Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_methanol_UV.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_methanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-75649.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= 75651. 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 28-Feb-2024 ****************************************** %mem=3000mb %nproc=6 Will use up to 6 processors via shared memory. %chk=Isavuconazole_GALJUC_2113413_CAM_opt_methanol_UV.chk ---------------------------------------------------------------------- # cam-b3lyp/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent= methanol) ---------------------------------------------------------------------- 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=3,74=-40/1,2,3,8; 4//1; 5/5=2,38=5,53=3/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97806 7.92641 6.67359 F -1.98942 10.81917 2.82171 F 2.36757 9.37628 -0.05489 O 1.08448 8.41844 4.46983 N 1.12587 11.19741 5.08931 N 2.1431 10.91841 5.93586 N 2.70244 12.6227 4.56693 N -0.49232 7.38153 6.48998 N 3.76927 4.25474 11.99018 C 3.06029 11.79636 5.58394 C 1.48056 12.21278 4.28407 C -0.10183 10.42794 5.11586 C -0.05509 9.19136 4.17965 C -1.35117 8.33922 4.37384 C -1.36888 7.11787 3.44396 C -1.47831 7.87955 5.80332 C -2.19385 7.22869 8.03413 C -0.87452 7.01276 7.76549 C 2.98539 4.72256 11.27868 C 0.12103 6.42987 8.68228 C -0.11449 6.37136 10.06018 C 0.81819 5.81005 10.91417 C 2.01389 5.30191 10.39729 C 2.26445 5.36199 9.02383 C 1.32253 5.92248 8.17802 C 0.06975 9.64939 2.72994 C 1.17892 9.29502 1.96615 C 1.28334 9.73447 0.65832 C 0.32049 10.52494 0.05787 C -0.79131 10.88572 0.80838 C -0.89304 10.44574 2.11469 H 4.01874 11.84772 6.08135 H 0.82572 12.61801 3.52631 H 0.91296 7.97363 5.32294 H -2.2077 8.9747 4.14063 H -2.74411 7.00289 8.93474 H -1.0276 6.7821 10.47528 H 0.62883 5.7708 11.98041 H 3.19176 4.96785 8.62469 H 1.51132 5.9637 7.11258 H 1.95398 8.67762 2.39886 H 0.44084 10.84748 -0.96907 H -1.57981 11.50266 0.39457 H -0.92971 11.08108 4.84129 H -0.24008 10.10467 6.14684 H -0.48671 6.4992 3.61687 H -2.25982 6.51398 3.62744 H -1.3772 7.4278 2.39771 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978057 7.926407 6.673586 2 9 0 -1.989415 10.819168 2.821710 3 9 0 2.367570 9.376283 -0.054893 4 8 0 1.084481 8.418441 4.469834 5 7 0 1.125874 11.197406 5.089307 6 7 0 2.143098 10.918410 5.935863 7 7 0 2.702435 12.622696 4.566925 8 7 0 -0.492323 7.381531 6.489977 9 7 0 3.769274 4.254740 11.990183 10 6 0 3.060288 11.796362 5.583940 11 6 0 1.480557 12.212784 4.284066 12 6 0 -0.101832 10.427945 5.115859 13 6 0 -0.055093 9.191359 4.179646 14 6 0 -1.351172 8.339219 4.373843 15 6 0 -1.368880 7.117870 3.443960 16 6 0 -1.478314 7.879552 5.803318 17 6 0 -2.193847 7.228686 8.034133 18 6 0 -0.874524 7.012763 7.765486 19 6 0 2.985385 4.722556 11.278678 20 6 0 0.121029 6.429869 8.682280 21 6 0 -0.114490 6.371359 10.060183 22 6 0 0.818187 5.810052 10.914167 23 6 0 2.013894 5.301910 10.397291 24 6 0 2.264452 5.361993 9.023825 25 6 0 1.322526 5.922476 8.178018 26 6 0 0.069753 9.649394 2.729937 27 6 0 1.178920 9.295018 1.966152 28 6 0 1.283336 9.734475 0.658319 29 6 0 0.320491 10.524938 0.057868 30 6 0 -0.791307 10.885722 0.808378 31 6 0 -0.893042 10.445742 2.114685 32 1 0 4.018739 11.847716 6.081354 33 1 0 0.825724 12.618008 3.526308 34 1 0 0.912955 7.973627 5.322935 35 1 0 -2.207704 8.974699 4.140635 36 1 0 -2.744113 7.002893 8.934742 37 1 0 -1.027603 6.782097 10.475280 38 1 0 0.628829 5.770798 11.980412 39 1 0 3.191757 4.967854 8.624693 40 1 0 1.511323 5.963704 7.112578 41 1 0 1.953978 8.677619 2.398860 42 1 0 0.440836 10.847483 -0.969071 43 1 0 -1.579813 11.502657 0.394570 44 1 0 -0.929714 11.081081 4.841289 45 1 0 -0.240084 10.104669 6.146836 46 1 0 -0.486705 6.499197 3.616869 47 1 0 -2.259821 6.513975 3.627443 48 1 0 -1.377196 7.427804 2.397705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917563 0.000000 3 F 8.714947 5.416648 0.000000 4 O 4.647885 4.234222 4.799681 0.000000 5 N 5.481936 3.871703 5.596525 2.847474 0.000000 6 N 5.976834 5.175467 6.190129 3.085410 1.352494 7 N 7.665582 5.320897 5.657962 4.505881 2.188579 8 N 2.551367 5.245457 7.415750 2.764502 4.375082 9 N 9.342046 12.661560 13.163542 9.005563 10.139540 10 C 7.254343 5.838178 6.175199 4.068832 2.084555 11 C 6.630390 4.015141 5.259191 3.819480 1.343579 12 C 4.117873 2.996522 5.825857 2.421321 1.449151 13 C 4.045190 2.869731 4.882091 1.407210 2.499278 14 C 2.847101 2.994431 5.875223 2.438831 3.849270 15 C 3.697792 3.804191 5.594950 2.960217 5.057033 16 C 1.734587 4.218122 7.165868 2.938792 4.277822 17 C 1.718397 6.332670 9.531581 4.986700 5.953426 18 C 2.540048 6.338188 8.789524 4.083498 5.354882 19 C 8.187440 11.551520 12.267384 7.977052 9.148212 20 C 3.984823 7.620118 9.490337 4.756822 6.053807 21 C 4.699705 8.700221 10.839970 6.072897 7.038383 22 C 6.072310 9.922789 11.637821 6.957301 7.940230 23 C 6.758220 10.190979 11.223803 6.761015 7.982490 24 C 6.291561 9.292060 9.927149 5.610084 7.129435 25 C 4.977356 7.977254 8.988978 4.476286 6.115856 26 C 5.273537 2.370014 3.620750 2.360542 3.013032 27 C 6.427557 3.618475 2.346085 2.654379 3.657320 28 C 7.590258 4.070346 1.346305 4.037219 4.668899 29 C 7.835848 3.614009 2.350033 4.948379 5.139672 30 C 6.923878 2.343800 3.605849 4.797115 4.700966 31 C 5.610518 1.356969 4.059852 3.683378 3.672791 32 H 8.042547 6.912388 6.818201 4.792368 3.126616 33 H 6.810670 3.414278 5.070609 4.312025 2.133346 34 H 4.119037 4.772524 5.744944 0.977273 3.239239 35 H 2.847490 2.277999 6.220680 3.355038 4.117420 36 H 2.453657 7.245874 10.610175 6.049571 6.881723 37 H 4.423414 8.706329 11.364046 6.572968 7.289796 38 H 6.768950 10.780680 12.683505 7.976617 8.785355 39 H 7.115227 9.734322 9.769787 5.797415 7.454807 40 H 4.919294 7.364933 7.984453 3.632083 5.624396 41 H 6.569823 4.507259 2.584588 2.261002 3.778040 42 H 8.867453 4.502993 2.590841 5.991345 6.107018 43 H 7.360074 2.554592 4.506142 5.763560 5.427198 44 H 4.183896 2.295706 6.144186 3.359258 2.073761 45 H 3.538190 3.824543 6.766967 2.722163 2.044085 46 H 4.193719 4.642474 5.468669 2.622913 5.180893 47 H 3.433630 4.388281 6.570019 3.939666 5.961082 48 H 4.592877 3.472167 4.882118 3.366739 