6404 6 286.8589 -54.0155 -286.1619 -17.7728 7 17.1749 -41.8270 2.5685 -7.3612 8 78.7845 -54.0135 -41.4902 -5.5731 9 349.9722 -247.6351 -57.5531 14.9280 10 17.6430 -91.8849 1.7508 -24.1637 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.4617 -0.1824 -0.3632 1.0073 0.6715 2 -0.0226 -0.0078 -0.0125 0.0429 0.0286 3 -0.0015 -0.0115 -0.0895 0.1025 0.0684 4 -0.0005 -0.0228 -0.0592 0.0825 0.0550 5 -0.0100 -0.0107 -0.0299 0.0507 0.0338 6 -0.0050 -0.0174 -0.0936 0.1160 0.0774 7 -0.0038 -0.0008 -0.0001 0.0047 0.0032 8 -0.0052 -0.0061 -0.0024 0.0136 0.0091 9 -0.0261 -0.0120 -0.0037 0.0418 0.0279 10 -0.0018 -0.0042 -0.0011 0.0071 0.0047 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.0432 eV 306.65 nm f=0.6722 =0.000 113 -> 114 0.69850 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.72267859 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 4.4827 eV 276.59 nm f=0.0286 =0.000 112 -> 114 0.68304 113 -> 115 0.10992 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.4990 eV 275.58 nm f=0.0684 =0.000 109 -> 114 0.36190 112 -> 114 -0.15796 113 -> 115 0.52394 113 -> 116 -0.14890 113 -> 117 0.18460 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7604 eV 260.45 nm f=0.0546 =0.000 109 -> 114 -0.39112 113 -> 115 0.42510 113 -> 116 0.13203 113 -> 117 -0.33100 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8301 eV 256.69 nm f=0.0337 =0.000 111 -> 114 0.69698 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0059 eV 247.67 nm f=0.0769 =0.000 110 -> 114 0.38754 110 -> 118 0.16535 112 -> 115 -0.30488 112 -> 116 -0.28358 113 -> 116 0.30334 113 -> 117 0.11375 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.0277 eV 246.60 nm f=0.0032 =0.000 107 -> 114 0.12925 110 -> 114 0.54113 110 -> 118 -0.13098 112 -> 115 0.16939 112 -> 116 0.23702 113 -> 116 -0.24648 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.0969 eV 243.25 nm f=0.0090 =0.000 110 -> 118 -0.10607 112 -> 115 0.37696 112 -> 116 0.18294 113 -> 116 0.52665 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.1395 eV 241.24 nm f=0.0278 =0.000 103 -> 114 -0.12147 106 -> 114 -0.27705 107 -> 114 0.52365 107 -> 115 0.11353 109 -> 114 0.14858 110 -> 114 -0.18758 113 -> 117 -0.16064 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.2114 eV 237.91 nm f=0.0047 =0.000 108 -> 114 0.14556 109 -> 114 -0.10295 110 -> 118 -0.14030 111 -> 115 0.12880 112 -> 115 -0.38336 112 -> 116 0.41077 112 -> 117 0.14182 113 -> 117 0.19802 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90345 -24.70953 -24.70380 -19.13378 -14.41261 Alpha occ. eigenvalues -- -14.35005 -14.33909 -14.32971 -14.31956 -10.27635 Alpha occ. eigenvalues -- -10.27312 -10.27072 -10.26179 -10.24827 -10.23484 Alpha occ. eigenvalues -- -10.23175 -10.23115 -10.23012 -10.22834 -10.22078 Alpha occ. eigenvalues -- -10.21762 -10.21401 -10.21292 -10.20706 -10.20670 Alpha occ. eigenvalues -- -10.20190 -10.20023 -10.19961 -10.19754 -10.19710 Alpha occ. eigenvalues -- -10.17235 -7.98848 -5.95120 -5.94761 -5.94497 Alpha occ. eigenvalues -- -1.24550 -1.24147 -1.09119 -1.04873 -0.98986 Alpha occ. eigenvalues -- -0.92760 -0.91854 -0.89031 -0.88972 -0.85746 Alpha occ. eigenvalues -- -0.83496 -0.82019 -0.81106 -0.78818 -0.77669 Alpha occ. eigenvalues -- -0.76986 -0.75258 -0.74122 -0.68617 -0.67200 Alpha occ. eigenvalues -- -0.65600 -0.64723 -0.63925 -0.63865 -0.61972 Alpha occ. eigenvalues -- -0.60850 -0.60214 -0.57379 -0.57213 -0.55877 Alpha occ. eigenvalues -- -0.55265 -0.54869 -0.53408 -0.52889 -0.51016 Alpha occ. eigenvalues -- -0.50219 -0.49409 -0.49183 -0.48428 -0.48235 Alpha occ. eigenvalues -- -0.47391 -0.47067 -0.46175 -0.45640 -0.45414 