Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_dmso_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-39117.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 39119. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=dmso) ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-44/1,2,3,8; 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; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.99538 7.98456 6.70658 F -2.0139 10.79682 2.82417 F 2.46423 9.4758 0.05469 O 1.04927 8.39419 4.50786 N 1.08288 11.1605 5.09521 N 2.10913 10.87617 5.92356 N 2.69988 12.49127 4.45307 N -0.52946 7.36148 6.47672 N 3.81489 4.26359 11.91235 C 3.05102 11.70104 5.50038 C 1.45304 12.11585 4.22425 C -0.14442 10.40421 5.14475 C -0.08399 9.1677 4.20509 C -1.38762 8.32216 4.3728 C -1.37669 7.09989 3.44759 C -1.51971 7.87438 5.80029 C -2.20139 7.29684 8.06215 C -0.88819 7.03569 7.76475 C 3.01596 4.73589 11.21089 C 0.1117 6.45042 8.66423 C -0.08988 6.41707 10.05249 C 0.85722 5.85249 10.89201 C 2.03441 5.31556 10.34929 C 2.25169 5.35056 8.9645 C 1.295 5.91446 8.13417 C 0.06313 9.64443 2.76908 C 1.20395 9.32325 2.03371 C 1.35099 9.80011 0.73907 C 0.39472 10.59932 0.12856 C -0.74883 10.92607 0.85165 C -0.89363 10.44815 2.1451 H 4.02454 11.73738 5.97042 H 0.79115 12.50262 3.46259 H 0.84961 7.9416 5.35255 H -2.2424 8.95694 4.12558 H -2.73953 7.10459 8.97983 H -0.98564 6.85169 10.48477 H 0.69745 5.83204 11.9651 H 3.16357 4.93406 8.5489 H 1.45436 5.93668 7.06148 H 1.9728 8.70579 2.48143 H 0.544 10.95518 -0.88512 H -1.52921 11.54765 0.42544 H -0.97509 11.05699 4.87444 H -0.27606 10.07911 6.17796 H -0.49853 6.48291 3.65131 H -2.27388 6.49502 3.60159 H -1.34651 7.41287 2.40068 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995383 7.984563 6.706577 2 9 0 -2.013901 10.796819 2.824169 3 9 0 2.464228 9.475804 0.054689 4 8 0 1.049265 8.394190 4.507856 5 7 0 1.082879 11.160503 5.095207 6 7 0 2.109131 10.876173 5.923562 7 7 0 2.699875 12.491265 4.453074 8 7 0 -0.529463 7.361479 6.476718 9 7 0 3.814890 4.263589 11.912351 10 6 0 3.051018 11.701035 5.500377 11 6 0 1.453044 12.115846 4.224253 12 6 0 -0.144420 10.404213 5.144753 13 6 0 -0.083991 9.167699 4.205087 14 6 0 -1.387619 8.322159 4.372804 15 6 0 -1.376694 7.099890 3.447591 16 6 0 -1.519711 7.874378 5.800287 17 6 0 -2.201390 7.296839 8.062147 18 6 0 -0.888186 7.035688 7.764752 19 6 0 3.015956 4.735887 11.210893 20 6 0 0.111700 6.450421 8.664229 21 6 0 -0.089876 6.417073 10.052485 22 6 0 0.857223 5.852488 10.892014 23 6 0 2.034405 5.315556 10.349295 24 6 0 2.251685 5.350560 8.964497 25 6 0 1.295001 5.914457 8.134172 26 6 0 0.063133 9.644426 2.769080 27 6 0 1.203947 9.323248 2.033711 28 6 0 1.350990 9.800107 0.739065 29 6 0 0.394720 10.599315 0.128563 30 6 0 -0.748825 10.926074 0.851649 31 6 0 -0.893627 10.448149 2.145100 32 1 0 4.024544 11.737383 5.970420 33 1 0 0.791152 12.502624 3.462586 34 1 0 0.849608 7.941600 5.352552 35 1 0 -2.242404 8.956944 4.125577 36 1 0 -2.739525 7.104590 8.979829 37 1 0 -0.985639 6.851689 10.484774 38 1 0 0.697453 5.832038 11.965098 39 1 0 3.163566 4.934058 8.548898 40 1 0 1.454362 5.936679 7.061478 41 1 0 1.972799 8.705786 2.481433 42 1 0 0.544000 10.955182 -0.885119 43 1 0 -1.529214 11.547649 0.425440 44 1 0 -0.975087 11.056992 4.874439 45 1 0 -0.276058 10.079112 6.177956 46 1 0 -0.498531 6.482907 3.651314 47 1 0 -2.273877 6.495020 3.601592 48 1 0 -1.346508 7.412868 2.400684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893382 0.000000 3 F 8.733772 5.428512 0.000000 4 O 4.621834 4.241511 4.796114 0.000000 5 N 5.414363 3.857451 5.491189 2.828179 0.000000 6 N 5.918664 5.158675 6.044071 3.047586 1.349151 7 N 7.604249 5.267273 5.338008 4.417413 2.190420 8 N 2.553787 5.229362 7.394255 2.726773 4.352103 9 N 9.344814 12.619546 13.022888 8.918357 10.074957 10 C 7.199031 5.799405 5.911979 3.990907 2.080843 11 C 6.558806 3.964817 5.037616 3.754223 1.344717 12 C 4.052406 3.005696 5.794458 2.422956 1.442460 13 C 4.016649 2.878458 4.879975 1.405082 2.474907 14 C 2.854010 2.985706 5.900317 2.441686 3.831635 15 C 3.744835 3.802890 5.648844 2.946973 5.025208 16 C 1.735255 4.200258 7.172742 2.922365 4.250792 17 C 1.714923 6.302494 9.520255 4.940033 5.875122 18 C 2.541727 6.310523 8.754308 4.025744 5.293927 19 C 8.184067 11.505281 12.133924 7.885541 9.078221 20 C 3.979944 7.583908 9.423986 4.683236 5.988821 21 C 4.700436 8.667906 10.762677 5.995794 6.960610 22 C 6.075047 9.888371 11.539432 6.874198 7.863136 23 C 6.759568 10.151874 11.111765 6.676144 7.916707 24 C 6.290302 9.249897 9.820768 5.529118 7.077637 25 C 4.973003 7.936147 8.906645 4.399958 6.066408 26 C 5.254859 2.375945 3.627893 2.357729 2.957911 27 C 6.423560 3.626401 2.351193 2.647351 3.572523 28 C 7.602523 4.082105 1.346418 4.033786 4.571491 29 C 7.848566 3.620325 2.355971 4.946636 5.045399 30 C 6.926737 2.346904 3.614158 4.797021 4.627946 31 C 5.594078 1.355625 4.073139 3.684589 3.621761 32 H 7.994058 6.873600 6.522668 4.708324 3.122848 33 H 6.728611 3.344498 4.855367 4.247169 2.133505 34 H 4.076664 4.769138 5.747011 0.978883 3.237588 35 H 2.859032 2.265175 6.244496 3.361237 4.105285 36 H 2.451018 7.214654 10.599992 6.001378 6.793489 37 H 4.426878 8.677917 11.294876 6.499515 7.203616 38 H 6.776610 10.749748 12.579999 7.892962 8.702672 39 H 7.115643 9.692815 9.657542 5.724753 7.417942 40 H 4.911213 7.321516 7.914564 3.567135 5.593975 41 H 6.561618 4.514827 2.592974 2.248643 3.694510 42 H 8.887388 4.508520 2.599822 5.991507 6.008065 43 H 7.368712 2.559798 4.514153 5.767060 5.364665 44 H 4.108302 2.313100 6.128543 3.364952 2.072360 45 H 3.472939 3.844878 6.735544 2.717476 2.046573 46 H 4.221833 4.646542 5.538148 2.604292 5.144472 47 H 3.518557 4.379206 6.626857 3.933374 5.938470 48 H 4.646110 3.475036 4.927586 3.338098 5.216047 6 7 8 9 10 6 N 0.000000 7 N 2.262705 0.000000 8 N 4.429586 6.390498 0.000000 9 N 9.083032 11.161484 7.616852 0.000000 10 C 1.321603 1.358164 5.710064 9.849493 0.000000 11 C 2.203382 1.322076 5.622094 