5.264977 6 7 8 9 10 6 N 0.000000 7 N 2.256422 0.000000 8 N 4.445447 6.432295 0.000000 9 N 9.148975 11.236796 7.628256 0.000000 10 C 1.317531 1.358384 5.738700 9.920619 0.000000 11 C 2.200636 1.319478 5.665625 11.311628 2.087733 12 C 2.439810 3.603078 3.364717 10.017497 3.477164 13 C 3.301370 4.419052 2.967200 10.000024 4.296939 14 C 4.615415 5.900609 2.476451 10.045425 5.733860 15 C 5.743490 6.938283 3.180580 10.374780 6.788618 16 C 4.729361 6.442418 1.300655 8.885592 5.999036 17 C 6.068434 8.067865 2.302816 7.749419 7.380586 18 C 5.263805 7.382193 1.381662 6.857085 6.566941 19 C 8.224581 10.370145 6.488163 1.157399 9.081541 20 C 5.637248 7.870890 2.467398 5.383595 6.858440 21 C 6.540825 8.785793 3.729554 4.825826 7.716646 22 C 7.254945 9.499999 4.874468 3.505099 8.323115 23 C 7.173988 9.384091 5.086556 2.591376 8.151147 24 C 6.357988 8.530744 4.254260 3.505678 7.339432 25 C 5.537143 7.735444 2.876109 4.827061 6.652187 26 C 4.023322 4.375622 4.426854 11.337588 4.658122 27 C 4.395867 4.489828 5.188398 11.515013 4.783791 28 C 5.476620 5.062891 6.534336 12.830375 5.627671 29 C 6.166648 5.514149 7.205116 13.913649 6.297657 30 C 5.907868 5.417563 6.682014 13.776850 6.202422 31 C 4.903362 4.866217 5.356598 12.553532 5.430352 32 H 2.098287 2.150987 6.361090 9.624436 1.081058 33 H 3.229561 2.145915 6.159649 12.257484 3.146781 34 H 3.249720 5.038614 1.920253 8.151127 4.392319 35 H 5.092184 6.131808 3.316643 10.936987 6.147898 36 H 6.943297 8.962416 3.345265 7.701446 8.239921 37 H 6.911493 9.106835 4.065524 5.629609 8.110420 38 H 8.082542 10.305733 5.830636 3.487251 9.117800 39 H 6.613517 8.677645 4.894415 3.488349 7.476094 40 H 5.131560 7.227812 2.532284 5.640029 6.225426 41 H 4.191336 4.563368 4.939785 10.716839 4.592953 42 H 7.112021 6.238066 8.277742 14.915932 7.120664 43 H 6.701294 6.082819 7.437762 14.683435 6.967522 44 H 3.265996 3.955295 4.073838 10.944684 4.121077 45 H 2.527101 4.182702 2.756239 9.189196 3.751151 46 H 5.641191 6.969251 3.005544 9.657294 6.671618 47 H 6.641803 7.926101 3.474306 10.554125 7.748229 48 H 6.090596 6.952396 4.187103 11.338877 6.994831 11 12 13 14 15 11 C 0.000000 12 C 2.526160 0.000000 13 C 3.390890 1.551717 0.000000 14 C 4.799089 2.544448 1.563226 0.000000 15 C 5.897730 3.918833 2.562543 1.535151 0.000000 16 C 5.462595 2.976846 2.526402 1.506936 2.481674 17 C 7.239163 4.809169 4.825290 3.916773 4.665034 18 C 6.686323 4.391019 4.275043 3.672863 4.350979 19 C 10.358215 8.947777 8.922498 8.919794 9.277929 20 C 7.391530 5.362242 5.284937 4.937167 5.489369 21 C 8.368390 6.395498 6.522012 6.142989 6.775336 22 C 9.240777 7.469387 7.586147 7.340207 7.892886 23 C 9.242086 7.658071 7.620212 7.538623 7.942901 24 C 8.367386 6.821684 6.596242 6.599920 6.886153 25 C 7.399717 5.630707 5.345129 5.240330 5.575297 26 C 3.313103 2.515593 1.525463 2.537324 2.998017 27 C 3.738592 3.583923 2.536353 3.621035 3.662673 28 C 4.396243 4.719031 3.806062 4.763664 4.651953 29 C 4.696310 5.076518 4.348396 5.118541 5.091926 30 C 4.359228 4.386266 3.844259 4.417088 4.634284 31 C 3.669145 3.103768 2.557284 3.122678 3.614986 32 H 3.131435 4.463971 5.221957 6.637853 7.638961 33 H 1.080375 2.860666 3.597862 4.874959 5.922380 34 H 4.401349 2.663898 1.930569 2.482077 3.077278 35 H 4.910095 2.738190 2.163839 1.091727 2.153322 36 H 8.162082 5.770312 5.884824 4.952560 5.661552 37 H 8.608970 6.547721 6.810677 6.305304 7.047601 38 H 10.072654 8.327363 8.545170 8.269044 8.869975 39 H 8.617323 7.278203 6.938189 7.076301 7.229244 40 H 6.859477 5.149622 4.633951 4.619266 4.804834 41 H 4.034293 3.830415 2.733403 3.865112 3.816600 42 H 5.526347 6.123469 5.431204 6.168420 6.054744 43 H 4.999832 5.062608 4.689741 5.088637 5.345057 44 H 2.720415 1.089662 2.184899 2.813173 4.225214 45 H 3.297676 1.089282 2.176739 2.737670 4.183382 46 H 6.079502 4.222577 2.784016 2.169330 1.091277 47 H 6.848212 4.710781 3.511999 2.171237 1.091848 48 H 5.883973 4.244498 2.834325 2.176345 1.091228 16 17 18 19 20 16 C 0.000000 17 C 2.431491 0.000000 18 C 2.228450 1.363601 0.000000 19 C 7.737622 6.605468 5.699690 0.000000 20 C 3.598319 2.533151 1.473568 4.226196 0.000000 21 C 4.717580 3.027146 2.500937 3.716518 1.399110 22 C 5.973067 4.402212 3.771734 2.451992 2.418992 23 C 6.320154 5.196351 4.265721 1.433977 2.792220 24 C 5.542388 4.933605 3.763194 2.452139 2.418941 25 C 4.161016 3.753900 2.487154 3.717392 1.398329 26 C 3.869693 6.254455 5.761965 10.288616 6.767448 27 C 4.877323 7.243320 6.561829 10.530616 7.377980 28 C 6.126864 8.530675 7.910493 11.866269 8.755303 29 C 6.576014 8.989326 8.553994 12.910301 9.549338 30 C 5.870133 8.219037 7.962920 12.723018 9.093147 31 C 4.531433 6.861589 6.611901 11.479365 7.764591 32 H 6.785368 7.984047 7.082167 8.879634 7.163102 33 H 5.739889 7.647424 7.230508 11.273932 8.085401 34 H 2.440858 4.190197 3.175594 7.094738 3.780944 35 H 2.120347 4.267093 4.331986 9.797987 5.703130 36 H 3.489498 1.079292 2.205135 6.597054 2.932769 37 H 4.820247 2.742037 2.723899 4.581619 2.158302 38 H 6.858818 5.066168 4.644152 2.672938 3.401457 39 H 6.184473 5.870677 4.631904 2.673275 3.401496 40 H 3.784516 4.022155 2.686834 4.590174 2.148067 41 H 4.899783 7.145639 6.290695 9.775351 6.920509 42 H 7.639176 10.054597 9.629524 13.928274 10.619141 43 H 6.510894 8.775351 8.659502 13.611562 9.864694 44 H 3.387661 5.160740 5.010507 9.858946 6.122993 45 H 2.569507 3.956053 3.547171 8.105960 4.479178 46 H 2.769337 4.791525 4.198235 8.597394 5.102209 47 H 2.685142 4.464760 4.392179 9.447897 5.588103 48 H 3.436932 5.698762 5.407218 10.257785 6.537311 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.405698 1.398243 0.000000 24 C 2.784281 2.421948 1.397426 0.000000 25 C 2.410198 2.784512 2.405881 1.384469 0.000000 26 C 8.031934 9.070960 9.025997 7.925373 6.718701 27 C 8.702530 9.609479 9.366226 8.152166 7.069791 28 C 10.082634 10.990900 10.725154 9.490146 8.430821 29 C 10.839176 11.846395 11.706891 10.527268 9.387415 30 C 10.316659 11.422778 11.445321 10.360638 9.133110 31 C 8.963129 10.092017 10.174028 9.140596 7.882429 32 H 7.931277 8.369767 8.092854 7.334866 6.839154 33 H 9.088242 10.046332 10.106802 9.216419 8.167948 34 H 5.105333 5.995991 5.839454 4.726919 3.539275 35 H 6.797056 8.065466 8.393868 