Alpha occ. eigenvalues -- -0.44772 -0.44507 -0.44373 -0.43988 -0.43532 Alpha occ. eigenvalues -- -0.42920 -0.41906 -0.41500 -0.41397 -0.40277 Alpha occ. eigenvalues -- -0.39628 -0.39176 -0.38952 -0.38378 -0.37991 Alpha occ. eigenvalues -- -0.37510 -0.37234 -0.36551 -0.36380 -0.35454 Alpha occ. eigenvalues -- -0.35079 -0.34893 -0.31453 -0.31004 -0.30400 Alpha occ. eigenvalues -- -0.30020 -0.29890 -0.29688 -0.28356 -0.27981 Alpha occ. eigenvalues -- -0.27464 -0.25924 -0.24371 Alpha virt. eigenvalues -- -0.08176 -0.05188 -0.04209 -0.03438 -0.02424 Alpha virt. eigenvalues -- -0.01802 -0.01418 -0.00900 -0.00080 0.00358 Alpha virt. eigenvalues -- 0.00674 0.00751 0.00917 0.00922 0.01355 Alpha virt. eigenvalues -- 0.02083 0.02184 0.02344 0.02540 0.02705 Alpha virt. eigenvalues -- 0.02952 0.03417 0.04011 0.04192 0.04459 Alpha virt. eigenvalues -- 0.04972 0.05108 0.05358 0.05466 0.06059 Alpha virt. eigenvalues -- 0.06154 0.06321 0.06890 0.07065 0.07225 Alpha virt. eigenvalues -- 0.07627 0.07856 0.08089 0.08266 0.08714 Alpha virt. eigenvalues -- 0.08983 0.09157 0.09684 0.09797 0.09927 Alpha virt. eigenvalues -- 0.10199 0.10333 0.10493 0.10696 0.10879 Alpha virt. eigenvalues -- 0.11078 0.11465 0.11605 0.11799 0.12030 Alpha virt. eigenvalues -- 0.12057 0.12345 0.12420 0.12548 0.12723 Alpha virt. eigenvalues -- 0.12801 0.13099 0.13154 0.13246 0.13476 Alpha virt. eigenvalues -- 0.13790 0.13967 0.14162 0.14329 0.14651 Alpha virt. eigenvalues -- 0.14814 0.14927 0.15229 0.15363 0.15556 Alpha virt. eigenvalues -- 0.15779 0.15977 0.16024 0.16368 0.16688 Alpha virt. eigenvalues -- 0.16960 0.17030 0.17121 0.17445 0.17768 Alpha virt. eigenvalues -- 0.17929 0.18229 0.18421 0.18508 0.18723 Alpha virt. eigenvalues -- 0.18807 0.19147 0.19506 0.19565 0.19954 Alpha virt. eigenvalues -- 0.20296 0.20373 0.20488 0.20823 0.20937 Alpha virt. eigenvalues -- 0.21512 0.21580 0.22013 0.22151 0.22251 Alpha virt. eigenvalues -- 0.22648 0.22687 0.22933 0.23223 0.23350 Alpha virt. eigenvalues -- 0.23777 0.24047 0.24143 0.24358 0.24523 Alpha virt. eigenvalues -- 0.24567 0.24805 0.25059 0.25107 0.25687 Alpha virt. eigenvalues -- 0.25794 0.25831 0.25920 0.26268 0.26366 Alpha virt. eigenvalues -- 0.26679 0.26794 0.27089 0.27138 0.27315 Alpha virt. eigenvalues -- 0.27576 0.27659 0.27888 0.28263 0.28346 Alpha virt. eigenvalues -- 0.28586 0.28957 0.29022 0.29153 0.29512 Alpha virt. eigenvalues -- 0.29831 0.29995 0.30155 0.30641 0.30784 Alpha virt. eigenvalues -- 0.30944 0.31248 0.31340 0.31675 0.32093 Alpha virt. eigenvalues -- 0.32420 0.32842 0.33107 0.33133 0.33310 Alpha virt. eigenvalues -- 0.33478 0.33919 0.34124 0.34507 0.34667 Alpha virt. eigenvalues -- 0.35162 0.35220 0.35692 0.35799 0.36190 Alpha virt. eigenvalues -- 0.36725 0.37323 0.37392 0.37836 0.37995 Alpha virt. eigenvalues -- 0.38289 0.38438 0.38893 0.39237 0.39665 Alpha virt. eigenvalues -- 0.39759 0.40032 0.40479 0.40766 0.40864 Alpha virt. eigenvalues -- 0.41004 0.41159 0.41581 0.41961 0.42251 Alpha virt. eigenvalues -- 0.42862 0.43031 0.43292 0.43643 0.44129 Alpha virt. eigenvalues -- 0.44376 0.44514 0.44792 0.45293 0.45624 Alpha virt. eigenvalues -- 0.45860 0.46143 0.46501 0.46605 0.47057 Alpha virt. eigenvalues -- 0.47273 0.47428 0.47852 0.48288 0.48475 Alpha virt. eigenvalues -- 0.48975 0.49032 0.49341 0.49908 0.50473 Alpha virt. eigenvalues -- 0.50640 0.50878 0.50973 0.51131 0.51841 Alpha virt. eigenvalues -- 0.52449 0.52801 0.52993 0.53527 0.54083 Alpha virt. eigenvalues -- 0.54433 0.54687 0.54940 0.55343 0.55597 Alpha virt. eigenvalues -- 0.55720 0.55919 0.56912 0.57016 0.57298 Alpha virt. eigenvalues -- 0.57589 0.58537 0.58623 0.58770 