Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_carbontetrachloride_UV.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_carbontetrachloride_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-8786.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= 8788. 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 arbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=11/2; 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 -2.9008 8.09084 6.69401 F -1.72357 11.01685 3.03371 F 2.31108 9.21122 -0.08631 O 1.18247 8.32095 4.47013 N 1.08154 11.27882 4.98941 N 2.35516 11.06779 5.37824 N 2.18346 13.0047 4.22526 N -0.47436 7.32329 6.50953 N 3.56443 4.01103 12.04179 C 2.97186 12.12951 4.89751 C 1.00123 12.43069 4.30102 C 0.04478 10.30982 5.23537 C 0.06425 9.13317 4.23034 C -1.25229 8.30945 4.38824 C -1.24614 7.07933 3.48013 C -1.42055 7.88567 5.81649 C -2.16951 7.36899 8.06457 C -0.87406 7.02697 7.79259 C 2.81372 4.52408 11.32321 C 0.07148 6.38858 8.71349 C -0.19107 6.31195 10.08473 C 0.70181 5.70018 10.94272 C 1.88697 5.15513 10.43931 C 2.163 5.23191 9.07196 C 1.26068 5.84335 8.22158 C 0.18318 9.63553 2.80399 C 1.21669 9.19319 1.985 C 1.30586 9.65368 0.68441 C 0.39908 10.54915 0.14884 C -0.63336 11.0017 0.95826 C -0.71915 10.53912 2.25575 H 4.02821 12.28103 5.04382 H 0.07364 12.79891 3.8952 H 1.02859 7.88251 5.32246 H -2.08413 8.95973 4.11738 H -2.72763 7.22085 8.97258 H -1.09368 6.74742 10.48982 H 0.49388 5.64704 12.00142 H 3.07949 4.811 8.68476 H 1.46717 5.89815 7.16316 H 1.94455 8.4982 2.37168 H 0.50597 10.88465 -0.87175 H -1.36677 11.70821 0.59888 H -0.91004 10.82757 5.19771 H 0.19014 9.91312 6.23751 H -0.38803 6.45261 3.71442 H -2.15532 6.49733 3.62038 H -1.18327 7.37803 2.43529 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900804 8.090835 6.694008 2 9 0 -1.723566 11.016853 3.033709 3 9 0 2.311077 9.211221 -0.086314 4 8 0 1.182467 8.320945 4.470128 5 7 0 1.081539 11.278817 4.989411 6 7 0 2.355163 11.067791 5.378236 7 7 0 2.183463 13.004700 4.225258 8 7 0 -0.474356 7.323294 6.509528 9 7 0 3.564426 4.011035 12.041787 10 6 0 2.971855 12.129514 4.897505 11 6 0 1.001231 12.430685 4.301019 12 6 0 0.044784 10.309816 5.235368 13 6 0 0.064245 9.133170 4.230340 14 6 0 -1.252294 8.309447 4.388236 15 6 0 -1.246140 7.079334 3.480128 16 6 0 -1.420546 7.885672 5.816485 17 6 0 -2.169513 7.368995 8.064571 18 6 0 -0.874061 7.026973 7.792590 19 6 0 2.813723 4.524083 11.323215 20 6 0 0.071478 6.388578 8.713489 21 6 0 -0.191073 6.311948 10.084731 22 6 0 0.701814 5.700178 10.942720 23 6 0 1.886971 5.155133 10.439307 24 6 0 2.162997 5.231914 9.071960 25 6 0 1.260684 5.843354 8.221581 26 6 0 0.183184 9.635528 2.803987 27 6 0 1.216689 9.193190 1.984999 28 6 0 1.305861 9.653685 0.684411 29 6 0 0.399077 10.549148 0.148836 30 6 0 -0.633363 11.001705 0.958261 31 6 0 -0.719153 10.539124 2.255745 32 1 0 4.028214 12.281035 5.043820 33 1 0 0.073644 12.798908 3.895199 34 1 0 1.028591 7.882513 5.322464 35 1 0 -2.084132 8.959729 4.117382 36 1 0 -2.727625 7.220849 8.972577 37 1 0 -1.093676 6.747415 10.489819 38 1 0 0.493876 5.647040 12.001424 39 1 0 3.079492 4.810999 8.684761 40 1 0 1.467170 5.898154 7.163157 41 1 0 1.944552 8.498196 2.371679 42 1 0 0.505967 10.884645 -0.871748 43 1 0 -1.366770 11.708208 0.598876 44 1 0 -0.910044 10.827567 5.197710 45 1 0 0.190144 9.913115 6.237514 46 1 0 -0.388028 6.452609 3.714420 47 1 0 -2.155320 6.497329 3.620379 48 1 0 -1.183271 7.378034 2.435287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831693 0.000000 3 F 8.625064 5.410471 0.000000 4 O 4.655287 4.216189 4.777815 0.000000 5 N 5.378470 3.429579 5.616912 3.004804 0.000000 6 N 6.182128 4.704831 5.771490 3.121705 1.348271 7 N 7.489364 4.542708 5.744251 4.795781 2.185598 8 N 2.551627 5.223430 7.404596 2.810609 4.514170 9 N 9.329668 12.577353 13.255325 9.032113 10.426955 10 C 7.350270 5.172884 5.813047 4.229629 2.074952 11 C 6.307660 3.321071 5.597261 4.117209 1.344296 12 C 3.965854 2.911059 5.887554 2.415683 1.440250 13 C 3.993449 2.859450 4.867016 1.402722 2.492965 14 C 2.842879 3.063803 5.790717 2.436165 3.824310 15 C 3.753674 3.991401 5.469757 2.901694 5.033059 16 C 1.733004 4.199995 7.108103 2.962738 4.296267 17 C 1.712975 6.230193 9.481899 5.006196 5.942445 18 C 2.538971 6.267994 8.774575 4.116118 5.455306 19 C 8.173561 11.465556 12.345010 8.002622 9.420402 20 C 3.976235 7.543409 9.508925 4.793167 6.229239 21 C 4.690851 8.614034 10.868150 6.119350 7.228528 22 C 6.061819 9.833715 11.685749 6.999564 8.167453 23 C 6.750437 10.111312 11.288065 6.793364 8.237086 24 C 6.282529 9.221245 9.986531 5.628535 7.375757 25 C 4.970174 7.911059 9.025906 4.496440 6.326395 26 C 5.198973 2.365698 3.614112 2.345788 2.878110 27 C 6.351669 3.615334 2.342722 2.633980 3.659863 28 C 7.500252 4.068766 1.341734 4.015355 4.606995 29 C 7.731222 3.612043 2.345440 4.924648 4.942604 30 C 6.820062 2.344410 3.600930 4.776706 4.389516 31 C 5.518324 1.357313 4.053500 3.666056 3.355975 32 H 8.263909 6.222674 6.220176 4.910164 3.112924 33 H 6.232706 2.673546 5.807758 4.648891 2.126929 34 H 4.167094 4.757820 5.715340 0.970761 3.413006 35 H 2.839178 2.352895 6.087049 3.347110 4.019960 36 H 2.445147 7.119546 10.555264 6.063916 6.844154 37 H 4.413465 8.615012 11.380566 6.625217 7.451151 38 H 6.757562 10.685123 12.732597 8.021493 9.012801 39 H 7.105235 9.670387 9.842976 5.803581 7.712334 40 H 4.909903 7.309871 8.015199 3.633645 5.815962 41 H 6.505839 4.498556 2.585435 2.239571 3.915248 42 H 8.755120 4.498988 2.583733 5.963711 5.902528 43 H 7.251847 2.556108 4.497887 5.740971 5.045334 44 H 3.700234 2.319601 6.396023 3.345315 2.052661 45 H 3.617050 3.891644 6.706848 2.577472 2.053652 46 H 4.227975 4.804097 5.416704 2.555040 5.203606 47 H 3.541497 4.577848 6.407299 3.897239 5.934150 48 H 4.647011 3.727067 4.682896 3.259812 5.183534 6 7 8 9 10 6 N 0.000000 7 N 2.260632 0.000000 8 N 4.827759 6.675348 0.000000 9 N 9.780748 11.995466 7.608463 0.000000 10 C 1.318585 1.356255 6.129824 10.830587 0.000000 11 C 2.202500 1.316399 5.756762 11.720920 2.080831 12 C 2.435732 3.585620 3.288207 9.919166 3.463120 13 C 3.210721 