11.240245 2.086644 12 C 2.430593 3.595027 3.343743 9.959105 3.466849 13 C 3.268306 4.342522 2.936185 9.932446 4.233657 14 C 4.599467 5.839135 2.466940 10.019125 5.691197 15 C 5.704535 6.833472 3.156238 10.327115 6.707391 16 C 4.711100 6.398088 1.304306 8.879926 5.968653 17 C 5.997147 8.001867 2.305017 7.760174 7.317609 18 C 5.207995 7.321524 1.376174 6.856095 6.512310 19 C 8.153607 10.291449 6.471178 1.163359 9.006915 20 C 5.575685 7.805400 2.454857 5.389448 6.798419 21 C 6.462756 8.719629 3.724413 4.831541 7.648997 22 C 7.175667 9.430200 4.867730 3.509057 8.251545 23 C 7.107261 9.311234 5.075044 2.592278 8.082070 24 C 6.308725 8.458338 4.238823 3.509268 7.277884 25 C 5.492561 7.666717 2.858268 4.832167 6.595829 26 C 3.956522 4.229981 4.394269 11.252933 4.540604 27 C 4.285076 4.257634 5.156894 11.401960 4.591657 28 C 5.348991 4.780762 6.511810 12.710868 5.401270 29 C 6.049617 5.253057 7.185873 13.809296 6.093118 30 C 5.821916 5.226243 6.663022 13.695084 6.053928 31 C 4.845259 4.734377 5.331328 12.482712 5.328023 32 H 2.100639 2.150680 6.335918 9.550293 1.081672 33 H 3.230915 2.150446 6.104129 12.182907 3.146765 34 H 3.244098 4.993195 1.871397 8.084035 4.359061 35 H 5.084491 6.084801 3.317761 10.924845 6.118858 36 H 6.861128 8.893529 3.349019 7.722132 8.170941 37 H 6.824861 9.042634 4.066017 5.637492 8.040831 38 H 7.996017 10.236479 5.828107 3.490162 9.043064 39 H 6.581258 8.608261 4.881062 3.490926 7.422811 40 H 5.110986 7.163635 2.511486 5.648211 6.181759 41 H 4.071538 4.329649 4.902120 10.586247 4.387265 42 H 6.986703 5.958494 8.262183 14.807139 6.900434 43 H 6.627049 5.915863 7.425731 14.613901 6.837912 44 H 3.262783 3.967371 4.052492 10.891575 4.125059 45 H 2.527677 4.201176 2.745724 9.134520 3.762869 46 H 5.591404 6.853684 2.959012 9.579964 6.576260 47 H 6.617915 7.836975 3.472763 10.541399 7.685212 48 H 6.028813 6.809966 4.157434 11.270750 6.880022 11 12 13 14 15 11 C 0.000000 12 C 2.515730 0.000000 13 C 3.324818 1.554217 0.000000 14 C 4.741676 2.544877 1.562854 0.000000 15 C 5.811234 3.913746 2.553569 1.532997 0.000000 16 C 5.413982 2.953170 2.505720 1.501887 2.481021 17 C 7.162901 4.732662 4.781256 3.914685 4.691806 18 C 6.620007 4.331806 4.226513 3.661933 4.345186 19 C 10.282005 8.883465 8.850534 8.888885 9.227824 20 C 7.321860 5.299508 5.225499 4.916064 5.463556 21 C 8.296078 6.323456 6.462046 6.129622 6.763635 22 C 9.167535 7.399493 7.522732 7.323844 7.871838 23 C 9.170500 7.597958 7.554992 7.514543 7.902719 24 C 8.299207 6.772826 6.532834 6.569519 6.830925 25 C 7.332780 5.582694 5.284213 5.209738 5.523337 26 C 3.187052 2.502834 1.520207 2.534759 3.001357 27 C 3.557967 3.558815 2.529398 3.631769 3.688101 28 C 4.185642 4.691618 3.804263 4.784179 4.697611 29 C 4.493839 5.048851 4.347038 5.135733 5.138076 30 C 4.199791 4.366736 3.844403 4.425716 4.666135 31 C 3.551191 3.092112 2.557070 3.118738 3.625007 32 H 3.131285 4.454136 5.157493 6.596032 7.552773 33 H 1.080664 2.847509 3.526884 4.801232 5.821453 34 H 4.365950 2.663782 1.921354 2.471824 3.048569 35 H 4.862585 2.744967 2.170135 1.093037 2.158186 36 H 8.081202 5.685938 5.840072 4.953262 5.697630 37 H 8.535376 6.468686 6.753617 6.299210 7.052409 38 H 9.998892 8.254129 8.482633 8.257794 8.857622 39 H 8.556081 7.242484 6.880337 7.045018 7.164365 40 H 6.799408 5.117499 4.578754 4.582176 4.735833 41 H 3.864722 3.802702 2.723001 3.875160 3.838159 42 H 5.317818 6.094001 5.431359 6.189484 6.109396 43 H 4.862889 5.049457 4.694525 5.099561 5.379518 44 H 2.727588 1.090503 2.193516 2.810895 4.225617 45 H 3.309839 1.091113 2.181691 2.753366 4.188324 46 H 5.988899 4.210985 2.772475 2.166535 1.092402 47 H 6.772838 4.711446 3.507566 2.172247 1.092942 48 H 5.768960 4.233565 2.815893 2.172040 1.093106 16 17 18 19 20 16 C 0.000000 17 C 2.431923 0.000000 18 C 2.227408 1.371550 0.000000 19 C 7.726387 6.610127 5.692741 0.000000 20 C 3.590448 2.535609 1.466754 4.226089 0.000000 21 C 4.716922 3.032149 2.500741 3.716785 1.403210 22 C 5.971896 4.410149 3.771761 2.451247 2.424119 23 C 6.314490 5.205621 4.263831 1.428919 2.797170 24 C 5.532207 4.942885 3.760031 2.451169 2.424746 25 C 4.148604 3.760441 2.481922 3.717113 1.403004 26 C 3.850543 6.217378 5.715528 10.201820 6.704984 27 C 4.868740 7.214201 6.515733 10.418634 7.308208 28 C 6.129056 8.515473 7.875036 11.750643 8.692782 29 C 6.577141 8.977076 8.523888 12.808931 9.494789 30 C 5.864822 8.201986 7.933821 12.641437 9.044798 31 C 4.514053 6.830259 6.574603 11.406287 7.713077 32 H 6.759476 7.928178 7.032814 8.803451 7.107666 33 H 5.676759 7.563826 7.156549 11.194115 8.009239 34 H 2.412189 4.131127 3.107944 7.020671 3.706120 35 H 2.121058 4.272495 4.332289 9.781072 5.694192 36 H 3.491419 1.081059 2.215540 6.611654 2.942282 37 H 4.824473 2.746877 2.727980 4.584390 2.163227 38 H 6.862351 5.077594 4.648218 2.673168 3.408994 39 H 6.175227 5.882382 4.631245 2.673439 3.409772 40 H 3.767013 4.026897 2.681408 4.593269 2.153017 41 H 4.889137 7.110088 6.236018 9.646333 6.839395 42 H 7.644927 10.048592 9.603846 13.824026 10.567393 43 H 6.510145 8.765871 8.639109 13.541960 9.826087 44 H 3.358994 5.079769 4.953014 9.799767 6.063342 45 H 2.559328 3.872741 3.486410 8.044741 4.415802 46 H 2.756281 4.797673 4.168665 8.517684 5.050025 47 H 2.702897 4.532628 4.420901 9.432833 5.596719 48 H 3.435155 5.726818 5.396809 10.189068 6.502666 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.411225 1.403067 0.000000 24 C 2.793578 2.431415 1.402177 0.000000 25 C 2.418767 2.793060 2.410844 1.386601 0.000000 26 C 7.967886 8.999524 8.949005 7.849219 6.649389 27 C 8.626736 9.520290 9.268236 8.057034 6.988832 28 C 10.013032 10.904580 10.627077 9.395076 8.353982 29 C 10.780084 11.772772 11.621964 10.443729 9.319237 30 C 10.267458 11.363520 11.376711 10.291148 9.073515 31 C 8.911920 10.034644 10.110672 9.076485 7.823902 32 H 7.867490 8.299759 8.023407 7.273172 6.785182 33 H 9.013152 9.971212 10.031270 9.140908 8.092065 34 H 5.029531 5.920311 5.767780 4.661057 3.470604 35 H 6.797982 8.064118 