Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APF_opt_diMethylformamide_UV.com Output=Isavuconazole_GALJUC_2113413_APF_opt_diMethylformamide_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3042.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= 3044. 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 22-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n,n-di Methylformamide) ---------------------------------------------------------------------- 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=148,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=148/2; 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 -2.96548 7.97948 6.69924 F -1.99332 10.81716 2.79003 F 2.39135 9.34526 -0.04147 O 1.08378 8.42825 4.48056 N 1.11089 11.21455 5.09071 N 2.12553 10.94123 5.93904 N 2.68125 12.65119 4.56557 N -0.48933 7.38009 6.4923 N 3.76627 4.19977 11.97232 C 3.03973 11.82752 5.58426 C 1.45973 12.23168 4.28162 C -0.1097 10.43904 5.11417 C -0.05319 9.19632 4.18257 C -1.35252 8.34451 4.37968 C -1.36973 7.11938 3.45592 C -1.4753 7.89567 5.81024 C -2.18364 7.27767 8.0543 C -0.86403 7.0304 7.77217 C 2.98116 4.68182 11.26219 C 0.12364 6.43367 8.68193 C -0.11055 6.36294 10.06367 C 0.82005 5.78708 10.91286 C 2.01633 5.27369 10.38992 C 2.26589 5.34562 9.01228 C 1.32547 5.92089 8.17194 C 0.07183 9.64596 2.73074 C 1.18837 9.28481 1.97463 C 1.30304 9.70946 0.65962 C 0.33918 10.49316 0.04417 C -0.77936 10.86056 0.7857 C -0.89191 10.43611 2.09997 H 3.99728 11.88451 6.08472 H 0.80175 12.63219 3.52311 H 0.89848 7.98057 5.33008 H -2.21087 8.97943 4.14398 H -2.73384 7.07003 8.96088 H -1.02062 6.77637 10.48568 H 0.63089 5.73985 11.97983 H 3.19083 4.94857 8.60783 H 1.51395 5.96971 7.10537 H 1.961 8.67204 2.42174 H 0.4623 10.80614 -0.98651 H -1.56589 11.4718 0.35705 H -0.94172 11.08786 4.83618 H -0.25174 10.11517 6.14655 H -0.49003 6.49702 3.63556 H -2.26511 6.51945 3.63755 H -1.37146 7.42737 2.40752 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965475 7.979478 6.699242 2 9 0 -1.993319 10.817158 2.790034 3 9 0 2.391347 9.345256 -0.041469 4 8 0 1.083785 8.428251 4.480561 5 7 0 1.110891 11.214550 5.090711 6 7 0 2.125526 10.941226 5.939044 7 7 0 2.681245 12.651186 4.565569 8 7 0 -0.489325 7.380094 6.492304 9 7 0 3.766272 4.199767 11.972318 10 6 0 3.039727 11.827524 5.584263 11 6 0 1.459734 12.231678 4.281617 12 6 0 -0.109703 10.439037 5.114166 13 6 0 -0.053190 9.196319 4.182570 14 6 0 -1.352522 8.344506 4.379675 15 6 0 -1.369730 7.119381 3.455920 16 6 0 -1.475304 7.895673 5.810240 17 6 0 -2.183642 7.277670 8.054301 18 6 0 -0.864026 7.030403 7.772166 19 6 0 2.981157 4.681822 11.262190 20 6 0 0.123641 6.433669 8.681927 21 6 0 -0.110552 6.362939 10.063670 22 6 0 0.820051 5.787082 10.912861 23 6 0 2.016328 5.273685 10.389924 24 6 0 2.265892 5.345624 9.012278 25 6 0 1.325470 5.920889 8.171936 26 6 0 0.071832 9.645959 2.730735 27 6 0 1.188365 9.284808 1.974634 28 6 0 1.303035 9.709465 0.659617 29 6 0 0.339182 10.493159 0.044169 30 6 0 -0.779361 10.860556 0.785697 31 6 0 -0.891910 10.436113 2.099971 32 1 0 3.997275 11.884513 6.084719 33 1 0 0.801754 12.632189 3.523110 34 1 0 0.898484 7.980574 5.330079 35 1 0 -2.210873 8.979430 4.143981 36 1 0 -2.733836 7.070032 8.960876 37 1 0 -1.020624 6.776370 10.485677 38 1 0 0.630886 5.739845 11.979833 39 1 0 3.190830 4.948566 8.607829 40 1 0 1.513954 5.969711 7.105371 41 1 0 1.961000 8.672043 2.421741 42 1 0 0.462304 10.806143 -0.986509 43 1 0 -1.565888 11.471801 0.357050 44 1 0 -0.941715 11.087857 4.836176 45 1 0 -0.251743 10.115172 6.146553 46 1 0 -0.490028 6.497018 3.635563 47 1 0 -2.265108 6.519453 3.637545 48 1 0 -1.371455 7.427367 2.407522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927415 0.000000 3 F 8.717688 5.423025 0.000000 4 O 4.639014 4.246567 4.795766 0.000000 5 N 5.447001 3.884219 5.610089 2.852452 0.000000 6 N 5.938699 5.186188 6.195508 3.086655 1.350503 7 N 7.633011 5.326137 5.677853 4.515782 2.192193 8 N 2.556052 5.270883 7.406100 2.760510 4.384998 9 N 9.349223 12.699492 13.141444 9.011228 10.179133 10 C 7.218939 5.844665 6.183115 4.074178 2.083204 11 C 6.596104 4.018614 5.280948 3.827136 1.345687 12 C 4.088683 3.015390 5.833711 2.422629 1.446313 13 C 4.036799 2.886239 4.882668 1.404079 2.500612 14 C 2.848728 3.008586 5.879164 2.439833 3.848523 15 C 3.715549 3.808651 5.597495 2.963573 5.059292 16 C 1.737227 4.233800 7.162037 2.932682 4.268615 17 C 1.714638 6.346393 9.526118 4.977101 5.927549 18 C 2.543226 6.358967 8.775471 4.072175 5.347671 19 C 8.188862 11.582970 12.242067 7.976606 9.179411 20 C 3.982864 7.642702 9.471930 4.748864 6.060389 21 C 4.699272 8.734452 10.829014 6.071496 7.054103 22 C 6.073828 9.959771 11.624410 6.958435 7.964887 23 C 6.764674 10.225737 11.204119 6.763246 8.012200 24 C 6.297184 9.316377 9.898643 5.606820 7.152413 25 C 4.981850 7.997042 8.962277 4.468951 6.128853 26 C 5.267964 2.374884 3.627077 2.359820 3.018213 27 C 6.424966 3.624374 2.348508 2.650339 3.666039 28 C 7.595400 4.078187 1.344839 4.035987 4.683673 29 C 7.844064 3.617362 2.352955 4.949733 5.155921 30 C 6.931790 2.343703 3.610225 4.799942 4.715030 31 C 5.611419 1.354431 4.068846 3.688101 3.682622 32 H 8.006674 6.919640 6.823270 4.796613 3.125398 33 H 6.776987 3.412356 5.102642 4.320804 2.136033 34 H 4.099364 4.781272 5.739732 0.977973 3.249771 35 H 2.845819 2.292978 6.231553 3.357358 4.114143 36 H 2.448619 7.257314 10.605959 6.040878 6.851068 37 H 4.423461 8.746258 11.360525 6.574091 7.303866 38 H 6.770112 10.822105 12.673197 7.979456 8.812650 39 H 7.122445 9.755127 9.735523 5.795014 7.480563 40 H 4.926397 7.377048 7.952449 3.622029 5.632908 41 H 6.561007 4.513734 2.589559 2.251151 3.782913 42 H 8.877526 4.504718 2.597787 5.994119 6.125362 43 H 7.374182 2.555517 4.510069 5.769515 5.444159 44 H 4.150740 2.316430 6.159333 3.361936 2.072204 45 H 3.497284 3.846049 6.772762 2.721188 2.044555 46 H 4.208522 4.651711 5.471320 2.630698 5.189943 47 H 3.463550 4.388896 6.572890 3.945791 5.962633 48 H 4.611354 3.467523 4.882062 3.365630 5.263487 6 7 8 9 10 6 N 0.000000 7 N 2.262569 0.000000 