0.59128 Alpha virt. eigenvalues -- 0.59348 0.59695 0.59864 0.60396 0.60821 Alpha virt. eigenvalues -- 0.61120 0.61319 0.61724 0.62125 0.62507 Alpha virt. eigenvalues -- 0.62786 0.62952 0.63574 0.63938 0.63979 Alpha virt. eigenvalues -- 0.64334 0.64798 0.65082 0.65389 0.65798 Alpha virt. eigenvalues -- 0.66105 0.66219 0.66549 0.66796 0.67144 Alpha virt. eigenvalues -- 0.67467 0.67935 0.68224 0.68451 0.68724 Alpha virt. eigenvalues -- 0.68901 0.69594 0.69811 0.70123 0.70825 Alpha virt. eigenvalues -- 0.71058 0.71721 0.71832 0.72282 0.72804 Alpha virt. eigenvalues -- 0.72974 0.73107 0.73215 0.73589 0.73816 Alpha virt. eigenvalues -- 0.74153 0.74294 0.74763 0.75185 0.75670 Alpha virt. eigenvalues -- 0.75873 0.76098 0.76579 0.76945 0.77176 Alpha virt. eigenvalues -- 0.77306 0.77568 0.77887 0.78319 0.78529 Alpha virt. eigenvalues -- 0.78827 0.79235 0.79782 0.80303 0.80397 Alpha virt. eigenvalues -- 0.80593 0.81238 0.81398 0.81726 0.81949 Alpha virt. eigenvalues -- 0.82379 0.82526 0.82735 0.83203 0.83380 Alpha virt. eigenvalues -- 0.84025 0.84563 0.84856 0.85100 0.85987 Alpha virt. eigenvalues -- 0.86064 0.86349 0.86840 0.86900 0.87323 Alpha virt. eigenvalues -- 0.87663 0.88012 0.88106 0.88196 0.88766 Alpha virt. eigenvalues -- 0.88966 0.89175 0.89509 0.89751 0.90214 Alpha virt. eigenvalues -- 0.90339 0.90894 0.91396 0.91828 0.92076 Alpha virt. eigenvalues -- 0.92412 0.92684 0.92861 0.93516 0.93623 Alpha virt. eigenvalues -- 0.94068 0.94365 0.94715 0.95230 0.95313 Alpha virt. eigenvalues -- 0.95761 0.96001 0.96615 0.96879 0.97213 Alpha virt. eigenvalues -- 0.97730 0.98045 0.98534 0.98952 0.99139 Alpha virt. eigenvalues -- 0.99421 0.99700 0.99886 1.00724 1.01337 Alpha virt. eigenvalues -- 1.01496 1.01805 1.02048 1.02726 1.03122 Alpha virt. eigenvalues -- 1.03280 1.03984 1.04414 1.04768 1.04969 Alpha virt. eigenvalues -- 1.05634 1.06045 1.06564 1.07057 1.07449 Alpha virt. eigenvalues -- 1.07842 1.08545 1.09047 1.09174 1.09870 Alpha virt. eigenvalues -- 1.10093 1.10615 1.10968 1.11165 1.11691 Alpha virt. eigenvalues -- 1.12465 1.13432 1.14303 1.14595 1.15321 Alpha virt. eigenvalues -- 1.15593 1.16396 1.16595 1.17322 1.17459 Alpha virt. eigenvalues -- 1.17941 1.18316 1.19188 1.19264 1.19738 Alpha virt. eigenvalues -- 1.20271 1.20536 1.21656 1.22054 1.22309 Alpha virt. eigenvalues -- 1.22704 1.23484 1.23995 1.24646 1.24905 Alpha virt. eigenvalues -- 1.25649 1.25962 1.26449 1.26798 1.27395 Alpha virt. eigenvalues -- 1.28401 1.29014 1.29291 1.30015 1.30313 Alpha virt. eigenvalues -- 1.31106 1.31742 1.32304 1.32979 1.33162 Alpha virt. eigenvalues -- 1.33670 1.34326 1.34485 1.35506 1.35904 Alpha virt. eigenvalues -- 1.36290 1.37598 1.37946 1.38574 1.38979 Alpha virt. eigenvalues -- 1.39428 1.40351 1.40790 1.41281 1.41426 Alpha virt. eigenvalues -- 1.41929 1.42776 1.42834 1.43256 1.43531 Alpha virt. eigenvalues -- 1.44281 1.44549 1.44773 1.45434 1.46518 Alpha virt. eigenvalues -- 1.46926 1.47316 1.48056 1.48554 1.49392 Alpha virt. eigenvalues -- 1.49579 1.50651 1.50880 1.51276 1.51851 Alpha virt. eigenvalues -- 1.52211 1.52508 1.53448 1.54909 1.55340 Alpha virt. eigenvalues -- 1.56198 1.56390 1.56559 1.57553 1.58172 Alpha virt. eigenvalues -- 1.59457 1.59869 1.60134 1.61057 1.62606 Alpha virt. eigenvalues -- 1.63213 1.64050 1.65949 1.66357 1.66465 Alpha virt. eigenvalues -- 1.67087 1.67622 1.68015 1.69779 1.70425 Alpha virt. eigenvalues -- 1.70540 1.71939 1.72042 1.72836 1.73196 Alpha virt. eigenvalues -- 1.75201 1.75760 1.76623 1.76656 1.78389 Alpha virt. eigenvalues -- 1.78775 1.79082 1.79398 1.80783 1.81261 Alpha virt. eigenvalues -- 1.82882 1.83496 1.84297 1.84962 1.86114 