8.383643 7.524493 6.151325 36 H 2.940053 4.261550 5.278872 5.290466 4.290566 37 H 1.085429 2.135506 3.390977 3.878775 3.406619 38 H 2.149475 1.085105 2.159864 3.413366 3.878125 39 H 3.878787 3.413638 2.159161 1.085230 2.150515 40 H 3.400231 3.877714 3.395878 2.144934 1.084695 41 H 8.173963 8.951184 8.567421 7.305165 6.340693 42 H 11.858643 12.838865 12.658544 11.460493 10.359562 43 H 11.003386 12.152329 12.248317 11.207792 9.956585 44 H 7.008895 8.164278 8.484997 7.726836 6.498063 45 H 5.334526 6.432031 6.740161 6.042640 4.862032 46 H 6.414540 7.393459 7.255441 6.088991 4.861678 47 H 6.811017 7.960332 8.092214 7.109940 5.798123 48 H 7.817979 8.910326 8.888740 7.764261 6.488119 26 27 28 29 30 26 C 0.000000 27 C 1.394769 0.000000 28 C 2.409102 1.387489 0.000000 29 C 2.827383 2.431622 1.387767 0.000000 30 C 2.445085 2.789201 2.385309 1.391876 0.000000 31 C 1.396679 2.382777 2.726756 2.397730 1.386505 32 H 5.506526 5.411238 6.186114 6.971235 7.045927 33 H 3.029894 3.510059 3.877445 3.859463 3.416728 34 H 3.192567 3.612369 4.998969 5.878812 5.632069 35 H 2.761923 4.048137 5.009178 5.062403 4.102055 36 H 7.271799 8.289872 9.586883 10.019057 9.199670 37 H 8.272317 9.073222 10.446619 11.099604 10.462017 38 H 9.975140 10.539333 11.924617 12.764096 12.310551 39 H 8.075057 8.096466 9.378558 10.519681 10.509933 40 H 5.840170 6.067124 7.410106 8.421896 8.264991 41 H 2.147233 1.082981 2.149426 3.407607 3.872094 42 H 3.911839 3.408564 2.150210 1.084655 2.165319 43 H 3.413279 3.873585 3.383465 2.165409 1.084904 44 H 2.739668 3.977913 4.908331 4.960764 4.031274 45 H 3.453178 4.465032 5.683895 6.108659 5.413908 46 H 3.330016 3.685459 4.785994 5.491128 5.257614 47 H 4.009171 4.748935 5.679553 6.002381 5.433434 48 H 2.665081 3.207654 3.966911 4.283439 3.885788 31 32 33 34 35 31 C 0.000000 32 H 6.362673 0.000000 33 H 2.965656 4.162889 0.000000 34 H 4.428251 4.986978 4.937441 0.000000 35 H 2.822265 7.099924 4.713159 3.478064 0.000000 36 H 7.829447 8.733381 8.487899 5.171035 5.219397 37 H 9.082574 8.327745 9.187011 5.558394 6.815493 38 H 10.966876 9.048690 10.807322 6.942562 8.936772 39 H 9.374148 7.326327 9.422426 4.961485 8.060638 40 H 7.073697 6.437733 7.516881 2.702936 5.604248 41 H 3.371253 5.057002 4.095721 3.176297 4.531471 42 H 3.392061 7.728159 4.621493 6.934235 6.071579 43 H 2.137780 7.850289 3.939585 6.552772 4.572899 44 H 2.797609 5.163373 2.683800 3.641946 2.564583 45 H 4.096524 4.613904 3.792833 2.552915 3.055820 46 H 4.260038 7.310676 6.159212 2.615239 3.063801 47 H 4.433248 8.530171 6.745742 3.861944 2.517265 48 H 3.079506 7.764834 5.621641 3.716989 2.482349 36 37 38 39 40 36 H 0.000000 37 H 2.324851 0.000000 38 H 4.726948 2.462488 0.000000 39 H 6.304236 4.963953 4.307958 0.000000 40 H 4.757392 4.302302 4.962797 2.477710 0.000000 41 H 8.185290 8.731752 9.991238 7.242789 5.377131 42 H 11.087191 12.184126 13.834675 11.494204 9.442592 43 H 9.715102 11.114752 13.068663 11.478342 9.188129 44 H 5.965647 7.011458 8.965209 8.253509 6.074781 45 H 4.771472 5.428485 7.244058 6.627515 4.575447 46 H 5.813916 6.860718 8.424548 6.308424 3.967540 47 H 5.432664 7.011773 8.900370 7.515200 5.116866 48 H 6.732064 8.111576 9.907311 8.017843 5.634448 41 42 43 44 45 41 H 0.000000 42 H 4.293591 0.000000 43 H 4.956550 2.523252 0.000000 44 H 4.465947 5.957390 4.510143 0.000000 45 H 4.539567 7.164288 6.067820 1.773146 0.000000 46 H 3.523817 6.455024 6.092633 4.758718 4.400694 47 H 4.916960 6.925608 6.014277 4.911067 4.845064 48 H 3.563139 5.188305 4.585999 4.420074 4.745788 46 47 48 46 H 0.000000 47 H 1.776083 0.000000 48 H 1.774251 1.773313 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): 0.2326971 0.0737465 0.0661746 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8574110477 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3134.8030037516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.89D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. Error on total polarization charges = 0.02072 SCF Done: E(RAPFD) = -1794.66126305 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.13036781D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1359 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2255 856. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 3 was old state 6 New state 4 was old state 3 New state 6 was old state 7 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 6 was old state 7 New state 7 was old state 6 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 -1.8339 1.1062 -1.5638 7.0324 0.7115 2 -0.2665 -0.1048 0.5165 0.3488 0.0394 3 -0.3062 0.3149 -0.5970 0.5493 0.0622 4 -0.0757 -0.4111 0.6718 0.6260 0.0749 5 0.2041 -0.1841 0.3121 0.1729 0.0210 6 0.1409 -0.3058 0.6858 0.5837 0.0730 7 0.2479 -0.2349 0.3788 0.2601 0.0329 8 -0.4601 0.2961 -0.0993 0.3092 0.0399 9 0.1589 -0.1184 -0.1638 0.0661 0.0086 10 0.0477 0.1002 -0.0614 0.0161 0.0021 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2785 -0.1676 0.2370 0.1618 0.7108 2 0.0458 0.0178 -0.0876 0.0101 0.0397 3 0.0520 -0.0534 0.1016 0.0159 0.0623 4 0.0145 0.0739 -0.1215 0.0204 0.0760 5 -0.0371 0.0335 -0.0569 0.0057 0.0210 6 -0.0270 0.0577 -0.1297 0.0209 0.0743 7 -0.0470 0.0444 -0.0720 0.0094 0.0329 8 0.0890 -0.0580 0.0192 0.0117 0.0401 9 -0.0308 0.0232 0.0318 0.0025 0.0086 10 -0.0091 -0.0193 0.0115 0.0006 0.0020 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.6083 4.5456 -3.2995 2 -1.5699 0.0623 -0.7603 3 2.1279 1.0512 -0.5746 4 -2.9334 -0.7379 -0.4825 5 -1.2320 -0.6900 0.4354 6 -2.3698 0.0579 0.6325 7 -1.6100 -1.0910 0.5057 8 1.4315 1.7790 -0.8354 9 0.1672 -0.5705 0.4870 10 0.3752 0.2538 0.2393 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0860 -4.1449 7.7279 3.1288 5.0172 0.1273 2 -0.2144 0.6450 -2.0111 0.6876 0.6824 -1.1306 3 0.1594 -1.4184 2.8526 0.4911 1.0178 0.5533 4 -0.7522 2.2261 -1.6123 0.5775 0.1437 -1.2014 5 -0.1236 0.8591 -1.6496 -0.3572 -0.7229 -0.2160 6 0.0040 2.0766 -1.5537 -0.6515 -0.0765 -2.1810 7 -0.2283 1.0366 -2.4676 -0.2749 -1.0920 0.0080 8 