8 N 4.452550 6.445869 0.000000 9 N 9.194548 11.289982 7.632505 0.000000 10 C 1.321801 1.358185 5.749642 9.975860 0.000000 11 C 2.203545 1.322386 5.676604 11.356874 2.087248 12 C 2.434926 3.603325 3.376464 10.049175 3.473873 13 C 3.297985 4.422661 2.970481 10.011693 4.295826 14 C 4.612093 5.903671 2.477580 10.051325 5.733611 15 C 5.743624 6.945688 3.172178 10.364926 6.792626 16 C 4.717834 6.437469 1.305062 8.894102 5.991329 17 C 6.038616 8.044442 2.306737 7.760530 7.354308 18 C 5.252837 7.378646 1.378670 6.862466 6.560379 19 C 8.261242 10.413714 6.486658 1.163213 9.127066 20 C 5.643494 7.883100 2.462904 5.393121 6.869698 21 C 6.555402 8.807116 3.732657 4.832392 7.736345 22 C 7.280681 9.532475 4.877856 3.510304 8.355110 23 C 7.207169 9.422990 5.089862 2.592214 8.191125 24 C 6.385549 8.562533 4.252124 3.510835 7.373272 25 C 5.552448 7.755057 2.871223 4.833495 6.672561 26 C 4.023509 4.382584 4.427013 11.345340 4.659426 27 C 4.397560 4.502681 5.181884 11.508994 4.787731 28 C 5.483254 5.080320 6.531367 12.821915 5.635105 29 C 6.175868 5.530407 7.208054 13.915188 6.306038 30 C 5.916237 5.428589 6.690523 13.790191 6.208599 31 C 4.909026 4.873721 5.365996 12.571949 5.434527 32 H 2.101061 2.151172 6.370675 9.683620 1.081944 33 H 3.232409 2.149318 6.169887 12.299725 3.147119 34 H 3.262197 5.057403 1.907186 8.163213 4.410052 35 H 5.086772 6.131260 3.322081 10.947799 6.144498 36 H 6.908763 8.932587 3.350793 7.717422 8.207879 37 H 6.922150 9.124964 4.073547 5.635899 8.125544 38 H 8.110453 10.341273 5.835946 3.493214 9.152359 39 H 6.645996 8.713776 4.891964 3.494513 7.515640 40 H 5.142986 7.242601 2.525502 5.647372 6.241452 41 H 4.188995 4.576935 4.923688 10.699242 4.595896 42 H 7.123752 6.257272 8.281066 14.916153 7.131716 43 H 6.713174 6.094319 7.452677 14.704722 6.975814 44 H 3.262788 3.955131 4.085942 10.978864 4.118085 45 H 2.525239 4.187278 2.767064 9.223665 3.752612 46 H 5.647843 6.985390 2.990116 9.638202 6.683629 47 H 6.642789 7.932578 3.470412 10.546418 7.752845 48 H 6.086685 6.954842 4.179214 11.326913 6.993682 11 12 13 14 15 11 C 0.000000 12 C 2.523853 0.000000 13 C 3.392956 1.554160 0.000000 14 C 4.798802 2.543843 1.566110 0.000000 15 C 5.901120 3.918873 2.564170 1.534455 0.000000 16 C 5.454546 2.969526 2.522578 1.504341 2.481249 17 C 7.214536 4.789557 4.817711 3.915581 4.672538 18 C 6.681097 4.387796 4.270111 3.670762 4.346681 19 C 10.394395 8.972020 8.927988 8.919924 9.263356 20 C 7.400323 5.369017 5.282776 4.933531 5.478276 21 C 8.386896 6.411877 6.528298 6.146291 6.769054 22 C 9.269057 7.491995 7.594884 7.344591 7.885184 23 C 9.275499 7.683391 7.628971 7.543354 7.934254 24 C 8.393258 6.839706 6.597884 6.599032 6.872923 25 C 7.414760 5.641218 5.342676 5.237061 5.562490 26 C 3.319254 2.518466 1.525002 2.538024 2.997931 27 C 3.752313 3.588020 2.534614 3.622775 3.664305 28 C 4.416446 4.729811 3.809706 4.770108 4.655268 29 C 4.715300 5.090118 4.354551 5.125933 5.093408 30 C 4.372068 4.400200 3.851721 4.424443 4.634114 31 C 3.676121 3.114037 2.564714 3.127944 3.614916 32 H 3.132222 4.460789 5.220232 6.637707 7.643416 33 H 1.081055 2.858694 3.601530 4.874303 5.925446 34 H 4.414313 2.665914 1.923667 2.470373 3.065766 35 H 4.906059 2.736170 2.168900 1.093365 2.154236 36 H 8.131672 5.747473 5.877003 4.951739 5.671663 37 H 8.625713 6.564910 6.820648 6.312881 7.046773 38 H 10.104129 8.352740 8.556429 8.275299 8.863559 39 H 8.646186 7.296881 6.939019 7.074726 7.214798 40 H 6.869407 5.155195 4.627062 4.613649 4.791228 41 H 4.047395 3.828738 2.726233 3.862669 3.817597 42 H 5.547988 6.138420 5.438441 6.176502 6.056710 43 H 5.013385 5.081066 4.701136 5.099707 5.346497 44 H 2.717134 1.091096 2.189656 2.811251 4.223400 45 H 3.299506 1.091278 2.177371 2.732916 4.179015 46 H 6.091411 4.227343 2.788596 2.170440 1.092466 47 H 6.849729 4.710554 3.515003 2.171264 1.092979 48 H 5.882964 4.241238 2.831574 2.175061 1.092702 16 17 18 19 20 16 C 0.000000 17 C 2.432998 0.000000 18 C 2.229688 1.371907 0.000000 19 C 7.740326 6.610910 5.699257 0.000000 20 C 3.597314 2.535706 1.469436 4.229908 0.000000 21 C 4.722657 3.028531 2.502843 3.717697 1.403233 22 C 5.979260 4.406290 3.774378 2.452348 2.424898 23 C 6.327703 5.206807 4.270264 1.429001 2.800907 24 C 5.545480 4.944580 3.764671 2.452415 2.425327 25 C 4.161936 3.764115 2.486912 3.718367 1.402650 26 C 3.865292 6.247905 5.756126 10.290411 6.763001 27 C 4.872033 7.236117 6.550269 10.519519 7.365488 28 C 6.126820 8.529472 7.903283 11.853600 8.745243 29 C 6.579276 8.992565 8.553381 12.907194 9.546559 30 C 5.875449 8.224456 7.967935 12.730874 9.097428 31 C 4.534344 6.862826 6.616150 11.491683 7.770009 32 H 6.777559 7.956506 7.074045 8.928463 7.173718 33 H 5.731539 7.623330 7.225601 11.307143 8.092891 34 H 2.423351 4.173124 3.158014 7.099946 3.772026 35 H 2.119436 4.264661 4.333178 9.802832 5.702965 36 H 3.491718 1.080604 2.216031 6.607627 2.940739 37 H 4.829004 2.741442 2.729871 4.583051 2.163400 38 H 6.866404 5.069149 4.648092 2.675481 3.408060 39 H 6.187467 5.883542 4.634030 2.675957 3.408617 40 H 3.784489 4.035275 2.687838 4.592438 2.152616 41 H 4.888032 7.130783 6.269195 9.752749 6.897546 42 H 7.643360 10.059195 9.629629 13.924172 10.616585 43 H 6.521823 8.787493 8.671942 13.627234 9.876278 44 H 3.379875 5.139673 5.008893 9.885336 6.130763 45 H 2.556635 3.927232 3.540241 8.132815 4.485811 46 H 2.766988 4.796143 4.187584 8.573768 5.083935 47 H 2.690423 4.482105 4.395360 9.435857 5.582049 48 H 3.436362 5.706853 5.403191 10.241504 6.526171 21 22 23 24 25 21 C 0.000000 22 C 1.385193 0.000000 23 C 2.411749 1.402896 0.000000 24 C 2.790670 2.428489 1.401915 0.000000 25 C 2.415828 2.790345 2.411561 1.386181 0.000000 26 C 8.036381 9.077332 9.031114 7.922409 6.712259 27 C 8.698104 9.605293 9.359046 8.136748 7.052751 28 C 10.081353 10.988511 10.717453 9.472969 8.413605 29 C 10.846722 11.853559 11.708560 10.518379 9.377580 30 C 10.332311 11.439305 11.457320 10.361693 9.131656 31 C 8.978963 10.109962 10.189791 9.146845 7.884972 32 H 7.949470 8.401451 8.134002 7.370574 6.860017 33 H 9.105752 10.072946 10.137845 