Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_chloroform_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12341.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= 12343. 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 5-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=c hloroform) ---------------------------------------------------------------------- 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=7,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 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 -2.90134 8.09988 6.7021 F -1.70939 11.02473 3.03316 F 2.31608 9.18679 -0.07998 O 1.17974 8.3181 4.48244 N 1.08069 11.28364 4.98421 N 2.36102 11.07028 5.34977 N 2.16983 13.01623 4.2168 N -0.47795 7.32537 6.5113 N 3.57114 4.01125 12.03358 C 2.97004 12.13628 4.86822 C 0.98817 12.44048 4.30762 C 0.04625 10.3125 5.23815 C 0.06399 9.13363 4.23543 C -1.25543 8.31525 4.39289 C -1.2553 7.08503 3.48486 C -1.42448 7.89194 5.8214 C -2.16977 7.37419 8.0698 C -0.87584 7.02831 7.79488 C 2.81752 4.52319 11.3169 C 0.07007 6.38697 8.71332 C -0.20294 6.28541 10.08126 C 0.69155 5.67361 10.93747 C 1.8885 5.1532 10.43519 C 2.17472 5.25312 9.07122 C 1.27052 5.86463 8.22297 C 0.18846 9.6321 2.80821 C 1.2191 9.18065 1.99041 C 1.3121 9.63837 0.6892 C 0.41259 10.53931 0.15087 C -0.61744 11.00028 0.95883 C -0.70743 10.54067 2.25723 H 4.02877 12.28696 4.99846 H 0.05384 12.81238 3.92128 H 1.00841 7.86673 5.32573 H -2.08454 8.96862 4.12203 H -2.72704 7.23009 8.979 H -1.11568 6.69927 10.48578 H 0.4746 5.60146 11.99318 H 3.0996 4.85054 8.68452 H 1.48541 5.93703 7.16736 H 1.94068 8.47923 2.37727 H 0.52144 10.87222 -0.87035 H -1.34586 11.71054 0.59686 H -0.90842 10.83019 5.20383 H 0.19551 9.91816 6.24052 H -0.40149 6.45238 3.71949 H -2.16806 6.50897 3.62547 H -1.19128 7.38287 2.43984 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901339 8.099884 6.702104 2 9 0 -1.709385 11.024725 3.033159 3 9 0 2.316076 9.186785 -0.079983 4 8 0 1.179743 8.318096 4.482436 5 7 0 1.080694 11.283638 4.984210 6 7 0 2.361022 11.070277 5.349767 7 7 0 2.169830 13.016233 4.216799 8 7 0 -0.477954 7.325368 6.511303 9 7 0 3.571138 4.011250 12.033580 10 6 0 2.970042 12.136278 4.868222 11 6 0 0.988166 12.440476 4.307616 12 6 0 0.046246 10.312499 5.238147 13 6 0 0.063992 9.133632 4.235434 14 6 0 -1.255433 8.315252 4.392887 15 6 0 -1.255298 7.085032 3.484858 16 6 0 -1.424475 7.891941 5.821396 17 6 0 -2.169771 7.374189 8.069802 18 6 0 -0.875839 7.028309 7.794876 19 6 0 2.817516 4.523188 11.316896 20 6 0 0.070066 6.386974 8.713324 21 6 0 -0.202944 6.285412 10.081260 22 6 0 0.691554 5.673615 10.937467 23 6 0 1.888495 5.153198 10.435185 24 6 0 2.174720 5.253123 9.071219 25 6 0 1.270516 5.864628 8.222973 26 6 0 0.188455 9.632096 2.808213 27 6 0 1.219099 9.180650 1.990410 28 6 0 1.312099 9.638370 0.689199 29 6 0 0.412590 10.539310 0.150873 30 6 0 -0.617437 11.000276 0.958834 31 6 0 -0.707426 10.540666 2.257228 32 1 0 4.028770 12.286964 4.998457 33 1 0 0.053836 12.812384 3.921281 34 1 0 1.008407 7.866728 5.325733 35 1 0 -2.084543 8.968622 4.122031 36 1 0 -2.727035 7.230089 8.979001 37 1 0 -1.115678 6.699272 10.485781 38 1 0 0.474599 5.601459 11.993180 39 1 0 3.099597 4.850536 8.684520 40 1 0 1.485406 5.937031 7.167358 41 1 0 1.940679 8.479228 2.377268 42 1 0 0.521439 10.872220 -0.870352 43 1 0 -1.345860 11.710537 0.596855 44 1 0 -0.908416 10.830189 5.203830 45 1 0 0.195510 9.918157 6.240521 46 1 0 -0.401490 6.452381 3.719491 47 1 0 -2.168060 6.508974 3.625468 48 1 0 -1.191277 7.382871 2.439843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841137 0.000000 3 F 8.625513 5.410546 0.000000 4 O 4.650782 4.215840 4.781374 0.000000 5 N 5.379966 3.414407 5.618631 3.009323 0.000000 6 N 6.192293 4.683691 5.747325 3.118042 1.348479 7 N 7.487589 4.518342 5.757464 4.808672 2.185640 8 N 2.551289 5.224859 7.397062 2.801744 4.519878 9 N 9.329229 12.573000 13.232526 9.015956 10.429936 10 C 7.357222 5.147819 5.797578 4.234680 2.076074 11 C 6.300997 3.302328 5.621466 4.130530 1.343360 12 C 3.965740 2.907143 5.890829 2.415276 1.441415 13 C 3.993280 2.857720 4.868011 1.403926 2.493366 14 C 2.843919 3.065318 5.789802 2.436824 3.823410 15 C 3.753671 3.991417 5.466276 2.906034 5.033210 16 C 1.732055 4.203543 7.105956 2.959117 4.298879 17 C 1.712432 6.237479 9.477728 4.997940 5.947284 18 C 2.538715 6.272168 8.767026 4.106242 5.462206 19 C 8.172782 11.462247 12.324343 7.987081 9.424603 20 C 3.975967 7.545824 9.497671 4.781321 6.237386 21 C 4.689599 8.625902 10.863438 6.114774 7.253269 22 C 6.060855 9.842610 11.677570 6.992784 8.189326 23 C 6.749916 10.109874 11.270377 6.778948 8.243056 24 C 6.283560 9.211722 9.961836 5.607225 7.366658 25 C 4.971296 7.901935 9.003833 4.474300 6.315955 26 C 5.201624 2.364701 3.614796 2.347823 2.873786 27 C 6.351860 3.614410 2.343059 2.637374 3.661223 28 C 7.501668 4.067615 1.342959 4.018618 4.605168 29 C 7.736378 3.611922 2.346461 4.927956 4.935740 30 C 6.827418 2.344306 3.601859 4.779092 4.378081 31 C 5.525178 1.356578 4.054271 3.667802 3.344520 32 H 8.274084 6.195326 6.191525 4.912753 3.114164 33 H 6.218818 2.663350 5.854299 4.667032 2.126340 34 H 4.151490 4.755548 5.716145 0.971720 3.434696 35 H 2.842295 2.356681 6.088511 3.347931 4.015143 36 H 2.443601 7.126564 10.551152 6.055227 6.847512 37 H 4.412087 8.637338 11.384201 6.627948 7.490510 38 H 6.755336 10.698765 12.728192 8.018018 9.043239 39 H 7.106298 9.653227 9.809866 5.776445 7.691103 40 H 4.913036 7.292662 7.985917 3.601626 5.789312 41 H 6.503326 4.498079 2.584500 2.244264 3.924339 42 H 8.760328 4.498581 2.585749 5.967349 5.895585 43 H 7.261570 2.556964 4.498579 5.743263 5.031828 44 H 3.697449 2.321898 6.404436 3.345359 2.051928 45 H 3.620725 3.891052 6.706749 2.572892 2.055823 46 H 4.226049 4.804994 5.412775 2.561889 5.209360 47 H 3.540393 4.577469 6.403789 3.900654 5.932790 48 H 4.648149 3.726065 4.680294 3.266277 5.181857 6 7 8 9 10 6 N 0.000000 7 N 2.259849 0.000000 8 N 4.840795 6.682923 0.000000 9 N 9.796305 12.006475 7.607501 0.000000 10 C 1.318768 1.356102 6.142739 10.849873 0.000000 11 C 2.201876 1.317601 5.759347 11.722377 2.081982 12 C 2.438211 3.586494 3.289174 9.915065 3.465775 13 C 3.204478 4.416955 2.956874 9.967445 4.226279 14 C 4.645915 5.819163 2.464149 10.010016 5.716714 15 C 5.695422 6.888134 3.133910 10.287044 6.729211 16 C 4.965304 6.461589 1.301107 8.866067 6.183423 17 C 6.448856 8.093851 2.300771 7.744607 7.703589 18 C 5.726546 7.611437 1.376269 6.844331 7.031888 19 C 8.870140 11.088854 6.465761 1.159165 9.978367 20 C 6.204460 8.280992 2.455566 5.378259 7.499944 21 C 7.201103 9.237203 3.728503 4.819446 8.454362 22 C 7.945658 10.063137 4.866926 3.500989 9.153866 23 C 7.816430 10.028698 5.071021 2.586542 8.995789 24 C 6.908198 9.155943 4.228954 3.502544 8.104045 25 C 6.045105 8.246433 2.849688 4.821680 7.312752 26 C 3.639768 4.166815 4.413385 11.320064 4.272211 27 C 4.019945 4.535680 5.173058 11.537766 4.481444 28 C 4.987133 4.958792 6.515456 12.863231 5.143205 29 C 5.577348 5.074918 7.181752 13.920873 5.598593 30 C 5.306261 4.737856 6.659904 13.749205 5.426216 31 C 4.388583 4.271645 5.337411 12.510653 4.784040 32 H 2.094070 2.144407 6.871441 10.871514 1.077299 33 H 3.224689 2.146233 6.090842 12.475607 3.139757 34 H 3.477481 5.394075 1.976845 8.150307 4.720846 35 H 5.068268 5.872974 3.315122 10.915808 6.011628 36 H 7.335306 8.951945 3.340206 7.704438 8.568890 37 H 7.587606 9.486764 4.073716 5.620266 8.821061 38 H 8.809171 10.877720 5.824963 3.481228 9.984795 39 H 7.095861 9.354336 4.862770 3.484674 8.225749 40 H 5.515483 7.699957 2.492523 5.633740 6.776491 41 H 3.965599 4.901102 4.926604 10.764088 4.542957 42 H 6.489466 5.761344 8.250320 14.929335 6.365904 43 H 6.061442 5.212381 7.413748 14.637437 6.087105 44 H 3.281488 3.902386 3.765442 10.640010 4.106207 45 H 2.609649 4.194218 2.692477 8.935656 3.808056 46 H 5.622654 7.067047 2.926118 9.532312 6.707719 47 H 6.655169 7.842919 3.442528 10.482050 7.720821 48 H 5.889266 6.796277 4.133875 11.228901 6.768196 11 12 13 14 15 11 C 0.000000 12 C 2.506270 0.000000 13 C 3.434316 1.547732 0.000000 14 C 4.696646 