0.3618 -1.4271 0.3815 0.9579 1.5602 -0.6917 9 -0.0755 0.7632 0.8832 -0.3226 -0.2990 0.7211 10 -0.1262 -0.5266 0.5392 -0.2536 0.0912 -0.2175 <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 89.9156 172.4212 -178.2623 28.0248 89.68 2 -9.7427 6.6150 -14.3284 -5.8187 91.37 3 -21.3572 64.6208 -59.6933 -5.4766 90.74 4 -151.2073 135.3807 -136.2215 -50.6827 95.05 5 -6.5150 16.7259 -18.7281 -2.8391 91.12 6 19.3039 -82.4095 7.5860 -18.5065 92.38 7 -30.8419 35.6103 -38.6407 -11.2908 92.68 8 -18.8795 57.4440 -8.5177 10.0156 88.20 9 -1.9537 -2.9321 -5.6927 -3.5262 94.34 10 -5.9380 7.6062 -21.6928 -6.6749 116.64 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 7273.1881 -3555.8513 -3648.8972 22.8132 2 -295.8515 4.6189 277.7040 -4.5095 3 460.7826 -234.0957 -242.5568 -5.2900 4 -156.9776 -214.5047 229.2136 -47.4229 5 177.7765 -89.8153 -96.1145 -2.7178 6 236.1405 12.5213 -306.7296 -19.3560 7 282.2674 -181.2247 -135.4625 -11.4733 8 465.7557 -372.5292 -58.6598 11.5222 9 -18.7897 -47.7608 56.4320 -3.3729 10 -12.6480 -17.9777 10.3970 -6.7429 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5107 -0.1854 -0.3706 1.0668 0.7112 2 -0.0122 -0.0019 -0.0453 0.0593 0.0396 3 -0.0159 -0.0168 -0.0607 0.0934 0.0623 4 -0.0011 -0.0304 -0.0816 0.1131 0.0754 5 -0.0076 -0.0062 -0.0178 0.0315 0.0210 6 -0.0038 -0.0177 -0.0890 0.1104 0.0736 7 -0.0117 -0.0104 -0.0273 0.0494 0.0329 8 -0.0410 -0.0172 -0.0019 0.0600 0.0400 9 -0.0049 -0.0027 -0.0052 0.0129 0.0086 10 -0.0004 -0.0019 -0.0007 0.0031 0.0021 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1298 eV 300.21 nm f=0.7115 =0.000 113 -> 114 0.69911 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50949391 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 4.6118 eV 268.84 nm f=0.0394 =0.000 109 -> 114 0.38466 112 -> 114 0.16661 113 -> 115 0.49022 113 -> 116 0.16917 113 -> 117 -0.18836 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6250 eV 268.08 nm f=0.0622 =0.000 112 -> 114 0.67690 113 -> 115 -0.13539 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8813 eV 254.00 nm f=0.0749 =0.000 109 -> 114 -0.36790 113 -> 115 0.45479 113 -> 116 -0.12455 113 -> 117 0.31562 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9469 eV 250.63 nm f=0.0210 =0.000 111 -> 114 0.69485 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1017 eV 243.02 nm f=0.0730 =0.000 110 -> 118 0.23264 112 -> 115 -0.36731 112 -> 116 0.44322 113 -> 116 -0.23125 113 -> 117 -0.11756 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1701 eV 239.81 nm f=0.0329 =0.000 106 -> 114 -0.15106 107 -> 114 0.14523 110 -> 114 0.63840 112 -> 116 -0.10597 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2730 eV 235.13 nm f=0.0399 =0.000 103 -> 114 -0.11493 106 -> 114 -0.27487 107 -> 114 0.47509 107 -> 115 0.11101 108 -> 114 -0.14281 109 -> 114 0.19389 110 -> 114 -0.18714 113 -> 116 -0.12651 113 -> 117 0.17402 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2928 eV 234.25 nm f=0.0086 =0.000 112 -> 115 -0.35847 113 -> 116 0.56381 113 -> 117 0.10276 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3578 eV 231.41 nm f=0.0021 =0.000 108 -> 114 -0.12025 110 -> 114 0.10247 110 -> 115 -0.11293 110 -> 118 0.12149 111 -> 115 -0.14853 112 -> 115 0.38142 112 -> 116 0.35737 112 -> 117 0.17836 113 -> 116 0.21525 113 -> 117 0.17815 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99850 -24.75926 -24.75277 -19.17539 -14.44975 Alpha occ. eigenvalues -- -14.38467 -14.37676 -14.36501 -14.35446 -10.30145 Alpha occ. eigenvalues -- -10.29824 -10.29344 -10.28832 -10.26987 -10.26022 Alpha occ. eigenvalues -- -10.25673 -10.25618 -10.25353 -10.25000 -10.24775 Alpha occ. eigenvalues -- -10.24371 -10.23864 -10.23680 -10.23348 -10.23311 Alpha occ. eigenvalues -- -10.22691 -10.22600 -10.22518 -10.22357 -10.22229 Alpha occ. eigenvalues -- -10.19578 -8.03161 -5.97739 -5.97374 -5.97135 Alpha occ. eigenvalues -- -1.26853 -1.26354 -1.11639 -1.06887 -1.01283 Alpha occ. eigenvalues -- -0.94388 -0.93754 -0.90844 -0.90742 -0.87477 Alpha occ. eigenvalues -- -0.85317 -0.83817 -0.82747 -0.80368 -0.79216 Alpha occ. eigenvalues -- -0.78426 -0.76648 -0.75608 -0.69907 -0.68527 Alpha occ. eigenvalues -- -0.66879 -0.65967 -0.65190 -0.65149 -0.63092 Alpha occ. eigenvalues -- -0.61896 -0.61409 -0.58599 -0.58291 -0.57004 Alpha occ. eigenvalues -- -0.56332 -0.55932 -0.54519 -0.53940 -0.52305 Alpha occ. eigenvalues -- -0.51194 -0.50565 -0.50082 -0.49431 -0.49213 Alpha occ. eigenvalues -- -0.48278 -0.47899 -0.46855 -0.46532 -0.46317 Alpha occ. eigenvalues -- -0.45484 -0.45340 -0.45204 -0.44666 -0.44297 Alpha occ. eigenvalues -- -0.43638 -0.42685 -0.42403 -0.41948 -0.40957 Alpha occ. eigenvalues -- -0.40276 -0.39885 -0.39646 -0.38937 -0.38544 Alpha occ. eigenvalues -- -0.38099 -0.37969 -0.37403 -0.36737 -0.36097 Alpha occ. eigenvalues -- -0.35720 -0.35536 -0.32135 -0.31860 -0.31081 Alpha occ. eigenvalues -- -0.30630 -0.30527 -0.30380 -0.29075 -0.28513 Alpha occ. eigenvalues -- -0.27843 -0.26383 -0.24968 Alpha virt. eigenvalues -- -0.07888 -0.04777 -0.03763 -0.03075 -0.01939 Alpha virt. eigenvalues -- -0.00901 -0.00580 -0.00056 0.00794 0.01149 Alpha virt. eigenvalues -- 0.01277 0.01461 0.01628 0.01739 0.02210 Alpha virt. eigenvalues -- 0.02940 0.03062 0.03224 0.03424 0.03490 Alpha virt. eigenvalues -- 0.03716 0.04235 0.04802 0.05026 0.05274 Alpha virt. eigenvalues -- 0.05809 0.05876 0.06225 0.06334 0.06891 Alpha virt. eigenvalues -- 0.07021 0.07224 0.07669 0.07971 0.08274 Alpha virt. eigenvalues -- 0.08463 0.08770 0.08927 0.09066 0.09546 Alpha virt. eigenvalues -- 0.09770 0.09995 0.10554 0.10663 0.10722 Alpha virt. eigenvalues -- 0.10974 0.11209 0.11438 0.11563 0.11844 Alpha virt. eigenvalues -- 0.12005 0.12401 0.12431 0.12742 0.12902 Alpha virt. eigenvalues -- 0.13038 0.13181 0.13271 0.13384 0.13542 Alpha virt. eigenvalues -- 0.13736 0.13954 0.14120 0.14210 0.14335 Alpha virt. eigenvalues -- 0.14643 0.14913 0.15018 0.15276 0.15585 Alpha virt. eigenvalues -- 0.15757 0.15827 0.16143 