4.413599 2.959804 9.975281 4.228165 14 C 4.647828 5.820343 2.465272 10.012691 5.718016 15 C 5.699122 6.886752 3.135671 10.288732 6.730881 16 C 4.957209 6.459515 1.300713 8.866631 6.176399 17 C 6.431966 8.090111 2.300827 7.744172 7.689377 18 C 5.708345 7.603126 1.376161 6.844832 7.014878 19 C 8.852862 11.076962 6.466732 1.158930 9.957778 20 C 6.183378 8.269085 2.455417 5.378751 7.478788 21 C 7.159082 9.206779 3.726278 4.819548 8.411629 22 C 7.906220 10.033724 4.865293 3.500814 9.112303 23 C 7.796997 10.015888 5.071484 2.586650 8.973881 24 C 6.909268 9.160084 4.230314 3.503487 8.102914 25 C 6.047912 8.252696 2.851616 4.822716 7.313918 26 C 3.660004 4.168027 4.416992 11.331578 4.287128 27 C 4.040335 4.525596 5.179528 11.554462 4.492805 28 C 5.013255 4.953492 6.521647 12.881405 5.162889 29 C 5.607307 5.082419 7.185222 13.935876 5.627308 30 C 5.335900 4.756024 6.661273 13.759922 5.457764 31 C 4.413712 4.287566 5.338179 12.519250 4.809551 32 H 2.093536 2.144024 6.855701 10.843410 1.077154 33 H 3.225135 2.145373 6.092403 12.481152 3.138843 34 H 3.450927 5.364177 1.995168 8.158928 4.689764 35 H 5.073561 5.880969 3.315367 10.917508 6.018233 36 H 7.317990 8.950349 3.339809 7.701484 8.554839 37 H 7.529171 9.441291 4.069141 5.620880 8.761821 38 H 8.758741 10.837833 5.823077 3.479428 9.931189 39 H 7.113734 9.371594 4.865501 3.484929 8.241089 40 H 5.540724 7.723168 2.495552 5.635666 6.799052 41 H 3.976280 4.878669 4.934907 10.782838 4.541103 42 H 6.520381 5.769584 8.253938 14.945236 6.396451 43 H 6.091404 5.237909 7.413480 14.645934 6.122040 44 H 3.279005 3.905811 3.767044 10.645533 4.105402 45 H 2.599797 4.192898 2.687513 8.939234 3.800785 46 H 5.620790 7.057154 2.928852 9.535629 6.701922 47 H 6.657600 7.844539 3.443115 10.479373 7.722725 48 H 5.898794 6.796931 4.135819 11.232193 6.775260 11 12 13 14 15 11 C 0.000000 12 C 2.507167 0.000000 13 C 3.428782 1.547564 0.000000 14 C 4.697934 2.530123 1.561001 0.000000 15 C 5.861868 3.896584 2.549151 1.529011 0.000000 16 C 5.368313 2.891602 2.505337 1.499263 2.477733 17 C 7.059649 4.642836 4.775282 3.903995 4.685471 18 C 6.701335 4.261539 4.243361 3.657516 4.328800 19 C 10.728966 8.843281 8.894503 8.885686 9.193792 20 C 7.539323 5.241579 5.256564 4.914257 5.440710 21 C 8.503638 6.289269 6.503720 6.129131 6.732223 22 C 9.460527 7.365753 7.566239 7.320388 7.834978 23 C 9.560166 7.552840 7.595945 7.511334 7.870775 24 C 8.714005 6.707559 6.562457 6.562979 6.804687 25 C 7.670140 5.508644 5.308894 5.204921 5.503925 26 C 3.274631 2.526941 1.516902 2.515737 3.005705 27 C 3.986445 3.631131 2.524537 3.557025 3.573419 28 C 4.569943 4.767812 3.792909 4.697814 4.577775 29 C 4.598195 5.104470 4.333103 5.071075 5.083685 30 C 3.985964 4.385458 3.832047 4.404096 4.703223 31 C 3.274274 3.084532 2.547439 3.131009 3.707691 32 H 3.120381 4.448608 5.126778 6.639809 7.571105 33 H 1.077356 2.827095 3.681038 4.707065 5.884526 34 H 4.661541 2.620546 1.920115 2.501498 3.035408 35 H 4.647658 2.757700 2.158325 1.090038 2.155043 36 H 7.929074 5.585222 5.825832 4.937391 5.690503 37 H 8.659644 6.449500 6.798065 6.300351 7.019201 38 H 10.274799 8.229379 8.528038 8.252160 8.814284 39 H 9.033049 7.165525 6.900344 7.033039 7.137551 40 H 7.147230 5.020191 4.586387 4.572746 4.724610 41 H 4.480701 3.884817 2.719075 3.784436 3.663652 42 H 5.421535 6.151421 5.412401 6.114782 6.040620 43 H 4.453680 5.044308 4.676126 5.091555 5.453681 44 H 2.650852 1.086821 2.180831 2.667079 4.136701 45 H 3.278114 1.087565 2.157061 2.841163 4.206709 46 H 6.165349 4.168771 2.766972 2.156115 1.088133 47 H 6.755131 4.688678 3.499454 2.165371 1.088581 48 H 5.812253 4.236026 2.803393 2.164787 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.425242 0.000000 18 C 2.222836 1.367168 0.000000 19 C 7.717084 6.598858 5.685906 0.000000 20 C 3.586092 2.530682 1.466168 4.219825 0.000000 21 C 4.712339 3.018712 2.496326 3.709326 1.398252 22 C 5.963144 4.394680 3.763919 2.447067 2.416752 23 C 6.306028 5.195731 4.258191 1.427721 2.792105 24 C 5.521080 4.934834 3.752698 2.447982 2.416780 25 C 4.140597 3.757457 2.478331 3.711137 1.397660 26 C 3.835243 6.192423 5.727869 10.277347 6.743692 27 C 4.831656 7.194112 6.541548 10.561882 7.379020 28 C 6.074319 8.471410 7.885295 11.906747 8.755040 29 C 6.521302 8.908978 8.511966 12.922797 9.527379 30 C 5.825089 8.127483 7.909771 12.699380 9.051039 31 C 4.495735 6.774638 6.558647 11.440321 7.717162 32 H 7.043097 8.465512 7.693712 10.053661 7.990199 33 H 5.483049 7.204122 7.028729 11.452344 8.019243 34 H 2.498467 4.243904 3.233196 7.104559 3.827134 35 H 2.116813 4.256527 4.325156 9.776910 5.690490 36 H 3.480138 1.076063 2.205823 6.595800 2.931685 37 H 4.821050 2.724998 2.720557 4.572256 2.154460 38 H 6.850544 5.055451 4.635704 2.665087 3.396883 39 H 6.158812 5.871970 4.619209 2.667282 3.396723 40 H 3.755350 4.025094 2.674281 4.583379 2.142896 41 H 4.854458 7.114046 6.284533 9.832549 6.940998 42 H 7.578770 9.968740 9.584199 13.946312 10.596234 43 H 6.468239 8.672357 8.596874 13.568332 9.808872 44 H 3.049302 4.665498 4.602088 9.545793 5.747061 45 H 2.623378 3.921564 3.446826 7.860610 4.308932 46 H 2.745622 4.789287 4.146998 8.477275 5.020551 47 H 2.700050 4.528890 4.396532 9.376501 5.559697 48 H 3.427316 5.715032 5.377690 10.154618 6.478367 21 22 23 24 25 21 C 0.000000 22 C 1.381179 0.000000 23 C 2.404623 1.398247 0.000000 24 C 2.780975 2.419519 1.397041 0.000000 25 C 2.408009 2.781624 2.405035 1.382451 0.000000 26 C 8.012209 9.055105 9.015262 7.911951 6.700143 27 C 8.711430 9.628447 9.393109 8.173874 7.079427 28 C 10.088312 11.010358 10.757911 9.520384 8.445685 29 C 10.817770 11.836895 11.713369 10.535964 9.383820 30 C 10.270438 11.383247 11.420364 10.341288 9.107789 31 C 8.912963 10.044804 10.136564 9.106814 7.846095 32 H 8.879367 9.442968 9.191011 8.330369 7.694227 33 H 8.970007 10.022680 10.224520 9.403385 8.276858 34 H 5.160760 6.037934 5.861527 4.729828 3.552030 35 H 6.797328 8.060484 8.379221 7.515488 6.143618 36 H 2.914976 4.237329 5.264312 5.280523 4.285802 37 H 1.080935 2.127348 3.379670 3.861734 3.391938 38 H 2.141254 1.080239 2.150092 3.397065 