9.239518 8.180917 34 H 5.103115 5.998751 5.846268 4.729837 3.535643 35 H 6.804417 8.074362 8.403189 7.546276 6.171290 36 H 2.932193 4.252801 5.275708 5.288999 4.291960 37 H 1.085010 2.132900 3.389736 3.875452 3.404321 38 H 2.147011 1.084640 2.159760 3.411017 3.874959 39 H 3.875442 3.411286 2.158940 1.084778 2.148251 40 H 3.397820 3.874511 3.394867 2.142706 1.084191 41 H 8.247567 9.040126 8.662785 7.388721 6.406051 42 H 11.923786 12.919519 12.745443 11.534554 10.415751 43 H 11.065123 12.224315 12.325075 11.274997 10.012243 44 H 7.095236 8.253977 8.567306 7.791137 6.554768 45 H 5.426140 6.526775 6.825712 6.107328 4.917498 46 H 6.440694 7.428283 7.307514 6.150599 4.920024 47 H 6.779505 7.936296 8.091802 7.127103 5.814743 48 H 7.831953 8.934989 8.934996 7.822196 6.539981 26 27 28 29 30 26 C 0.000000 27 C 1.395982 0.000000 28 C 2.410275 1.386634 0.000000 29 C 2.829640 2.430621 1.386350 0.000000 30 C 2.446007 2.787203 2.382704 1.391396 0.000000 31 C 1.396784 2.380915 2.724045 2.396907 1.385689 32 H 5.627560 5.616159 6.435953 7.197621 7.207245 33 H 3.174620 3.708397 4.122280 4.110043 3.623815 34 H 3.195849 3.611657 4.996593 5.879349 5.635678 35 H 2.766273 4.044025 5.002129 5.059903 4.106815 36 H 7.302180 8.312429 9.600721 10.033389 9.220716 37 H 8.340691 9.143837 10.514461 11.166409 10.527507 38 H 10.055649 10.629278 12.014864 12.850648 12.390285 39 H 8.144562 8.173869 9.455369 10.592954 10.578270 40 H 5.893382 6.117217 7.455065 8.467718 8.313720 41 H 2.147777 1.082751 2.148079 3.405819 3.869859 42 H 3.913617 3.407344 2.149247 1.084166 2.164580 43 H 3.413240 3.871101 3.380546 2.164469 1.084428 44 H 2.745766 3.997080 4.937865 4.995768 4.060099 45 H 3.463044 4.490916 5.717377 6.142569 5.438084 46 H 3.324189 3.653418 4.731928 5.436437 5.219762 47 H 4.007322 4.726408 5.637010 5.956930 5.402375 48 H 2.666401 3.192203 3.926327 4.232115 3.842874 31 32 33 34 35 31 C 0.000000 32 H 6.471492 0.000000 33 H 3.117142 4.163198 0.000000 34 H 4.434950 5.041104 4.991194 0.000000 35 H 2.835413 7.123698 4.775359 3.474571 0.000000 36 H 7.860993 8.761242 8.544430 5.215891 5.207856 37 H 9.150429 8.404812 9.278417 5.631454 6.818158 38 H 11.044705 9.156522 10.910993 7.022229 8.942655 39 H 9.441089 7.424540 9.518409 5.019120 8.084071 40 H 7.126778 6.495652 7.597923 2.752096 5.630504 41 H 3.369655 5.280510 4.270787 3.172617 4.523839 42 H 3.390749 7.978795 4.877124 6.933497 6.066686 43 H 2.136509 7.995330 4.120214 6.556890 4.579166 44 H 2.813195 5.156272 2.673722 3.644925 2.556435 45 H 4.109458 4.603102 3.785193 2.558547 3.022978 46 H 4.246884 7.426934 6.270699 2.645806 3.063032 47 H 4.426063 8.601742 6.839903 3.873998 2.512152 48 H 3.062206 7.887407 5.749569 3.741657 2.475644 36 37 38 39 40 36 H 0.000000 37 H 2.312218 0.000000 38 H 4.712203 2.456496 0.000000 39 H 6.302930 4.960194 4.306953 0.000000 40 H 4.764171 4.301308 4.959136 2.472252 0.000000 41 H 8.207814 8.804017 10.085837 7.324237 5.425757 42 H 11.096139 12.249457 13.921991 11.567514 9.485545 43 H 9.734757 11.177364 13.144209 11.543583 9.235706 44 H 6.030569 7.107180 9.061244 8.306274 6.113508 45 H 4.832606 5.528723 7.345044 6.678548 4.606720 46 H 5.807063 6.876309 8.453201 6.377292 4.041480 47 H 5.372215 6.965031 8.865006 7.545772 5.158424 48 H 6.703001 8.111934 9.924023 8.087194 5.702642 41 42 43 44 45 41 H 0.000000 42 H 4.291461 0.000000 43 H 4.953840 2.522264 0.000000 44 H 4.482344 5.996190 4.538675 0.000000 45 H 4.566517 7.201936 6.089808 1.771797 0.000000 46 H 3.494515 6.390543 6.054303 4.766686 4.410543 47 H 4.896102 6.869961 5.981330 4.904936 4.824723 48 H 3.557341 5.128182 4.538688 4.413867 4.739030 46 47 48 46 H 0.000000 47 H 1.775223 0.000000 48 H 1.774978 1.770842 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): 0.2293385 0.0722065 0.0655508 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 3119.1657807720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 8.01D-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= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3054 2486. Error on total polarization charges = 0.02067 SCF Done: E(RAPF) = -1794.60750957 A.U. after 16 cycles NFock= 16 Conv=0.17D-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 0.12573303D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 37.2190, EpsInf= 2.0463) Inv3: Mode=1 IEnd= 40693467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3287 3025. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3054 2486. 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 5 was old state 4 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 12 New state 10 was old state 15 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 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 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 136 NMult 120 NNew 16 Iteration 7 Dimension 142 NMult 136 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 -1.8246 1.1258 -1.5925 7.1327 0.7211 2 -0.2991 -0.0829 0.4624 0.3101 0.0350 3 -0.2572 0.3238 -0.6467 0.5892 0.0667 4 -0.0556 -0.4129 0.6721 0.6253 0.0748 5 0.2352 -0.2255 0.3812 0.2515 0.0306 6 -0.1390 0.2824 -0.6843 0.5674 0.0709 7 0.2065 -0.2130 0.3460 0.2077 0.0264 8 -0.4745 0.2994 -0.1166 0.3284 0.0425 9 -0.1641 0.1173 0.1731 0.0706 0.0092 10 0.0674 0.0988 -0.0787 0.0205 0.0027 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2768 -0.1704 0.2411 0.1637 0.7199 2 0.0513 0.0142 -0.0783 0.0090 0.0353 3 0.0435 -0.0549 0.1099 0.0170 0.0667 4 0.0110 0.0743 -0.1215 0.0204 0.0758 5 -0.0430 0.0412 -0.0699 0.0084 0.0307 6 0.0268 -0.0533 0.1296 0.0203 0.0723 7 -0.0392 0.0403 -0.0659 0.0075 0.0263 8 0.0920 -0.0587 0.0226 0.0124 0.0427 9 0.0318 -0.0231 -0.0337 0.0027 0.0092 10 -0.0130 -0.0190 0.0149 0.0008 0.0026 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7023 4.5109 -3.2867 2 -1.3902 0.1870 -0.8335 3 2.2787 0.9815 -0.4480 4 -2.9473 -0.7723 -0.4501 5 -1.5143 -0.7976 0.5066 6 2.3439 -0.1229 -0.6550 7 -1.4501 -0.9368 0.4345 8 1.4843 1.8197 -0.8527 9 -0.2201 0.6067 -0.4878 10 0.4329 0.2121 0.3116 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0788 -4.1929 