Alpha virt. eigenvalues -- 1.86377 1.87288 1.87744 1.88291 1.89090 Alpha virt. eigenvalues -- 1.89511 1.90032 1.92070 1.93283 1.94486 Alpha virt. eigenvalues -- 1.95438 1.95952 1.97180 1.98252 1.98713 Alpha virt. eigenvalues -- 1.98866 2.00231 2.01112 2.01664 2.03197 Alpha virt. eigenvalues -- 2.03490 2.04047 2.04928 2.05293 2.05965 Alpha virt. eigenvalues -- 2.06962 2.07414 2.08256 2.09016 2.09624 Alpha virt. eigenvalues -- 2.10509 2.11677 2.13109 2.14359 2.15439 Alpha virt. eigenvalues -- 2.15868 2.16946 2.17445 2.18196 2.18965 Alpha virt. eigenvalues -- 2.20329 2.22623 2.23787 2.24766 2.25786 Alpha virt. eigenvalues -- 2.26856 2.28063 2.29220 2.29430 2.30045 Alpha virt. eigenvalues -- 2.31713 2.33058 2.34378 2.35501 2.35805 Alpha virt. eigenvalues -- 2.36915 2.37887 2.38915 2.40018 2.40675 Alpha virt. eigenvalues -- 2.41928 2.43716 2.44656 2.44723 2.45799 Alpha virt. eigenvalues -- 2.46828 2.47874 2.48833 2.49892 2.51764 Alpha virt. eigenvalues -- 2.52103 2.53119 2.53324 2.54438 2.54721 Alpha virt. eigenvalues -- 2.56300 2.57529 2.59418 2.60044 2.61205 Alpha virt. eigenvalues -- 2.62241 2.63767 2.64908 2.65613 2.66371 Alpha virt. eigenvalues -- 2.67286 2.69707 2.70565 2.72902 2.74666 Alpha virt. eigenvalues -- 2.75694 2.76728 2.79236 2.80647 2.81617 Alpha virt. eigenvalues -- 2.82914 2.83408 2.86822 2.87032 2.87475 Alpha virt. eigenvalues -- 2.87658 2.88196 2.89054 2.89884 2.90480 Alpha virt. eigenvalues -- 2.91806 2.92184 2.92551 2.94088 2.94281 Alpha virt. eigenvalues -- 2.94679 2.95051 2.95560 2.96809 2.97008 Alpha virt. eigenvalues -- 2.99185 3.00084 3.01979 3.02183 3.02690 Alpha virt. eigenvalues -- 3.05583 3.06096 3.07331 3.08179 3.09712 Alpha virt. eigenvalues -- 3.10017 3.10652 3.11970 3.12301 3.13267 Alpha virt. eigenvalues -- 3.13506 3.14648 3.15573 3.16812 3.16998 Alpha virt. eigenvalues -- 3.17061 3.18275 3.19902 3.21079 3.22466 Alpha virt. eigenvalues -- 3.23359 3.24213 3.25889 3.26184 3.27125 Alpha virt. eigenvalues -- 3.27930 3.28804 3.29141 3.30171 3.30303 Alpha virt. eigenvalues -- 3.31378 3.32071 3.32556 3.33934 3.34194 Alpha virt. eigenvalues -- 3.34967 3.35375 3.36055 3.37020 3.38521 Alpha virt. eigenvalues -- 3.38764 3.38895 3.39757 3.40331 3.40970 Alpha virt. eigenvalues -- 3.41554 3.41674 3.42244 3.43004 3.43648 Alpha virt. eigenvalues -- 3.43824 3.44424 3.45037 3.45921 3.46352 Alpha virt. eigenvalues -- 3.46937 3.47152 3.47651 3.48234 3.48727 Alpha virt. eigenvalues -- 3.49366 3.50800 3.51144 3.51591 3.52456 Alpha virt. eigenvalues -- 3.52836 3.53904 3.55141 3.55385 3.55822 Alpha virt. eigenvalues -- 3.56623 3.57069 3.57890 3.58125 3.58571 Alpha virt. eigenvalues -- 3.59533 3.59739 3.60270 3.60622 3.60871 Alpha virt. eigenvalues -- 3.62252 3.62692 3.63200 3.63750 3.64475 Alpha virt. eigenvalues -- 3.64562 3.64978 3.65500 3.66413 3.66684 Alpha virt. eigenvalues -- 3.67419 3.67848 3.68355 3.68696 3.69681 Alpha virt. eigenvalues -- 3.70456 3.70658 3.71206 3.71493 3.73265 Alpha virt. eigenvalues -- 3.73312 3.74705 3.75473 3.75904 3.76713 Alpha virt. eigenvalues -- 3.76755 3.77568 3.78157 3.78968 3.79707 Alpha virt. eigenvalues -- 3.80610 3.81472 3.82484 3.82731 3.83728 Alpha virt. eigenvalues -- 3.84580 3.85807 3.86419 3.87089 3.87568 Alpha virt. eigenvalues -- 3.88297 3.88808 3.90455 3.91043 3.91852 Alpha virt. eigenvalues -- 3.92200 3.93772 3.96304 3.96581 3.97122 Alpha virt. eigenvalues -- 3.99118 4.00204 4.00458 4.01329 4.02788 Alpha virt. eigenvalues -- 4.04115 4.04649 4.05735 4.06114 4.06655 Alpha virt. eigenvalues -- 4.06981 4.07352 4.08342 4.09613 4.10494 Alpha virt. eigenvalues -- 4.11490 4.12699 4.15029 4.15552 4.15631 