3.861832 39 H 3.861264 3.397406 2.149178 1.080303 2.142045 40 H 3.384758 3.861355 3.385480 2.138125 1.079769 41 H 8.296490 9.101431 8.733041 7.457217 6.460435 42 H 11.892849 12.903438 12.754389 11.557528 10.424627 43 H 10.976490 12.139628 12.262288 11.233646 9.970239 44 H 6.692586 7.867232 8.214264 7.467578 6.220791 45 H 5.283447 6.336372 6.570592 5.817205 4.652476 46 H 6.374907 7.348621 7.216867 6.058140 4.837762 47 H 6.758734 7.900338 8.039862 7.068866 5.767827 48 H 7.786847 8.873847 8.856185 7.736199 6.466016 26 27 28 29 30 26 C 0.000000 27 C 1.390876 0.000000 28 C 2.398611 1.382583 0.000000 29 C 2.816228 2.424584 1.382372 0.000000 30 C 2.437190 2.783453 2.377549 1.387771 0.000000 31 C 1.389700 2.373252 2.711784 2.385289 1.380147 32 H 5.176854 5.176470 5.772228 6.334898 6.329200 33 H 3.348091 4.237525 4.660466 4.382073 3.515025 34 H 3.182845 3.590533 4.972471 5.854371 5.615845 35 H 2.705999 3.936620 4.874312 4.943879 4.031680 36 H 7.235675 8.262808 9.533173 9.935404 9.105496 37 H 8.309247 9.146123 10.504771 11.118337 10.448037 38 H 10.029826 10.650183 12.032760 12.826671 12.324551 39 H 8.139299 8.219516 9.518559 10.628875 10.573974 40 H 5.883787 6.142746 7.490273 8.483706 8.304168 41 H 2.140755 1.078111 2.142418 3.396458 3.861470 42 H 3.895576 3.395166 2.139328 1.079618 2.158867 43 H 3.400129 3.862760 3.372141 2.159669 1.079903 44 H 2.888947 4.185175 5.163148 5.223260 4.252035 45 H 3.444737 4.433505 5.670016 6.125373 5.452862 46 H 3.359486 3.616186 4.721981 5.487673 5.324554 47 H 3.997923 4.616555 5.528315 5.915555 5.449094 48 H 2.664473 3.042591 3.799991 4.217540 3.951581 31 32 33 34 35 31 C 0.000000 32 H 5.774522 0.000000 33 H 2.902234 4.150439 0.000000 34 H 4.417800 5.331264 5.207682 0.000000 35 H 2.797025 7.017844 4.409610 3.507372 0.000000 36 H 7.756336 9.310315 8.046218 5.279231 5.197182 37 H 9.072888 9.301269 9.026196 5.700353 6.817865 38 H 10.971882 10.242543 10.818350 7.063410 8.931862 39 H 9.411342 8.364088 9.786813 4.994540 8.045864 40 H 7.099388 7.196645 7.761564 2.741931 5.591219 41 H 3.357700 5.078568 4.931281 3.150426 4.414837 42 H 3.376613 7.024961 5.155103 6.903202 5.941829 43 H 2.128704 7.013666 3.759011 6.533451 4.522016 44 H 2.962228 5.150014 2.559368 3.528061 2.456504 45 H 4.131972 4.665054 3.718577 2.379843 3.252113 46 H 4.351664 7.432432 6.365637 2.576284 3.053653 47 H 4.501212 8.585659 6.689821 3.866926 2.513065 48 H 3.200020 7.615999 5.753004 3.671869 2.478458 36 37 38 39 40 36 H 0.000000 37 H 2.279463 0.000000 38 H 4.693491 2.452773 0.000000 39 H 6.293872 4.941991 4.287730 0.000000 40 H 4.756031 4.283206 4.941577 2.469163 0.000000 41 H 8.187350 8.843091 10.147194 7.398548 5.472328 42 H 10.990462 12.196751 13.897885 11.612023 9.505193 43 H 9.597249 11.068640 13.046757 11.520515 9.212911 44 H 5.528258 6.684892 8.665990 8.017170 5.814915 45 H 4.821021 5.454535 7.177347 6.353655 4.313644 46 H 5.806214 6.818422 8.372642 6.278763 3.955119 47 H 5.431118 6.955490 8.830807 7.476291 5.102227 48 H 6.719070 8.079678 9.865097 7.988538 5.618508 41 42 43 44 45 41 H 0.000000 42 H 4.276036 0.000000 43 H 4.940836 2.519551 0.000000 44 H 4.643397 6.232709 4.704615 0.000000 45 H 4.474888 7.182285 6.118871 1.768567 0.000000 46 H 3.380578 6.440117 6.187558 4.648968 4.321503 47 H 4.729870 6.819838 6.074912 4.773850 4.900836 48 H 3.322963 5.107477 4.707067 4.427743 4.771775 46 47 48 46 H 0.000000 47 H 1.770357 0.000000 48 H 1.767768 1.767757 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): 0.2392848 0.0703510 0.0656579 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 3133.8246807245 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 = 3133.7848536474 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.23D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 6.93D-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= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3125 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2091 328. Error on total polarization charges = 0.01238 SCF Done: E(RPW6B95D3) = -1797.96382928 A.U. after 15 cycles NFock= 15 Conv=0.39D-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 0.12729741D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.2280, EpsInf= 2.1319) Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3125 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2091 328. 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 10 New state 6 was old state 5 New state 8 was old state 18 New state 9 was old state 15 New state 10 was old state 8 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 7 New state 7 was old state 6 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 130 NMult 120 NNew 10 Iteration 7 Dimension 136 NMult 130 NNew 6 Iteration 8 Dimension 140 NMult 136 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 -1.7953 1.1903 -1.5302 6.9817 0.7237 2 -0.0557 -0.3011 0.8110 0.7514 0.0856 3 -0.2228 0.2985 -0.4851 0.3741 0.0444 4 0.0582 -0.4657 0.7298 0.7528 0.0908 5 -0.2557 0.2736 -0.4383 0.3323 0.0407 6 -0.1059 0.2801 -0.5505 0.3927 0.0496 7 -0.0486 -0.1223 0.3621 0.1484 0.0194 8 -0.1313 0.2249 -0.0600 0.0714 0.0094 9 0.5648 -0.3970 0.4250 0.6572 0.0871 10 -0.0527 0.1296 0.0977 0.0291 0.0039 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2824 -0.1870 0.2403 0.1724 0.7393 2 0.0104 0.0523 -0.1404 0.0225 0.0879 3 0.0400 -0.0538 0.0877 0.0122 0.0456 4 -0.0090 0.0854 -0.1348 0.0255 0.0941 5 0.0476 -0.0509 0.0815 0.0115 0.0417 6 0.0208 -0.0547 0.1074 0.0149 0.0526 7 0.0099 0.0244 -0.0719 0.0059 0.0199 8 0.0268 -0.0428 0.0128 0.0027 0.0091 9 -0.1131 0.0810 -0.0852 0.0266 0.0892 10 0.0104 -0.0268 -0.0203 0.0012 0.0041 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.9176 4.5193 -3.3592 2 -2.7917 -0.5668 -0.3683 3 1.8939 0.7765 -0.4792 4 -3.3223 -1.1310 -0.2057 5 1.7445 0.8229 -0.5892 6 1.9972 -0.2231 -0.5495 7 -0.9749 -0.0882 0.1983 8 1.1617 0.7901 -0.0715 9 -2.5985 -2.1628 1.0686 10 0.0106 0.4480 -0.0945 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0484 -4.5454 8.0525 3.2033 5.0691 -0.2760 2 -0.3161 1.5172 -3.5438 0.3704 -0.0172 -1.2622 3 0.1586 -1.4709 