7.543034 6.170823 36 H 2.929227 4.246289 5.260325 5.271263 4.275218 37 H 1.083876 2.131768 3.383451 3.867951 3.396979 38 H 2.144872 1.083640 2.155118 3.403497 3.868129 39 H 3.868039 3.403649 2.154312 1.083765 2.145891 40 H 3.390844 3.867315 3.388198 2.140590 1.082823 41 H 8.263974 9.056678 8.681814 7.414845 6.433367 42 H 11.915893 12.912376 12.744492 11.544442 10.426040 43 H 11.040900 12.199101 12.305219 11.267217 10.007200 44 H 7.076929 8.229140 8.540070 7.772018 6.543512 45 H 5.409960 6.503162 6.798035 6.086275 4.904915 46 H 6.455322 7.445013 7.325341 6.172299 4.940648 47 H 6.782546 7.941410 8.097196 7.135618 5.821582 48 H 7.837351 8.942424 8.944959 7.838025 6.554886 26 27 28 29 30 26 C 0.000000 27 C 1.392552 0.000000 28 C 2.402420 1.383637 0.000000 29 C 2.823013 2.427169 1.382911 0.000000 30 C 2.441786 2.784344 2.377400 1.389073 0.000000 31 C 1.392724 2.374711 2.713581 2.389441 1.382161 32 H 5.626643 5.613887 6.430982 7.190908 7.201823 33 H 3.165181 3.687966 4.092619 4.082435 3.605932 34 H 3.200441 3.617292 4.999641 5.880572 5.636136 35 H 2.762624 4.037351 4.989103 5.046186 4.094158 36 H 7.308995 8.318971 9.601097 10.029730 9.215617 37 H 8.331622 9.142690 10.508554 11.151174 10.504502 38 H 10.046261 10.630528 12.013697 12.839158 12.369057 39 H 8.149348 8.192193 9.477651 10.607348 10.582095 40 H 5.905081 6.139531 7.478513 8.484802 8.322938 41 H 2.145755 1.081264 2.143872 3.400163 3.865481 42 H 3.905865 3.401536 2.144060 1.083108 2.163091 43 H 3.407285 3.867059 3.375449 2.163437 1.083322 44 H 2.739794 3.987828 4.920180 4.975281 4.040011 45 H 3.460993 4.488566 5.708036 6.129144 5.423378 46 H 3.319644 3.649080 4.727905 5.433658 5.217471 47 H 4.007903 4.724302 5.633940 5.957155 5.405167 48 H 2.671985 3.194754 3.927420 4.236652 3.850509 31 32 33 34 35 31 C 0.000000 32 H 6.467270 0.000000 33 H 3.108951 4.161365 0.000000 34 H 4.434619 5.022913 4.980537 0.000000 35 H 2.827857 7.126655 4.780459 3.484034 0.000000 36 H 7.860843 8.794902 8.574638 5.230834 5.211450 37 H 9.129072 8.392416 9.261797 5.633131 6.806458 38 H 11.022874 9.122462 10.880943 7.018204 8.931573 39 H 9.437852 7.381394 9.492971 5.012905 8.081817 40 H 7.130818 6.478592 7.590200 2.756929 5.632912 41 H 3.363412 5.279537 4.250972 3.182695 4.521243 42 H 3.383811 7.969338 4.846786 6.933346 6.052370 43 H 2.132491 7.987638 4.103462 6.554138 4.562655 44 H 2.799887 5.158748 2.678224 3.644679 2.561449 45 H 4.098893 4.602181 3.784176 2.559229 3.028730 46 H 4.242273 7.414807 6.258636 2.653988 3.060111 47 H 4.428918 8.595975 6.840324 3.882240 2.514209 48 H 3.069602 7.888029 5.750202 3.754955 2.473951 36 37 38 39 40 36 H 0.000000 37 H 2.316984 0.000000 38 H 4.708599 2.455996 0.000000 39 H 6.282680 4.951681 4.298159 0.000000 40 H 4.744358 4.292281 4.950941 2.470236 0.000000 41 H 8.221589 8.815406 10.100087 7.352241 5.457144 42 H 11.091000 12.233431 13.910326 11.583519 9.503173 43 H 9.723066 11.144924 13.113506 11.541510 9.239413 44 H 6.056403 7.087503 9.033008 8.286870 6.107779 45 H 4.864524 5.513175 7.319020 6.656138 4.598660 46 H 5.799084 6.885521 8.468992 6.399562 4.061878 47 H 5.351729 6.962982 8.869538 7.555309 5.164348 48 H 6.691925 8.110880 9.929657 8.105681 5.719891 41 42 43 44 45 41 H 0.000000 42 H 4.282624 0.000000 43 H 4.948302 2.524241 0.000000 44 H 4.478590 5.974384 4.513720 0.000000 45 H 4.571401 7.186902 6.069416 1.770148 0.000000 46 H 3.490845 6.387391 6.050844 4.763310 4.411460 47 H 4.893554 6.870282 5.983379 4.909283 4.829054 48 H 3.557915 5.131727 4.545111 4.417893 4.744957 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.772469 1.768153 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): 0.2299189 0.0724517 0.0654871 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 3121.4534258735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.29D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.84D-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=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2852 2398. Error on total polarization charges = 0.02265 SCF Done: E(RCAM-B3LYP) = -1795.21449924 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0029 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 0.12263742D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2852 2398. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 24 AO SS matrices at one time. New state 2 was old state 7 New state 4 was old state 2 New state 5 was old state 8 New state 6 was old state 15 New state 7 was old state 17 New state 8 was old state 4 New state 9 was old state 19 New state 10 was old state 6 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 6 New state 6 was old state 4 New state 8 was old state 10 New state 10 was old state 11 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 New state 5 was old state 6 New state 6 was old state 5 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 138 NMult 120 NNew 18 Iteration 7 Dimension 150 NMult 138 NNew 12 Iteration 8 Dimension 160 NMult 150 NNew 10 Iteration 9 Dimension 166 NMult 160 NNew 6 Iteration 10 Dimension 168 NMult 166 NNew 2 *********************************************************************** 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 -1.8489 1.0455 -1.4753 6.6882 0.7414 2 -0.0781 -0.1593 0.6451 0.4476 0.0538 3 0.1444 -0.6240 1.1262 1.6785 0.2150 4 -0.1134 -0.0516 0.0242 0.0161 0.0021 5 0.0857 0.1272 -0.3490 0.1454 0.0205 6 0.0675 -0.0623 -0.2351 0.0637 0.0091 7 0.7213 -0.4739 0.3139 0.8433 0.1215 8 0.6861 -0.0804 -1.1623 1.8282 0.2678 9 0.0506 -0.1009 0.3753 0.1536 0.0227 10 -0.3941 -0.0357 0.3405 0.2726 0.0416 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3074 -0.1733 0.2448 0.1845 0.7395 2 0.0145 0.0288 -0.1160 0.0145 0.0536 3 -0.0266 0.1204 -0.2182 0.0628 0.2179 4 0.0232 0.0095 -0.0037 0.0006 0.0022 5 -0.0182 -0.0274 0.0736 0.0065 0.0205 6 -0.0154 0.0106 0.0491 0.0028 0.0086 7 -0.1563 0.1030 -0.0680 0.0396 0.1223 8 -0.1509 0.0189 0.2570 0.0892 0.2705 9 -0.0111 0.0225 -0.0828 0.0075 0.0225 10 0.0899 0.0085 -0.0780 0.0142 0.0415 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.7722 4.9388 -3.6702 2 -1.9803 -0.1412 -0.3125 3 -4.8528 -1.1961 0.1183 4 -0.4426 -0.7071 -0.7661 5 0.8441 -0.0112 -0.4756 6 0.0751 -0.5388 