Alpha virt. eigenvalues -- 4.17961 4.19264 4.19576 4.20680 4.22675 Alpha virt. eigenvalues -- 4.24239 4.24499 4.28110 4.30709 4.31386 Alpha virt. eigenvalues -- 4.35323 4.38444 4.39558 4.42735 4.48670 Alpha virt. eigenvalues -- 4.49525 4.50911 4.53387 4.55950 4.57512 Alpha virt. eigenvalues -- 4.62813 4.66991 4.67906 4.73870 4.79184 Alpha virt. eigenvalues -- 4.80127 4.80560 4.80656 4.83043 4.85390 Alpha virt. eigenvalues -- 4.87621 4.95007 4.98135 5.00756 5.01779 Alpha virt. eigenvalues -- 5.04437 5.04676 5.07152 5.08964 5.10264 Alpha virt. eigenvalues -- 5.10735 5.11774 5.14312 5.16351 5.17624 Alpha virt. eigenvalues -- 5.20199 5.21793 5.25396 5.26690 5.27505 Alpha virt. eigenvalues -- 5.30829 5.33943 5.35988 5.39909 5.45379 Alpha virt. eigenvalues -- 5.51613 5.52843 5.58595 5.61592 5.67466 Alpha virt. eigenvalues -- 5.73446 5.76932 5.93566 5.94627 6.35692 Alpha virt. eigenvalues -- 6.43629 6.50344 6.61849 6.76140 6.83019 Alpha virt. eigenvalues -- 6.99173 7.11991 7.15998 7.27694 7.51683 Alpha virt. eigenvalues -- 8.15604 8.25862 8.26503 8.27232 8.29019 Alpha virt. eigenvalues -- 8.30265 8.34878 8.35363 8.35636 8.37468 Alpha virt. eigenvalues -- 8.39984 8.41137 8.42145 8.42990 8.43468 Alpha virt. eigenvalues -- 8.46550 8.48997 8.49112 8.50044 8.51160 Alpha virt. eigenvalues -- 8.51992 8.52594 8.53424 8.54785 8.55356 Alpha virt. eigenvalues -- 8.56360 8.57594 8.58169 8.59331 8.61832 Alpha virt. eigenvalues -- 8.65869 8.66531 8.67146 8.69107 8.69373 Alpha virt. eigenvalues -- 8.70541 8.70807 8.73572 8.75352 8.76169 Alpha virt. eigenvalues -- 8.76378 8.77978 8.78589 8.80642 8.83554 Alpha virt. eigenvalues -- 8.83941 8.85553 8.87444 8.89609 8.90251 Alpha virt. eigenvalues -- 8.94165 8.97215 9.07413 9.14433 9.18741 Alpha virt. eigenvalues -- 9.20674 9.24623 9.27615 9.49834 9.57716 Alpha virt. eigenvalues -- 9.75205 9.79864 17.34763 17.73833 17.85204 Alpha virt. eigenvalues -- 23.70995 23.72832 23.86395 23.89978 23.97605 Alpha virt. eigenvalues -- 24.00014 24.01624 24.01933 24.03170 24.05265 Alpha virt. eigenvalues -- 24.06265 24.06651 24.08259 24.10087 24.13694 Alpha virt. eigenvalues -- 24.16148 24.17092 24.19113 24.19566 24.24219 Alpha virt. eigenvalues -- 24.24543 24.28123 35.60855 35.61706 35.72341 Alpha virt. eigenvalues -- 35.74934 35.86612 50.17388 66.86409 66.90676 Alpha virt. eigenvalues -- 189.37747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.450129 -0.006268 0.000006 0.014182 -0.011996 -0.004461 2 F -0.006268 9.275539 0.000163 -0.003829 -0.001836 -0.002004 3 F 0.000006 0.000163 9.360745 0.002808 0.000620 0.000093 4 O 0.014182 -0.003829 0.002808 8.413649 0.039254 -0.023477 5 N -0.011996 -0.001836 0.000620 0.039254 6.694325 -0.221027 6 N -0.004461 -0.002004 0.000093 -0.023477 -0.221027 7.515071 7 N 0.000190 -0.000010 0.000690 -0.004908 0.028799 -0.028585 8 N -0.168699 0.000012 -0.000022 0.024163 -0.008905 0.004908 9 N 0.000043 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.003637 -0.002494 0.000828 0.015627 -0.014593 0.288667 11 C -0.005684 -0.010456 -0.009134 -0.021991 0.370446 -0.155320 12 C 0.184677 -0.071894 -0.000472 -0.093781 -0.401333 -0.125467 13 C 0.094715 -0.141143 -0.032117 0.231813 -0.115060 0.006373 14 C 0.167536 -0.032086 0.002582 -0.110714 -0.004430 -0.041635 15 C -0.066416 -0.026786 -0.003683 0.115796 -0.004644 -0.003252 16 C -1.283317 0.029703 0.000043 -0.024254 0.008974 -0.000062 17 C -2.788268 -0.001903 -0.000003 -0.052290 0.002219 0.020808 18 C 2.379257 0.005127 0.000009 -0.024245 0.001000 -0.021103 19 C -0.014184 0.000000 0.000000 -0.000118 -0.000165 0.000281 20 C 0.272547 -0.000047 -0.000002 0.012953 0.001467 -0.001228 