2.2125 0.3552 0.7668 0.4864 4 -0.7488 2.4567 -2.2541 0.3827 -0.3682 -1.0555 5 0.0650 -1.3205 2.5518 0.4483 0.9604 0.2112 6 0.0433 -2.0388 0.8001 0.5980 -0.1412 2.0358 7 0.0427 0.6955 -2.0583 0.3106 0.0016 -0.6527 8 0.1715 -1.1668 0.0252 0.2111 0.6510 -0.3402 9 -0.4783 1.9095 -2.3276 -1.0932 -2.0909 0.3037 10 -0.0743 -0.8782 -0.6094 0.1002 0.1003 -0.5690 <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 1 148.6501 37.4383 -100.3193 28.5897 89.68 2 -60.0233 126.8459 -96.1791 -9.7855 90.94 3 -22.6262 43.5643 -53.2039 -10.7553 92.01 4 -173.9933 232.1558 -210.3319 -50.7232 93.97 5 -8.6529 16.3100 -34.1549 -8.8326 91.82 6 18.0862 -73.4656 35.6997 -6.5599 91.19 7 -69.7269 -14.4682 -9.5423 -31.2458 109.93 8 -7.4538 32.9860 -38.1493 -4.2057 92.76 9 -6.6219 133.9495 -29.3465 32.6603 87.27 10 -16.5793 -3.2489 -15.2131 -11.6805 128.17 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 7512.9681 -3804.2522 -3635.0253 24.5635 2 -109.9884 -120.6784 211.2250 -6.4806 3 298.3550 -163.9031 -164.3827 -9.9769 4 136.8306 -372.4972 106.1281 -43.1795 5 315.3891 -159.2473 -182.5922 -8.8168 6 149.5295 44.1986 -213.9057 -6.7258 7 -33.5226 -7.6299 -50.7656 -30.6394 8 107.8469 -125.6413 -3.0331 -6.9425 9 1037.8277 -607.2377 -321.1263 36.4879 10 0.3971 -41.0687 6.5298 -11.3806 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5070 -0.2226 -0.3676 1.0972 0.7315 2 -0.0006 -0.0157 -0.1138 0.1301 0.0868 3 -0.0089 -0.0161 -0.0425 0.0675 0.0450 4 -0.0005 -0.0398 -0.0983 0.1387 0.0924 5 -0.0122 -0.0139 -0.0357 0.0618 0.0412 6 -0.0022 -0.0153 -0.0591 0.0766 0.0511 7 -0.0005 -0.0030 -0.0260 0.0295 0.0197 8 -0.0035 -0.0096 -0.0008 0.0139 0.0093 9 -0.0639 -0.0322 -0.0362 0.1322 0.0881 10 -0.0005 -0.0035 -0.0020 0.0060 0.0040 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2310 eV 293.04 nm f=0.7237 =0.000 113 -> 114 0.69818 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1797.80834183 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 4.6520 eV 266.52 nm f=0.0856 =0.000 109 -> 114 0.37386 113 -> 115 0.53934 113 -> 116 -0.13751 113 -> 117 -0.17168 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.8436 eV 255.97 nm f=0.0444 =0.000 111 -> 114 0.10913 112 -> 114 0.68025 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.9229 eV 251.85 nm f=0.0908 =0.000 109 -> 114 -0.39322 113 -> 115 0.41855 113 -> 116 0.10601 113 -> 117 0.32877 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9989 eV 248.02 nm f=0.0407 =0.000 111 -> 114 0.67757 112 -> 114 -0.12201 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.1525 eV 240.63 nm f=0.0496 =0.000 110 -> 118 0.22575 110 -> 120 0.11310 112 -> 115 0.29992 112 -> 116 0.52483 112 -> 117 -0.11452 113 -> 116 -0.13869 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.3489 eV 231.79 nm f=0.0194 =0.000 103 -> 114 0.14927 105 -> 114 0.36600 105 -> 115 0.21828 106 -> 114 0.14904 110 -> 114 0.36506 111 -> 114 0.11146 111 -> 115 -0.10957 112 -> 115 -0.14211 113 -> 119 0.14831 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.3764 eV 230.61 nm f=0.0094 =0.000 110 -> 114 -0.21347 113 -> 116 -0.10934 113 -> 117 0.21581 113 -> 119 0.52631 113 -> 120 0.14036 113 -> 122 -0.15693 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.4109 eV 229.14 nm f=0.0871 =0.000 103 -> 114 -0.11236 105 -> 114 -0.32086 105 -> 115 -0.15317 106 -> 114 0.12503 107 -> 114 0.17045 109 -> 114 -0.13897 110 -> 114 0.43300 113 -> 116 -0.12557 113 -> 117 -0.12963 113 -> 119 0.18775 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.4718 eV 226.59 nm f=0.0039 =0.000 105 -> 114 0.18155 110 -> 114 0.16659 111 -> 115 0.22027 112 -> 115 0.50728 112 -> 116 -0.18822 112 -> 117 0.14560 113 -> 116 0.16232 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.28624 -24.90485 -24.89195 -19.30339 -14.55402 Alpha occ. eigenvalues -- -14.48999 -14.48846 -14.46907 -14.45651 -10.39895 Alpha occ. eigenvalues -- -10.39422 -10.39203 -10.38929 -10.36276 -10.36168 Alpha occ. eigenvalues -- -10.35317 -10.35252 -10.34890 -10.34285 -10.34081 Alpha occ. eigenvalues -- -10.34074 -10.33780 -10.33480 -10.33044 -10.32930 Alpha occ. eigenvalues -- -10.32477 -10.32443 -10.32162 -10.32095 -10.31750 Alpha occ. eigenvalues -- -10.29669 -8.09997 -6.03564 -6.03226 -6.02984 Alpha occ. eigenvalues -- -1.28899 -1.27954 -1.12140 -1.08527 -1.02751 Alpha occ. eigenvalues -- -0.95042 -0.94368 -0.92086 -0.91989 -0.88299 Alpha occ. eigenvalues -- -0.86593 -0.85313 -0.83924 -0.81577 -0.80528 Alpha occ. eigenvalues -- -0.79602 -0.77722 -0.76937 -0.71006 -0.69721 Alpha occ. eigenvalues -- -0.68227 -0.67196 -0.66396 -0.65708 -0.64262 Alpha occ. eigenvalues -- -0.62812 -0.62646 -0.59707 -0.59534 -0.58201 Alpha occ. eigenvalues -- -0.57459 -0.57001 -0.55704 -0.55317 -0.53330 Alpha occ. eigenvalues -- -0.52421 -0.52018 -0.51192 -0.50636 -0.50403 Alpha occ. eigenvalues -- -0.49323 -0.49090 -0.48209 -0.48036 -0.47376 Alpha occ. eigenvalues -- -0.46765 -0.46634 -0.46141 -0.45873 -0.45405 Alpha occ. eigenvalues -- -0.44205 -0.43872 -0.43615 -0.43292 -0.42171 Alpha occ. eigenvalues -- -0.41476 -0.40782 -0.40706 -0.39881 -0.39558 Alpha occ. eigenvalues -- -0.39140 -0.39095 -0.38153 -0.37907 -0.37298 Alpha occ. eigenvalues -- -0.36165 -0.35937 -0.33180 -0.33042 -0.31824 Alpha occ. eigenvalues -- -0.31663 -0.31030 -0.30693 -0.30025 -0.29455 Alpha occ. eigenvalues -- -0.28232 -0.27252 -0.25959 Alpha virt. eigenvalues -- -0.07609 -0.04753 -0.03419 -0.02833 -0.01673 Alpha virt. eigenvalues -- -0.01527 -0.01186 -0.00196 0.00124 0.00327 Alpha virt. eigenvalues -- 0.00630 0.01170 0.01323 0.01651 0.02234 Alpha virt. eigenvalues -- 0.02379 0.02527 0.02644 0.02801 0.02941 Alpha virt. eigenvalues -- 0.03504 0.03649 0.04295 0.04578 0.04744 Alpha virt. eigenvalues -- 0.05085 0.05414 0.05536 0.05803 0.06279 Alpha virt. eigenvalues -- 0.06355 0.06788 0.06989 0.07667 0.07670 Alpha virt. eigenvalues -- 0.07948 0.08067 0.08601 0.08823 0.08903 Alpha virt. eigenvalues -- 0.09211 0.09316 0.09838 0.10246 0.10475 Alpha virt. eigenvalues -- 0.10671 0.10792 0.10904 0.10982 0.11212 Alpha virt. eigenvalues -- 0.11458 0.11843 0.12086 