2.529393 1.560583 0.000000 15 C 5.864371 3.896740 2.549638 1.529038 0.000000 16 C 5.366706 2.891764 2.504517 1.499468 2.477727 17 C 7.056477 4.643562 4.773648 3.904013 4.684184 18 C 6.702764 4.262981 4.240907 3.657027 4.327062 19 C 10.731262 8.840093 8.887361 8.883162 9.191935 20 C 7.543080 5.242821 5.253158 4.913388 5.438817 21 C 8.522824 6.303592 6.508248 6.130707 6.727508 22 C 9.478044 7.376850 7.568540 7.321238 7.830946 23 C 9.563583 7.551256 7.590097 7.509476 7.869083 24 C 8.703900 6.694784 6.549682 6.559678 6.806493 25 C 7.658428 5.494686 5.295522 5.201494 5.506256 26 C 3.282491 2.527400 1.516877 2.515965 3.004964 27 C 4.006150 3.633794 2.525196 3.555857 3.570382 28 C 4.587992 4.769671 3.793193 4.696825 4.574579 29 C 4.606976 5.105488 4.333715 5.071826 5.082258 30 C 3.983275 4.384750 3.832077 4.405577 4.702850 31 C 3.269312 3.083174 2.547181 3.132701 3.707917 32 H 3.121874 4.451568 5.123004 6.638073 7.567857 33 H 1.077285 2.825530 3.692155 4.707525 5.891253 34 H 4.685738 2.629681 1.919822 2.489246 3.020634 35 H 4.640016 2.755355 2.157844 1.089807 2.154425 36 H 7.922922 5.584472 5.823636 4.937169 5.689698 37 H 8.692371 6.476352 6.810622 6.305100 7.012933 38 H 10.300670 8.246688 8.533901 8.253614 8.808239 39 H 9.012359 7.143772 6.881437 7.027706 7.141048 40 H 7.121809 4.993772 4.564521 4.567912 4.731825 41 H 4.508327 3.890294 2.720842 3.782161 3.658525 42 H 5.430342 6.152467 5.413040 6.115312 6.038828 43 H 4.444124 5.043219 4.676257 5.093721 5.453811 44 H 2.644475 1.086536 2.182126 2.665137 4.135383 45 H 3.275136 1.087446 2.157116 2.843992 4.210121 46 H 6.175299 4.172205 2.769833 2.157074 1.088250 47 H 6.753503 4.687290 3.498992 2.164361 1.088462 48 H 5.815317 4.236117 2.804463 2.165140 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424637 0.000000 18 C 2.222945 1.367288 0.000000 19 C 7.716444 6.598853 5.685167 0.000000 20 C 3.586339 2.530925 1.466149 4.219096 0.000000 21 C 4.713758 3.016589 2.496445 3.708828 1.398606 22 C 5.964288 4.393476 3.764013 2.446868 2.417011 23 C 6.305833 5.195898 4.257795 1.427378 2.791719 24 C 5.520771 4.937242 3.753165 2.447255 2.417287 25 C 4.140114 3.760028 2.478762 3.710125 1.397988 26 C 3.835225 6.192228 5.725315 10.266966 6.739078 27 C 4.829670 7.190740 6.535531 10.546574 7.370378 28 C 6.072750 8.468957 7.879729 11.890303 8.746474 29 C 6.522132 8.910444 8.509874 12.909588 9.522331 30 C 5.827312 8.131673 7.910421 12.690194 9.049162 31 C 4.498133 6.778720 6.559768 11.432972 7.716141 32 H 7.052045 8.484717 7.715478 10.082957 8.017572 33 H 5.477828 7.192261 7.023144 11.447437 8.015599 34 H 2.482989 4.227686 3.217141 7.095503 3.813912 35 H 2.117256 4.258448 4.326150 9.775385 5.690977 36 H 3.479250 1.076081 2.206761 6.598114 2.933462 37 H 4.824345 2.720952 2.721536 4.571226 2.155255 38 H 6.851548 5.052540 4.635228 2.666325 3.396783 39 H 6.157504 5.874772 4.619335 2.667608 3.396988 40 H 3.755089 4.029907 2.675845 4.581717 2.143746 41 H 4.850895 7.107873 6.276019 9.815093 6.929814 42 H 7.579455 9.970215 9.581973 13.932379 10.590940 43 H 6.471761 8.679152 8.599749 13.561378 9.809293 44 H 3.046474 4.663555 4.600964 9.540986 5.745967 45 H 2.627845 3.925888 3.451815 7.858129 4.312742 46 H 2.745330 4.785578 4.143122 8.473745 5.016474 47 H 2.699559 4.527770 4.395851 9.378560 5.559710 48 H 3.427599 5.714365 5.376020 10.151368 6.476061 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404431 1.398495 0.000000 24 C 2.781922 2.420636 1.397252 0.000000 25 C 2.408604 2.782114 2.404561 1.382405 0.000000 26 C 8.015653 9.055797 9.006740 7.895942 6.684631 27 C 8.710136 9.624314 9.379909 8.153314 7.059992 28 C 10.087046 11.005969 10.743986 9.499093 8.426186 29 C 10.820680 11.836529 11.702802 10.517673 9.367363 30 C 10.277179 11.386830 11.413555 10.326505 9.094337 31 C 8.920603 10.049472 10.131268 9.093698 7.833754 32 H 8.930897 9.494484 9.221139 8.336655 7.697524 33 H 8.978454 10.029734 10.220570 9.389485 8.261730 34 H 5.155867 6.033382 5.851863 4.713797 3.531445 35 H 6.800915 8.063123 8.378449 7.512704 6.140759 36 H 2.911773 4.236148 5.266599 5.286218 4.291442 37 H 1.080741 2.126518 3.379047 3.862519 3.392765 38 H 2.140629 1.080188 2.151137 3.398471 3.862279 39 H 3.862192 3.398809 2.150163 1.080282 2.141716 40 H 3.385664 3.861776 3.384608 2.137188 1.079696 41 H 8.292131 9.094437 8.717524 7.434481 6.438751 42 H 11.895434 12.902675 12.743281 11.538736 10.407961 43 H 10.985999 12.145935 12.257752 11.220852 9.958803 44 H 6.703880 7.875580 8.210847 7.454267 6.206429 45 H 5.301592 6.350079 6.570102 5.804538 4.638626 46 H 6.367056 7.341689 7.213352 6.059379 4.839670 47 H 6.751956 7.895603 8.041518 7.077648 5.777200 48 H 7.782832 8.869962 8.853357 7.735691 6.466071 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 C 2.398507 1.382500 0.000000 29 C 2.816865 2.424935 1.382246 0.000000 30 C 2.437536 2.783532 2.377099 1.387893 0.000000 31 C 1.389851 2.373254 2.711334 2.385617 1.380278 32 H 5.156890 5.156722 5.741520 6.295246 6.289782 33 H 3.372132 4.274996 4.701483 4.417188 3.537009 34 H 3.182256 3.590983 4.972765 5.854645 5.615363 35 H 2.707921 3.937361 4.875456 4.947002 4.035571 36 H 7.235216 8.259362 9.530752 9.937003 9.109764 37 H 8.321494 9.153128 10.512156 11.130670 10.464683 38 H 10.034517 10.649897 12.032375 12.830684 12.332743 39 H 8.115975 8.191292 9.489134 10.602136 10.550918 40 H 5.859841 6.114963 7.463008 8.459490 8.282763 41 H 2.141286 1.078114 2.142032 3.396444 3.861554 42 H 3.896232 3.395894 2.140030 1.079619 2.158555 43 H 3.400609 3.862815 3.371520 2.159356 1.079861 44 H 2.894397 4.192060 5.170398 5.230874 4.258355 45 H 3.444215 4.433407 5.669412 6.125093 5.452346 46 H 3.359918 3.613790 4.719066 5.486415 5.324585 47 H 3.996869 4.613471 5.525061 5.914066 5.448593 48 H 2.664277 3.040380 3.797226 4.216027 3.950734 31 32 33 34 35 31 C 0.000000 32 H 5.744166 0.000000 33 H 2.917070 4.151683 0.000000 34 H 4.416984 5.363598 5.229073 0.000000 35 H 2.800940 7.010857 4.403121 3.497057 0.000000 36 H 7.760217 9.330467 8.029682 5.263573 5.198601 37 H 9.090218 9.370079 9.046025 5.700946 6.825391 38 H 10.980970 10.307971 10.831899 7.061958 8.935434 39 H 9.390478 8.351699 9.765046 4.975132 8.040538 40 H 7.078937 7.175966 7.736723 2.709768 5.586510 41 H 3.358035 5.072436 4.971961 3.152417 4.414308 42 H 3.376654 6.981819 5.190630 6.903737 5.944638 43 H 2.129092 6.970869 3.771608 6.532972 4.526656 44 H 2.967606 5.151716 2.549501 3.531455 2.453364 45 H 4.131517 4.674169 3.711535 2.388723 3.253960 46 H 4.352687 7.436754 6.379473 2.562850 3.053879 47 H 4.501119 8.583179 6.690090 3.850239 2.510661 48 H 3.199864 7.605625 5.764076 3.660750 2.478364 36 37 38 39 40 36 H 0.000000 37 H 2.269058 0.000000 38 H 4.689155 2.450801 0.000000 39 H 6.300685 4.942763 4.289724 0.000000 40 H 4.764316 4.284691 4.941953 2.467360 0.000000 41 H 8.181123 8.846329 10.143801 7.368305 5.441967 42 H 10.992154 12.208825 13.901567 11.584609 9.481039 43 H 9.604292 11.088581 13.057991 11.499219 9.193528 44 H 5.524492 6.708684 8.680301 7.995975 5.790408 45 H 4.823510 5.486590 7.197559 6.331480 4.286283 46 H 5.803054 6.808355 8.363344 6.282916 3.964057 47 H 5.430725 6.943170 8.821895 7.489502 5.120539 48 H 6.718816 8.075280 9.859758 7.988762 5.621786 41 42 43 44 45 41 H 0.000000 42 H 4.276411 0.000000 43 H 4.940907 2.518388 0.000000 44 H 4.651216 6.240348 4.710689 0.000000 45 H 4.476701 7.181990 6.118775 1.767819 0.000000 46 H 3.375711 6.438434 6.187964 4.650316 4.327078 47 H 4.724578 6.817897 6.074929 4.769783 4.903824 48 H 3.318895 5.105521 4.706293 4.427599 4.774516 46 47 48 46 H 0.000000 47 H 1.769975 0.000000 48 H 1.768354 1.767345 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): 0.2390749 0.0703792 0.0657030 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 3134.2457856650 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. Nuclear repulsion after empirical dispersion term = 3134.2059450921 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.21D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.89D-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= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2487 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3335 2866. Error on total polarization charges = 0.01776 SCF Done: E(RPW6B95D3) = -1797.96981185 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0028 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 0.12658097D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1815. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2487 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1815. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3335 2866. 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 2 was old state 4 New state 3 was old state 2 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 16 New state 9 was old state 15 New state 10 was old state 17 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 7 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 132 NMult 120 NNew 12 Iteration 7 Dimension 140 NMult 132 NNew 8 Iteration 8 Dimension 144 NMult 140 NNew 4 *********************************************************************** 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 -1.7931 1.2138 -1.5774 7.1770 0.7393 2 -0.1111 -0.2599 0.7580 0.6545 0.0745 3 -0.2223 0.2972 -0.4862 0.3741 0.0447 4 0.0228 -0.4242 0.6689 0.6279 0.0758 5 -0.2896 0.3417 -0.5542 0.5077 0.0633 6 -0.0882 0.2667 -0.5372 0.3675 0.0465 7 -0.1861 0.0118 0.1960 0.0732 0.0096 8 -0.2557 0.2983 -0.1423 0.1746 0.0232 9 0.6415 -0.3860 0.2876 0.6431 0.0856 10 -0.3702 0.0194 0.6162 0.5171 0.0696 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2802 -0.1895 0.2460 0.1750 0.7548 2 0.0199 0.0450 -0.1309 0.0195 0.0763 3 0.0402 -0.0539 0.0884 0.0123 0.0459 4 -0.0029 0.0779 -0.1238 0.0214 0.0787 5 0.0548 -0.0646 0.1051 0.0182 0.0649 6 0.0174 -0.0521 0.1049 0.0140 0.0493 7 0.0372 -0.0025 -0.0392 0.0029 0.0099 8 0.0522 -0.0582 0.0293 0.0070 0.0233 9 -0.1290 0.0793 -0.0577 0.0263 0.0876 10 0.0758 -0.0031 -0.1254 0.0215 0.0710 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 6.0380 4.5242 -3.3244 2 -2.5604 -0.4139 -0.4828 3 1.9218 0.8071 -0.4706 4 -3.0772 -1.0445 -0.2928 5 2.2857 1.0277 -0.6608 6 1.9303 -0.2733 -0.4959 7 -0.1279 0.4993 -0.0735 8 1.6515 1.3390 -0.3320 9 -2.1127 -2.5123 1.4460 10 -1.3878 1.3646 -1.0387 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0209 -4.6189 8.1725 3.1619 5.0424 -0.2214 2 -0.2962 1.3364 -3.2651 0.4644 0.1619 -1.2574 3 0.1798 -1.4634 2.2275 0.3433 0.7806 0.4872 4 -0.7671 2.2722 -1.8666 0.4491 -0.2482 -1.0607 5 0.1604 -1.6977 3.0252 0.4823 1.1068 0.3928 6 0.0306 -1.9558 0.7521 0.5553 -0.1754 2.0236 7 0.1545 0.0165 -1.1376 0.5429 0.5519 -0.6691 8 0.2298 -1.5180 0.4263 0.4533 1.1404 -0.3659 9 -0.4431 1.8462 -1.6530 -1.2760 -2.2524 0.6593 10 0.0649 0.0078 -3.4313 0.9879 0.9079 -1.7896 <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 1 133.1442 77.7624 -134.2321 25.5582 89.72 2 -48.6849 99.4203 -77.1729 -8.8125 90.99 3 -25.0186 48.8352 -55.0472 -10.4102 91.91 4 -158.7989 202.5744 -185.1196 -47.1147 94.35 5 -25.7840 50.1780 -64.8426 -13.4829 91.75 6 21.1315 -77.1140 40.5653 -5.1391 90.99 7 -32.7071 -9.8107 31.2770 -3.7469 96.40 8 -14.2178 78.1705 -69.5152 -1.8542 90.50 9 -53.8592 53.7834 -36.3204 -12.1321 91.01 10 8.7027 23.4189 41.1714 24.4310 86.29 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 7656.4925 -3883.4014 -3708.3952 21.5653 2 -201.0746 -76.0725 258.7866 -6.1202 3 302.1259 -169.6120 -161.7758 -9.7540 4 49.5153 -313.3330 138.5092 -41.7695 5 468.0730 -248.3487 -258.9771 -13.0843 6 120.4254 51.5416 -188.3908 -5.4746 7 -16.8336 -4.1790 10.1947 -3.6060 8 298.5851 -282.4376 -33.4169 -5.7565 9 958.3699 -685.7185 -294.0671 -7.1386 10 -363.2779 -18.7055 452.6229 23.5465 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5025 -0.2300 -0.3881 1.1206 0.7470 2 -0.0022 -0.0117 -0.0992 0.1131 0.0754 3 -0.0089 -0.0160 -0.0430 0.0679 0.0453 4 -0.0001 -0.0330 -0.0828 0.1159 0.0773 5 -0.0159 -0.0221 -0.0582 0.0962 0.0641 6 -0.0015 -0.0139 -0.0564 0.0718 0.0479 7 -0.0069 -0.0000 -0.0077 0.0146 0.0098 8 -0.0133 -0.0174 -0.0042 0.0349 0.0233 9 -0.0827 -0.0306 -0.0166 0.1299 0.0866 10 -0.0281 -0.0001 -0.0773 0.1054 0.0703 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2048 eV 294.86 nm f=0.7393 =0.000 113 -> 114 0.69883 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.81528795 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 4.6457 eV 266.88 nm f=0.0745 =0.000 109 -> 114 0.37979 113 -> 115 0.53332 113 -> 116 -0.14594 113 -> 117 -0.17324 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8776 eV 254.19 nm f=0.0447 =0.000 112 -> 114 0.68217 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9297 eV 251.50 nm f=0.0758 =0.000 109 -> 114 -0.39588 113 -> 115 0.42237 113 -> 117 0.32990 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.0919 eV 243.49 nm f=0.0633 =0.000 111 -> 114 0.67552 112 -> 114 -0.12148 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1594 eV 240.31 nm f=0.0465 =0.000 110 -> 118 0.23352 112 -> 115 0.29780 112 -> 116 0.52758 113 -> 116 -0.14798 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3770 eV 230.58 nm f=0.0096 =0.000 103 -> 114 -0.14118 105 -> 114 0.40660 105 -> 115 0.21007 106 -> 114 0.25691 106 -> 115 0.11349 107 -> 114 -0.12886 109 -> 114 0.11607 110 -> 114 0.23926 111 -> 114 0.10451 112 -> 115 -0.12061 113 -> 117 0.10266 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.4186 eV 228.81 nm f=0.0232 =0.000 109 -> 114 0.11148 110 -> 114 -0.28177 113 -> 116 -0.17295 113 -> 117 0.26303 113 -> 119 0.35998 113 -> 120 0.26999 113 -> 122 -0.15579 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4352 eV 228.12 nm f=0.0856 =0.000 105 -> 114 -0.19001 107 -> 114 0.16385 108 -> 114 -0.15023 109 -> 114 -0.15734 110 -> 114 0.40838 113 -> 116 -0.29409 113 -> 117 -0.11959 113 -> 119 0.21820 113 -> 120 0.16503 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4899 eV 225.84 nm f=0.0696 =0.000 105 -> 114 -0.11045 109 -> 114 0.18279 110 -> 114 0.21340 111 -> 116 -0.10533 112 -> 115 0.19418 113 -> 116 0.51167 113 -> 119 0.19910 113 -> 120 0.11643 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28189 -24.90263 -24.89241 -19.30238 -14.55592 Alpha occ. eigenvalues -- -14.49139 -14.48637 -14.47096 -14.45986 -10.39732 Alpha occ. eigenvalues -- -10.39334 -10.39044 -10.38519 -10.36479 -10.35755 Alpha occ. eigenvalues -- -10.35162 -10.35068 -10.34590 -10.34449 -10.34379 Alpha occ. eigenvalues -- -10.33836 -10.33448 -10.33348 -10.32806 -10.32727 Alpha occ. eigenvalues -- -10.32239 -10.32145 -10.32000 -10.31819 -10.31672 Alpha occ. eigenvalues -- -10.29329 -8.09559 -6.03125 -6.02786 -6.02547 Alpha occ. eigenvalues -- -1.28698 -1.27966 -1.12356 -1.08387 -1.02366 Alpha occ. eigenvalues -- -0.95225 -0.94553 -0.91918 -0.91843 -0.88400 Alpha occ. eigenvalues -- -0.86386 -0.84891 -0.83730 -0.81383 -0.80265 Alpha occ. eigenvalues -- -0.79478 -0.77657 -0.76645 -0.70877 -0.69482 Alpha occ. eigenvalues -- -0.67931 -0.67059 -0.66172 -0.65904 -0.64102 Alpha occ. eigenvalues -- -0.62780 -0.62414 -0.59504 -0.59306 -0.58027 Alpha occ. eigenvalues -- -0.57383 -0.56861 -0.55546 -0.55135 -0.53189 Alpha occ. eigenvalues -- -0.52249 -0.51826 -0.50999 -0.50635 -0.50190 Alpha occ. eigenvalues -- -0.49180 -0.48842 -0.48066 -0.47880 -0.47200 Alpha occ. eigenvalues -- -0.46485 -0.46341 -0.46116 -0.45703 -0.45122 Alpha occ. eigenvalues -- -0.44297 -0.43593 -0.43507 -0.43177 -0.42079 Alpha occ. eigenvalues -- -0.41269 -0.40639 -0.40526 -0.39806 -0.39424 Alpha occ. eigenvalues -- -0.38997 -0.38903 -0.38136 -0.37753 -0.37093 Alpha occ. eigenvalues -- -0.36307 -0.36254 -0.33127 -0.32690 -0.31634 Alpha occ. eigenvalues -- -0.31585 -0.31217 -0.30919 -0.29775 -0.29365 Alpha occ. eigenvalues -- -0.28381 -0.27147 -0.25646 Alpha virt. eigenvalues -- -0.07398 -0.04442 -0.03259 -0.02523 -0.01531 Alpha virt. eigenvalues -- -0.01082 -0.00856 -0.00203 0.00319 0.00498 Alpha virt. eigenvalues -- 0.00852 0.01242 0.01514 0.01797 0.02404 Alpha virt. eigenvalues -- 0.02580 0.02626 0.02712 0.02756 0.03067 Alpha virt. eigenvalues -- 0.03474 0.03745 0.04418 0.04658 0.04896 Alpha virt. eigenvalues -- 0.05209 0.05510 0.05635 0.05780 0.06364 Alpha