7.8792 3.0970 4.9894 0.1062 2 -0.1996 0.5504 -1.7475 0.7394 0.7877 -1.0587 3 0.1770 -1.4721 3.0349 0.3748 0.8815 0.6603 4 -0.7602 2.2319 -1.6064 0.5335 0.0745 -1.1861 5 -0.1446 1.0621 -2.0004 -0.4069 -0.8426 -0.2752 6 -0.0123 -1.9205 1.4284 0.6862 0.0045 2.2518 7 -0.1917 0.9502 -2.2629 -0.1982 -0.9424 -0.0072 8 0.3696 -1.4406 0.4900 0.9866 1.6220 -0.6647 9 0.0698 -0.7620 -0.8537 0.3215 0.3335 -0.7735 10 -0.1218 -0.5218 0.6418 -0.3146 0.0694 -0.1761 <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 83.4522 160.5220 -162.2134 27.2536 89.69 2 -2.4101 -4.9136 -6.5917 -4.6385 91.24 3 -28.1806 77.9430 -66.3231 -5.5203 90.69 4 -143.9982 146.1671 -140.3064 -46.0458 94.57 5 -9.8943 25.3250 -27.7637 -4.1110 91.11 6 20.4065 -95.6627 16.5489 -19.5691 92.57 7 -28.5131 28.6729 -35.4560 -11.7654 93.53 8 -15.6461 61.7017 -8.1636 12.6307 87.86 9 -1.2702 -7.9747 -7.3901 -5.5450 96.27 10 -4.9623 10.7308 -23.8996 -6.0437 108.67 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 7357.6855 -3591.3279 -3701.3271 21.6768 2 -294.0106 10.9618 272.5580 -3.4969 3 414.3765 -224.7487 -204.8714 -5.0812 4 -115.7986 -225.5148 213.9065 -42.4690 5 251.9108 -127.1743 -136.5675 -3.9437 6 230.4280 24.5466 -317.0013 -20.6756 7 211.7188 -141.0908 -106.3226 -11.8982 8 498.1028 -385.2801 -70.2769 14.1819 9 -25.5434 -50.3083 59.7095 -5.3807 10 -20.6187 -14.8231 17.3311 -6.0369 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5050 -0.1918 -0.3839 1.0807 0.7205 2 -0.0153 -0.0012 -0.0362 0.0527 0.0352 3 -0.0112 -0.0178 -0.0711 0.1001 0.0667 4 -0.0006 -0.0307 -0.0817 0.1129 0.0753 5 -0.0101 -0.0093 -0.0266 0.0460 0.0307 6 -0.0037 -0.0150 -0.0887 0.1074 0.0716 7 -0.0081 -0.0086 -0.0228 0.0395 0.0263 8 -0.0437 -0.0176 -0.0026 0.0639 0.0426 9 -0.0052 -0.0027 -0.0058 0.0138 0.0092 10 -0.0009 -0.0019 -0.0012 0.0039 0.0026 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1263 eV 300.47 nm f=0.7211 =0.000 113 -> 114 0.69917 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.45587140 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=0.0350 =0.000 109 -> 114 0.37099 112 -> 114 0.24317 113 -> 115 0.47420 113 -> 116 -0.15858 113 -> 117 0.18245 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6210 eV 268.31 nm f=0.0667 =0.000 109 -> 114 -0.13805 112 -> 114 0.65440 113 -> 115 -0.19111 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8802 eV 254.06 nm f=0.0748 =0.000 109 -> 114 -0.37429 113 -> 115 0.45272 113 -> 116 0.11993 113 -> 117 -0.31411 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9696 eV 249.49 nm f=0.0306 =0.000 111 -> 114 0.69514 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1034 eV 242.94 nm f=0.0709 =0.000 110 -> 118 -0.23653 112 -> 115 0.37301 112 -> 116 0.44844 113 -> 116 -0.22609 113 -> 117 -0.11017 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1821 eV 239.26 nm f=0.0264 =0.000 106 -> 114 -0.17709 107 -> 114 0.14547 110 -> 114 0.63340 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2824 eV 234.71 nm f=0.0425 =0.000 103 -> 114 0.11768 106 -> 114 -0.31620 107 -> 114 0.45029 107 -> 115 0.10882 109 -> 114 0.18707 110 -> 114 -0.21832 113 -> 116 0.12224 113 -> 117 -0.17518 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2956 eV 234.13 nm f=0.0092 =0.000 112 -> 115 0.37273 113 -> 116 0.55835 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3574 eV 231.43 nm f=0.0027 =0.000 108 -> 114 -0.11615 110 -> 118 0.12245 111 -> 115 -0.14523 112 -> 115 0.37007 112 -> 116 -0.36230 112 -> 117 -0.17313 113 -> 116 -0.24388 113 -> 117 -0.17728 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99827 -24.75897 -24.75258 -19.17675 -14.45077 Alpha occ. eigenvalues -- -14.38506 -14.37730 -14.36496 -14.35488 -10.30116 Alpha occ. eigenvalues -- -10.29757 -10.29489 -10.28891 -10.27066 -10.26082 Alpha occ. eigenvalues -- -10.25670 -10.25614 -10.25437 -10.25054 -10.24788 Alpha occ. eigenvalues -- -10.24407 -10.23908 -10.23795 -10.23326 -10.23292 Alpha occ. eigenvalues -- -10.22629 -10.22583 -10.22458 -10.22338 -10.22204 Alpha occ. eigenvalues -- -10.19637 -8.03138 -5.97716 -5.97352 -5.97111 Alpha occ. eigenvalues -- -1.26863 -1.26401 -1.11577 -1.06978 -1.01185 Alpha occ. eigenvalues -- -0.94387 -0.93729 -0.90841 -0.90707 -0.87420 Alpha occ. eigenvalues -- -0.85277 -0.83781 -0.82736 -0.80352 -0.79215 Alpha occ. eigenvalues -- -0.78403 -0.76687 -0.75594 -0.69920 -0.68526 Alpha occ. eigenvalues -- -0.66850 -0.65949 -0.65171 -0.65149 -0.63129 Alpha occ. eigenvalues -- -0.61918 -0.61403 -0.58590 -0.58318 -0.56997 Alpha occ. eigenvalues -- -0.56354 -0.55961 -0.54494 -0.53936 -0.52212 Alpha occ. eigenvalues -- -0.51242 -0.50522 -0.50094 -0.49449 -0.49226 Alpha occ. eigenvalues -- -0.48274 -0.47869 -0.46858 -0.46541 -0.46342 Alpha occ. eigenvalues -- -0.45474 -0.45321 -0.45216 -0.44644 -0.44275 Alpha occ. eigenvalues -- -0.43657 -0.42700 -0.42400 -0.41932 -0.40921 Alpha occ. eigenvalues -- -0.40308 -0.39893 -0.39693 -0.38946 -0.38548 Alpha occ. eigenvalues -- -0.38092 -0.37964 -0.37409 -0.36748 -0.36065 Alpha occ. eigenvalues -- -0.35710 -0.35549 -0.32172 -0.31847 -0.31071 Alpha occ. eigenvalues -- -0.30648 -0.30556 -0.30361 -0.29073 -0.28541 Alpha occ. eigenvalues -- -0.27934 -0.26356 -0.24967 Alpha virt. eigenvalues -- -0.07893 -0.04783 -0.03743 -0.03050 -0.01857 Alpha virt. eigenvalues -- -0.01001 -0.00600 -0.00079 0.00774 0.01160 Alpha virt. eigenvalues -- 0.01272 0.01464 0.01627 0.01707 0.02203 Alpha virt. eigenvalues -- 0.02917 0.03008 0.03180 0.03414 0.03477 Alpha virt. eigenvalues -- 0.03684 0.04231 0.04794 0.05034 0.05261 Alpha virt. eigenvalues -- 0.05816 0.05892 0.06189 0.06269 0.06889 Alpha virt. eigenvalues -- 0.07005 0.07192 0.07661 0.07900 0.08111 Alpha virt. eigenvalues -- 0.08473 0.08694 0.08912 0.09088 0.09542 Alpha virt. eigenvalues -- 0.09757 0.09966 0.10547 0.10615 0.10709 Alpha virt. eigenvalues -- 0.11052 0.11173 0.11379 0.11583 0.11762 Alpha virt. eigenvalues -- 0.11929 0.12310 0.12443 0.12669 0.12860 Alpha virt. eigenvalues -- 0.12923 0.13166 0.13276 0.13408 0.13577 Alpha virt. eigenvalues -- 0.13675 0.13953 