0.12204 0.12374 Alpha virt. eigenvalues -- 0.12588 0.12764 0.12908 0.13021 0.13225 Alpha virt. eigenvalues -- 0.13327 0.13466 0.13728 0.13936 0.14193 Alpha virt. eigenvalues -- 0.14246 0.14536 0.14659 0.14824 0.15001 Alpha virt. eigenvalues -- 0.15154 0.15492 0.15701 0.15790 0.15992 Alpha virt. eigenvalues -- 0.16282 0.16426 0.16658 0.17009 0.17139 Alpha virt. eigenvalues -- 0.17364 0.17603 0.17743 0.17793 0.17983 Alpha virt. eigenvalues -- 0.18279 0.18422 0.18672 0.18865 0.19076 Alpha virt. eigenvalues -- 0.19352 0.19477 0.19771 0.20130 0.20302 Alpha virt. eigenvalues -- 0.20613 0.20866 0.20974 0.21310 0.21548 Alpha virt. eigenvalues -- 0.21703 0.22258 0.22663 0.22764 0.23062 Alpha virt. eigenvalues -- 0.23219 0.23469 0.23794 0.24048 0.24193 Alpha virt. eigenvalues -- 0.24355 0.24488 0.24734 0.24889 0.25187 Alpha virt. eigenvalues -- 0.25353 0.25713 0.25976 0.26213 0.26394 Alpha virt. eigenvalues -- 0.26608 0.26736 0.26757 0.27045 0.27071 Alpha virt. eigenvalues -- 0.27312 0.27547 0.27724 0.27978 0.28222 Alpha virt. eigenvalues -- 0.28356 0.28547 0.28827 0.29062 0.29228 Alpha virt. eigenvalues -- 0.29400 0.29514 0.29822 0.30241 0.30617 Alpha virt. eigenvalues -- 0.30740 0.31058 0.31128 0.31236 0.31378 Alpha virt. eigenvalues -- 0.31634 0.31739 0.32031 0.32351 0.32736 Alpha virt. eigenvalues -- 0.32993 0.33213 0.33687 0.33835 0.34273 Alpha virt. eigenvalues -- 0.34459 0.34578 0.35207 0.35455 0.35678 Alpha virt. eigenvalues -- 0.35911 0.36094 0.36345 0.36777 0.37225 Alpha virt. eigenvalues -- 0.37567 0.37918 0.38105 0.38559 0.38734 Alpha virt. eigenvalues -- 0.38838 0.39252 0.39496 0.39835 0.40308 Alpha virt. eigenvalues -- 0.40569 0.41109 0.41329 0.41437 0.41660 Alpha virt. eigenvalues -- 0.41832 0.42216 0.42406 0.42845 0.42902 Alpha virt. eigenvalues -- 0.43374 0.44260 0.44625 0.44974 0.45010 Alpha virt. eigenvalues -- 0.45244 0.45648 0.45770 0.46058 0.46464 Alpha virt. eigenvalues -- 0.46846 0.47161 0.47402 0.47811 0.48182 Alpha virt. eigenvalues -- 0.48602 0.48874 0.49049 0.49136 0.49329 Alpha virt. eigenvalues -- 0.50022 0.50162 0.50372 0.50765 0.51334 Alpha virt. eigenvalues -- 0.51535 0.51709 0.52013 0.52243 0.53035 Alpha virt. eigenvalues -- 0.53103 0.53351 0.54133 0.54547 0.54733 Alpha virt. eigenvalues -- 0.55457 0.55780 0.56281 0.56419 0.56622 Alpha virt. eigenvalues -- 0.56748 0.57492 0.58054 0.58332 0.58723 Alpha virt. eigenvalues -- 0.59258 0.59434 0.59756 0.60109 0.60529 Alpha virt. eigenvalues -- 0.60612 0.61093 0.61405 0.61671 0.61755 Alpha virt. eigenvalues -- 0.62282 0.62465 0.62959 0.63168 0.63407 Alpha virt. eigenvalues -- 0.63664 0.64216 0.64360 0.64645 0.65228 Alpha virt. eigenvalues -- 0.65755 0.66026 0.66277 0.66514 0.66591 Alpha virt. eigenvalues -- 0.66989 0.67443 0.67849 0.68063 0.68547 Alpha virt. eigenvalues -- 0.68907 0.69386 0.69539 0.69663 0.70135 Alpha virt. eigenvalues -- 0.70584 0.70733 0.70890 0.71602 0.71807 Alpha virt. eigenvalues -- 0.72165 0.72422 0.72754 0.73548 0.73663 Alpha virt. eigenvalues -- 0.73949 0.74197 0.74456 0.74601 0.74912 Alpha virt. eigenvalues -- 0.75175 0.75643 0.75940 0.76188 0.76649 Alpha virt. eigenvalues -- 0.77006 0.77117 0.77464 0.77963 0.78032 Alpha virt. eigenvalues -- 0.78419 0.78532 0.79161 0.79434 0.79638 Alpha virt. eigenvalues -- 0.80258 0.80588 0.80919 0.81230 0.81591 Alpha virt. eigenvalues -- 0.81993 0.82273 0.82642 0.82888 0.83126 Alpha virt. eigenvalues -- 0.83507 0.83954 0.84199 0.84613 0.84727 Alpha virt. eigenvalues -- 0.84967 0.85155 0.85937 0.86440 0.87250 Alpha virt. eigenvalues -- 0.87487 0.87681 0.87966 0.88297 0.88654 Alpha virt. eigenvalues -- 0.88897 0.89248 0.89663 0.89835 0.90049 Alpha virt. eigenvalues -- 0.90395 0.90533 0.90901 0.91153 0.91427 Alpha virt. eigenvalues -- 0.91952 0.92031 0.92159 0.93090 0.93266 Alpha virt. eigenvalues -- 0.93663 0.93961 0.94098 0.94729 0.94940 Alpha virt. eigenvalues -- 0.95439 0.95623 0.95696 0.96397 0.96620 Alpha virt. eigenvalues -- 0.96820 0.97604 0.97816 0.97929 0.98452 Alpha virt. eigenvalues -- 0.98710 0.99756 1.00007 1.00125 1.00303 Alpha virt. eigenvalues -- 1.00585 1.01215 1.01570 1.02069 1.02600 Alpha virt. eigenvalues -- 1.03021 1.03547 1.03841 1.04017 1.04457 Alpha virt. eigenvalues -- 1.05028 1.05216 1.05468 1.05940 1.06011 Alpha virt. eigenvalues -- 1.07107 1.07265 1.07728 1.08697 1.08813 Alpha virt. eigenvalues -- 1.09773 1.10308 1.10588 1.10960 1.11321 Alpha virt. eigenvalues -- 1.11687 1.12178 1.13046 1.13340 1.13670 Alpha virt. eigenvalues -- 1.13945 1.14564 1.14705 1.15605 1.16649 Alpha virt. eigenvalues -- 1.17027 1.17635 1.17989 1.18310 1.19070 Alpha virt. eigenvalues -- 1.19434 1.20386 1.20424 1.20552 1.21041 Alpha virt. eigenvalues -- 1.21541 1.22270 1.22417 1.22707 1.23247 Alpha virt. eigenvalues -- 1.24096 1.24557 1.24846 1.25038 1.26084 Alpha virt. eigenvalues -- 1.27268 1.27330 1.28107 1.28258 1.28805 Alpha virt. eigenvalues -- 1.29617 1.29890 1.30946 1.31129 1.31903 Alpha virt. eigenvalues -- 1.32211 1.33129 1.33337 1.33835 1.34763 Alpha virt. eigenvalues -- 1.35093 1.35421 1.35676 1.35828 1.36703 Alpha virt. eigenvalues -- 1.37297 1.38416 1.38561 1.39780 1.40474 Alpha virt. eigenvalues -- 1.41171 1.41332 1.42052 1.42539 1.43084 Alpha virt. eigenvalues -- 1.43931 1.44035 1.44295 1.44994 1.45139 Alpha virt. eigenvalues -- 1.45431 1.45584 1.46359 1.47432 1.47514 Alpha virt. eigenvalues -- 1.47631 1.48623 1.49272 1.50138 1.51346 Alpha virt. eigenvalues -- 1.51590 1.52270 1.52473 1.53182 1.53569 Alpha virt. eigenvalues -- 1.54051 1.54485 1.54887 1.55550 1.56517 Alpha virt. eigenvalues -- 1.56749 1.58124 1.58207 1.59295 1.60354 Alpha virt. eigenvalues -- 1.61307 1.61529 1.62631 1.63387 1.64253 Alpha virt. eigenvalues -- 1.64945 1.65679 1.66410 1.67406 1.67670 Alpha virt. eigenvalues -- 1.68826 1.69420 1.70237 1.70605 1.71738 Alpha virt. eigenvalues -- 1.72337 1.72658 1.73853 1.74315 1.74957 Alpha virt. eigenvalues -- 1.75784 1.77039 1.77212 1.78389 1.78817 Alpha virt. eigenvalues -- 1.79449 1.80151 1.80407 1.81213 1.82429 Alpha virt. eigenvalues -- 1.83031 1.84312 1.85367 1.86286 1.88284 Alpha