0.16211 0.16482 Alpha virt. eigenvalues -- 0.16673 0.16891 0.17115 0.17246 0.17630 Alpha virt. eigenvalues -- 0.17895 0.18042 0.18128 0.18356 0.18619 Alpha virt. eigenvalues -- 0.18927 0.19228 0.19333 0.19474 0.19675 Alpha virt. eigenvalues -- 0.19829 0.20248 0.20371 0.20914 0.21038 Alpha virt. eigenvalues -- 0.21201 0.21343 0.21640 0.21689 0.21890 Alpha virt. eigenvalues -- 0.22379 0.22409 0.22800 0.23014 0.23232 Alpha virt. eigenvalues -- 0.23521 0.23662 0.23904 0.24229 0.24435 Alpha virt. eigenvalues -- 0.24941 0.24986 0.25160 0.25234 0.25533 Alpha virt. eigenvalues -- 0.25650 0.25770 0.25954 0.26012 0.26721 Alpha virt. eigenvalues -- 0.26793 0.26935 0.27090 0.27193 0.27279 Alpha virt. eigenvalues -- 0.27617 0.27742 0.27968 0.28071 0.28438 Alpha virt. eigenvalues -- 0.28523 0.28598 0.28754 0.29082 0.29446 Alpha virt. eigenvalues -- 0.29630 0.29821 0.29914 0.30199 0.30336 Alpha virt. eigenvalues -- 0.30752 0.30974 0.31050 0.31526 0.31753 Alpha virt. eigenvalues -- 0.31936 0.32208 0.32435 0.32822 0.33038 Alpha virt. eigenvalues -- 0.33468 0.33963 0.34096 0.34205 0.34287 Alpha virt. eigenvalues -- 0.34660 0.34999 0.35186 0.35555 0.35762 Alpha virt. eigenvalues -- 0.36180 0.36255 0.36667 0.36937 0.37518 Alpha virt. eigenvalues -- 0.37691 0.38231 0.38515 0.38688 0.38973 Alpha virt. eigenvalues -- 0.39197 0.39336 0.39943 0.40355 0.40695 Alpha virt. eigenvalues -- 0.40925 0.41204 0.41654 0.41862 0.42085 Alpha virt. eigenvalues -- 0.42263 0.42307 0.42632 0.42912 0.43387 Alpha virt. eigenvalues -- 0.44016 0.44206 0.44564 0.44911 0.45190 Alpha virt. eigenvalues -- 0.45536 0.45707 0.45928 0.46412 0.46724 Alpha virt. eigenvalues -- 0.46993 0.47486 0.47658 0.47763 0.48214 Alpha virt. eigenvalues -- 0.48560 0.48696 0.49174 0.49609 0.50028 Alpha virt. eigenvalues -- 0.50170 0.50332 0.50548 0.51291 0.51574 Alpha virt. eigenvalues -- 0.51905 0.52153 0.52316 0.52796 0.53019 Alpha virt. eigenvalues -- 0.53634 0.53930 0.54085 0.54821 0.55163 Alpha virt. eigenvalues -- 0.55557 0.55652 0.56180 0.56424 0.56698 Alpha virt. eigenvalues -- 0.57018 0.57138 0.58018 0.58501 0.58597 Alpha virt. eigenvalues -- 0.59025 0.59588 0.59777 0.60025 0.60221 Alpha virt. eigenvalues -- 0.60646 0.60801 0.61099 0.61821 0.62054 Alpha virt. eigenvalues -- 0.62288 0.62670 0.62732 0.63487 0.63809 Alpha virt. eigenvalues -- 0.64065 0.64390 0.64797 0.65264 0.65349 Alpha virt. eigenvalues -- 0.65788 0.66108 0.66262 0.66759 0.66824 Alpha virt. eigenvalues -- 0.67510 0.67712 0.67739 0.68165 0.68431 Alpha virt. eigenvalues -- 0.68744 0.69126 0.69369 0.69744 0.69975 Alpha virt. eigenvalues -- 0.70368 0.70979 0.71266 0.71471 0.72023 Alpha virt. eigenvalues -- 0.72480 0.72734 0.73014 0.73470 0.73869 Alpha virt. eigenvalues -- 0.74032 0.74391 0.74621 0.74748 0.74963 Alpha virt. eigenvalues -- 0.75363 0.75755 0.75995 0.76634 0.76829 Alpha virt. eigenvalues -- 0.77133 0.77282 0.77538 0.78115 0.78369 Alpha virt. eigenvalues -- 0.78528 0.78886 0.79140 0.79695 0.79948 Alpha virt. eigenvalues -- 0.80199 0.80639 0.81166 0.81608 0.81913 Alpha virt. eigenvalues -- 0.82064 0.82381 0.82680 0.83014 0.83102 Alpha virt. eigenvalues -- 0.83316 0.83787 0.84002 0.84578 0.84792 Alpha virt. eigenvalues -- 0.85440 0.85563 0.86375 0.86449 0.86952 Alpha virt. eigenvalues -- 0.87428 0.87704 0.88024 0.88565 0.88735 Alpha virt. eigenvalues -- 0.88993 0.89246 0.89542 0.89662 0.90084 Alpha virt. eigenvalues -- 0.90291 0.90389 0.90749 0.91040 0.91407 Alpha virt. eigenvalues -- 0.91542 0.92072 0.92467 0.92928 0.93486 Alpha virt. eigenvalues -- 0.93592 0.93838 0.94184 0.95000 0.95091 Alpha virt. eigenvalues -- 0.95495 0.95793 0.96052 0.96263 0.96650 Alpha virt. eigenvalues -- 0.97006 0.97658 0.98015 0.98117 0.98321 Alpha virt. eigenvalues -- 0.98902 0.99410 0.99758 1.00163 1.00513 Alpha virt. eigenvalues -- 1.00548 1.01002 1.01472 1.02154 1.02670 Alpha virt. eigenvalues -- 1.02981 1.03500 1.03791 1.04219 1.04394 Alpha virt. eigenvalues -- 1.05297 1.05650 1.05859 1.06082 1.06232 Alpha virt. eigenvalues -- 1.06843 1.07725 1.08008 1.08243 1.08735 Alpha virt. eigenvalues -- 1.09197 1.10395 1.10479 1.10681 1.11097 Alpha virt. eigenvalues -- 1.11504 1.11813 1.12220 1.12864 1.12925 Alpha virt. eigenvalues -- 1.13923 1.14674 1.15556 1.15903 1.16241 Alpha virt. eigenvalues -- 1.17081 1.17429 1.17838 1.18289 1.18779 Alpha virt. eigenvalues -- 1.19047 1.19435 1.20255 1.20727 1.21100 Alpha virt. eigenvalues -- 1.21434 1.21633 1.22608 1.23036 1.23264 Alpha virt. eigenvalues -- 1.23913 1.24684 1.25078 1.25629 1.25692 Alpha virt. eigenvalues -- 1.26641 1.27401 1.27903 1.28152 1.28768 Alpha virt. eigenvalues -- 1.30010 1.30122 1.30869 1.31209 1.31347 Alpha virt. eigenvalues -- 1.32693 1.32944 1.34105 1.34288 1.34938 Alpha virt. eigenvalues -- 1.35578 1.35708 1.36008 1.36561 1.36996 Alpha virt. eigenvalues -- 1.37526 1.39369 1.39627 1.39826 1.40223 Alpha virt. eigenvalues -- 1.40829 1.41698 1.42204 1.42552 1.42800 Alpha virt. eigenvalues -- 1.43461 1.43805 1.44159 1.44609 1.44834 Alpha virt. eigenvalues -- 1.45797 1.46059 1.46995 1.47138 1.47635 Alpha virt. eigenvalues -- 1.48163 1.48762 1.49594 1.49831 1.50441 Alpha virt. eigenvalues -- 1.51185 1.51976 1.52518 1.52732 1.52913 Alpha virt. eigenvalues -- 1.53702 1.53910 1.54971 1.56293 1.56980 Alpha virt. eigenvalues -- 1.57734 1.58212 1.58422 1.58724 1.60359 Alpha virt. eigenvalues -- 1.60762 1.61159 1.62325 1.63116 1.64382 Alpha virt. eigenvalues -- 1.65169 1.65812 1.67062 1.67591 1.68113 Alpha virt. eigenvalues -- 1.68759 1.69217 1.69889 1.71299 1.71986 Alpha virt. eigenvalues -- 1.72293 1.73205 1.73573 1.74058 1.74600 Alpha virt. eigenvalues -- 1.76126 1.77364 1.77644 1.78296 1.79427 Alpha virt. eigenvalues -- 1.79930 1.80315 1.81259 1.81841 1.82345 Alpha virt. eigenvalues -- 1.83776 1.84865 1.85170 1.86872 1.87270 Alpha virt. eigenvalues -- 1.88067 1.88387 1.89331 1.89423 1.90510 Alpha virt. eigenvalues -- 1.90799 1.91649 1.93238 1.94464 1.96029 Alpha virt. eigenvalues -- 1.96776 