21 C -0.216706 -0.000013 0.000000 0.000776 -0.000175 0.001883 22 C -0.023513 -0.000002 0.000000 0.002635 -0.000169 0.000244 23 C -0.033224 -0.000001 0.000000 0.001214 -0.000686 0.000839 24 C -0.049909 -0.000005 0.000002 -0.007565 0.000432 0.000082 25 C 0.274466 0.000048 -0.000002 0.018872 -0.000778 -0.006473 26 C -0.021280 0.000144 -0.060570 -0.034301 0.059164 0.105037 27 C 0.036319 0.034582 -0.027608 -0.040263 0.163002 0.046632 28 C 0.017064 0.002963 0.260875 0.064687 0.035643 -0.012174 29 C -0.004736 0.082105 -0.169432 0.030295 0.033957 0.012134 30 C -0.027810 0.039633 0.023467 -0.016536 0.032405 -0.007905 31 C -0.094610 0.158897 0.023436 -0.046823 0.098269 0.002900 32 H 0.000279 -0.000067 -0.000024 0.001000 0.010559 -0.026318 33 H -0.000143 0.004355 -0.000838 -0.001092 -0.041649 -0.001111 34 H 0.000654 -0.002200 0.000776 0.079259 -0.079612 0.110901 35 H -0.148891 0.021184 0.000162 -0.015872 -0.001833 -0.009056 36 H -0.190663 -0.000036 0.000000 -0.000265 -0.000606 0.000499 37 H 0.010692 0.000003 0.000000 -0.000082 0.000163 -0.000140 38 H 0.000425 0.000000 0.000000 0.000021 0.000005 0.000006 39 H 0.000026 0.000000 0.000000 -0.000220 -0.000063 0.000329 40 H 0.004804 0.000041 -0.000013 0.002532 0.003865 -0.008320 41 H -0.000306 -0.001650 -0.021584 -0.001567 0.009878 -0.014813 42 H 0.000026 -0.001497 -0.012932 -0.000374 0.000045 -0.000136 43 H 0.000895 -0.022657 -0.001705 0.000119 -0.001725 0.000175 44 H 0.000237 -0.001111 -0.000076 0.002627 0.025194 -0.020039 45 H -0.064138 -0.002625 0.000028 0.002923 -0.086644 0.042302 46 H -0.008410 -0.001270 0.000763 -0.013418 -0.001938 0.001613 47 H 0.005445 0.000474 -0.000211 -0.000059 -0.000386 0.000470 48 H 0.005366 0.003024 -0.001257 0.003972 0.001073 -0.001585 7 8 9 10 11 12 1 S 0.000190 -0.168699 0.000043 0.003637 -0.005684 0.184677 2 F -0.000010 0.000012 0.000000 -0.002494 -0.010456 -0.071894 3 F 0.000690 -0.000022 0.000000 0.000828 -0.009134 -0.000472 4 O -0.004908 0.024163 0.000000 0.015627 -0.021991 -0.093781 5 N 0.028799 -0.008905 0.000000 -0.014593 0.370446 -0.401333 6 N -0.028585 0.004908 0.000000 0.288667 -0.155320 -0.125467 7 N 7.008892 -0.000221 0.000000 0.284308 0.121224 0.074967 8 N -0.000221 7.075938 0.000016 0.001430 0.002274 0.159755 9 N 0.000000 0.000016 6.964716 0.000000 0.000000 -0.000001 10 C 0.284308 0.001430 0.000000 4.970885 -0.197299 -0.087808 11 C 0.121224 0.002274 0.000000 -0.197299 5.953182 -0.893439 12 C 0.074967 0.159755 -0.000001 -0.087808 -0.893439 11.733742 13 C 0.004116 -0.007039 -0.000004 0.001127 0.145287 -1.713910 14 C 0.009578 -0.261489 0.000017 -0.025857 -0.050273 0.688081 15 C 0.001315 0.080681 0.000000 0.003210 -0.022351 -0.090383 16 C 0.003663 0.487688 -0.000122 -0.014034 0.010105 0.063365 17 C -0.000522 0.099415 -0.000057 -0.002447 0.006772 -0.109639 18 C 0.000716 -0.236447 -0.003131 0.000960 -0.013454 -0.058433 19 C -0.000002 0.000214 -0.126698 -0.000112 0.000058 0.000493 20 C 0.000102 -0.208211 0.021856 -0.001030 0.000091 0.005554 21 C -0.000058 -0.074692 0.001822 -0.000538 0.000567 -0.010297 22 C -0.000005 -0.024971 -0.042739 -0.000111 0.000171 0.002611 23 C -0.000003 0.018888 0.511604 -0.000146 0.000064 0.003903 24 C -0.000039 0.056600 -0.026063 -0.000188 0.000897 -0.003398 25 C -0.000024 0.117960 0.004692 0.001911 -0.000291 0.037883 26 C -0.013990 0.037600 -0.000002 0.055318 0.147213 -1.455462 27 C -0.013730 -0.017937 0.000000 0.030189 0.031218 -1.205070 28 C 0.014513 -0.001584 0.000000 0.011071 -0.108895 0.262565 29 C -0.006757 0.000495 0.000000 0.003181 0.053657 -0.261095 30 C 0.000294 -0.004933 0.000000 -0.005263 0.010963 -0.413686 31 C -0.007348 -0.000007 0.000000 -0.004322 0.024623 -0.734285 32 H -0.020874 0.000116 0.000000 0.409866 -0.024737 0.034038 33 H 0.001929 -0.000126 0.000000 -0.019981 0.348218 0.124263 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-0.002625 -0.001270 0.000474 0.003024 3 F -0.001705 -0.000076 0.000028 0.000763 -0.000211 -0.001257 4 O 0.000119 0.002627 0.002923 -0.013418 -0.000059 0.003972 5 N -0.001725 0.025194 -0.086644 -0.001938 -0.000386 0.001073 6 N 0.000175 -0.020039 0.042302 0.001613 0.000470 -0.001585 7 N 0.000113 -0.004929 0.004737 -0.000080 0.000056 0.000190 8 N -0.000086 0.014447 -0.036138 -0.008087 0.008993 0.004556 9 N 0.000000 0.000000 -0.000005 0.000000 0.000000 0.000000 10 C -0.000207 0.007731 -0.031382 -0.001388 0.000362 0.000810 11 C 0.001041 0.040231 0.011653 0.004326 -0.001025 -0.006411 12 C 0.006714 0.379075 0.268355 -0.009650 -0.026334 0.008345 13 C 0.010454 -0.110450 -0.073919 -0.015689 -0.006805 0.006923 14 C -0.002181 0.019025 0.067868 0.025269 -0.075813 -0.113849 15 C 0.003988 0.006058 -0.073334 0.300625 0.508012 0.479054 16 C -0.002798 -0.013355 0.188116 0.037748 0.004794 -0.067839 17 C 0.000004 -0.008735 0.047134 -0.004584 0.015097 -0.011285 18 C -0.000553 0.006659 -0.083190 -0.019398 -0.038420 0.003560 19 C 0.000000 0.000040 0.001570 0.000166 -0.000039 -0.000016 20 C -0.000013 -0.000525 0.002703 -0.002149 -0.003398 0.002174 21 C -0.000011 -0.000639 0.001377 0.002381 -0.002362 -0.000053 22 C 0.000000 -0.000109 -0.000857 0.000555 -0.000292 0.000071 23 C 0.000001 -0.000063 0.004792 0.001237 -0.000352 -0.000153 24 C 0.000006 0.000264 0.005671 0.000841 0.001488 -0.001284 25 C 0.000019 0.000369 -0.005862 0.007021 0.001441 -0.001671 26 C -0.008188 0.034380 -0.084513 0.030015 0.017361 0.013771 27 C 0.007372 -0.011457 0.016377 0.015304 -0.004156 0.029919 28 C -0.013756 -0.003215 0.004252 -0.006467 -0.007919 -0.001751 29 C -0.103749 0.008307 -0.001688 -0.001578 0.002358 0.008625 30 C 0.395950 0.021087 -0.001082 0.002269 0.002204 0.008604 31 C 0.000406 0.016480 -0.017604 -0.003878 0.011010 0.043023 32 H -0.000037 0.001746 -0.004435 -0.000124 0.000022 0.000024 33 H -0.000607 -0.022988 0.017989 0.000153 -0.000225 -0.000415 34 H 0.000158 -0.013259 0.032280 0.010730 0.001127 -0.005463 35 H -0.006097 -0.027298 0.018227 0.004843 -0.033576 -0.017950 36 H -0.000002 -0.000890 -0.001401 -0.000806 0.001428 -0.000440 37 H 0.000000 0.000264 0.000704 0.000443 -0.000430 0.000012 38 H 0.000000 -0.000010 -0.000170 -0.000043 0.000036 0.000000 39 H 0.000000 -0.000007 0.000026 0.000246 -0.000042 -0.000020 40 H 0.000000 0.001098 -0.005352 -0.006910 0.001772 0.001071 41 H 0.001623 0.001712 -0.005876 -0.002762 0.000069 0.000137 42 H 0.004133 -0.000013 -0.000259 -0.000193 0.000093 -0.000408 43 H 0.661466 -0.002564 0.000779 0.000314 0.000190 -0.001490 44 H -0.002564 0.735692 -0.110961 -0.003064 0.001244 0.003363 45 H 0.000779 -0.110961 0.819378 0.009516 -0.005206 -0.006087 46 H 0.000314 -0.003064 0.009516 0.660120 -0.021905 -0.034845 47 H 0.000190 0.001244 -0.005206 -0.021905 0.605391 -0.004056 48 H -0.001490 0.003363 -0.006087 -0.034845 -0.004056 0.620200 Mulliken charges: 1 1 S -0.689988 2 F -0.324104 3 F -0.336408 4 O -0.543137 5 N 0.379494 6 N -0.426557 7 N -0.458922 8 N -0.166477 9 N -0.303451 10 C 0.320145 11 C 0.261639 12 C -0.324395 13 C -0.029309 14 C -0.041758 15 C -0.345011 16 C 1.075477 17 C 0.681236 18 C -0.260399 19 C -0.685103 20 C 0.661679 21 C -0.135237 22 C -0.276038 23 C 0.943350 24 C -0.431365 25 C -0.022870 26 C 0.412517 27 C -0.239190 28 C -0.019282 29 C 0.103873 30 C -0.265077 31 C 0.205946 32 H 0.017603 33 H 0.041977 34 H 0.512548 35 H 0.074741 36 H 0.030619 37 H 0.017822 