0.14076 0.14145 0.14309 Alpha virt. eigenvalues -- 0.14643 0.14873 0.15007 0.15209 0.15552 Alpha virt. eigenvalues -- 0.15709 0.15778 0.16141 0.16227 0.16430 Alpha virt. eigenvalues -- 0.16660 0.16875 0.16968 0.17251 0.17583 Alpha virt. eigenvalues -- 0.17874 0.17921 0.17976 0.18315 0.18614 Alpha virt. eigenvalues -- 0.18859 0.19168 0.19298 0.19414 0.19622 Alpha virt. eigenvalues -- 0.19723 0.20055 0.20346 0.20596 0.20887 Alpha virt. eigenvalues -- 0.21168 0.21264 0.21486 0.21741 0.21873 Alpha virt. eigenvalues -- 0.22419 0.22429 0.22832 0.22984 0.23210 Alpha virt. eigenvalues -- 0.23536 0.23579 0.23905 0.24158 0.24327 Alpha virt. eigenvalues -- 0.24724 0.24989 0.25109 0.25263 0.25460 Alpha virt. eigenvalues -- 0.25496 0.25737 0.25931 0.25958 0.26612 Alpha virt. eigenvalues -- 0.26702 0.26748 0.26844 0.27191 0.27312 Alpha virt. eigenvalues -- 0.27597 0.27707 0.27969 0.28088 0.28279 Alpha virt. eigenvalues -- 0.28479 0.28557 0.28752 0.29101 0.29317 Alpha virt. eigenvalues -- 0.29514 0.29814 0.29896 0.30034 0.30367 Alpha virt. eigenvalues -- 0.30741 0.30913 0.31032 0.31568 0.31720 Alpha virt. eigenvalues -- 0.31877 0.32176 0.32247 0.32690 0.33013 Alpha virt. eigenvalues -- 0.33447 0.33914 0.34055 0.34148 0.34278 Alpha virt. eigenvalues -- 0.34526 0.34965 0.35094 0.35438 0.35752 Alpha virt. eigenvalues -- 0.36204 0.36250 0.36698 0.36817 0.37425 Alpha virt. eigenvalues -- 0.37670 0.38324 0.38542 0.38730 0.38977 Alpha virt. eigenvalues -- 0.39304 0.39410 0.39853 0.40269 0.40769 Alpha virt. eigenvalues -- 0.40886 0.41149 0.41531 0.41834 0.41953 Alpha virt. eigenvalues -- 0.42057 0.42229 0.42596 0.43010 0.43305 Alpha virt. eigenvalues -- 0.43957 0.44055 0.44508 0.44803 0.45232 Alpha virt. eigenvalues -- 0.45523 0.45590 0.45905 0.46492 0.46756 Alpha virt. eigenvalues -- 0.47076 0.47371 0.47582 0.47769 0.48181 Alpha virt. eigenvalues -- 0.48389 0.48563 0.48979 0.49408 0.49734 Alpha virt. eigenvalues -- 0.50118 0.50181 0.50448 0.51100 0.51534 Alpha virt. eigenvalues -- 0.51725 0.52034 0.52171 0.52338 0.52963 Alpha virt. eigenvalues -- 0.53571 0.53974 0.54097 0.54646 0.55159 Alpha virt. eigenvalues -- 0.55509 0.55647 0.56054 0.56262 0.56665 Alpha virt. eigenvalues -- 0.56772 0.57023 0.57989 0.58343 0.58530 Alpha virt. eigenvalues -- 0.58875 0.59686 0.59781 0.59992 0.60389 Alpha virt. eigenvalues -- 0.60445 0.60807 0.61045 0.61631 0.62151 Alpha virt. eigenvalues -- 0.62301 0.62472 0.62822 0.63243 0.63738 Alpha virt. eigenvalues -- 0.63832 0.64092 0.64627 0.65128 0.65283 Alpha virt. eigenvalues -- 0.65599 0.66008 0.66195 0.66594 0.66855 Alpha virt. eigenvalues -- 0.67392 0.67567 0.67884 0.67977 0.68352 Alpha virt. eigenvalues -- 0.68666 0.69114 0.69403 0.69747 0.69897 Alpha virt. eigenvalues -- 0.70161 0.70856 0.71222 0.71367 0.72135 Alpha virt. eigenvalues -- 0.72392 0.72710 0.73078 0.73392 0.73952 Alpha virt. eigenvalues -- 0.74011 0.74293 0.74418 0.74635 0.74938 Alpha virt. eigenvalues -- 0.75294 0.75563 0.75819 0.76481 0.76759 Alpha virt. eigenvalues -- 0.77022 0.77243 0.77550 0.78102 0.78228 Alpha virt. eigenvalues -- 0.78391 0.78752 0.79070 0.79414 0.79739 Alpha virt. eigenvalues -- 0.79887 0.80460 0.81075 0.81192 0.81721 Alpha virt. eigenvalues -- 0.81913 0.82149 0.82497 0.82749 0.83073 Alpha virt. eigenvalues -- 0.83461 0.83624 0.83831 0.84396 0.84563 Alpha virt. eigenvalues -- 0.85158 0.85553 0.85876 0.86180 0.87009 Alpha virt. eigenvalues -- 0.87097 0.87358 0.87947 0.88031 0.88516 Alpha virt. eigenvalues -- 0.88834 0.89109 0.89208 0.89393 0.89992 Alpha virt. eigenvalues -- 0.90073 0.90318 0.90757 0.90953 0.91273 Alpha virt. eigenvalues -- 0.91469 0.91897 0.92513 0.92936 0.93238 Alpha virt. eigenvalues -- 0.93439 0.93766 0.93857 0.94726 0.94865 Alpha virt. eigenvalues -- 0.95217 0.95483 0.95743 0.96393 0.96552 Alpha virt. eigenvalues -- 0.96813 0.97119 0.97798 0.98030 0.98314 Alpha virt. eigenvalues -- 0.98854 0.99378 0.99705 0.99956 1.00347 Alpha virt. eigenvalues -- 1.00529 1.00698 1.01129 1.01955 1.02608 Alpha virt. eigenvalues -- 1.02866 1.03167 1.03273 1.03925 1.04285 Alpha virt. eigenvalues -- 1.04684 1.05189 1.05648 1.05941 1.06151 Alpha virt. eigenvalues -- 1.06561 1.07379 1.07680 1.08117 1.08615 Alpha virt. eigenvalues -- 1.09006 1.09757 1.10090 1.10332 1.10934 Alpha virt. eigenvalues -- 1.11005 1.11714 1.11925 1.12365 1.12678 Alpha virt. eigenvalues -- 1.13611 1.14393 1.15380 1.15672 1.16069 Alpha virt. eigenvalues -- 1.16558 1.17427 1.17650 1.18155 1.18626 Alpha virt. eigenvalues -- 1.18853 1.19185 1.20103 1.20317 1.20927 Alpha virt. eigenvalues -- 1.21286 1.21453 1.22638 1.23023 1.23373 Alpha virt. eigenvalues -- 1.23689 1.24515 1.24856 1.25543 1.25757 Alpha virt. eigenvalues -- 1.26568 1.27051 1.27441 1.27779 1.28474 Alpha virt. eigenvalues -- 1.29631 1.30069 1.30281 1.30997 1.31219 Alpha virt. eigenvalues -- 1.32269 1.32893 1.33552 1.34123 1.34143 Alpha virt. eigenvalues -- 1.34879 1.35400 1.35762 1.36556 1.36995 Alpha virt. eigenvalues -- 1.37264 1.38856 1.39093 1.39511 1.40087 Alpha virt. eigenvalues -- 1.40534 1.41484 1.41845 1.42382 1.42483 Alpha virt. eigenvalues -- 1.43268 1.43719 1.43962 1.44308 1.44777 Alpha virt. eigenvalues -- 1.45602 1.45688 1.45977 1.46754 1.47522 Alpha virt. eigenvalues -- 1.48098 1.48403 1.49403 1.49610 1.50594 Alpha virt. eigenvalues -- 1.50812 1.51909 1.52115 1.52550 1.52871 Alpha virt. eigenvalues -- 1.53448 1.53670 1.54653 1.56261 1.56773 Alpha virt. eigenvalues -- 1.57422 1.57711 1.58002 1.58471 1.59488 Alpha virt. eigenvalues -- 1.60615 1.61075 1.61631 1.62408 1.64063 Alpha virt. eigenvalues -- 1.64696 1.65265 1.67054 1.67502 1.67758 Alpha virt. eigenvalues -- 1.68416 1.68834 1.69398 1.71142 1.71581 Alpha virt. eigenvalues -- 1.71748 1.72916 1.73145 1.73873 1.74345 Alpha virt. eigenvalues -- 1.76116 1.77248 1.77566 1.77945 1.79584 Alpha virt. eigenvalues -- 1.79913 1.80133 1.80680 1.81780 1.82389 Alpha virt. eigenvalues -- 1.83820 1.84631 1.85263 1.86432 1.87162 Alpha virt. eigenvalues -- 1.87553 1.88253 1.88874 1.89325 1.90424 Alpha virt. eigenvalues -- 1.90531 1.91396 