virt. eigenvalues -- 1.88540 1.88748 1.89289 1.89766 1.90392 Alpha virt. eigenvalues -- 1.91237 1.92379 1.93364 1.94714 1.96136 Alpha virt. eigenvalues -- 1.96793 1.97422 1.99462 1.99807 2.00531 Alpha virt. eigenvalues -- 2.01055 2.01988 2.03160 2.03663 2.05205 Alpha virt. eigenvalues -- 2.05651 2.06099 2.06292 2.07304 2.08407 Alpha virt. eigenvalues -- 2.08613 2.09612 2.10033 2.10870 2.11563 Alpha virt. eigenvalues -- 2.12343 2.14410 2.15246 2.15598 2.16530 Alpha virt. eigenvalues -- 2.17211 2.17600 2.18892 2.19395 2.20711 Alpha virt. eigenvalues -- 2.22012 2.23900 2.25349 2.25895 2.28165 Alpha virt. eigenvalues -- 2.28227 2.29249 2.30419 2.31350 2.31523 Alpha virt. eigenvalues -- 2.31916 2.34978 2.35400 2.36649 2.37231 Alpha virt. eigenvalues -- 2.39020 2.39599 2.40546 2.41651 2.43088 Alpha virt. eigenvalues -- 2.43152 2.44193 2.45797 2.46233 2.47059 Alpha virt. eigenvalues -- 2.48358 2.49545 2.51297 2.51946 2.53852 Alpha virt. eigenvalues -- 2.54298 2.54950 2.55440 2.56437 2.56957 Alpha virt. eigenvalues -- 2.58152 2.58639 2.60380 2.61059 2.62556 Alpha virt. eigenvalues -- 2.64404 2.65004 2.66329 2.67101 2.68906 Alpha virt. eigenvalues -- 2.69558 2.70946 2.72023 2.75221 2.75626 Alpha virt. eigenvalues -- 2.77561 2.78065 2.79481 2.81746 2.83849 Alpha virt. eigenvalues -- 2.84269 2.85729 2.87458 2.88898 2.89158 Alpha virt. eigenvalues -- 2.89311 2.89936 2.90989 2.91371 2.91814 Alpha virt. eigenvalues -- 2.92909 2.93321 2.93760 2.94252 2.95798 Alpha virt. eigenvalues -- 2.95866 2.96635 2.96844 2.98201 2.99513 Alpha virt. eigenvalues -- 3.00808 3.01928 3.03719 3.04335 3.05235 Alpha virt. eigenvalues -- 3.05960 3.07192 3.07764 3.08693 3.09797 Alpha virt. eigenvalues -- 3.10735 3.11581 3.12945 3.13219 3.14494 Alpha virt. eigenvalues -- 3.14538 3.15039 3.15933 3.17920 3.18059 Alpha virt. eigenvalues -- 3.18954 3.19239 3.21516 3.22205 3.22448 Alpha virt. eigenvalues -- 3.23175 3.24402 3.25147 3.25939 3.26388 Alpha virt. eigenvalues -- 3.27418 3.27969 3.28786 3.30085 3.30891 Alpha virt. eigenvalues -- 3.31307 3.32091 3.32658 3.33447 3.34170 Alpha virt. eigenvalues -- 3.34462 3.35753 3.36015 3.37275 3.37926 Alpha virt. eigenvalues -- 3.38564 3.38982 3.39894 3.40122 3.40326 Alpha virt. eigenvalues -- 3.40959 3.41057 3.41903 3.42395 3.43222 Alpha virt. eigenvalues -- 3.43670 3.44484 3.44920 3.45346 3.46372 Alpha virt. eigenvalues -- 3.46648 3.47212 3.47744 3.48569 3.49083 Alpha virt. eigenvalues -- 3.49912 3.50753 3.50951 3.51306 3.51940 Alpha virt. eigenvalues -- 3.52986 3.53802 3.54111 3.55789 3.56300 Alpha virt. eigenvalues -- 3.56733 3.56953 3.57268 3.57702 3.57933 Alpha virt. eigenvalues -- 3.58303 3.58861 3.59435 3.59805 3.60945 Alpha virt. eigenvalues -- 3.61202 3.61493 3.61883 3.62775 3.62838 Alpha virt. eigenvalues -- 3.63344 3.64299 3.65041 3.65508 3.66087 Alpha virt. eigenvalues -- 3.67217 3.67581 3.67985 3.68530 3.68803 Alpha virt. eigenvalues -- 3.69397 3.70163 3.71130 3.71651 3.71884 Alpha virt. eigenvalues -- 3.72632 3.74178 3.74699 3.74784 3.75483 Alpha virt. eigenvalues -- 3.76109 3.77475 3.77612 3.79239 3.80121 Alpha virt. eigenvalues -- 3.80317 3.81457 3.82357 3.83497 3.83697 Alpha virt. eigenvalues -- 3.84109 3.85454 3.85998 3.86601 3.87521 Alpha virt. eigenvalues -- 3.88773 3.89797 3.90636 3.90785 3.91734 Alpha virt. eigenvalues -- 3.92743 3.94068 3.95105 3.96755 3.98390 Alpha virt. eigenvalues -- 3.99663 4.00206 4.02200 4.02572 4.02910 Alpha virt. eigenvalues -- 4.03579 4.04848 4.05142 4.06173 4.07017 Alpha virt. eigenvalues -- 4.07301 4.08250 4.09374 4.10409 4.10857 Alpha virt. eigenvalues -- 4.12439 4.12574 4.14283 4.14996 4.16620 Alpha virt. eigenvalues -- 4.17037 4.18386 4.19600 4.21145 4.22136 Alpha virt. eigenvalues -- 4.23054 4.24842 4.28189 4.31821 4.32306 Alpha virt. eigenvalues -- 4.34968 4.38650 4.38992 4.42368 4.49746 Alpha virt. eigenvalues -- 4.51217 4.51294 4.54063 4.55910 4.58241 Alpha virt. eigenvalues -- 4.66382 4.66831 4.68323 4.75563 4.78862 Alpha virt. eigenvalues -- 4.80512 4.81163 4.81274 4.84466 4.87063 Alpha virt. eigenvalues -- 4.88478 4.95009 4.98504 5.01861 5.02393 Alpha virt. eigenvalues -- 5.04687 5.06303 5.08368 5.10133 5.10704 Alpha virt. eigenvalues -- 5.10861 5.13912 5.15484 5.15505 5.17831 Alpha virt. eigenvalues -- 5.20074 5.21273 5.26116 5.27580 5.28520 Alpha virt. eigenvalues -- 5.32228 5.34352 5.37460 5.40524 5.46414 Alpha virt. eigenvalues -- 5.51832 5.53807 5.60388 5.63042 5.70643 Alpha virt. eigenvalues -- 5.74170 5.79590 5.94959 5.98487 6.40167 Alpha virt. eigenvalues -- 6.49908 6.55273 6.67308 6.81818 6.87742 Alpha virt. eigenvalues -- 6.99102 7.11423 7.16638 7.27462 7.49265 Alpha virt. eigenvalues -- 8.18580 8.21495 8.22902 8.23152 8.25674 Alpha virt. eigenvalues -- 8.26737 8.31219 8.31421 8.33134 8.33908 Alpha virt. eigenvalues -- 8.35761 8.37541 8.37969 8.39412 8.40514 Alpha virt. eigenvalues -- 8.42796 8.44958 8.46269 8.46689 8.47185 Alpha virt. eigenvalues -- 8.47805 8.48347 8.50727 8.51433 8.51864 Alpha virt. eigenvalues -- 8.53040 8.53360 8.54216 8.56650 8.57632 Alpha virt. eigenvalues -- 8.61614 8.61761 8.62928 8.65192 8.65999 Alpha virt. eigenvalues -- 8.66080 8.66794 8.69400 8.70781 8.71406 Alpha virt. eigenvalues -- 8.73056 8.73675 8.74351 8.76720 8.78591 Alpha virt. eigenvalues -- 8.80692 8.81325 8.83177 8.86274 8.86972 Alpha virt. eigenvalues -- 8.89032 8.93398 9.09132 9.16357 9.19574 Alpha virt. eigenvalues -- 9.23179 9.26063 9.28954 9.51350 9.58920 Alpha virt. eigenvalues -- 9.76700 9.80801 17.41326 17.81740 17.92819 Alpha virt. eigenvalues -- 23.75861 23.79321 23.92263 23.97721 24.04408 Alpha virt. eigenvalues -- 24.06424 24.08612 24.09068 24.09626 24.12069 Alpha virt. eigenvalues -- 24.12999 24.14028 24.14856 24.16825 24.20172 Alpha virt. eigenvalues -- 24.22672 24.23128 24.25267 24.26809 24.30997 Alpha virt. eigenvalues -- 24.31358 24.34868 35.67925 35.69961 35.81577 Alpha virt. eigenvalues -- 35.81995 35.94490 50.25563 66.95833 67.01000 Alpha virt. eigenvalues -- 189.56075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.778372 -0.003974 0.000019 -0.000599 -0.021563 -0.020206 