0.1320 7 -2.7598 -3.0619 1.6741 8 2.6638 -3.5256 1.8494 9 -1.5380 -0.2853 0.1267 10 -0.8097 1.7456 -1.4103 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0480 -4.2117 8.2260 3.4453 5.5801 0.0077 2 -0.0993 0.8597 -3.3690 0.2666 0.0837 -1.1323 3 -0.9960 3.6171 -3.6446 0.0350 -0.4774 -2.1919 4 -0.5149 -0.1154 -1.1956 0.8985 -0.2438 0.9789 5 -0.0888 -0.8254 2.0629 -0.4247 -0.1435 0.7635 6 -0.0224 0.3214 1.7999 -0.1794 -0.2145 0.5976 7 -0.6967 2.4272 -1.8189 -1.4969 -2.9353 0.9032 8 -0.0584 0.2659 8.2530 -1.7597 -2.1303 3.4479 9 -0.0859 0.5978 -0.9243 -0.3390 -0.0377 -1.4461 10 0.1546 0.6130 -2.4851 1.0868 1.2593 -1.1362 <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 1 119.1881 74.2203 -107.5297 28.6262 89.68 2 -2.2324 43.3434 -27.3323 4.5929 89.17 3 -220.8288 311.0667 -240.6964 -50.1528 91.87 4 -8.9136 34.0164 -76.5078 -17.1350 119.45 5 -116.8849 -55.1536 4.6390 -55.7998 129.85 6 -9.5124 8.1339 0.1410 -0.4125 90.73 7 -41.0088 122.1559 -73.8126 2.4448 89.85 8 -5.4728 8.2243 17.9671 6.9062 89.74 9 19.1303 -8.7363 -9.9395 0.1515 89.94 10 45.4157 30.5368 85.0391 53.6639 79.46 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 7547.2423 -3651.4781 -3829.0554 22.2363 2 -109.3303 -15.9127 142.5682 5.7751 3 495.6373 -527.7840 -94.2283 -42.1250 4 -35.4795 -25.7822 13.1353 -16.0421 5 -51.1358 1.0074 -117.4051 -55.8445 6 -3.5877 -23.7482 21.9503 -1.7952 7 1407.6497 -1026.0687 -371.5707 3.3368 8 -1292.4104 -200.4312 1520.1095 9.0893 9 54.9820 -20.3533 -33.6223 0.3355 10 -225.6623 44.1283 339.6013 52.6891 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5684 -0.1812 -0.3612 1.1107 0.7405 2 -0.0011 -0.0046 -0.0748 0.0806 0.0537 3 -0.0038 -0.0751 -0.2457 0.3247 0.2164 4 -0.0026 -0.0005 -0.0001 0.0032 0.0021 5 -0.0016 -0.0035 -0.0257 0.0307 0.0205 6 -0.0010 -0.0007 -0.0115 0.0132 0.0088 7 -0.1127 -0.0488 -0.0213 0.1829 0.1219 8 -0.1035 -0.0015 -0.2987 0.4037 0.2692 9 -0.0006 -0.0023 -0.0311 0.0339 0.0226 10 -0.0354 -0.0003 -0.0266 0.0623 0.0415 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5250 eV 274.00 nm f=0.7414 =0.000 113 -> 114 0.68503 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1795.04821002 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 4.9067 eV 252.68 nm f=0.0538 =0.000 109 -> 114 0.49186 113 -> 115 0.36498 113 -> 116 -0.17413 113 -> 117 0.12846 113 -> 118 -0.16947 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2279 eV 237.16 nm f=0.2150 =0.000 109 -> 114 -0.21444 110 -> 120 0.12103 112 -> 115 -0.13454 112 -> 116 -0.31791 113 -> 115 0.43490 113 -> 117 -0.12995 113 -> 118 0.20587 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.2712 eV 235.21 nm f=0.0021 =0.000 109 -> 114 -0.14141 110 -> 120 -0.20712 112 -> 115 0.21886 112 -> 116 0.44492 113 -> 115 0.26869 113 -> 116 -0.12233 113 -> 118 0.15796 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.7548 eV 215.44 nm f=0.0205 =0.000 103 -> 115 0.12025 107 -> 114 0.33071 107 -> 115 0.41845 107 -> 117 -0.11482 107 -> 118 0.20236 112 -> 114 0.10143 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8175 eV 213.12 nm f=0.0091 =0.000 113 -> 118 -0.25496 113 -> 119 -0.20999 113 -> 122 0.17793 113 -> 124 0.30446 113 -> 125 -0.22438 113 -> 126 -0.10030 113 -> 128 0.12877 113 -> 131 0.19334 113 -> 137 -0.11245 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8825 eV 210.77 nm f=0.1215 =0.000 104 -> 115 0.15952 106 -> 114 0.10322 108 -> 114 0.45207 109 -> 114 -0.18824 110 -> 114 0.14410 111 -> 114 0.18796 112 -> 114 -0.15212 113 -> 117 0.16799 113 -> 118 -0.16751 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9791 eV 207.36 nm f=0.2678 =0.000 108 -> 114 -0.24961 109 -> 114 -0.31330 113 -> 115 0.11340 113 -> 116 -0.14166 113 -> 117 0.37203 113 -> 118 -0.21775 113 -> 119 0.14091 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0417 eV 205.21 nm f=0.0227 =0.000 110 -> 115 0.19667 110 -> 116 0.39195 112 -> 115 -0.10481 112 -> 120 0.39622 112 -> 121 -0.12969 112 -> 122 0.12085 112 -> 123 0.10687 112 -> 124 -0.10868 113 -> 116 0.10810 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.2234 eV 199.22 nm f=0.0416 =0.000 109 -> 114 0.10281 113 -> 116 0.13673 113 -> 117 0.38481 113 -> 118 0.34599 113 -> 121 -0.19505 113 -> 128 0.10851 113 -> 131 0.16803 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.97189 -24.78259 -24.77638 -19.20321 -14.48412 Alpha occ. eigenvalues -- -14.42110 -14.40926 -14.40212 -14.38959 -10.34817 Alpha occ. eigenvalues -- -10.34516 -10.34020 -10.33442 -10.32079 -10.30497 Alpha occ. eigenvalues -- -10.30496 -10.30158 -10.30130 -10.29982 -10.29097 Alpha occ. eigenvalues -- -10.28816 -10.28417 -10.28215 -10.27828 -10.27789 Alpha occ. eigenvalues -- -10.27304 -10.27113 -10.27011 -10.26818 -10.26760 Alpha occ. eigenvalues -- -10.24231 -8.06026 -6.02399 -6.02011 -6.01743 Alpha occ. eigenvalues -- -1.32816 -1.32362 -1.18016 -1.13141 -1.07663 Alpha occ. eigenvalues -- -1.01128 -1.00160 -0.97624 -0.97569 -0.94002 Alpha occ. eigenvalues -- -0.91908 -0.90317 -0.89367 -0.87018 -0.85795 Alpha occ. eigenvalues -- -0.85029 -0.83291 -0.82138 -0.76387 -0.74827 Alpha occ. eigenvalues -- -0.73255 -0.72342 -0.71493 -0.71435 -0.69384 Alpha occ. eigenvalues -- -0.68226 -0.67513 -0.64734 -0.64577 -0.63075 Alpha occ. eigenvalues -- -0.62461 -0.62138 -0.60669 -0.60084 -0.58430 Alpha occ. eigenvalues -- -0.57329 -0.56850 -0.56125 -0.55749 -0.55232 Alpha occ. eigenvalues -- -0.54261 -0.53872 -0.52950 -0.52661 -0.52339 Alpha occ. eigenvalues -- -0.51450 -0.51335 -0.51117 -0.50568 -0.50166 Alpha occ. eigenvalues -- -0.49585 -0.48624 -0.48215 -0.47863 -0.46985 Alpha occ. eigenvalues -- -0.46102 -0.45853 -0.45361 -0.44734 -0.44400 Alpha occ. eigenvalues -- -0.43925 -0.43654 -0.43158 -0.42526 -0.41712 Alpha occ. eigenvalues -- -0.41441 -0.41295 -0.37712 -0.36643 -0.36521 Alpha occ. eigenvalues -- -0.36227 -0.35843 -0.35369 -0.33732 -0.33364 Alpha occ. eigenvalues -- -0.33223 -0.31245 -0.29357 Alpha virt. eigenvalues -- -0.03669 -0.00316 0.00479 0.01123 0.01463 Alpha virt. eigenvalues -- 0.01876 0.02289 0.02302 0.02757 0.02912 Alpha virt. eigenvalues -- 0.02980 0.03671 0.03881 0.04520 0.04579 Alpha virt. eigenvalues -- 0.04718 0.04874 0.05163 0.05738 0.05970 Alpha virt. eigenvalues -- 0.06252 0.06457 0.06541 0.06846 0.07304 Alpha virt. eigenvalues -- 0.07492 0.07579 0.07812 0.08171 0.08721 Alpha virt. eigenvalues -- 0.08895 0.09147 0.09552 0.09924 0.10168 Alpha virt. eigenvalues -- 0.10323 0.10738 0.10870 0.11277 0.11672 Alpha virt. eigenvalues -- 0.11955 0.12190 0.12474 0.12570 0.12821 Alpha virt. eigenvalues -- 0.12946 0.13213 0.13308 0.13656 0.13979 Alpha virt. eigenvalues -- 0.14270 0.14435 0.14492 0.14582 0.14687 Alpha virt. eigenvalues -- 0.14898 0.15067 0.15212 0.15570 0.15643 Alpha virt. eigenvalues -- 0.15827 0.16071 0.16258 0.16698 0.16762 Alpha virt. eigenvalues -- 0.16972 0.17130 0.17263 0.17293 0.17670 Alpha virt. eigenvalues -- 0.18030 0.18281 0.18550 0.18640 0.18755 Alpha virt. eigenvalues -- 0.18962 0.19189 0.19529 0.19784 0.20080 Alpha virt. eigenvalues -- 0.20285 0.20438 0.20651 0.20965 0.20980 Alpha virt. eigenvalues -- 0.21202 0.21642 0.21739 0.22042 0.22290 Alpha virt. eigenvalues -- 0.22685 0.22773 0.23061 0.23337 0.23487 Alpha virt. eigenvalues -- 0.23612 0.23880 0.24141 0.24405 0.24716 Alpha virt. eigenvalues -- 0.24871 0.25013 0.25382 0.25808 0.26011 Alpha virt. eigenvalues -- 0.26180 0.26323 0.26416 0.26775 0.27017 Alpha virt. eigenvalues -- 0.27490 0.27584 0.27716 0.27833 0.28255 Alpha virt. eigenvalues -- 0.28346 0.28574 0.28851 0.29211 0.29358 Alpha virt. eigenvalues -- 0.29512 0.29608 0.29965 0.30101 0.30318 Alpha virt. eigenvalues -- 0.30444 0.30702 0.30784 0.30967 0.31229 Alpha virt. eigenvalues -- 0.31390 0.31802 0.31821 0.32048 0.32378 Alpha virt. eigenvalues -- 0.32593 0.32717 0.32974 0.33200 0.33499 Alpha virt. eigenvalues -- 0.33693 0.33893 0.34244 0.34576 0.34804 Alpha virt. eigenvalues -- 0.34936 0.35382 0.35799 0.35970 0.36051 Alpha virt. eigenvalues -- 0.36767 0.36971 0.36990 0.37164 0.37595 Alpha virt. eigenvalues -- 0.37666 0.37894 0.38205 0.38743 0.38916 Alpha virt. eigenvalues -- 0.39441 0.39557 0.39756 0.40223 0.40504 Alpha virt. eigenvalues -- 0.40715 0.41607 0.41703 0.42036 0.42213 Alpha virt. eigenvalues -- 0.42797 0.42966 0.43128 0.43881 0.44250 Alpha virt. eigenvalues -- 0.44412 0.44882 0.45129 0.45176 0.45486 Alpha virt. eigenvalues -- 0.45798 0.45934 0.46022 0.46780 0.47046 Alpha virt. eigenvalues -- 0.47233 0.47497 0.48427 0.48754 0.48944 Alpha virt. eigenvalues -- 0.49220 0.49549 0.49776 0.50251 0.50528 Alpha virt. eigenvalues -- 0.50714 0.51282 0.51344 0.51576 0.51911 Alpha virt. eigenvalues -- 0.52222 0.52347 0.52968 0.53234 0.53801 Alpha virt. eigenvalues -- 0.53840 0.54080 0.54364 0.54853 0.55416 Alpha virt. eigenvalues -- 0.55558 0.55900 0.56129 0.56483 0.56832 Alpha virt. eigenvalues -- 0.57560 0.58100 0.58382 0.58656 0.59013 Alpha virt. eigenvalues -- 0.59732 0.59789 0.60307 0.60674 0.60774 Alpha virt. eigenvalues -- 0.61088 0.61484 0.62412 0.62495 0.62670 Alpha virt. eigenvalues -- 0.63106 0.63776 0.64054 0.64203 0.64289 Alpha virt. eigenvalues -- 0.64665 0.65221 0.65261 0.65760 0.66238 Alpha virt. eigenvalues -- 0.66664 0.66757 0.67255 0.67756 0.67970 Alpha virt. eigenvalues -- 0.68291 0.68475 0.68858 0.69347 0.69536 Alpha virt. eigenvalues -- 0.69874 0.70394 0.70426 0.71048 0.71210 Alpha virt. eigenvalues -- 0.71691 0.72069 0.72165 0.72255 0.72639 Alpha virt. eigenvalues -- 0.73081 0.73244 0.73810 0.74137 0.74338 Alpha virt. eigenvalues -- 0.74714 0.75256 0.75465 0.75798 0.76527 Alpha virt. eigenvalues -- 0.76661 0.77323 0.77619 0.77915 0.78263 Alpha virt. eigenvalues -- 0.78490 0.78726 0.78857 0.79101 0.79521 Alpha virt. eigenvalues -- 0.79815 0.80074 0.80493 0.80738 0.80928 Alpha virt. eigenvalues -- 0.81189 0.81523 0.82224 0.82342 0.82556 Alpha virt. eigenvalues -- 0.82702 0.83247 0.83561 0.83960 0.84161 Alpha virt. eigenvalues -- 0.84255 0.84870 0.85358 0.85553 0.86255 Alpha virt. eigenvalues -- 0.86470 0.86803 0.87027 0.87092 0.87674 Alpha virt. eigenvalues -- 0.87950 0.88127 0.88572 0.88890 0.88975 Alpha virt. eigenvalues -- 0.89768 0.90014 0.90384 0.90723 0.91436 Alpha virt. eigenvalues -- 0.91793 0.92071 0.92240 0.92603 0.92898 Alpha virt. eigenvalues -- 0.93524 0.93709 0.93915 0.94140 0.94463 Alpha virt. eigenvalues -- 0.94595 0.94845 0.95009 0.95520 0.95987 Alpha virt. eigenvalues -- 0.96339 0.96587 0.97350 0.97631 0.97885 Alpha virt. eigenvalues -- 0.98163 0.98500 0.98629 0.99332 0.99477 Alpha virt. eigenvalues -- 0.99988 1.00134 1.00490 1.00910 1.01074 Alpha virt. eigenvalues -- 1.01761 1.02115 1.02751 1.02814 1.03081 Alpha virt. eigenvalues -- 1.03644 1.04047 1.04353 1.04783 1.04995 Alpha virt. eigenvalues -- 1.05293 1.05560 1.06000 1.06565 1.07191 Alpha virt. eigenvalues -- 1.07649 1.07759 1.08039 1.08635 1.08980 Alpha virt. eigenvalues -- 1.09386 1.10093 1.10553 1.10781 1.11177 Alpha virt. eigenvalues -- 1.11426 1.12476 1.12640 1.13205 1.13594 Alpha virt. eigenvalues -- 1.14193 1.14801 1.15316 1.15450 1.16186 Alpha virt. eigenvalues -- 1.16217 1.16726 1.17010 1.17323 1.17717 Alpha virt. eigenvalues -- 1.18456 1.19615 1.20717 1.20983 1.21710 Alpha virt. eigenvalues -- 1.22152 1.22412 1.22725 1.23381 1.23749 Alpha virt. eigenvalues -- 1.24170 1.24647 1.25371 1.25471 1.26010 Alpha virt. eigenvalues -- 1.26328 1.26812 1.27697 1.28094 1.28708 Alpha virt. eigenvalues -- 1.29319 1.29895 1.30342 1.30922 1.31236 Alpha virt. eigenvalues -- 1.31997 1.32424 1.32890 1.33421 1.33941 Alpha virt. eigenvalues -- 1.35060 1.35316 1.35680 1.36462 1.36873 Alpha virt. eigenvalues -- 1.37640 1.38268 1.38866 1.39671 1.39820 Alpha virt. eigenvalues -- 1.40479 1.40966 1.41416 1.42149 1.42637 Alpha virt. eigenvalues -- 1.42903 1.44332 1.44677 1.45123 1.45732 Alpha virt. eigenvalues -- 1.46246 1.47140 1.47414 1.47965 1.48189 Alpha virt. eigenvalues -- 1.48648 1.49535 1.49731 1.49886 1.50083 Alpha virt. eigenvalues -- 1.51077 1.51524 1.51643 1.52401 1.53312 Alpha virt. eigenvalues -- 1.53829 1.54224 1.55045 1.55286 1.56225 Alpha virt. eigenvalues -- 1.56367 1.57530 1.57732 1.58049 1.58867 Alpha virt. eigenvalues -- 1.59173 1.59446 1.60487 1.61890 1.62624 Alpha virt. eigenvalues -- 1.63180 1.63359 1.63850 1.64315 1.65414 Alpha virt. eigenvalues -- 1.66421 1.66843 1.67405 1.68222 1.69715 Alpha virt. eigenvalues -- 1.70510 1.71452 1.72961 1.73417 1.73780 Alpha virt. eigenvalues -- 1.74405 1.74990 