1.93066 1.94566 1.95853 Alpha virt. eigenvalues -- 1.96707 1.97064 1.98502 1.99554 1.99839 Alpha virt. eigenvalues -- 2.00207 2.01323 2.02061 2.02652 2.03983 Alpha virt. eigenvalues -- 2.04748 2.04894 2.06307 2.06585 2.07327 Alpha virt. eigenvalues -- 2.08442 2.08945 2.09636 2.10164 2.10964 Alpha virt. eigenvalues -- 2.11787 2.12852 2.14406 2.15494 2.17131 Alpha virt. eigenvalues -- 2.17317 2.18214 2.18894 2.19408 2.20291 Alpha virt. eigenvalues -- 2.22053 2.23907 2.25457 2.26215 2.27313 Alpha virt. eigenvalues -- 2.27971 2.29674 2.30788 2.31075 2.31755 Alpha virt. eigenvalues -- 2.33250 2.34752 2.36285 2.37123 2.37672 Alpha virt. eigenvalues -- 2.38629 2.39388 2.40424 2.41797 2.42200 Alpha virt. eigenvalues -- 2.43300 2.45498 2.46036 2.46472 2.47922 Alpha virt. eigenvalues -- 2.48396 2.49615 2.50722 2.51559 2.53290 Alpha virt. eigenvalues -- 2.53655 2.54640 2.55048 2.56110 2.56503 Alpha virt. eigenvalues -- 2.58032 2.59324 2.61191 2.61909 2.62705 Alpha virt. eigenvalues -- 2.64389 2.65497 2.67198 2.68071 2.68455 Alpha virt. eigenvalues -- 2.69412 2.70956 2.71939 2.74803 2.76308 Alpha virt. eigenvalues -- 2.77751 2.79491 2.80514 2.83453 2.84167 Alpha virt. eigenvalues -- 2.84451 2.86076 2.89320 2.89472 2.90039 Alpha virt. eigenvalues -- 2.90207 2.90528 2.91597 2.92107 2.92768 Alpha virt. eigenvalues -- 2.93852 2.94540 2.94949 2.96244 2.96762 Alpha virt. eigenvalues -- 2.97198 2.97592 2.98400 2.99129 2.99311 Alpha virt. eigenvalues -- 3.02144 3.02684 3.04441 3.04621 3.05555 Alpha virt. eigenvalues -- 3.08330 3.08665 3.09804 3.10669 3.11487 Alpha virt. eigenvalues -- 3.12382 3.13585 3.14523 3.14917 3.15864 Alpha virt. eigenvalues -- 3.16134 3.17088 3.17979 3.19348 3.19520 Alpha virt. eigenvalues -- 3.19874 3.20697 3.22490 3.23586 3.24237 Alpha virt. eigenvalues -- 3.25088 3.26751 3.27580 3.28388 3.28954 Alpha virt. eigenvalues -- 3.30167 3.30593 3.30804 3.32114 3.32305 Alpha virt. eigenvalues -- 3.33585 3.33898 3.34584 3.35723 3.36604 Alpha virt. eigenvalues -- 3.36817 3.37480 3.38109 3.38853 3.40340 Alpha virt. eigenvalues -- 3.40500 3.40932 3.41431 3.42108 3.42319 Alpha virt. eigenvalues -- 3.43225 3.43540 3.44520 3.45138 3.45542 Alpha virt. eigenvalues -- 3.45832 3.46647 3.46984 3.47829 3.48668 Alpha virt. eigenvalues -- 3.48692 3.49139 3.49890 3.50167 3.50910 Alpha virt. eigenvalues -- 3.51549 3.52700 3.53429 3.54016 3.54972 Alpha virt. eigenvalues -- 3.55106 3.56042 3.56737 3.57514 3.58293 Alpha virt. eigenvalues -- 3.58999 3.59201 3.59598 3.60322 3.60766 Alpha virt. eigenvalues -- 3.61066 3.61477 3.62341 3.62635 3.62976 Alpha virt. eigenvalues -- 3.64257 3.64463 3.65142 3.65531 3.66477 Alpha virt. eigenvalues -- 3.66498 3.66960 3.67637 3.68358 3.68564 Alpha virt. eigenvalues -- 3.69619 3.70162 3.70214 3.70789 3.71670 Alpha virt. eigenvalues -- 3.72759 3.72916 3.73052 3.73659 3.75167 Alpha virt. eigenvalues -- 3.75242 3.76660 3.77697 3.78254 3.78736 Alpha virt. eigenvalues -- 3.79002 3.79473 3.80287 3.81244 3.81895 Alpha virt. eigenvalues -- 3.82921 3.83965 3.84963 3.85227 3.86065 Alpha virt. eigenvalues -- 3.86908 3.88182 3.88705 3.89159 3.89618 Alpha virt. eigenvalues -- 3.90599 3.91057 3.92440 3.93191 3.93944 Alpha virt. eigenvalues -- 3.94360 3.95973 3.98268 3.98997 3.99125 Alpha virt. eigenvalues -- 4.02072 4.02343 4.02645 4.03542 4.05025 Alpha virt. eigenvalues -- 4.06314 4.06954 4.08159 4.08390 4.08752 Alpha virt. eigenvalues -- 4.09140 4.09741 4.10683 4.12101 4.13360 Alpha virt. eigenvalues -- 4.14322 4.14523 4.17116 4.17759 4.18139 Alpha virt. eigenvalues -- 4.19822 4.21464 4.21598 4.23053 4.24716 Alpha virt. eigenvalues -- 4.26648 4.27008 4.31039 4.33172 4.34567 Alpha virt. eigenvalues -- 4.37928 4.41440 4.43408 4.45216 4.52312 Alpha virt. eigenvalues -- 4.52815 4.53736 4.55920 4.58275 4.60740 Alpha virt. eigenvalues -- 4.66184 4.69555 4.70625 4.77207 4.80711 Alpha virt. eigenvalues -- 4.82263 4.83214 4.83469 4.86259 4.87988 Alpha virt. eigenvalues -- 4.91039 4.97068 5.00304 5.02719 5.04827 Alpha virt. eigenvalues -- 5.06476 5.08159 5.09485 5.11217 5.12318 Alpha virt. eigenvalues -- 5.12610 5.14356 5.16186 5.18781 5.19554 Alpha virt. eigenvalues -- 5.22673 5.24252 5.27750 5.29920 5.30812 Alpha virt. eigenvalues -- 5.34290 5.36963 5.39194 5.42592 5.48258 Alpha virt. eigenvalues -- 5.54400 5.55833 5.62115 5.64919 5.72490 Alpha virt. eigenvalues -- 5.76106 5.81658 5.97119 5.99554 6.39325 Alpha virt. eigenvalues -- 6.47133 6.54173 6.65901 6.80993 6.87945 Alpha virt. eigenvalues -- 7.01906 7.14950 7.19115 7.30832 7.54398 Alpha virt. eigenvalues -- 8.20378 8.27867 8.28580 8.29252 8.31310 Alpha virt. eigenvalues -- 8.32272 8.37002 8.37602 8.38038 8.39663 Alpha virt. eigenvalues -- 8.42238 8.43261 8.44420 8.45213 8.45620 Alpha virt. eigenvalues -- 8.48784 8.51231 8.51386 8.52339 8.53280 Alpha virt. eigenvalues -- 8.54233 8.54956 8.55855 8.57231 8.57463 Alpha virt. eigenvalues -- 8.58877 8.60072 8.60870 8.61953 8.64415 Alpha virt. eigenvalues -- 8.68257 8.69000 8.69631 8.71520 8.71886 Alpha virt. eigenvalues -- 8.73153 8.73400 8.76651 8.78049 8.78866 Alpha virt. eigenvalues -- 8.79288 8.80700 8.81594 8.83689 8.86479 Alpha virt. eigenvalues -- 8.87053 8.88569 8.90266 8.92525 8.93299 Alpha virt. eigenvalues -- 8.97175 9.00187 9.10034 9.17171 9.21462 Alpha virt. eigenvalues -- 9.23608 9.27433 9.30465 9.52884 9.60770 Alpha virt. eigenvalues -- 9.78001 9.82843 17.41028 17.80326 17.91780 Alpha virt. eigenvalues -- 23.78306 23.81085 23.94326 23.98896 24.06060 Alpha virt. eigenvalues -- 24.08109 24.09936 24.10370 24.11465 24.13477 Alpha virt. eigenvalues -- 24.14441 24.15208 24.16431 24.18350 24.21997 Alpha virt. eigenvalues -- 24.23981 24.25570 24.26814 24.27923 24.32287 Alpha virt. eigenvalues -- 24.32780 24.36570 35.69403 35.70908 35.81245 Alpha virt. eigenvalues -- 35.83534 35.95138 50.27448 66.97190 67.01448 Alpha virt. eigenvalues -- 189.55241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.284465 -0.007120 0.000012 0.016591 -0.017559 -0.004405 2 F -0.007120 9.247691 0.000183 -0.004161 -0.001893 -0.001977 3 F 0.000012 