1.97206 1.98795 2.00051 2.00262 Alpha virt. eigenvalues -- 2.00748 2.01775 2.02307 2.02737 2.04123 Alpha virt. eigenvalues -- 2.04741 2.04959 2.06343 2.06821 2.07737 Alpha virt. eigenvalues -- 2.08967 2.09566 2.10436 2.10602 2.11069 Alpha virt. eigenvalues -- 2.11826 2.13226 2.14797 2.16047 2.17300 Alpha virt. eigenvalues -- 2.17614 2.18074 2.19403 2.19695 2.20322 Alpha virt. eigenvalues -- 2.22739 2.23680 2.25753 2.26330 2.27401 Alpha virt. eigenvalues -- 2.28013 2.29627 2.30761 2.31191 2.32094 Alpha virt. eigenvalues -- 2.33200 2.34991 2.36512 2.37313 2.37751 Alpha virt. eigenvalues -- 2.38831 2.39547 2.40516 2.42176 2.42407 Alpha virt. eigenvalues -- 2.43406 2.45782 2.46075 2.46759 2.48404 Alpha virt. eigenvalues -- 2.48951 2.49985 2.50853 2.52138 2.53477 Alpha virt. eigenvalues -- 2.54229 2.54497 2.55165 2.56214 2.56757 Alpha virt. eigenvalues -- 2.58018 2.59569 2.61334 2.61899 2.62777 Alpha virt. eigenvalues -- 2.65363 2.65641 2.67334 2.68248 2.68704 Alpha virt. eigenvalues -- 2.69679 2.70790 2.71938 2.74962 2.76302 Alpha virt. eigenvalues -- 2.77798 2.79597 2.80281 2.83961 2.84234 Alpha virt. eigenvalues -- 2.84387 2.86150 2.89401 2.89672 2.89994 Alpha virt. eigenvalues -- 2.90392 2.90616 2.92047 2.92256 2.92965 Alpha virt. eigenvalues -- 2.94083 2.94722 2.95341 2.96398 2.96922 Alpha virt. eigenvalues -- 2.97512 2.97854 2.99034 2.99450 2.99926 Alpha virt. eigenvalues -- 3.02943 3.03620 3.04842 3.04899 3.06098 Alpha virt. eigenvalues -- 3.08502 3.08833 3.10141 3.11235 3.12180 Alpha virt. eigenvalues -- 3.12481 3.13902 3.15048 3.15229 3.15899 Alpha virt. eigenvalues -- 3.16206 3.17244 3.18402 3.19476 3.19705 Alpha virt. eigenvalues -- 3.20110 3.21124 3.22791 3.23708 3.24153 Alpha virt. eigenvalues -- 3.25207 3.26983 3.27649 3.28302 3.29061 Alpha virt. eigenvalues -- 3.30421 3.30619 3.31204 3.32170 3.32610 Alpha virt. eigenvalues -- 3.33987 3.34715 3.35106 3.35729 3.36963 Alpha virt. eigenvalues -- 3.37158 3.37721 3.38252 3.39117 3.40520 Alpha virt. eigenvalues -- 3.40803 3.41400 3.41711 3.42123 3.42391 Alpha virt. eigenvalues -- 3.43514 3.44055 3.44705 3.45242 3.45635 Alpha virt. eigenvalues -- 3.46199 3.46819 3.47372 3.47972 3.48799 Alpha virt. eigenvalues -- 3.49199 3.49413 3.50087 3.50279 3.51314 Alpha virt. eigenvalues -- 3.51813 3.53376 3.53624 3.53831 3.55075 Alpha virt. eigenvalues -- 3.55511 3.56550 3.56833 3.57614 3.58553 Alpha virt. eigenvalues -- 3.58913 3.59206 3.59906 3.60515 3.61080 Alpha virt. eigenvalues -- 3.61183 3.61665 3.62301 3.62831 3.63340 Alpha virt. eigenvalues -- 3.64374 3.64404 3.65086 3.65540 3.66516 Alpha virt. eigenvalues -- 3.66554 3.67472 3.67919 3.68893 3.69352 Alpha virt. eigenvalues -- 3.69794 3.70396 3.71025 3.71316 3.72042 Alpha virt. eigenvalues -- 3.73085 3.73258 3.73573 3.74068 3.75255 Alpha virt. eigenvalues -- 3.75471 3.76785 3.77957 3.78809 3.79069 Alpha virt. eigenvalues -- 3.79330 3.79401 3.80227 3.81752 3.82509 Alpha virt. eigenvalues -- 3.83041 3.84093 3.85092 3.86074 3.86548 Alpha virt. eigenvalues -- 3.87289 3.88462 3.89137 3.89329 3.89563 Alpha virt. eigenvalues -- 3.91103 3.91395 3.92615 3.93498 3.93904 Alpha virt. eigenvalues -- 3.94744 3.96494 3.98144 3.99232 3.99799 Alpha virt. eigenvalues -- 4.02047 4.02488 4.03623 4.04126 4.05092 Alpha virt. eigenvalues -- 4.06297 4.07140 4.08169 4.08429 4.08747 Alpha virt. eigenvalues -- 4.09278 4.10017 4.10937 4.12664 4.13699 Alpha virt. eigenvalues -- 4.14365 4.14905 4.17186 4.17949 4.18438 Alpha virt. eigenvalues -- 4.19968 4.21495 4.21866 4.23776 4.25222 Alpha virt. eigenvalues -- 4.27067 4.27177 4.31728 4.33217 4.35265 Alpha virt. eigenvalues -- 4.37731 4.42179 4.43804 4.45399 4.52377 Alpha virt. eigenvalues -- 4.53125 4.53989 4.56078 4.58151 4.60924 Alpha virt. eigenvalues -- 4.66824 4.69559 4.70651 4.77359 4.80704 Alpha virt. eigenvalues -- 4.82258 4.83177 4.83395 4.86315 4.87980 Alpha virt. eigenvalues -- 4.91260 4.97547 5.00571 5.03387 5.04954 Alpha virt. eigenvalues -- 5.07143 5.08938 5.10286 5.11692 5.12486 Alpha virt. eigenvalues -- 5.12590 5.15147 5.16586 5.19517 5.19878 Alpha virt. eigenvalues -- 5.22951 5.24766 5.28388 5.29846 5.30664 Alpha virt. eigenvalues -- 5.34789 5.38140 5.40374 5.42944 5.48628 Alpha virt. eigenvalues -- 5.54755 5.56591 5.62932 5.65490 5.73698 Alpha virt. eigenvalues -- 5.76030 5.81822 5.96717 6.00359 6.39408 Alpha virt. eigenvalues -- 6.47325 6.54116 6.65959 6.80955 6.87846 Alpha virt. eigenvalues -- 7.02093 7.15841 7.19703 7.31508 7.55199 Alpha virt. eigenvalues -- 8.20501 8.27919 8.28854 8.29357 8.31937 Alpha virt. eigenvalues -- 8.32375 8.37330 8.37721 8.39482 8.40012 Alpha virt. eigenvalues -- 8.42774 8.43568 8.44484 8.45414 8.46029 Alpha virt. eigenvalues -- 8.48822 8.51188 8.51374 8.52484 8.53402 Alpha virt. eigenvalues -- 8.54293 8.54909 8.55924 8.57306 8.57729 Alpha virt. eigenvalues -- 8.59188 8.60459 8.61456 8.62434 8.64658 Alpha virt. eigenvalues -- 8.68269 8.69107 8.69571 8.71648 8.72275 Alpha virt. eigenvalues -- 8.73325 8.73450 8.77022 8.78213 8.78841 Alpha virt. eigenvalues -- 8.79273 8.80898 8.82065 8.84191 8.86384 Alpha virt. eigenvalues -- 8.87220 8.89144 8.90398 8.92855 8.93597 Alpha virt. eigenvalues -- 8.97532 9.00503 9.10020 9.17175 9.21448 Alpha virt. eigenvalues -- 9.24026 9.27431 9.30528 9.52869 9.60769 Alpha virt. eigenvalues -- 9.78062 9.82920 17.41125 17.80293 17.91989 Alpha virt. eigenvalues -- 23.78406 23.82139 23.94793 23.99489 24.06454 Alpha virt. eigenvalues -- 24.08285 24.09823 24.10762 24.11560 24.13610 Alpha virt. eigenvalues -- 24.14580 24.15467 24.16373 24.18756 24.21988 Alpha virt. eigenvalues -- 24.23907 24.26038 24.26899 24.27826 24.32242 Alpha virt. eigenvalues -- 24.32972 24.37002 35.69949 35.71463 35.81657 Alpha virt. eigenvalues -- 35.83847 35.95122 50.28301 66.97353 67.01600 Alpha virt. eigenvalues -- 189.55390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.312132 -0.007460 0.000009 0.014504 -0.018118 -0.005438 2 F -0.007460 9.254706 0.000190 -0.003948 -0.001592 -0.002249 3 F 0.000009 0.000190 9.333162 0.002992 0.000855 0.000148 4 O 0.014504 -0.003948 0.002992 8.583183 0.061938 -0.034782 5 N -0.018118 -0.001592 0.000855 0.061938 6.861748 -0.369129 6 N -0.005438 -0.002249 0.000148 -0.034782 -0.369129 7.647139 7 N 0.000150 -0.000260 0.001313 -0.005346 0.060460 -0.018225 8 N -0.232808 0.000206 -0.000030 0.049596 -0.009671 0.001466 9 N 0.000054 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006575 -0.002261 0.001503 0.020224 0.024715 0.251617 11 C -0.010399 -0.010353 -0.016525 -0.029813 0.230797 -0.190578 12 C 0.254152 -0.060674 -0.000357 -0.008845 -0.483881 -0.191170 13 C 0.129535 -0.104928 -0.041623 0.002009 -0.201510 0.044846 14 C 0.263751 -0.030275 0.003581 -0.060644 -0.007172 -0.067891 15 C -0.172770 -0.029023 -0.003339 0.110058 -0.011244 -0.003273 16 C -1.876300 0.028232 0.000149 0.058197 0.001356 -0.008332 17 C -3.645345 -0.002198 -0.000004 -0.065336 -0.000130 0.026090 18 C 3.095644 0.005793 0.000015 -0.033053 0.014017 -0.023960 19 C -0.017525 -0.000000 -0.000000 -0.000454 -0.000260 0.000304 20 C 0.320073 -0.000038 -0.000002 0.005453 0.002611 -0.002694 21 C -0.255541 -0.000024 0.000000 0.000018 -0.000179 0.002000 22 C -0.040139 -0.000002 -0.000000 0.002916 -0.000469 0.000309 23 C -0.042150 -0.000002 0.000000 0.001017 -0.000870 0.000698 24 C -0.066045 -0.000004 0.000002 -0.003441 0.000809 -0.000324 25 C 0.357534 0.000074 -0.000003 0.036110 0.000323 -0.009872 26 C -0.049455 0.044823 -0.066663 -0.101582 0.002698 0.177132 27 C 0.053692 0.017567 -0.024432 -0.035748 0.230142 0.076473 28 C 0.022663 -0.004111 0.286723 0.081998 0.094666 -0.010981 29 C -0.006486 0.082347 -0.181091 0.030623 0.034821 0.016835 30 C -0.024254 -0.008775 0.033994 -0.016683 0.040340 -0.012635 31 C -0.109990 0.147779 0.018532 -0.065366 0.105238 0.008015 32 H 0.000481 -0.000050 -0.000049 0.001250 0.018698 -0.047388 33 H -0.000164 0.003742 -0.002021 -0.001861 -0.072813 0.007256 34 H -0.001400 -0.002107 0.000563 -0.020137 -0.097392 0.139409 35 H -0.163834 0.016487 0.000174 -0.011754 -0.000698 -0.009566 36 H -0.196369 -0.000041 -0.000000 -0.000004 -0.000950 0.000606 37 H 0.013340 0.000003 0.000000 -0.000297 0.000360 -0.000159 38 H 0.000608 -0.000000 0.000000 0.000041 0.000002 0.000006 39 H 0.000068 0.000000 -0.000000 -0.000382 -0.000126 0.000447 40 H 0.003270 0.000056 -0.000012 0.003139 0.004917 -0.009665 41 H -0.000145 -0.001355 -0.024376 -0.004703 0.014021 -0.016491 42 H 0.000033 -0.001489 -0.015529 -0.000543 -0.000049 -0.000164 43 H 0.001032 -0.025821 -0.001591 0.000175 -0.001625 0.000273 44 H -0.004121 0.001230 -0.000095 0.005694 0.023668 -0.019810 45 H -0.103979 -0.002116 0.000037 -0.001249 -0.068808 0.039371 46 H -0.003618 -0.001779 0.000614 -0.013552 -0.003250 0.002353 47 H -0.013191 0.000477 -0.000192 0.000294 -0.000654 0.000503 48 H -0.001724 0.003871 -0.001142 0.005440 0.001983 -0.002114 7 8 9 10 11 12 1 S 0.000150 -0.232808 0.000054 0.006575 -0.010399 0.254152 2 F -0.000260 0.000206 0.000000 -0.002261 -0.010353 -0.060674 3 F 0.001313 -0.000030 0.000000 0.001503 -0.016525 -0.000357 4 O -0.005346 0.049596 0.000000 0.020224 -0.029813 -0.008845 5 N 0.060460 -0.009671 0.000000 0.024715 0.230797 -0.483881 6 N -0.018225 0.001466 -0.000000 0.251617 -0.190578 -0.191170 7 N 7.042888 -0.000568 0.000000 0.277414 0.048990 0.074996 8 N -0.000568 7.151338 0.000034 0.001892 0.006877 0.202070 9 N 0.000000 0.000034 7.049209 0.000000 -0.000000 -0.000002 10 C 0.277414 0.001892 0.000000 5.086732 -0.327481 -0.056083 11 C 0.048990 0.006877 -0.000000 -0.327481 6.618909 -1.351254 12 C 0.074996 0.202070 -0.000002 -0.056083 -1.351254 14.608983 13 C 0.005566 -0.026597 -0.000008 -0.057049 0.419218 -2.904741 14 C 0.008266 -0.295331 0.000027 -0.033652 -0.054163 1.050996 15 C 0.000487 0.151600 -0.000000 0.000861 -0.013966 -0.175359 16 C 0.004106 0.432354 -0.000167 -0.020539 0.025001 0.244379 17 C -0.000432 0.111026 -0.000174 -0.004983 0.004760 -0.114841 18 C 0.000867 -0.313162 -0.004090 0.001539 -0.012943 -0.115308 19 C -0.000003 -0.001521 -0.322178 -0.000222 0.000073 0.001107 20 C 0.000098 -0.230674 0.032004 -0.000862 0.000599 0.002953 21 C -0.000075 -0.104406 0.001702 -0.000696 0.000069 -0.008886 22 C -0.000015 -0.030789 -0.053243 -0.000164 0.000279 0.004987 23 C 0.000005 0.019030 0.663651 -0.000134 -0.000157 0.006750 24 C -0.000005 0.048969 -0.034198 -0.000796 0.001439 -0.004617 25 C -0.000093 0.124891 0.004110 0.003754 -0.000334 0.045941 26 C -0.010273 0.041296 -0.000003 0.032938 0.305502 -2.293657 27 C -0.004349 -0.039711 0.000001 0.054513 -0.036999 -1.605793 28 C 0.020002 -0.004595 0.000000 0.030795 -0.203731 0.291668 29 C -0.011280 0.000831 -0.000000 0.000414 0.077131 -0.302489 30 C 0.005817 -0.009840 0.000000 0.001788 -0.051027 -0.543995 31 C -0.002774 -0.004993 -0.000000 0.002309 -0.022206 -0.873963 32 H -0.023140 0.000194 0.000000 0.412666 -0.035026 0.058305 33 H -0.008903 0.000225 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0.001032 -0.004121 -0.103979 -0.003618 -0.013191 -0.001724 2 F -0.025821 0.001230 -0.002116 -0.001779 0.000477 0.003871 3 F -0.001591 -0.000095 0.000037 0.000614 -0.000192 -0.001142 4 O 0.000175 0.005694 -0.001249 -0.013552 0.000294 0.005440 5 N -0.001625 0.023668 -0.068808 -0.003250 -0.000654 0.001983 6 N 0.000273 -0.019810 0.039371 0.002353 0.000503 -0.002114 7 N 0.000140 -0.008384 0.006559 0.000070 0.000047 0.000154 8 N -0.000187 0.019576 -0.045346 -0.018254 0.012512 0.008357 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000134 0.004391 -0.032757 -0.001585 0.000255 0.001159 11 C 0.000158 0.055964 0.020153 0.005669 -0.001046 -0.010247 12 C 0.003635 0.450755 0.147120 -0.033355 -0.030279 0.025521 13 C 0.004138 -0.188064 -0.035932 -0.016853 -0.020199 0.000839 14 C -0.002775 0.034753 0.074878 0.008573 -0.106524 -0.149922 15 C 0.003626 0.008646 -0.078567 0.315419 0.554588 0.509038 16 C -0.002850 -0.003414 0.226618 0.039820 0.010288 -0.095220 17 C -0.000048 -0.002764 0.068759 -0.007711 0.020531 -0.008038 18 C -0.000509 -0.000179 -0.085645 -0.015727 -0.046696 0.002131 19 C 0.000000 0.000089 0.001653 0.000055 -0.000012 -0.000003 20 C -0.000022 -0.001386 0.005811 -0.002408 -0.004102 0.003131 21 C -0.000014 -0.000467 0.003586 0.002513 -0.002194 0.000164 22 C -0.000001 -0.000043 -0.001146 0.000795 -0.000263 0.000074 23 C 0.000001 0.000018 0.005249 0.001222 -0.000197 -0.000144 24 C 0.000007 0.000613 0.005434 -0.000149 0.002205 -0.001678 25 C 0.000026 0.000303 -0.016809 0.007677 0.001973 -0.002740 26 C -0.006575 -0.014318 -0.069768 0.058118 0.019729 -0.007611 27 C 0.012672 -0.022193 0.021713 0.013807 -0.002893 0.034839 28 C -0.007668 -0.009407 0.004743 -0.010703 -0.008401 -0.006325 29 C -0.100284 0.008872 -0.000700 -0.003776 0.003282 0.013945 30 C 0.403614 0.033909 -0.011409 0.001925 0.004441 0.023020 31 C -0.030102 0.022861 -0.030170 -0.003715 0.018004 0.063191 32 H -0.000052 0.002172 -0.006064 -0.000138 0.000013 0.000038 33 H -0.000586 -0.023769 0.019193 0.000232 -0.000302 -0.000674 34 H 0.000158 -0.010723 0.040817 0.014250 0.000183 -0.005678 35 H -0.005979 -0.029692 0.032174 0.008262 -0.034696 -0.017646 36 H -0.000003 -0.000783 -0.001697 -0.000627 0.001292 -0.000382 37 H 0.000000 0.000230 0.000642 0.000410 -0.000365 0.000005 38 H 0.000000 -0.000009 -0.000191 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000006 0.000031 0.000314 -0.000042 -0.000025 40 H 0.000003 0.001088 -0.005869 -0.009297 0.002198 0.001363 41 H 0.001226 0.001057 -0.006589 -0.001600 -0.000133 -0.001175 42 H -0.000426 0.000017 -0.000332 -0.000088 0.000079 -0.000802 43 H 0.685467 -0.002721 0.000645 0.000281 0.000226 -0.001661 44 H -0.002721 0.754427 -0.119606 -0.003714 0.001596 0.003698 45 H 0.000645 -0.119606 0.854996 0.008976 -0.004444 -0.006274 46 H 0.000281 -0.003714 0.008976 0.680016 -0.026512 -0.053231 47 H 0.000226 0.001596 -0.004444 -0.026512 0.618377 -0.007272 48 H -0.001661 0.003698 -0.006274 -0.053231 -0.007272 0.652546 Mulliken charges: 1 1 S -0.780528 2 F -0.304644 3 F -0.305478 4 O -0.557347 5 N 0.519407 6 N -0.386409 7 N -0.466510 8 N -0.022560 9 N -0.327261 10 C 0.360587 11 C 0.208319 12 C -0.505032 13 C -0.044858 14 C -0.094138 15 C -0.433866 16 C 1.208092 17 C 0.691527 18 C -0.326939 19 C -0.838243 20 C 0.794642 21 C -0.195330 22 C -0.352101 23 C 1.228005 24 C -0.511768 25 C 0.021828 26 C 0.519772 27 C -0.319823 28 C -0.080609 29 C 0.171497 30 C -0.334219 31 C 0.218229 32 H -0.009827 33 H 0.018374 34 H 0.577578 35 H 0.086862 36 H 0.015875 37 H 0.014778 38 H 0.053046 39 H 0.066178 40 H -0.037377 41 H 0.011825 42 H 0.072932 43 H 0.074133 44 H 0.030042 45 H 0.146316 46 H 0.060315 47 H 0.037487 48 H 0.027221 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.780528 2 F -0.304644 3 F -0.305478 4 O 0.020230 5 N 0.519407 6 N -0.386409 7 N -0.466510 8 N -0.022560 9 N -0.327261 10 C 0.350760 11 C 0.226693 12 C -0.328674 13 C -0.044858 14 C -0.007275 15 C -0.308843 16 C 1.208092 17 C 0.707401 18 C -0.326939 19 C -0.838243 20 C 0.794642 21 C -0.180551 22 C -0.299055 23 C 1.228005 24 C -0.445591 25 C -0.015549 26 C 0.519772 27 C -0.307998 28 C -0.080609 29 C 0.244429 30 C -0.260085 31 C 0.218229 Electronic spatial extent (au): = 99755.2013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4533 Y= 0.9540 Z= -3.0573 Tot= 12.8585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.4029 YY= -192.9876 ZZ= -234.8075 XY= -101.5598 XZ= -93.2005 YZ= -3.2203 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3298 YY= 17.7451 ZZ= -24.0749 XY= -101.5598 XZ= -93.2005 YZ= -3.2203 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -320.6911 YYY= -5083.2450 ZZZ= -3941.6594 XYY= -1042.2207 XXY= -1700.8596 XXZ= -1233.0286 XZZ= -1030.4661 YZZ= -1542.2213 YYZ= -1167.2149 XYZ= -585.1216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4246.4160 YYYY= -93495.4990 ZZZZ= -59243.6359 XXXY= -2326.2349 XXXZ= -2947.4222 YYYX= -12047.1924 YYYZ= -26899.3567 ZZZX= -12699.8284 ZZZY= -23909.5510 XXYY= -16329.4475 XXZZ= -11107.0771 YYZZ= -21404.8651 XXYZ= -8535.5896 YYXZ= -5141.5284 ZZXY= -5618.3951 N-N= 3.134803003752D+03 E-N=-1.047655582078D+04 KE= 1.788436964280D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,-2.995383,7. 984563,6.706577\F,0,-2.013901,10.796819,2.824169\F,0,2.464228,9.475804 ,0.054689\O,0,1.049265,8.39419,4.507856\N,0,1.082879,11.160503,5.09520 7\N,0,2.109131,10.876173,5.923562\N,0,2.699875,12.491265,4.453074\N,0, -0.529463,7.361479,6.476718\N,0,3.81489,4.263589,11.912351\C,0,3.05101 8,11.701035,5.500377\C,0,1.453044,12.115846,4.224253\C,0,-0.14442,10.4 04213,5.144753\C,0,-0.083991,9.167699,4.205087\C,0,-1.387619,8.322159, 4.372804\C,0,-1.376694,7.09989,3.447591\C,0,-1.519711,7.874378,5.80028 7\C,0,-2.20139,7.296839,8.062147\C,0,-0.888186,7.035688,7.764752\C,0,3 .015956,4.735887,11.210893\C,0,0.1117,6.450421,8.664229\C,0,-0.089876, 6.417073,10.052485\C,0,0.857223,5.852488,10.892014\C,0,2.034405,5.3155 56,10.349295\C,0,2.251685,5.35056,8.964497\C,0,1.295001,5.914457,8.134 172\C,0,0.063133,9.644426,2.76908\C,0,1.203947,9.323248,2.033711\C,0,1 .35099,9.800107,0.739065\C,0,0.39472,10.599315,0.128563\C,0,-0.748825, 10.926074,0.851649\C,0,-0.893627,10.448149,2.1451\H,0,4.024544,11.7373 83,5.97042\H,0,0.791152,12.502624,3.462586\H,0,0.849608,7.9416,5.35255 2\H,0,-2.242404,8.956944,4.125577\H,0,-2.739525,7.10459,8.979829\H,0,- 0.985639,6.851689,10.484774\H,0,0.697453,5.832038,11.965098\H,0,3.1635 66,4.934058,8.548898\H,0,1.454362,5.936679,7.061478\H,0,1.972799,8.705 786,2.481433\H,0,0.544,10.955182,-0.885119\H,0,-1.529214,11.547649,0.4 2544\H,0,-0.975087,11.056992,4.874439\H,0,-0.276058,10.079112,6.177956 \H,0,-0.498531,6.482907,3.651314\H,0,-2.273877,6.49502,3.601592\H,0,-1 .346508,7.412868,2.400684\\Version=ES64L-G16RevA.03\HF=-1794.661263\RM SD=5.393e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 1 days 7 hours 11 minutes 26.4 seconds. Elapsed time: 0 days 7 hours 48 minutes 33.5 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 12:44:18 2024.