virt. eigenvalues -- 0.06456 0.06846 0.06997 0.07715 0.07819 Alpha virt. eigenvalues -- 0.08031 0.08228 0.08679 0.08904 0.09180 Alpha virt. eigenvalues -- 0.09348 0.09502 0.10052 0.10411 0.10689 Alpha virt. eigenvalues -- 0.10809 0.10973 0.11041 0.11174 0.11452 Alpha virt. eigenvalues -- 0.11703 0.12038 0.12210 0.12291 0.12497 Alpha virt. eigenvalues -- 0.12728 0.12805 0.13060 0.13179 0.13375 Alpha virt. eigenvalues -- 0.13520 0.13642 0.13864 0.14094 0.14333 Alpha virt. eigenvalues -- 0.14436 0.14604 0.14809 0.14992 0.15121 Alpha virt. eigenvalues -- 0.15297 0.15593 0.15868 0.15946 0.16222 Alpha virt. eigenvalues -- 0.16428 0.16521 0.16868 0.17176 0.17315 Alpha virt. eigenvalues -- 0.17535 0.17759 0.17898 0.17987 0.18167 Alpha virt. eigenvalues -- 0.18329 0.18521 0.18778 0.19012 0.19258 Alpha virt. eigenvalues -- 0.19441 0.19596 0.19909 0.20278 0.20528 Alpha virt. eigenvalues -- 0.20751 0.20971 0.21070 0.21430 0.21725 Alpha virt. eigenvalues -- 0.21854 0.22430 0.22781 0.22863 0.23198 Alpha virt. eigenvalues -- 0.23260 0.23554 0.23784 0.24162 0.24295 Alpha virt. eigenvalues -- 0.24460 0.24586 0.24840 0.25066 0.25292 Alpha virt. eigenvalues -- 0.25395 0.25823 0.26158 0.26233 0.26560 Alpha virt. eigenvalues -- 0.26664 0.26730 0.26803 0.27078 0.27203 Alpha virt. eigenvalues -- 0.27303 0.27585 0.27777 0.28149 0.28242 Alpha virt. eigenvalues -- 0.28521 0.28596 0.28953 0.29206 0.29287 Alpha virt. eigenvalues -- 0.29457 0.29678 0.29975 0.30218 0.30764 Alpha virt. eigenvalues -- 0.30863 0.31154 0.31294 0.31446 0.31554 Alpha virt. eigenvalues -- 0.31806 0.31964 0.32238 0.32575 0.32946 Alpha virt. eigenvalues -- 0.33193 0.33349 0.33785 0.34045 0.34420 Alpha virt. eigenvalues -- 0.34603 0.34726 0.35269 0.35614 0.35813 Alpha virt. eigenvalues -- 0.36078 0.36235 0.36633 0.36867 0.37346 Alpha virt. eigenvalues -- 0.37706 0.38140 0.38362 0.38705 0.38753 Alpha virt. eigenvalues -- 0.39069 0.39344 0.39598 0.39995 0.40533 Alpha virt. eigenvalues -- 0.40703 0.41303 0.41466 0.41618 0.41811 Alpha virt. eigenvalues -- 0.42032 0.42303 0.42489 0.42991 0.43161 Alpha virt. eigenvalues -- 0.43633 0.44436 0.44800 0.44959 0.45224 Alpha virt. eigenvalues -- 0.45381 0.45785 0.45939 0.46327 0.46699 Alpha virt. eigenvalues -- 0.46900 0.47269 0.47531 0.47992 0.48400 Alpha virt. eigenvalues -- 0.48862 0.49072 0.49196 0.49257 0.49515 Alpha virt. eigenvalues -- 0.50201 0.50359 0.50627 0.51067 0.51462 Alpha virt. eigenvalues -- 0.51749 0.51881 0.52113 0.52531 0.53263 Alpha virt. eigenvalues -- 0.53456 0.53543 0.54321 0.54749 0.54964 Alpha virt. eigenvalues -- 0.55676 0.56018 0.56382 0.56545 0.56784 Alpha virt. eigenvalues -- 0.56847 0.57660 0.58298 0.58570 0.58787 Alpha virt. eigenvalues -- 0.59428 0.59545 0.59901 0.60243 0.60633 Alpha virt. eigenvalues -- 0.60808 0.61227 0.61606 0.61763 0.61900 Alpha virt. eigenvalues -- 0.62598 0.62616 0.63109 0.63343 0.63518 Alpha virt. eigenvalues -- 0.63863 0.64272 0.64556 0.64805 0.65335 Alpha virt. eigenvalues -- 0.65914 0.66256 0.66429 0.66721 0.66760 Alpha virt. eigenvalues -- 0.67081 0.67654 0.67970 0.68316 0.68660 Alpha virt. eigenvalues -- 0.69082 0.69591 0.69693 0.69981 0.70278 Alpha virt. eigenvalues -- 0.70772 0.70921 0.71034 0.71855 0.72021 Alpha virt. eigenvalues -- 0.72198 0.72538 0.72924 0.73604 0.73753 Alpha virt. eigenvalues -- 0.74181 0.74259 0.74623 0.74748 0.75104 Alpha virt. eigenvalues -- 0.75371 0.75757 0.76097 0.76449 0.76927 Alpha virt. eigenvalues -- 0.77210 0.77411 0.77536 0.78125 0.78244 Alpha virt. eigenvalues -- 0.78500 0.78693 0.79292 0.79594 0.79874 Alpha virt. eigenvalues -- 0.80426 0.80687 0.81227 0.81410 0.81741 Alpha virt. eigenvalues -- 0.82089 0.82394 0.82880 0.83209 0.83408 Alpha virt. eigenvalues -- 0.83671 0.84054 0.84191 0.84744 0.84918 Alpha virt. eigenvalues -- 0.85232 0.85448 0.85932 0.86608 0.87555 Alpha virt. eigenvalues -- 0.87738 0.87899 0.88171 0.88462 0.88861 Alpha virt. eigenvalues -- 0.89061 0.89443 0.89695 0.89897 0.90026 Alpha virt. eigenvalues -- 0.90451 0.90529 0.90959 0.91135 0.91468 Alpha virt. eigenvalues -- 0.92128 0.92161 0.92248 0.93129 0.93409 Alpha virt. eigenvalues -- 0.93797 0.94149 0.94262 0.94862 0.94965 Alpha virt. eigenvalues -- 0.95531 0.95799 0.95976 0.96603 0.96717 Alpha virt. eigenvalues -- 0.96946 0.97788 0.97919 0.98110 0.98716 Alpha virt. eigenvalues -- 0.98918 0.99940 1.00149 1.00376 1.00598 Alpha virt. eigenvalues -- 1.00804 1.01629 1.01712 1.02320 1.02705 Alpha virt. eigenvalues -- 1.03308 1.03758 1.04072 1.04171 1.04685 Alpha virt. eigenvalues -- 1.05196 1.05429 1.05604 1.06186 1.06415 Alpha virt. eigenvalues -- 1.07324 1.07559 1.07995 1.08879 1.09011 Alpha virt. eigenvalues -- 1.10116 1.10457 1.10751 1.11064 1.11460 Alpha virt. eigenvalues -- 1.11956 1.12369 1.13216 1.13466 1.13774 Alpha virt. eigenvalues -- 1.14056 1.14571 1.15093 1.15895 1.16828 Alpha virt. eigenvalues -- 1.17075 1.17818 1.18146 1.18538 1.19230 Alpha virt. eigenvalues -- 1.19464 1.20533 1.20702 1.20866 1.21402 Alpha virt. eigenvalues -- 1.21621 1.22326 1.22496 1.22888 1.23367 Alpha virt. eigenvalues -- 1.24359 1.24580 1.25135 1.25328 1.26319 Alpha virt. eigenvalues -- 1.27505 1.27542 1.28228 1.28431 1.28908 Alpha virt. eigenvalues -- 1.29754 1.30112 1.31051 1.31296 1.31965 Alpha virt. eigenvalues -- 1.32393 1.33270 1.33559 1.34107 1.34900 Alpha virt. eigenvalues -- 1.35383 1.35557 1.35802 1.35956 1.36855 Alpha virt. eigenvalues -- 1.37518 1.38436 1.38767 1.39871 1.40618 Alpha virt. eigenvalues -- 1.41282 1.41530 1.42114 1.42542 1.43237 Alpha virt. eigenvalues -- 1.43821 1.44044 1.44370 1.45048 1.45188 Alpha virt. eigenvalues -- 1.45430 1.45657 1.46445 1.47507 1.47642 Alpha virt. eigenvalues -- 1.47656 1.48703 1.49412 1.50397 1.51506 Alpha virt. eigenvalues -- 1.51818 1.52431 1.52597 1.53186 1.53807 Alpha virt. eigenvalues -- 1.54293 1.54694 1.54913 1.55724 1.56717 Alpha virt. eigenvalues -- 1.56813 1.58264 1.58364 1.59567 1.60593 Alpha virt. eigenvalues -- 1.61538 1.61802 1.62606 1.63464 1.64356 Alpha virt. eigenvalues -- 1.65158 1.65878 1.66603 1.67597 1.67933 Alpha virt. eigenvalues -- 1.68999 1.69663 1.70464 1.70764 1.71867 Alpha virt. eigenvalues -- 1.72381 1.72808 1.74000 1.74548 1.75097 Alpha virt. eigenvalues -- 1.76106 1.76957 1.77423 1.78363 1.78896 Alpha virt. eigenvalues -- 1.79549 1.80368 1.80694 1.81420 1.82689 Alpha virt. eigenvalues -- 1.83193 1.84645 1.85323 1.86313 1.88446 Alpha virt. eigenvalues -- 1.88806 1.88910 1.89478 1.89992 1.90617 Alpha virt. eigenvalues -- 1.91488 1.92604 1.93564 1.94970 1.96306 Alpha virt. eigenvalues -- 1.96786 1.97847 1.99449 1.99979 2.00761 Alpha virt. eigenvalues -- 2.01120 2.02080 2.03232 2.03697 2.05220 Alpha virt. eigenvalues -- 2.05580 2.05817 2.06237 2.07086 2.08555 Alpha virt. eigenvalues -- 2.08864 2.09558 2.10257 2.10949 2.11587 Alpha virt. eigenvalues -- 2.12450 2.14380 2.15276 2.15920 2.16564 Alpha virt. eigenvalues -- 2.17339 2.17813 2.19257 2.19818 2.20882 Alpha virt. eigenvalues -- 2.22289 2.24107 2.25676 2.26254 2.28262 Alpha virt. eigenvalues -- 2.28464 2.29281 2.30557 2.31422 2.31653 Alpha virt. eigenvalues -- 2.32101 2.35198 2.35684 2.36952 2.37460 Alpha virt. eigenvalues -- 2.39403 2.40035 2.40881 2.42052 2.43325 Alpha virt. eigenvalues -- 2.43822 2.44430 2.46426 2.46515 2.47269 Alpha virt. eigenvalues -- 2.48543 2.49908 2.51589 2.52178 2.54078 Alpha virt. eigenvalues -- 2.54383 2.55325 2.55561 2.56623 2.57264 Alpha virt. eigenvalues -- 2.58328 2.58704 2.60684 2.61385 2.62866 Alpha virt. eigenvalues -- 2.64551 2.65101 2.66620 2.67297 2.69201 Alpha virt. eigenvalues -- 2.69600 2.71495 2.72579 2.75434 2.76130 Alpha virt. eigenvalues -- 2.77784 2.78200 2.79775 2.81790 2.83974 Alpha virt. eigenvalues -- 2.84384 2.85896 2.87580 2.88897 2.89357 Alpha virt. eigenvalues -- 2.89463 2.89897 2.91044 2.91278 2.91911 Alpha virt. eigenvalues -- 2.92910 2.93512 2.93946 2.94426 2.95935 Alpha virt. eigenvalues -- 2.95992 2.96872 2.97010 2.98191 2.99557 Alpha virt. eigenvalues -- 3.00962 3.02096 3.03830 3.04427 3.05512 Alpha virt. eigenvalues -- 3.06215 3.07513 3.07936 3.09026 3.10137 Alpha virt. eigenvalues -- 