2 F -0.003974 9.299641 0.000211 -0.001109 -0.037391 -0.007004 3 F 0.000019 0.000211 9.355158 0.002785 0.000813 0.000160 4 O -0.000599 -0.001109 0.002785 8.272638 0.038670 -0.003437 5 N -0.021563 -0.037391 0.000813 0.038670 6.849439 -0.202507 6 N -0.020206 -0.007004 0.000160 -0.003437 -0.202507 7.615471 7 N 0.000591 0.002231 0.000429 -0.001570 0.016624 -0.012824 8 N -0.282461 0.000637 -0.000024 0.010925 0.010128 0.003662 9 N 0.000051 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001649 0.001056 -0.000551 0.005710 -0.044718 0.338340 11 C -0.000621 -0.035886 -0.005243 -0.009617 0.262480 -0.153522 12 C 0.524575 0.114101 0.001442 -0.165138 -0.606351 -0.753820 13 C -0.292560 -0.118569 -0.026030 0.271171 -0.206777 0.085341 14 C 0.390687 -0.047002 0.008127 -0.105549 -0.022895 -0.170947 15 C -0.221337 -0.001820 -0.005155 0.087442 0.010857 0.001966 16 C -1.250357 0.024774 0.000506 -0.004210 -0.030398 -0.076805 17 C -2.817657 -0.003535 -0.000005 -0.017859 0.020969 0.017887 18 C 2.418917 0.008085 0.000029 -0.020694 -0.007965 -0.046293 19 C -0.014588 -0.000000 -0.000000 0.000009 -0.000023 0.000188 20 C 0.311937 0.000016 -0.000001 0.006839 0.001599 -0.001199 21 C -0.255125 -0.000019 0.000000 0.001541 0.000112 0.001400 22 C -0.012903 -0.000002 -0.000000 0.001725 -0.000574 0.000089 23 C -0.042518 -0.000002 -0.000000 -0.000582 -0.000020 0.000822 24 C -0.053555 -0.000005 0.000001 -0.009412 -0.000868 0.005201 25 C 0.289601 0.000055 -0.000002 0.010791 -0.002948 -0.002657 26 C -0.194957 -0.030280 -0.058090 -0.106270 -0.063619 0.494816 27 C 0.004602 -0.001556 -0.118105 -0.022682 0.165796 0.154869 28 C 0.030575 -0.011519 0.305144 0.050251 0.014003 -0.092969 29 C -0.014020 0.076600 -0.156572 0.042797 0.032753 0.068696 30 C -0.021196 -0.018202 0.031939 0.012020 0.124632 -0.018778 31 C -0.154962 0.110479 0.017427 -0.001180 0.201223 0.089101 32 H -0.000081 0.000026 -0.000188 -0.000784 0.027056 -0.052215 33 H 0.001017 0.018807 -0.000388 -0.001702 -0.077703 -0.003225 34 H 0.015101 -0.000475 0.000846 0.077206 -0.054867 0.076750 35 H -0.122276 0.025363 0.000469 -0.010242 -0.021623 -0.015979 36 H -0.202846 -0.000070 -0.000000 -0.000470 -0.000586 0.000157 37 H 0.014601 0.000004 0.000000 0.000056 0.000152 -0.000046 38 H 0.000496 -0.000000 -0.000000 0.000014 -0.000004 0.000005 39 H 0.000660 0.000000 0.000000 0.000036 0.000033 0.000007 40 H -0.000271 0.000057 -0.000020 0.003322 0.001607 -0.003800 41 H -0.003843 -0.001736 -0.023705 -0.018095 -0.006207 -0.003361 42 H -0.000093 -0.001315 -0.016851 -0.000373 -0.000987 0.000543 43 H 0.001140 -0.023409 -0.001561 -0.000275 -0.000168 -0.001638 44 H -0.054293 -0.038865 -0.000059 0.016504 0.097641 0.043817 45 H -0.048867 0.001465 0.000068 -0.001512 -0.073286 0.035513 46 H 0.004186 -0.001614 0.001095 -0.011495 0.000262 0.001554 47 H -0.000627 -0.000821 -0.000283 -0.000124 -0.001199 -0.000613 48 H -0.000747 0.001137 -0.003177 0.010516 0.003131 0.000264 7 8 9 10 11 12 1 S 0.000591 -0.282461 0.000051 -0.001649 -0.000621 0.524575 2 F 0.002231 0.000637 0.000000 0.001056 -0.035886 0.114101 3 F 0.000429 -0.000024 0.000000 -0.000551 -0.005243 0.001442 4 O -0.001570 0.010925 -0.000000 0.005710 -0.009617 -0.165138 5 N 0.016624 0.010128 0.000000 -0.044718 0.262480 -0.606351 6 N -0.012824 0.003662 -0.000000 0.338340 -0.153522 -0.753820 7 N 6.861270 -0.000286 0.000000 0.273284 0.209186 0.075189 8 N -0.000286 7.017575 0.000015 0.001543 0.008631 0.055739 9 N 0.000000 0.000015 6.966242 0.000000 -0.000000 -0.000003 10 C 0.273284 0.001543 0.000000 5.047520 -0.200825 -0.104948 11 C 0.209186 0.008631 -0.000000 -0.200825 6.118057 -1.032123 12 C 0.075189 0.055739 -0.000003 -0.104948 -1.032123 15.291588 13 C 0.019144 0.100852 -0.000008 -0.042819 0.128508 -2.243061 14 C 0.003345 -0.378176 0.000020 -0.008598 -0.078709 1.270948 15 C -0.000469 0.150946 -0.000001 0.002821 0.001954 -0.254259 16 C 0.003673 0.404004 -0.000123 -0.009450 -0.032607 0.502592 17 C -0.000547 0.109723 0.000015 0.003423 0.000751 -0.335665 18 C 0.000308 -0.155946 -0.003522 -0.004212 0.009426 0.269394 19 C -0.000001 -0.000865 -0.260503 0.000025 -0.000008 -0.000377 20 C -0.000042 -0.224743 0.027274 -0.000997 0.000781 -0.017929 21 C -0.000024 -0.102848 0.003160 0.000251 0.000115 -0.039897 22 C 0.000001 -0.040582 -0.049321 -0.000009 -0.000193 0.001702 23 C -0.000000 0.015791 0.623105 0.000069 -0.000082 -0.001640 24 C 0.000012 0.068152 -0.023877 0.000835 -0.000180 -0.021355 25 C 0.000057 0.113262 0.002136 0.000387 -0.000774 0.084266 26 C 0.014266 0.077509 -0.000003 0.040066 0.122018 -2.409423 27 C -0.019464 0.012457 0.000000 0.023786 0.098693 -1.790459 28 C 0.009782 -0.002177 0.000000 -0.025007 -0.089656 0.802645 29 C -0.001213 0.002885 -0.000000 0.017010 0.076935 -0.583222 30 C -0.030061 -0.009379 0.000000 0.006637 0.077042 -0.723323 31 C -0.004929 0.001984 -0.000000 0.008096 -0.001663 -1.560705 32 H -0.024838 -0.000182 0.000000 0.407729 -0.029694 0.025786 33 H -0.001831 -0.000426 -0.000000 -0.012199 0.355139 0.118808 34 H 0.000660 -0.010032 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-0.038865 0.001465 -0.001614 -0.000821 0.001137 3 F -0.001561 -0.000059 0.000068 0.001095 -0.000283 -0.003177 4 O -0.000275 0.016504 -0.001512 -0.011495 -0.000124 0.010516 5 N -0.000168 0.097641 -0.073286 0.000262 -0.001199 0.003131 6 N -0.001638 0.043817 0.035513 0.001554 -0.000613 0.000264 7 N -0.000219 -0.011344 0.007105 -0.000083 0.000028 0.000033 8 N -0.000140 0.023814 -0.023429 -0.016965 0.008544 0.006047 9 N 0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C 0.000100 0.000536 -0.011751 -0.000638 0.000080 0.000106 11 C -0.000214 0.035396 0.006805 0.003367 -0.000858 -0.002588 12 C 0.008829 -0.178683 0.182838 -0.029207 -0.001468 -0.012783 13 C 0.010746 -0.069808 0.189519 -0.011110 -0.019182 -0.002335 14 C -0.002342 -0.005878 -0.043189 0.025630 -0.095788 -0.137914 15 C 0.001910 0.062386 -0.070520 0.314873 0.560618 0.514386 16 C -0.003083 0.009908 0.029445 0.005522 -0.008772 -0.058129 17 C -0.000186 0.049356 0.017526 -0.016268 0.012660 -0.006168 18 C -0.000351 -0.048371 -0.042964 0.004595 -0.045590 -0.009231 19 C -0.000000 0.000176 0.000379 0.000105 -0.000013 0.000006 20 C -0.000020 -0.004534 0.008380 -0.003193 -0.002652 0.002259 21 C -0.000013 -0.000213 -0.005476 0.002393 -0.001846 -0.000225 22 C -0.000000 -0.000820 -0.001987 0.000555 -0.000017 0.000089 23 C -0.000000 0.000347 0.004675 0.000865 -0.000250 -0.000002 24 C 0.000001 0.002996 0.002219 -0.000679 0.001244 -0.000756 25 C 0.000006 0.000337 -0.008990 0.007562 0.000502 -0.000900 26 C 0.011260 0.035626 0.075928 0.014630 0.022361 0.024970 27 C -0.000824 0.041448 0.016335 0.035962 -0.016386 0.032852 28 C 0.006470 -0.024687 -0.010789 0.016956 -0.012748 -0.039120 29 C -0.100343 0.015072 0.005658 0.000410 0.000844 0.011818 30 C 0.328918 0.076569 -0.032981 -0.005969 0.003817 0.022196 31 C 0.042033 0.163818 -0.027506 -0.014081 0.015337 0.053598 32 H -0.000015 0.002121 -0.003787 -0.000005 0.000007 -0.000063 33 H -0.003618 -0.047417 0.021434 0.000067 -0.000135 -0.001042 34 H -0.000129 -0.004742 0.018851 0.013295 -0.001313 -0.000454 35 H -0.006398 -0.043514 0.009826 0.004987 -0.029066 -0.032994 36 H -0.000006 0.000892 -0.001242 -0.000872 0.000979 -0.000300 37 H 0.000000 0.000433 -0.001286 0.000410 -0.000299 0.000006 38 H -0.000000 -0.000025 -0.000064 -0.000041 0.000030 -0.000001 39 H 0.000000 0.000022 -0.000482 0.000218 -0.000038 -0.000017 40 H 0.000001 0.000507 -0.001443 -0.006824 0.001753 0.000620 41 H 0.001412 0.001563 -0.002732 -0.004148 0.001230 0.001324 42 H 0.004075 0.000174 0.000016 -0.000100 0.000073 -0.000097 43 H 0.643496 -0.000291 0.000067 0.000247 0.000120 -0.000421 44 H -0.000291 0.792029 -0.124933 -0.000704 0.001014 0.003675 45 H 0.000067 -0.124933 0.740060 0.001918 -0.002290 -0.001206 46 H 0.000247 -0.000704 0.001918 0.608816 -0.021786 -0.043688 47 H 0.000120 0.001014 -0.002290 -0.021786 0.551120 0.001692 48 H -0.000421 0.003675 -0.001206 -0.043688 0.001692 0.585330 Mulliken charges: 1 1 S -0.676377 2 F -0.298566 3 F -0.310660 4 O -0.407993 5 N 0.605263 6 N -0.392775 7 N -0.389379 8 N 0.020096 9 N -0.275911 10 C 0.280028 11 C 0.202422 12 C -0.625812 13 C -0.354954 14 C -0.178238 15 C -0.521279 16 C 1.099130 17 C 0.547398 18 C -0.335326 19 C -0.671527 20 C 0.721671 21 C -0.192706 22 C -0.324708 23 C 0.946385 24 C -0.452831 25 C 0.007718 26 C 0.391527 27 C -0.138247 28 C -0.131537 29 C 0.090327 30 C -0.208634 31 C 0.262599 32 H 0.019686 33 H 0.008827 34 H 0.399358 35 H 0.136408 36 H 0.040660 37 H 0.039115 38 H 0.081557 39 H 0.095132 40 H 0.002742 41 H 0.084892 42 H 0.094599 43 H 0.084834 44 H 0.181004 45 H 0.166684 46 H 0.118986 47 H 0.080108 48 H 0.078303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.676377 2 F -0.298566 3 F -0.310660 4 O -0.008635 5 N 0.605263 6 N -0.392775 7 N -0.389379 8 N 0.020096 9 N -0.275911 10 C 0.299714 11 C 0.211249 12 C -0.278124 13 C -0.354954 14 C -0.041830 15 C -0.243882 16 C 1.099130 17 C 0.588058 18 C -0.335326 19 C -0.671527 20 C 0.721671 21 C -0.153591 22 C -0.243151 23 C 0.946385 24 C -0.357699 25 C 0.010460 26 C 0.391527 27 C -0.053355 28 C -0.131537 29 C 0.184926 30 C -0.123800 31 C 0.262599 Electronic spatial extent (au): = 100081.8585 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8965 Y= 0.4789 Z= -2.0365 Tot= 10.1152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.8222 YY= -205.0771 ZZ= -224.9988 XY= -79.4511 XZ= -75.8161 YZ= 4.9563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4772 YY= 4.2222 ZZ= -15.6994 XY= -79.4511 XZ= -75.8161 YZ= 4.9563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.6279 YYY= -5319.3817 ZZZ= -3839.8005 XYY= -832.2344 XXY= -1637.0245 XXZ= -1183.3510 XZZ= -875.9812 YZZ= -1464.2153 YYZ= -1107.9425 XYZ= -459.3557 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3671.7333 YYYY= -98371.0707 ZZZZ= -58438.9126 XXXY= -1854.4026 XXXZ= -2403.1191 YYYX= -9913.5088 YYYZ= -26383.0965 ZZZX= -10985.7663 ZZZY= -22921.0275 XXYY= -15607.5066 XXZZ= -10529.6689 YYZZ= -20968.4411 XXYZ= -8167.9443 YYXZ= -4079.7576 ZZXY= -4626.9923 N-N= 3.133784853647D+03 E-N=-1.047972562265D+04 KE= 1.792888096111D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C22H17F2N5O1S1\JACOL\05-Mar-2024\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf(cpcm, solvent=carbontetrachloride)\\gaussian inpu t\\0,1\S,0,-2.900804,8.090835,6.694008\F,0,-1.723566,11.016853,3.03370 9\F,0,2.311077,9.211221,-0.086314\O,0,1.182467,8.320945,4.470128\N,0,1 .081539,11.278817,4.989411\N,0,2.355163,11.067791,5.378236\N,0,2.18346 3,13.0047,4.225258\N,0,-0.474356,7.323294,6.509528\N,0,3.564426,4.0110 35,12.041787\C,0,2.971855,12.129514,4.897505\C,0,1.001231,12.430685,4. 301019\C,0,0.044784,10.309816,5.235368\C,0,0.064245,9.13317,4.23034\C, 0,-1.252294,8.309447,4.388236\C,0,-1.24614,7.079334,3.480128\C,0,-1.42 0546,7.885672,5.816485\C,0,-2.169513,7.368995,8.064571\C,0,-0.874061,7 .026973,7.79259\C,0,2.813723,4.524083,11.323215\C,0,0.071478,6.388578, 8.713489\C,0,-0.191073,6.311948,10.084731\C,0,0.701814,5.700178,10.942 72\C,0,1.886971,5.155133,10.439307\C,0,2.162997,5.231914,9.07196\C,0,1 .260684,5.843354,8.221581\C,0,0.183184,9.635528,2.803987\C,0,1.216689, 9.19319,1.984999\C,0,1.305861,9.653685,0.684411\C,0,0.399077,10.549148 ,0.148836\C,0,-0.633363,11.001705,0.958261\C,0,-0.719153,10.539124,2.2 55745\H,0,4.028214,12.281035,5.04382\H,0,0.073644,12.798908,3.895199\H ,0,1.028591,7.882513,5.322464\H,0,-2.084132,8.959729,4.117382\H,0,-2.7 27625,7.220849,8.972577\H,0,-1.093676,6.747415,10.489819\H,0,0.493876, 5.64704,12.001424\H,0,3.079492,4.810999,8.684761\H,0,1.46717,5.898154, 7.163157\H,0,1.944552,8.498196,2.371679\H,0,0.505967,10.884645,-0.8717 48\H,0,-1.36677,11.708208,0.598876\H,0,-0.910044,10.827567,5.19771\H,0 ,0.190144,9.913115,6.237514\H,0,-0.388028,6.452609,3.71442\H,0,-2.1553 2,6.497329,3.620379\H,0,-1.183271,7.378034,2.435287\\Version=ES64L-G16 RevA.03\HF=-1797.9638293\RMSD=3.922e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 1 days 17 hours 39 minutes 0.2 seconds. Elapsed time: 0 days 10 hours 25 minutes 44.1 seconds. File lengths (MBytes): RWF= 5034 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Tue Mar 5 22:21:47 2024.