1.75631 1.77103 1.77612 Alpha virt. eigenvalues -- 1.77972 1.78860 1.79267 1.79968 1.80420 Alpha virt. eigenvalues -- 1.82255 1.83175 1.83713 1.83998 1.85618 Alpha virt. eigenvalues -- 1.85850 1.86212 1.86388 1.87845 1.88525 Alpha virt. eigenvalues -- 1.90065 1.90727 1.91479 1.92701 1.93530 Alpha virt. eigenvalues -- 1.93566 1.94380 1.95061 1.95571 1.96752 Alpha virt. eigenvalues -- 1.96853 1.97523 1.99485 2.00793 2.01973 Alpha virt. eigenvalues -- 2.02867 2.03400 2.04492 2.05708 2.06111 Alpha virt. eigenvalues -- 2.06390 2.07634 2.08322 2.08892 2.10063 Alpha virt. eigenvalues -- 2.10641 2.11123 2.12276 2.12753 2.13219 Alpha virt. eigenvalues -- 2.14512 2.15112 2.16229 2.16581 2.17167 Alpha virt. eigenvalues -- 2.17844 2.19083 2.20828 2.21599 2.22398 Alpha virt. eigenvalues -- 2.22982 2.24384 2.24697 2.25632 2.26379 Alpha virt. eigenvalues -- 2.28126 2.29824 2.31263 2.32174 2.33502 Alpha virt. eigenvalues -- 2.34259 2.35615 2.36740 2.36917 2.37774 Alpha virt. eigenvalues -- 2.39304 2.40647 2.41814 2.42889 2.43450 Alpha virt. eigenvalues -- 2.44735 2.45423 2.46630 2.47793 2.48106 Alpha virt. eigenvalues -- 2.49174 2.51461 2.51854 2.52541 2.54008 Alpha virt. eigenvalues -- 2.54584 2.55710 2.56608 2.57661 2.59295 Alpha virt. eigenvalues -- 2.59881 2.60741 2.61085 2.62166 2.62357 Alpha virt. eigenvalues -- 2.63853 2.65245 2.67157 2.67803 2.68758 Alpha virt. eigenvalues -- 2.70261 2.71557 2.72563 2.73252 2.74286 Alpha virt. eigenvalues -- 2.75258 2.76956 2.78049 2.80858 2.82327 Alpha virt. eigenvalues -- 2.83397 2.84394 2.86286 2.88780 2.89021 Alpha virt. eigenvalues -- 2.90215 2.91794 2.94714 2.94894 2.95092 Alpha virt. eigenvalues -- 2.95399 2.95731 2.96773 2.97666 2.98278 Alpha virt. eigenvalues -- 2.99489 2.99864 3.00254 3.01356 3.01825 Alpha virt. eigenvalues -- 3.02697 3.02819 3.03467 3.04253 3.04561 Alpha virt. eigenvalues -- 3.07380 3.07584 3.09547 3.09721 3.10955 Alpha virt. eigenvalues -- 3.13493 3.14015 3.15446 3.16060 3.17157 Alpha virt. eigenvalues -- 3.17536 3.18679 3.19886 3.20180 3.20823 Alpha virt. eigenvalues -- 3.21708 3.22373 3.23603 3.24586 3.24926 Alpha virt. eigenvalues -- 3.25256 3.26274 3.27752 3.29316 3.30014 Alpha virt. eigenvalues -- 3.30921 3.32035 3.33386 3.33820 3.34765 Alpha virt. eigenvalues -- 3.35719 3.36086 3.36403 3.37705 3.37986 Alpha virt. eigenvalues -- 3.39368 3.39508 3.40302 3.41524 3.42197 Alpha virt. eigenvalues -- 3.42583 3.43085 3.43487 3.44662 3.46102 Alpha virt. eigenvalues -- 3.46298 3.46598 3.47177 3.47896 3.48101 Alpha virt. eigenvalues -- 3.48861 3.49211 3.49935 3.50618 3.51029 Alpha virt. eigenvalues -- 3.51323 3.52013 3.52456 3.53503 3.54183 Alpha virt. eigenvalues -- 3.54459 3.54706 3.55447 3.55862 3.56388 Alpha virt. eigenvalues -- 3.57149 3.58346 3.58854 3.59356 3.60265 Alpha virt. eigenvalues -- 3.60557 3.61610 3.62588 3.62979 3.63912 Alpha virt. eigenvalues -- 3.64427 3.64910 3.65789 3.65985 3.66376 Alpha virt. eigenvalues -- 3.67419 3.67616 3.67814 3.68633 3.68909 Alpha virt. eigenvalues -- 3.69954 3.70158 3.70892 3.71579 3.72190 Alpha virt. eigenvalues -- 3.72354 3.72723 3.73255 3.74070 3.74481 Alpha virt. eigenvalues -- 3.75277 3.75813 3.76315 3.76673 3.77510 Alpha virt. eigenvalues -- 3.78378 3.78613 3.78977 3.79285 3.80923 Alpha virt. eigenvalues -- 3.81092 3.82388 3.83449 3.83969 3.84777 Alpha virt. eigenvalues -- 3.84837 3.85512 3.85890 3.86738 3.87746 Alpha virt. eigenvalues -- 3.88712 3.90043 3.90729 3.90848 3.92101 Alpha virt. eigenvalues -- 3.92946 3.93877 3.94535 3.94862 3.95339 Alpha virt. eigenvalues -- 3.96209 3.96706 3.98074 3.99033 3.99462 Alpha virt. eigenvalues -- 4.00165 4.01710 4.04235 4.04640 4.04781 Alpha virt. eigenvalues -- 4.07135 4.08187 4.08310 4.09173 4.10699 Alpha virt. eigenvalues -- 4.11926 4.12627 4.13681 4.13814 4.14347 Alpha virt. eigenvalues -- 4.14885 4.15458 4.16376 4.17549 4.18891 Alpha virt. eigenvalues -- 4.19959 4.20398 4.22631 4.23668 4.23992 Alpha virt. eigenvalues -- 4.25652 4.27167 4.27350 4.28880 4.30478 Alpha virt. eigenvalues -- 4.32449 4.32880 4.36535 4.38887 4.40220 Alpha virt. eigenvalues -- 4.43872 4.47059 4.49181 4.51527 4.58196 Alpha virt. eigenvalues -- 4.58866 4.59695 4.61924 4.64278 4.66597 Alpha virt. eigenvalues -- 4.71297 4.75667 4.76621 4.82206 4.86907 Alpha virt. eigenvalues -- 4.88385 4.89386 4.89778 4.91748 4.93516 Alpha virt. eigenvalues -- 4.97150 5.03180 5.06258 5.08818 5.10993 Alpha virt. eigenvalues -- 5.12474 5.13422 5.15186 5.17138 5.18078 Alpha virt. eigenvalues -- 5.18952 5.20021 5.22024 5.24464 5.25896 Alpha virt. eigenvalues -- 5.28459 5.30382 5.33573 5.36457 5.37603 Alpha virt. eigenvalues -- 5.39265 5.42625 5.44342 5.48624 5.54393 Alpha virt. eigenvalues -- 5.60245 5.61383 5.67670 5.70922 5.76597 Alpha virt. eigenvalues -- 5.82908 5.87681 6.02892 6.04065 6.43213 Alpha virt. eigenvalues -- 6.51090 6.58152 6.69936 6.84899 6.91764 Alpha virt. eigenvalues -- 7.07618 7.20691 7.24851 7.36609 7.60020 Alpha virt. eigenvalues -- 8.24648 8.34159 8.34759 8.35570 8.37463 Alpha virt. eigenvalues -- 8.38643 8.43190 8.43914 8.44231 8.45902 Alpha virt. eigenvalues -- 8.48430 8.49505 8.50561 8.51484 8.51887 Alpha virt. eigenvalues -- 8.54918 8.57343 8.57595 8.58384 8.59422 Alpha virt. eigenvalues -- 8.60437 8.61115 8.61937 8.63426 8.63754 Alpha virt. eigenvalues -- 8.64978 8.66253 8.66972 8.68072 8.70437 Alpha virt. eigenvalues -- 8.74275 8.74981 8.75574 8.77449 8.77726 Alpha virt. eigenvalues -- 8.79023 8.79175 8.82044 8.83756 8.84632 Alpha virt. eigenvalues -- 8.84852 8.86405 8.87087 8.89432 8.91973 Alpha virt. eigenvalues -- 8.92386 8.94227 8.95915 8.98266 8.99022 Alpha virt. eigenvalues -- 9.02584 9.06042 9.15379 9.22620 9.27066 Alpha virt. eigenvalues -- 9.29020 9.32820 9.35865 9.58287 9.66147 Alpha virt. eigenvalues -- 9.83335 9.88207 17.42369 17.81577 17.93090 Alpha virt. eigenvalues -- 23.77304 23.79776 23.93111 23.98192 24.05541 Alpha virt. eigenvalues -- 24.08249 24.09613 24.09789 24.11185 24.13178 Alpha virt. eigenvalues -- 24.14282 24.14891 24.16536 24.17664 24.21472 Alpha virt. eigenvalues -- 24.23571 24.25008 24.26428 24.27656 24.31650 Alpha virt. eigenvalues -- 24.32882 24.36768 35.67079 35.68489 35.79317 Alpha virt. eigenvalues -- 