38 H 0.065330 39 H 0.077583 40 H -0.023169 41 H 0.033079 42 H 0.071014 43 H 0.072508 44 H 0.028424 45 H 0.133968 46 H 0.052139 47 H 0.042074 48 H 0.030462 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.689988 2 F -0.324104 3 F -0.336408 4 O -0.030588 5 N 0.379494 6 N -0.426557 7 N -0.458922 8 N -0.166477 9 N -0.303451 10 C 0.337748 11 C 0.303616 12 C -0.162004 13 C -0.029309 14 C 0.032982 15 C -0.220336 16 C 1.075477 17 C 0.711855 18 C -0.260399 19 C -0.685103 20 C 0.661679 21 C -0.117415 22 C -0.210708 23 C 0.943350 24 C -0.353782 25 C -0.046039 26 C 0.412517 27 C -0.206111 28 C -0.019282 29 C 0.174886 30 C -0.192569 31 C 0.205946 Electronic spatial extent (au): = 100161.5958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3124 Y= 0.9843 Z= -3.2844 Tot= 12.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.2784 YY= -196.9174 ZZ= -241.5759 XY= -99.5359 XZ= -92.4025 YZ= -3.9543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.6455 YY= 18.0065 ZZ= -26.6521 XY= -99.5359 XZ= -92.4025 YZ= -3.9543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -316.1679 YYY= -5195.6502 ZZZ= -4055.2590 XYY= -1028.7943 XXY= -1715.7643 XXZ= -1243.3373 XZZ= -1037.3224 YZZ= -1574.8062 YYZ= -1194.0045 XYZ= -568.3974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4214.2526 YYYY= -96025.5796 ZZZZ= -61382.0777 XXXY= -2295.3825 XXXZ= -2937.7586 YYYX= -12072.9115 YYYZ= -27423.8783 ZZZX= -12923.9838 ZZZY= -24361.0763 XXYY= -16525.9264 XXZZ= -11258.4221 YYZZ= -21901.8465 XXYZ= -8578.9868 YYXZ= -5029.1151 ZZXY= -5530.0249 N-N= 3.103031467441D+03 E-N=-1.041403503224D+04 KE= 1.789432394386D+03 1\1\GINC-JACEK-WORKSTATION\SP\RB3LYP TD-FC\6-311++G(2d,3p)\C22H17F2N5O 1S1\JACOL\05-Feb-2024\0\\# B3LYP/6-311++G(2d,3p) TD=(NStates=10) nosym m scrf=(cpcm, solvent=methanol)\\Isavuconazole_GALJUC_2113413_opt_meth anol_UV\\0,1\S,0,-2.977139,7.981963,6.709605\F,0,-1.990321,10.824539,2 .78544\F,0,2.388237,9.33676,-0.083542\O,0,1.104674,8.427068,4.470541\N ,0,1.120868,11.247343,5.075473\N,0,2.165351,10.973107,5.905277\N,0,2.6 60959,12.731747,4.557661\N,0,-0.490516,7.369509,6.505388\N,0,3.756868, 4.161935,12.007808\C,0,3.056699,11.888201,5.553364\C,0,1.439201,12.295 044,4.284593\C,0,-0.095106,10.449746,5.109826\C,0,-0.04166,9.199774,4. 173207\C,0,-1.346435,8.339692,4.380557\C,0,-1.371795,7.107061,3.452703 \C,0,-1.471199,7.890544,5.817767\C,0,-2.190337,7.27082,8.072087\C,0,-0 .870218,7.017291,7.791423\C,0,2.973788,4.647131,11.29578\C,0,0.117856, 6.41453,8.703636\C,0,-0.12793,6.321543,10.085743\C,0,0.801151,5.741332 ,10.937793\C,0,2.010399,5.243546,10.420341\C,0,2.271071,5.336953,9.042 66\C,0,1.332228,5.916583,8.199028\C,0,0.080624,9.646669,2.713008\C,0,1 .194125,9.282331,1.947378\C,0,1.298451,9.705876,0.628555\C,0,0.330523, 10.490569,0.015391\C,0,-0.784907,10.861634,0.765539\C,0,-0.886609,10.4 38147,2.083509\H,0,4.022351,11.953336,6.036228\H,0,0.761854,12.70247,3 .547904\H,0,0.928677,7.982757,5.324462\H,0,-2.204514,8.973479,4.14514\ H,0,-2.740909,7.066416,8.978204\H,0,-1.045551,6.719313,10.504885\H,0,0 .601171,5.678038,12.001573\H,0,3.202635,4.953529,8.641265\H,0,1.532048 ,5.98007,7.136208\H,0,1.97076,8.670428,2.386104\H,0,0.447832,10.800472 ,-1.016467\H,0,-1.574059,11.472603,0.342489\H,0,-0.935099,11.090074,4. 839081\H,0,-0.223412,10.126048,6.14284\H,0,-0.492803,6.482282,3.625653 \H,0,-2.267172,6.509692,3.64268\H,0,-1.382079,7.413014,2.404169\\Versi on=ES64L-G09RevD.01\HF=-1795.8712638\RMSD=9.376e-09\PG=C01 [X(C22H17F2 N5O1S1)]\\@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 1 days 19 hours 0 minutes 43.1 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 5 00:35:57 2024.