0.000183 9.346789 0.002958 0.000671 0.000111 4 O 0.016591 -0.004161 0.002958 8.500958 0.054660 -0.026931 5 N -0.017559 -0.001893 0.000671 0.054660 6.861489 -0.343025 6 N -0.004405 -0.001977 0.000111 -0.026931 -0.343025 7.621832 7 N 0.000027 -0.000069 0.000856 -0.005325 0.068769 -0.033146 8 N -0.205027 0.000122 -0.000029 0.034904 -0.010473 0.006466 9 N 0.000055 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.005991 -0.002371 0.000995 0.018405 0.023650 0.237091 11 C -0.007954 -0.010847 -0.011108 -0.026000 0.268718 -0.158685 12 C 0.244112 -0.076461 -0.000928 -0.076887 -0.603049 -0.116003 13 C 0.155091 -0.123873 -0.037260 0.107785 -0.118717 -0.000367 14 C 0.204377 -0.032018 0.003539 -0.078304 0.005681 -0.043516 15 C -0.169837 -0.027553 -0.004353 0.115664 -0.004681 -0.001299 16 C -1.862060 0.030339 0.000159 0.032152 0.014792 -0.001388 17 C -3.636128 -0.001881 -0.000004 -0.064642 0.001093 0.023300 18 C 3.103247 0.005034 0.000010 -0.029908 0.010810 -0.021033 19 C -0.017479 -0.000000 -0.000000 -0.000228 -0.000238 0.000281 20 C 0.314315 -0.000044 -0.000002 0.011394 0.001552 -0.002460 21 C -0.246325 -0.000021 -0.000000 0.000374 0.000030 0.001500 22 C -0.037731 -0.000002 -0.000000 0.002861 -0.000315 0.000125 23 C -0.039870 -0.000001 0.000000 0.001366 -0.000924 0.000839 24 C -0.064535 -0.000004 0.000002 -0.006522 0.001109 -0.000112 25 C 0.358004 0.000056 -0.000002 0.027514 -0.000658 -0.006366 26 C -0.035168 0.025963 -0.058070 -0.059160 0.060572 0.112814 27 C 0.053139 0.025408 -0.031198 -0.042744 0.200571 0.066355 28 C 0.022125 -0.000457 0.264554 0.073495 0.056165 -0.004387 29 C -0.005905 0.083906 -0.173794 0.030489 0.037293 0.014011 30 C -0.028938 0.023820 0.026684 -0.015697 0.040861 -0.011151 31 C -0.115289 0.157622 0.022326 -0.057745 0.110796 0.000403 32 H 0.000449 -0.000058 -0.000026 0.001339 0.017639 -0.044546 33 H -0.000102 0.003470 -0.001056 -0.001578 -0.079642 0.005489 34 H 0.004616 -0.002042 0.000726 0.025052 -0.091836 0.118695 35 H -0.159049 0.021299 0.000178 -0.013644 -0.000437 -0.009890 36 H -0.203929 -0.000036 -0.000000 -0.000227 -0.000898 0.000658 37 H 0.016345 0.000003 0.000000 -0.000197 0.000294 -0.000205 38 H 0.000365 -0.000000 0.000000 0.000029 0.000003 0.000010 39 H 0.000159 0.000000 -0.000000 -0.000290 -0.000084 0.000392 40 H 0.000909 0.000044 -0.000012 0.001275 0.004534 -0.008978 41 H -0.000294 -0.001587 -0.025533 -0.001736 0.014480 -0.016432 42 H 0.000026 -0.001572 -0.015322 -0.000467 0.000146 -0.000152 43 H 0.001020 -0.025605 -0.001644 0.000145 -0.001760 0.000288 44 H -0.002368 0.001342 -0.000137 0.003587 0.028739 -0.021481 45 H -0.099361 -0.003458 0.000047 0.004668 -0.091817 0.046509 46 H -0.004535 -0.001353 0.000887 -0.012061 -0.002427 0.001740 47 H -0.012349 0.000489 -0.000251 0.000244 -0.000266 0.000497 48 H 0.000701 0.003011 -0.001546 0.004676 0.001168 -0.001863 7 8 9 10 11 12 1 S 0.000027 -0.205027 0.000055 0.005991 -0.007954 0.244112 2 F -0.000069 0.000122 0.000000 -0.002371 -0.010847 -0.076461 3 F 0.000856 -0.000029 0.000000 0.000995 -0.011108 -0.000928 4 O -0.005325 0.034904 0.000000 0.018405 -0.026000 -0.076887 5 N 0.068769 -0.010473 0.000000 0.023650 0.268718 -0.603049 6 N -0.033146 0.006466 -0.000000 0.237091 -0.158685 -0.116003 7 N 7.039009 -0.000381 0.000000 0.279710 0.064891 0.074466 8 N -0.000381 7.121196 0.000035 0.002422 0.002579 0.172865 9 N 0.000000 0.000035 7.048982 0.000000 -0.000000 -0.000002 10 C 0.279710 0.002422 0.000000 5.073208 -0.278945 -0.100735 11 C 0.064891 0.002579 -0.000000 -0.278945 6.403750 -1.209419 12 C 0.074466 0.172865 -0.000002 -0.100735 -1.209419 14.111237 13 C 0.006964 0.009968 -0.000007 -0.015127 0.284633 -2.402454 14 C 0.011416 -0.299245 0.000025 -0.029610 -0.058490 0.794484 15 C 0.001327 0.138384 -0.000000 0.002438 -0.023668 -0.182115 16 C 0.004511 0.389631 -0.000175 -0.018980 0.019453 0.105229 17 C -0.000460 0.091120 -0.000148 -0.005027 0.006656 -0.117771 18 C 0.000838 -0.274129 -0.004071 0.002428 -0.013679 -0.121744 19 C -0.000003 -0.002008 -0.323874 -0.000180 0.000068 0.000925 20 C 0.000089 -0.220652 0.032184 -0.001086 0.000246 0.010552 21 C -0.000076 -0.104251 0.001692 -0.000794 0.000471 -0.007635 22 C -0.000014 -0.030222 -0.054916 -0.000222 0.000267 0.004816 23 C 0.000001 0.018457 0.664408 -0.000108 -0.000085 0.005898 24 C -0.000005 0.045784 -0.032286 -0.000431 0.001106 -0.006418 25 C -0.000046 0.125349 0.004158 0.003523 -0.000660 0.037868 26 C -0.013765 0.040706 -0.000003 0.053598 0.212089 -1.887221 27 C -0.011927 -0.023751 0.000000 0.039329 0.020354 -1.545673 28 C 0.017071 -0.002419 0.000000 0.018806 -0.150167 0.273112 29 C -0.007701 0.000599 -0.000000 0.002412 0.066354 -0.319291 30 C 0.001344 -0.006266 0.000000 -0.005405 0.003682 -0.554838 31 C -0.006105 0.002130 -0.000000 -0.005066 0.016773 -0.885876 32 H -0.024317 0.000209 0.000000 0.413536 -0.036170 0.051608 33 H -0.006861 -0.000053 0.000000 -0.032637 0.371815 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-0.012349 0.000701 2 F -0.025605 0.001342 -0.003458 -0.001353 0.000489 0.003011 3 F -0.001644 -0.000137 0.000047 0.000887 -0.000251 -0.001546 4 O 0.000145 0.003587 0.004668 -0.012061 0.000244 0.004676 5 N -0.001760 0.028739 -0.091817 -0.002427 -0.000266 0.001168 6 N 0.000288 -0.021481 0.046509 0.001740 0.000497 -0.001863 7 N 0.000173 -0.006179 0.006175 -0.000070 0.000065 0.000245 8 N -0.000155 0.017526 -0.043580 -0.016884 0.013040 0.008850 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000236 0.006865 -0.034873 -0.001563 0.000306 0.001061 11 C 0.000864 0.038719 0.017438 0.005699 -0.001053 -0.009485 12 C 0.004892 0.423131 0.209272 -0.020819 -0.032845 0.020444 13 C 0.009169 -0.162880 -0.094924 -0.021953 -0.006133 0.010880 14 C -0.002517 0.022109 0.097686 0.021877 -0.111134 -0.163194 15 C 0.003685 0.010946 -0.083563 0.300821 0.559816 0.519149 16 C -0.003205 -0.014627 0.265226 0.046983 -0.001038 -0.099423 17 C -0.000049 -0.006806 0.073702 -0.008588 0.019992 -0.009751 18 C -0.000555 0.003881 -0.115600 -0.012702 -0.048234 0.003360 19 C 0.000000 0.000066 0.001734 0.000054 -0.000008 -0.000009 20 C -0.000019 -0.001090 0.005690 -0.001674 -0.003962 0.002790 21 C -0.000013 -0.000626 0.001475 0.002568 -0.002472 0.000171 22 C -0.000001 -0.000072 -0.000472 0.000747 -0.000275 0.000074 23 C 0.000001 -0.000037 0.005058 0.001158 -0.000246 -0.000147 24 C 0.000006 0.000340 0.005778 -0.000077 0.001939 -0.001649 25 C 0.000027 0.000155 -0.014563 0.007097 0.001348 -0.002466 26 C -0.003147 0.013620 -0.095467 0.039421 0.023136 0.014394 27 C 0.009286 -0.019773 0.015706 0.012126 -0.002045 0.030809 28 C -0.007504 -0.005317 0.005125 -0.009183 -0.009413 -0.005323 29 C -0.105433 0.007946 -0.001572 -0.001703 0.003103 0.011055 30 C 0.388325 0.036244 -0.012083 0.002277 0.004046 0.013704 31 C -0.019613 0.029735 -0.034009 -0.004874 0.018648 0.055477 32 H -0.000045 0.002152 -0.005656 -0.000145 0.000017 0.000037 33 H -0.000412 -0.025293 0.019980 0.000242 -0.000270 -0.000575 34 H 0.000142 -0.010392 0.038856 0.013754 -0.001117 -0.005624 35 H -0.005934 -0.028494 0.026556 0.008722 -0.034603 -0.017141 36 H -0.000003 -0.000851 -0.001043 -0.000685 0.001340 -0.000436 37 H 0.000000 0.000230 0.000339 0.000396 -0.000396 0.000016 38 H 0.000000 -0.000010 -0.000143 -0.000042 0.000033 -0.000000 39 H -0.000000 -0.000008 0.000020 0.000292 -0.000047 -0.000023 40 H 0.000003 0.001103 -0.005651 -0.008393 0.002295 0.001209 41 H 0.001281 0.001494 -0.007535 -0.003111 0.000048 -0.000124 42 H 0.000248 -0.000020 -0.000290 -0.000143 0.000096 -0.000716 43 H 0.687050 -0.002938 0.000823 0.000323 0.000212 -0.001847 44 H -0.002938 0.766416 -0.127590 -0.003879 0.001764 0.003932 45 H 0.000823 -0.127590 0.877452 0.009794 -0.005015 -0.007301 46 H 0.000323 -0.003879 0.009794 0.681757 -0.028663 -0.051088 47 H 0.000212 0.001764 -0.005015 -0.028663 0.618583 -0.005234 48 H -0.001847 0.003932 -0.007301 -0.051088 -0.005234 0.648180 Mulliken charges: 1 1 S -0.802827 2 F -0.303337 3 F -0.309411 4 O -0.548131 5 N 0.484416 6 N -0.379606 7 N -0.462406 8 N -0.028492 9 N -0.326542 10 C 0.351250 11 C 0.221860 12 C -0.508729 13 C 0.022568 14 C -0.074212 15 C -0.460120 16 C 1.222053 17 C 0.725093 18 C -0.344906 19 C -0.838098 20 C 0.819195 21 C -0.202995 22 C -0.356853 23 C 1.227757 24 C -0.526810 25 C 0.019724 26 C 0.539971 27 C -0.301684 28 C -0.072404 29 C 0.153308 30 C -0.362999 31 C 0.202267 32 H -0.009094 33 H 0.013249 34 H 0.564976 35 H 0.090370 36 H 0.015832 37 H 0.013347 38 H 0.053204 39 H 0.066277 40 H -0.038478 41 H 0.009687 42 H 0.074300 43 H 0.074671 44 H 0.018829 45 H 0.150465 46 H 0.057880 47 H 0.036013 48 H 0.029572 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.802827 2 F -0.303337 3 F -0.309411 4 O 0.016845 5 N 0.484416 6 N -0.379606 7 N -0.462406 8 N -0.028492 9 N -0.326542 10 C 0.342156 11 C 0.235108 12 C -0.339436 13 C 0.022568 14 C 0.016158 15 C -0.336656 16 C 1.222053 17 C 0.740925 18 C -0.344906 19 C -0.838098 20 C 0.819195 21 C -0.189648 22 C -0.303649 23 C 1.227757 24 C -0.460533 25 C -0.018753 26 C 0.539971 27 C -0.291997 28 C -0.072404 29 C 0.227609 30 C -0.288328 31 C 0.202267 Electronic spatial extent (au): = 99958.0949 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.2998 Y= 0.9106 Z= -3.2368 Tot= 12.7512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -203.5238 YY= -195.4213 ZZ= -237.3931 XY= -100.1247 XZ= -92.2925 YZ= -4.8469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5889 YY= 16.6914 ZZ= -25.2803 XY= -100.1247 XZ= -92.2925 YZ= -4.8469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.5589 YYY= -5139.8306 ZZZ= -3981.5992 XYY= -1033.9129 XXY= -1694.5412 XXZ= -1226.6615 XZZ= -1027.3901 YZZ= -1557.3680 YYZ= -1194.4034 XYZ= -575.6266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4158.4814 YYYY= -94717.0393 ZZZZ= -60077.1342 XXXY= -2296.2826 XXXZ= -2925.9183 YYYX= -12066.6478 YYYZ= -27313.5786 ZZZX= -12743.9133 ZZZY= -24072.1982 XXYY= -16305.1027 XXZZ= -11071.0269 YYZZ= -21671.5930 XXYZ= -8493.8495 YYXZ= -5101.7855 ZZXY= -5547.7025 N-N= 3.119165780772D+03 E-N=-1.044510146644D+04 KE= 1.788388769044D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF TD-FC\6-311++G(2d,3p)\C22H1 7F2N5O1S1\JACOL\22-Feb-2024\0\\# apf/6-311++G(2d,3p) TD=(NStates=10) n osymm scrf(cpcm, solvent=n,n-diMethylformamide)\\gaussian input\\0,1\S ,0,-2.965475,7.979478,6.699242\F,0,-1.993319,10.817158,2.790034\F,0,2. 391347,9.345256,-0.041469\O,0,1.083785,8.428251,4.480561\N,0,1.110891, 11.21455,5.090711\N,0,2.125526,10.941226,5.939044\N,0,2.681245,12.6511 86,4.565569\N,0,-0.489325,7.380094,6.492304\N,0,3.766272,4.199767,11.9 72318\C,0,3.039727,11.827524,5.584263\C,0,1.459734,12.231678,4.281617\ C,0,-0.109703,10.439037,5.114166\C,0,-0.05319,9.196319,4.18257\C,0,-1. 352522,8.344506,4.379675\C,0,-1.36973,7.119381,3.45592\C,0,-1.475304,7 .895673,5.81024\C,0,-2.183642,7.27767,8.054301\C,0,-0.864026,7.030403, 7.772166\C,0,2.981157,4.681822,11.26219\C,0,0.123641,6.433669,8.681927 \C,0,-0.110552,6.362939,10.06367\C,0,0.820051,5.787082,10.912861\C,0,2 .016328,5.273685,10.389924\C,0,2.265892,5.345624,9.012278\C,0,1.32547, 5.920889,8.171936\C,0,0.071832,9.645959,2.730735\C,0,1.188365,9.284808 ,1.974634\C,0,1.303035,9.709465,0.659617\C,0,0.339182,10.493159,0.0441 69\C,0,-0.779361,10.860556,0.785697\C,0,-0.89191,10.436113,2.099971\H, 0,3.997275,11.884513,6.084719\H,0,0.801754,12.632189,3.52311\H,0,0.898 484,7.980574,5.330079\H,0,-2.210873,8.97943,4.143981\H,0,-2.733836,7.0 70032,8.960876\H,0,-1.020624,6.77637,10.485677\H,0,0.630886,5.739845,1 1.979833\H,0,3.19083,4.948566,8.607829\H,0,1.513954,5.969711,7.105371\ H,0,1.961,8.672043,2.421741\H,0,0.462304,10.806143,-0.986509\H,0,-1.56 5888,11.471801,0.35705\H,0,-0.941715,11.087857,4.836176\H,0,-0.251743, 10.115172,6.146553\H,0,-0.490028,6.497018,3.635563\H,0,-2.265108,6.519 453,3.637545\H,0,-1.371455,7.427367,2.407522\\Version=ES64L-G16RevA.03 \HF=-1794.6075096\RMSD=1.705e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 1 days 7 hours 14 minutes 33.1 seconds. Elapsed time: 0 days 7 hours 49 minutes 19.0 seconds. File lengths (MBytes): RWF= 5037 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 22 13:43:48 2024.