35.81387 35.93709 50.23391 66.90886 66.95235 Alpha virt. eigenvalues -- 189.40072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.153329 -0.006241 0.000007 0.017751 -0.010725 -0.004781 2 F -0.006241 9.295990 0.000173 -0.004051 -0.000923 -0.002043 3 F 0.000007 0.000173 9.362659 0.003032 0.000674 0.000093 4 O 0.017751 -0.004051 0.003032 8.453377 0.041577 -0.039020 5 N -0.010725 -0.000923 0.000674 0.041577 6.703717 -0.239311 6 N -0.004781 -0.002043 0.000093 -0.039020 -0.239311 7.514462 7 N 0.000287 -0.000128 0.000853 -0.005096 0.014150 -0.020570 8 N -0.192047 -0.000068 -0.000024 0.027470 -0.006381 0.004852 9 N 0.000035 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.004144 -0.002388 0.000964 0.015171 -0.013878 0.287294 11 C -0.008492 -0.008200 -0.010588 -0.022324 0.356363 -0.145963 12 C 0.149245 -0.073424 -0.000420 -0.030427 -0.292182 -0.099804 13 C 0.081072 -0.125656 -0.035240 0.146779 -0.136631 -0.001076 14 C 0.122472 -0.028288 0.003358 -0.077405 0.011761 -0.034353 15 C -0.086476 -0.030223 -0.003805 0.105208 -0.005428 -0.001617 16 C -0.979871 0.026478 0.000071 -0.006671 0.015010 0.000823 17 C -2.677261 -0.002297 -0.000004 -0.055169 0.006662 0.022474 18 C 2.267440 0.005674 0.000015 -0.016391 0.001124 -0.020544 19 C -0.012377 -0.000000 -0.000000 -0.000179 -0.000183 0.000282 20 C 0.261103 -0.000051 -0.000002 0.009346 0.000886 -0.000160 21 C -0.193642 -0.000017 -0.000000 0.000598 0.000275 0.002144 22 C -0.029428 -0.000002 -0.000000 0.002350 -0.000218 0.000554 23 C -0.024728 -0.000001 0.000000 0.001223 -0.000711 0.000712 24 C -0.046515 -0.000004 0.000002 -0.005248 0.000760 -0.000889 25 C 0.281518 0.000081 -0.000001 0.022900 -0.001901 -0.008580 26 C -0.029119 0.005543 -0.061292 -0.078398 0.018191 0.106563 27 C 0.036572 0.031985 -0.021688 -0.052236 0.132886 0.033382 28 C 0.017597 -0.000781 0.248214 0.064779 0.036824 -0.012117 29 C -0.004896 0.084076 -0.163033 0.026561 0.026448 0.010140 30 C -0.025387 0.037416 0.027931 -0.011546 0.030888 -0.012939 31 C -0.089823 0.126422 0.020020 -0.048579 0.088921 -0.004982 32 H 0.000302 -0.000064 -0.000019 0.001039 0.012134 -0.036069 33 H -0.000361 0.003697 -0.001014 -0.001537 -0.051805 0.004430 34 H 0.004436 -0.002243 0.000667 0.072309 -0.075076 0.108091 35 H -0.144032 0.019999 0.000170 -0.012256 -0.002836 -0.007406 36 H -0.186628 -0.000044 -0.000000 -0.000040 -0.000567 0.000573 37 H 0.011303 0.000004 0.000000 -0.000214 0.000170 -0.000216 38 H 0.000198 -0.000000 -0.000000 0.000028 0.000006 0.000011 39 H -0.000138 0.000000 -0.000000 -0.000242 -0.000080 0.000401 40 H 0.005292 0.000050 -0.000012 0.000922 0.003686 -0.008579 41 H -0.000587 -0.001432 -0.021177 -0.004791 0.010208 -0.013509 42 H 0.000013 -0.001378 -0.011996 -0.000396 -0.000003 -0.000153 43 H 0.000843 -0.021944 -0.001595 0.000148 -0.001458 0.000158 44 H 0.000866 0.001249 -0.000098 0.006591 0.022547 -0.020721 45 H -0.060855 -0.003283 0.000032 -0.006626 -0.097667 0.045810 46 H -0.005129 -0.001203 0.000762 -0.019556 -0.002359 0.001680 47 H 0.007804 0.000339 -0.000209 -0.000647 -0.000487 0.000338 48 H 0.005180 0.003100 -0.001179 0.005042 0.001543 -0.001544 7 8 9 10 11 12 1 S 0.000287 -0.192047 0.000035 0.004144 -0.008492 0.149245 2 F -0.000128 -0.000068 0.000000 -0.002388 -0.008200 -0.073424 3 F 0.000853 -0.000024 0.000000 0.000964 -0.010588 -0.000420 4 O -0.005096 0.027470 0.000000 0.015171 -0.022324 -0.030427 5 N 0.014150 -0.006381 0.000000 -0.013878 0.356363 -0.292182 6 N -0.020570 0.004852 -0.000000 0.287294 -0.145963 -0.099804 7 N 7.010899 -0.000209 0.000000 0.287833 0.136418 0.060794 8 N -0.000209 7.073484 0.000014 0.001626 0.003256 0.155471 9 N 0.000000 0.000014 6.929882 -0.000000 0.000000 -0.000001 10 C 0.287833 0.001626 -0.000000 4.971549 -0.212766 -0.035395 11 C 0.136418 0.003256 0.000000 -0.212766 5.968355 -0.871607 12 C 0.060794 0.155471 -0.000001 -0.035395 -0.871607 11.247726 13 C 0.009245 -0.007023 -0.000007 -0.016292 0.161629 -1.642921 14 C 0.009846 -0.236569 0.000015 -0.020842 -0.044955 0.547836 15 C 0.001251 0.090822 -0.000000 0.003031 -0.022169 -0.108053 16 C 0.004050 0.496481 -0.000104 -0.012813 0.013598 0.096239 17 C -0.000538 0.120286 -0.000052 -0.003597 0.010864 -0.082785 18 C 0.001060 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0.000158 0.001086 -0.032101 -0.029992 -0.000225 35 H -0.000251 -0.000002 0.000031 -0.002714 -0.001260 -0.000225 36 H -0.035127 0.001709 -0.000218 -0.001110 0.000069 0.000000 37 H 0.675104 -0.012650 0.001694 -0.002133 0.000006 -0.000000 38 H -0.012650 0.611301 -0.000836 0.001819 -0.000001 0.000000 39 H 0.001694 -0.000836 0.606281 -0.013554 -0.000032 -0.000000 40 H -0.002133 0.001819 -0.013554 0.692620 0.001456 0.000006 41 H 0.000006 -0.000001 -0.000032 0.001456 0.652566 0.001871 42 H -0.000000 0.000000 -0.000000 0.000006 0.001871 0.632603 43 H -0.000000 0.000000 -0.000000 0.000000 0.001354 0.004548 44 H 0.000288 -0.000011 -0.000006 0.000938 0.001214 -0.000078 45 H 0.000765 -0.000162 0.000064 -0.005006 -0.005409 -0.000238 46 H 0.000471 -0.000043 0.000286 -0.007100 -0.002281 -0.000162 47 H -0.000508 0.000040 -0.000060 0.001999 0.000094 0.000074 48 H 0.000009 0.000000 -0.000023 0.001008 -0.000191 -0.000408 43 44 45 46 47 48 1 S 0.000843 0.000866 -0.060855 -0.005129 0.007804 0.005180 2 F -0.021944 0.001249 -0.003283 -0.001203 0.000339 0.003100 3 F -0.001595 -0.000098 0.000032 0.000762 -0.000209 -0.001179 4 O 0.000148 0.006591 -0.006626 -0.019556 -0.000647 0.005042 5 N -0.001458 0.022547 -0.097667 -0.002359 -0.000487 0.001543 6 N 0.000158 -0.020721 0.045810 0.001680 0.000338 -0.001544 7 N 0.000124 -0.005703 0.004261 -0.000080 0.000070 0.000162 8 N -0.000082 0.014250 -0.036207 -0.009802 0.007085 0.004473 9 N -0.000000 -0.000000 -0.000005 0.000000 0.000000 -0.000000 10 C -0.000153 0.004945 -0.028711 -0.001442 0.000341 0.000916 11 C 0.000809 0.044188 0.015030 0.004697 -0.001281 -0.006462 12 C 0.004632 0.382553 0.243229 -0.004573 -0.024043 0.009310 13 C 0.008519 -0.112880 -0.034742 -0.006233 -0.011947 0.009547 14 C -0.002734 0.022524 0.050031 0.031975 -0.068518 -0.115479 15 C 0.004206 0.005233 -0.071097 0.289941 0.515831 0.477156 16 C -0.003011 -0.014209 0.169115 0.024215 0.004377 -0.060454 17 C 0.000030 -0.012147 0.059496 -0.007800 