3.10849 3.11772 3.13195 3.13466 3.14598 Alpha virt. eigenvalues -- 3.14874 3.15295 3.16032 3.18151 3.18306 Alpha virt. eigenvalues -- 3.19145 3.19493 3.21600 3.22376 3.22762 Alpha virt. eigenvalues -- 3.23453 3.24721 3.25267 3.26140 3.26542 Alpha virt. eigenvalues -- 3.27526 3.28055 3.28982 3.30184 3.30643 Alpha virt. eigenvalues -- 3.31385 3.32190 3.32855 3.33614 3.34289 Alpha virt. eigenvalues -- 3.34579 3.35820 3.36200 3.37342 3.38018 Alpha virt. eigenvalues -- 3.38659 3.39186 3.40010 3.40343 3.40384 Alpha virt. eigenvalues -- 3.40874 3.41214 3.42199 3.42481 3.43378 Alpha virt. eigenvalues -- 3.43935 3.44503 3.45087 3.45585 3.46589 Alpha virt. eigenvalues -- 3.46843 3.47422 3.47936 3.48570 3.49134 Alpha virt. eigenvalues -- 3.50118 3.50966 3.51122 3.51541 3.52172 Alpha virt. eigenvalues -- 3.53181 3.53892 3.54374 3.56098 3.56405 Alpha virt. eigenvalues -- 3.56929 3.57134 3.57467 3.57896 3.58091 Alpha virt. eigenvalues -- 3.58444 3.58961 3.59627 3.60128 3.61152 Alpha virt. eigenvalues -- 3.61329 3.61651 3.62144 3.62912 3.63037 Alpha virt. eigenvalues -- 3.63543 3.64392 3.65196 3.65629 3.66331 Alpha virt. eigenvalues -- 3.67377 3.67809 3.68206 3.68750 3.69007 Alpha virt. eigenvalues -- 3.69644 3.70381 3.71435 3.71952 3.72128 Alpha virt. eigenvalues -- 3.72897 3.74405 3.74954 3.75050 3.75736 Alpha virt. eigenvalues -- 3.76328 3.77652 3.77865 3.79415 3.80292 Alpha virt. eigenvalues -- 3.80587 3.81572 3.82574 3.83606 3.83930 Alpha virt. eigenvalues -- 3.84259 3.85481 3.86199 3.86825 3.87724 Alpha virt. eigenvalues -- 3.89009 3.89890 3.90852 3.91040 3.91903 Alpha virt. eigenvalues -- 3.92812 3.94303 3.95203 3.96671 3.98499 Alpha virt. eigenvalues -- 3.99808 4.00242 4.02089 4.02473 4.03099 Alpha virt. eigenvalues -- 4.03718 4.05103 4.05335 4.06449 4.07278 Alpha virt. eigenvalues -- 4.07581 4.08369 4.09085 4.10601 4.11165 Alpha virt. eigenvalues -- 4.12660 4.12768 4.14406 4.15282 4.16827 Alpha virt. eigenvalues -- 4.17343 4.18812 4.19798 4.21398 4.22376 Alpha virt. eigenvalues -- 4.23225 4.25136 4.28118 4.31943 4.32287 Alpha virt. eigenvalues -- 4.35093 4.38773 4.39344 4.42650 4.49905 Alpha virt. eigenvalues -- 4.51353 4.51574 4.54358 4.56092 4.58391 Alpha virt. eigenvalues -- 4.66052 4.67059 4.68428 4.75176 4.78582 Alpha virt. eigenvalues -- 4.80246 4.81321 4.81495 4.84999 4.87027 Alpha virt. eigenvalues -- 4.88504 4.94701 4.98194 5.01692 5.02748 Alpha virt. eigenvalues -- 5.04414 5.06545 5.08106 5.09824 5.10531 Alpha virt. eigenvalues -- 5.10580 5.13701 5.15229 5.15841 5.17510 Alpha virt. eigenvalues -- 5.20235 5.21376 5.25851 5.27675 5.28727 Alpha virt. eigenvalues -- 5.32514 5.34518 5.37477 5.40202 5.46045 Alpha virt. eigenvalues -- 5.52185 5.53643 5.60084 5.63421 5.70791 Alpha virt. eigenvalues -- 5.73862 5.79381 5.94810 5.98434 6.40090 Alpha virt. eigenvalues -- 6.50168 6.55246 6.67522 6.81591 6.88113 Alpha virt. eigenvalues -- 6.99086 7.11549 7.16685 7.27722 7.49591 Alpha virt. eigenvalues -- 8.19122 8.21816 8.23203 8.23421 8.26178 Alpha virt. eigenvalues -- 8.26571 8.31356 8.31633 8.33201 8.34230 Alpha virt. eigenvalues -- 8.36107 8.37688 8.38355 8.39777 8.40714 Alpha virt. eigenvalues -- 8.43130 8.45286 8.46418 8.46681 8.47613 Alpha virt. eigenvalues -- 8.48164 8.48860 8.51166 8.51609 8.52285 Alpha virt. eigenvalues -- 8.53313 8.53529 8.54553 8.56764 8.57929 Alpha virt. eigenvalues -- 8.61998 8.62041 8.63180 8.65798 8.66301 Alpha virt. eigenvalues -- 8.66388 8.67019 8.69744 8.71382 8.71730 Alpha virt. eigenvalues -- 8.73131 8.74187 8.74590 8.76986 8.78861 Alpha virt. eigenvalues -- 8.80871 8.81351 8.83588 8.86478 8.87091 Alpha virt. eigenvalues -- 8.88977 8.93810 9.09051 9.16401 9.19761 Alpha virt. eigenvalues -- 9.23412 9.26142 9.29026 9.51388 9.58998 Alpha virt. eigenvalues -- 9.76697 9.81030 17.41749 17.82333 17.93339 Alpha virt. eigenvalues -- 23.76173 23.79388 23.92776 23.97894 24.04697 Alpha virt. eigenvalues -- 24.06756 24.08694 24.08866 24.09839 24.12276 Alpha virt. eigenvalues -- 24.13249 24.14148 24.15050 24.16927 24.20363 Alpha virt. eigenvalues -- 24.22916 24.23211 24.25751 24.26882 24.31010 Alpha virt. eigenvalues -- 24.31370 24.35107 35.67669 35.69671 35.81437 Alpha virt. eigenvalues -- 35.82438 35.94254 50.25732 66.95765 67.01253 Alpha virt. eigenvalues -- 189.56627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.755927 -0.003906 0.000019 -0.000562 -0.022046 -0.019925 2 F -0.003906 9.299798 0.000216 -0.001147 -0.037725 -0.006975 3 F 0.000019 0.000216 9.363326 0.002725 0.000825 0.000151 4 O -0.000562 -0.001147 0.002725 8.288805 0.032910 -0.001697 5 N -0.022046 -0.037725 0.000825 0.032910 6.845035 -0.210644 6 N -0.019925 -0.006975 0.000151 -0.001697 -0.210644 7.652873 7 N 0.000562 0.002221 0.000409 -0.001533 0.004863 -0.009654 8 N -0.272791 0.000618 -0.000023 0.011542 0.009397 0.003209 9 N 0.000046 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001553 0.000975 -0.000676 0.005394 -0.039573 0.332620 11 C -0.000463 -0.035972 -0.004885 -0.009109 0.283271 -0.152078 12 C 0.520818 0.114920 0.001513 -0.162160 -0.610604 -0.744829 13 C -0.291268 -0.121411 -0.026187 0.265955 -0.226989 0.086527 14 C 0.380293 -0.047028 0.007974 -0.105260 -0.026489 -0.171902 15 C -0.219794 -0.002167 -0.005213 0.085568 0.008909 0.000750 16 C -1.248132 0.025191 0.000478 0.012152 -0.033418 -0.076749 17 C -2.791927 -0.003346 -0.000005 -0.018352 0.020244 0.017099 18 C 2.397327 0.007957 0.000030 -0.029461 -0.007852 -0.045545 19 C -0.014009 -0.000000 -0.000000 0.000072 -0.000019 0.000190 20 C 0.312357 0.000011 -0.000001 0.005142 0.001761 -0.001404 21 C -0.261148 -0.000018 0.000000 0.001036 0.000302 0.001424 22 C -0.010909 -0.000002 -0.000000 0.001654 -0.000514 0.000092 23 C -0.041622 -0.000002 -0.000000 -0.000218 0.000024 0.000849 24 C -0.053508 -0.000006 0.000001 -0.008136 -0.000969 0.005541 25 C 0.297638 0.000046 -0.000002 0.012489 -0.002604 -0.002324 26 C -0.189661 -0.030698 -0.060009 -0.100684 -0.073655 0.495504 27 C 0.006330 -0.000585 -0.117917 -0.034421 0.168730 0.151482 28 C 0.030460 -0.010992 0.303550 0.046057 0.008595 -0.094399 29 C -0.013941 0.075830 -0.156636 0.041296 0.029890 0.069943 30 C -0.020513 -0.016538 0.033142 0.011115 0.135003 -0.019573 31 C -0.153761 0.111934 0.016368 -0.003903 0.210118 0.087774 32 H -0.000082 0.000022 -0.000192 -0.000787 0.026932 -0.051008 33 H 0.001078 0.019117 -0.000330 -0.001550 -0.076036 -0.003265 34 H 0.013131 -0.000532 0.000911 0.089545 -0.048701 0.073496 35 H -0.121322 0.025770 0.000470 -0.010639 -0.023282 -0.015440 36 H -0.201101 -0.000067 -0.000000 -0.000521 -0.000577 0.000125 37 H 0.014569 0.000004 0.000000 0.000100 0.000137 -0.000031 38 H 0.000437 -0.000000 0.000000 0.000011 -0.000004 0.000004 39 H 0.000653 0.000000 0.000000 -0.000006 0.000027 0.000013 40 H 0.000320 0.000059 -0.000023 0.003457 0.001651 -0.004035 41 H -0.003697 -0.001776 -0.023361 -0.019068 -0.007118 -0.002544 42 H -0.000088 -0.001307 -0.017299 -0.000367 -0.001051 0.000556 43 H 0.001113 -0.024046 -0.001589 -0.000246 0.000006 -0.001738 44 H -0.054960 -0.039283 -0.000072 0.015981 0.102567 0.044001 45 H -0.048233 0.001368 0.000073 -0.000339 -0.068661 0.037619 46 H 0.004975 -0.001568 0.001091 -0.010914 0.000096 0.001272 47 H -0.001471 -0.000844 -0.000288 0.000790 -0.001249 -0.000600 48 H -0.000880 0.001117 -0.003169 0.009920 0.003343 0.000386 7 8 9 10 11 12 1 S 0.000562 -0.272791 0.000046 -0.001553 -0.000463 0.520818 2 F 0.002221 0.000618 0.000000 0.000975 -0.035972 0.114920 3 F 0.000409 -0.000023 0.000000 -0.000676 -0.004885 0.001513 4 O -0.001533 0.011542 -0.000000 0.005394 -0.009109 -0.162160 5 N 0.004863 0.009397 0.000000 -0.039573 0.283271 -0.610604 6 N -0.009654 0.003209 -0.000000 0.332620 -0.152078 -0.744829 7 N 6.892886 -0.000247 0.000000 0.271068 0.207973 0.071829 8 N -0.000247 7.024194 0.000014 0.001144 0.008788 0.059025 9 N 0.000000 0.000014 6.979315 -0.000000 -0.000000 -0.000002 10 C 0.271068 0.001144 -0.000000 5.037455 -0.194329 -0.107879 11 C 0.207973 0.008788 -0.000000 -0.194329 6.067650 -0.990156 12 C 0.071829 0.059025 -0.000002 -0.107879 -0.990156 15.030261 13 C 0.021456 0.085106 -0.000007 -0.035949 0.104659 -2.115234 14 C 0.002989 -0.370127 0.000020 -0.007809 -0.073882 1.226674 15 C -0.000416 0.146492 -0.000001 0.002159 0.002152 -0.236316 16 C 0.003583 0.411656 -0.000111 -0.008160 -0.034684 0.497285 17 C -0.000534 0.081433 0.000054 0.003648 -0.000614 -0.338257 18 C 0.000376 -0.144847 -0.003097 -0.004565 0.010870 0.254991 19 C -0.000001 -0.000900 -0.191320 0.000030 -0.000011 -0.000450 20 C -0.000047 -0.223172 0.026665 -0.001109 0.001123 -0.015969 21 C -0.000018 -0.103987 0.001978 0.000191 0.000192 -0.042359 22 C 0.000001 -0.038523 -0.048425 -0.000036 -0.000136 0.001114 23 C -0.000001 0.016128 0.566626 0.000080 -0.000073 -0.002013 24 C 0.000013 0.068932 -0.024617 0.000908 -0.000340 -0.022503 25 C 0.000063 0.122827 0.000786 0.000345 -0.000727 0.082977 26 C 0.012804 0.071301 -0.000003 0.037405 0.117555 -2.293758 27 C -0.018768 0.012238 0.000000 0.025160 0.091620 -1.733033 28 C 0.010589 -0.001475 0.000000 -0.024596 -0.090064 0.803495 29 C -0.001465 0.002849 -0.000000 0.017536 0.079604 -0.573351 30 C -0.029099 -0.009438 0.000000 0.005309 0.085940 -0.756255 31 C -0.004149 0.000580 -0.000000 0.008409 -0.012202 -1.558444 32 H -0.024346 -0.000209 0.000000 0.406913 -0.030167 0.023566 33 H 0.000442 -0.000376 -0.000000 -0.012092 0.353814 0.116559 34 H 0.000668 -0.009987 -0.000013 0.007190 -0.029613 0.050891 35 H 0.001425 0.008672 0.000000 -0.002266 -0.011095 0.175270 36 H -0.000004 0.017791 -0.000037 0.000076 -0.000292 -0.004080 37 H -0.000003 0.003311 0.000309 0.000002 0.000059 -0.000546 38 H 0.000000 -0.000365 -0.004568 0.000002 -0.000003 0.000126 39 H 0.000001 -0.000438 -0.004066 0.000003 -0.000021 0.000375 40 H -0.000036 -0.006408 0.000067 -0.000222 0.000771 -0.010760 41 H 0.000201 0.001838 -0.000000 0.003142 -0.002901 -0.046800 42 H 0.000446 0.000020 -0.000000 0.000333 0.002607 -0.006616 43 H -0.000236 -0.000134 0.000000 0.000164 -0.000217 0.008831 44 H -0.011633 0.022927 -0.000000 0.000513 0.035205 -0.182246 45 H 0.006548 -0.021443 -0.000004 -0.010705 0.010771 0.176457 46 H -0.000074 -0.017262 0.000000 -0.000558 0.002898 -0.025386 47 H 0.000028 0.008878 0.000000 0.000071 -0.000829 -0.001551 48 H 0.000009 0.005294 -0.000000 -0.000006 -0.002035 -0.013750 13 14 15 16 17 18 1 S -0.291268 0.380293 -0.219794 -1.248132 -2.791927 2.397327 2 F -0.121411 -0.047028 -0.002167 0.025191 -0.003346 0.007957 3 F -0.026187 0.007974 -0.005213 0.000478 -0.000005 0.000030 4 O 0.265955 -0.105260 0.085568 0.012152 -0.018352 -0.029461 5 N -0.226989 -0.026489 0.008909 -0.033418 0.020244 -0.007852 6 N 0.086527 -0.171902 0.000750 -0.076749 0.017099 -0.045545 7 N 0.021456 0.002989 -0.000416 0.003583 -0.000534 0.000376 8 N 0.085106 -0.370127 0.146492 0.411656 0.081433 -0.144847 9 N -0.000007 0.000020 -0.000001 -0.000111 0.000054 -0.003097 10 C -0.035949 -0.007809 0.002159 -0.008160 0.003648 -0.004565 11 C 0.104659 -0.073882 0.002152 -0.034684 -0.000614 0.010870 12 C -2.115234 1.226674 -0.236316 0.497285 -0.338257 0.254991 13 C 12.566967 -1.172736 0.180131 -1.763766 0.211053 -0.398418 14 C -1.172736 8.589497 -0.741212 1.102258 -0.413721 0.517830 15 C 0.180131 -0.741212 6.394348 -0.511251 0.148354 -0.265838 16 C -1.763766 1.102258 -0.511251 9.455824 1.113879 -2.554416 17 C 0.211053 -0.413721 0.148354 1.113879 10.778571 -3.562010 18 C -0.398418 0.517830 -0.265838 -2.554416 -3.562010 10.282967 19 C 0.002844 -0.005284 0.000164 0.027088 0.024294 0.086204 20 C -0.007434 0.030329 0.016916 -0.366790 -0.713832 0.874570 21 C 0.027427 0.009671 -0.001531 -0.248028 0.806859 -0.212799 22 C -0.013763 0.009913 0.001622 0.023630 -0.052049 0.031188 23 C 0.009208 -0.011330 -0.002976 0.045061 0.004525 -0.166868 24 C 0.053813 -0.058599 -0.002011 0.147132 0.250157 -0.251356 25 C -0.057428 -0.007924 -0.039389 -0.104366 -1.128208 0.188016 26 C 2.158481 -1.383137 0.356497 -0.813431 0.181614 -0.371209 27 C -1.235155 -0.654641 -0.045773 -0.294918 -0.011577 0.029829 28 C 0.357353 0.407918 -0.188974 0.111031 -0.017810 0.033025 29 C -0.442999 -0.180144 0.024686 -0.040802 0.006212 -0.007921 30 C -1.364849 -0.016300 -0.064507 0.156790 0.003039 0.020232 31 C -0.484608 -0.655016 0.257142 -0.190563 0.140689 -0.123487 32 H -0.008307 0.001240 -0.000053 0.000931 0.000307 -0.000440 33 H 0.003407 0.016842 -0.005556 0.006584 -0.001934 0.002944 34 H 0.107353 -0.127502 -0.078238 -0.030656 -0.016517 -0.085750 35 H -0.274446 0.438093 -0.136001 0.121299 0.035028 0.139583 36 H -0.006922 -0.000934 -0.001031 -0.004608 0.589188 -0.187057 37 H 0.005490 -0.002571 0.000119 0.005480 -0.012958 0.001850 38 H -0.000677 0.000171 0.000049 -0.000240 0.009170 -0.004271 39 H -0.001567 0.000372 -0.000066 0.001598 0.000273 -0.003463 40 H 0.028499 -0.004415 0.014165 -0.000585 0.029318 0.019487 41 H 0.014600 -0.049780 0.037568 -0.011489 0.005059 -0.003865 42 H 0.006277 -0.008098 0.002457 -0.000910 0.000055 -0.000092 43 H 0.010618 -0.002369 0.001962 -0.003088 -0.000176 -0.000371 44 H -0.074915 -0.007558 0.063229 0.008977 0.050742 -0.052301 45 H 0.194844 -0.046521 -0.068820 0.018901 0.015767 -0.037132 46 H -0.009766 0.031899 0.314266 0.002881 -0.017691 0.009311 47 H -0.017464 -0.099990 0.565067 -0.009474 0.011942 -0.045993 48 H -0.002355 -0.137667 0.511679 -0.056126 -0.005834 -0.010289 19 20 21 22 23 24 1 S -0.014009 0.312357 -0.261148 -0.010909 -0.041622 -0.053508 2 F -0.000000 0.000011 -0.000018 -0.000002 -0.000002 -0.000006 3 F -0.000000 -0.000001 0.000000 -0.000000 -0.000000 0.000001 4 O 0.000072 0.005142 0.001036 0.001654 -0.000218 -0.008136 5 N -0.000019 0.001761 0.000302 -0.000514 0.000024 -0.000969 6 N 0.000190 -0.001404 0.001424 0.000092 0.000849 0.005541 7 N -0.000001 -0.000047 -0.000018 0.000001 -0.000001 0.000013 8 N -0.000900 -0.223172 -0.103987 -0.038523 0.016128 0.068932 9 N -0.191320 0.026665 0.001978 -0.048425 0.566626 -0.024617 10 C 0.000030 -0.001109 0.000191 -0.000036 0.000080 0.000908 11 C -0.000011 0.001123 0.000192 -0.000136 -0.000073 -0.000340 12 C -0.000450 -0.015969 -0.042359 0.001114 -0.002013 -0.022503 13 C 0.002844 -0.007434 0.027427 -0.013763 0.009208 0.053813 14 C -0.005284 0.030329 0.009671 0.009913 -0.011330 -0.058599 15 C 0.000164 0.016916 -0.001531 0.001622 -0.002976 -0.002011 16 C 0.027088 -0.366790 -0.248028 0.023630 0.045061 0.147132 17 C 0.024294 -0.713832 0.806859 -0.052049 0.004525 0.250157 18 C 0.086204 0.874570 -0.212799 0.031188 -0.166868 -0.251356 19 C 11.554097 -0.952587 -0.298348 0.402986 -3.649934 0.195235 20 C -0.952587 6.367399 0.461652 -0.578250 0.163779 -0.934170 21 C -0.298348 0.461652 5.803383 0.359422 -0.030062 -0.019183 22 C 0.402986 -0.578250 0.359422 6.707782 0.293870 -0.894043 23 C -3.649934 0.163779 -0.030062 0.293870 7.427192 0.459502 24 C 0.195235 -0.934170 -0.019183 -0.894043 0.459502 7.103173 25 C -0.423647 0.942539 -0.521779 -0.198752 0.009977 -0.035155 26 C 0.001369 -0.019194 0.004348 -0.000947 0.002604 0.021873 27 C -0.000136 0.011294 0.004760 0.000425 0.000081 -0.006954 28 C -0.000039 0.001014 0.000150 0.000065 -0.000127 -0.002226 29 C 0.000003 0.000729 0.000152 0.000007 0.000012 0.000086 30 C -0.000004 -0.001054 0.000078 -0.000070 -0.000023 0.000394 31 C 0.000102 -0.002408 0.004527 -0.000456 0.000312 0.004902 32 H 0.000008 -0.000094 -0.000034 -0.000013 0.000004 0.000105 33 H -0.000003 0.000145 -0.000049 -0.000001 -0.000008 -0.000045 34 H 0.002408 -0.014635 -0.001113 0.010559 0.010479 0.014959 35 H -0.000198 -0.000265 0.009310 -0.000420 -0.000562 -0.003181 36 H 0.002975 -0.069630 0.064694 -0.011154 0.010939 0.007533 37 H 0.013222 -0.041646 0.387233 -0.024409 -0.012392 0.001145 38 H -0.053645 0.024165 -0.018065 0.385165 -0.020462 0.009630 39 H -0.043376 0.019413 -0.000063 0.017979 -0.022221 0.384726 40 H -0.002665 -0.044233 0.000167 -0.028143 -0.023138 0.040158 41 H 0.000053 -0.000795 0.000095 -0.000145 -0.000163 0.000159 42 H 0.000000 0.000002 0.000000 0.000000 -0.000000 0.000000 43 H -0.000000 -0.000021 -0.000014 -0.000000 -0.000000 0.000001 44 H 0.000174 -0.004597 -0.000371 -0.000851 0.000329 0.003128 45 H 0.000316 0.007971 -0.003774 -0.001567 0.004695 0.002601 46 H 0.000067 -0.002515 0.002429 0.000606 0.000777 -0.000967 47 H -0.000011 -0.002553 -0.001882 -0.000036 -0.000262 0.001220 48 H 0.000008 0.001986 -0.000242 0.000076 0.000013 -0.000645 25 26 27 28 29 30 1 S 0.297638 -0.189661 0.006330 0.030460 -0.013941 -0.020513 2 F 0.000046 -0.030698 -0.000585 -0.010992 0.075830 -0.016538 3 F -0.000002 -0.060009 -0.117917 0.303550 -0.156636 0.033142 4 O 0.012489 -0.100684 -0.034421 0.046057 0.041296 0.011115 5 N -0.002604 -0.073655 0.168730 0.008595 0.029890 0.135003 6 N -0.002324 0.495504 0.151482 -0.094399 0.069943 -0.019573 7 N 0.000063 0.012804 -0.018768 0.010589 -0.001465 -0.029099 8 N 0.122827 0.071301 0.012238 -0.001475 0.002849 -0.009438 9 N 0.000786 -0.000003 0.000000 0.000000 -0.000000 0.000000 10 C 0.000345 0.037405 0.025160 -0.024596 0.017536 0.005309 11 C -0.000727 0.117555 0.091620 -0.090064 0.079604 0.085940 12 C 0.082977 -2.293758 -1.733033 0.803495 -0.573351 -0.756255 13 C -0.057428 2.158481 -1.235155 0.357353 -0.442999 -1.364849 14 C -0.007924 -1.383137 -0.654641 0.407918 -0.180144 -0.016300 15 C -0.039389 0.356497 -0.045773 -0.188974 0.024686 -0.064507 16 C -0.104366 -0.813431 -0.294918 0.111031 -0.040802 0.156790 17 C -1.128208 0.181614 -0.011577 -0.017810 0.006212 0.003039 18 C 0.188016 -0.371209 0.029829 0.033025 -0.007921 0.020232 19 C -0.423647 0.001369 -0.000136 -0.000039 0.000003 -0.000004 20 C 0.942539 -0.019194 0.011294 0.001014 0.000729 -0.001054 21 C -0.521779 0.004348 0.004760 0.000150 0.000152 0.000078 22 C -0.198752 -0.000947 0.000425 0.000065 0.000007 -0.000070 23 C 0.009977 0.002604 0.000081 -0.000127 0.000012 -0.000023 24 C -0.035155 0.021873 -0.006954 -0.002226 0.000086 0.000394 25 C 6.598923 -0.023445 0.002746 0.002105 -0.000857 0.000575 26 C -0.023445 9.333662 0.099521 -1.201493 -0.022974 -2.338178 27 C 0.002746 0.099521 8.801892 -1.128923 0.483437 0.714319 28 C 0.002105 -1.201493 -1.128923 8.146417 -0.878467 0.174646 29 C -0.000857 -0.022974 0.483437 -0.878467 7.327831 0.439684 30 C 0.000575 -2.338178 0.714319 0.174646 0.439684 10.301154 31 C -0.009863 1.561441 0.312571 -0.452685 -0.699040 -1.633414 32 H -0.000067 -0.002039 -0.004631 -0.002767 0.000850 0.001299 33 H 0.000097 0.006019 -0.011105 0.002327 0.013820 -0.021960 34 H 0.003621 0.056199 -0.029765 -0.009474 0.020923 -0.010215 35 H -0.004570 -0.187489 -0.055989 0.045796 -0.002688 0.088086 36 H -0.045039 0.001352 -0.001033 -0.000307 0.000039 0.000421 37 H 0.010996 0.000653 0.000317 0.000034 0.000002 -0.000023 38 H -0.003682 -0.000038 -0.000015 -0.000000 0.000000 0.000000 39 H -0.031955 -0.000276 0.000120 0.000065 0.000001 -0.000003 40 H 0.371595 0.004693 -0.003866 -0.001752 -0.000257 0.000497 41 H -0.000847 0.048459 0.471004 -0.116334 -0.022774 -0.004521 42 H -0.000008 -0.013195 0.030454 -0.073877 0.388793 -0.050524 43 H 0.000008 0.009867 -0.000645 0.006493 -0.101158 0.333600 44 H -0.000009 0.036575 0.040846 -0.026337 0.015801 0.076310 45 H -0.008290 0.075563 0.017734 -0.011174 0.005650 -0.031479 46 H 0.007243 0.010350 0.032613 0.016901 -0.000206 -0.006191 47 H 0.000580 0.021690 -0.016230 -0.012126 0.000859 0.003478 48 H -0.000626 0.024675 0.032610 -0.038552 0.012537 0.022841 31 32 33 34 35 36 1 S -0.153761 -0.000082 0.001078 0.013131 -0.121322 -0.201101 2 F 0.111934 0.000022 0.019117 -0.000532 0.025770 -0.000067 3 F 0.016368 -0.000192 -0.000330 0.000911 0.000470 -0.000000 4 O -0.003903 -0.000787 -0.001550 0.089545 -0.010639 -0.000521 5 N 0.210118 0.026932 -0.076036 -0.048701 -0.023282 -0.000577 6 N 0.087774 -0.051008 -0.003265 0.073496 -0.015440 0.000125 7 N -0.004149 -0.024346 0.000442 0.000668 0.001425 -0.000004 8 N 0.000580 -0.000209 -0.000376 -0.009987 0.008672 0.017791 9 N -0.000000 0.000000 -0.000000 -0.000013 0.000000 -0.000037 10 C 0.008409 0.406913 -0.012092 0.007190 -0.002266 0.000076 11 C -0.012202 -0.030167 0.353814 -0.029613 -0.011095 -0.000292 12 C -1.558444 0.023566 0.116559 0.050891 0.175270 -0.004080 13 C -0.484608 -0.008307 0.003407 0.107353 -0.274446 -0.006922 14 C -0.655016 0.001240 0.016842 -0.127502 0.438093 -0.000934 15 C 0.257142 -0.000053 -0.005556 -0.078238 -0.136001 -0.001031 16 C -0.190563 0.000931 0.006584 -0.030656 0.121299 -0.004608 17 C 0.140689 0.000307 -0.001934 -0.016517 0.035028 0.589188 18 C -0.123487 -0.000440 0.002944 -0.085750 0.139583 -0.187057 19 C 0.000102 0.000008 -0.000003 0.002408 -0.000198 0.002975 20 C -0.002408 -0.000094 0.000145 -0.014635 -0.000265 -0.069630 21 C 0.004527 -0.000034 -0.000049 -0.001113 0.009310 0.064694 22 C -0.000456 -0.000013 -0.000001 0.010559 -0.000420 -0.011154 23 C 0.000312 0.000004 -0.000008 0.010479 -0.000562 0.010939 24 C 0.004902 0.000105 -0.000045 0.014959 -0.003181 0.007533 25 C -0.009863 -0.000067 0.000097 0.003621 -0.004570 -0.045039 26 C 1.561441 -0.002039 0.006019 0.056199 -0.187489 0.001352 27 C 0.312571 -0.004631 -0.011105 -0.029765 -0.055989 -0.001033 28 C -0.452685 -0.002767 0.002327 -0.009474 0.045796 -0.000307 29 C -0.699040 0.000850 0.013820 0.020923 -0.002688 0.000039 30 C -1.633414 0.001299 -0.021960 -0.010215 0.088086 0.000421 31 C 8.870388 0.001743 -0.036639 0.003429 -0.140764 0.003310 32 H 0.001743 0.637154 0.003227 0.001067 -0.000070 0.000004 33 H -0.036639 0.003227 0.636271 -0.000724 0.007294 -0.000051 34 H 0.003429 0.001067 -0.000724 0.650167 -0.002670 -0.000760 35 H -0.140764 -0.000070 0.007294 -0.002670 0.854234 0.007245 36 H 0.003310 0.000004 -0.000051 -0.000760 0.007245 0.823832 37 H -0.000147 -0.000001 -0.000007 -0.000258 -0.000426 -0.039759 38 H 0.000005 0.000000 0.000000 0.000102 0.000005 0.001905 39 H -0.000039 0.000007 -0.000001 0.000798 -0.000006 -0.000318 40 H 0.002853 -0.000078 -0.000015 -0.036696 -0.001572 -0.000913 41 H 0.034386 -0.000596 -0.001356 -0.022604 -0.004719 0.000115 42 H 0.017099 0.000022 -0.000066 -0.000103 -0.000657 0.000001 43 H 0.040165 -0.000008 -0.003500 -0.000130 -0.006405 -0.000005 44 H 0.168393 0.002059 -0.046341 -0.004197 -0.046292 0.000915 45 H -0.025211 -0.003672 0.019784 0.019268 0.010513 -0.001246 46 H -0.016015 0.000001 0.000055 0.014895 0.005030 -0.000910 47 H 0.015669 0.000005 -0.000128 -0.001797 -0.029048 0.000885 48 H 0.054157 -0.000062 -0.000971 -0.000140 -0.032769 -0.000285 37 38 39 40 41 42 1 S 0.014569 0.000437 0.000653 0.000320 -0.003697 -0.000088 2 F 0.000004 -0.000000 0.000000 0.000059 -0.001776 -0.001307 3 F 0.000000 0.000000 0.000000 -0.000023 -0.023361 -0.017299 4 O 0.000100 0.000011 -0.000006 0.003457 -0.019068 -0.000367 5 N 0.000137 -0.000004 0.000027 0.001651 -0.007118 -0.001051 6 N -0.000031 0.000004 0.000013 -0.004035 -0.002544 0.000556 7 N -0.000003 0.000000 0.000001 -0.000036 0.000201 0.000446 8 N 0.003311 -0.000365 -0.000438 -0.006408 0.001838 0.000020 9 N 0.000309 -0.004568 -0.004066 0.000067 -0.000000 -0.000000 10 C 0.000002 0.000002 0.000003 -0.000222 0.003142 0.000333 11 C 0.000059 -0.000003 -0.000021 0.000771 -0.002901 0.002607 12 C -0.000546 0.000126 0.000375 -0.010760 -0.046800 -0.006616 13 C 0.005490 -0.000677 -0.001567 0.028499 0.014600 0.006277 14 C -0.002571 0.000171 0.000372 -0.004415 -0.049780 -0.008098 15 C 0.000119 0.000049 -0.000066 0.014165 0.037568 0.002457 16 C 0.005480 -0.000240 0.001598 -0.000585 -0.011489 -0.000910 17 C -0.012958 0.009170 0.000273 0.029318 0.005059 0.000055 18 C 0.001850 -0.004271 -0.003463 0.019487 -0.003865 -0.000092 19 C 0.013222 -0.053645 -0.043376 -0.002665 0.000053 0.000000 20 C -0.041646 0.024165 0.019413 -0.044233 -0.000795 0.000002 21 C 0.387233 -0.018065 -0.000063 0.000167 0.000095 0.000000 22 C -0.024409 0.385165 0.017979 -0.028143 -0.000145 0.000000 23 C -0.012392 -0.020462 -0.022221 -0.023138 -0.000163 -0.000000 24 C 0.001145 0.009630 0.384726 0.040158 0.000159 0.000000 25 C 0.010996 -0.003682 -0.031955 0.371595 -0.000847 -0.000008 26 C 0.000653 -0.000038 -0.000276 0.004693 0.048459 -0.013195 27 C 0.000317 -0.000015 0.000120 -0.003866 0.471004 0.030454 28 C 0.000034 -0.000000 0.000065 -0.001752 -0.116334 -0.073877 29 C 0.000002 0.000000 0.000001 -0.000257 -0.022774 0.388793 30 C -0.000023 0.000000 -0.000003 0.000497 -0.004521 -0.050524 31 C -0.000147 0.000005 -0.000039 0.002853 0.034386 0.017099 32 H -0.000001 0.000000 0.000007 -0.000078 -0.000596 0.000022 33 H -0.000007 0.000000 -0.000001 -0.000015 -0.001356 -0.000066 34 H -0.000258 0.000102 0.000798 -0.036696 -0.022604 -0.000103 35 H -0.000426 0.000005 -0.000006 -0.001572 -0.004719 -0.000657 36 H -0.039759 0.001905 -0.000318 -0.000913 0.000115 0.000001 37 H 0.656548 -0.009241 0.002062 -0.001437 -0.000005 -0.000000 38 H -0.009241 0.597048 -0.000574 0.001998 -0.000001 0.000000 39 H 0.002062 -0.000574 0.593025 -0.010295 -0.000013 -0.000000 40 H -0.001437 0.001998 -0.010295 0.662637 0.001480 0.000005 41 H -0.000005 -0.000001 -0.000013 0.001480 0.644756 0.002678 42 H -0.000000 0.000000 -0.000000 0.000005 0.002678 0.620703 43 H 0.000000 -0.000000 0.000000 0.000001 0.001419 0.003876 44 H 0.000408 -0.000023 0.000026 0.000396 0.001695 0.000216 45 H -0.001209 -0.000062 -0.000485 -0.001687 -0.002634 -0.000005 46 H 0.000402 -0.000038 0.000204 -0.006647 -0.004281 -0.000088 47 H -0.000269 0.000029 -0.000033 0.001676 0.001274 0.000078 48 H 0.000009 -0.000001 -0.000016 0.000569 0.001119 -0.000144 43 44 45 46 47 48 1 S 0.001113 -0.054960 -0.048233 0.004975 -0.001471 -0.000880 2 F -0.024046 -0.039283 0.001368 -0.001568 -0.000844 0.001117 3 F -0.001589 -0.000072 0.000073 0.001091 -0.000288 -0.003169 4 O -0.000246 0.015981 -0.000339 -0.010914 0.000790 0.009920 5 N 0.000006 0.102567 -0.068661 0.000096 -0.001249 0.003343 6 N -0.001738 0.044001 0.037619 0.001272 -0.000600 0.000386 7 N -0.000236 -0.011633 0.006548 -0.000074 0.000028 0.000009 8 N -0.000134 0.022927 -0.021443 -0.017262 0.008878 0.005294 9 N 0.000000 -0.000000 -0.000004 0.000000 0.000000 -0.000000 10 C 0.000164 0.000513 -0.010705 -0.000558 0.000071 -0.000006 11 C -0.000217 0.035205 0.010771 0.002898 -0.000829 -0.002035 12 C 0.008831 -0.182246 0.176457 -0.025386 -0.001551 -0.013750 13 C 0.010618 -0.074915 0.194844 -0.009766 -0.017464 -0.002355 14 C -0.002369 -0.007558 -0.046521 0.031899 -0.099990 -0.137667 15 C 0.001962 0.063229 -0.068820 0.314266 0.565067 0.511679 16 C -0.003088 0.008977 0.018901 0.002881 -0.009474 -0.056126 17 C -0.000176 0.050742 0.015767 -0.017691 0.011942 -0.005834 18 C -0.000371 -0.052301 -0.037132 0.009311 -0.045993 -0.010289 19 C -0.000000 0.000174 0.000316 0.000067 -0.000011 0.000008 20 C -0.000021 -0.004597 0.007971 -0.002515 -0.002553 0.001986 21 C -0.000014 -0.000371 -0.003774 0.002429 -0.001882 -0.000242 22 C -0.000000 -0.000851 -0.001567 0.000606 -0.000036 0.000076 23 C -0.000000 0.000329 0.004695 0.000777 -0.000262 0.000013 24 C 0.000001 0.003128 0.002601 -0.000967 0.001220 -0.000645 25 C 0.000008 -0.000009 -0.008290 0.007243 0.000580 -0.000626 26 C 0.009867 0.036575 0.075563 0.010350 0.021690 0.024675 27 C -0.000645 0.040846 0.017734 0.032613 -0.016230 0.032610 28 C 0.006493 -0.026337 -0.011174 0.016901 -0.012126 -0.038552 29 C -0.101158 0.015801 0.005650 -0.000206 0.000859 0.012537 30 C 0.333600 0.076310 -0.031479 -0.006191 0.003478 0.022841 31 C 0.040165 0.168393 -0.025211 -0.016015 0.015669 0.054157 32 H -0.000008 0.002059 -0.003672 0.000001 0.000005 -0.000062 33 H -0.003500 -0.046341 0.019784 0.000055 -0.000128 -0.000971 34 H -0.000130 -0.004197 0.019268 0.014895 -0.001797 -0.000140 35 H -0.006405 -0.046292 0.010513 0.005030 -0.029048 -0.032769 36 H -0.000005 0.000915 -0.001246 -0.000910 0.000885 -0.000285 37 H 0.000000 0.000408 -0.001209 0.000402 -0.000269 0.000009 38 H -0.000000 -0.000023 -0.000062 -0.000038 0.000029 -0.000001 39 H 0.000000 0.000026 -0.000485 0.000204 -0.000033 -0.000016 40 H 0.000001 0.000396 -0.001687 -0.006647 0.001676 0.000569 41 H 0.001419 0.001695 -0.002634 -0.004281 0.001274 0.001119 42 H 0.003876 0.000216 -0.000005 -0.000088 0.000078 -0.000144 43 H 0.640122 -0.000199 0.000062 0.000240 0.000129 -0.000428 44 H -0.000199 0.790949 -0.121254 -0.000703 0.000913 0.003800 45 H 0.000062 -0.121254 0.723122 0.001659 -0.002215 -0.000978 46 H 0.000240 -0.000703 0.001659 0.607272 -0.021456 -0.043015 47 H 0.000129 0.000913 -0.002215 -0.021456 0.548568 0.002051 48 H -0.000428 0.003800 -0.000978 -0.043015 0.002051 0.584659 Mulliken charges: 1 1 S -0.674778 2 F -0.299230 3 F -0.315399 4 O -0.422632 5 N 0.625144 6 N -0.427142 7 N -0.411188 8 N 0.015950 9 N -0.299609 10 C 0.283838 11 C 0.209376 12 C -0.621670 13 C -0.347447 14 C -0.184037 15 C -0.519318 16 C 1.107071 17 C 0.568777 18 C -0.327871 19 C -0.677319 20 C 0.727446 21 C -0.186617 22 C -0.344538 23 C 0.957386 24 C -0.458415 25 C -0.004628 26 C 0.373438 27 C -0.136052 28 C -0.123117 29 C 0.086615 30 C -0.213222 31 C 0.274348 32 H 0.022256 33 H 0.014283 34 H 0.410732 35 H 0.142129 36 H 0.045296 37 H 0.042876 38 H 0.085953 39 H 0.097559 40 H 0.003359 41 H 0.083086 42 H 0.097818 43 H 0.088046 44 H 0.187065 45 H 0.167516 46 H 0.116817 47 H 0.081920 48 H 0.078128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.674778 2 F -0.299230 3 F -0.315399 4 O -0.011900 5 N 0.625144 6 N -0.427142 7 N -0.411188 8 N 0.015950 9 N -0.299609 10 C 0.306095 11 C 0.223659 12 C -0.267090 13 C -0.347447 14 C -0.041907 15 C -0.242453 16 C 1.107071 17 C 0.614073 18 C -0.327871 19 C -0.677319 20 C 0.727446 21 C -0.143741 22 C -0.258585 23 C 0.957386 24 C -0.360856 25 C -0.001269 26 C 0.373438 27 C -0.052966 28 C -0.123117 29 C 0.184432 30 C -0.125176 31 C 0.274348 Electronic spatial extent (au): = 100081.1252 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9383 Y= 0.6607 Z= -2.0963 Tot= 11.1569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6462 YY= -203.6474 ZZ= -227.2393 XY= -87.7379 XZ= -83.1068 YZ= 6.8372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1981 YY= 6.1969 ZZ= -17.3950 XY= -87.7379 XZ= -83.1068 YZ= 6.8372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -277.1619 YYY= -5318.5616 ZZZ= -3886.2815 XYY= -908.8896 XXY= -1640.4601 XXZ= -1192.9326 XZZ= -944.0575 YZZ= -1450.4914 YYZ= -1088.7702 XYZ= -507.2004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3690.2633 YYYY= -98587.4541 ZZZZ= -59175.8746 XXXY= -1922.3290 XXXZ= -2486.0160 YYYX= -10695.1667 YYYZ= -26265.2299 ZZZX= -11696.5602 ZZZY= -22898.3075 XXYY= -15637.6516 XXZZ= -10660.5064 YYZZ= -20764.6661 XXYZ= -8194.9142 YYXZ= -4463.3363 ZZXY= -5006.9525 N-N= 3.134205945092D+03 E-N=-1.048049484637D+04 KE= 1.792875114839D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\06-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S, 0,-2.901339,8.099884,6.702104\F,0,-1.709385,11.024725,3.033159\F,0,2.3 16076,9.186785,-0.079983\O,0,1.179743,8.318096,4.482436\N,0,1.080694,1 1.283638,4.98421\N,0,2.361022,11.070277,5.349767\N,0,2.16983,13.016233 ,4.216799\N,0,-0.477954,7.325368,6.511303\N,0,3.571138,4.01125,12.0335 8\C,0,2.970042,12.136278,4.868222\C,0,0.988166,12.440476,4.307616\C,0, 0.046246,10.312499,5.238147\C,0,0.063992,9.133632,4.235434\C,0,-1.2554 33,8.315252,4.392887\C,0,-1.255298,7.085032,3.484858\C,0,-1.424475,7.8 91941,5.821396\C,0,-2.169771,7.374189,8.069802\C,0,-0.875839,7.028309, 7.794876\C,0,2.817516,4.523188,11.316896\C,0,0.070066,6.386974,8.71332 4\C,0,-0.202944,6.285412,10.08126\C,0,0.691554,5.673615,10.937467\C,0, 1.888495,5.153198,10.435185\C,0,2.17472,5.253123,9.071219\C,0,1.270516 ,5.864628,8.222973\C,0,0.188455,9.632096,2.808213\C,0,1.219099,9.18065 ,1.99041\C,0,1.312099,9.63837,0.689199\C,0,0.41259,10.53931,0.150873\C ,0,-0.617437,11.000276,0.958834\C,0,-0.707426,10.540666,2.257228\H,0,4 .02877,12.286964,4.998457\H,0,0.053836,12.812384,3.921281\H,0,1.008407 ,7.866728,5.325733\H,0,-2.084543,8.968622,4.122031\H,0,-2.727035,7.230 089,8.979001\H,0,-1.115678,6.699272,10.485781\H,0,0.474599,5.601459,11 .99318\H,0,3.099597,4.850536,8.68452\H,0,1.485406,5.937031,7.167358\H, 0,1.940679,8.479228,2.377268\H,0,0.521439,10.87222,-0.870352\H,0,-1.34 586,11.710537,0.596855\H,0,-0.908416,10.830189,5.20383\H,0,0.19551,9.9 18157,6.240521\H,0,-0.40149,6.452381,3.719491\H,0,-2.16806,6.508974,3. 625468\H,0,-1.191277,7.382871,2.439843\\Version=ES64L-G16RevA.03\HF=-1 797.9698119\RMSD=3.517e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 1 days 17 hours 24 minutes 50.9 seconds. Elapsed time: 0 days 10 hours 22 minutes 10.7 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 6 06:47:16 2024.