0.011908 -0.009610 18 C -0.000598 0.010422 -0.087416 -0.014064 -0.033147 0.001536 19 C 0.000000 0.000052 0.001384 0.000134 -0.000048 -0.000009 20 C -0.000010 -0.000388 0.002053 -0.002626 -0.002825 0.002075 21 C -0.000011 -0.000484 -0.000409 0.002108 -0.002555 -0.000003 22 C -0.000000 -0.000094 -0.001297 0.000419 -0.000267 0.000067 23 C 0.000001 0.000012 0.003648 0.000880 -0.000284 -0.000104 24 C 0.000005 0.000367 0.005562 0.000451 0.001561 -0.001126 25 C 0.000016 0.001310 -0.010855 0.007291 0.001694 -0.001555 26 C -0.004237 0.007934 -0.043888 0.030297 0.012858 0.015155 27 C 0.008324 -0.005131 0.012083 0.014779 -0.007010 0.026540 28 C -0.013150 -0.003098 0.003264 -0.005956 -0.007531 -0.002918 29 C -0.089431 0.009471 -0.001258 -0.001939 0.001513 0.008934 30 C 0.391708 0.026862 -0.005478 0.002430 0.002388 0.007061 31 C -0.012145 0.013878 -0.022546 -0.004888 0.008857 0.042351 32 H -0.000034 0.001503 -0.004207 -0.000119 0.000018 0.000031 33 H -0.000187 -0.023099 0.017352 0.000176 -0.000223 -0.000464 34 H 0.000156 -0.011584 0.032772 0.009806 0.001445 -0.005639 35 H -0.006240 -0.025429 0.021839 0.009446 -0.035779 -0.023348 36 H -0.000002 -0.000926 -0.001433 -0.000876 0.001651 -0.000407 37 H -0.000000 0.000288 0.000765 0.000471 -0.000508 0.000009 38 H 0.000000 -0.000011 -0.000162 -0.000043 0.000040 0.000000 39 H -0.000000 -0.000006 0.000064 0.000286 -0.000060 -0.000023 40 H 0.000000 0.000938 -0.005006 -0.007100 0.001999 0.001008 41 H 0.001354 0.001214 -0.005409 -0.002281 0.000094 -0.000191 42 H 0.004548 -0.000078 -0.000238 -0.000162 0.000074 -0.000408 43 H 0.657514 -0.002523 0.000703 0.000293 0.000200 -0.001254 44 H -0.002523 0.707205 -0.108311 -0.002717 0.001043 0.003370 45 H 0.000703 -0.108311 0.794882 0.009242 -0.005173 -0.006134 46 H 0.000293 -0.002717 0.009242 0.644747 -0.024721 -0.035252 47 H 0.000200 0.001043 -0.005173 -0.024721 0.584118 -0.003341 48 H -0.001254 0.003370 -0.006134 -0.035252 -0.003341 0.604854 Mulliken charges: 1 1 S -0.609270 2 F -0.325900 3 F -0.336300 4 O -0.525156 5 N 0.403397 6 N -0.408324 7 N -0.455909 8 N -0.155235 9 N -0.290100 10 C 0.303422 11 C 0.237017 12 C -0.325338 13 C -0.235377 14 C -0.109348 15 C -0.351967 16 C 1.028295 17 C 0.605504 18 C -0.259280 19 C -0.670186 20 C 0.566121 21 C -0.115044 22 C -0.224965 23 C 0.882196 24 C -0.370105 25 C -0.003020 26 C 0.300431 27 C -0.191716 28 C 0.017141 29 C 0.070463 30 C -0.218192 31 C 0.288148 32 H 0.026533 33 H 0.048135 34 H 0.502867 35 H 0.100487 36 H 0.036241 37 H 0.027014 38 H 0.070875 39 H 0.083940 40 H -0.014074 41 H 0.046335 42 H 0.074278 43 H 0.076507 44 H 0.058821 45 H 0.155797 46 H 0.074394 47 H 0.062960 48 H 0.047485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.609270 2 F -0.325900 3 F -0.336300 4 O -0.022289 5 N 0.403397 6 N -0.408324 7 N -0.455909 8 N -0.155235 9 N -0.290100 10 C 0.329955 11 C 0.285152 12 C -0.110720 13 C -0.235377 14 C -0.008861 15 C -0.167128 16 C 1.028295 17 C 0.641746 18 C -0.259280 19 C -0.670186 20 C 0.566121 21 C -0.088030 22 C -0.154090 23 C 0.882196 24 C -0.286165 25 C -0.017094 26 C 0.300431 27 C -0.145381 28 C 0.017141 29 C 0.144741 30 C -0.141685 31 C 0.288148 Electronic spatial extent (au): = 99916.9061 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3556 Y= 0.8590 Z= -3.1671 Tot= 12.7840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -206.4541 YY= -196.8264 ZZ= -239.2324 XY= -100.6078 XZ= -92.0914 YZ= -5.3400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7168 YY= 17.3446 ZZ= -25.0614 XY= -100.6078 XZ= -92.0914 YZ= -5.3400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -318.8265 YYY= -5167.1417 ZZZ= -4019.1044 XYY= -1037.6207 XXY= -1721.7284 XXZ= -1242.4134 XZZ= -1029.8406 YZZ= -1583.6714 YYZ= -1207.5413 XYZ= -573.4448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4235.0216 YYYY= -95146.6830 ZZZZ= -60753.6671 XXXY= -2341.6829 XXXZ= -2967.1907 YYYX= -12124.5041 YYYZ= -27517.5430 ZZZX= -12831.0093 ZZZY= -24439.4006 XXYY= -16573.0072 XXZZ= -11219.1684 YYZZ= -21966.8146 XXYZ= -8625.0270 YYXZ= -5073.5390 ZZXY= -5567.8096 N-N= 3.121453425874D+03 E-N=-1.045106187270D+04 KE= 1.790000796273D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RCAM-B3LYP TD-FC\6-311++G(2d,3p) \C22H17F2N5O1S1\JACOL\28-Feb-2024\0\\# cam-b3lyp/6-311++G(2d,3p) TD=(N States=10) nosymm scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S, 0,-2.978057,7.926407,6.673586\F,0,-1.989415,10.819168,2.82171\F,0,2.36 757,9.376283,-0.054893\O,0,1.084481,8.418441,4.469834\N,0,1.125874,11. 197406,5.089307\N,0,2.143098,10.91841,5.935863\N,0,2.702435,12.622696, 4.566925\N,0,-0.492323,7.381531,6.489977\N,0,3.769274,4.25474,11.99018 3\C,0,3.060288,11.796362,5.58394\C,0,1.480557,12.212784,4.284066\C,0,- 0.101832,10.427945,5.115859\C,0,-0.055093,9.191359,4.179646\C,0,-1.351 172,8.339219,4.373843\C,0,-1.36888,7.11787,3.44396\C,0,-1.478314,7.879 552,5.803318\C,0,-2.193847,7.228686,8.034133\C,0,-0.874524,7.012763,7. 765486\C,0,2.985385,4.722556,11.278678\C,0,0.121029,6.429869,8.68228\C ,0,-0.11449,6.371359,10.060183\C,0,0.818187,5.810052,10.914167\C,0,2.0 13894,5.30191,10.397291\C,0,2.264452,5.361993,9.023825\C,0,1.322526,5. 922476,8.178018\C,0,0.069753,9.649394,2.729937\C,0,1.17892,9.295018,1. 966152\C,0,1.283336,9.734475,0.658319\C,0,0.320491,10.524938,0.057868\ C,0,-0.791307,10.885722,0.808378\C,0,-0.893042,10.445742,2.114685\H,0, 4.018739,11.847716,6.081354\H,0,0.825724,12.618008,3.526308\H,0,0.9129 55,7.973627,5.322935\H,0,-2.207704,8.974699,4.140635\H,0,-2.744113,7.0 02893,8.934742\H,0,-1.027603,6.782097,10.47528\H,0,0.628829,5.770798,1 1.980412\H,0,3.191757,4.967854,8.624693\H,0,1.511323,5.963704,7.112578 \H,0,1.953978,8.677619,2.39886\H,0,0.440836,10.847483,-0.969071\H,0,-1 .579813,11.502657,0.39457\H,0,-0.929714,11.081081,4.841289\H,0,-0.2400 84,10.104669,6.146836\H,0,-0.486705,6.499197,3.616869\H,0,-2.259821,6. 513975,3.627443\H,0,-1.377196,7.427804,2.397705\\Version=ES64L-G16RevA .03\HF=-1795.2144992\RMSD=3.081e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 1 days 9 hours 31 minutes 16.4 seconds. Elapsed time: 0 days 5 hours 35 minutes 37.4 seconds. File lengths (MBytes): RWF= 5071 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 20:59:11 2024.